USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 226 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 Set 1.1: A 13 THR OG1 : rot 137:sc= 1.08 USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.252 K(o=1.3,f=-3.7) USER MOD Single : A 11 SER OG : rot -130:sc= -0.167 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 130:sc= -0.95 USER MOD Single : A 22 THR OG1 : rot -110:sc= -0.599 USER MOD Single : A 23 TYR OH : rot -119:sc= 0.265 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.11 K(o=-1.1,f=-10!) USER MOD Single : A 27 THR OG1 : rot -74:sc= 0.661 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.106 X(o=-0.11,f=0) USER MOD Single : A 32 SER OG : rot -170:sc= -0.466 USER MOD Single : A 33 THR OG1 : rot 160:sc= -0.105 USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 2.735 -2.711 -1.577 1.00 22.23 N ATOM 9 CA SER A 11 4.145 -3.014 -1.360 1.00 1.22 C ATOM 10 C SER A 11 4.892 -3.105 -2.687 1.00 75.23 C ATOM 11 O SER A 11 5.992 -3.653 -2.757 1.00 34.44 O ATOM 12 CB SER A 11 4.294 -4.326 -0.587 1.00 12.43 C ATOM 13 OG SER A 11 4.948 -4.116 0.653 1.00 54.31 O ATOM 0 HA SER A 11 4.579 -2.204 -0.774 1.00 1.22 H new ATOM 0 HB2 SER A 11 3.311 -4.763 -0.414 1.00 12.43 H new ATOM 0 HB3 SER A 11 4.860 -5.041 -1.184 1.00 12.43 H new ATOM 0 HG SER A 11 5.680 -4.761 0.750 1.00 54.31 H new ATOM 19 N TRP A 12 4.285 -2.565 -3.738 1.00 2.52 N ATOM 20 CA TRP A 12 4.892 -2.585 -5.064 1.00 54.41 C ATOM 21 C TRP A 12 5.894 -1.447 -5.221 1.00 42.35 C ATOM 22 O TRP A 12 5.976 -0.556 -4.375 1.00 40.33 O ATOM 23 CB TRP A 12 3.812 -2.482 -6.143 1.00 31.33 C ATOM 24 CG TRP A 12 2.844 -3.626 -6.124 1.00 75.11 C ATOM 25 CD1 TRP A 12 1.938 -3.918 -5.144 1.00 2.40 C ATOM 26 CD2 TRP A 12 2.686 -4.632 -7.131 1.00 13.32 C ATOM 27 NE1 TRP A 12 1.227 -5.044 -5.481 1.00 21.02 N ATOM 28 CE2 TRP A 12 1.666 -5.501 -6.695 1.00 50.44 C ATOM 29 CE3 TRP A 12 3.305 -4.882 -8.358 1.00 53.34 C ATOM 30 CZ2 TRP A 12 1.255 -6.600 -7.445 1.00 12.24 C ATOM 31 CZ3 TRP A 12 2.896 -5.973 -9.101 1.00 33.24 C ATOM 32 CH2 TRP A 12 1.878 -6.821 -8.643 1.00 2.25 C ATOM 0 H TRP A 12 3.374 -2.108 -3.698 1.00 2.52 H new ATOM 0 HA TRP A 12 5.423 -3.530 -5.179 1.00 54.41 H new ATOM 0 HB2 TRP A 12 3.264 -1.549 -6.011 1.00 31.33 H new ATOM 0 HB3 TRP A 12 4.289 -2.435 -7.122 1.00 31.33 H new ATOM 0 HD1 TRP A 12 1.801 -3.347 -4.237 1.00 2.40 H new ATOM 0 HE1 TRP A 12 0.491 -5.471 -4.918 1.00 21.02 H new ATOM 0 HE3 TRP A 12 4.090 -4.234 -8.720 1.00 53.34 H new ATOM 0 HZ2 TRP A 12 0.472 -7.255 -7.093 1.00 12.24 H new ATOM 0 HZ3 TRP A 12 3.369 -6.176 -10.051 1.00 33.24 H new ATOM 0 HH2 TRP A 12 1.580 -7.665 -9.247 1.00 2.25 H new ATOM 43 N THR A 13 6.657 -1.481 -6.310 1.00 74.52 N ATOM 44 CA THR A 13 7.654 -0.454 -6.578 1.00 5.44 C ATOM 45 C THR A 13 7.623 -0.024 -8.040 1.00 10.22 C ATOM 46 O THR A 13 7.859 -0.831 -8.938 1.00 51.00 O ATOM 47 CB THR A 13 9.073 -0.943 -6.229 1.00 33.14 C ATOM 48 OG1 THR A 13 9.346 -2.175 -6.906 1.00 2.22 O ATOM 49 CG2 THR A 13 9.223 -1.139 -4.728 1.00 24.43 C ATOM 0 H THR A 13 6.602 -2.210 -7.021 1.00 74.52 H new ATOM 0 HA THR A 13 7.405 0.399 -5.946 1.00 5.44 H new ATOM 0 HB THR A 13 9.786 -0.185 -6.553 1.00 33.14 H new ATOM 0 HG1 THR A 13 10.256 -2.154 -7.268 1.00 2.22 H new ATOM 0 HG21 THR A 13 10.233 -1.484 -4.505 1.00 24.43 H new ATOM 0 HG22 THR A 13 9.042 -0.193 -4.218 1.00 24.43 H new ATOM 0 HG23 THR A 13 8.502 -1.880 -4.384 1.00 24.43 H new ATOM 57 N