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 H1' set-j-atoms A 13 ADE H8 R= 5.288 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.288 E(NOE)= 8.276 NOEPRI: RMS diff. = 0.018, #(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 9 URI H2' set-j-atoms A 11 ADE H8 R= 4.320 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.320 E(NOE)= 10.267 ======================================== set-i-atoms A 10 CYT H6 set-j-atoms A 11 ADE H8 R= 2.782 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.218 E(NOE)= 4.755 ======================================== set-i-atoms A 10 CYT H2' set-j-atoms A 11 ADE H8 R= 3.261 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.261 E(NOE)= 6.799 ======================================== set-i-atoms A 10 CYT H3' set-j-atoms A 11 ADE H8 R= 3.370 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.370 E(NOE)= 13.656 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H8 R= 2.787 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.213 E(NOE)= 4.519 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H1' R= 5.317 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.317 E(NOE)= 10.039 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.234 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.234 E(NOE)= 5.490 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 7 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.011, #(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= 4.415 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.415 E(NOE)= 17.246 ======================================== set-i-atoms A 10 CYT H1' set-j-atoms A 11 ADE H8 R= 2.328 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.672 E(NOE)= 45.151 ======================================== set-i-atoms A 10 CYT H2' set-j-atoms A 11 ADE H8 R= 3.354 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.354 E(NOE)= 12.539 ======================================== set-i-atoms A 10 CYT H3' set-j-atoms A 11 ADE H8 R= 3.891 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.891 E(NOE)= 79.392 ======================================== set-i-atoms A 10 CYT H4' set-j-atoms A 11 ADE H8 R= 2.340 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.660 E(NOE)= 43.547 NOEPRI: RMS diff. = 0.048, #(violat.> 0.2)= 5 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.010, #(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= 2.690 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.310 E(NOE)= 9.626 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H1' R= 5.305 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.305 E(NOE)= 9.305 NOEPRI: RMS diff. = 0.020, #(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 10 CYT H6 R= 5.444 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.444 E(NOE)= 19.733 ======================================== set-i-atoms A 9 URI H2' set-j-atoms A 11 ADE H8 R= 4.504 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.504 E(NOE)= 25.401 ======================================== set-i-atoms A 10 CYT H1' set-j-atoms A 11 ADE H8 R= 5.912 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.912 E(NOE)= 83.138 ======================================== set-i-atoms A 10 CYT H4' set-j-atoms A 11 ADE H8 R= 5.646 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.646 E(NOE)= 41.775 ======================================== set-i-atoms A 11 ADE H2 set-j-atoms A 12 URI H1' R= 5.362 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.362 E(NOE)= 13.074 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 12 