USER MOD reduce.3.24.130724 H: found=0, std=0, add=501, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 500 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 109 MET CE :methyl -154:sc= -1.8 (180deg=-2.13!) USER MOD Set 1.2: A 145 MET CE :methyl 170:sc= -0.115 (180deg=-0.2) USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 97 ASN : amide:sc=-0.00717 K(o=-0.0072,f=-1.7!) USER MOD Single : A 99 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 SER OG : rot -149:sc= -1.21! USER MOD Single : A 107 HIS : no HD1:sc= -0.0954 X(o=-0.095,f=-0.25) USER MOD Single : A 110 THR OG1 : rot -50:sc= -1.53! USER MOD Single : A 111 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 115 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 117 THR OG1 : rot 180:sc= 0.00807 USER MOD Single : A 124 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 135 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 137 ASN : amide:sc= -0.523! K(o=-0.52!,f=-1.5) USER MOD Single : A 138 TYR OH : rot 180:sc= 0 USER MOD Single : A 143 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 144 MET CE :methyl -160:sc= -0.459 (180deg=-1.68!) USER MOD Single : A 146 THR OG1 : rot -73:sc= 0.664 USER MOD Single : A 148 LYS NZ :NH3+ -155:sc= -0.758 (180deg=-1.41) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 82 11.016 14.348 1.964 1.00 0.23 N ATOM 2 CA GLU A 82 12.334 14.582 1.309 1.00 0.25 C ATOM 3 C GLU A 82 12.768 16.025 1.538 1.00 0.20 C ATOM 4 O GLU A 82 13.826 16.282 2.080 1.00 0.19 O ATOM 5 CB GLU A 82 12.211 14.314 -0.194 1.00 0.48 C ATOM 6 CG GLU A 82 13.557 14.576 -0.873 1.00 1.68 C ATOM 7 CD GLU A 82 13.491 14.124 -2.333 1.00 1.54 C ATOM 8 OE1 GLU A 82 12.408 13.781 -2.779 1.00 1.71 O ATOM 9 OE2 GLU A 82 14.525 14.128 -2.981 1.00 1.97 O ATOM 0 HA GLU A 82 13.078 13.910 1.737 1.00 0.25 H new ATOM 0 HB2 GLU A 82 11.900 13.284 -0.366 1.00 0.48 H new ATOM 0 HB3 GLU A 82 11.443 14.955 -0.627 1.00 0.48 H new ATOM 0 HG2 GLU A 82 13.802 15.637 -0.821 1.00 1.68 H new ATOM 0 HG3 GLU A 82 14.350 14.040 -0.351 1.00 1.68 H new ATOM 15 N GLU A 83 11.976 16.972 1.134 1.00 0.19 N ATOM 16 CA GLU A 83 12.348 18.400 1.328 1.00 0.16 C ATOM 17 C GLU A 83 12.715 18.648 2.789 1.00 0.11 C ATOM 18 O GLU A 83 13.511 19.511 3.103 1.00 0.11 O ATOM 19 CB GLU A 83 11.178 19.308 0.923 1.00 0.22 C ATOM 20 CG GLU A 83 9.896 18.892 1.657 1.00 0.78 C ATOM 21 CD GLU A 83 9.313 17.632 1.013 1.00 0.97 C ATOM 22 OE1 GLU A 83 9.841 17.208 -0.002 1.00 2.22 O ATOM 23 OE2 GLU A 83 8.347 17.112 1.547 1.00 0.99 O ATOM 0 H GLU A 83 11.079 16.819 0.674 1.00 0.19 H new ATOM 0 HA GLU A 83 13.209 18.629 0.700 1.00 0.16 H new ATOM 0 HB2 GLU A 83 11.417 20.345 1.156 1.00 0.22 H new ATOM 0 HB3 GLU A 83 11.022 19.251 -0.154 1.00 0.22 H new ATOM 0 HG2 GLU A 83 10.113 18.706 2.709 1.00 0.78 H new ATOM 0 HG3 GLU A 83 9.166 19.701 1.620 1.00 0.78 H new ATOM 30 N GLU A 84 12.151 17.894 3.679 1.00 0.09 N ATOM 31 CA GLU A 84 12.476 18.079 5.119 1.00 0.07 C ATOM 32 C GLU A 84 13.959 17.782 5.349 1.00 0.08 C ATOM 33 O GLU A 84 14.655 18.534 6.003 1.00 0.13 O ATOM 34 CB GLU A 84 11.626 17.129 5.966 1.00 0.08 C ATOM 35 CG GLU A 84 10.143 17.442 5.755 1.00 0.30 C ATOM 36 CD GLU A 84 9.297 16.490 6.602 1.00 1.19 C ATOM 37 OE1 GLU A 84 9.810 15.449 6.978 1.00 1.64 O ATOM 38 OE2 GLU A 84 8.153 16.821 6.866 1.00 2.28 O ATOM 0 H GLU A 84 11.478 17.155 3.476 1.00 0.09 H new ATOM 0 HA GLU A 84 12.262 19.108 5.408 1.00 0.07 H new ATOM 0 HB2 GLU A 84 11.833 16.095 5.690 1.00 0.08 H new ATOM 0 HB3 GLU A 84 11.884 17.235 7.020 1.00 0.08 H new ATOM 0 HG2 GLU A 84 9.935 18.475 6.032 1.00 0.30 H new ATOM 0 HG3 GLU A 84 9.884 17.337 4.701 1.00 0.30 H new ATOM 45 N ILE A 85 14.454 16.706 4.808 1.00 0.09 N ATOM 46 CA ILE A 85 15.902 16.398 4.999 1.00 0.14 C ATOM 47 C ILE A 85 16.708 17.554 4.400 1.00 0.08 C ATOM 48 O ILE A 85 17.701 17.982 4.955 1.00 0.09 O ATOM 49 CB ILE A 85 16.258 15.053 4.299 1.00 0.20 C ATOM 50 CG1 ILE A 85 15.744 13.862 5.171 1.00 0.27 C ATOM 51 CG2 ILE A 85 17.787 14.955 4.071 1.00 0.21 C ATOM 52 CD1 ILE A 85 16.557 12.579 4.924 1.00 0.30 C ATOM 0 H ILE A 85 13.930 16.033 4.249 1.00 0.09 H new ATOM 0 HA ILE A 85 16.137 16.291 6.058 1.00 0.14 H new ATOM 0 HB ILE A 85 15.771 15.010 3.325 1.00 0.20 H new ATOM 0 HG12 ILE A 85 15.803 14.132 6.225 1.00 0.27 H new ATOM 0 HG13 ILE A 85 14.694 13.675 4.948 1.00 0.27 H new ATOM 0 HG21 ILE A 85 18.022 14.010 3.581 1.00 0.21 H new ATOM 0 HG22 ILE A 85 18.115 15.782 3.441 1.00 0.21 H new ATOM 0 HG23 ILE A 85 18.302 15.004 5.031 1.00 0.21 H new ATOM 0 HD11 ILE A 85 16.168 11.776 5.549 1.00 0.30 H new ATOM 0 HD12 ILE A 85 16.477 12.294 3.875 1.00 0.30 H new ATOM 0 HD13 ILE A 85 17.603 12.758 5.173 1.00 0.30 H new ATOM 64 N ARG A 86 16.302 18.052 3.265 1.00 0.06 N ATOM 65 CA ARG A 86 17.067 19.162 2.634 1.00 0.09 C ATOM 66 C ARG A 86 16.941 20.430 3.474 1.00 0.11 C ATOM 67 O ARG A 86 17.899 21.164 3.615 1.00 0.17 O ATOM 68 CB ARG A 86 16.542 19.419 1.219 1.00 0.14 C ATOM 69 CG ARG A 86 17.390 20.508 0.547 1.00 0.60 C ATOM 70 CD ARG A 86 16.952 20.704 -0.923 1.00 0.60 C ATOM 71 NE ARG A 86 18.159 20.826 -1.802 1.00 0.90 N ATOM 72 CZ ARG A 86 19.159 21.604 -1.476 1.00 1.64 C ATOM 73 NH1 ARG A 86 19.071 22.393 -0.442 1.00 2.72 N ATOM 74 NH2 ARG A 86 20.237 21.620 -2.213 1.00 1.61 N ATOM 0 H ARG A 86 15.478 17.740 2.750 1.00 0.06 H new ATOM 0 HA ARG A 86 18.118 18.879 2.578 1.00 0.09 H new ATOM 0 HB2 ARG A 86 16.580 18.501 0.633 1.00 0.14 H new ATOM 0 HB3 ARG A 86 15.498 19.729 1.258 1.00 0.14 H new ATOM 0 HG2 ARG A 86 17.286 21.446 1.092 1.00 0.60 H new ATOM 0 HG3 ARG A 86 18.444 20.232 0.585 1.00 0.60 H new ATOM 0 HD2 ARG A 86 16.340 19.861 -1.245 1.00 0.60 H new ATOM 0 HD3 ARG A 86 16.335 21.598 -1.012 1.00 0.60 H new ATOM 0 HE ARG A 86 18.202 20.293 -2.670 1.00 0.90 H new ATOM 0 HH11 ARG A 86 18.219 22.406 0.118 1.00 2.72 H new ATOM 0 HH12 ARG A 86 19.854 22.997 -0.193 1.00 2.72 H new ATOM 0 HH21 ARG A 86 20.298 21.027 -3.041 1.00 1.61 H new ATOM 0 HH22 ARG A 86 21.018 22.226 -1.961 1.00 1.61 H new ATOM 88 N GLU A 87 15.786 20.741 4.023 1.00 0.09 N ATOM 89 CA GLU A 87 15.674 21.998 4.813 1.00 0.12 C ATOM 90 C GLU A 87 16.477 21.876 6.108 1.00 0.10 C ATOM 91 O GLU A 87 17.089 22.833 6.542 1.00 0.10 O ATOM 92 CB GLU A 87 14.197 22.351 5.090 1.00 0.14 C ATOM 93 CG GLU A 87 13.575 22.981 3.839 1.00 0.39 C ATOM 94 CD GLU A 87 14.158 24.378 3.623 1.00 1.85 C ATOM 95 OE1 GLU A 87 14.684 24.932 4.575 1.00 3.05 O ATOM 96 OE2 GLU A 87 14.071 24.870 2.510 1.00 2.39 O ATOM 0 H GLU A 87 14.934 20.185 3.956 1.00 0.09 H new ATOM 0 HA GLU A 87 16.094 22.817 4.229 1.00 0.12 H new ATOM 0 HB2 GLU A 87 13.645 21.454 5.371 1.00 0.14 H new ATOM 0 HB3 GLU A 87 14.129 23.043 5.930 1.00 0.14 H new ATOM 0 HG2 GLU A 87 13.772 22.355 2.968 1.00 0.39 H new ATOM 0 HG3 GLU A 87 12.492 23.041 3.950 1.00 0.39 H new ATOM 103 N ALA A 88 16.527 20.727 6.724 1.00 0.07 N ATOM 104 CA ALA A 88 17.341 20.627 7.954 1.00 0.06 C ATOM 105 C ALA A 88 18.774 20.882 7.532 1.00 0.04 C ATOM 106 O ALA A 88 19.467 21.691 8.092 1.00 0.06 O ATOM 107 CB ALA A 88 17.223 19.219 8.539 1.00 0.05 C ATOM 0 H ALA A 88 16.049 19.874 6.433 1.00 0.07 H new ATOM 0 HA ALA A 88 17.011 21.339 8.711 1.00 0.06 H new ATOM 0 HB1 ALA A 88 17.825 19.150 9.445 1.00 0.05 H new ATOM 0 HB2 ALA A 88 16.180 19.011 8.779 1.00 0.05 H new ATOM 0 HB3 ALA A 88 17.580 18.491 7.810 