GLU A 14 7.331 1.252 -8.271 1.00 13.33 N ATOM 58 CA GLU A 14 7.269 1.788 -9.625 1.00 53.14 C ATOM 59 C GLU A 14 8.665 1.902 -10.230 1.00 22.01 C ATOM 60 O GLU A 14 9.485 2.704 -9.781 1.00 53.32 O ATOM 61 CB GLU A 14 6.588 3.158 -9.625 1.00 51.41 C ATOM 62 CG GLU A 14 6.563 3.826 -10.990 1.00 20.02 C ATOM 63 CD GLU A 14 7.297 5.153 -11.004 1.00 32.14 C ATOM 64 OE1 GLU A 14 7.087 5.956 -10.070 1.00 60.22 O ATOM 65 OE2 GLU A 14 8.080 5.389 -11.947 1.00 21.30 O ATOM 0 H GLU A 14 7.134 1.933 -7.538 1.00 13.33 H new ATOM 0 HA GLU A 14 6.683 1.099 -10.234 1.00 53.14 H new ATOM 0 HB2 GLU A 14 5.565 3.046 -9.266 1.00 51.41 H new ATOM 0 HB3 GLU A 14 7.103 3.810 -8.920 1.00 51.41 H new ATOM 0 HG2 GLU A 14 7.013 3.159 -11.725 1.00 20.02 H new ATOM 0 HG3 GLU A 14 5.528 3.984 -11.294 1.00 20.02 H new ATOM 72 N HIS A 15 8.930 1.093 -11.251 1.00 34.21 N ATOM 73 CA HIS A 15 10.227 1.102 -11.918 1.00 12.03 C ATOM 74 C HIS A 15 10.099 1.621 -13.347 1.00 4.33 C ATOM 75 O HIS A 15 9.001 1.922 -13.814 1.00 34.12 O ATOM 76 CB HIS A 15 10.830 -0.303 -11.925 1.00 41.11 C ATOM 77 CG HIS A 15 11.286 -0.766 -10.576 1.00 20.02 C ATOM 78 ND1 HIS A 15 12.514 -0.436 -10.042 1.00 70.11 N ATOM 79 CD2 HIS A 15 10.670 -1.537 -9.649 1.00 53.15 C ATOM 80 CE1 HIS A 15 12.634 -0.986 -8.847 1.00 10.53 C ATOM 81 NE2 HIS A 15 11.528 -1.659 -8.585 1.00 1.44 N ATOM 0 H HIS A 15 8.264 0.423 -11.634 1.00 34.21 H new ATOM 0 HA HIS A 15 10.888 1.770 -11.366 1.00 12.03 H new ATOM 0 HB2 HIS A 15 10.090 -1.005 -12.310 1.00 41.11 H new ATOM 0 HB3 HIS A 15 11.676 -0.323 -12.612 1.00 41.11 H new ATOM 0 HD1 HIS A 15 13.219 0.142 -10.498 1.00 70.11 H new ATOM 0 HD2 HIS A 15 9.686 -1.975 -9.732 1.00 53.15 H new ATOM 0 HE1 HIS A 15 13.491 -0.900 -8.195 1.00 10.53 H new ATOM 89 N LYS A 16 11.230 1.725 -14.036 1.00 43.23 N ATOM 90 CA LYS A 16 11.247 2.208 -15.412 1.00 75.52 C ATOM 91 C LYS A 16 11.868 1.172 -16.344 1.00 52.34 C ATOM 92 O LYS A 16 13.006 0.747 -16.145 1.00 14.01 O ATOM 93 CB LYS A 16 12.023 3.523 -15.504 1.00 52.20 C ATOM 94 CG LYS A 16 11.543 4.436 -16.619 1.00 51.01 C ATOM 95 CD LYS A 16 10.317 5.231 -16.201 1.00 22.44 C ATOM 96 CE LYS A 16 9.944 6.271 -17.245 1.00 41.15 C ATOM 97 NZ LYS A 16 10.672 7.553 -17.036 1.00 12.30 N ATOM 0 H LYS A 16 12.148 1.481 -13.664 1.00 43.23 H new ATOM 0 HA LYS A 16 10.217 2.380 -15.723 1.00 75.52 H new ATOM 0 HB2 LYS A 16 11.942 4.050 -14.554 1.00 52.20 H new ATOM 0 HB3 LYS A 16 13.079 3.302 -15.656 1.00 52.20 H new ATOM 0 HG2 LYS A 16 12.343 5.121 -16.900 1.00 51.01 H new ATOM 0 HG3 LYS A 16 11.308 3.841 -17.502 1.00 51.01 H new ATOM 0 HD2 LYS A 16 9.478 4.553 -16.046 1.00 22.44 H new ATOM 0 HD3 LYS A 16 10.509 5.724 -15.248 1.00 22.44 H new ATOM 0 HE2 LYS A 16 10.168 5.884 -18.239 1.00 41.15 H new ATOM 0 HE3 LYS A 16 8.870 6.453 -17.208 1.00 41.15 H new ATOM 0 HZ1 LYS A 16 10.390 8.236 -17.768 1.00 12.30 H new ATOM 0 HZ2 LYS A 16 10.439 7.936 -16.097 1.00 12.30 H new ATOM 0 HZ3 LYS A 16 11.696 7.384 -17.096 1.00 12.30 H new ATOM 111 N SER A 17 11.114 0.772 -17.363 1.00 51.14 N ATOM 112 CA SER A 17 11.590 -0.215 -18.325 1.00 62.12 C ATOM 113 C SER A 17 12.748 0.342 -19.147 1.00 43.23 C ATOM 114 O SER A 17 12.936 1.554 -19.262 1.00 34.33 O ATOM 115 CB SER A 17 10.452 -0.645 -19.253 1.00 20.14 C ATOM 116 OG SER A 17 9.758 0.480 -19.764 1.00 63.31 O ATOM 0 H SER A 17 10.171 1.116 -17.544 1.00 51.14 H new ATOM 0 HA SER A 17 11.945 -1.084 -17.771 1.00 62.12 H new