URI H6 R= 2.779 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.221 E(NOE)= 4.898 ======================================== set-i-atoms A 11 ADE H2' set-j-atoms A 12 URI H6 R= 4.769 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.769 E(NOE)= 59.196 ======================================== set-i-atoms A 11 ADE H3' set-j-atoms A 12 URI H6 R= 2.763 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.237 E(NOE)= 5.627 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 12 URI H3' R= 4.355 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.355 E(NOE)= 12.625 ======================================== set-i-atoms A 12 URI H1' set-j-atoms A 12 URI H4' R= 2.724 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.276 E(NOE)= 7.617 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H8 R= 2.699 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.301 E(NOE)= 9.076 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.569 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.569 E(NOE)= 32.324 NOEPRI: RMS diff. = 0.060, #(violat.> 0.2)= 12 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.011, #(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= 4.585 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.585 E(NOE)= 34.212 ======================================== set-i-atoms A 10 CYT H1' set-j-atoms A 11 ADE H8 R= 5.297 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.297 E(NOE)= 8.823 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 12 URI H6 R= 5.209 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.209 E(NOE)= 4.348 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H1' R= 5.344 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.344 E(NOE)= 11.834 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.407 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.407 E(NOE)= 16.588 NOEPRI: RMS diff. = 0.034, #(violat.> 0.2)= 5 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= 4.348 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.348 E(NOE)= 12.100 ======================================== set-i-atoms A 10 CYT H2' set-j-atoms A 11 ADE H8 R= 3.218 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.218 E(NOE)= 4.735 ======================================== set-i-atoms A 10 CYT H3' set-j-atoms A 11 ADE H8 R= 3.534 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.534 E(NOE)= 28.473 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 11 ADE H3' R= 3.253 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.253 E(NOE)= 6.419 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 12 URI H3' R= 4.248 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.248 E(NOE)= 6.167 NOEPRI: RMS diff. = 0.032, #(violat.> 0.2)= 5 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.011, #(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 H1' set-j-atoms A 13 ADE H8 R= 5.285 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.285 E(NOE)= 8.139 NOEPRI: RMS diff. = 0.018, #(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 9 URI H1' set-j-atoms A 10 CYT H2' R= 5.333 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.333 E(NOE)= 11.079 ======================================== set-i-atoms A 10 CYT H3' set-j-atoms A 11 ADE H8 R= 3.394 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.394 E(NOE)= 15.535 ======================================== set-i-atoms A 11 ADE H2 set-j-atoms A 12 URI H1' R= 5.413 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.413 E(NOE)= 17.039 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 