USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 209 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 26 ASN : amide:sc= -1 K(o=-0.37,f=-5.7!) USER MOD Set 1.2: A 29 THR OG1 : rot -79:sc= 0.63 USER MOD Single : A 11 SER OG : rot 31:sc= 0.523 USER MOD Single : A 13 THR OG1 : rot -54:sc= 0.0719 USER MOD Single : A 15 HIS : no HD1:sc= -0.24 X(o=-0.24,f=-0.046) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.915 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.597 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.155 USER MOD Single : A 30 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.00544) USER MOD Single : A 31 GLN : amide:sc= -0.187 K(o=-0.19,f=-2.5!) USER MOD Single : A 32 SER OG : rot 180:sc= -0.0925 USER MOD Single : A 33 THR OG1 : rot 160:sc= -0.197 USER MOD Single : A 36 LYS NZ :NH3+ -157:sc= -0.129 (180deg=-0.611) USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 1.996 -2.621 -1.743 1.00 54.53 N ATOM 9 CA SER A 11 2.774 -3.714 -2.314 1.00 51.42 C ATOM 10 C SER A 11 2.047 -4.335 -3.503 1.00 42.33 C ATOM 11 O SER A 11 2.166 -5.533 -3.760 1.00 41.44 O ATOM 12 CB SER A 11 3.046 -4.782 -1.254 1.00 22.13 C ATOM 13 OG SER A 11 3.176 -4.202 0.033 1.00 61.32 O ATOM 0 HA SER A 11 3.724 -3.308 -2.663 1.00 51.42 H new ATOM 0 HB2 SER A 11 2.233 -5.509 -1.248 1.00 22.13 H new ATOM 0 HB3 SER A 11 3.957 -5.325 -1.505 1.00 22.13 H new ATOM 0 HG SER A 11 2.621 -3.396 0.086 1.00 61.32 H new ATOM 19 N TRP A 12 1.295 -3.511 -4.224 1.00 62.23 N ATOM 20 CA TRP A 12 0.548 -3.979 -5.387 1.00 4.32 C ATOM 21 C TRP A 12 1.414 -3.940 -6.641 1.00 52.34 C ATOM 22 O TRP A 12 1.881 -2.877 -7.054 1.00 31.25 O ATOM 23 CB TRP A 12 -0.705 -3.126 -5.590 1.00 71.11 C ATOM 24 CG TRP A 12 -1.702 -3.262 -4.480 1.00 34.04 C ATOM 25 CD1 TRP A 12 -1.595 -2.758 -3.215 1.00 43.50 C ATOM 26 CD2 TRP A 12 -2.957 -3.949 -4.534 1.00 73.01 C ATOM 27 NE1 TRP A 12 -2.707 -3.090 -2.480 1.00 52.41 N ATOM 28 CE2 TRP A 12 -3.558 -3.820 -3.267 1.00 15.43 C ATOM 29 CE3 TRP A 12 -3.633 -4.659 -5.530 1.00 43.14 C ATOM 30 CZ2 TRP A 12 -4.801 -4.375 -2.972 1.00 64.32 C ATOM 31 CZ3 TRP A 12 -4.865 -5.210 -5.236 1.00 73.14 C ATOM 32 CH2 TRP A 12 -5.439 -5.065 -3.966 1.00 74.34 C ATOM 0 H TRP A 12 1.186 -2.517 -4.025 1.00 62.23 H new ATOM 0 HA TRP A 12 0.250 -5.012 -5.206 1.00 4.32 H new ATOM 0 HB2 TRP A 12 -0.413 -2.080 -5.680 1.00 71.11 H new ATOM 0 HB3 TRP A 12 -1.179 -3.407 -6.531 1.00 71.11 H new ATOM 0 HD1 TRP A 12 -0.759 -2.183 -2.847 1.00 43.50 H new ATOM 0 HE1 TRP A 12 -2.872 -2.834 -1.506 1.00 52.41 H new ATOM 0 HE3 TRP A 12 -3.200 -4.775 -6.512 1.00 43.14 H new ATOM 0 HZ2 TRP A 12 -5.245 -4.265 -1.994 1.00 64.32 H new ATOM 0 HZ3 TRP A 12 -5.395 -5.762 -5.998 1.00 73.14 H new ATOM 0 HH2 TRP A 12 -6.404 -5.507 -3.768 1.00 74.34 H new ATOM 43 N THR A 13 1.625 -5.105 -7.246 1.00 52.45 N ATOM 44 CA THR A 13 2.435 -5.203 -8.454 1.00 30.11 C ATOM 45 C THR A 13 1.564 -5.175 -9.704 1.00 72.04 C ATOM 46 O THR A 13 0.489 -5.774 -9.736 1.00 64.14 O ATOM 47 CB THR A 13 3.280 -6.491 -8.460 1.00 3.33 C ATOM 48 OG1 THR A 13 2.426 -7.637 -8.537 1.00 30.33 O ATOM 49 CG2 THR A 13 4.143 -6.578 -7.209 1.00 54.45 C ATOM 0 H THR A 13 1.246 -5.994 -6.919 1.00 52.45 H new ATOM 0 HA THR A 13 3.101 -4.340 -8.459 1.00 