ATOM 0 HB2 SER A 17 10.854 -1.234 -20.078 1.00 20.14 H new ATOM 0 HB3 SER A 17 9.759 -1.288 -18.710 1.00 20.14 H new ATOM 0 HG SER A 17 9.680 0.402 -20.738 1.00 63.31 H new ATOM 122 N PRO A 18 13.545 -0.563 -19.734 1.00 45.23 N ATOM 123 CA PRO A 18 14.699 -0.186 -20.557 1.00 21.52 C ATOM 124 C PRO A 18 14.285 0.451 -21.879 1.00 2.13 C ATOM 125 O PRO A 18 15.128 0.922 -22.642 1.00 42.42 O ATOM 126 CB PRO A 18 15.408 -1.520 -20.805 1.00 72.31 C ATOM 127 CG PRO A 18 14.337 -2.548 -20.677 1.00 10.04 C ATOM 128 CD PRO A 18 13.382 -2.023 -19.641 1.00 34.22 C ATOM 0 HA PRO A 18 15.324 0.560 -20.066 1.00 21.52 H new ATOM 0 HB2 PRO A 18 15.866 -1.547 -21.794 1.00 72.31 H new ATOM 0 HB3 PRO A 18 16.205 -1.686 -20.080 1.00 72.31 H new ATOM 0 HG2 PRO A 18 13.831 -2.706 -21.630 1.00 10.04 H new ATOM 0 HG3 PRO A 18 14.752 -3.509 -20.374 1.00 10.04 H new ATOM 0 HD2 PRO A 18 12.356 -2.327 -19.850 1.00 34.22 H new ATOM 0 HD3 PRO A 18 13.627 -2.392 -18.645 1.00 34.22 H new ATOM 136 N ASP A 19 12.983 0.463 -22.142 1.00 64.35 N ATOM 137 CA ASP A 19 12.458 1.044 -23.372 1.00 54.31 C ATOM 138 C ASP A 19 12.041 2.495 -23.152 1.00 52.22 C ATOM 139 O ASP A 19 12.083 3.310 -24.073 1.00 10.12 O ATOM 140 CB ASP A 19 11.266 0.230 -23.878 1.00 61.51 C ATOM 141 CG ASP A 19 11.101 0.318 -25.383 1.00 22.05 C ATOM 142 OD1 ASP A 19 10.567 1.340 -25.861 1.00 72.23 O ATOM 143 OD2 ASP A 19 11.506 -0.635 -26.081 1.00 72.12 O ATOM 0 H ASP A 19 12.272 0.077 -21.520 1.00 64.35 H new ATOM 0 HA ASP A 19 13.249 1.021 -24.122 1.00 54.31 H new ATOM 0 HB2 ASP A 19 11.394 -0.813 -23.590 1.00 61.51 H new ATOM 0 HB3 ASP A 19 10.356 0.585 -23.394 1.00 61.51 H new ATOM 148 N GLY A 20 11.637 2.810 -21.925 1.00 42.41 N ATOM 149 CA GLY A 20 11.217 4.163 -21.607 1.00 24.43 C ATOM 150 C GLY A 20 9.845 4.207 -20.964 1.00 4.43 C ATOM 151 O GLY A 20 9.272 5.282 -20.783 1.00 60.21 O ATOM 0 H GLY A 20 11.593 2.153 -21.146 1.00 42.41 H new ATOM 0 HA2 GLY A 20 11.945 4.618 -20.935 1.00 24.43 H new ATOM 0 HA3 GLY A 20 11.207 4.761 -22.518 1.00 24.43 H new ATOM 155 N ARG A 21 9.317 3.038 -20.619 1.00 32.13 N ATOM 156 CA ARG A 21 8.002 2.948 -19.995 1.00 22.11 C ATOM 157 C ARG A 21 8.125 2.866 -18.476 1.00 65.22 C ATOM 158 O ARG A 21 9.164 3.203 -17.907 1.00 63.21 O ATOM 159 CB ARG A 21 7.246 1.727 -20.523 1.00 2.23 C ATOM 160 CG ARG A 21 7.522 1.426 -21.987 1.00 22.13 C ATOM 161 CD ARG A 21 6.826 0.150 -22.434 1.00 12.22 C ATOM 162 NE ARG A 21 6.111 0.330 -23.695 1.00 20.14 N ATOM 163 CZ ARG A 21 4.912 0.894 -23.786 1.00 33.44 C ATOM 164 NH1 ARG A 21 4.296 1.330 -22.695 1.00 44.54 N ATOM 165 NH2 ARG A 21 4.325 1.022 -24.969 1.00 64.31 N ATOM 0 H ARG A 21 9.779 2.140 -20.761 1.00 32.13 H new ATOM 0 HA ARG A 21 7.445 3.850 -20.249 1.00 22.11 H new ATOM 0 HB2 ARG A 21 7.516 0.857 -19.925 1.00 2.23 H new ATOM 0 HB3 ARG A 21 6.176 1.887 -20.389 1.00 2.23 H new ATOM 0 HG2 ARG A 21 7.184 2.261 -22.601 1.00 22.13 H new ATOM 0 HG3 ARG A 21 8.596 1.330 -22.144 1.00 22.13 H new ATOM 0 HD2 ARG A 21 7.563 -0.645 -22.545 1.00 12.22 H new ATOM 0 HD3 ARG A 21 6.126 -0.170 -21.663 1.00 12.22 H new ATOM 0 HE ARG A 21 6.557 0.005 -24.553 1.00 20.14 H new ATOM 0 HH11 ARG A 21 4.743 1.232 -21.783 1.00 44.54 H new ATOM 0 HH12 ARG A 21 3.375 1.763 -22.768 1.00 44.54 H new ATOM 0 HH21 ARG A 21 4.795 0.687 -25.810 1.00 64.31 H new ATOM 0 HH22 ARG A 21 3.404 1.455 -25.037 1.00 64.31 H new ATOM 179 N THR A 22 7.058 2.416 -17.824 1.00 73.23 N