12 URI H6 R= 5.477 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.477 E(NOE)= 22.766 ======================================== set-i-atoms A 12 URI H2' set-j-atoms A 13 ADE H8 R= 2.762 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.238 E(NOE)= 5.667 ======================================== set-i-atoms A 12 URI H3' set-j-atoms A 13 ADE H8 R= 3.346 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.346 E(NOE)= 11.982 ======================================== set-i-atoms A 13 ADE H8 set-j-atoms A 13 ADE H4' R= 4.203 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.203 E(NOE)= 4.128 ======================================== set-i-atoms A 11 ADE H1' set-j-atoms A 12 URI H6 R= 2.667 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.333 E(NOE)= 11.059 NOEPRI: RMS diff. = 0.036, #(violat.> 0.2)= 8 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.011, #(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= 5.323 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.323 E(NOE)= 10.449 ======================================== set-i-atoms A 12 URI H4' set-j-atoms A 13 ADE H8 R= 2.773 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.227 E(NOE)= 5.170 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.251 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.251 E(NOE)= 6.325 NOEPRI: RMS diff. = 0.022, #(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 H1' set-j-atoms A 10 CYT H2' R= 5.540 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.540 E(NOE)= 29.125 ======================================== set-i-atoms A 9 URI H1' set-j-atoms A 11 ADE H8 R= 4.245 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.245 E(NOE)= 5.999 ======================================== set-i-atoms A 9 URI H2' set-j-atoms A 11 ADE H8 R= 4.239 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.239 E(NOE)= 5.718 ======================================== set-i-atoms A 10 CYT H3' set-j-atoms A 11 ADE H8 R= 3.470 NOE= 2.40 (- 0.60/+ 0.60) Delta= -0.470 E(NOE)= 22.132 ======================================== set-i-atoms A 10 CYT H4' set-j-atoms A 11 ADE H8 R= 2.516 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.484 E(NOE)= 23.458 NOEPRI: RMS diff. = 0.033, #(violat.> 0.2)= 5 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.012, #(violat.> 0.2)= 0 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.010, #(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 H6 set-j-atoms A 9 URI H2' R= 4.226 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.226 E(NOE)= 5.104 NOEPRI: RMS diff. = 0.013, #(violat.> 0.2)= 1 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.011, #(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= 5.315 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.315 E(NOE)= 9.949 ======================================== set-i-atoms A 13 ADE H1' set-j-atoms A 14 ADE H1' R= 4.218 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.218 E(NOE)= 4.761 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 2 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.011, #(violat.> 0.2)= 0 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.011, #(violat.