X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 12 URI H4' set-j-atoms A 13 ADE H8 R= 2.737 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.263 E(NOE)= 6.942 ======================================== set-i-atoms A 12 URI H1' set-j-atoms A 13 ADE H8 R= 5.310 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.310 E(NOE)= 9.634 NOEPRI: RMS diff. = 0.023, #(violat.> 0.2)= 2 of 928 NOEs X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 9 URI H2' set-j-atoms A 11 ADE H8 R= 4.274 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.274 E(NOE)= 7.495 ======================================== set-i-atoms A 10 CYT H6 set-j-atoms A 11 ADE H8 R= 2.739 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.261 E(NOE)= 6.807 ======================================== set-i-atoms A 10 CYT H2' set-j-atoms A 11 ADE H8 R= 3.252 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.252 E(NOE)= 6.341 ======================================== set-i-atoms A 10 CYT H3' set-j-atoms A 11 ADE H8 R= 3.386 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.386 E(NOE)= 14.921 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H8 R= 2.779 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.221 E(NOE)= 4.879 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H1' R= 5.306 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.306 E(NOE)= 9.339 ======================================== set-i-atoms A 13 ADE H3' set-j-atoms A 14 ADE H8 R= 3.224 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.224 E(NOE)= 4.999 NOEPRI: RMS diff. = 0.031, #(violat.> 0.2)= 7 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 0 of 928 NOEs X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 9 URI H2' set-j-atoms A 11 ADE H8 R= 4.359 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.359 E(NOE)= 12.910 ======================================== set-i-atoms A 10 CYT H1' set-j-atoms A 11 ADE H8 R= 2.423 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.577 E(NOE)= 33.299 ======================================== set-i-atoms A 10 CYT H2' set-j-atoms A 11 ADE H8 R= 3.326 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.326 E(NOE)= 10.624 ======================================== set-i-atoms A 10 CYT H3' set-j-atoms A 11 ADE H8 R= 3.882 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.882 E(NOE)= 77.747 ======================================== set-i-atoms A 10 CYT H4' set-j-atoms A 11 ADE H8 R= 2.293 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.707 E(NOE)= 50.038 NOEPRI: RMS diff. = 0.049, #(violat.> 0.2)= 5 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 0 of 928 NOEs X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H8 R= 2.668 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.332 E(NOE)= 11.043 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H1' R= 5.309 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.309 E(NOE)= 9.568 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.222 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.222 E(NOE)= 4.929 NOEPRI: RMS diff. = 0.025, #(violat.> 0.2)= 3 of 928 NOEs X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 10 CYT H1' set-j-atoms A 11 ADE H8 R= 5.652 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.652 E(NOE)= 42.469 ======================================== set-i-atoms A 10 CYT H4' set-j-atoms A 11 ADE H8 R= 5.445 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.445 E(NOE)= 19.770 ======================================== set-i-atoms A 11 ADE H2' set-j-atoms A 12 URI H6 R= 4.557 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.557 E(NOE)= 31.038 ======================================== set-i-atoms A 12 URI H1' set-j-atoms A 12 URI H4' R= 2.738 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.262 E(NOE)= 6.888 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.222 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.222 E(NOE)= 4.912 NOEPRI: RMS diff. = 0.041, #(violat.