30.11 H new ATOM 0 HB THR A 13 3.933 -6.466 -9.332 1.00 3.33 H new ATOM 0 HG1 THR A 13 1.763 -7.600 -7.817 1.00 30.33 H new ATOM 0 HG21 THR A 13 4.731 -7.496 -7.235 1.00 54.45 H new ATOM 0 HG22 THR A 13 4.813 -5.719 -7.169 1.00 54.45 H new ATOM 0 HG23 THR A 13 3.504 -6.582 -6.326 1.00 54.45 H new ATOM 57 N GLU A 14 2.035 -4.476 -10.733 1.00 34.14 N ATOM 58 CA GLU A 14 1.297 -4.371 -11.986 1.00 14.12 C ATOM 59 C GLU A 14 1.819 -5.373 -13.011 1.00 24.21 C ATOM 60 O GLU A 14 2.939 -5.244 -13.507 1.00 24.35 O ATOM 61 CB GLU A 14 1.399 -2.951 -12.546 1.00 43.14 C ATOM 62 CG GLU A 14 0.087 -2.416 -13.095 1.00 31.53 C ATOM 63 CD GLU A 14 0.044 -0.901 -13.132 1.00 63.25 C ATOM 64 OE1 GLU A 14 0.476 -0.271 -12.144 1.00 64.43 O ATOM 65 OE2 GLU A 14 -0.421 -0.345 -14.149 1.00 60.31 O ATOM 0 H GLU A 14 2.923 -3.975 -10.723 1.00 34.14 H new ATOM 0 HA GLU A 14 0.251 -4.599 -11.782 1.00 14.12 H new ATOM 0 HB2 GLU A 14 1.753 -2.284 -11.760 1.00 43.14 H new ATOM 0 HB3 GLU A 14 2.148 -2.935 -13.338 1.00 43.14 H new ATOM 0 HG2 GLU A 14 -0.067 -2.805 -14.102 1.00 31.53 H new ATOM 0 HG3 GLU A 14 -0.736 -2.784 -12.482 1.00 31.53 H new ATOM 72 N HIS A 15 1.001 -6.372 -13.324 1.00 34.52 N ATOM 73 CA HIS A 15 1.380 -7.398 -14.290 1.00 14.42 C ATOM 74 C HIS A 15 0.252 -7.649 -15.286 1.00 53.20 C ATOM 75 O HIS A 15 -0.896 -7.868 -14.898 1.00 71.25 O ATOM 76 CB HIS A 15 1.740 -8.698 -13.570 1.00 55.15 C ATOM 77 CG HIS A 15 3.203 -9.016 -13.604 1.00 12.42 C ATOM 78 ND1 HIS A 15 3.883 -9.546 -12.528 1.00 15.24 N ATOM 79 CD2 HIS A 15 4.117 -8.877 -14.593 1.00 14.43 C ATOM 80 CE1 HIS A 15 5.151 -9.718 -12.852 1.00 44.44 C ATOM 81 NE2 HIS A 15 5.320 -9.320 -14.101 1.00 14.34 N ATOM 0 H HIS A 15 0.071 -6.494 -12.923 1.00 34.52 H new ATOM 0 HA HIS A 15 2.252 -7.042 -14.838 1.00 14.42 H new ATOM 0 HB2 HIS A 15 1.415 -8.631 -12.532 1.00 55.15 H new ATOM 0 HB3 HIS A 15 1.187 -9.520 -14.024 1.00 55.15 H new ATOM 0 HD2 HIS A 15 3.934 -8.490 -15.584 1.00 14.43 H new ATOM 0 HE1 HIS A 15 5.920 -10.116 -12.206 1.00 44.44 H new ATOM 0 HE2 HIS A 15 6.201 -9.339 -14.616 1.00 14.34 H new ATOM 89 N LYS A 16 0.586 -7.615 -16.572 1.00 11.54 N ATOM 90 CA LYS A 16 -0.398 -7.839 -17.624 1.00 45.25 C ATOM 91 C LYS A 16 -0.318 -9.270 -18.147 1.00 15.30 C ATOM 92 O LYS A 16 0.770 -9.817 -18.322 1.00 31.53 O ATOM 93 CB LYS A 16 -0.179 -6.852 -18.774 1.00 23.13 C ATOM 94 CG LYS A 16 1.261 -6.787 -19.254 1.00 32.31 C ATOM 95 CD LYS A 16 1.388 -5.965 -20.525 1.00 60.13 C ATOM 96 CE LYS A 16 0.844 -6.716 -21.731 1.00 45.23 C ATOM 97 NZ LYS A 16 1.109 -5.988 -23.003 1.00 42.02 N ATOM 0 H LYS A 16 1.531 -7.434 -16.910 1.00 11.54 H new ATOM 0 HA LYS A 16 -1.389 -7.680 -17.200 1.00 45.25 H new ATOM 0 HB2 LYS A 16 -0.819 -7.133 -19.610 1.00 23.13 H new ATOM 0 HB3 LYS A 16 -0.491 -5.858 -18.453 1.00 23.13 H new ATOM 0 HG2 LYS A 16 1.886 -6.352 -18.474 1.00 32.31 H new ATOM 0 HG3 LYS A 16 1.632 -7.796 -19.434 1.00 32.31 H new ATOM 0 HD2 LYS A 16 0.849 -5.025 -20.407 1.00 60.13 H new ATOM 0 HD3 LYS A 16 2.435 -5.713 -20.694 1.00 60.13 H new ATOM 0 HE2 LYS A 16 1.298 -7.706 -21.778 1.00 45.23 H new ATOM 0 HE3 LYS A 16 -0.230 -6.863 -21.613 1.00 45.23 H new ATOM 0 HZ1 LYS A 16 0.723 -6.532 -23.801 1.00 42.02 H new ATOM 0 HZ2 LYS A 16 0.655 -5.053 -22.969 1.00 42.02 H new ATOM 0 HZ3 LYS A 16 2.135 -5.870 -23.128 1.00 42.02 H new ATOM 111 N SER A 17 -1.479 -9.869 -18.396 1.00 5.02 N ATOM 112 CA SER A 17 -1.540 -11.237 -18.896 1.00 72.24 C ATOM 113 C SER A 17 -0.881 -11.344 -20.268 1.00 52.13 C ATOM 114 O SER A 17 -0.660 -10.348 -20.958 1.00 64.51 O ATOM 115 CB SER A 17 -2.994 -11.708 -18.978 1.00 44.33 C ATOM 116 OG SER A 17 -3.357 -12.012 -20.314 1.00 22.02 O ATOM 0 H SER A 17 -2.389 -9.428 -18.260 1.00 5.02 H new ATOM 0 HA SER A 17 -0.997 -11.877 -18.200 1.00 72.24 H new ATOM 0 HB2 SER A 17 -3.130 -12.589 -18.351 1.00 44.33 H new ATOM 0 HB3 SER A 17 -3.653 -10.933 -18.586 1.00 44.33 H new ATOM 0 HG SER A 17 -4.290 -12.312 -20.339 1.00 22.02 H new ATOM 122 N PRO A 18 -0.560 -12.581 -20.675 1.00 22.13 N ATOM 123 CA PRO A 18 0.078 -12.849 -21.967 1.00 70.11 C ATOM 124 C PRO A 18 -0.864 -12.603 -23.141 1.00 0.54 C ATOM 125 O PRO A 18 -0.472 -12.729 -24.301 1.00 21.12 O ATOM 126 CB PRO A 18 0.447 -14.332 -21.880 1.00 33.21 C ATOM 127 CG PRO A 18 -0.518 -14.905 -20.900 1.00 73.53 C ATOM 128 CD PRO A 18 -0.795 -13.814 -19.904 1.00 41.30 C ATOM 0 HA PRO A 18 0.930 -12.193 -22.144 1.00 70.11 H new ATOM 0 HB2 PRO A 18 0.361 -14.819 -22.851 1.00 33.21 H new ATOM 0 HB3 PRO A 18 1.476 -14.465 -21.547 1.00 33.21 H new ATOM 0 HG2 PRO A 18 -1.435 -15.223 -21.396 1.00 73.53 H new ATOM 0 HG3 PRO A 18 -0.100 -15.784 -20.409 1.00 73.53 H new ATOM 0 HD2 PRO A 18 -1.817 -13.864 -19.527 1.00 41.30 H new ATOM 0 HD3 PRO A 18 -0.133 -13.880 -19.041 1.00 41.30 H new ATOM 136 N ASP A 19 -2.107 -12.250 -22.831 1.00 42.35 N ATOM 137 CA ASP A 19 -3.105 -11.984 -23.861 1.00 44.42 C ATOM 138 C ASP A 19 -3.325 -10.484 -24.030 1.00 1.53 C ATOM 139 O ASP A 19 -4.068 -10.050 -24.909 1.00 41.20 O ATOM 140 CB ASP A 19 -4.426 -12.669 -23.510 1.00 61.44 C ATOM 141 CG ASP A 19 -5.411 -12.653 -24.663 1.00 2.42 C ATOM 142 OD1 ASP A 19 -5.141 -13.319 -25.683 1.00 65.34 O ATOM 143 OD2 ASP A 19 -6.451 -11.972 -24.545 1.00 34.04 O ATOM 0 H ASP A 19 -2.447 -12.141 -21.876 1.00 42.35 H new ATOM 0 HA ASP A 19 -2.735 -12.387 -24.804 1.00 44.42 H new ATOM 0 HB2 ASP A 19 -4.230 -13.701 -23.217 1.00 61.44 H new ATOM 0 HB3 ASP A 19 -4.872 -12.172 -22.648 1.00 61.44 H new ATOM 148 N GLY A 20 -2.674 -9.695 -23.179 1.00 61.52 N ATOM 149 CA GLY A 20 -2.813 -8.253 -23.250 1.00 1.31 C ATOM 150 C GLY A 20 -3.858 -7.723 -22.288 1.00 71.03 C ATOM 151 O GLY A 20 -4.769 -6.999 -22.689 1.00 15.31 O ATOM 0 H GLY A 20 -2.053 -10.030 -22.442 1.00 61.52 H new ATOM 0 HA2 GLY A 20 -1.852 -7.787 -23.031 1.00 1.31 H new ATOM 0 HA3 GLY A 20 -3.081 -7.967 -24.267 1.00 1.31 H new ATOM 155 N ARG A 21 -3.728 -8.086 -21.016 1.00 42.05 N ATOM 156 CA ARG A 21 -4.671 -7.645 -19.996 1.00 4.33 C ATOM 157 C ARG A 21 -3.938 -7.213 -18.729 1.00 24.43 C ATOM 158 O ARG A 21 -3.526 -8.047 -17.921 1.00 75.42 O ATOM 159 CB ARG A 21 -5.662 -8.763 -19.669 1.00 25.44 C ATOM 160 CG ARG A 21 -6.899 -8.284 -18.927 1.00 45.31 C ATOM 161 CD ARG A 21 -7.839 -7.521 -19.847 1.00 70.43 C ATOM 162 NE ARG A 21 -8.682 -6.583 -19.112 1.00 54.32 N ATOM 163 CZ ARG A 21 -9.290 -5.544 -19.675 1.00 72.43 C ATOM 164 NH1 ARG A 21 -9.149 -5.313 -20.973 1.00 60.32 N ATOM 165 NH2 ARG A 21 -10.042 -4.735 -18.940 1.00 4.12 N ATOM 0 H ARG A 21 -2.979 -8.684 -20.668 1.00 42.05 H new ATOM 0 HA ARG A 21 -5.218 -6.788 -20.389 1.00 4.33 H new ATOM 0 HB2 ARG A 21 -5.970 -9.247 -20.596 1.00 25.44 H new ATOM 0 HB3 ARG A 21 -5.158 -9.519 -19.067 1.00 25.44 H new ATOM 0 HG2 ARG A 21 -7.422 -9.139 -18.499 1.00 45.31 H new ATOM 0 HG3 ARG A 21 -6.602 -7.644 -18.097 1.00 45.31 H new ATOM 0 HD2 ARG A 21 -7.256 -6.978 -20.591 1.00 70.43 H new ATOM 0 HD3 ARG A 21 -8.469 -8.227 -20.388 1.00 70.43 H new ATOM 0 HE ARG A 21 -8.812 -6.733 -18.111 1.00 54.32 H new ATOM 0 HH11 ARG A 21 -8.573 -5.933 -21.542 1.00 60.32 H new ATOM 0 HH12 ARG A 21 -9.617 -4.515 -21.403 1.00 60.32 H new ATOM 0 HH21 ARG A 21 -10.154 -4.910 -17.941 1.00 4.12 H new ATOM 0 HH22 ARG A 21 -10.508 -3.938 -19.374 1.00 4.12 H new ATOM 179 N THR A 22 -3.777 -5.904 -18.561 1.00 24.42 N ATOM 180 CA THR A 22 -3.092 -5.362 -17.394 1.00 71.10 C ATOM 181 C THR A 22 -3.898 -5.603 -16.123 1.00 22.14 C ATOM 182 O THR A 22 -4.975 -5.035 -15.942 1.00 1.25 O ATOM 183 CB THR A 22 -2.834 -3.851 -17.546 1.00 72.10 C ATOM 184 OG1 THR A 22 -2.312 -3.572 -18.850 1.00 2.03 O ATOM 185 CG2 THR A 22 -1.859 -3.359 -16.487 1.00 63.54 C ATOM 0 H THR A 22 -4.112 -5.200 -19.218 1.00 24.42 H new ATOM 0 HA THR A 22 -2.136 -5.881 -17.319 1.00 71.10 H new ATOM 0 HB THR A 22 -3.781 -3.328 -17.415 1.00 72.10 H new ATOM 0 HG1 THR A 22 -2.152 -2.609 -18.939 1.00 2.03 H new ATOM 0 HG21 THR A 22 -1.692 -2.289 -16.615 1.00 63.54 H new ATOM 0 HG22 THR A 22 -2.273 -3.546 -15.496 1.00 63.54 H new ATOM 0 HG23 THR A 22 -0.912 -3.889 -16.590 1.00 63.54 H new ATOM 193 N TYR A 23 -3.369 -6.448 -15.244 1.00 74.04 N ATOM 194 CA TYR A 23 -4.041 -6.765 -13.990 1.00 21.53 C ATOM 195 C TYR A 23 -3.132 -6.479 -12.798 1.00 15.21 C ATOM 196 O TYR A 23 -1.910 -6.593 -12.893 1.00 32.02 O ATOM 197 CB TYR A 23 -4.472 -8.233 -13.975 1.00 14.11 C ATOM 198 CG TYR A 23 -3.317 -9.205 -14.065 1.00 55.40 C ATOM 199 CD1 TYR A 23 -2.550 -9.507 -12.947 1.00 22.11 C ATOM 200 CD2 TYR A 23 -2.993 -9.819 -15.268 1.00 31.40 C ATOM 201 CE1 TYR A 23 -1.493 -10.394 -13.024 1.00 52.35 C ATOM 202 CE2 TYR A 23 -1.939 -10.708 -15.354 1.00 73.35 C ATOM 203 CZ TYR A 23 -1.192 -10.992 -14.230 1.00 73.12 C ATOM 204 OH TYR A 23 -0.141 -11.876 -14.313 1.00 2.14 O ATOM 0 H TYR A 23 -2.477 -6.925 -15.377 1.00 74.04 H new ATOM 0 HA TYR A 23 -4.925 -6.132 -13.911 1.00 21.53 H new ATOM 0 HB2 TYR A 23 -5.031 -8.429 -13.060 1.00 14.11 H new ATOM 0 HB3 TYR A 23 -5.152 -8.412 -14.808 1.00 14.11 H new ATOM 0 HD1 TYR A 23 -2.784 -9.041 -12.001 1.00 22.11 H new ATOM 0 HD2 TYR A 23 -3.575 -9.598 -16.151 1.00 31.40 H new ATOM 0 HE1 TYR A 23 -0.906 -10.618 -12.145 1.00 52.35 H new ATOM 0 HE2 TYR A 23 -1.701 -11.178 -16.297 1.00 73.35 H new ATOM 0 HH TYR A 23 -0.065 -12.208 -15.232 1.00 2.14 H new ATOM 214 N TYR A 24 -3.739 -6.106 -11.676 1.00 71.55 N ATOM 215 CA TYR A 24 -2.987 -5.801 -10.465 1.00 64.34 C ATOM 216 C TYR A 24 -3.043 -6.965 -9.481 1.00 72.50 C ATOM 217 O TYR A 24 -4.078 -7.615 -9.328 1.00 53.44 O ATOM 218 CB TYR A 24 -3.533 -4.534 -9.806 1.00 32.11 C ATOM 219 CG TYR A 24 -3.626 -3.354 -10.746 1.00 53.24 C ATOM 220 CD1 TYR A 24 -4.700 -3.217 -11.617 1.00 14.32 C ATOM 221 CD2 TYR A 24 -2.640 -2.375 -10.764 1.00 30.13 C ATOM 222 CE1 TYR A 24 -4.789 -2.140 -12.478 