> 0.2)= 0 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.011, #(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= 5.259 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.259 E(NOE)= 6.692 NOEPRI: RMS diff. = 0.015, #(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 11 ADE H8 set-j-atoms A 12 URI H6 R= 5.333 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.333 E(NOE)= 11.113 ======================================== set-i-atoms A 12 URI H4' set-j-atoms A 13 ADE H8 R= 2.771 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.229 E(NOE)= 5.243 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.292 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.292 E(NOE)= 8.536 NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 3 of 928 NOEs X-PLOR>print threshold=0.2 noe NOEPRI: RMS diff. = 0.011, #(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= 5.288 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.288 E(NOE)= 8.315 NOEPRI: RMS diff. = 0.016, #(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= 3.548 NOE= 3.86 (- 0.10/+ 0.10) Delta= 0.209 E(NOE)= 4.386 ======================================== set-i-atoms A 1 GUA H1' set-j-atoms A 1 GUA H21 R= 6.092 NOE= 4.77 (- 0.10/+ 0.10) Delta= -1.218 E(NOE)= 148.414 ======================================== set-i-atoms A 1 GUA H1' set-j-atoms A 1 GUA H8 R= 3.294 NOE= 3.73 (- 0.10/+ 0.10) Delta= 0.333 E(NOE)= 11.096 ======================================== set-i-atoms A 1 GUA H1' set-j-atoms A 2 GUA H8 R= 2.935 NOE= 4.32 (- 0.10/+ 0.10) Delta= 1.284 E(NOE)= 164.902 ======================================== set-i-atoms A 1 GUA H2' set-j-atoms A 1 GUA H21 R= 4.001 NOE= 4.70 (- 0.10/+ 0.10) Delta= 0.601 E(NOE)= 36.092 ======================================== set-i-atoms A 1 GUA H2' set-j-atoms A 1 GUA H8 R= 4.480 NOE= 4.15 (- 0.10/+ 0.10) Delta= -0.231 E(NOE)= 5.352 ======================================== set-i-atoms A 1 GUA H2' set-j-atoms A 2 GUA H1' R= 4.578 NOE= 4.19 (- 0.10/+ 0.10) Delta= -0.285 E(NOE)= 8.138 ======================================== set-i-atoms A 1 GUA H2' set-j-atoms A 2 GUA H5'' R= 3.822 NOE= 4.27 (- 0.10/+ 0.10) Delta= 0.346 E(NOE)= 11.988 ======================================== set-i-atoms A 1 GUA H3' set-j-atoms A 1 GUA H8 R= 3.562 NOE= 3.20 (- 0.10/+ 0.10) Delta= -0.266 E(NOE)= 7.075 ======================================== set-i-atoms A 1 GUA H3' set-j-atoms A 2 GUA H8 R= 3.831 NOE= 3.02 (- 0.10/+ 0.10) Delta= -0.707 E(NOE)= 50.055 ======================================== set-i-atoms A 1 GUA H21 set-j-atoms A 2 GUA H1' R= 4.136 NOE= 3.25 (- 0.10/+ 0.10) Delta= -0.781 E(NOE)= 60.955 ======================================== set-i-atoms A 1 GUA H21 set-j-atoms A 2 GUA H8 R= 3.300 NOE= 4.88 (- 0.10/+ 0.10) Delta= 1.476 E(NOE)= 217.784 ======================================== set-i-atoms A 1 GUA H22 set-j-atoms A 2 GUA H1' R= 4.731 NOE= 4.21 (- 0.10/+ 0.10) Delta= -0.426 E(NOE)= 18.168 ======================================== set-i-atoms A 1 GUA H22 set-j-atoms A 2 GUA H21 R= 4.080 NOE= 4.77 (- 0.10/+ 0.10) Delta= 0.593 E(NOE)= 35.167 ======================================== set-i-atoms A 1 GUA H22 set-j-atoms A 2 GUA H1 R= 5.321 NOE= 4.79 (- 0.10/+ 0.10) Delta= -0.431 E(NOE)= 18.536 ======================================== set-i-atoms A 1 GUA H22 set-j-atoms A 21 CYT H1' R= 3.191 NOE= 4.32 (- 0.10/+ 0.10) Delta= 1.026 E(NOE)= 105.168 ======================================== set-i-atoms A 1 GUA H22 set-j-atoms A 21 CYT H2' R= 5.463 NOE= 4.67 (- 0.10/+ 0.10) Delta= -0.696 E(NOE)= 48.504 ======================================== set-i-atoms A 1 GUA H22 set-j-atoms A 21 CYT H42 R= 4.246 NOE= 4.57 (- 0.10/+ 0.10) Delta= 0.220 E(NOE)= 4.826 ======================================== set-i-atoms A 1 GUA H1 set-j-atoms A 21 CYT H41 R= 4.424 NOE= 4.02 (- 0.10/+ 0.10) Delta= -0.301 E(NOE)= 9.087 ======================================== set-i-atoms