1.00 0.05 H new ATOM 113 N PHE A 89 19.226 20.219 6.510 1.00 0.05 N ATOM 114 CA PHE A 89 20.612 20.473 6.073 1.00 0.06 C ATOM 115 C PHE A 89 20.762 21.980 5.811 1.00 0.07 C ATOM 116 O PHE A 89 21.757 22.577 6.170 1.00 0.08 O ATOM 117 CB PHE A 89 20.951 19.624 4.837 1.00 0.07 C ATOM 118 CG PHE A 89 21.434 18.253 5.285 1.00 0.07 C ATOM 119 CD1 PHE A 89 22.604 18.148 6.056 1.00 0.09 C ATOM 120 CD2 PHE A 89 20.721 17.086 4.939 1.00 0.06 C ATOM 121 CE1 PHE A 89 23.057 16.908 6.474 1.00 0.11 C ATOM 122 CE2 PHE A 89 21.198 15.825 5.377 1.00 0.09 C ATOM 123 CZ PHE A 89 22.378 15.761 6.150 1.00 0.11 C ATOM 0 H PHE A 89 18.705 19.527 5.971 1.00 0.05 H new ATOM 0 HA PHE A 89 21.321 20.181 6.847 1.00 0.06 H new ATOM 0 HB2 PHE A 89 20.073 19.522 4.200 1.00 0.07 H new ATOM 0 HB3 PHE A 89 21.721 20.117 4.243 1.00 0.07 H new ATOM 0 HD1 PHE A 89 23.153 19.039 6.324 1.00 0.09 H new ATOM 0 HD2 PHE A 89 19.821 17.153 4.346 1.00 0.06 H new ATOM 0 HE1 PHE A 89 23.959 16.843 7.064 1.00 0.11 H new ATOM 0 HE2 PHE A 89 20.664 14.922 5.122 1.00 0.09 H new ATOM 0 HZ PHE A 89 22.748 14.804 6.488 1.00 0.11 H new ATOM 133 N ARG A 90 19.768 22.619 5.240 1.00 0.07 N ATOM 134 CA ARG A 90 19.837 24.097 5.020 1.00 0.07 C ATOM 135 C ARG A 90 19.901 24.797 6.378 1.00 0.06 C ATOM 136 O ARG A 90 20.612 25.768 6.543 1.00 0.07 O ATOM 137 CB ARG A 90 18.591 24.554 4.261 1.00 0.06 C ATOM 138 CG ARG A 90 18.697 26.044 3.944 1.00 0.35 C ATOM 139 CD ARG A 90 17.455 26.484 3.168 1.00 0.34 C ATOM 140 NE ARG A 90 17.504 27.957 2.955 1.00 1.93 N ATOM 141 CZ ARG A 90 16.711 28.519 2.085 1.00 3.33 C ATOM 142 NH1 ARG A 90 15.870 27.792 1.401 1.00 4.69 N ATOM 143 NH2 ARG A 90 16.759 29.809 1.899 1.00 3.73 N ATOM 0 H ARG A 90 18.908 22.177 4.916 1.00 0.07 H new ATOM 0 HA ARG A 90 20.723 24.347 4.437 1.00 0.07 H new ATOM 0 HB2 ARG A 90 18.486 23.983 3.338 1.00 0.06 H new ATOM 0 HB3 ARG A 90 17.699 24.362 4.858 1.00 0.06 H new ATOM 0 HG2 ARG A 90 18.787 26.618 4.866 1.00 0.35 H new ATOM 0 HG3 ARG A 90 19.595 26.240 3.358 1.00 0.35 H new ATOM 0 HD2 ARG A 90 17.409 25.968 2.209 1.00 0.34 H new ATOM 0 HD3 ARG A 90 16.554 26.214 3.718 1.00 0.34 H new ATOM 0 HE ARG A 90 18.159 28.527 3.490 1.00 1.93 H new ATOM 0 HH11 ARG A 90 15.832 26.783 1.546 1.00 4.69 H new ATOM 0 HH12 ARG A 90 15.250 28.233 0.721 1.00 4.69 H new ATOM 0 HH21 ARG A 90 17.416 30.377 2.434 1.00 3.73 H new ATOM 0 HH22 ARG A 90 16.139 30.250 1.219 1.00 3.73 H new ATOM 157 N VAL A 91 19.194 24.305 7.370 1.00 0.06 N ATOM 158 CA VAL A 91 19.260 24.938 8.720 1.00 0.06 C ATOM 159 C VAL A 91 20.716 24.865 9.160 1.00 0.09 C ATOM 160 O VAL A 91 21.169 25.614 10.003 1.00 0.11 O ATOM 161 CB VAL A 91 18.374 24.137 9.712 1.00 0.04 C ATOM 162 CG1 VAL A 91 18.936 24.207 11.141 1.00 0.06 C ATOM 163 CG2 VAL A 91 16.943 24.694 9.699 1.00 0.02 C ATOM 0 H VAL A 91 18.578 23.495 7.300 1.00 0.06 H new ATOM 0 HA VAL A 91 18.904 25.968 8.696 1.00 0.06 H new ATOM 0 HB VAL A 91 18.369 23.095 9.394 1.00 0.04 H new ATOM 0 HG11 VAL A 91 18.294 23.637 11.813 1.00 0.06 H new ATOM 0 HG12 VAL A 91 19.942 23.788 11.157 1.00 0.06 H new ATOM 0 HG13 VAL A 91 18.971 25.246 11.468 1.00 0.06 H new ATOM 0 HG21 VAL A 91 16.326 24.128 10.397 1.00 0.02 H new ATOM 0 HG22 VAL A 91 16.958 25.743 9.996 1.00 0.02 H new ATOM 0 HG23 VAL A 91 16.528 24.607 8.695 1.00 0.02 H new ATOM 173 N PHE A 92 21.441 23.938 8.598 1.00 0.10 N ATOM 174 CA PHE A 92 22.859 23.749 8.960 1.00 0.13 C ATOM 175 C PHE A 92 23.749 24.402 7.907 1.00 0.17 C ATOM 176 O PHE A 92 24.942 24.185 7.876 1.00 0.19 O ATOM 177 CB PHE A 92 23.105 22.248 9.075 1.00 0.12 C ATOM 178 CG PHE A 92 22.664 21.829 10.458 1.00 0.11 C ATOM 179 CD1 PHE A 92 21.337 21.437 10.729 1.00 0.07 C ATOM 180 CD2 PHE A 92 23.585 21.922 11.485 1.00 0.17 C ATOM 181 CE1 PHE A 92 20.951 21.147 12.033 1.00 0.13 C ATOM 182 CE2 PHE A 92 23.203 21.613 12.798 1.00 0.21 C ATOM 183 CZ PHE A 92 21.877 21.232 13.068 1.00 0.19 C ATOM 0 H PHE A 92 21.095 23.293 7.888 1.00 0.10 H new ATOM 0 HA PHE A 92 23.098 24.223 9.912 1.00 0.13 H new ATOM 0 HB2 PHE A 92 22.546 21.707 8.312 1.00 0.12 H new ATOM 0 HB3 PHE A 92 24.159 22.018 8.921 1.00 0.12 H new ATOM 0 HD1 PHE A 92 20.621 21.362 9.924 1.00 0.07 H new ATOM 0 HD2 PHE A 92 24.598 22.232 11.276 1.00 0.17 H new ATOM 0 HE1 PHE A 92 19.932 20.856 12.242 1.00 0.13 H new ATOM 0 HE2 PHE A 92 23.925 21.667 13.599 1.00 0.21 H new ATOM 0 HZ PHE A 92 21.577 21.005 14.080 1.00 0.19 H new ATOM 193 N ASP A 93 23.188 25.255 7.091 1.00 0.20 N ATOM 194 CA ASP A 93 23.995 25.998 6.074 1.00 0.24 C ATOM 195 C ASP A 93 23.534 27.462 6.093 1.00 0.45 C ATOM 196 O ASP A 93 22.576 27.856 5.456 1.00 0.55 O ATOM 197 CB ASP A 93 23.788 25.398 4.685 1.00 0.27 C ATOM 198 CG ASP A 93 24.669 26.136 3.675 1.00 0.32 C ATOM 199 OD1 ASP A 93 25.425 26.996 4.097 1.00 1.03 O ATOM 200 OD2 ASP A 93 24.573 25.828 2.499 1.00 1.46 O ATOM 0 H ASP A 93 22.191 25.472 7.085 1.00 0.20 H new ATOM 0 HA ASP A 93 25.057 25.928 6.311 1.00 0.24 H new ATOM 0 HB2 ASP A 93 24.037 24.337 4.694 1.00 0.27 H new ATOM 0 HB3 ASP A 93 22.740 25.477 4.396 1.00 0.27 H new ATOM 205 N LYS A 94 24.210 28.233 6.894 1.00 0.56 N ATOM 206 CA LYS A 94 23.844 29.671 7.079 1.00 0.76 C ATOM 207 C LYS A 94 23.908 30.458 5.775 1.00 0.71 C ATOM 208 O LYS A 94 23.283 31.489 5.626 1.00 0.85 O ATOM 209 CB LYS A 94 24.841 30.291 8.060 1.00 0.95 C ATOM 210 CG LYS A 94 24.613 29.711 9.458 1.00 1.08 C ATOM 211 CD LYS A 94 25.624 30.319 10.433 1.00 1.67 C ATOM 212 CE LYS A 94 25.403 29.742 11.833 1.00 2.57 C ATOM 213 NZ LYS A 94 26.522 30.164 12.723 1.00 3.98 N ATOM 0 H LYS A 94 25.015 27.926 7.440 1.00 0.56 H new ATOM 0 HA LYS A 94 22.819 29.715 7.448 1.00 0.76 H new ATOM 0 HB2 LYS A 94 25.861 30.089 7.733 1.00 0.95 H new ATOM 0 HB3 LYS A 94 24.721 31.374 8.080 1.00 0.95 H new ATOM 0 HG2 LYS A 94 23.597 29.924 9.791 1.00 1.08 H new ATOM 0 HG3 LYS A 94 24.720 28.627 9.435 1.00 1.08 H new ATOM 0 HD2 LYS A 94 26.639 30.107 10.098 1.00 1.67 H new ATOM 0 HD3 LYS A 94 25.516 31.403 10.455 1.00 1.67 H new ATOM 0 HE2 LYS A 94 24.452 30.090 12.236 1.00 2.57 H new ATOM 0 HE3 LYS A 94 25.351 28.654 11.786 1.00 2.57 H new ATOM 0 HZ1 LYS A 94 26.374 29.773 13.675 1.00 3.98 H new ATOM 0 HZ2 LYS A 94 27.422 29.811 12.340 1.00 3.98 H new ATOM 0 HZ3 LYS A 94 26.551 31.202 12.776 1.00 3.98 H new ATOM 227 N ASP A 95 24.690 29.997 4.847 1.00 0.59 N ATOM 228 CA ASP A 95 24.844 30.733 3.555 1.00 0.54 C ATOM 229 C ASP A 95 23.985 30.110 2.455 1.00 0.19 C ATOM 230 O ASP A 95 24.097 30.479 1.303 1.00 0.21 O ATOM 231 CB ASP A 95 26.310 30.681 3.127 1.00 0.81 C ATOM 232 CG ASP A 95 27.147 31.545 4.072 1.00 1.98 C ATOM 233 OD1 ASP A 95 26.571 32.396 4.731 1.00 2.32 O ATOM 234 OD2 ASP A 95 28.349 31.341 4.123 1.00 3.10 O ATOM 0 H ASP A 95 25.235 29.138 4.922 1.00 0.59 H new ATOM 0 HA ASP A 95 24.519 31.763 3.704 1.00 0.54 H new ATOM 0 HB2 ASP A 95 26.669 29.652 3.144 1.00 0.81 H new ATOM 0 HB3 ASP A 95 26.414 31.038 2.102 1.00 0.81 H new ATOM 239 N GLY A 96 23.110 29.190 2.796 1.00 0.07 N ATOM 240 CA GLY A 96 22.221 28.558 1.767 1.00 0.43 C ATOM 241 C GLY A 96 23.002 28.322 0.474 1.00 0.33 C ATOM 242 O GLY A 96 22.669 28.861 -0.564 1.00 0.46 O ATOM 0 H GLY A 96 22.974 28.849 3.748 1.00 0.07 H new ATOM 0 HA2 GLY A 96 21.831 27.612 2.143 1.00 0.43 H new ATOM 0 HA3 GLY A 96 21.363 29.202 1.571 1.00 0.43 H new ATOM 246 N ASN A 97 24.058 27.544 0.539 1.00 