> 0.2)= 5 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 0 of 928 NOEs X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 9 URI H2' set-j-atoms A 11 ADE H8 R= 4.472 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.472 E(NOE)= 22.246 ======================================== set-i-atoms A 10 CYT H6 set-j-atoms A 10 CYT H3' R= 4.239 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.239 E(NOE)= 5.696 ======================================== set-i-atoms A 10 CYT H1' set-j-atoms A 11 ADE H8 R= 5.446 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.446 E(NOE)= 19.863 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 12 URI H6 R= 5.357 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.357 E(NOE)= 12.754 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H1' R= 5.318 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.318 E(NOE)= 10.120 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.492 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.492 E(NOE)= 24.247 NOEPRI: RMS diff. = 0.039, #(violat.> 0.2)= 6 of 928 NOEs X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 9 URI H1' set-j-atoms A 10 CYT H2' R= 5.326 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.326 E(NOE)= 10.611 ======================================== set-i-atoms A 9 URI H2' set-j-atoms A 11 ADE H8 R= 4.248 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.248 E(NOE)= 6.132 ======================================== set-i-atoms A 10 CYT H6 set-j-atoms A 11 ADE H8 R= 2.733 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.267 E(NOE)= 7.131 ======================================== set-i-atoms A 10 CYT H3' set-j-atoms A 11 ADE H8 R= 3.617 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.617 E(NOE)= 38.099 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 11 ADE H3' R= 3.313 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.313 E(NOE)= 9.801 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 12 URI H3' R= 4.320 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.320 E(NOE)= 10.257 ======================================== set-i-atoms A 12 URI H1' set-j-atoms A 13 ADE H8 R= 5.259 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.259 E(NOE)= 6.715 NOEPRI: RMS diff. = 0.038, #(violat.> 0.2)= 7 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 0 of 928 NOEs X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 12 URI H4' set-j-atoms A 13 ADE H8 R= 2.749 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.251 E(NOE)= 6.294 ======================================== set-i-atoms A 12 URI H1' set-j-atoms A 13 ADE H8 R= 5.316 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.316 E(NOE)= 9.968 NOEPRI: RMS diff. = 0.023, #(violat.> 0.2)= 2 of 928 NOEs X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 9 URI H1' set-j-atoms A 10 CYT H2' R= 5.209 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.209 E(NOE)= 4.387 ======================================== set-i-atoms A 9 URI H2' set-j-atoms A 11 ADE H8 R= 4.250 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.250 E(NOE)= 6.245 ======================================== set-i-atoms A 10 CYT H3' set-j-atoms A 11 ADE H8 R= 3.324 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.324 E(NOE)= 10.482 ======================================== set-i-atoms A 10 CYT H4' set-j-atoms A 11 ADE H8 R= 2.790 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.210 E(NOE)= 4.408 ======================================== set-i-atoms A 11 ADE H2 set-j-atoms A 12 URI H1' R= 5.451 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.451 E(NOE)= 20.298 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 12 