A 1 GUA H1 set-j-atoms A 21 CYT H42 R= 2.945 NOE= 2.48 (- 0.10/+ 0.10) Delta= -0.366 E(NOE)= 13.368 ======================================== set-i-atoms A 2 GUA H1' set-j-atoms A 2 GUA H21 R= 5.587 NOE= 4.78 (- 0.10/+ 0.10) Delta= -0.712 E(NOE)= 50.716 ======================================== set-i-atoms A 2 GUA H1' set-j-atoms A 2 GUA H8 R= 3.229 NOE= 3.73 (- 0.10/+ 0.10) Delta= 0.398 E(NOE)= 15.808 ======================================== set-i-atoms A 2 GUA H1' set-j-atoms A 3 CYT H6 R= 3.650 NOE= 4.30 (- 0.10/+ 0.10) Delta= 0.548 E(NOE)= 30.019 ======================================== set-i-atoms A 2 GUA H2' set-j-atoms A 3 CYT H1' R= 3.544 NOE= 4.19 (- 0.10/+ 0.10) Delta= 0.548 E(NOE)= 30.070 ======================================== set-i-atoms A 2 GUA H2' set-j-atoms A 3 CYT H3' R= 3.855 NOE= 4.26 (- 0.10/+ 0.10) Delta= 0.308 E(NOE)= 9.493 ======================================== set-i-atoms A 2 GUA H2' set-j-atoms A 3 CYT H4' R= 3.998 NOE= 4.44 (- 0.10/+ 0.10) Delta= 0.344 E(NOE)= 11.808 ======================================== set-i-atoms A 2 GUA H2' set-j-atoms A 3 CYT H5'' R= 3.715 NOE= 4.27 (- 0.10/+ 0.10) Delta= 0.453 E(NOE)= 20.541 ======================================== set-i-atoms A 2 GUA H3' set-j-atoms A 2 GUA H8 R= 3.624 NOE= 3.20 (- 0.10/+ 0.10) Delta= -0.328 E(NOE)= 10.770 ======================================== set-i-atoms A 2 GUA H3' set-j-atoms A 3 CYT H5' R= 4.402 NOE= 3.96 (- 0.10/+ 0.10) Delta= -0.344 E(NOE)= 11.827 ======================================== set-i-atoms A 2 GUA H3' set-j-atoms A 3 CYT H5'' R= 5.334 NOE= 4.91 (- 0.10/+ 0.10) Delta= -0.326 E(NOE)= 10.618 ======================================== set-i-atoms A 2 GUA H3' set-j-atoms A 3 CYT H5 R= 3.617 NOE= 3.31 (- 0.10/+ 0.10) Delta= -0.203 E(NOE)= 4.141 ======================================== set-i-atoms A 2 GUA H5'' set-j-atoms A 2 GUA H8 R= 4.670 NOE= 4.37 (- 0.10/+ 0.10) Delta= -0.202 E(NOE)= 4.076 ======================================== set-i-atoms A 2 GUA H21 set-j-atoms A 3 CYT H1' R= 4.713 NOE= 3.25 (- 0.10/+ 0.10) Delta= -1.358 E(NOE)= 184.306 ======================================== set-i-atoms A 2 GUA H21 set-j-atoms A 3 CYT H6 R= 3.344 NOE= 4.83 (- 0.10/+ 0.10) Delta= 1.382 E(NOE)= 191.068 ======================================== set-i-atoms A 2 GUA H21 set-j-atoms A 21 CYT H1' R= 5.438 NOE= 4.49 (- 0.10/+ 0.10) Delta= -0.845 E(NOE)= 71.346 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 3 CYT H1' R= 5.782 NOE= 4.21 (- 0.10/+ 0.10) Delta= -1.477 E(NOE)= 218.028 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 19 GUA H21 R= 5.457 NOE= 4.57 (- 0.10/+ 0.10) Delta= -0.786 E(NOE)= 61.802 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 19 GUA H22 R= 4.351 NOE= 3.56 (- 0.10/+ 0.10) Delta= -0.686 E(NOE)= 47.000 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 20 CYT H1' R= 5.317 NOE= 4.32 (- 0.10/+ 0.10) Delta= -0.900 E(NOE)= 80.951 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 20 CYT H2' R= 5.642 NOE= 4.67 (- 0.10/+ 0.10) Delta= -0.876 E(NOE)= 76.737 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 20 CYT H42 R= 4.164 NOE= 4.57 (- 0.10/+ 0.10) Delta= 0.302 E(NOE)= 9.140 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 21 CYT H1' R= 4.980 NOE= 4.37 (- 0.10/+ 0.10) Delta= -0.506 E(NOE)= 25.568 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 21 CYT H6 R= 5.651 NOE= 4.96 (- 0.10/+ 0.10) Delta= -0.590 E(NOE)= 34.808 ======================================== set-i-atoms A 2 GUA H8 set-j-atoms A 3 CYT H5 R= 