USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 172 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 THR N :NH3+ -136:sc= 0.203 (180deg=-0.194) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.123 USER MOD Single : A 3 ASN : amide:sc=-0.00414 X(o=-0.0041,f=-0.23) USER MOD Single : A 7 SER OG : rot 180:sc= -0.359 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 119:sc= 1.2 USER MOD Single : A 15 THR OG1 : rot 83:sc= 1.25 USER MOD Single : A 18 THR OG1 : rot 107:sc= 1.87 USER MOD Single : A 25 HIS : no HD1:sc= -0.0612 X(o=-0.061,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 1.351 -0.358 0.132 1.00 43.33 N ATOM 2 CA THR A 1 2.108 0.257 -0.951 1.00 50.25 C ATOM 3 C THR A 1 1.451 -0.009 -2.301 1.00 63.12 C ATOM 4 O THR A 1 1.445 0.852 -3.180 1.00 32.11 O ATOM 5 CB THR A 1 3.558 -0.260 -0.988 1.00 23.40 C ATOM 6 OG1 THR A 1 3.840 -1.013 0.197 1.00 32.12 O ATOM 7 CG2 THR A 1 4.542 0.894 -1.107 1.00 70.14 C ATOM 0 H1 THR A 1 1.271 0.312 0.923 1.00 43.33 H new ATOM 0 H2 THR A 1 0.400 -0.609 -0.208 1.00 43.33 H new ATOM 0 H3 THR A 1 1.841 -1.217 0.454 1.00 43.33 H new ATOM 0 HA THR A 1 2.118 1.330 -0.760 1.00 50.25 H new ATOM 0 HB THR A 1 3.669 -0.902 -1.862 1.00 23.40 H new ATOM 0 HG1 THR A 1 4.763 -1.340 0.165 1.00 32.12 H new ATOM 0 HG21 THR A 1 5.559 0.504 -1.131 1.00 70.14 H new ATOM 0 HG22 THR A 1 4.344 1.448 -2.025 1.00 70.14 H new ATOM 0 HG23 THR A 1 4.429 1.559 -0.250 1.00 70.14 H new ATOM 15 N GLY A 2 0.898 -1.208 -2.459 1.00 65.01 N ATOM 16 CA GLY A 2 0.246 -1.566 -3.705 1.00 50.30 C ATOM 17 C GLY A 2 -0.878 -0.615 -4.065 1.00 13.34 C ATOM 18 O GLY A 2 -1.263 -0.510 -5.228 1.00 73.23 O ATOM 0 H GLY A 2 0.890 -1.938 -1.746 1.00 65.01 H new ATOM 0 HA2 GLY A 2 0.983 -1.573 -4.508 1.00 50.30 H new ATOM 0 HA3 GLY A 2 -0.150 -2.579 -3.627 1.00 50.30 H new ATOM 22 N ASN A 3 -1.407 0.080 -3.062 1.00 73.53 N ATOM 23 CA ASN A 3 -2.496 1.025 -3.279 1.00 13.24 C ATOM 24 C ASN A 3 -2.083 2.434 -2.865 1.00 12.41 C ATOM 25 O ASN A 3 -2.827 3.395 -3.064 1.00 71.12 O ATOM 26 CB ASN A 3 -3.737 0.594 -2.494 1.00 51.40 C ATOM 27 CG ASN A 3 -5.009 1.216 -3.037 1.00 73.12 C ATOM 28 OD1 ASN A 3 -5.379 2.329 -2.662 1.00 62.24 O ATOM 29 ND2 ASN A 3 -5.686 0.497 -3.925 1.00 52.34 N ATOM 0 H ASN A 3 -1.099 0.006 -2.092 1.00 73.53 H new ATOM 0 HA ASN A 3 -2.732 1.032 -4.343 1.00 13.24 H new ATOM 0 HB2 ASN A 3 -3.825 -0.492 -2.526 1.00 51.40 H new ATOM 0 HB3 ASN A 3 -3.617 0.874 -1.447 1.00 51.40 H new ATOM 0 HD21 ASN A 3 -6.550 0.863 -4.325 1.00 52.34 H new ATOM 0 HD22 ASN A 3 -5.342 -0.421 -4.207 1.00 52.34 H new ATOM 36 N VAL A 4 -0.891 2.551 -2.288 1.00 72.51 N ATOM 37 CA VAL A 4 -0.378 3.842 -1.848 1.00 25.04 C ATOM 38 C VAL A 4 0.501 4.478 -2.919 1.00 4.13 C ATOM 39 O VAL A 4 0.858 5.652 -2.827 1.00 62.13 O ATOM 40 CB VAL A 4 0.434 3.709 -0.545 1.00 63.35 C ATOM 41 CG1 VAL A 4 0.782 5.081 0.010 1.00 44.32 C ATOM 42 CG2 VAL A 4 -0.335 2.889 0.480 1.00 43.03 C ATOM 0 H VAL A 4 -0.263 1.766 -2.115 1.00 72.51 H new ATOM 0 HA VAL A 4 -1.242 4.480 -1.665 1.00 25.04 H new ATOM 0 HB VAL A 4 1.365 3.188 -0.769 1.00 63.35 H new ATOM 0 HG11 VAL A 4 1.355 4.967 0.930 1.00 44.32 H new ATOM 0 HG12 VAL A 4 1.375 5.630 -0.721 1.00 44.32 H new ATOM 0 HG13 VAL A 4 -0.135 5.632 0.220 1.00 44.32 H new ATOM 0 HG21 VAL A 4 0.253 2.805 1.394 1.00 43.03 H new ATOM 0 HG22 VAL A 4 -1.283 3.380 0.702 1.00 43.03 H new ATOM 0 HG23 VAL A 4 -0.527 1.894 0.080 1.00 43.03 H new ATOM 52 N GLY A 5 0.847 3.694 -3.935 1.00 41.14 N ATOM 53 CA GLY A 5 1.682 4.198 -5.010 1.00 55.25 C ATOM 54 C GLY A 5 0.956 4.232 -6.341 1.00 34.13 C ATOM 55 O GLY A 5 1.545 3.952 -7.385 1.00 71.35 O ATOM 0 H GLY A 5 0.564 2.719 -4.033 1.00 41.14 H new ATOM 0 HA2 GLY A 5 2.024 5.203 -4.760 1.00 55.25 H new ATOM 0 HA3 GLY A 5 2.570 3.572 -5.100 1.00 55.25 H new ATOM 59 N LEU A 6 -0.327 4.574 -6.304 1.00 75.01 N ATOM 60 CA LEU A 6 -1.136 4.642 -7.516 1.00 72.23 C ATOM 61 C LEU A 6 -0.909 5.960 -8.250 1.00 23.33 C ATOM 62 O LEU A 6 -0.857 5.997 -9.479 1.00 75.20 O ATOM 63 CB LEU A 6 -2.619 4.485 -7.173 1.00 63.05 C ATOM 64 CG LEU A 6 -3.589 4.531 -8.354 1.00 52.12 C ATOM 65 CD1 LEU A 6 -4.543 3.347 -8.308 1.00 3.21 C ATOM 66 CD2 LEU A 6 -4.363 5.842 -8.358 1.00 23.51 C ATOM 0 H LEU A 6 -0.830 4.809 -5.448 1.00 75.01 H new ATOM 0 HA LEU A 6 -0.832 3.826 -8.171 1.00 72.23 H new ATOM 0 HB2 LEU A 6 -2.753 3.535 -6.655 1.00 63.05 H new ATOM 0 HB3 LEU A 6 -2.895 5.272 -6.471 1.00 63.05 H new ATOM 0 HG LEU A 6 -3.011 4.470 -9.276 1.00 52.12 H new ATOM 0 HD11 LEU A 6 -5.226 3.397 -9.156 1.00 3.21 H new ATOM 0 HD12 LEU A 6 -3.973 2.419 -8.355 1.00 3.21 H new ATOM 0 HD13 LEU A 6 -5.114 3.376 -7.380 1.00 3.21 H new ATOM 0 HD21 LEU A 6 -5.048 5.857 -9.205 1.00 23.51 H new ATOM 0 HD22 LEU A 6 -4.930 5.933 -7.431 1.00 23.51 H new ATOM 0 HD23 LEU A 6 -3.666 6.676 -8.440 1.00 23.51 H new ATOM 78 N SER A 7 -0.771 7.039 -7.487 1.00 2.43 N ATOM 79 CA SER A 7 -0.550 8.360 -8.064 1.00 11.20 C ATOM 80 C SER A 7 0.935 