1.00 61.42 C ATOM 223 CE2 TYR A 24 -2.721 -1.295 -11.621 1.00 10.53 C ATOM 224 CZ TYR A 24 -3.797 -1.182 -12.476 1.00 40.03 C ATOM 225 OH TYR A 24 -3.882 -0.108 -13.332 1.00 12.42 O ATOM 0 H TYR A 24 -4.750 -6.008 -11.581 1.00 71.55 H new ATOM 0 HA TYR A 24 -1.947 -5.637 -10.746 1.00 64.34 H new ATOM 0 HB2 TYR A 24 -4.523 -4.743 -9.400 1.00 32.11 H new ATOM 0 HB3 TYR A 24 -2.893 -4.268 -8.965 1.00 32.11 H new ATOM 0 HD1 TYR A 24 -5.479 -3.965 -11.621 1.00 14.32 H new ATOM 0 HD2 TYR A 24 -1.796 -2.460 -10.096 1.00 30.13 H new ATOM 0 HE1 TYR A 24 -5.631 -2.049 -13.149 1.00 61.42 H new ATOM 0 HE2 TYR A 24 -1.946 -0.543 -11.622 1.00 10.53 H new ATOM 0 HH TYR A 24 -3.104 0.475 -13.204 1.00 12.42 H new ATOM 235 N TYR A 25 -1.923 -7.223 -8.815 1.00 72.20 N ATOM 236 CA TYR A 25 -1.843 -8.310 -7.846 1.00 40.30 C ATOM 237 C TYR A 25 -1.180 -7.840 -6.555 1.00 23.32 C ATOM 238 O TYR A 25 -0.032 -7.399 -6.559 1.00 5.41 O ATOM 239 CB TYR A 25 -1.065 -9.488 -8.433 1.00 65.31 C ATOM 240 CG TYR A 25 -0.822 -10.606 -7.445 1.00 24.25 C ATOM 241 CD1 TYR A 25 0.277 -10.582 -6.594 1.00 52.11 C ATOM 242 CD2 TYR A 25 -1.691 -11.687 -7.360 1.00 55.53 C ATOM 243 CE1 TYR A 25 0.503 -11.602 -5.690 1.00 51.41 C ATOM 244 CE2 TYR A 25 -1.474 -12.710 -6.458 1.00 51.01 C ATOM 245 CZ TYR A 25 -0.375 -12.663 -5.626 1.00 34.24 C ATOM 246 OH TYR A 25 -0.154 -13.680 -4.725 1.00 75.24 O ATOM 0 H TYR A 25 -1.058 -6.694 -8.928 1.00 72.20 H new ATOM 0 HA TYR A 25 -2.858 -8.633 -7.615 1.00 40.30 H new ATOM 0 HB2 TYR A 25 -1.612 -9.883 -9.289 1.00 65.31 H new ATOM 0 HB3 TYR A 25 -0.106 -9.129 -8.806 1.00 65.31 H new ATOM 0 HD1 TYR A 25 0.966 -9.752 -6.640 1.00 52.11 H new ATOM 0 HD2 TYR A 25 -2.552 -11.728 -8.011 1.00 55.53 H new ATOM 0 HE1 TYR A 25 1.363 -11.568 -5.037 1.00 51.41 H new ATOM 0 HE2 TYR A 25 -2.161 -13.542 -6.404 1.00 51.01 H new ATOM 0 HH TYR A 25 -0.865 -14.350 -4.807 1.00 75.24 H new ATOM 256 N ASN A 26 -1.913 -7.940 -5.451 1.00 25.35 N ATOM 257 CA ASN A 26 -1.397 -7.526 -4.151 1.00 24.53 C ATOM 258 C ASN A 26 -0.525 -8.619 -3.539 1.00 10.25 C ATOM 259 O ASN A 26 -0.967 -9.754 -3.359 1.00 62.44 O ATOM 260 CB ASN A 26 -2.551 -7.189 -3.205 1.00 23.14 C ATOM 261 CG ASN A 26 -2.071 -6.581 -1.901 1.00 23.32 C ATOM 262 OD1 ASN A 26 -2.438 -7.037 -0.818 1.00 35.10 O ATOM 263 ND2 ASN A 26 -1.245 -5.546 -2.000 1.00 23.15 N ATOM 0 H ASN A 26 -2.866 -8.304 -5.430 1.00 25.35 H new ATOM 0 HA ASN A 26 -0.784 -6.636 -4.297 1.00 24.53 H new ATOM 0 HB2 ASN A 26 -3.230 -6.494 -3.698 1.00 23.14 H new ATOM 0 HB3 ASN A 26 -3.120 -8.094 -2.993 1.00 23.14 H new ATOM 0 HD21 ASN A 26 -0.888 -5.096 -1.157 1.00 23.15 H new ATOM 0 HD22 ASN A 26 -0.967 -5.201 -2.919 1.00 23.15 H new ATOM 270 N THR A 27 0.717 -8.268 -3.218 1.00 54.32 N ATOM 271 CA THR A 27 1.651 -9.217 -2.627 1.00 11.03 C ATOM 272 C THR A 27 1.417 -9.357 -1.127 1.00 11.32 C ATOM 273 O THR A 27 1.969 -10.249 -0.484 1.00 71.34 O ATOM 274 CB THR A 27 3.112 -8.793 -2.870 1.00 33.15 C ATOM 275 OG1 THR A 27 3.442 -7.676 -2.037 1.00 44.34 O ATOM 276 CG2 THR A 27 3.334 -8.428 -4.330 1.00 14.15 C ATOM 0 H THR A 27 1.099 -7.333 -3.358 1.00 54.32 H new ATOM 0 HA THR A 27 1.474 -10.178 -3.111 1.00 11.03 H new ATOM 0 HB THR A 27 3.758 -9.635 -2.621 1.00 33.15 H new ATOM 0 HG1 