4.792 NOE= 3.90 (- 0.10/+ 0.10) Delta= -0.793 E(NOE)= 62.916 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 3 CYT H41 R= 3.338 NOE= 4.35 (- 0.10/+ 0.10) Delta= 0.915 E(NOE)= 83.778 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 3 CYT H42 R= 2.302 NOE= 3.75 (- 0.10/+ 0.10) Delta= 1.346 E(NOE)= 181.198 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 19 GUA H1 R= 2.658 NOE= 3.52 (- 0.10/+ 0.10) Delta= 0.762 E(NOE)= 58.061 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 21 CYT H42 R= 2.643 NOE= 3.89 (- 0.10/+ 0.10) Delta= 1.145 E(NOE)= 131.159 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 21 CYT H5 R= 5.575 NOE= 4.40 (- 0.10/+ 0.10) Delta= -1.077 E(NOE)= 116.041 ======================================== set-i-atoms A 3 CYT H1' set-j-atoms A 4 ADE H5' R= 4.309 NOE= 4.68 (- 0.10/+ 0.10) Delta= 0.267 E(NOE)= 7.153 ======================================== set-i-atoms A 3 CYT H2' set-j-atoms A 4 ADE H1' R= 3.767 NOE= 4.19 (- 0.10/+ 0.10) Delta= 0.325 E(NOE)= 10.577 ======================================== set-i-atoms A 3 CYT H2' set-j-atoms A 4 ADE H4' R= 4.055 NOE= 4.44 (- 0.10/+ 0.10) Delta= 0.287 E(NOE)= 8.250 ======================================== set-i-atoms A 3 CYT H2' set-j-atoms A 19 GUA H22 R= 5.199 NOE= 4.67 (- 0.10/+ 0.10) Delta= -0.433 E(NOE)= 18.736 ======================================== set-i-atoms A 3 CYT H3' set-j-atoms A 3 CYT H5' R= 4.020 NOE= 3.69 (- 0.10/+ 0.10) Delta= -0.234 E(NOE)= 5.489 ======================================== set-i-atoms A 3 CYT H3' set-j-atoms A 4 ADE H5'' R= 5.228 NOE= 4.91 (- 0.10/+ 0.10) Delta= -0.220 E(NOE)= 4.829 ======================================== set-i-atoms A 3 CYT H3' set-j-atoms A 4 ADE H8 R= 3.462 NOE= 3.03 (- 0.10/+ 0.10) Delta= -0.329 E(NOE)= 10.799 ======================================== set-i-atoms A 3 CYT H5'' set-j-atoms A 3 CYT H6 R= 3.531 NOE= 4.06 (- 0.10/+ 0.10) Delta= 0.425 E(NOE)= 18.060 ======================================== set-i-atoms A 3 CYT HO2' set-j-atoms A 4 ADE H5' R= 2.618 NOE= 2.94 (- 0.10/+ 0.10) Delta= 0.223 E(NOE)= 4.972 ======================================== set-i-atoms A 3 CYT H41 set-j-atoms A 4 ADE H62 R= 5.064 NOE= 4.59 (- 0.10/+ 0.10) Delta= -0.371 E(NOE)= 13.751 ======================================== set-i-atoms A 3 CYT H41 set-j-atoms A 4 ADE H61 R= 4.117 NOE= 3.57 (- 0.10/+ 0.10) Delta= -0.451 E(NOE)= 20.349 ======================================== set-i-atoms A 3 CYT H41 set-j-atoms A 19 GUA H1 R= 4.798 NOE= 4.02 (- 0.10/+ 0.10) Delta= -0.675 E(NOE)= 45.496 ======================================== set-i-atoms A 3 CYT H41 set-j-atoms A 20 CYT H41 R= 5.181 NOE= 4.82 (- 0.10/+ 0.10) Delta= -0.264 E(NOE)= 6.970 ======================================== set-i-atoms A 3 CYT H41 set-j-atoms A 20 CYT H42 R= 4.059 NOE= 3.71 (- 0.10/+ 0.10) Delta= -0.254 E(NOE)= 6.467 ======================================== set-i-atoms A 3 CYT H42 set-j-atoms A 4 ADE H61 R= 3.336 NOE= 3.02 (- 0.10/+ 0.10) Delta= -0.211 E(NOE)= 4.451 ======================================== set-i-atoms A 3 CYT H42 set-j-atoms A 19 GUA H22 R= 3.770 NOE= 4.57 (- 0.10/+ 0.10) Delta= 0.697 E(NOE)= 48.626 ======================================== set-i-atoms A 3 CYT H42 set-j-atoms A 19 GUA H1 R= 3.360 NOE= 2.48 (- 0.10/+ 0.10) Delta= -0.781 E(NOE)= 61.037 ======================================== set-i-atoms A 3 CYT H5 set-j-atoms A 4 ADE H61 R= 5.939 NOE= 4.82 (- 0.10/+ 0.10) Delta= -1.018 E(NOE)= 103.598 ======================================== set-i-atoms A 4 ADE H1' set-j-atoms