8.601 -8.318 1.00 30.14 C ATOM 81 O SER A 7 1.367 8.842 -9.445 1.00 24.31 O ATOM 82 CB SER A 7 -1.103 9.444 -7.137 1.00 10.23 C ATOM 83 OG SER A 7 -1.576 8.885 -5.924 1.00 33.13 O ATOM 0 H SER A 7 -0.808 7.025 -6.468 1.00 2.43 H new ATOM 0 HA SER A 7 -1.076 8.405 -9.018 1.00 11.20 H new ATOM 0 HB2 SER A 7 -0.325 10.177 -6.924 1.00 10.23 H new ATOM 0 HB3 SER A 7 -1.913 9.975 -7.636 1.00 10.23 H new ATOM 0 HG SER A 7 -1.923 9.598 -5.348 1.00 33.13 H new ATOM 89 N PRO A 8 1.736 8.535 -7.244 1.00 20.32 N ATOM 90 CA PRO A 8 3.185 8.742 -7.323 1.00 61.12 C ATOM 91 C PRO A 8 3.895 7.602 -8.045 1.00 70.31 C ATOM 92 O PRO A 8 5.099 7.664 -8.291 1.00 31.43 O ATOM 93 CB PRO A 8 3.617 8.797 -5.856 1.00 35.44 C ATOM 94 CG PRO A 8 2.575 8.021 -5.125 1.00 61.14 C ATOM 95 CD PRO A 8 1.289 8.252 -5.870 1.00 30.04 C ATOM 0 HA PRO A 8 3.438 9.638 -7.889 1.00 61.12 H new ATOM 0 HB2 PRO A 8 4.606 8.360 -5.718 1.00 35.44 H new ATOM 0 HB3 PRO A 8 3.670 9.825 -5.497 1.00 35.44 H new ATOM 0 HG2 PRO A 8 2.825 6.960 -5.098 1.00 61.14 H new ATOM 0 HG3 PRO A 8 2.493 8.356 -4.091 1.00 61.14 H new ATOM 0 HD2 PRO A 8 0.640 7.378 -5.831 1.00 30.04 H new ATOM 0 HD3 PRO A 8 0.726 9.086 -5.451 1.00 30.04 H new ATOM 103 N GLY A 9 3.140 6.560 -8.383 1.00 44.31 N ATOM 104 CA GLY A 9 3.715 5.421 -9.074 1.00 63.10 C ATOM 105 C GLY A 9 3.266 5.332 -10.519 1.00 42.11 C ATOM 106 O GLY A 9 3.971 4.777 -11.363 1.00 41.22 O ATOM 0 H GLY A 9 2.141 6.485 -8.190 1.00 44.31 H new ATOM 0 HA2 GLY A 9 4.802 5.489 -9.038 1.00 63.10 H new ATOM 0 HA3 GLY A 9 3.436 4.505 -8.553 1.00 63.10 H new ATOM 110 N LEU A 10 2.090 5.878 -10.806 1.00 14.13 N ATOM 111 CA LEU A 10 1.546 5.857 -12.159 1.00 73.12 C ATOM 112 C LEU A 10 2.202 6.927 -13.026 1.00 73.45 C ATOM 113 O LEU A 10 2.525 6.685 -14.189 1.00 61.13 O ATOM 114 CB LEU A 10 0.031 6.070 -12.125 1.00 24.01 C ATOM 115 CG LEU A 10 -0.656 6.224 -13.482 1.00 43.22 C ATOM 116 CD1 LEU A 10 -2.047 5.611 -13.449 1.00 62.31 C ATOM 117 CD2 LEU A 10 -0.727 7.691 -13.880 1.00 52.31 C ATOM 0 H LEU A 10 1.494 6.341 -10.120 1.00 14.13 H new ATOM 0 HA LEU A 10 1.759 4.881 -12.595 1.00 73.12 H new ATOM 0 HB2 LEU A 10 -0.423 5.227 -11.604 1.00 24.01 H new ATOM 0 HB3 LEU A 10 -0.177 6.960 -11.532 1.00 24.01 H new ATOM 0 HG LEU A 10 -0.065 5.693 -14.229 1.00 43.22 H new ATOM 0 HD11 LEU A 10 -2.520 5.730 -14.424 1.00 62.31 H new ATOM 0 HD12 LEU A 10 -1.972 4.550 -13.210 1.00 62.31 H new ATOM 0 HD13 LEU A 10 -2.648 6.112 -12.690 1.00 62.31 H new ATOM 0 HD21 