URI H6 R= 5.493 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.493 E(NOE)= 24.291 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H8 R= 2.679 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.321 E(NOE)= 10.297 ======================================== set-i-atoms A 12 URI H3' set-j-atoms A 13 ADE H8 R= 3.437 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.437 E(NOE)= 19.067 ======================================== set-i-atoms A 14 ADE H3' set-j-atoms A 15 CYT H1' R= 5.206 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.206 E(NOE)= 4.263 ======================================== set-i-atoms A 11 ADE H1' set-j-atoms A 12 URI H6 R= 2.675 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.325 E(NOE)= 10.564 NOEPRI: RMS diff. = 0.040, #(violat.> 0.2)= 10 of 928 NOEs X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H8 R= 2.690 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.310 E(NOE)= 9.637 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H1' R= 5.375 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.375 E(NOE)= 14.072 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.213 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.213 E(NOE)= 4.534 NOEPRI: RMS diff. = 0.026, #(violat.> 0.2)= 3 of 928 NOEs X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 12 URI H6 R= 5.339 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.339 E(NOE)= 11.487 ======================================== set-i-atoms A 12 URI H4' set-j-atoms A 13 ADE H8 R= 2.762 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.238 E(NOE)= 5.641 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.331 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.331 E(NOE)= 10.960 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 3 of 928 NOEs X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 9 URI H6 set-j-atoms A 9 URI H3' R= 2.797 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.203 E(NOE)= 4.105 ======================================== set-i-atoms A 9 URI H1' set-j-atoms A 10 CYT H2' R= 5.472 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.472 E(NOE)= 22.306 ======================================== set-i-atoms A 9 URI H2' set-j-atoms A 11 ADE H8 R= 4.334 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.334 E(NOE)= 11.124 ======================================== set-i-atoms A 10 CYT H3' set-j-atoms A 11 ADE H8 R= 3.485 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.485 E(NOE)= 23.564 ======================================== set-i-atoms A 10 CYT H4' set-j-atoms A 11 ADE H8 R= 2.569 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.431 E(NOE)= 18.598 NOEPRI: RMS diff. = 0.036, #(violat.> 0.2)= 5 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 0 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 0 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 0 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 0 of 928 NOEs X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H1' R= 5.307 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.307 E(NOE)= 9.398 NOEPRI: RMS diff. = 0.023, #(violat.> 0.2)= 1 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 0 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 0 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 0 of 928 NOEs X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 12 URI H6 R= 5.276 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.276 E(NOE)= 7.598 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 1 of 928 NOEs X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 12 URI H4' set-j-atoms A 13 ADE H8 R= 2.799 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.201 E(NOE)= 4.054 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.464 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.464 E(NOE)= 21.488 NOEPRI: RMS diff. = 0.026, #(violat.