A 19 GUA H21 R= 5.417 NOE= 4.49 (- 0.10/+ 0.10) Delta= -0.823 E(NOE)= 67.783 ======================================== set-i-atoms A 4 ADE H1' set-j-atoms A 19 GUA H22 R= 3.993 NOE= 4.37 (- 0.10/+ 0.10) Delta= 0.281 E(NOE)= 7.920 ======================================== set-i-atoms A 4 ADE H62 set-j-atoms A 18 URI H3 R= 2.743 NOE= 2.40 (- 0.10/+ 0.10) Delta= -0.247 E(NOE)= 6.114 ======================================== set-i-atoms A 4 ADE H62 set-j-atoms A 19 GUA H1 R= 3.945 NOE= 4.42 (- 0.10/+ 0.10) Delta= 0.373 E(NOE)= 13.909 ======================================== set-i-atoms A 4 ADE H61 set-j-atoms A 18 URI H3 R= 4.272 NOE= 3.96 (- 0.10/+ 0.10) Delta= -0.213 E(NOE)= 4.547 ======================================== set-i-atoms A 4 ADE H2 set-j-atoms A 19 GUA H1' R= 5.852 NOE= 4.66 (- 0.10/+ 0.10) Delta= -1.094 E(NOE)= 119.630 ======================================== set-i-atoms A 18 URI H1' set-j-atoms A 19 GUA H5' R= 5.101 NOE= 4.68 (- 0.10/+ 0.10) Delta= -0.324 E(NOE)= 10.480 ======================================== set-i-atoms A 18 URI HO2' set-j-atoms A 19 GUA H4' R= 4.077 NOE= 3.52 (- 0.10/+ 0.10) Delta= -0.456 E(NOE)= 20.826 ======================================== set-i-atoms A 18 URI H6 set-j-atoms A 19 GUA H8 R= 4.432 NOE= 4.76 (- 0.10/+ 0.10) Delta= 0.229 E(NOE)= 5.263 ======================================== set-i-atoms A 19 GUA H1' set-j-atoms A 19 GUA H21 R= 4.460 NOE= 4.78 (- 0.10/+ 0.10) Delta= 0.215 E(NOE)= 4.606 ======================================== set-i-atoms A 19 GUA H1' set-j-atoms A 20 CYT H5' R= 5.027 NOE= 4.68 (- 0.10/+ 0.10) Delta= -0.249 E(NOE)= 6.218 ======================================== set-i-atoms A 19 GUA H2' set-j-atoms A 19 GUA H8 R= 3.760 NOE= 4.15 (- 0.10/+ 0.10) Delta= 0.289 E(NOE)= 8.324 ======================================== set-i-atoms A 19 GUA H3' set-j-atoms A 19 GUA H8 R= 2.783 NOE= 3.20 (- 0.10/+ 0.10) Delta= 0.313 E(NOE)= 9.807 ======================================== set-i-atoms A 19 GUA H4' set-j-atoms A 20 CYT H5' R= 4.516 NOE= 4.17 (- 0.10/+ 0.10) Delta= -0.249 E(NOE)= 6.201 ======================================== set-i-atoms A 19 GUA HO2' set-j-atoms A 20 CYT H4' R= 3.848 NOE= 3.52 (- 0.10/+ 0.10) Delta= -0.227 E(NOE)= 5.168 ======================================== set-i-atoms A 19 GUA H21 set-j-atoms A 19 GUA H1 R= 3.152 NOE= 3.48 (- 0.10/+ 0.10) Delta= 0.228 E(NOE)= 5.212 ======================================== set-i-atoms A 19 GUA H21 set-j-atoms A 20 CYT H1' R= 4.353 NOE= 3.25 (- 0.10/+ 0.10) Delta= -0.998 E(NOE)= 99.604 ======================================== set-i-atoms A 19 GUA H21 set-j-atoms A 20 CYT H6 R= 5.625 NOE= 4.83 (- 0.10/+ 0.10) Delta= -0.699 E(NOE)= 48.820 ======================================== set-i-atoms A 19 GUA H22 set-j-atoms A 20 CYT H1' R= 5.109 NOE= 4.21 (- 0.10/+ 0.10) Delta= -0.804 E(NOE)= 64.721 ======================================== set-i-atoms A 19 GUA H8 set-j-atoms A 20 CYT H5 R= 3.185 NOE= 3.90 (- 0.10/+ 0.10) Delta= 0.614 E(NOE)= 37.734 ======================================== set-i-atoms A 19 GUA H1 set-j-atoms A 20 CYT H41 R= 4.682 NOE= 4.35 (- 0.10/+ 0.10) Delta= -0.229 E(NOE)= 5.245 ======================================== set-i-atoms A 19 GUA H1 set-j-atoms A 20 CYT H5 R= 5.722 NOE= 4.95 (- 0.10/+ 0.10) Delta= -0.672 E(NOE)= 45.190 ======================================== set-i-atoms A 20 CYT H3' set-j-atoms A 20 CYT H5'' R= 3.400 NOE= 3.08 (- 0.10/+ 0.10) Delta= -0.215 E(NOE)= 4.613 ======================================== set-i-atoms A 20 CYT