LEU A 10 -1.219 7.782 -14.848 1.00 52.31 H new ATOM 0 HD22 LEU A 10 -1.294 8.244 -13.131 1.00 52.31 H new ATOM 0 HD23 LEU A 10 0.281 8.099 -13.946 1.00 52.31 H new ATOM 129 N SER A 11 2.397 8.109 -12.452 1.00 11.21 N ATOM 130 CA SER A 11 3.013 9.217 -13.173 1.00 22.12 C ATOM 131 C SER A 11 4.527 9.040 -13.250 1.00 75.44 C ATOM 132 O SER A 11 5.191 9.637 -14.098 1.00 25.51 O ATOM 133 CB SER A 11 2.678 10.545 -12.492 1.00 41.42 C ATOM 134 OG SER A 11 3.660 11.527 -12.778 1.00 30.54 O ATOM 0 H SER A 11 2.137 8.325 -11.489 1.00 11.21 H new ATOM 0 HA SER A 11 2.613 9.226 -14.187 1.00 22.12 H new ATOM 0 HB2 SER A 11 1.702 10.894 -12.829 1.00 41.42 H new ATOM 0 HB3 SER A 11 2.610 10.398 -11.414 1.00 41.42 H new ATOM 0 HG SER A 11 3.422 12.367 -12.333 1.00 30.54 H new ATOM 140 N THR A 12 5.066 8.214 -12.359 1.00 11.03 N ATOM 141 CA THR A 12 6.500 7.958 -12.324 1.00 22.12 C ATOM 142 C THR A 12 6.880 6.828 -13.274 1.00 42.11 C ATOM 143 O THR A 12 8.028 6.728 -13.707 1.00 54.44 O ATOM 144 CB THR A 12 6.972 7.598 -10.902 1.00 43.43 C ATOM 145 OG1 THR A 12 6.731 8.695 -10.014 1.00 15.11 O ATOM 146 CG2 THR A 12 8.453 7.251 -10.896 1.00 22.33 C ATOM 0 H THR A 12 4.530 7.711 -11.652 1.00 11.03 H new ATOM 0 HA THR A 12 6.993 8.877 -12.641 1.00 22.12 H new ATOM 0 HB THR A 12 6.409 6.728 -10.565 1.00 43.43 H new ATOM 0 HG1 THR A 12 6.112 8.414 -9.308 1.00 15.11 H new ATOM 0 HG21 THR A 12 8.764 7.000 -9.882 1.00 22.33 H new ATOM 0 HG22 THR A 12 8.629 6.398 -11.551 1.00 22.33 H new ATOM 0 HG23 THR A 12 9.028 8.106 -11.251 1.00 22.33 H new ATOM 154 N ALA A 13 5.909 5.979 -13.595 1.00 3.21 N ATOM 155 CA ALA A 13 6.142 4.858 -14.497 1.00 20.15 C ATOM 156 C ALA A 13 5.841 5.243 -15.941 1.00 2.20 C ATOM 157 O ALA A 13 6.504 4.778 -16.869 1.00 51.23 O ATOM 158 CB ALA A 13 5.298 3.662 -14.081 1.00 0.24 C ATOM 0 H ALA A 13 4.954 6.046 -13.244 1.00 3.21 H new ATOM 0 HA ALA A 13 7.196 4.586 -14.433 1.00 20.15 H new ATOM 0 HB1 ALA A 13 5.482 2.832 -14.763 1.00 0.24 H new ATOM 0 HB2 ALA A 13 5.564 3.364 -13.067 1.00 0.24 H new ATOM 0 HB3 ALA A 13 4.243 3.932 -14.115 1.00 0.24 H new ATOM 164 N LEU A 14 4.838 6.095 -16.124 1.00 61.45 N ATOM 165 CA LEU A 14 4.449 6.542 -17.457 1.00 53.42 C ATOM 166 C LEU A 14 5.429 7.582 -17.990 1.00 40.33 C ATOM 167 O LEU A 14 5.404 7.928 -19.172 1.00 74.21 O ATOM 168 CB LEU A 14 3.035 7.125 -17.428 1.00 11.51 C ATOM 169 CG LEU A 14 1.963 6.325 -18.169 1.00 3.10 C ATOM 170 CD1 LEU A 14 2.289 6.242 -19.652 1.00 64.11 C ATOM 