> 0.2)= 2 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.2)= 0 of 928 NOEs X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 12 URI H6 R= 5.318 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.318 E(NOE)= 10.096 NOEPRI: RMS diff. = 0.024, #(violat.> 0.2)= 1 of 928 NOEs X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 1 GUA H1' set-j-atoms A 1 GUA H3' R= 3.544 NOE= 3.86 (- 0.10/+ 0.10) Delta= 0.213 E(NOE)= 4.518 ======================================== set-i-atoms A 1 GUA H1' set-j-atoms A 1 GUA H21 R= 6.100 NOE= 4.77 (- 0.10/+ 0.10) Delta= -1.226 E(NOE)= 150.226 ======================================== set-i-atoms A 1 GUA H1' set-j-atoms A 1 GUA H8 R= 3.346 NOE= 3.73 (- 0.10/+ 0.10) Delta= 0.281 E(NOE)= 7.870 ======================================== set-i-atoms A 1 GUA H1' set-j-atoms A 2 GUA H8 R= 2.886 NOE= 4.32 (- 0.10/+ 0.10) Delta= 1.333 E(NOE)= 177.820 ======================================== set-i-atoms A 1 GUA H2' set-j-atoms A 1 GUA H21 R= 4.011 NOE= 4.70 (- 0.10/+ 0.10) Delta= 0.591 E(NOE)= 34.965 ======================================== set-i-atoms A 1 GUA H2' set-j-atoms A 1 GUA H8 R= 4.450 NOE= 4.15 (- 0.10/+ 0.10) Delta= -0.201 E(NOE)= 4.035 ======================================== set-i-atoms A 1 GUA H2' set-j-atoms A 2 GUA H1' R= 4.642 NOE= 4.19 (- 0.10/+ 0.10) Delta= -0.349 E(NOE)= 12.189 ======================================== set-i-atoms A 1 GUA H2' set-j-atoms A 2 GUA H3' R= 3.826 NOE= 4.26 (- 0.10/+ 0.10) Delta= 0.337 E(NOE)= 11.384 ======================================== set-i-atoms A 1 GUA H2' set-j-atoms A 2 GUA H5' R= 2.590 NOE= 2.89 (- 0.10/+ 0.10) Delta= 0.200 E(NOE)= 4.007 ======================================== set-i-atoms A 1 GUA H2' set-j-atoms A 2 GUA H5'' R= 3.803 NOE= 4.27 (- 0.10/+ 0.10) Delta= 0.365 E(NOE)= 13.293 ======================================== set-i-atoms A 1 GUA H3' set-j-atoms A 2 GUA H8 R= 3.896 NOE= 3.02 (- 0.10/+ 0.10) Delta= -0.772 E(NOE)= 59.523 ======================================== set-i-atoms A 1 GUA H21 set-j-atoms A 2 GUA H1' R= 3.797 NOE= 3.25 (- 0.10/+ 0.10) Delta= -0.442 E(NOE)= 19.519 ======================================== set-i-atoms A 1 GUA H21 set-j-atoms A 2 GUA H8 R= 3.388 NOE= 4.88 (- 0.10/+ 0.10) Delta= 1.388 E(NOE)= 192.641 ======================================== set-i-atoms A 1 GUA H22 set-j-atoms A 2 GUA H1' R= 4.513 NOE= 4.21 (- 0.10/+ 0.10) Delta= -0.208 E(NOE)= 4.328 ======================================== set-i-atoms A 1 GUA H22 set-j-atoms A 2 GUA H1 R= 5.138 NOE= 4.79 (- 0.10/+ 0.10) Delta= -0.248 E(NOE)= 6.139 ======================================== set-i-atoms A 1 GUA H22 set-j-atoms A 21 CYT H1' R= 3.405 NOE= 4.32 (- 0.10/+ 0.10) Delta= 0.812 E(NOE)= 66.009 ======================================== set-i-atoms A 1 GUA H22 set-j-atoms A 21 CYT H2' R= 5.596 NOE= 4.67 (- 0.10/+ 0.10) Delta= -0.829 E(NOE)= 68.735 ======================================== set-i-atoms A 1 GUA H1 set-j-atoms A 20 CYT H42 R= 5.057 NOE= 4.75 (- 0.10/+ 0.10) Delta= -0.209 E(NOE)= 4.355 ======================================== set-i-atoms A 2 GUA H1' set-j-atoms A 2 GUA H21 R= 5.319 NOE= 4.78 (- 0.10/+ 0.10) Delta= -0.444 E(NOE)= 19.711 ======================================== set-i-atoms A 2 GUA H1' set-j-atoms A 2 GUA H8 R= 3.395 NOE= 3.73 (- 0.10/+ 0.10) Delta= 0.232 E(NOE)= 5.380 ======================================== set-i-atoms A 2 GUA H1' set-j-atoms A 3 CYT H6 R= 3.732 NOE= 4.30 (- 0.10/+ 0.10) Delta= 0.466 E(NOE)= 21.753 ======================================== set-i-atoms A 2 GUA H2' set-j-atoms A 2 GUA H21 R= 4.295 NOE= 4.70 (- 0.10/+ 0.10) Delta= 0.307 E(NOE)= 9.404 ======================================== set-i-atoms A 2 GUA H2' set-j-atoms A 3 CYT H1' R= 3.446 NOE= 