0.12 N ATOM 247 CA ASN A 97 24.894 27.293 -0.677 1.00 0.10 C ATOM 248 C ASN A 97 24.986 25.796 -0.976 1.00 0.15 C ATOM 249 O ASN A 97 24.330 25.293 -1.867 1.00 0.38 O ATOM 250 CB ASN A 97 26.299 27.841 -0.433 1.00 0.17 C ATOM 251 CG ASN A 97 27.077 27.855 -1.749 1.00 0.30 C ATOM 252 OD1 ASN A 97 26.492 27.882 -2.814 1.00 1.31 O ATOM 253 ND2 ASN A 97 28.381 27.837 -1.720 1.00 0.76 N ATOM 0 H ASN A 97 24.377 27.071 1.385 1.00 0.12 H new ATOM 0 HA ASN A 97 24.431 27.790 -1.530 1.00 0.10 H new ATOM 0 HB2 ASN A 97 26.241 28.849 -0.022 1.00 0.17 H new ATOM 0 HB3 ASN A 97 26.818 27.226 0.302 1.00 0.17 H new ATOM 0 HD21 ASN A 97 28.911 27.846 -2.592 1.00 0.76 H new ATOM 0 HD22 ASN A 97 28.871 27.814 -0.826 1.00 0.76 H new ATOM 260 N GLY A 98 25.786 25.076 -0.240 1.00 0.08 N ATOM 261 CA GLY A 98 25.879 23.610 -0.518 1.00 0.11 C ATOM 262 C GLY A 98 26.853 22.863 0.410 1.00 0.11 C ATOM 263 O GLY A 98 26.836 21.648 0.447 1.00 0.23 O ATOM 0 H GLY A 98 26.367 25.424 0.523 1.00 0.08 H new ATOM 0 HA2 GLY A 98 24.888 23.168 -0.421 1.00 0.11 H new ATOM 0 HA3 GLY A 98 26.193 23.465 -1.552 1.00 0.11 H new ATOM 267 N TYR A 99 27.712 23.539 1.134 1.00 0.14 N ATOM 268 CA TYR A 99 28.691 22.820 2.022 1.00 0.18 C ATOM 269 C TYR A 99 28.504 23.192 3.501 1.00 0.19 C ATOM 270 O TYR A 99 28.332 24.342 3.853 1.00 0.18 O ATOM 271 CB TYR A 99 30.110 23.209 1.599 1.00 0.15 C ATOM 272 CG TYR A 99 30.344 22.796 0.165 1.00 0.15 C ATOM 273 CD1 TYR A 99 29.840 23.581 -0.879 1.00 0.78 C ATOM 274 CD2 TYR A 99 31.068 21.632 -0.121 1.00 0.81 C ATOM 275 CE1 TYR A 99 30.058 23.201 -2.209 1.00 0.80 C ATOM 276 CE2 TYR A 99 31.287 21.253 -1.451 1.00 0.80 C ATOM 277 CZ TYR A 99 30.782 22.037 -2.495 1.00 0.18 C ATOM 278 OH TYR A 99 30.996 21.662 -3.805 1.00 0.21 O ATOM 0 H TYR A 99 27.781 24.557 1.151 1.00 0.14 H new ATOM 0 HA TYR A 99 28.521 21.749 1.916 1.00 0.18 H new ATOM 0 HB2 TYR A 99 30.250 24.285 1.705 1.00 0.15 H new ATOM 0 HB3 TYR A 99 30.839 22.727 2.250 1.00 0.15 H new ATOM 0 HD1 TYR A 99 29.283 24.480 -0.659 1.00 0.78 H new ATOM 0 HD2 TYR A 99 31.457 21.027 0.684 1.00 0.81 H new ATOM 0 HE1 TYR A 99 29.668 23.806 -3.014 1.00 0.80 H new ATOM 0 HE2 TYR A 99 31.846 20.355 -1.672 1.00 0.80 H new ATOM 0 HH TYR A 99 31.516 20.832 -3.827 1.00 0.21 H new ATOM 288 N ILE A 100 28.614 22.212 4.371 1.00 0.20 N ATOM 289 CA ILE A 100 28.532 22.459 5.846 1.00 0.21 C ATOM 290 C ILE A 100 29.626 21.604 6.471 1.00 0.19 C ATOM 291 O ILE A 100 30.148 20.709 5.837 1.00 0.18 O ATOM 292 CB ILE A 100 27.153 22.099 6.443 1.00 0.23 C ATOM 293 CG1 ILE A 100 26.843 20.604 6.255 1.00 0.26 C ATOM 294 CG2 ILE A 100 26.077 22.936 5.751 1.00 0.17 C ATOM 295 CD1 ILE A 100 25.532 20.243 6.973 1.00 0.31 C ATOM 0 H ILE A 100 28.760 21.236 4.114 1.00 0.20 H new ATOM 0 HA ILE A 100 28.664 23.521 6.054 1.00 0.21 H new ATOM 0 HB ILE A 100 27.167 22.312 7.512 1.00 0.23 H new ATOM 0 HG12 ILE A 100 26.761 20.372 5.193 1.00 0.26 H new ATOM 0 HG13 ILE A 100 27.661 20.002 6.651 1.00 0.26 H new ATOM 0 HG21 ILE A 100 25.100 22.688 6.166 1.00 0.17 H new ATOM 0 HG22 ILE A 100 26.281 23.995 5.910 1.00 0.17 H new ATOM 0 HG23 ILE A 100 26.081 22.723 4.682 1.00 0.17 H new ATOM 0 HD11 ILE A 100 25.321 19.183 6.834 1.00 0.31 H new ATOM 0 HD12 ILE A 100 25.629 20.457 8.037 1.00 0.31 H new ATOM 0 HD13 ILE A 100 24.715 20.833 6.557 1.00 0.31 H new ATOM 307 N SER A 101 29.995 21.851 7.687 1.00 0.21 N ATOM 308 CA SER A 101 31.071 21.016 8.286 1.00 0.19 C ATOM 309 C SER A 101 30.534 19.617 8.614 1.00 0.15 C ATOM 310 O SER A 101 29.396 19.435 8.989 1.00 0.14 O ATOM 311 CB SER A 101 31.618 21.676 9.547 1.00 0.20 C ATOM 312 OG SER A 101 30.593 21.745 10.528 1.00 0.17 O ATOM 0 H SER A 101 29.610 22.580 8.288 1.00 0.21 H new ATOM 0 HA SER A 101 31.881 20.923 7.563 1.00 0.19 H new ATOM 0 HB2 SER A 101 32.465 21.107 9.930 1.00 0.20 H new ATOM 0 HB3 SER A 101 31.984 22.677 9.317 1.00 0.20 H new ATOM 0 HG SER A 101 30.734 22.533 11.093 1.00 0.17 H new ATOM 318 N ALA A 102 31.362 18.632 8.442 1.00 0.11 N ATOM 319 CA ALA A 102 30.926 17.225 8.709 1.00 0.07 C ATOM 320 C ALA A 102 30.314 17.083 10.099 1.00 0.04 C ATOM 321 O ALA A 102 29.357 16.358 10.283 1.00 0.03 O ATOM 322 CB ALA A 102 32.133 16.304 8.623 1.00 0.04 C ATOM 0 H ALA A 102 32.327 18.733 8.127 1.00 0.11 H new ATOM 0 HA ALA A 102 30.174 16.960 7.965 1.00 0.07 H new ATOM 0 HB1 ALA A 102 31.822 15.277 8.817 1.00 0.04 H new ATOM 0 HB2 ALA A 102 32.570 16.369 7.627 1.00 0.04 H new ATOM 0 HB3 ALA A 102 32.874 16.605 9.364 1.00 0.04 H new ATOM 328 N ALA A 103 30.829 17.759 11.079 1.00 0.06 N ATOM 329 CA ALA A 103 30.220 17.623 12.427 1.00 0.06 C ATOM 330 C ALA A 103 28.795 18.135 12.331 1.00 0.04 C ATOM 331 O ALA A 103 27.874 17.559 12.872 1.00 0.07 O ATOM 332 CB ALA A 103 31.012 18.451 13.441 1.00 0.12 C ATOM 0 H ALA A 103 31.629 18.388 11.011 1.00 0.06 H new ATOM 0 HA ALA A 103 30.232 16.584 12.757 1.00 0.06 H new ATOM 0 HB1 ALA A 103 30.560 18.347 14.428 1.00 0.12 H new ATOM 0 HB2 ALA A 103 32.042 18.097 13.474 1.00 0.12 H new ATOM 0 HB3 ALA A 103 30.998 19.500 13.144 1.00 0.12 H new ATOM 338 N GLU A 104 28.604 19.212 11.619 1.00 0.04 N ATOM 339 CA GLU A 104 27.238 19.754 11.461 1.00 0.05 C ATOM 340 C GLU A 104 26.383 18.711 10.716 1.00 0.05 C ATOM 341 O GLU A 104 25.243 18.471 11.061 1.00 0.17 O ATOM 342 CB GLU A 104 27.282 21.082 10.682 1.00 0.08 C ATOM 343 CG GLU A 104 27.458 22.258 11.653 1.00 0.66 C ATOM 344 CD GLU A 104 28.791 22.120 12.392 1.00 0.61 C ATOM 345 OE1 GLU A 104 28.974 21.117 13.062 1.00 0.43 O ATOM 346 OE2 GLU A 104 29.606 23.021 12.275 1.00 0.81 O ATOM 0 H GLU A 104 29.339 19.735 11.143 1.00 0.04 H new ATOM 0 HA GLU A 104 26.798 19.955 12.438 1.00 0.05 H new ATOM 0 HB2 GLU A 104 28.104 21.065 9.966 1.00 0.08 H new ATOM 0 HB3 GLU A 104 26.363 21.207 10.110 1.00 0.08 H new ATOM 0 HG2 GLU A 104 27.430 23.201 11.107 1.00 0.66 H new ATOM 0 HG3 GLU A 104 26.635 22.279 12.368 1.00 0.66 H new ATOM 353 N LEU A 105 26.934 18.079 9.708 1.00 0.07 N ATOM 354 CA LEU A 105 26.187 17.036 8.934 1.00 0.04 C ATOM 355 C LEU A 105 25.833 15.867 9.853 1.00 0.05 C ATOM 356 O LEU A 105 24.703 15.424 9.890 1.00 0.04 O ATOM 357 CB LEU A 105 27.103 16.548 7.791 1.00 0.02 C ATOM 358 CG LEU A 105 26.373 15.428 6.908 1.00 0.03 C ATOM 359 CD1 LEU A 105 25.998 15.785 5.418 1.00 0.13 C ATOM 360 CD2 LEU A 105 27.253 14.178 6.848 1.00 0.16 C ATOM 0 H LEU A 105 27.887 18.245 9.383 1.00 0.07 H new ATOM 0 HA LEU A 105 25.263 17.449 8.529 1.00 0.04 H new ATOM 0 HB2 LEU A 105 27.381 17.391 7.158 1.00 0.02 H new ATOM 0 HB3 LEU A 105 28.026 16.144 8.207 1.00 0.02 H new ATOM 0 HG LEU A 105 25.423 15.298 7.426 1.00 0.03 H new ATOM 0 HD11 LEU A 105 25.511 14.929 4.950 1.00 0.13 H new ATOM 0 HD12 LEU A 105 25.320 16.638 5.408 1.00 0.13 H new ATOM 0 HD13 LEU A 105 26.903 16.034 4.865 1.00 0.13 H new ATOM 0 HD21 LEU A 105 26.759 13.414 6.248 1.00 0.16 H new ATOM 0 HD22 LEU A 105 28.213 14.430 6.397 1.00 0.16 H new ATOM 0 HD23 LEU A 105 27.415 13.798 7.857 1.00 0.16 H new ATOM 372 N ARG A 106 26.778 15.359 10.601 1.00 0.09 N ATOM 373 CA ARG A 106 26.466 14.221 11.513 1.00 0.13 C ATOM 374 C ARG A 106 25.375 14.689 12.464 1.00 0.12 C ATOM 375 O ARG A 106 24.500 13.942 12.834 1.00 0.11 O ATOM 376 CB ARG A 106 27.715 13.832 12.320 1.00 0.23 C ATOM 377 CG ARG A 106 28.670 12.977 11.472 1.00 1.61 C ATOM 378 CD ARG A 106 30.074 13.011 12.091 1.00 1.56 C