171 CD2 LEU A 14 1.830 4.932 -17.571 1.00 74.15 C ATOM 0 H LEU A 14 4.280 6.490 -15.367 1.00 61.45 H new ATOM 0 HA LEU A 14 4.466 5.679 -18.122 1.00 53.42 H new ATOM 0 HB2 LEU A 14 2.728 7.229 -16.387 1.00 11.51 H new ATOM 0 HB3 LEU A 14 3.069 8.129 -17.852 1.00 11.51 H new ATOM 0 HG LEU A 14 1.009 6.840 -18.056 1.00 3.10 H new ATOM 0 HD11 LEU A 14 1.515 5.669 -20.163 1.00 64.11 H new ATOM 0 HD12 LEU A 14 2.333 7.247 -20.072 1.00 64.11 H new ATOM 0 HD13 LEU A 14 3.253 5.750 -19.786 1.00 64.11 H new ATOM 0 HD21 LEU A 14 1.063 4.376 -18.110 1.00 74.15 H new ATOM 0 HD22 LEU A 14 2.782 4.408 -17.653 1.00 74.15 H new ATOM 0 HD23 LEU A 14 1.549 5.012 -16.521 1.00 74.15 H new ATOM 183 N THR A 15 6.295 8.077 -17.111 1.00 51.52 N ATOM 184 CA THR A 15 7.285 9.077 -17.493 1.00 35.20 C ATOM 185 C THR A 15 8.644 8.435 -17.748 1.00 54.32 C ATOM 186 O THR A 15 9.387 8.864 -18.630 1.00 24.44 O ATOM 187 CB THR A 15 7.436 10.160 -16.408 1.00 65.04 C ATOM 188 OG1 THR A 15 6.188 10.833 -16.209 1.00 61.45 O ATOM 189 CG2 THR A 15 8.506 11.169 -16.798 1.00 12.53 C ATOM 0 H THR A 15 6.331 7.802 -16.130 1.00 51.52 H new ATOM 0 HA THR A 15 6.928 9.542 -18.412 1.00 35.20 H new ATOM 0 HB THR A 15 7.737 9.674 -15.480 1.00 65.04 H new ATOM 0 HG1 THR A 15 5.628 10.310 -15.598 1.00 61.45 H new ATOM 0 HG21 THR A 15 8.596 11.924 -16.017 1.00 12.53 H new ATOM 0 HG22 THR A 15 9.461 10.658 -16.920 1.00 12.53 H new ATOM 0 HG23 THR A 15 8.229 11.649 -17.737 1.00 12.53 H new ATOM 197 N GLY A 16 8.962 7.404 -16.971 1.00 52.31 N ATOM 198 CA GLY A 16 10.232 6.720 -17.130 1.00 34.13 C ATOM 199 C GLY A 16 10.089 5.391 -17.845 1.00 54.44 C ATOM 200 O GLY A 16 11.084 4.750 -18.185 1.00 13.53 O ATOM 0 H GLY A 16 8.363 7.030 -16.235 1.00 52.31 H new ATOM 0 HA2 GLY A 16 10.917 7.358 -17.689 1.00 34.13 H new ATOM 0 HA3 GLY A 16 10.678 6.555 -16.149 1.00 34.13 H new ATOM 204 N PHE A 17 8.848 4.975 -18.075 1.00 14.04 N ATOM 205 CA PHE A 17 8.578 3.712 -18.752 1.00 52.33 C ATOM 206 C PHE A 17 9.700 3.368 -19.727 1.00 73.24 C ATOM 207 O PHE A 17 10.280 2.283 -19.667 1.00 2.30 O ATOM 208 CB PHE A 17 7.243 3.784 -19.497 1.00 63.03 C ATOM 209 CG PHE A 17 7.206 4.846 -20.559 1.00 33.20 C ATOM 210 CD1 PHE A 17 7.382 6.180 -20.229 1.00 40.14 C ATOM 211 CD2 PHE A 17 6.995 4.510 -21.886 1.00 72.25 C ATOM 212 CE1 PHE A 17 7.347 7.159 -21.204 1.00 41.13 C ATOM 213 CE2 PHE A 17 6.959 5.484 -22.866 1.00 3.51 C ATOM 214 CZ PHE A 17 7.137 6.811 -22.524 1.00 73.23 C ATOM 0 H PHE A 17 8.013 5.494 -17.802 1.00 14.04 H new ATOM 0 HA PHE A 17 8.523 2.927 -17.997 1.00 52.33 H new ATOM 0 HB2 PHE A 17 7.039 2.816 -19.955 1.00 63.03 H new ATOM 0 HB3 PHE A 17 6.445 3.972 -18.779 1.00 63.03 H new ATOM 0 HD1 PHE A 17 7.548 6.458 -19.199 1.00 40.14 H new ATOM 0 HD2 PHE A 17 6.857 3.474 -22.158 1.00 72.25 H new ATOM 0 HE1 PHE A 17 7.484 8.196 -20.934 1.00 41.13 H new ATOM 0 HE2 PHE A 17 6.792 5.209 -23.897 1.00 3.51 H new ATOM 0 HZ PHE A 17 7.112 7.575 -23.287 1.00 73.23 H new ATOM 224 N THR A 18 10.000 4.299 -20.628 1.00 21.14 N ATOM 225 CA THR A 18 11.050 4.095 -21.617 1.00 64.32 C ATOM 226 C THR A 18 12.190 5.088 -21.422 1.00 63.21 C ATOM 227 O THR A 18 13.280 4.914 -21.970 1.00 74.11 O ATOM 228 CB THR A 18 10.505 4.232 -23.051 1.00 62.43 C ATOM 229 OG1 THR A 18 9.338 3.418 -23.211 1.00 54.23 O ATOM 230 CG2 THR A 18 11.557 3.824 -24.071 1.00 64.44 C ATOM 0 H THR A 18 9.530 5.202 -20.692 1.00 21.14 H new ATOM 0 HA THR A 18 11.426 3.082 -21.474 1.00 64.32 H new ATOM 0 HB THR A 18 10.245 5.277 -23.219 1.00 62.43 H new ATOM 0 HG1 THR A 18 8.543 3.990 -23.246 1.00 54.23 H new ATOM 0 HG21 THR A 18 11.149 3.929 -25.076 1.00 64.44 H new ATOM 0 HG22 THR A 18 12.433 4.464 -23.966 1.00 64.44 H new ATOM 0 HG23 THR A 18 11.844 2.786 -23.903 1.00 64.44 H new ATOM 238 N LEU A 19 11.934 6.129 -20.638 1.00 52.00 N ATOM 239 CA LEU A 19 12.940 7.151 -20.370 1.00 33.25 C ATOM 240 C LEU A 19 13.888 6.704 -19.262 1.00 31.35 C ATOM 241 O LEU A 19 14.953 7.290 -19.067 1.00 13.11 O ATOM 242 CB LEU A 19 12.266 8.468 -19.979 1.00 61.45 C ATOM 243 CG LEU A 19 11.889 9.396 -21.134 1.00 54.31 C ATOM 244 CD1 LEU A 19 13.113 9.733 -21.971 1.00 22.42 C ATOM 245 CD2 LEU A 19 10.808 8.762 -21.998 1.00 23.44 C ATOM 0 H LEU A 19 11.038 6.288 -20.177 1.00 52.00 H new ATOM 0 HA LEU A 19 13.520 7.303 -21.280 1.00 33.25 H new ATOM 0 HB2 LEU A 19 11.363 8.237 -19.415 1.00 61.45 H new ATOM 0 HB3 LEU A 19 12.932 9.009 -19.307 1.00 61.45 H new ATOM 0 HG LEU A 19 11.495 10.322 -20.715 1.00 54.31 H new ATOM 0 HD11 LEU A 19 12.824 10.394 -22.788 1.00 22.42 H new ATOM 0 HD12 LEU A 19 13.855 10.230 -21.347 1.00 22.42 H new ATOM 0 HD13 LEU A 19 13.538 8.816 -22.379 1.00 22.42 H new ATOM 0 HD21 LEU A 19 10.553 9.437 -22.815 1.00 23.44 H new ATOM 0 HD22 LEU A 19 11.175 7.820 -22.407 1.00 23.44 H new ATOM 0 HD23 LEU A 19 9.922 8.574 -21.392 1.00 23.44 H new ATOM 257 N VAL A 20 13.495 5.660 -18.539 1.00 34.34 N ATOM 258 CA VAL A 20 14.311 5.131 -17.452 1.00 53.21 C ATOM 259 C VAL