THR A 27 4.373 -7.413 -2.196 1.00 44.34 H new ATOM 0 HG21 THR A 27 4.373 -8.132 -4.477 1.00 14.15 H new ATOM 0 HG22 THR A 27 3.110 -9.290 -4.959 1.00 14.15 H new ATOM 0 HG23 THR A 27 2.679 -7.600 -4.602 1.00 14.15 H new ATOM 284 N GLU A 28 0.595 -8.469 -0.576 1.00 33.45 N ATOM 285 CA GLU A 28 0.289 -8.495 0.850 1.00 74.31 C ATOM 286 C GLU A 28 -0.850 -9.467 1.144 1.00 34.32 C ATOM 287 O GLU A 28 -0.834 -10.175 2.152 1.00 61.32 O ATOM 288 CB GLU A 28 -0.083 -7.094 1.340 1.00 64.10 C ATOM 289 CG GLU A 28 1.110 -6.276 1.805 1.00 23.24 C ATOM 290 CD GLU A 28 0.716 -4.896 2.295 1.00 63.13 C ATOM 291 OE1 GLU A 28 -0.272 -4.341 1.770 1.00 61.11 O ATOM 292 OE2 GLU A 28 1.395 -4.371 3.201 1.00 25.14 O ATOM 0 H GLU A 28 0.130 -7.724 -1.094 1.00 33.45 H new ATOM 0 HA GLU A 28 1.179 -8.833 1.380 1.00 74.31 H new ATOM 0 HB2 GLU A 28 -0.589 -6.559 0.536 1.00 64.10 H new ATOM 0 HB3 GLU A 28 -0.795 -7.182 2.161 1.00 64.10 H new ATOM 0 HG2 GLU A 28 1.622 -6.810 2.606 1.00 23.24 H new ATOM 0 HG3 GLU A 28 1.820 -6.177 0.984 1.00 23.24 H new ATOM 299 N THR A 29 -1.840 -9.496 0.257 1.00 15.33 N ATOM 300 CA THR A 29 -2.989 -10.378 0.422 1.00 64.35 C ATOM 301 C THR A 29 -2.952 -11.521 -0.587 1.00 33.03 C ATOM 302 O THR A 29 -3.791 -12.422 -0.550 1.00 65.13 O ATOM 303 CB THR A 29 -4.315 -9.611 0.263 1.00 45.42 C ATOM 304 OG1 THR A 29 -4.414 -9.074 -1.061 1.00 75.10 O ATOM 305 CG2 THR A 29 -4.413 -8.484 1.281 1.00 60.43 C ATOM 0 H THR A 29 -1.869 -8.919 -0.583 1.00 15.33 H new ATOM 0 HA THR A 29 -2.933 -10.785 1.432 1.00 64.35 H new ATOM 0 HB THR A 29 -5.136 -10.308 0.435 1.00 45.42 H new ATOM 0 HG1 THR A 29 -3.878 -8.256 -1.123 1.00 75.10 H new ATOM 0 HG21 THR A 29 -5.358 -7.956 1.150 1.00 60.43 H new ATOM 0 HG22 THR A 29 -4.366 -8.898 2.288 1.00 60.43 H new ATOM 0 HG23 THR A 29 -3.586 -7.789 1.135 1.00 60.43 H new ATOM 313 N LYS A 30 -1.976 -11.479 -1.487 1.00 24.14 N ATOM 314 CA LYS A 30 -1.828 -12.512 -2.505 1.00 22.12 C ATOM 315 C LYS A 30 -3.062 -12.575 -3.399 1.00 30.31 C ATOM 316 O LYS A 30 -3.374 -13.621 -3.967 1.00 60.24 O ATOM 317 CB LYS A 30 -1.590 -13.874 -1.848 1.00 53.04 C ATOM 318 CG LYS A 30 -0.525 -13.850 -0.766 1.00 12.12 C ATOM 319 CD LYS A 30 -1.137 -13.955 0.621 1.00 11.10 C ATOM 320 CE LYS A 30 -1.148 -15.392 1.118 1.00 21.32 C ATOM 321 NZ LYS A 30 0.199 -15.831 1.576 1.00 4.12 N ATOM 0 H LYS A 30 -1.275 -10.740 -1.532 1.00 24.14 H new ATOM 0 HA LYS A 30 -0.966 -12.258 -3.123 1.00 22.12 H new ATOM 0 HB2 LYS A 30 -2.526 -14.228 -1.417 1.00 53.04 H new ATOM 0 HB3 LYS A 30 -1.300 -14.592 -2.615 1.00 53.04 H new ATOM 0 HG2 LYS A 30 0.171 -14.674 -0.921 1.00 12.12 H new ATOM 0 HG3 LYS A 30 0.051 -12.928 -0.842 1.00 12.12 H new ATOM 0 HD2 LYS A 30 -0.574 -13.333 1.316 1.00 11.10 H new ATOM 0 HD3 LYS A 30 -2.156 -13.568 0.601 1.00 11.10 H new ATOM 0 HE2 LYS A 30 -1.859 -15.487 1.938 1.00 21.32 H new ATOM 0 HE3 LYS A 30 -1.492 -16.050 0.320 1.00 21.32 H new ATOM 0 HZ1 LYS A 30 0.264 -16.867 1.519 1.00 4.12 H new ATOM 0 HZ2 LYS A 30 0.928 -15.404 0.969 1.00 4.12 H new ATOM 0 HZ3 LYS A 30 0.347 -15.528 2.560 1.00 4.12 H new ATOM 335 N GLN A 31 -3.758 -11.450 -3.519 1.00 54.41 N ATOM 336 CA GLN A 31 -4.958 -11.378 -4.345 1.00 62.41 C ATOM 337 C GLN A 31 -4.670 -10.668 -5.663 1.00 45.43 C ATOM 