ATOM 379 NE ARG A 106 30.031 12.390 13.445 1.00 2.66 N ATOM 380 CZ ARG A 106 31.139 12.054 14.049 1.00 2.57 C ATOM 381 NH1 ARG A 106 32.290 12.275 13.475 1.00 3.52 N ATOM 382 NH2 ARG A 106 31.094 11.500 15.229 1.00 2.04 N ATOM 0 H ARG A 106 27.746 15.681 10.619 1.00 0.09 H new ATOM 0 HA ARG A 106 26.142 13.352 10.940 1.00 0.13 H new ATOM 0 HB2 ARG A 106 28.229 14.732 12.659 1.00 0.23 H new ATOM 0 HB3 ARG A 106 27.419 13.279 13.212 1.00 0.23 H new ATOM 0 HG2 ARG A 106 28.308 11.950 11.421 1.00 1.61 H new ATOM 0 HG3 ARG A 106 28.702 13.354 10.450 1.00 1.61 H new ATOM 0 HD2 ARG A 106 30.778 12.474 11.454 1.00 1.56 H new ATOM 0 HD3 ARG A 106 30.428 14.039 12.161 1.00 1.56 H new ATOM 0 HE ARG A 106 29.133 12.227 13.901 1.00 2.66 H new ATOM 0 HH11 ARG A 106 32.325 12.711 12.553 1.00 3.52 H new ATOM 0 HH12 ARG A 106 33.155 12.012 13.948 1.00 3.52 H new ATOM 0 HH21 ARG A 106 30.194 11.330 15.679 1.00 2.04 H new ATOM 0 HH22 ARG A 106 31.958 11.237 15.702 1.00 2.04 H new ATOM 396 N HIS A 107 25.430 15.926 12.854 1.00 0.12 N ATOM 397 CA HIS A 107 24.405 16.455 13.787 1.00 0.15 C ATOM 398 C HIS A 107 23.051 16.548 13.086 1.00 0.12 C ATOM 399 O HIS A 107 22.033 16.181 13.640 1.00 0.16 O ATOM 400 CB HIS A 107 24.852 17.831 14.277 1.00 0.18 C ATOM 401 CG HIS A 107 24.111 18.187 15.530 1.00 0.23 C ATOM 402 ND1 HIS A 107 24.079 17.364 16.646 1.00 0.49 N ATOM 403 CD2 HIS A 107 23.372 19.283 15.851 1.00 0.28 C ATOM 404 CE1 HIS A 107 23.337 17.985 17.582 1.00 0.45 C ATOM 405 NE2 HIS A 107 22.880 19.162 17.147 1.00 0.26 N ATOM 0 H HIS A 107 26.143 16.596 12.566 1.00 0.12 H new ATOM 0 HA HIS A 107 24.297 15.783 14.639 1.00 0.15 H new ATOM 0 HB2 HIS A 107 25.925 17.829 14.466 1.00 0.18 H new ATOM 0 HB3 HIS A 107 24.665 18.580 13.507 1.00 0.18 H new ATOM 0 HD2 HIS A 107 23.193 20.123 15.196 1.00 0.28 H new ATOM 0 HE1 HIS A 107 23.136 17.581 18.563 1.00 0.45 H new ATOM 0 HE2 HIS A 107 22.297 19.828 17.654 1.00 0.26 H new ATOM 413 N VAL A 108 23.021 17.020 11.872 1.00 0.08 N ATOM 414 CA VAL A 108 21.729 17.115 11.144 1.00 0.09 C ATOM 415 C VAL A 108 21.099 15.723 11.069 1.00 0.09 C ATOM 416 O VAL A 108 19.912 15.542 11.269 1.00 0.10 O ATOM 417 CB VAL A 108 22.005 17.584 9.701 1.00 0.09 C ATOM 418 CG1 VAL A 108 20.683 17.643 8.914 1.00 0.10 C ATOM 419 CG2 VAL A 108 22.680 18.971 9.719 1.00 0.09 C ATOM 0 H VAL A 108 23.837 17.344 11.353 1.00 0.08 H new ATOM 0 HA VAL A 108 21.067 17.811 11.659 1.00 0.09 H new ATOM 0 HB VAL A 108 22.676 16.876 9.214 1.00 0.09 H new ATOM 0 HG11 VAL A 108 20.881 17.975 7.895 1.00 0.10 H new ATOM 0 HG12 VAL A 108 20.228 16.653 8.892 1.00 0.10 H new ATOM 0 HG13 VAL A 108 20.002 18.344 9.398 1.00 0.10 H new ATOM 0 HG21 VAL A 108 22.872 19.296 8.696 1.00 0.09 H new ATOM 0 HG22 VAL A 108 22.023 19.689 10.210 1.00 0.09 H new ATOM 0 HG23 VAL A 108 23.623 18.910 10.263 1.00 0.09 H new ATOM 429 N MET A 109 21.902 14.742 10.725 1.00 0.09 N ATOM 430 CA MET A 109 21.382 13.357 10.565 1.00 0.10 C ATOM 431 C MET A 109 20.869 12.778 11.896 1.00 0.09 C ATOM 432 O MET A 109 19.968 11.962 11.911 1.00 0.10 O ATOM 433 CB MET A 109 22.490 12.457 10.001 1.00 0.10 C ATOM 434 CG MET A 109 22.892 12.966 8.617 1.00 0.10 C ATOM 435 SD MET A 109 24.366 12.080 8.047 1.00 0.12 S ATOM 436 CE MET A 109 23.517 10.662 7.309 1.00 0.08 C ATOM 0 H MET A 109 22.901 14.849 10.548 1.00 0.09 H new ATOM 0 HA MET A 109 20.539 13.393 9.875 1.00 0.10 H new ATOM 0 HB2 MET A 109 23.352 12.460 10.668 1.00 0.10 H new ATOM 0 HB3 MET A 109 22.141 11.427 9.936 1.00 0.10 H new ATOM 0 HG2 MET A 109 22.073 12.820 7.913 1.00 0.10 H new ATOM 0 HG3 MET A 109 23.092 14.037 8.656 1.00 0.10 H new ATOM 0 HE1 MET A 109 24.182 9.798 7.311 1.00 0.08 H new ATOM 0 HE2 MET A 109 22.622 10.432 7.888 1.00 0.08 H new ATOM 0 HE3 MET A 109 23.235 10.900 6.284 1.00 0.08 H new ATOM 446 N THR A 110 21.450 13.154 13.009 1.00 0.08 N ATOM 447 CA THR A 110 21.010 12.580 14.315 1.00 0.10 C ATOM 448 C THR A 110 19.735 13.290 14.821 1.00 0.15 C ATOM 449 O THR A 110 18.967 12.720 15.571 1.00 0.16 O ATOM 450 CB THR A 110 22.187 12.727 15.315 1.00 0.15 C ATOM 451 OG1 THR A 110 23.288 13.296 14.636 1.00 0.15 O ATOM 452 CG2 THR A 110 22.613 11.355 15.874 1.00 0.18 C ATOM 0 H THR A 110 22.209 13.833 13.068 1.00 0.08 H new ATOM 0 HA THR A 110 20.754 11.526 14.206 1.00 0.10 H new ATOM 0 HB THR A 110 21.865 13.359 16.143 1.00 0.15 H new ATOM 0 HG1 THR A 110 23.453 12.800 13.807 1.00 0.15 H new ATOM 0 HG21 THR A 110 23.440 11.487 16.572 1.00 0.18 H new ATOM 0 HG22 THR A 110 21.771 10.896 16.391 1.00 0.18 H new ATOM 0 HG23 THR A 110 22.930 10.711 15.054 1.00 0.18 H new ATOM 460 N ASN A 111 19.497 14.518 14.431 1.00 0.21 N ATOM 461 CA ASN A 111 18.268 15.232 14.909 1.00 0.29 C ATOM 462 C ASN A 111 17.046 14.793 14.089 1.00 0.30 C ATOM 463 O ASN A 111 15.943 14.723 14.596 1.00 0.35 O ATOM 464 CB ASN A 111 18.466 16.743 14.773 1.00 0.35 C ATOM 465 CG ASN A 111 17.216 17.473 15.270 1.00 0.46 C ATOM 466 OD1 ASN A 111 16.374 17.864 14.485 1.00 1.12 O ATOM 467 ND2 ASN A 111 17.059 17.678 16.549 1.00 0.78 N ATOM 0 H ASN A 111 20.096 15.056 13.805 1.00 0.21 H new ATOM 0 HA ASN A 111 18.098 14.981 15.956 1.00 0.29 H new ATOM 0 HB2 ASN A 111 19.336 17.059 15.348 1.00 0.35 H new ATOM 0 HB3 ASN A 111 18.661 17.002 13.732 1.00 0.35 H new ATOM 0 HD21 ASN A 111 16.230 18.166 16.889 1.00 0.78 H new ATOM 0 HD22 ASN A 111 17.765 17.350 17.208 1.00 0.78 H new ATOM 474 N LEU A 112 17.221 14.527 12.835 1.00 0.28 N ATOM 475 CA LEU A 112 16.058 14.124 11.972 1.00 0.32 C ATOM 476 C LEU A 112 15.411 12.829 12.468 1.00 0.36 C ATOM 477 O LEU A 112 14.417 12.373 11.939 1.00 0.43 O ATOM 478 CB LEU A 112 16.566 13.926 10.535 1.00 0.30 C ATOM 479 CG LEU A 112 16.653 15.289 9.811 1.00 0.29 C ATOM 480 CD1 LEU A 112 17.668 15.214 8.667 1.00 0.22 C ATOM 481 CD2 LEU A 112 15.286 15.676 9.233 1.00 0.45 C ATOM 0 H LEU A 112 18.120 14.568 12.355 1.00 0.28 H new ATOM 0 HA LEU A 112 15.302 14.908 12.013 1.00 0.32 H new ATOM 0 HB2 LEU A 112 17.546 13.450 10.550 1.00 0.30 H new ATOM 0 HB3 LEU A 112 15.896 13.259 9.993 1.00 0.30 H new ATOM 0 HG LEU A 112 16.968 16.039 10.536 1.00 0.29 H new ATOM 0 HD11 LEU A 112 17.721 16.179 8.164 1.00 0.22 H new ATOM 0 HD12 LEU A 112 18.649 14.959 9.067 1.00 0.22 H new ATOM 0 HD13 LEU A 112 17.357 14.450 7.954 1.00 0.22 H new ATOM 0 HD21 LEU A 112 15.364 16.638 8.727 1.00 0.45 H new ATOM 0 HD22 LEU A 112 14.964 14.916 8.521 1.00 0.45 H new ATOM 0 HD23 LEU A 112 14.557 15.749 10.040 1.00 0.45 H new ATOM 493 N GLY A 113 15.930 12.280 13.505 1.00 0.35 N ATOM 494 CA GLY A 113 15.291 11.055 14.068 1.00 0.41 C ATOM 495 C GLY A 113 15.638 9.826 13.239 1.00 0.25 C ATOM 496 O GLY A 113 14.939 8.833 13.284 1.00 0.23 O ATOM 0 H GLY A 113 16.761 12.611 13.995 1.00 0.35 H new ATOM 0 HA2 GLY A 113 15.621 10.909 15.097 1.00 0.41 H new ATOM 0 HA3 GLY A 113 14.209 11.185 14.096 1.00 0.41 H new ATOM 500 N GLU A 114 16.673 9.866 12.468 1.00 0.23 N ATOM 501 CA GLU A 114 17.012 8.691 11.629 1.00 0.16 C ATOM 502 C GLU A 114 17.650 7.636 12.541 1.00 0.17 C ATOM 503 O GLU A 114 18.417 7.956 13.428 1.00 0.30 O ATOM 504 CB GLU A 114 18.060 9.124 10.591 1.00 0.31 C ATOM 505 CG GLU A 114 17.400 9.992 9.512 1.00 0.32 C ATOM 506 CD GLU A 114 16.481 9.125 8.649 1.00 1.29 C ATOM 507 OE1 GLU A 114 16.665 7.919 8.649 1.00 1.69 O ATOM 508 OE2 GLU A 114 15.611 9.683 8.002 1.00 2.29 O ATOM 0 H GLU A 114 