H3' set-j-atoms A 20 CYT H5 R= 4.432 NOE= 4.77 (- 0.10/+ 0.10) Delta= 0.237 E(NOE)= 5.618 ======================================== set-i-atoms A 20 CYT H42 set-j-atoms A 21 CYT H42 R= 2.710 NOE= 3.26 (- 0.10/+ 0.10) Delta= 0.454 E(NOE)= 20.609 ======================================== set-i-atoms A 20 CYT H6 set-j-atoms A 21 CYT H5 R= 4.383 NOE= 4.00 (- 0.10/+ 0.10) Delta= -0.282 E(NOE)= 7.943 ======================================== set-i-atoms A 21 CYT H2' set-j-atoms A 21 CYT H6 R= 3.620 NOE= 4.00 (- 0.10/+ 0.10) Delta= 0.279 E(NOE)= 7.772 ======================================== set-i-atoms A 21 CYT H41 set-j-atoms A 21 CYT H6 R= 4.333 NOE= 4.65 (- 0.10/+ 0.10) Delta= 0.217 E(NOE)= 4.710 ======================================== set-i-atoms A 21 CYT H42 set-j-atoms A 21 CYT H5 R= 3.000 NOE= 3.71 (- 0.10/+ 0.10) Delta= 0.608 E(NOE)= 36.945 ======================================== set-i-atoms A 12 URI H4' set-j-atoms A 13 ADE H8 R= 2.790 NOE= 4.00 (- 1.00/+ 1.00) Delta= 0.210 E(NOE)= 4.396 ======================================== set-i-atoms A 12 URI H1' set-j-atoms A 13 ADE H8 R= 5.282 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.282 E(NOE)= 7.944 ======================================== set-i-atoms A 1 GUA O6 set-j-atoms A 21 CYT H42 R= 3.724 NOE= 1.90 (- 0.10/+ 0.10) Delta= -1.724 E(NOE)= 297.350 ======================================== set-i-atoms A 1 GUA H1 set-j-atoms A 21 CYT N3 R= 3.028 NOE= 1.94 (- 0.10/+ 0.10) Delta= -0.988 E(NOE)= 97.652 ======================================== set-i-atoms A 1 GUA H22 set-j-atoms A 21 CYT O2 R= 2.550 NOE= 1.90 (- 0.10/+ 0.10) Delta= -0.550 E(NOE)= 30.274 ======================================== set-i-atoms A 2 GUA O6 set-j-atoms A 20 CYT H42 R= 2.650 NOE= 1.90 (- 0.10/+ 0.10) Delta= -0.650 E(NOE)= 42.272 ======================================== set-i-atoms A 2 GUA H1 set-j-atoms A 20 CYT N3 R= 3.201 NOE= 1.94 (- 0.10/+ 0.10) Delta= -1.161 E(NOE)= 134.774 ======================================== set-i-atoms A 2 GUA H22 set-j-atoms A 20 CYT O2 R= 3.313 NOE= 1.90 (- 0.10/+ 0.10) Delta= -1.313 E(NOE)= 172.303 ======================================== set-i-atoms A 3 CYT H42 set-j-atoms A 19 GUA O6 R= 3.269 NOE= 1.90 (- 0.10/+ 0.10) Delta= -1.269 E(NOE)= 161.034 ======================================== set-i-atoms A 3 CYT N3 set-j-atoms A 19 GUA H1 R= 2.494 NOE= 1.94 (- 0.10/+ 0.10) Delta= -0.454 E(NOE)= 20.640 ======================================== set-i-atoms A 3 CYT O2 set-j-atoms A 19 GUA H22 R= 2.669 NOE= 1.90 (- 0.10/+ 0.10) Delta= -0.669 E(NOE)= 44.810 ======================================== set-i-atoms A 4 ADE N1 set-j-atoms A 18 URI H3 R= 2.198 NOE= 1.81 (- 0.10/+ 0.10) Delta= -0.288 E(NOE)= 8.275 NOEPRI: RMS diff. = 0.235, #(violat.> 0.2)= 108 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= 5.257 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.257 E(NOE)= 6.584 ======================================== set-i-atoms A 9 URI H1' set-j-atoms A 11 ADE H8 R= 4.272 NOE= 3.00 (- 1.00/+ 1.00) Delta= -0.272 E(NOE)= 7.404 ======================================== set-i-atoms A 11 ADE H8 set-j-atoms A 12 URI H6 R= 5.280 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.280 E(NOE)= 7.859 ======================================== 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)= 9.442 ======================================== set-i-atoms A 12 URI H6 set-j-atoms A 13 ADE H8 R= 5.367 NOE= 4.00 (- 1.00/+ 1.00) Delta= -0.367 E(NOE)= 13.490 NOEPRI: RMS diff. = 0.028, #(violat.> 0.2)= 5 of 928 NOEs