338 O GLN A 31 -3.618 -10.050 -5.830 1.00 10.34 O ATOM 339 CB GLN A 31 -6.077 -10.654 -3.595 1.00 42.42 C ATOM 340 CG GLN A 31 -6.587 -11.413 -2.381 1.00 4.20 C ATOM 341 CD GLN A 31 -8.058 -11.165 -2.113 1.00 71.44 C ATOM 342 OE1 GLN A 31 -8.737 -10.490 -2.888 1.00 22.31 O ATOM 343 NE2 GLN A 31 -8.560 -11.712 -1.012 1.00 70.23 N ATOM 0 H GLN A 31 -3.512 -10.576 -3.055 1.00 54.41 H new ATOM 0 HA GLN A 31 -5.278 -12.396 -4.565 1.00 62.41 H new ATOM 0 HB2 GLN A 31 -5.716 -9.676 -3.276 1.00 42.42 H new ATOM 0 HB3 GLN A 31 -6.908 -10.479 -4.279 1.00 42.42 H new ATOM 0 HG2 GLN A 31 -6.424 -12.480 -2.530 1.00 4.20 H new ATOM 0 HG3 GLN A 31 -6.008 -11.121 -1.505 1.00 4.20 H new ATOM 0 HE21 GLN A 31 -7.961 -12.264 -0.398 1.00 70.23 H new ATOM 0 HE22 GLN A 31 -9.545 -11.580 -0.780 1.00 70.23 H new ATOM 352 N SER A 32 -5.610 -10.760 -6.598 1.00 32.11 N ATOM 353 CA SER A 32 -5.455 -10.129 -7.903 1.00 72.24 C ATOM 354 C SER A 32 -6.770 -9.508 -8.366 1.00 43.00 C ATOM 355 O SER A 32 -7.851 -9.946 -7.970 1.00 42.54 O ATOM 356 CB SER A 32 -4.971 -11.152 -8.933 1.00 50.22 C ATOM 357 OG SER A 32 -4.720 -12.407 -8.326 1.00 61.31 O ATOM 0 H SER A 32 -6.487 -11.266 -6.476 1.00 32.11 H new ATOM 0 HA SER A 32 -4.712 -9.337 -7.810 1.00 72.24 H new ATOM 0 HB2 SER A 32 -5.720 -11.267 -9.716 1.00 50.22 H new ATOM 0 HB3 SER A 32 -4.062 -10.788 -9.412 1.00 50.22 H new ATOM 0 HG SER A 32 -4.413 -13.043 -9.005 1.00 61.31 H new ATOM 363 N THR A 33 -6.669 -8.484 -9.208 1.00 11.45 N ATOM 364 CA THR A 33 -7.848 -7.800 -9.724 1.00 71.21 C ATOM 365 C THR A 33 -7.565 -7.166 -11.081 1.00 55.20 C ATOM 366 O THR A 33 -6.415 -7.085 -11.511 1.00 41.31 O ATOM 367 CB THR A 33 -8.336 -6.710 -8.752 1.00 14.31 C ATOM 368 OG1 THR A 33 -9.568 -6.151 -9.221 1.00 53.23 O ATOM 369 CG2 THR A 33 -7.297 -5.609 -8.607 1.00 44.23 C ATOM 0 H THR A 33 -5.783 -8.110 -9.547 1.00 11.45 H new ATOM 0 HA THR A 33 -8.628 -8.553 -9.833 1.00 71.21 H new ATOM 0 HB THR A 33 -8.494 -7.169 -7.776 1.00 14.31 H new ATOM 0 HG1 THR A 33 -10.032 -5.712 -8.478 1.00 53.23 H new ATOM 0 HG21 THR A 33 -7.664 -4.851 -7.916 1.00 44.23 H new ATOM 0 HG22 THR A 33 -6.369 -6.032 -8.222 1.00 44.23 H new ATOM 0 HG23 THR A 33 -7.111 -5.154 -9.580 1.00 44.23 H new ATOM 377 N TRP A 34 -8.621 -6.717 -11.750 1.00 52.01 N ATOM 378 CA TRP A 34 -8.485 -6.088 -13.059 1.00 75.43 C ATOM 379 C TRP A 34 -8.510 -4.569 -12.939 1.00 4.33 C ATOM 380 O TRP A 34 -8.082 -3.859 -13.848 1.00 43.11 O ATOM 381 CB TRP A 34 -9.605 -6.556 -13.991 1.00 23.31 C ATOM 382 CG TRP A 34 -9.700 -8.048 -14.102 1.00 52.13 C ATOM 383 CD1 TRP A 34 -10.672 -8.849 -13.574 1.00 11.42 C ATOM 384 CD2 TRP A 34 -8.788 -8.917 -14.783 1.00 52.51 C ATOM 385 NE1 TRP A 34 -10.419 -10.163 -13.885 1.00 52.11 N ATOM 386 CE2 TRP A 34 -9.270 -10.231 -14.627 1.00 62.11 C ATOM 387 CE3 TRP A 34 -7.613 -8.712 -15.511 1.00 51.11 C ATOM 388 CZ2 TRP A 34 -8.615 -11.333 -15.171 1.00 52.24 C ATOM 389 CZ3 TRP A 34 -6.964 -9.806 -16.050 1.00 75.44 C ATOM 390 CH2 TRP A 34 -7.467 -11.103 -15.879 1.00 62.22 C ATOM 0 H TRP A 34 -9.580 -6.777 -11.408 1.00 52.01 H new ATOM 0 HA TRP A 34 -7.524 -6.385 -13.478 1.00 75.43 H new ATOM 0 HB2 TRP A 34 -10.556 -6.164 -13.630 1.00 23.31 H new ATOM 0 HB3 TRP A 34 -9.443 -6.134 -14.983 1.00 23.31 H