17.304 10.662 12.379 1.00 0.23 H new ATOM 0 HA GLU A 114 16.125 8.297 11.134 1.00 0.16 H new ATOM 0 HB2 GLU A 114 18.859 9.681 11.079 1.00 0.31 H new ATOM 0 HB3 GLU A 114 18.517 8.246 10.134 1.00 0.31 H new ATOM 0 HG2 GLU A 114 16.828 10.796 9.976 1.00 0.32 H new ATOM 0 HG3 GLU A 114 18.163 10.461 8.891 1.00 0.32 H new ATOM 515 N LYS A 115 17.319 6.368 12.341 1.00 0.05 N ATOM 516 CA LYS A 115 17.880 5.289 13.205 1.00 0.07 C ATOM 517 C LYS A 115 18.999 4.590 12.466 1.00 0.16 C ATOM 518 O LYS A 115 19.032 3.384 12.321 1.00 0.16 O ATOM 519 CB LYS A 115 16.807 4.287 13.600 1.00 0.13 C ATOM 520 CG LYS A 115 15.797 4.951 14.536 1.00 0.23 C ATOM 521 CD LYS A 115 14.722 3.936 14.929 1.00 0.62 C ATOM 522 CE LYS A 115 13.722 4.600 15.876 1.00 0.67 C ATOM 523 NZ LYS A 115 12.608 3.654 16.169 1.00 1.51 N ATOM 0 H LYS A 115 16.682 6.046 11.612 1.00 0.05 H new ATOM 0 HA LYS A 115 18.267 5.739 14.119 1.00 0.07 H new ATOM 0 HB2 LYS A 115 16.301 3.913 12.710 1.00 0.13 H new ATOM 0 HB3 LYS A 115 17.263 3.428 14.092 1.00 0.13 H new ATOM 0 HG2 LYS A 115 16.302 5.325 15.427 1.00 0.23 H new ATOM 0 HG3 LYS A 115 15.339 5.810 14.044 1.00 0.23 H new ATOM 0 HD2 LYS A 115 14.210 3.569 14.040 1.00 0.62 H new ATOM 0 HD3 LYS A 115 15.180 3.073 15.412 1.00 0.62 H new ATOM 0 HE2 LYS A 115 14.219 4.890 16.802 1.00 0.67 H new ATOM 0 HE3 LYS A 115 13.330 5.512 15.426 1.00 0.67 H new ATOM 0 HZ1 LYS A 115 11.929 4.107 16.813 1.00 1.51 H new ATOM 0 HZ2 LYS A 115 12.127 3.398 15.283 1.00 1.51 H new ATOM 0 HZ3 LYS A 115 12.990 2.796 16.616 1.00 1.51 H new ATOM 537 N LEU A 116 19.940 5.361 12.054 1.00 0.29 N ATOM 538 CA LEU A 116 21.138 4.837 11.366 1.00 0.43 C ATOM 539 C LEU A 116 22.207 4.844 12.483 1.00 0.31 C ATOM 540 O LEU A 116 22.262 5.747 13.294 1.00 0.48 O ATOM 541 CB LEU A 116 21.388 5.739 10.120 1.00 0.69 C ATOM 542 CG LEU A 116 22.771 6.325 10.122 1.00 2.59 C ATOM 543 CD1 LEU A 116 23.766 5.188 9.833 1.00 3.39 C ATOM 544 CD2 LEU A 116 22.878 7.445 9.042 1.00 3.77 C ATOM 0 H LEU A 116 19.933 6.375 12.168 1.00 0.29 H new ATOM 0 HA LEU A 116 21.094 3.831 10.949 1.00 0.43 H new ATOM 0 HB2 LEU A 116 21.243 5.153 9.212 1.00 0.69 H new ATOM 0 HB3 LEU A 116 20.653 6.543 10.101 1.00 0.69 H new ATOM 0 HG LEU A 116 22.996 6.776 11.089 1.00 2.59 H new ATOM 0 HD11 LEU A 116 24.781 5.585 9.828 1.00 3.39 H new ATOM 0 HD12 LEU A 116 23.679 4.423 10.605 1.00 3.39 H new ATOM 0 HD13 LEU A 116 23.544 4.749 8.861 1.00 3.39 H new ATOM 0 HD21 LEU A 116 23.884 7.864 9.051 1.00 3.77 H new ATOM 0 HD22 LEU A 116 22.669 7.023 8.059 1.00 3.77 H new ATOM 0 HD23 LEU A 116 22.156 8.231 9.261 1.00 3.77 H new ATOM 556 N THR A 117 22.998 3.800 12.576 1.00 0.28 N ATOM 557 CA THR A 117 23.997 3.701 13.697 1.00 0.13 C ATOM 558 C THR A 117 25.266 4.529 13.448 1.00 0.22 C ATOM 559 O THR A 117 25.581 4.893 12.341 1.00 0.25 O ATOM 560 CB THR A 117 24.393 2.234 13.884 1.00 0.09 C ATOM 561 OG1 THR A 117 24.787 1.689 12.633 1.00 0.18 O ATOM 562 CG2 THR A 117 23.205 1.445 14.438 1.00 0.30 C ATOM 0 H THR A 117 22.997 3.013 11.927 1.00 0.28 H new ATOM 0 HA THR A 117 23.518 4.103 14.590 1.00 0.13 H new ATOM 0 HB THR A 117 25.224 2.170 14.587 1.00 0.09 H new ATOM 0 HG1 THR A 117 25.042 0.750 12.751 1.00 0.18 H new ATOM 0 HG21 THR A 117 23.491 0.401 14.570 1.00 0.30 H new ATOM 0 HG22 THR A 117 22.907 1.864 15.399 1.00 0.30 H new ATOM 0 HG23 THR A 117 22.370 1.507 13.740 1.00 0.30 H new ATOM 570 N ASP A 118 25.997 4.819 14.502 1.00 0.30 N ATOM 571 CA ASP A 118 27.248 5.631 14.371 1.00 0.39 C ATOM 572 C ASP A 118 28.233 4.929 13.415 1.00 0.35 C ATOM 573 O ASP A 118 28.895 5.575 12.627 1.00 0.38 O ATOM 574 CB ASP A 118 27.898 5.800 15.750 1.00 0.47 C ATOM 575 CG ASP A 118 27.056 6.753 16.602 1.00 0.45 C ATOM 576 OD1 ASP A 118 26.320 7.539 16.028 1.00 1.60 O ATOM 577 OD2 ASP A 118 27.161 6.680 17.815 1.00 0.69 O ATOM 0 H ASP A 118 25.777 4.525 15.453 1.00 0.30 H new ATOM 0 HA ASP A 118 26.997 6.611 13.966 1.00 0.39 H new ATOM 0 HB2 ASP A 118 27.982 4.832 16.244 1.00 0.47 H new ATOM 0 HB3 ASP A 118 28.910 6.191 15.641 1.00 0.47 H new ATOM 582 N GLU A 119 28.368 3.621 13.487 1.00 0.29 N ATOM 583 CA GLU A 119 29.351 2.935 12.585 1.00 0.26 C ATOM 584 C GLU A 119 28.882 3.096 11.144 1.00 0.24 C ATOM 585 O GLU A 119 29.620 3.544 10.290 1.00 0.32 O ATOM 586 CB GLU A 119 29.461 1.452 12.945 1.00 0.24 C ATOM 587 CG GLU A 119 30.151 1.303 14.302 1.00 0.29 C ATOM 588 CD GLU A 119 29.218 1.802 15.407 1.00 0.96 C ATOM 589 OE1 GLU A 119 28.029 1.897 15.153 1.00 1.48 O ATOM 590 OE2 GLU A 119 29.708 2.080 16.489 1.00 1.75 O ATOM 0 H GLU A 119 27.850 3.010 14.119 1.00 0.29 H new ATOM 0 HA GLU A 119 30.337 3.384 12.706 1.00 0.26 H new ATOM 0 HB2 GLU A 119 28.469 1.001 12.979 1.00 0.24 H new ATOM 0 HB3 GLU A 119 30.026 0.922 12.178 1.00 0.24 H new ATOM 0 HG2 GLU A 119 30.413 0.259 14.476 1.00 0.29 H new ATOM 0 HG3 GLU A 119 31.081 1.871 14.313 1.00 0.29 H new ATOM 597 N GLU A 120 27.653 2.764 10.862 1.00 0.22 N ATOM 598 CA GLU A 120 27.148 2.938 9.475 1.00 0.23 C ATOM 599 C GLU A 120 27.455 4.378 9.046 1.00 0.25 C ATOM 600 O GLU A 120 27.923 4.619 7.952 1.00 0.32 O ATOM 601 CB GLU A 120 25.641 2.680 9.453 1.00 0.23 C ATOM 602 CG GLU A 120 25.370 1.173 9.400 1.00 0.24 C ATOM 603 CD GLU A 120 23.861 0.926 9.410 1.00 0.35 C ATOM 604 OE1 GLU A 120 23.130 1.860 9.694 1.00 0.68 O ATOM 605 OE2 GLU A 120 23.462 -0.194 9.137 1.00 0.62 O ATOM 0 H GLU A 120 26.982 2.382 11.528 1.00 0.22 H new ATOM 0 HA GLU A 120 27.626 2.238 8.790 1.00 0.23 H new ATOM 0 HB2 GLU A 120 25.177 3.111 10.340 1.00 0.23 H new ATOM 0 HB3 GLU A 120 25.192 3.170 8.589 1.00 0.23 H new ATOM 0 HG2 GLU A 120 25.814 0.744 8.501 1.00 0.24 H new ATOM 0 HG3 GLU A 120 25.836 0.679 10.252 1.00 0.24 H new ATOM 612 N VAL A 121 27.237 5.340 9.916 1.00 0.19 N ATOM 613 CA VAL A 121 27.570 6.748 9.548 1.00 0.19 C ATOM 614 C VAL A 121 29.063 6.808 9.243 1.00 0.20 C ATOM 615 O VAL A 121 29.482 7.382 8.258 1.00 0.23 O ATOM 616 CB VAL A 121 27.274 7.725 10.703 1.00 0.18 C ATOM 617 CG1 VAL A 121 27.823 9.111 10.341 1.00 0.44 C ATOM 618 CG2 VAL A 121 25.762 7.830 10.952 1.00 0.44 C ATOM 0 H VAL A 121 26.849 5.210 10.850 1.00 0.19 H new ATOM 0 HA VAL A 121 26.963 7.039 8.691 1.00 0.19 H new ATOM 0 HB VAL A 121 27.752 7.353 11.609 1.00 0.18 H new ATOM 0 HG11 VAL A 121 27.617 9.808 11.154 1.00 0.44 H new ATOM 0 HG12 VAL A 121 28.899 9.046 10.183 1.00 0.44 H new ATOM 0 HG13 VAL A 121 27.343 9.466 9.429 1.00 0.44 H new ATOM 0 HG21 VAL A 121 25.576 8.525 11.771 1.00 0.44 H new ATOM 0 HG22 VAL A 121 25.269 8.192 10.050 1.00 0.44 H new ATOM 0 HG23 VAL A 121 25.367 6.848 11.212 1.00 0.44 H new ATOM 628 N ASP A 122 29.873 6.223 10.078 1.00 0.18 N ATOM 629 CA ASP A 122 31.337 6.246 9.840 1.00 0.18 C ATOM 630 C ASP A 122 31.645 5.585 8.487 1.00 0.19 C ATOM 631 O ASP A 122 32.468 6.057 7.728 1.00 0.22 O ATOM 632 CB ASP A 122 32.061 5.488 10.960 1.00 0.21 C ATOM 633 CG ASP A 122 31.988 6.295 12.257 1.00 0.33 C ATOM 634 OD1 ASP A 122 31.740 7.486 12.177 1.00 1.29 O ATOM 635 OD2 ASP A 122 32.184 5.708 13.308 1.00 0.80 O ATOM 0 H ASP A 122 29.580 5.727 10.920 1.00 0.18 H new ATOM 0 HA ASP A 122 31.683 7.280 9.829 1.00 0.18 H new ATOM 0 HB2 ASP A 122 31.605 4.508 11.103 1.00 0.21 H new ATOM 0 HB3 ASP A 122 33.102 5.318 10.684 1.00 0.21 H new ATOM 640 N GLU A 123 30.962 4.511 8.164 1.00 0.18 N ATOM 641 CA GLU A 123 31.184 3.842 6.845 1.00 0.19 C