ATOM 180 CA THR A 22 7.045 2.291 -16.372 1.00 62.13 C ATOM 181 C THR A 22 6.304 1.032 -15.935 1.00 45.41 C ATOM 182 O THR A 22 5.170 0.793 -16.349 1.00 32.13 O ATOM 183 CB THR A 22 6.388 3.516 -15.709 1.00 5.13 C ATOM 184 OG1 THR A 22 7.172 4.688 -15.960 1.00 52.11 O ATOM 185 CG2 THR A 22 6.246 3.307 -14.209 1.00 13.44 C ATOM 0 H THR A 22 6.191 2.132 -18.279 1.00 73.23 H new ATOM 0 HA THR A 22 8.085 2.227 -16.051 1.00 62.13 H new ATOM 0 HB THR A 22 5.394 3.645 -16.138 1.00 5.13 H new ATOM 0 HG1 THR A 22 7.598 4.981 -15.127 1.00 52.11 H new ATOM 0 HG21 THR A 22 5.780 4.185 -13.762 1.00 13.44 H new ATOM 0 HG22 THR A 22 5.625 2.431 -14.021 1.00 13.44 H new ATOM 0 HG23 THR A 22 7.231 3.155 -13.768 1.00 13.44 H new ATOM 193 N TYR A 23 6.952 0.232 -15.096 1.00 64.44 N ATOM 194 CA TYR A 23 6.355 -1.004 -14.604 1.00 61.13 C ATOM 195 C TYR A 23 6.577 -1.156 -13.102 1.00 55.24 C ATOM 196 O TYR A 23 7.665 -0.886 -12.593 1.00 72.45 O ATOM 197 CB TYR A 23 6.943 -2.208 -15.342 1.00 32.31 C ATOM 198 CG TYR A 23 8.337 -2.575 -14.888 1.00 25.13 C ATOM 199 CD1 TYR A 23 9.454 -1.968 -15.449 1.00 41.21 C ATOM 200 CD2 TYR A 23 8.539 -3.529 -13.898 1.00 71.31 C ATOM 201 CE1 TYR A 23 10.730 -2.300 -15.038 1.00 25.12 C ATOM 202 CE2 TYR A 23 9.811 -3.867 -13.480 1.00 4.34 C ATOM 203 CZ TYR A 23 10.904 -3.250 -14.053 1.00 11.44 C ATOM 204 OH TYR A 23 12.173 -3.584 -13.639 1.00 62.04 O ATOM 0 H TYR A 23 7.891 0.417 -14.742 1.00 64.44 H new ATOM 0 HA TYR A 23 5.282 -0.959 -14.792 1.00 61.13 H new ATOM 0 HB2 TYR A 23 6.286 -3.066 -15.201 1.00 32.31 H new ATOM 0 HB3 TYR A 23 6.963 -1.994 -16.411 1.00 32.31 H new ATOM 0 HD1 TYR A 23 9.322 -1.223 -16.220 1.00 41.21 H new ATOM 0 HD2 TYR A 23 7.686 -4.015 -13.447 1.00 71.31 H new ATOM 0 HE1 TYR A 23 11.587 -1.818 -15.485 1.00 25.12 H new ATOM 0 HE2 TYR A 23 9.950 -4.610 -12.709 1.00 4.34 H new ATOM 0 HH TYR A 23 12.334 -4.535 -13.813 1.00 62.04 H new ATOM 214 N TYR A 24 5.537 -1.590 -12.399 1.00 13.41 N ATOM 215 CA TYR A 24 5.615 -1.776 -10.955 1.00 23.21 C ATOM 216 C TYR A 24 6.084 -3.187 -10.613 1.00 4.04 C ATOM 217 O TYR A 24 5.996 -4.099 -11.435 1.00 24.43 O ATOM 218 CB TYR A 24 4.254 -1.509 -10.310 1.00 41.13 C ATOM 219 CG TYR A 24 3.717 -0.122 -10.583 1.00 30.02 C ATOM 220 CD1 TYR A 24 3.240 0.225 -11.841 1.00 11.14 C ATOM 221 CD2 TYR A 24 3.686 0.841 -9.582 1.00 14.14 C ATOM 222 CE1 TYR A 24 2.749 1.491 -12.094 1.00 41.20 C ATOM 223 CE2 TYR A 24 3.195 2.109 -9.826 1.00 1.34 C ATOM 224 CZ TYR A 24 2.729 2.430 -11.083 1.00 75.34 C ATOM 225 OH TYR A 24 2.239 3.692 -11.331 1.00 70.45 O ATOM 0 H TYR A 24 4.630 -1.820 -12.806 1.00 13.41 H new ATOM 0 HA TYR A 24 6.341 -1.065 -10.561 1.00 23.21 H new ATOM 0 HB2 TYR A 24 3.538 -2.245 -10.675 1.00 41.13 H new ATOM 0 HB3 TYR A 24 4.337 -1.652 -9.233 1.00 41.13 H new ATOM 0 HD1 TYR A 24 3.253 -0.508 -12.634 1.00 11.14 H new ATOM 0 HD2 TYR A 24 4.052 0.594 -8.596 1.00 14.14 H new ATOM 0 HE1 TYR A 24 2.383 1.745 -13.078 1.00 41.20 H new ATOM 0 HE2 TYR A 24 3.176 2.845 -9.036 1.00 1.34 H new ATOM 0 HH TYR A 24 2.294 4.231 -10.514 1.00 70.45 H new ATOM 235 N TYR A 25 6.582 -3.358 -9.393 1.00 45.11 N ATOM 236 CA TYR A 25 7.068 -4.656 -8.941 1.00 34.32 C ATOM 237 C TYR A 25 6.689 -4.902 -7.483 1.00 43.33 C ATOM 238 O TYR A 25 7.064 -4.137 -6.596 1.00 2.50 O ATOM 239 CB TYR A 25 8.586 -4.743 -9.107 1.00 33.03 C ATOM 240 CG TYR A 25 9.152 -6.109 -8.790 1.00 44.34 C ATOM 241 CD1 TYR A 25 9.293 -6.537 -7.476 1.00 73.23 C ATOM 242 CD2 TYR A 25 9.547 -6.971 -9.806 1.00 53.02 C ATOM 243 CE1 TYR A 25 9.811 -7.784 -7.183 1.00 14.32 C ATOM 244 CE2 TYR A 25 10.064 -8.220 -9.522 1.00 43.01 C ATOM 245 CZ TYR A 25 10.195 -8.621 -8.209 1.00 72.50 C ATOM 246 OH TYR A 25 10.710 -9.865 -7.921 1.00 11.41 O ATOM 0 H TYR A 25 6.660 -2.614 -8.700 1.00 45.11 H new ATOM 0 HA TYR A 25 6.598 -5.425 -9.555 1.00 34.32 H new ATOM 0 HB2 TYR A 25 8.847 -4.480 -10.132 1.00 33.03 H new ATOM 0 HB3 TYR A 25 9.057 -4.004 -8.459 1.00 33.03 H new ATOM 0 HD1 TYR A 25 8.993 -5.884 -6.670 1.00 73.23 H new ATOM 0 HD2 TYR A 25 9.448 -6.659 -10.835 1.00 53.02 H new ATOM 0 HE1 TYR A 25 9.915 -8.101 -6.156 1.00 14.32 H new ATOM 0 HE2 TYR A 25 10.364 -8.879 -10.324 1.00 43.01 H new ATOM 0 HH TYR A 25 10.930 -10.329 -8.756 1.00 11.41 H new ATOM 256 N ASN A 26 5.944 -5.976 -7.245 1.00 53.11 N ATOM 257 CA ASN A 26 5.514 -6.324 -5.896 1.00 13.13 C ATOM 258 C ASN A 26 6.681 -6.862 -5.075 1.00 24.25 C ATOM 259 O ASN A 26 7.197 -7.948 -5.344 1.00 12.21 O ATOM 260 CB ASN A 26 4.391 -7.362 -5.948 1.00 12.23 C ATOM 261 CG ASN A 26 3.624 -7.449 -4.643 1.00 34.45 C ATOM 262 OD1 ASN A 26 4.146 -7.116 -3.579 1.00 22.32 O ATOM 263 ND2 ASN A 26 2.377 -7.900 -4.718 1.00 54.25 N ATOM 0 H ASN A 26 5.625 -6.620 -7.969 1.00 53.11 H new ATOM 0 HA ASN A 26 5.142 -5.419 -5.416 1.00 13.13 H new ATOM 0 HB2 ASN A 26 3.703 -7.109 -6.755 1.00 12.23 H new ATOM 0 HB3 ASN A 26 4.813 -8.339 -6.184 1.00 12.23 H new ATOM 0 HD21 ASN A 26 1.812 -7.981 -3.872 1.00 54.25 H new ATOM 0 HD22 ASN A 26 1.984 -8.165 -5.621 1.00 54.25 H new ATOM 270 N THR A 27 7.094 -6.096 -4.070 1.00 4.32 N ATOM 271 CA THR A 27 8.201 -6.494 -3.209 1.00 70.32 C ATOM 272 C THR A 27 7.715 -7.368 -2.058 1.00 43.13 C ATOM 273 O THR A 27 8.481 -7.700 -1.154 1.00 13.21 O ATOM 274 CB THR A 27 8.935 -5.268 -2.634 1.00 21.41 C ATOM 275 OG1 THR A 27 8.282 -4.822 -1.440 1.00 50.14 O ATOM 276 CG2 THR A 27 8.976 -4.137 -3.649 1.00 41.54 C ATOM 0 H THR A 27 6.678 -5.196 -3.832 1.00 4.32 H new ATOM 0 HA THR A 27 8.893 -7.065 -3.828 1.00 70.32 H new ATOM 0 HB THR A 27 9.958 -5.561 -2.400 1.00 21.41 H new ATOM 0 HG1 THR A 27 7.442 -4.374 -1.674 1.00 50.14 H new ATOM 0 HG21 THR A 27 9.499 -3.282 -3.220 1.00 41.54 H new ATOM 0 HG22 THR A 27 9.500 -4.471 -4.545 1.00 41.54 H new ATOM 0 HG23 THR A 27 7.959 -3.846 -3.911 1.00 41.54 H new ATOM 284 N GLU A 28 6.439 -7.737 -2.099 1.00 71.45 N ATOM 285 CA GLU A 28 5.852 -8.573 -1.058 1.00 63.04 C ATOM 286 C GLU A 28 5.516 -9.960 -1.599 1.00 43.10 C ATOM 287 O GLU A 28 5.566 -10.952 -0.871 1.00 64.22 O ATOM 288 CB GLU A 28 4.592 -7.914 -0.495 1.00 34.24 C ATOM 289 CG GLU A 28 4.749 -7.422 0.934 1.00 2.31 C ATOM 290 CD GLU A 28 4.090 -8.341 1.944 1.00 11.20 C ATOM 291 OE1 GLU A 28 2.847 -8.296 2.064 1.00 45.33 O ATOM 292 OE2 GLU A 28 4.815 -9.104 2.615 1.00 64.45 O ATOM 0 H GLU A 28 5.792 -7.471 -2.841 1.00 71.45 H new ATOM 0 HA GLU A 28 6.585 -8.682 -0.258 1.00 63.04 H new ATOM 0 HB2 GLU A 28 4.317 -7.073 -1.132 1.00 34.24 H new ATOM 0 HB3 GLU A 28 3.769 -8.628 -0.536 1.00 34.24 H new ATOM 0 HG2 GLU A 28 5.810 -7.332 1.169 1.00 2.31 H new ATOM 0 HG3 GLU A 28 4.318 -6.425 1.020 1.00 2.31 H new ATOM 299 N THR A 29 5.173 -10.021 -2.882 1.00 34.52 N ATOM 300 CA THR A 29 4.826 -11.285 -3.521 1.00 4.24 C ATOM 301 C THR A 29 5.731 -11.563 -4.716 1.00 13.41 C ATOM 302 O THR A 29 5.607 -12.595 -5.375 1.00 22.33 O ATOM 303 CB THR A 29 