A 20 15.489 4.328 -17.991 1.00 22.14 C ATOM 260 O VAL A 20 16.649 4.590 -17.671 1.00 51.02 O ATOM 261 CB VAL A 20 13.481 4.237 -16.511 1.00 4.41 C ATOM 262 CG1 VAL A 20 14.393 3.349 -15.677 1.00 54.43 C ATOM 263 CG2 VAL A 20 12.590 5.087 -15.619 1.00 15.35 C ATOM 0 H VAL A 20 12.616 5.164 -18.686 1.00 34.34 H new ATOM 0 HA VAL A 20 14.685 5.987 -16.891 1.00 53.21 H new ATOM 0 HB VAL A 20 12.842 3.594 -17.117 1.00 4.41 H new ATOM 0 HG11 VAL A 20 13.790 2.724 -15.018 1.00 54.43 H new ATOM 0 HG12 VAL A 20 14.985 2.715 -16.336 1.00 54.43 H new ATOM 0 HG13 VAL A 20 15.058 3.971 -15.078 1.00 54.43 H new ATOM 0 HG21 VAL A 20 12.011 4.440 -14.961 1.00 15.35 H new ATOM 0 HG22 VAL A 20 13.207 5.756 -15.019 1.00 15.35 H new ATOM 0 HG23 VAL A 20 11.912 5.676 -16.237 1.00 15.35 H new ATOM 273 N PRO A 21 15.188 3.325 -18.828 1.00 71.35 N ATOM 274 CA PRO A 21 16.209 2.462 -19.431 1.00 1.54 C ATOM 275 C PRO A 21 17.056 3.200 -20.462 1.00 11.20 C ATOM 276 O PRO A 21 18.170 2.783 -20.779 1.00 31.44 O ATOM 277 CB PRO A 21 15.389 1.358 -20.103 1.00 5.22 C ATOM 278 CG PRO A 21 14.064 1.982 -20.374 1.00 42.04 C ATOM 279 CD PRO A 21 13.827 2.955 -19.253 1.00 41.40 C ATOM 0 HA PRO A 21 16.920 2.093 -18.691 1.00 1.54 H new ATOM 0 HB2 PRO A 21 15.862 1.018 -21.024 1.00 5.22 H new ATOM 0 HB3 PRO A 21 15.291 0.487 -19.455 1.00 5.22 H new ATOM 0 HG2 PRO A 21 14.062 2.490 -21.338 1.00 42.04 H new ATOM 0 HG3 PRO A 21 13.278 1.228 -20.409 1.00 42.04 H new ATOM 0 HD2 PRO A 21 13.261 3.824 -19.588 1.00 41.40 H new ATOM 0 HD3 PRO A 21 13.262 2.501 -18.439 1.00 41.40 H new ATOM 287 N VAL A 22 16.521 4.300 -20.983 1.00 71.21 N ATOM 288 CA VAL A 22 17.228 5.097 -21.978 1.00 25.20 C ATOM 289 C VAL A 22 17.892 6.311 -21.338 1.00 50.35 C ATOM 290 O VAL A 22 18.710 6.985 -21.964 1.00 71.22 O ATOM 291 CB VAL A 22 16.280 5.572 -23.094 1.00 52.34 C ATOM 292 CG1 VAL A 22 17.053 6.321 -24.169 1.00 72.13 C ATOM 293 CG2 VAL A 22 15.527 4.393 -23.691 1.00 72.12 C ATOM 0 H VAL A 22 15.600 4.659 -20.732 1.00 71.21 H new ATOM 0 HA VAL A 22 17.994 4.454 -22.412 1.00 25.20 H new ATOM 0 HB VAL A 22 15.551 6.257 -22.660 1.00 52.34 H new ATOM 0 HG11 VAL A 22 16.366 6.649 -24.949 1.00 72.13 H new ATOM 0 HG12 VAL A 22 17.542 7.189 -23.727 1.00 72.13 H new ATOM 0 HG13 VAL A 22 17.806 5.662 -24.602 1.00 72.13 H new ATOM 0 HG21 VAL A 22 14.862 4.747 -24.478 1.00 72.12 H new ATOM 0 HG22 VAL A 22 16.238 3.681 -24.110 1.00 72.12 H new ATOM 0 HG23 VAL A 22 14.941 3.904 -22.913 1.00 72.12 