4.19 (- 0.10/+ 0.10) Delta= 0.646 E(NOE)= 41.732 ======================================== set-i-atoms A 2 GUA H2' set-j-atoms A 3 CYT H3' R= 3.924 NOE= 4.26 (- 0.10/+ 0.10) Delta= 0.239 E(NOE)= 5.704 ======================================== set-i-atoms A 2 GUA H2' set-j-atoms A 3 CYT H4' R= 4.004 NOE= 4.44 (- 0.10/+ 0.10) Delta= 0.338 E(NOE)= 11.393 ======================================== set-i-atoms A 2 GUA H2' set-j-atoms A 3 CYT H5'' R= 3.742 NOE= 4.27 (- 0.10/+ 0.10) Delta= 0.426 E(NOE)= 18.153 ======================================== set-i-atoms A 2 GUA H3' set-j-atoms A 2 GUA H8 R= 3.633 NOE= 3.20 (- 0.10/+ 0.10) Delta= -0.337 E(NOE)= 11.390 ======================================== set-i-atoms A 2 GUA H3' set-j-atoms A 3 CYT H5' R= 4.339 NOE= 3.96 (- 0.10/+ 0.10) Delta= -0.281 E(NOE)= 7.880 ======================================== set-i-atoms A 2 GUA H3' set-j-atoms A 3 CYT H5'' R= 5.278 NOE= 4.91 (- 0.10/+ 0.10) Delta= -0.270 E(NOE)= 7.267 ======================================== set-i-atoms A 2 GUA H3' set-j-atoms A 3 CYT H5 R= 3.821 NOE= 3.31 (- 0.10/+ 0.10) Delta= -0.407 E(NOE)= 16.550 ======================================== set-i-atoms A 2 GUA H5'' set-j-atoms A 2 GUA H8 R= 4.853 NOE= 4.37 (- 0.10/+ 0.10) Delta= -0.385 E(NOE)= 14.795 ======================================== set-i-atoms A 2 GUA H21 set-j-atoms A 3 CYT H1' R= 3.921 NOE= 3.25 (- 0.10/+ 0.10) Delta= -0.566 E(NOE)= 32.085 ======================================== set-i-atoms A 2 GUA H21 set-j-atoms A 3 CYT H6 R= 3.278 NOE= 4.83 (- 0.10/+ 0.10) Delta= 1.448 E(NOE)= 209.657 ======================================== set-i-atoms A 2 GUA H21 set-j-atoms A 19 GUA H22 R= 5.095 NOE= 4.57 (- 0.10/+ 0.10) Delta= -0.424 E(NOE)= 17.951 ======================================== set-i-atoms A 2 GUA H21 set-j-atoms A 21 CYT H1' R= 5.027 NOE= 4.49 (- 0.10/+ 0.10) Delta= -0.434 E(NOE)= 18.814 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 3 CYT H1' R= 4.789 NOE= 4.21 (- 0.10/+ 0.10) Delta= -0.484 E(NOE)= 23.438 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 19 GUA H21 R= 5.222 NOE= 4.57 (- 0.10/+ 0.10) Delta= -0.551 E(NOE)= 30.332 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 19 GUA H22 R= 4.175 NOE= 3.56 (- 0.10/+ 0.10) Delta= -0.510 E(NOE)= 26.012 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 19 GUA H1 R= 4.515 NOE= 4.14 (- 0.10/+ 0.10) Delta= -0.278 E(NOE)= 7.746 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 20 CYT H1' R= 5.027 NOE= 4.32 (- 0.10/+ 0.10) Delta= -0.610 E(NOE)= 37.255 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 20 CYT H2' R= 5.331 NOE= 4.67 (- 0.10/+ 0.10) Delta= -0.565 E(NOE)= 31.929 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 21 CYT H1' R= 4.701 NOE= 4.37 (- 0.10/+ 0.10) Delta= -0.227 E(NOE)= 5.134 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 21 CYT H6 R= 5.490 NOE= 4.96 (- 0.10/+ 0.10) Delta= -0.429 E(NOE)= 18.374 ======================================== set-i-atoms A 2 GUA H8 set-j-atoms A 3 CYT H5 R= 4.434 NOE= 3.90 (- 0.10/+ 0.10) Delta= -0.435 E(NOE)= 18.884 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 3 CYT H41 R= 3.583 NOE= 4.35 (- 0.10/+ 0.10) Delta= 0.670 E(NOE)= 44.838 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 3 CYT H42 R= 3.210 NOE= 3.75 (- 0.10/+ 0.10) Delta= 0.438 E(NOE)= 19.214 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 3 CYT H5 R= 4.266 NOE= 4.95 (- 0.10/+ 0.10) Delta= 0.584 E(NOE)= 34.057 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 20 CYT H41 R= 4.592 NOE= 4.02 (- 0.10/+ 0.10) Delta= -0.470 E(NOE)= 22.097 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 20 CYT H42 R= 2.886 NOE= 2.48 (- 0.10/+ 0.10) Delta= -0.308 E(NOE)= 9.470 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 21 CYT H41 R= 3.610 NOE= 4.08 (- 0.10/+ 