ATOM 642 C GLU A 123 30.736 4.815 5.741 1.00 0.17 C ATOM 643 O GLU A 123 31.397 4.958 4.731 1.00 0.18 O ATOM 644 CB GLU A 123 30.346 2.546 6.777 1.00 0.20 C ATOM 645 CG GLU A 123 31.156 1.359 7.320 1.00 1.72 C ATOM 646 CD GLU A 123 32.284 1.023 6.341 1.00 2.29 C ATOM 647 OE1 GLU A 123 32.180 1.416 5.191 1.00 3.19 O ATOM 648 OE2 GLU A 123 33.232 0.379 6.759 1.00 2.51 O ATOM 0 H GLU A 123 30.260 4.070 8.759 1.00 0.18 H new ATOM 0 HA GLU A 123 32.235 3.584 6.716 1.00 0.19 H new ATOM 0 HB2 GLU A 123 29.431 2.666 7.356 1.00 0.20 H new ATOM 0 HB3 GLU A 123 30.048 2.351 5.747 1.00 0.20 H new ATOM 0 HG2 GLU A 123 31.570 1.604 8.298 1.00 1.72 H new ATOM 0 HG3 GLU A 123 30.507 0.494 7.456 1.00 1.72 H new ATOM 655 N MET A 124 29.639 5.503 5.929 1.00 0.14 N ATOM 656 CA MET A 124 29.188 6.478 4.890 1.00 0.12 C ATOM 657 C MET A 124 30.176 7.639 4.834 1.00 0.09 C ATOM 658 O MET A 124 30.377 8.252 3.805 1.00 0.09 O ATOM 659 CB MET A 124 27.793 6.993 5.224 1.00 0.11 C ATOM 660 CG MET A 124 26.798 5.831 5.216 1.00 0.17 C ATOM 661 SD MET A 124 25.250 6.359 5.991 1.00 1.63 S ATOM 662 CE MET A 124 24.352 4.803 5.778 1.00 1.81 C ATOM 0 H MET A 124 29.039 5.433 6.751 1.00 0.14 H new ATOM 0 HA MET A 124 29.150 5.984 3.919 1.00 0.12 H new ATOM 0 HB2 MET A 124 27.797 7.474 6.202 1.00 0.11 H new ATOM 0 HB3 MET A 124 27.490 7.748 4.499 1.00 0.11 H new ATOM 0 HG2 MET A 124 26.612 5.504 4.193 1.00 0.17 H new ATOM 0 HG3 MET A 124 27.214 4.978 5.753 1.00 0.17 H new ATOM 0 HE1 MET A 124 23.349 4.902 6.194 1.00 1.81 H new ATOM 0 HE2 MET A 124 24.283 4.565 4.717 1.00 1.81 H new ATOM 0 HE3 MET A 124 24.882 4.003 6.295 1.00 1.81 H new ATOM 672 N ILE A 125 30.803 7.937 5.938 1.00 0.09 N ATOM 673 CA ILE A 125 31.786 9.050 5.948 1.00 0.07 C ATOM 674 C ILE A 125 33.091 8.621 5.261 1.00 0.08 C ATOM 675 O ILE A 125 33.681 9.376 4.514 1.00 0.08 O ATOM 676 CB ILE A 125 32.064 9.486 7.396 1.00 0.07 C ATOM 677 CG1 ILE A 125 30.857 10.281 7.913 1.00 0.06 C ATOM 678 CG2 ILE A 125 33.331 10.361 7.457 1.00 0.09 C ATOM 679 CD1 ILE A 125 30.991 10.512 9.418 1.00 0.07 C ATOM 0 H ILE A 125 30.676 7.458 6.830 1.00 0.09 H new ATOM 0 HA ILE A 125 31.369 9.893 5.396 1.00 0.07 H new ATOM 0 HB ILE A 125 32.223 8.605 8.017 1.00 0.07 H new ATOM 0 HG12 ILE A 125 30.791 11.237 7.394 1.00 0.06 H new ATOM 0 HG13 ILE A 125 29.936 9.739 7.700 1.00 0.06 H new ATOM 0 HG21 ILE A 125 33.516 10.662 8.488 1.00 0.09 H new ATOM 0 HG22 ILE A 125 34.184 9.792 7.087 1.00 0.09 H new ATOM 0 HG23 ILE A 125 33.191 11.248 6.839 1.00 0.09 H new ATOM 0 HD11 ILE A 125 30.131 11.077 9.777 1.00 0.07 H new ATOM 0 HD12 ILE A 125 31.034 9.551 9.931 1.00 0.07 H new ATOM 0 HD13 ILE A 125 31.903 11.073 9.620 1.00 0.07 H new ATOM 691 N ARG A 126 33.560 7.432 5.521 1.00 0.13 N ATOM 692 CA ARG A 126 34.841 6.994 4.891 1.00 0.15 C ATOM 693 C ARG A 126 34.667 6.935 3.376 1.00 0.10 C ATOM 694 O ARG A 126 35.583 7.242 2.639 1.00 0.09 O ATOM 695 CB ARG A 126 35.245 5.610 5.429 1.00 0.22 C ATOM 696 CG ARG A 126 35.959 5.759 6.779 1.00 0.47 C ATOM 697 CD ARG A 126 36.348 4.376 7.306 1.00 0.81 C ATOM 698 NE ARG A 126 35.136 3.688 7.832 1.00 1.67 N ATOM 699 CZ ARG A 126 35.158 2.402 8.054 1.00 2.87 C ATOM 700 NH1 ARG A 126 36.242 1.715 7.813 1.00 4.42 N ATOM 701 NH2 ARG A 126 34.096 1.803 8.518 1.00 3.16 N ATOM 0 H ARG A 126 33.118 6.749 6.136 1.00 0.13 H new ATOM 0 HA ARG A 126 35.627 7.708 5.136 1.00 0.15 H new ATOM 0 HB2 ARG A 126 34.361 4.983 5.543 1.00 0.22 H new ATOM 0 HB3 ARG A 126 35.900 5.110 4.715 1.00 0.22 H new ATOM 0 HG2 ARG A 126 36.848 6.380 6.666 1.00 0.47 H new ATOM 0 HG3 ARG A 126 35.307 6.262 7.493 1.00 0.47 H new ATOM 0 HD2 ARG A 126 36.798 3.784 6.509 1.00 0.81 H new ATOM 0 HD3 ARG A 126 37.096 4.472 8.093 1.00 0.81 H new ATOM 0 HE ARG A 126 34.288 4.223 8.019 1.00 1.67 H new ATOM 0 HH11 ARG A 126 37.073 2.183 7.451 1.00 4.42 H new ATOM 0 HH12 ARG A 126 36.258 0.710 7.987 1.00 4.42 H new ATOM 0 HH21 ARG A 126 33.249 2.340 8.707 1.00 3.16 H new ATOM 0 HH22 ARG A 126 34.112 0.798 8.692 1.00 3.16 H new ATOM 715 N GLU A 127 33.519 6.543 2.880 1.00 0.11 N ATOM 716 CA GLU A 127 33.340 6.472 1.406 1.00 0.09 C ATOM 717 C GLU A 127 33.119 7.906 0.872 1.00 0.09 C ATOM 718 O GLU A 127 33.404 8.195 -0.273 1.00 0.12 O ATOM 719 CB GLU A 127 32.128 5.580 1.058 1.00 0.16 C ATOM 720 CG GLU A 127 32.549 4.108 1.072 1.00 0.26 C ATOM 721 CD GLU A 127 31.351 3.230 0.705 1.00 0.81 C ATOM 722 OE1 GLU A 127 30.245 3.745 0.692 1.00 1.95 O ATOM 723 OE2 GLU A 127 31.560 2.057 0.442 1.00 0.98 O ATOM 0 H GLU A 127 32.706 6.272 3.432 1.00 0.11 H new ATOM 0 HA GLU A 127 34.226 6.036 0.944 1.00 0.09 H new ATOM 0 HB2 GLU A 127 31.325 5.745 1.776 1.00 0.16 H new ATOM 0 HB3 GLU A 127 31.738 5.847 0.076 1.00 0.16 H new ATOM 0 HG2 GLU A 127 33.363 3.945 0.365 1.00 0.26 H new ATOM 0 HG3 GLU A 127 32.924 3.836 2.058 1.00 0.26 H new ATOM 730 N ALA A 128 32.681 8.820 1.706 1.00 0.08 N ATOM 731 CA ALA A 128 32.516 10.229 1.286 1.00 0.11 C ATOM 732 C ALA A 128 33.847 10.935 1.559 1.00 0.11 C ATOM 733 O ALA A 128 34.566 10.531 2.452 1.00 0.09 O ATOM 734 CB ALA A 128 31.431 10.881 2.188 1.00 0.11 C ATOM 0 H ALA A 128 32.429 8.635 2.677 1.00 0.08 H new ATOM 0 HA ALA A 128 32.231 10.301 0.236 1.00 0.11 H new ATOM 0 HB1 ALA A 128 31.292 11.922 1.896 1.00 0.11 H new ATOM 0 HB2 ALA A 128 30.490 10.343 2.072 1.00 0.11 H new ATOM 0 HB3 ALA A 128 31.749 10.836 3.230 1.00 0.11 H new ATOM 740 N ASP A 129 34.204 11.967 0.858 1.00 0.15 N ATOM 741 CA ASP A 129 35.491 12.651 1.150 1.00 0.20 C ATOM 742 C ASP A 129 35.181 13.697 2.198 1.00 0.20 C ATOM 743 O ASP A 129 34.400 14.606 1.998 1.00 0.24 O ATOM 744 CB ASP A 129 36.044 13.295 -0.124 1.00 0.28 C ATOM 745 CG ASP A 129 34.884 13.808 -0.979 1.00 1.08 C ATOM 746 OD1 ASP A 129 33.945 14.340 -0.410 1.00 1.71 O ATOM 747 OD2 ASP A 129 34.953 13.661 -2.188 1.00 1.93 O ATOM 0 H ASP A 129 33.661 12.369 0.094 1.00 0.15 H new ATOM 0 HA ASP A 129 36.249 11.955 1.509 1.00 0.20 H new ATOM 0 HB2 ASP A 129 36.713 14.117 0.132 1.00 0.28 H new ATOM 0 HB3 ASP A 129 36.631 12.569 -0.686 1.00 0.28 H new ATOM 752 N ILE A 130 35.758 13.499 3.351 1.00 0.18 N ATOM 753 CA ILE A 130 35.476 14.400 4.491 1.00 0.19 C ATOM 754 C ILE A 130 36.736 14.807 5.295 1.00 0.30 C ATOM 755 O ILE A 130 37.231 15.906 5.141 1.00 0.45 O ATOM 756 CB ILE A 130 34.401 13.707 5.360 1.00 0.09 C ATOM 757 CG1 ILE A 130 33.213 13.359 4.437 1.00 0.10 C ATOM 758 CG2 ILE A 130 33.985 14.661 6.481 1.00 0.06 C ATOM 759 CD1 ILE A 130 31.971 12.905 5.228 1.00 0.13 C ATOM 0 H ILE A 130 36.416 12.745 3.548 1.00 0.18 H new ATOM 0 HA ILE A 130 35.105 15.354 4.117 1.00 0.19 H new ATOM 0 HB ILE A 130 34.775 12.793 5.821 1.00 0.09 H new ATOM 0 HG12 ILE A 130 32.958 14.230 3.833 1.00 0.10 H new ATOM 0 HG13 ILE A 130 33.511 12.569 3.748 1.00 0.10 H new ATOM 0 HG21 ILE A 130 33.227 14.184 7.102 1.00 0.06 H new ATOM 0 HG22 ILE A 130 34.854 14.905 7.092 1.00 0.06 H new ATOM 0 HG23 ILE A 130 33.578 15.575 6.049 1.00 0.06 H new ATOM 0 HD11 ILE A 130 31.163 12.672 4.534 1.00 0.13 H new ATOM 0 HD12 ILE A 130 32.216 12.018 5.812 1.00 0.13 H new ATOM 0 HD13 ILE A 130 31.654 13.704 5.898 1.00 0.13 H new ATOM 771 N ASP A 131 37.264 13.960 6.142 1.00 0.31 N ATOM 772 CA ASP A 131 38.474 14.374 6.904 1.00 0.41 C ATOM 773 C ASP A 131 39.621 14.198 5.928 1.00 0.65 C ATOM 774 O ASP A 131 39.967 13.119 5.491 1.00 0.73 O ATOM 775 CB ASP A 131 38.759 