3.359 -11.294 -3.989 1.00 32.25 C ATOM 304 OG1 THR A 29 2.818 -12.615 -3.878 1.00 32.40 O ATOM 305 CG2 THR A 29 3.247 -10.813 -5.427 1.00 75.44 C ATOM 0 H THR A 29 5.128 -9.210 -3.499 1.00 34.52 H new ATOM 0 HA THR A 29 4.965 -12.066 -2.773 1.00 4.24 H new ATOM 0 HB THR A 29 2.793 -10.615 -3.351 1.00 32.25 H new ATOM 0 HG1 THR A 29 1.884 -12.612 -4.176 1.00 32.40 H new ATOM 0 HG21 THR A 29 2.202 -10.828 -5.735 1.00 75.44 H new ATOM 0 HG22 THR A 29 3.633 -9.796 -5.502 1.00 75.44 H new ATOM 0 HG23 THR A 29 3.826 -11.469 -6.076 1.00 75.44 H new ATOM 313 N LYS A 30 6.641 -10.635 -4.991 1.00 42.22 N ATOM 314 CA LYS A 30 7.569 -10.780 -6.107 1.00 10.24 C ATOM 315 C LYS A 30 6.818 -10.856 -7.432 1.00 64.43 C ATOM 316 O LYS A 30 6.806 -11.897 -8.089 1.00 23.10 O ATOM 317 CB LYS A 30 8.429 -12.032 -5.922 1.00 73.30 C ATOM 318 CG LYS A 30 9.327 -11.979 -4.698 1.00 53.32 C ATOM 319 CD LYS A 30 8.654 -12.600 -3.486 1.00 24.44 C ATOM 320 CE LYS A 30 9.521 -12.475 -2.242 1.00 43.22 C ATOM 321 NZ LYS A 30 9.172 -13.497 -1.217 1.00 65.22 N ATOM 0 H LYS A 30 6.756 -9.774 -4.456 1.00 42.22 H new ATOM 0 HA LYS A 30 8.216 -9.903 -6.127 1.00 10.24 H new ATOM 0 HB2 LYS A 30 7.777 -12.902 -5.846 1.00 73.30 H new ATOM 0 HB3 LYS A 30 9.046 -12.173 -6.809 1.00 73.30 H new ATOM 0 HG2 LYS A 30 10.259 -12.504 -4.907 1.00 53.32 H new ATOM 0 HG3 LYS A 30 9.586 -10.943 -4.480 1.00 53.32 H new ATOM 0 HD2 LYS A 30 7.694 -12.113 -3.312 1.00 24.44 H new ATOM 0 HD3 LYS A 30 8.447 -13.652 -3.682 1.00 24.44 H new ATOM 0 HE2 LYS A 30 10.570 -12.582 -2.518 1.00 43.22 H new ATOM 0 HE3 LYS A 30 9.403 -11.479 -1.816 1.00 43.22 H new ATOM 0 HZ1 LYS A 30 9.785 -13.378 -0.385 1.00 65.22 H new ATOM 0 HZ2 LYS A 30 8.178 -13.380 -0.934 1.00 65.22 H new ATOM 0 HZ3 LYS A 30 9.309 -14.448 -1.615 1.00 65.22 H new ATOM 335 N GLN A 31 6.195 -9.748 -7.819 1.00 44.03 N ATOM 336 CA GLN A 31 5.444 -9.691 -9.067 1.00 53.14 C ATOM 337 C GLN A 31 5.824 -8.455 -9.876 1.00 65.32 C ATOM 338 O GLN A 31 6.765 -7.740 -9.530 1.00 34.11 O ATOM 339 CB GLN A 31 3.941 -9.685 -8.782 1.00 72.22 C ATOM 340 CG GLN A 31 3.192 -10.833 -9.440 1.00 63.04 C ATOM 341 CD GLN A 31 1.795 -10.443 -9.879 1.00 53.01 C ATOM 342 OE1 GLN A 31 0.807 -10.806 -9.240 1.00 11.34 O ATOM 343 NE2 GLN A 31 1.704 -9.699 -10.976 1.00 30.54 N ATOM 0 H GLN A 31 6.195 -8.878 -7.287 1.00 44.03 H new ATOM 0 HA GLN A 31 5.693 -10.576 -9.652 1.00 53.14 H new ATOM 0 HB2 GLN A 31 3.784 -9.730 -7.704 1.00 72.22 H new ATOM 0 HB3 GLN A 31 3.518 -8.741 -9.127 1.00 72.22 H new ATOM 0 HG2 GLN A 31 3.756 -11.182 -10.305 1.00 63.04 H new ATOM 0 HG3 GLN A 31 3.130 -11.668 -8.742 1.00 63.04 H new ATOM 0 HE21 GLN A 31 2.549 -9.421 -11.475 1.00 30.54 H new ATOM 0 HE22 GLN A 31 0.789 -9.406 -11.319 1.00 30.54 H new ATOM 352 N SER A 32 5.088 -8.211 -10.956 1.00 3.55 N ATOM 353 CA SER A 32 5.352 -7.063 -11.816 1.00 74.44 C ATOM 354 C SER A 32 4.132 -6.735 -12.672 1.00 61.34 C ATOM 355 O SER A 32 3.283 -7.592 -12.920 1.00 31.32 O ATOM 356 CB SER A 32 6.560 -7.339 -12.714 1.00 35.11 C ATOM 357 OG SER A 32 6.522 -8.659 -13.228 1.00 61.01 O ATOM 0 H SER A 32 4.305 -8.792 -11.256 1.00 3.55 H new ATOM 0 HA SER A 32 5.570 -6.205 -11.180 1.00 74.44 H new ATOM 0 HB2 SER A 32 6.576 -6.625 -13.537 1.00 35.11 H new ATOM 0 HB3 SER A 32 7.479 -7.192 -12.147 1.00 35.11 H new ATOM 0 HG SER A 32 7.374 -8.864 -13.666 1.00 61.01 H new ATOM 363 N THR A 33 4.051 -5.487 -13.123 1.00 4.02 N ATOM 364 CA