0.10) Delta= 0.374 E(NOE)= 14.018 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 21 CYT H42 R= 2.577 NOE= 3.89 (- 0.10/+ 0.10) Delta= 1.211 E(NOE)= 146.547 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 21 CYT H5 R= 5.166 NOE= 4.40 (- 0.10/+ 0.10) Delta= -0.668 E(NOE)= 44.644 ======================================== set-i-atoms A 3 CYT H1' set-j-atoms A 4 ADE H5' R= 4.262 NOE= 4.68 (- 0.10/+ 0.10) Delta= 0.314 E(NOE)= 9.854 ======================================== set-i-atoms A 3 CYT H2' set-j-atoms A 4 ADE H1' R= 3.697 NOE= 4.19 (- 0.10/+ 0.10) Delta= 0.395 E(NOE)= 15.578 ======================================== set-i-atoms A 3 CYT H2' set-j-atoms A 4 ADE H4' R= 4.058 NOE= 4.44 (- 0.10/+ 0.10) Delta= 0.284 E(NOE)= 8.083 ======================================== set-i-atoms A 3 CYT H3' set-j-atoms A 3 CYT H5' R= 4.037 NOE= 3.69 (- 0.10/+ 0.10) Delta= -0.251 E(NOE)= 6.283 ======================================== set-i-atoms A 3 CYT H3' set-j-atoms A 4 ADE H5'' R= 5.286 NOE= 4.91 (- 0.10/+ 0.10) Delta= -0.278 E(NOE)= 7.734 ======================================== set-i-atoms A 3 CYT H3' set-j-atoms A 4 ADE H8 R= 3.480 NOE= 3.03 (- 0.10/+ 0.10) Delta= -0.347 E(NOE)= 12.075 ======================================== set-i-atoms A 3 CYT H5' set-j-atoms A 3 CYT H6 R= 3.648 NOE= 3.24 (- 0.10/+ 0.10) Delta= -0.307 E(NOE)= 9.450 ======================================== set-i-atoms A 3 CYT H5'' set-j-atoms A 3 CYT H6 R= 3.679 NOE= 4.06 (- 0.10/+ 0.10) Delta= 0.277 E(NOE)= 7.671 ======================================== set-i-atoms A 3 CYT HO2' set-j-atoms A 4 ADE H5' R= 2.606 NOE= 2.94 (- 0.10/+ 0.10) Delta= 0.235 E(NOE)= 5.526 ======================================== set-i-atoms A 3 CYT H41 set-j-atoms A 4 ADE H61 R= 4.180 NOE= 3.57 (- 0.10/+ 0.10) Delta= -0.514 E(NOE)= 26.424 ======================================== set-i-atoms A 3 CYT H41 set-j-atoms A 20 CYT H41 R= 4.490 NOE= 4.82 (- 0.10/+ 0.10) Delta= 0.227 E(NOE)= 5.169 ======================================== set-i-atoms A 3 CYT H42 set-j-atoms A 19 GUA H22 R= 3.308 NOE= 4.57 (- 0.10/+ 0.10) Delta= 1.159 E(NOE)= 134.276 ======================================== set-i-atoms A 3 CYT H42 set-j-atoms A 20 CYT H41 R= 3.395 NOE= 3.71 (- 0.10/+ 0.10) Delta= 0.210 E(NOE)= 4.393 ======================================== set-i-atoms A 3 CYT H6 set-j-atoms A 4 ADE H8 R= 5.172 NOE= 4.78 (- 0.10/+ 0.10) Delta= -0.295 E(NOE)= 8.690 ======================================== set-i-atoms A 3 CYT H5 set-j-atoms A 4 ADE H61 R= 5.631 NOE= 4.82 (- 0.10/+ 0.10) Delta= -0.710 E(NOE)= 50.443 ======================================== set-i-atoms A 4 ADE H1' set-j-atoms A 19 GUA H21 R= 5.400 NOE= 4.49 (- 0.10/+ 0.10) Delta= -0.806 E(NOE)= 64.893 ======================================== set-i-atoms A 4 ADE H1' set-j-atoms A 19 GUA H22 R= 3.855 NOE= 4.37 (- 0.10/+ 0.10) Delta= 0.419 E(NOE)= 17.558 ======================================== set-i-atoms A 4 ADE H5'' set-j-atoms A 4 ADE H8 R= 3.881 NOE= 4.33 (- 0.10/+ 0.10) Delta= 0.344 E(NOE)= 11.814 ======================================== set-i-atoms A 4 ADE H62 set-j-atoms A 18 URI H3 R= 2.704 NOE= 2.40 (- 0.10/+ 0.10) Delta= -0.208 E(NOE)= 4.337 ======================================== set-i-atoms A 4 ADE H62 set-j-atoms A 19 GUA H1 R= 3.818 NOE= 4.42 (- 0.10/+ 0.10) Delta= 0.500 E(NOE)= 24.951 ======================================== set-i-atoms A 4 ADE H61 set-j-atoms A 17 CYT H42 R= 4.897 NOE= 4.58 (- 0.10/+ 0.10) Delta= -0.218 E(NOE)= 4.773 ======================================== set-i-atoms A 4 ADE H2 set-j-atoms A 19 GUA H1' R= 5.876 NOE= 4.66 (- 0.10/+ 0.10) Delta= -1.118 E(NOE)= 124.923 ======================================== set-i-atoms A 5 GUA H22 set-j-atoms A 18 URI H1' R= 4.698 NOE= 4.37 (- 0.10/+ 0.10) Delta= -0.224 E(NOE)= 