13.544 8.161 1.00 0.32 C ATOM 776 CG ASP A 131 39.557 14.384 9.166 1.00 0.39 C ATOM 777 OD1 ASP A 131 40.218 15.315 8.738 1.00 1.15 O ATOM 778 OD2 ASP A 131 39.490 14.080 10.346 1.00 1.08 O ATOM 0 H ASP A 131 36.917 13.020 6.334 1.00 0.31 H new ATOM 0 HA ASP A 131 38.333 15.391 7.269 1.00 0.41 H new ATOM 0 HB2 ASP A 131 37.822 13.214 8.611 1.00 0.32 H new ATOM 0 HB3 ASP A 131 39.319 12.647 7.897 1.00 0.32 H new ATOM 783 N GLY A 132 40.139 15.283 5.576 1.00 0.76 N ATOM 784 CA GLY A 132 41.237 15.382 4.586 1.00 1.00 C ATOM 785 C GLY A 132 40.979 16.627 3.738 1.00 0.97 C ATOM 786 O GLY A 132 41.781 17.021 2.914 1.00 1.15 O ATOM 0 H GLY A 132 39.842 16.186 5.946 1.00 0.76 H new ATOM 0 HA2 GLY A 132 42.201 15.454 5.089 1.00 1.00 H new ATOM 0 HA3 GLY A 132 41.270 14.491 3.959 1.00 1.00 H new ATOM 790 N ASP A 133 39.820 17.227 3.925 1.00 0.75 N ATOM 791 CA ASP A 133 39.402 18.430 3.148 1.00 0.73 C ATOM 792 C ASP A 133 38.658 19.458 4.042 1.00 0.44 C ATOM 793 O ASP A 133 38.815 20.650 3.864 1.00 0.36 O ATOM 794 CB ASP A 133 38.455 17.955 2.043 1.00 0.86 C ATOM 795 CG ASP A 133 37.118 17.516 2.648 1.00 1.64 C ATOM 796 OD1 ASP A 133 36.353 18.383 3.036 1.00 2.49 O ATOM 797 OD2 ASP A 133 36.883 16.320 2.712 1.00 2.01 O ATOM 0 H ASP A 133 39.130 16.916 4.609 1.00 0.75 H new ATOM 0 HA ASP A 133 40.286 18.921 2.743 1.00 0.73 H new ATOM 0 HB2 ASP A 133 38.291 18.757 1.324 1.00 0.86 H new ATOM 0 HB3 ASP A 133 38.906 17.126 1.498 1.00 0.86 H new ATOM 802 N GLY A 134 37.919 19.021 5.046 1.00 0.31 N ATOM 803 CA GLY A 134 37.257 19.998 5.991 1.00 0.06 C ATOM 804 C GLY A 134 35.743 20.158 5.749 1.00 0.07 C ATOM 805 O GLY A 134 34.976 20.020 6.682 1.00 0.14 O ATOM 0 H GLY A 134 37.746 18.037 5.252 1.00 0.31 H new ATOM 0 HA2 GLY A 134 37.420 19.666 7.016 1.00 0.06 H new ATOM 0 HA3 GLY A 134 37.738 20.971 5.890 1.00 0.06 H new ATOM 809 N GLN A 135 35.289 20.486 4.558 1.00 0.08 N ATOM 810 CA GLN A 135 33.806 20.695 4.350 1.00 0.14 C ATOM 811 C GLN A 135 33.221 19.671 3.365 1.00 0.15 C ATOM 812 O GLN A 135 33.842 19.324 2.380 1.00 0.19 O ATOM 813 CB GLN A 135 33.578 22.103 3.795 1.00 0.20 C ATOM 814 CG GLN A 135 34.286 23.132 4.687 1.00 0.36 C ATOM 815 CD GLN A 135 33.697 24.523 4.434 1.00 0.49 C ATOM 816 OE1 GLN A 135 33.579 24.949 3.303 1.00 0.61 O ATOM 817 NE2 GLN A 135 33.317 25.250 5.449 1.00 1.71 N ATOM 0 H GLN A 135 35.868 20.618 3.729 1.00 0.08 H new ATOM 0 HA GLN A 135 33.306 20.567 5.310 1.00 0.14 H new ATOM 0 HB2 GLN A 135 33.958 22.168 2.776 1.00 0.20 H new ATOM 0 HB3 GLN A 135 32.510 22.319 3.751 1.00 0.20 H new ATOM 0 HG2 GLN A 135 34.168 22.861 5.736 1.00 0.36 H new ATOM 0 HG3 GLN A 135 35.356 23.135 4.477 1.00 0.36 H new ATOM 0 HE21 GLN A 135 33.416 24.891 6.399 1.00 1.71 H new ATOM 0 HE22 GLN A 135 32.921 26.177 5.293 1.00 1.71 H new ATOM 826 N VAL A 136 32.031 19.185 3.633 1.00 0.20 N ATOM 827 CA VAL A 136 31.392 18.172 2.721 1.00 0.21 C ATOM 828 C VAL A 136 30.124 18.751 2.103 1.00 0.30 C ATOM 829 O VAL A 136 29.381 19.466 2.745 1.00 0.35 O ATOM 830 CB VAL A 136 31.013 16.909 3.515 1.00 0.14 C ATOM 831 CG1 VAL A 136 30.903 15.696 2.578 1.00 0.12 C ATOM 832 CG2 VAL A 136 32.074 16.627 4.576 1.00 0.09 C ATOM 0 H VAL A 136 31.471 19.445 4.445 1.00 0.20 H new ATOM 0 HA VAL A 136 32.106 17.918 1.938 1.00 0.21 H new ATOM 0 HB VAL A 136 30.048 17.079 3.993 1.00 0.14 H new ATOM 0 HG11 VAL A 136 30.634 14.812 3.157 1.00 0.12 H new ATOM 0 HG12 VAL A 136 30.136 15.885 1.827 1.00 0.12 H new ATOM 0 HG13 VAL A 136 31.861 15.529 2.085 1.00 0.12 H new ATOM 0 HG21 VAL A 136 31.801 15.732 5.135 1.00 0.09 H new ATOM 0 HG22 VAL A 136 33.039 16.473 4.093 1.00 0.09 H new ATOM 0 HG23 VAL A 136 32.141 17.475 5.258 1.00 0.09 H new ATOM 842 N ASN A 137 29.834 18.398 0.883 1.00 0.35 N ATOM 843 CA ASN A 137 28.592 18.867 0.267 1.00 0.46 C ATOM 844 C ASN A 137 27.464 17.961 0.757 1.00 0.46 C ATOM 845 O ASN A 137 27.391 16.797 0.414 1.00 0.77 O ATOM 846 CB ASN A 137 28.707 18.790 -1.244 1.00 0.55 C ATOM 847 CG ASN A 137 29.455 17.517 -1.640 1.00 1.43 C ATOM 848 OD1 ASN A 137 30.603 17.570 -2.036 1.00 1.43 O ATOM 849 ND2 ASN A 137 28.849 16.365 -1.549 1.00 2.45 N ATOM 0 H ASN A 137 30.415 17.802 0.294 1.00 0.35 H new ATOM 0 HA ASN A 137 28.392 19.903 0.540 1.00 0.46 H new ATOM 0 HB2 ASN A 137 27.714 18.795 -1.695 1.00 0.55 H new ATOM 0 HB3 ASN A 137 29.234 19.666 -1.623 1.00 0.55 H new ATOM 0 HD21 ASN A 137 29.339 15.509 -1.810 1.00 2.45 H new ATOM 0 HD22 ASN A 137 27.886 16.320 -1.217 1.00 2.45 H new ATOM 856 N TYR A 138 26.642 18.463 1.611 1.00 0.42 N ATOM 857 CA TYR A 138 25.564 17.637 2.216 1.00 0.38 C ATOM 858 C TYR A 138 24.615 17.065 1.162 1.00 0.37 C ATOM 859 O TYR A 138 23.915 16.109 1.419 1.00 0.31 O ATOM 860 CB TYR A 138 24.772 18.493 3.215 1.00 0.43 C ATOM 861 CG TYR A 138 24.159 19.678 2.504 1.00 0.33 C ATOM 862 CD1 TYR A 138 22.965 19.522 1.800 1.00 1.03 C ATOM 863 CD2 TYR A 138 24.788 20.926 2.538 1.00 0.99 C ATOM 864 CE1 TYR A 138 22.392 20.605 1.133 1.00 0.86 C ATOM 865 CE2 TYR A 138 24.223 22.012 1.869 1.00 1.16 C ATOM 866 CZ TYR A 138 23.021 21.855 1.165 1.00 0.40 C ATOM 867 OH TYR A 138 22.462 22.930 0.502 1.00 0.53 O ATOM 0 H TYR A 138 26.665 19.432 1.928 1.00 0.42 H new ATOM 0 HA TYR A 138 26.033 16.794 2.724 1.00 0.38 H new ATOM 0 HB2 TYR A 138 23.990 17.893 3.681 1.00 0.43 H new ATOM 0 HB3 TYR A 138 25.429 18.837 4.014 1.00 0.43 H new ATOM 0 HD1 TYR A 138 22.481 18.557 1.771 1.00 1.03 H new ATOM 0 HD2 TYR A 138 25.712 21.050 3.083 1.00 0.99 H new ATOM 0 HE1 TYR A 138 21.465 20.479 0.593 1.00 0.86 H new ATOM 0 HE2 TYR A 138 24.712 22.975 1.893 1.00 1.16 H new ATOM 0 HH TYR A 138 23.026 23.721 0.628 1.00 0.53 H new ATOM 877 N GLU A 139 24.551 17.633 -0.003 1.00 0.47 N ATOM 878 CA GLU A 139 23.600 17.103 -1.012 1.00 0.48 C ATOM 879 C GLU A 139 23.878 15.618 -1.318 1.00 0.39 C ATOM 880 O GLU A 139 22.958 14.830 -1.405 1.00 0.35 O ATOM 881 CB GLU A 139 23.697 17.945 -2.296 1.00 0.52 C ATOM 882 CG GLU A 139 22.380 17.868 -3.066 1.00 1.36 C ATOM 883 CD GLU A 139 22.474 18.722 -4.333 1.00 1.39 C ATOM 884 OE1 GLU A 139 23.418 19.488 -4.440 1.00 0.77 O ATOM 885 OE2 GLU A 139 21.599 18.597 -5.174 1.00 2.90 O ATOM 0 H GLU A 139 25.109 18.433 -0.300 1.00 0.47 H new ATOM 0 HA GLU A 139 22.590 17.170 -0.608 1.00 0.48 H new ATOM 0 HB2 GLU A 139 23.922 18.982 -2.046 1.00 0.52 H new ATOM 0 HB3 GLU A 139 24.515 17.582 -2.919 1.00 0.52 H new ATOM 0 HG2 GLU A 139 22.161 16.833 -3.329 1.00 1.36 H new ATOM 0 HG3 GLU A 139 21.560 18.218 -2.439 1.00 1.36 H new ATOM 892 N GLU A 140 25.114 15.212 -1.490 1.00 0.40 N ATOM 893 CA GLU A 140 25.395 13.773 -1.797 1.00 0.34 C ATOM 894 C GLU A 140 24.941 12.893 -0.628 1.00 0.33 C ATOM 895 O GLU A 140 24.418 11.814 -0.822 1.00 0.31 O ATOM 896 CB GLU A 140 26.896 13.586 -2.024 1.00 0.37 C ATOM 897 CG GLU A 140 27.301 14.260 -3.336 1.00 1.00 C ATOM 898 CD GLU A 140 26.724 13.473 -4.514 1.00 1.49 C ATOM 899 OE1 GLU A 140 26.389 12.315 -4.320 1.00 2.77 O ATOM 900 OE2 GLU A 140 26.624 14.041 -5.589 1.00 1.46 O ATOM 0 H GLU A 140 25.937 15.812 -1.431 1.00 0.40 H new ATOM 0 HA GLU A 140 24.850 13.484 -2.695 1.00 0.34 H new ATOM 0 HB2 GLU A 140 27.457 14.016 -1.194 1.00 0.37 H new ATOM 0 HB3 GLU A 140 27.140 12.524 -2.058 1.00 0.37 H new ATOM 0 HG2 GLU A 140 26.936 15.287 -3.357 1.00 1.00 H new ATOM 0 HG3 GLU A 140 28.387 14.306 -3.413 1.00 1.00 H new ATOM 907 N PHE A 141 