THR A 33 2.936 -5.043 -13.950 1.00 25.41 C ATOM 365 C THR A 33 3.245 -3.709 -14.619 1.00 63.25 C ATOM 366 O THR A 33 4.154 -2.991 -14.203 1.00 1.10 O ATOM 367 CB THR A 33 1.645 -4.903 -13.123 1.00 35.00 C ATOM 368 OG1 THR A 33 0.572 -4.457 -13.961 1.00 65.21 O ATOM 369 CG2 THR A 33 1.840 -3.923 -11.976 1.00 51.33 C ATOM 0 H THR A 33 4.745 -4.765 -12.929 1.00 4.02 H new ATOM 0 HA THR A 33 2.787 -5.804 -14.716 1.00 25.41 H new ATOM 0 HB THR A 33 1.399 -5.880 -12.707 1.00 35.00 H new ATOM 0 HG1 THR A 33 -0.285 -4.671 -13.537 1.00 65.21 H new ATOM 0 HG21 THR A 33 0.914 -3.841 -11.406 1.00 51.33 H new ATOM 0 HG22 THR A 33 2.637 -4.280 -11.324 1.00 51.33 H new ATOM 0 HG23 THR A 33 2.109 -2.945 -12.375 1.00 51.33 H new ATOM 377 N TRP A 34 2.484 -3.384 -15.657 1.00 53.45 N ATOM 378 CA TRP A 34 2.676 -2.134 -16.384 1.00 44.24 C ATOM 379 C TRP A 34 1.719 -1.059 -15.882 1.00 3.42 C ATOM 380 O TRP A 34 1.773 0.088 -16.325 1.00 71.01 O ATOM 381 CB TRP A 34 2.472 -2.355 -17.884 1.00 22.41 C ATOM 382 CG TRP A 34 3.560 -3.168 -18.518 1.00 4.20 C ATOM 383 CD1 TRP A 34 3.463 -4.449 -18.981 1.00 21.14 C ATOM 384 CD2 TRP A 34 4.910 -2.754 -18.757 1.00 61.30 C ATOM 385 NE1 TRP A 34 4.671 -4.857 -19.493 1.00 2.02 N ATOM 386 CE2 TRP A 34 5.575 -3.835 -19.368 1.00 70.33 C ATOM 387 CE3 TRP A 34 5.621 -1.576 -18.516 1.00 42.42 C ATOM 388 CZ2 TRP A 34 6.915 -3.771 -19.739 1.00 44.45 C ATOM 389 CZ3 TRP A 34 6.951 -1.513 -18.885 1.00 25.12 C ATOM 390 CH2 TRP A 34 7.587 -2.604 -19.492 1.00 22.53 C ATOM 0 H TRP A 34 1.728 -3.968 -16.015 1.00 53.45 H new ATOM 0 HA TRP A 34 3.697 -1.795 -16.209 1.00 44.24 H new ATOM 0 HB2 TRP A 34 1.516 -2.853 -18.044 1.00 22.41 H new ATOM 0 HB3 TRP A 34 2.414 -1.387 -18.382 1.00 22.41 H new ATOM 0 HD1 TRP A 34 2.568 -5.053 -18.949 1.00 21.14 H new ATOM 0 HE1 TRP A 34 4.864 -5.772 -19.900 1.00 2.02 H new ATOM 0 HE3 TRP A 34 5.140 -0.729 -18.049 1.00 42.42 H new ATOM 0 HZ2 TRP A 34 7.407 -4.612 -20.205 1.00 44.45 H new ATOM 0 HZ3 TRP A 34 7.510 -0.607 -18.702 1.00 25.12 H new ATOM 0 HH2 TRP A 34 8.627 -2.523 -19.770 1.00 22.53 H new ATOM 401 N GLU A 35 0.845 -1.437 -14.954 1.00 41.15 N ATOM 402 CA GLU A 35 -0.124 -0.503 -14.393 1.00 60.21 C ATOM 403 C GLU A 35 0.098 -0.325 -12.894 1.00 11.41 C ATOM 404 O GLU A 35 0.729 -1.159 -12.244 1.00 14.40 O ATOM 405 CB GLU A 35 -1.549 -0.995 -14.654 1.00 13.22 C ATOM 406 CG GLU A 35 -1.732 -2.485 -14.418 1.00 40.40 C ATOM 407 CD GLU A 35 -3.168 -2.934 -14.609 1.00 44.12 C ATOM 408 OE1 GLU A 35 -4.060 -2.366 -13.944 1.00 63.43 O ATOM 409 OE2 GLU A 35 -3.399 -3.852 -15.423 1.00 32.21 O ATOM 0 H GLU A 35 0.788 -2.382 -14.575 1.00 41.15 H new ATOM 0 HA GLU A 35 0.014 0.462 -14.881 1.00 60.21 H new ATOM 0 HB2 GLU A 35 -2.237 -0.447 -14.011 1.00 13.22 H new ATOM 0 HB3 GLU A 35 -1.822 -0.763 -15.683 1.00 13.22 H new ATOM 0 HG2 GLU A 35 -1.088 -3.039 -15.101 1.00 40.40 H new ATOM 0 HG3 GLU A 35 -1.410 -2.731 -13.406 1.00 40.40 H new ATOM 509 N ALA B 4 18.174 -3.749 -11.425 1.00 43.30 N ATOM 510 CA ALA B 4 16.728 -3.569 -11.383 1.00 64.20 C ATOM 511 C ALA B 4 16.005 -4.901 -11.550 1.00 53.03 C ATOM 512 O ALA B 4 16.564 -5.881 -12.042 1.00 71.33 O ATOM 513 CB ALA B 4 16.287 -2.588 -12.459 1.00 11.34 C ATOM 0 HA ALA B 4 16.465 -3.162 -10.407 1.00 64.20 H new ATOM 0 HB1 ALA B 4 15.205 -2.463 -12.416 1.00 11.34 H new ATOM 0 HB2 ALA B 4 16.770 -1.625 -12.294 1.00 11.34 H new ATOM 0 HB3 ALA B 4 16.569 -2.972 -13.439 1.00 11.34 