5.030 ======================================== set-i-atoms A 5 GUA H22 set-j-atoms A 18 URI H3 R= 4.524 NOE= 4.86 (- 0.10/+ 0.10) Delta= 0.236 E(NOE)= 5.548 ======================================== set-i-atoms A 18 URI H1' set-j-atoms A 18 URI HO2' R= 3.293 NOE= 2.99 (- 0.10/+ 0.10) Delta= -0.203 E(NOE)= 4.116 ======================================== set-i-atoms A 18 URI H1' set-j-atoms A 19 GUA H5' R= 5.125 NOE= 4.68 (- 0.10/+ 0.10) Delta= -0.348 E(NOE)= 12.101 ======================================== set-i-atoms A 18 URI HO2' set-j-atoms A 19 GUA H4' R= 4.060 NOE= 3.52 (- 0.10/+ 0.10) Delta= -0.439 E(NOE)= 19.271 ======================================== set-i-atoms A 18 URI H6 set-j-atoms A 19 GUA H8 R= 4.374 NOE= 4.76 (- 0.10/+ 0.10) Delta= 0.287 E(NOE)= 8.218 ======================================== set-i-atoms A 19 GUA H1' set-j-atoms A 19 GUA H21 R= 4.406 NOE= 4.78 (- 0.10/+ 0.10) Delta= 0.269 E(NOE)= 7.261 ======================================== set-i-atoms A 19 GUA H2' set-j-atoms A 19 GUA H8 R= 3.804 NOE= 4.15 (- 0.10/+ 0.10) Delta= 0.245 E(NOE)= 5.982 ======================================== set-i-atoms A 19 GUA H3' set-j-atoms A 19 GUA H8 R= 2.744 NOE= 3.20 (- 0.10/+ 0.10) Delta= 0.352 E(NOE)= 12.378 ======================================== set-i-atoms A 19 GUA H4' set-j-atoms A 20 CYT H5' R= 4.472 NOE= 4.17 (- 0.10/+ 0.10) Delta= -0.205 E(NOE)= 4.196 ======================================== set-i-atoms A 19 GUA H21 set-j-atoms A 19 GUA H1 R= 3.165 NOE= 3.48 (- 0.10/+ 0.10) Delta= 0.215 E(NOE)= 4.643 ======================================== set-i-atoms A 19 GUA H21 set-j-atoms A 20 CYT H1' R= 3.896 NOE= 3.25 (- 0.10/+ 0.10) Delta= -0.541 E(NOE)= 29.262 ======================================== set-i-atoms A 19 GUA H21 set-j-atoms A 20 CYT H6 R= 5.518 NOE= 4.83 (- 0.10/+ 0.10) Delta= -0.592 E(NOE)= 35.072 ======================================== set-i-atoms A 19 GUA H22 set-j-atoms A 20 CYT H1' R= 4.739 NOE= 4.21 (- 0.10/+ 0.10) Delta= -0.434 E(NOE)= 18.858 ======================================== set-i-atoms A 19 GUA H8 set-j-atoms A 20 CYT H5 R= 3.416 NOE= 3.90 (- 0.10/+ 0.10) Delta= 0.383 E(NOE)= 14.675 ======================================== set-i-atoms A 19 GUA H1 set-j-atoms A 20 CYT H41 R= 4.677 NOE= 4.35 (- 0.10/+ 0.10) Delta= -0.224 E(NOE)= 5.022 ======================================== set-i-atoms A 19 GUA H1 set-j-atoms A 20 CYT H5 R= 5.534 NOE= 4.95 (- 0.10/+ 0.10) Delta= -0.484 E(NOE)= 23.397 ======================================== set-i-atoms A 20 CYT H4' set-j-atoms A 20 CYT HO2' R= 3.412 NOE= 3.78 (- 0.10/+ 0.10) Delta= 0.266 E(NOE)= 7.099 ======================================== set-i-atoms A 20 CYT HO2' set-j-atoms A 21 CYT H1' R= 3.798 NOE= 4.15 (- 0.10/+ 0.10) Delta= 0.253 E(NOE)= 6.397 ======================================== set-i-atoms A 20 CYT H41 set-j-atoms A 21 CYT H42 R= 3.629 NOE= 4.12 (- 0.10/+ 0.10) Delta= 0.395 E(NOE)= 15.570 ======================================== set-i-atoms A 20 CYT H41 set-j-atoms A 21 CYT H5 R= 4.943 NOE= 4.47 (- 0.10/+ 0.10) Delta= -0.368 E(NOE)= 13.507 ======================================== set-i-atoms A 20 CYT H42 set-j-atoms A 21 CYT H41 R= 2.709 NOE= 3.06 (- 0.10/+ 0.10) Delta= 0.256 E(NOE)= 6.552 ======================================== set-i-atoms A 20 CYT H42 set-j-atoms A 21 CYT H42 R= 2.604 NOE= 3.26 (- 0.10/+ 0.10) Delta= 0.560 E(NOE)= 31.341 ======================================== set-i-atoms A 20 CYT H42 set-j-atoms A 21 CYT H5 R= 4.695 NOE= 4.39 (- 0.10/+ 0.10) Delta= -0.202 E(NOE)= 4.085 ======================================== set-i-atoms A 20 CYT H6 set-j-atoms A 21 CYT H6 R= 5.311 NOE= 4.95 (- 0.10/+ 0.10) Delta= -0.259 E(NOE)= 6.693 ======================================== set-i-atoms A 20 CYT H6 set-j-atoms A 21 CYT H5 R= 4.365 NOE= 