25.124 13.347 0.586 1.00 0.36 N ATOM 908 CA PHE A 141 24.684 12.526 1.756 1.00 0.36 C ATOM 909 C PHE A 141 23.147 12.475 1.754 1.00 0.36 C ATOM 910 O PHE A 141 22.552 11.486 2.129 1.00 0.38 O ATOM 911 CB PHE A 141 25.231 13.140 3.073 1.00 0.37 C ATOM 912 CG PHE A 141 26.341 12.274 3.661 1.00 0.28 C ATOM 913 CD1 PHE A 141 26.014 11.137 4.415 1.00 0.35 C ATOM 914 CD2 PHE A 141 27.692 12.616 3.470 1.00 0.13 C ATOM 915 CE1 PHE A 141 27.032 10.352 4.980 1.00 0.27 C ATOM 916 CE2 PHE A 141 28.702 11.819 4.035 1.00 0.04 C ATOM 917 CZ PHE A 141 28.368 10.699 4.786 1.00 0.12 C ATOM 0 H PHE A 141 25.555 14.242 0.817 1.00 0.36 H new ATOM 0 HA PHE A 141 25.077 11.512 1.684 1.00 0.36 H new ATOM 0 HB2 PHE A 141 25.611 14.143 2.880 1.00 0.37 H new ATOM 0 HB3 PHE A 141 24.421 13.240 3.796 1.00 0.37 H new ATOM 0 HD1 PHE A 141 24.979 10.865 4.561 1.00 0.35 H new ATOM 0 HD2 PHE A 141 27.952 13.489 2.890 1.00 0.13 H new ATOM 0 HE1 PHE A 141 26.780 9.480 5.565 1.00 0.27 H new ATOM 0 HE2 PHE A 141 29.740 12.078 3.885 1.00 0.04 H new ATOM 0 HZ PHE A 141 29.148 10.093 5.222 1.00 0.12 H new ATOM 927 N VAL A 142 22.504 13.527 1.318 1.00 0.35 N ATOM 928 CA VAL A 142 21.012 13.532 1.279 1.00 0.35 C ATOM 929 C VAL A 142 20.522 12.548 0.212 1.00 0.34 C ATOM 930 O VAL A 142 19.589 11.797 0.410 1.00 0.35 O ATOM 931 CB VAL A 142 20.517 14.939 0.910 1.00 0.36 C ATOM 932 CG1 VAL A 142 19.020 14.908 0.561 1.00 0.40 C ATOM 933 CG2 VAL A 142 20.723 15.857 2.102 1.00 0.31 C ATOM 0 H VAL A 142 22.948 14.383 0.987 1.00 0.35 H new ATOM 0 HA VAL A 142 20.628 13.242 2.257 1.00 0.35 H new ATOM 0 HB VAL A 142 21.076 15.298 0.046 1.00 0.36 H new ATOM 0 HG11 VAL A 142 18.686 15.913 0.302 1.00 0.40 H new ATOM 0 HG12 VAL A 142 18.858 14.242 -0.286 1.00 0.40 H new ATOM 0 HG13 VAL A 142 18.454 14.547 1.420 1.00 0.40 H new ATOM 0 HG21 VAL A 142 20.376 16.860 1.853 1.00 0.31 H new ATOM 0 HG22 VAL A 142 20.159 15.479 2.954 1.00 0.31 H new ATOM 0 HG23 VAL A 142 21.783 15.893 2.355 1.00 0.31 H new ATOM 943 N GLN A 143 21.156 12.578 -0.930 1.00 0.31 N ATOM 944 CA GLN A 143 20.761 11.685 -2.052 1.00 0.27 C ATOM 945 C GLN A 143 20.933 10.218 -1.655 1.00 0.30 C ATOM 946 O GLN A 143 20.126 9.375 -1.994 1.00 0.31 O ATOM 947 CB GLN A 143 21.666 11.976 -3.254 1.00 0.25 C ATOM 948 CG GLN A 143 21.323 13.352 -3.828 1.00 0.22 C ATOM 949 CD GLN A 143 22.231 13.655 -5.024 1.00 0.40 C ATOM 950 OE1 GLN A 143 22.094 13.057 -6.073 1.00 0.82 O ATOM 951 NE2 GLN A 143 23.156 14.569 -4.910 1.00 1.57 N ATOM 0 H GLN A 143 21.943 13.194 -1.133 1.00 0.31 H new ATOM 0 HA GLN A 143 19.715 11.867 -2.300 1.00 0.27 H new ATOM 0 HB2 GLN A 143 22.713 11.947 -2.951 1.00 0.25 H new ATOM 0 HB3 GLN A 143 21.534 11.209 -4.017 1.00 0.25 H new ATOM 0 HG2 GLN A 143 20.278 13.377 -4.137 1.00 0.22 H new ATOM 0 HG3 GLN A 143 21.447 14.117 -3.062 1.00 0.22 H new ATOM 0 HE21 GLN A 143 23.271 15.071 -4.030 1.00 1.57 H new ATOM 0 HE22 GLN A 143 23.764 14.781 -5.701 1.00 1.57 H new ATOM 960 N MET A 144 21.993 9.899 -0.959 1.00 0.32 N ATOM 961 CA MET A 144 22.229 8.479 -0.568 1.00 0.34 C ATOM 962 C MET A 144 21.180 8.046 0.464 1.00 0.34 C ATOM 963 O MET A 144 20.706 6.926 0.442 1.00 0.38 O ATOM 964 CB MET A 144 23.645 8.319 0.016 1.00 0.33 C ATOM 965 CG MET A 144 24.666 8.135 -1.116 1.00 0.35 C ATOM 966 SD MET A 144 26.299 7.804 -0.407 1.00 0.27 S ATOM 967 CE MET A 144 26.502 9.380 0.460 1.00 0.79 C ATOM 0 H MET A 144 22.704 10.560 -0.645 1.00 0.32 H new ATOM 0 HA MET A 144 22.142 7.846 -1.451 1.00 0.34 H new ATOM 0 HB2 MET A 144 23.903 9.196 0.610 1.00 0.33 H new ATOM 0 HB3 MET A 144 23.675 7.460 0.686 1.00 0.33 H new ATOM 0 HG2 MET A 144 24.364 7.311 -1.762 1.00 0.35 H new ATOM 0 HG3 MET A 144 24.702 9.030 -1.737 1.00 0.35 H new ATOM 0 HE1 MET A 144 27.559 9.547 0.669 1.00 0.79 H new ATOM 0 HE2 MET A 144 26.124 10.190 -0.164 1.00 0.79 H new ATOM 0 HE3 MET A 144 25.946 9.354 1.397 1.00 0.79 H new ATOM 977 N MET A 145 20.816 8.909 1.370 1.00 0.31 N ATOM 978 CA MET A 145 19.809 8.518 2.397 1.00 0.31 C ATOM 979 C MET A 145 18.430 8.369 1.755 1.00 0.35 C ATOM 980 O MET A 145 17.624 7.576 2.199 1.00 0.36 O ATOM 981 CB MET A 145 19.759 9.571 3.523 1.00 0.29 C ATOM 982 CG MET A 145 21.079 9.568 4.333 1.00 0.26 C ATOM 983 SD MET A 145 20.713 9.771 6.094 1.00 0.24 S ATOM 984 CE MET A 145 20.363 11.544 6.032 1.00 0.19 C ATOM 0 H MET A 145 21.169 9.863 1.445 1.00 0.31 H new ATOM 0 HA MET A 145 20.102 7.560 2.826 1.00 0.31 H new ATOM 0 HB2 MET A 145 19.591 10.560 3.096 1.00 0.29 H new ATOM 0 HB3 MET A 145 18.919 9.363 4.186 1.00 0.29 H new ATOM 0 HG2 MET A 145 21.616 8.634 4.168 1.00 0.26 H new ATOM 0 HG3 MET A 145 21.729 10.374 3.991 1.00 0.26 H new ATOM 0 HE1 MET A 145 19.937 11.864 6.983 1.00 0.19 H new ATOM 0 HE2 MET A 145 21.287 12.091 5.845 1.00 0.19 H new ATOM 0 HE3 MET A 145 19.653 11.747 5.230 1.00 0.19 H new ATOM 994 N THR A 146 18.134 9.117 0.724 1.00 0.40 N ATOM 995 CA THR A 146 16.798 8.992 0.093 1.00 0.46 C ATOM 996 C THR A 146 16.719 7.666 -0.674 1.00 0.56 C ATOM 997 O THR A 146 15.751 6.937 -0.599 1.00 0.82 O ATOM 998 CB THR A 146 16.601 10.198 -0.848 1.00 0.40 C ATOM 999 OG1 THR A 146 17.823 10.915 -0.937 1.00 0.52 O ATOM 1000 CG2 THR A 146 15.516 11.133 -0.305 1.00 0.42 C ATOM 0 H THR A 146 18.758 9.802 0.298 1.00 0.40 H new ATOM 0 HA THR A 146 16.007 8.990 0.843 1.00 0.46 H new ATOM 0 HB THR A 146 16.296 9.835 -1.830 1.00 0.40 H new ATOM 0 HG1 THR A 146 17.977 11.404 -0.102 1.00 0.52 H new ATOM 0 HG21 THR A 146 15.391 11.978 -0.982 1.00 0.42 H new ATOM 0 HG22 THR A 146 14.574 10.590 -0.225 1.00 0.42 H new ATOM 0 HG23 THR A 146 15.809 11.498 0.680 1.00 0.42 H new ATOM 1008 N ALA A 147 17.744 7.372 -1.406 1.00 0.46 N ATOM 1009 CA ALA A 147 17.793 6.115 -2.203 1.00 0.53 C ATOM 1010 C ALA A 147 17.678 4.900 -1.299 1.00 0.74 C ATOM 1011 O ALA A 147 17.104 3.887 -1.646 1.00 1.28 O ATOM 1012 CB ALA A 147 19.137 6.056 -2.934 1.00 1.25 C ATOM 0 H ALA A 147 18.573 7.960 -1.492 1.00 0.46 H new ATOM 0 HA ALA A 147 16.962 6.109 -2.908 1.00 0.53 H new ATOM 0 HB1 ALA A 147 19.191 5.141 -3.524 1.00 1.25 H new ATOM 0 HB2 ALA A 147 19.231 6.919 -3.594 1.00 1.25 H new ATOM 0 HB3 ALA A 147 19.948 6.067 -2.206 1.00 1.25 H new ATOM 1018 N LYS A 148 18.234 5.013 -0.139 1.00 0.73 N ATOM 1019 CA LYS A 148 18.198 3.890 0.843 1.00 1.42 C ATOM 1020 C LYS A 148 18.266 4.454 2.264 1.00 1.99 C ATOM 1021 CB LYS A 148 19.393 2.964 0.606 1.00 1.41 C ATOM 1022 CG LYS A 148 19.208 2.207 -0.713 1.00 1.57 C ATOM 1023 CD LYS A 148 20.246 1.085 -0.811 1.00 0.54 C ATOM 1024 CE LYS A 148 21.660 1.671 -0.750 1.00 1.53 C ATOM 1025 NZ LYS A 148 21.721 2.925 -1.554 1.00 2.26 N ATOM 0 H LYS A 148 18.723 5.847 0.185 1.00 0.73 H new ATOM 0 HA LYS A 148 17.273 3.328 0.717 1.00 1.42 H new ATOM 0 HB2 LYS A 148 20.315 3.545 0.577 1.00 1.41 H new ATOM 0 HB3 LYS A 148 19.487 2.258 1.431 1.00 1.41 H new ATOM 0 HG2 LYS A 148 18.202 1.791 -0.767 1.00 1.57 H new ATOM 0 HG3 LYS A 148 19.316 2.891 -1.555 1.00 1.57 H new ATOM 0 HD2 LYS A 148 20.103 0.374 0.003 1.00 0.54 H new ATOM 0 HD3 LYS A 148 20.112 0.535 -1.742 1.00 0.54 H new ATOM 0 HE2 LYS A 148 21.934 1.878 0.285 1.00 1.53 H new ATOM 0 HE3 LYS A 148 22.380 0.948 -1.132 1.00 1.53 H new ATOM 0 HZ1 LYS A 148 22.699 3.090 -1.866 1.00 2.26 H new ATOM 0 HZ2 LYS A 148 21.103 2.835 -2.385 1.00 2.26 H new ATOM 0 HZ3 LYS A 148 21.404 3.726 -0.972 1.00 2.26 H new TER 1039 LYS A 148