H new ATOM 303 N GLU A 23 17.534 6.585 -20.088 1.00 32.53 N ATOM 304 CA GLU A 23 18.095 7.719 -19.364 1.00 30.14 C ATOM 305 C GLU A 23 19.617 7.630 -19.309 1.00 4.13 C ATOM 306 O GLU A 23 20.302 8.635 -19.114 1.00 32.34 O ATOM 307 CB GLU A 23 17.525 7.779 -17.945 1.00 2.12 C ATOM 308 CG GLU A 23 18.575 8.039 -16.878 1.00 2.33 C ATOM 309 CD GLU A 23 17.971 8.236 -15.501 1.00 3.12 C ATOM 310 OE1 GLU A 23 16.731 8.340 -15.406 1.00 34.03 O ATOM 311 OE2 GLU A 23 18.740 8.286 -14.518 1.00 24.20 O ATOM 0 H GLU A 23 16.858 6.037 -19.556 1.00 32.53 H new ATOM 0 HA GLU A 23 17.821 8.629 -19.897 1.00 30.14 H new ATOM 0 HB2 GLU A 23 16.770 8.564 -17.899 1.00 2.12 H new ATOM 0 HB3 GLU A 23 17.021 6.838 -17.725 1.00 2.12 H new ATOM 0 HG2 GLU A 23 19.272 7.202 -16.848 1.00 2.33 H new ATOM 0 HG3 GLU A 23 19.151 8.924 -17.148 1.00 2.33 H new ATOM 318 N ASP A 24 20.140 6.421 -19.481 1.00 50.15 N ATOM 319 CA ASP A 24 21.581 6.200 -19.452 1.00 61.23 C ATOM 320 C ASP A 24 22.072 5.640 -20.784 1.00 31.12 C ATOM 321 O ASP A 24 23.274 5.483 -20.998 1.00 25.02 O ATOM 322 CB ASP A 24 21.949 5.244 -18.316 1.00 50.04 C ATOM 323 CG ASP A 24 21.713 5.853 -16.948 1.00 61.02 C ATOM 324 OD1 ASP A 24 22.441 6.801 -16.587 1.00 42.50 O ATOM 325 OD2 ASP A 24 20.800 5.382 -16.239 1.00 21.31 O ATOM 0 H ASP A 24 19.587 5.579 -19.642 1.00 50.15 H new ATOM 0 HA ASP A 24 22.068 7.160 -19.281 1.00 61.23 H new ATOM 0 HB2 ASP A 24 21.363 4.330 -18.410 1.00 50.04 H new ATOM 0 HB3 ASP A 24 22.997 4.961 -18.409 1.00 50.04 H new ATOM 330 N HIS A 25 21.133 5.339 -21.676 1.00 2.33 N ATOM 331 CA HIS A 25 21.470 4.796 -22.987 1.00 3.12 C ATOM 332 C HIS A 25 21.235 5.833 -24.081 1.00 74.43 C ATOM 333 O HIS A 25 22.109 6.081 -24.912 1.00 53.43 O ATOM 334 CB HIS A 25 20.644 3.541 -23.270 1.00 40.21 C ATOM 335 CG HIS A 25 21.259 2.638 -24.294 1.00 71.31 C ATOM 336 ND1 HIS A 25 20.530 2.021 -25.289 1.00 34.14 N ATOM 337 CD2 HIS A 25 22.543 2.249 -24.475 1.00 51.32 C ATOM 338 CE1 HIS A 25 21.338 1.291 -26.036 1.00 30.30 C ATOM 339 NE2 HIS A 25 22.565 1.412 -25.564 1.00 5.52 N ATOM 0 H HIS A 25 20.133 5.462 -21.515 1.00 2.33 H new ATOM 0 HA HIS A 25 22.527 4.532 -22.983 1.00 3.12 H new ATOM 0 HB2 HIS A 25 20.511 2.986 -22.341 1.00 40.21 H new ATOM 0 HB3 HIS A 25 19.651 3.838 -23.609 1.00 40.21 H new ATOM 0 HD2 HIS A 25 23.392 2.542 -23.875 1.00 51.32 H new ATOM 0 HE1 HIS A 25 21.045 0.696 -26.888 1.00 30.30 H new ATOM 0 HE2 HIS A 25 23.395 0.958 -25.946 1.00 5.52 H new TER 347 HIS A 25