H new ATOM 519 N PRO B 5 14.731 -4.940 -11.131 1.00 61.03 N ATOM 520 CA PRO B 5 13.904 -6.147 -11.225 1.00 12.55 C ATOM 521 C PRO B 5 13.543 -6.492 -12.665 1.00 62.32 C ATOM 522 O PRO B 5 13.743 -5.702 -13.587 1.00 42.45 O ATOM 523 CB PRO B 5 12.647 -5.777 -10.433 1.00 10.22 C ATOM 524 CG PRO B 5 12.576 -4.291 -10.507 1.00 2.43 C ATOM 525 CD PRO B 5 14.001 -3.809 -10.535 1.00 35.11 C ATOM 0 HA PRO B 5 14.422 -7.027 -10.844 1.00 12.55 H new ATOM 0 HB2 PRO B 5 11.758 -6.238 -10.864 1.00 10.22 H new ATOM 0 HB3 PRO B 5 12.715 -6.119 -9.400 1.00 10.22 H new ATOM 0 HG2 PRO B 5 12.038 -3.970 -11.399 1.00 2.43 H new ATOM 0 HG3 PRO B 5 12.043 -3.883 -9.649 1.00 2.43 H new ATOM 0 HD2 PRO B 5 14.107 -2.903 -11.131 1.00 35.11 H new ATOM 0 HD3 PRO B 5 14.367 -3.577 -9.535 1.00 35.11 H new ATOM 533 N PRO B 6 12.998 -7.701 -12.866 1.00 24.52 N ATOM 534 CA PRO B 6 12.597 -8.179 -14.193 1.00 5.24 C ATOM 535 C PRO B 6 11.383 -7.433 -14.734 1.00 74.32 C ATOM 536 O PRO B 6 10.759 -6.644 -14.024 1.00 55.42 O ATOM 537 CB PRO B 6 12.257 -9.652 -13.952 1.00 4.32 C ATOM 538 CG PRO B 6 11.885 -9.724 -12.511 1.00 42.11 C ATOM 539 CD PRO B 6 12.731 -8.696 -11.813 1.00 2.52 C ATOM 0 HA PRO B 6 13.380 -8.025 -14.936 1.00 5.24 H new ATOM 0 HB2 PRO B 6 11.435 -9.978 -14.590 1.00 4.32 H new ATOM 0 HB3 PRO B 6 13.108 -10.296 -14.174 1.00 4.32 H new ATOM 0 HG2 PRO B 6 10.824 -9.517 -12.371 1.00 42.11 H new ATOM 0 HG3 PRO B 6 12.071 -10.720 -12.109 1.00 42.11 H new ATOM 0 HD2 PRO B 6 12.208 -8.253 -10.965 1.00 2.52 H new ATOM 0 HD3 PRO B 6 13.653 -9.130 -11.427 1.00 2.52 H new ATOM 547 N LEU B 7 11.051 -7.689 -15.995 1.00 43.30 N ATOM 548 CA LEU B 7 9.910 -7.042 -16.632 1.00 54.23 C ATOM 549 C LEU B 7 8.663 -7.915 -16.533 1.00 22.34 C ATOM 550 O LEU B 7 8.730 -9.144 -16.586 1.00 1.52 O ATOM 551 CB LEU B 7 10.221 -6.743 -18.100 1.00 21.31 C ATOM 552 CG LEU B 7 10.191 -5.270 -18.506 1.00 55.43 C ATOM 553 CD1 LEU B 7 11.021 -4.433 -17.545 1.00 30.40 C ATOM 554 CD2 LEU B 7 10.691 -5.099 -19.933 1.00 71.33 C ATOM 0 H LEU B 7 11.556 -8.340 -16.596 1.00 43.30 H new ATOM 0 HA LEU B 7 9.718 -6.105 -16.109 1.00 54.23 H new ATOM 0 HB2 LEU B 7 11.209 -7.142 -18.330 1.00 21.31 H new ATOM 0 HB3 LEU B 7 9.506 -7.284 -18.720 1.00 21.31 H new ATOM 0 HG LEU B 7 9.159 -4.922 -18.460 1.00 55.43 H new ATOM 0 HD11 LEU B 7 10.987 -3.387 -17.851 1.00 30.40 H new ATOM 0 HD12 LEU B 7 10.618 -4.529 -16.537 1.00 30.40 H new ATOM 0 HD13 LEU B 7 12.054 -4.782 -17.558 1.00 30.40 H new ATOM 0 HD21 LEU B 7 10.662 -4.044 -20.205 1.00 71.33 H new ATOM 0 HD22 LEU B 7 11.715 -5.465 -20.006 1.00 71.33 H new ATOM 0 HD23 LEU B 7 10.054 -5.666 -20.612 1.00 71.33 H new ATOM 566 N PRO B 8 7.497 -7.269 -16.386 1.00 42.45 N ATOM 567 CA PRO B 8 6.213 -7.967 -16.279 1.00 53.13 C ATOM 568 C PRO B 8 5.797 -8.622 -17.592 1.00 44.54 C ATOM 569 O PRO B 8 6.575 -8.671 -18.545 1.00 42.25 O ATOM 570 CB PRO B 8 5.233 -6.852 -15.904 1.00 61.13 C ATOM 571 CG PRO B 8 5.857 -5.606 -16.432 1.00 20.32 C ATOM 572 CD PRO B 8 7.343 -5.806 -16.315 1.00 51.13 C ATOM 0 HA PRO B 8 6.251 -8.781 -15.555 1.00 53.13 H new ATOM 0 HB2 PRO B 8 4.252 -7.022 -16.347 1.00 61.13 H new ATOM 0 HB3 PRO B 8 5.090 -6.797 -14.825 1.00 61.13 H new ATOM 0 HG2 PRO B 8 5.567 -5.433 -17.468 1.00 20.32 H new ATOM 0 HG3 PRO B 8 5.534 -4.735 -15.861 1.00 20.32 H new ATOM 0 HD2 PRO B 8 7.880 -5.306 -17.121 1.00 51.13 H new ATOM 0 HD3 PRO B 8 7.730 -5.406 -15.378 1.00 51.13 H new