new ATOM 0 HD1 TRP A 34 -11.516 -8.501 -12.997 1.00 11.42 H new ATOM 0 HE1 TRP A 34 -10.994 -10.959 -13.608 1.00 52.11 H new ATOM 0 HE3 TRP A 34 -7.219 -7.716 -15.650 1.00 51.11 H new ATOM 0 HZ2 TRP A 34 -8.999 -12.334 -15.039 1.00 52.24 H new ATOM 0 HZ3 TRP A 34 -6.054 -9.659 -16.613 1.00 75.44 H new ATOM 0 HH2 TRP A 34 -6.938 -11.938 -16.315 1.00 62.22 H new ATOM 401 N GLU A 35 -9.012 -4.077 -11.811 1.00 14.43 N ATOM 402 CA GLU A 35 -9.092 -2.640 -11.573 1.00 61.13 C ATOM 403 C GLU A 35 -8.006 -2.188 -10.601 1.00 32.43 C ATOM 404 O GLU A 35 -7.531 -2.969 -9.776 1.00 31.41 O ATOM 405 CB GLU A 35 -10.471 -2.267 -11.025 1.00 3.11 C ATOM 406 CG GLU A 35 -10.690 -2.699 -9.585 1.00 35.20 C ATOM 407 CD GLU A 35 -12.158 -2.868 -9.244 1.00 73.11 C ATOM 408 OE1 GLU A 35 -13.008 -2.474 -10.071 1.00 2.04 O ATOM 409 OE2 GLU A 35 -12.458 -3.394 -8.152 1.00 3.22 O ATOM 0 H GLU A 35 -9.369 -4.652 -11.048 1.00 14.43 H new ATOM 0 HA GLU A 35 -8.938 -2.131 -12.524 1.00 61.13 H new ATOM 0 HB2 GLU A 35 -10.601 -1.187 -11.095 1.00 3.11 H new ATOM 0 HB3 GLU A 35 -11.237 -2.722 -11.653 1.00 3.11 H new ATOM 0 HG2 GLU A 35 -10.169 -3.640 -9.409 1.00 35.20 H new ATOM 0 HG3 GLU A 35 -10.248 -1.960 -8.917 1.00 35.20 H new ATOM 416 N LYS A 36 -7.617 -0.922 -10.704 1.00 35.13 N ATOM 417 CA LYS A 36 -6.589 -0.364 -9.834 1.00 42.22 C ATOM 418 C LYS A 36 -6.904 -0.644 -8.368 1.00 74.15 C ATOM 419 O LYS A 36 -8.049 -0.897 -7.993 1.00 31.45 O ATOM 420 CB LYS A 36 -6.464 1.145 -10.061 1.00 30.43 C ATOM 421 CG LYS A 36 -5.261 1.536 -10.902 1.00 32.14 C ATOM 422 CD LYS A 36 -4.598 2.797 -10.373 1.00 61.23 C ATOM 423 CE LYS A 36 -5.410 4.038 -10.712 1.00 62.51 C ATOM 424 NZ LYS A 36 -5.596 4.195 -12.181 1.00 62.43 N ATOM 0 H LYS A 36 -7.999 -0.262 -11.382 1.00 35.13 H new ATOM 0 HA LYS A 36 -5.641 -0.843 -10.081 1.00 42.22 H new ATOM 0 HB2 LYS A 36 -7.370 1.507 -10.547 1.00 30.43 H new ATOM 0 HB3 LYS A 36 -6.399 1.645 -9.095 1.00 30.43 H new ATOM 0 HG2 LYS A 36 -4.539 0.719 -10.908 1.00 32.14 H new ATOM 0 HG3 LYS A 36 -5.573 1.693 -11.934 1.00 32.14 H new ATOM 0 HD2 LYS A 36 -4.481 2.722 -9.292 1.00 61.23 H new ATOM 0 HD3 LYS A 36 -3.598 2.888 -10.796 1.00 61.23 H new ATOM 0 HE2 LYS A 36 -6.384 3.978 -10.227 1.00 62.51 H new ATOM 0 HE3 LYS A 36 -4.909 4.920 -10.313 1.00 62.51 H new ATOM 0 HZ1 LYS A 36 -5.791 5.193 -12.402 1.00 62.43 H new ATOM 0 HZ2 LYS A 36 -4.732 3.893 -12.675 1.00 62.43 H new ATOM 0 HZ3 LYS A 36 -6.396 3.609 -12.494 1.00 62.43 H new ATOM 438 N PRO A 37 -5.867 -0.597 -7.519 1.00 52.13 N ATOM 439 CA PRO A 37 -6.010 -0.841 -6.081 1.00 20.00 C ATOM 440 C PRO A 37 -6.765 0.280 -5.375 1.00 33.32 C ATOM 441 O PRO A 37 -7.188 0.130 -4.228 1.00 44.11 O ATOM 442 CB PRO A 37 -4.563 -0.905 -5.587 1.00 3.34 C ATOM 443 CG PRO A 37 -3.789 -0.102 -6.575 1.00 12.32 C ATOM 444 CD PRO A 37 -4.475 -0.301 -7.898 1.00 13.11 C ATOM 0 HA PRO A 37 -6.585 -1.744 -5.876 1.00 20.00 H new ATOM 0 HB2 PRO A 37 -4.469 -0.493 -4.582 1.00 3.34 H new ATOM 0 HB3 PRO A 37 -4.204 -1.933 -5.545 1.00 3.34 H new ATOM 0 HG2 PRO A 37 -3.776 0.952 -6.297 1.00 12.32 H new ATOM 0 HG3 PRO A 37 -2.751 -0.433 -6.620 1.00 12.32 H new ATOM 0 HD2 PRO A 37 -4.409 0.590 -8.523 1.00 13.11 H new ATOM 0 HD3 PRO A 37 -4.029 -1.120 -8.463 1.00 13.11 H new