4.00 (- 0.10/+ 0.10) Delta= -0.264 E(NOE)= 6.970 ======================================== set-i-atoms A 20 CYT H5 set-j-atoms A 21 CYT H41 R= 3.571 NOE= 4.05 (- 0.10/+ 0.10) Delta= 0.375 E(NOE)= 14.068 ======================================== set-i-atoms A 20 CYT H5 set-j-atoms A 21 CYT H5 R= 4.424 NOE= 3.99 (- 0.10/+ 0.10) Delta= -0.330 E(NOE)= 10.900 ======================================== set-i-atoms A 21 CYT H2' set-j-atoms A 21 CYT H6 R= 3.518 NOE= 4.00 (- 0.10/+ 0.10) Delta= 0.381 E(NOE)= 14.543 ======================================== set-i-atoms A 21 CYT H3' set-j-atoms A 21 CYT H6 R= 2.615 NOE= 2.99 (- 0.10/+ 0.10) Delta= 0.273 E(NOE)= 7.433 ======================================== set-i-atoms A 21 CYT H41 set-j-atoms A 21 CYT H6 R= 4.219 NOE= 4.65 (- 0.10/+ 0.10) Delta= 0.331 E(NOE)= 10.955 ======================================== set-i-atoms A 21 CYT H41 set-j-atoms A 21 CYT H5 R= 2.000 NOE= 2.42 (- 0.10/+ 0.10) Delta= 0.325 E(NOE)= 10.532 ======================================== set-i-atoms A 21 CYT H42 set-j-atoms A 21 CYT H5 R= 3.094 NOE= 3.71 (- 0.10/+ 0.10) Delta= 0.514 E(NOE)= 26.373 ======================================== set-i-atoms A 12 URI H4' set-j-atoms A 13 ADE H8 R= 2.770 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.230 E(NOE)= 5.289 ======================================== set-i-atoms A 12 URI H1' set-j-atoms A 13 ADE H8 R= 5.333 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.333 E(NOE)= 11.101 ======================================== set-i-atoms A 1 GUA O6 set-j-atoms A 21 CYT H42 R= 3.005 NOE= 1.90 (- 0.10/+ 0.10) Delta= -1.005 E(NOE)= 101.051 ======================================== set-i-atoms A 1 GUA H1 set-j-atoms A 21 CYT N3 R= 2.953 NOE= 1.94 (- 0.10/+ 0.10) Delta= -0.913 E(NOE)= 83.330 ======================================== set-i-atoms A 1 GUA H22 set-j-atoms A 21 CYT O2 R= 2.594 NOE= 1.90 (- 0.10/+ 0.10) Delta= -0.594 E(NOE)= 35.296 ======================================== set-i-atoms A 2 GUA O6 set-j-atoms A 20 CYT H42 R= 2.407 NOE= 1.90 (- 0.10/+ 0.10) Delta= -0.407 E(NOE)= 16.605 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 20 CYT N3 R= 2.905 NOE= 1.94 (- 0.10/+ 0.10) Delta= -0.865 E(NOE)= 74.850 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 20 CYT O2 R= 2.902 NOE= 1.90 (- 0.10/+ 0.10) Delta= -0.902 E(NOE)= 81.427 ======================================== set-i-atoms A 3 CYT H42 set-j-atoms A 19 GUA O6 R= 2.764 NOE= 1.90 (- 0.10/+ 0.10) Delta= -0.764 E(NOE)= 58.419 ======================================== set-i-atoms A 3 CYT N3 set-j-atoms A 19 GUA H1 R= 2.323 NOE= 1.94 (- 0.10/+ 0.10) Delta= -0.283 E(NOE)= 8.015 ======================================== set-i-atoms A 3 CYT O2 set-j-atoms A 19 GUA H22 R= 2.487 NOE= 1.90 (- 0.10/+ 0.10) Delta= -0.487 E(NOE)= 23.683 ======================================== set-i-atoms A 4 ADE N1 set-j-atoms A 18 URI H3 R= 2.301 NOE= 1.81 (- 0.10/+ 0.10) Delta= -0.391 E(NOE)= 15.269 NOEPRI: RMS diff. = 0.196, #(violat.> 0.2)= 119 of 928 NOEs X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 100.000 AVERage=center POTEntial=square-well SQCOnstant= 1.000 SQEXponent= 2 SQOFfset= 0.000 ======================================== set-i-atoms A 7 GUA H8 set-j-atoms A 8 CYT H6 R= 5.286 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.286 E(NOE)= 8.159 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 12 URI H6 R= 5.290 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.290 E(NOE)= 8.429 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H1' R= 5.353 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.353 E(NOE)= 12.453 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.352 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.352 E(NOE)= 12.395 NOEPRI: RMS diff. = 0.031, #(violat.> 0.2)= 4 of 928 NOEs