USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 349 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 28 GLN : amide:sc=-0.00178 K(o=-0.0018,f=-0.82) USER MOD Single : A 32 TYR OH : rot 28:sc= 0.165 USER MOD Single : A 34 CYS SG : rot 62:sc= -5.3! USER MOD Single : A 36 LYS NZ :NH3+ 164:sc= -0.0628 (180deg=-0.372) USER MOD Single : A 38 HIS : no HD1:sc= -0.162 X(o=-0.16,f=0) USER MOD Single : A 42 MET CE :methyl -118:sc= -2.42 (180deg=-6.52!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 56 CYS SG : rot 180:sc= 0.262 USER MOD Single : A 57 LYS NZ :NH3+ -163:sc= 1.06 (180deg=0.685) USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 LYS NZ :NH3+ 163:sc= -0.0631 (180deg=-0.383) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 28 -8.667 5.153 -7.440 1.00 0.85 N ATOM 2 CA GLN A 28 -8.742 3.820 -6.798 1.00 0.69 C ATOM 3 C GLN A 28 -7.371 3.162 -6.779 1.00 0.59 C ATOM 4 O GLN A 28 -7.084 2.285 -7.591 1.00 0.59 O ATOM 5 CB GLN A 28 -9.731 2.918 -7.539 1.00 0.73 C ATOM 6 CG GLN A 28 -11.152 3.451 -7.555 1.00 1.19 C ATOM 7 CD GLN A 28 -12.127 2.483 -8.194 1.00 1.20 C ATOM 8 OE1 GLN A 28 -11.952 1.267 -8.124 1.00 1.57 O ATOM 9 NE2 GLN A 28 -13.158 3.017 -8.826 1.00 1.70 N ATOM 0 HA GLN A 28 -9.088 3.959 -5.774 1.00 0.69 H new ATOM 0 HB2 GLN A 28 -9.390 2.787 -8.566 1.00 0.73 H new ATOM 0 HB3 GLN A 28 -9.728 1.932 -7.074 1.00 0.73 H new ATOM 0 HG2 GLN A 28 -11.470 3.661 -6.534 1.00 1.19 H new ATOM 0 HG3 GLN A 28 -11.176 4.397 -8.097 1.00 1.19 H new ATOM 0 HE21 GLN A 28 -13.266 4.031 -8.860 1.00 1.70 H new ATOM 0 HE22 GLN A 28 -13.846 2.415 -9.279 1.00 1.70 H new ATOM 20 N ALA A 29 -6.519 3.608 -5.870 1.00 0.55 N ATOM 21 CA ALA A 29 -5.200 3.018 -5.708 1.00 0.47 C ATOM 22 C ALA A 29 -4.822 2.951 -4.235 1.00 0.40 C ATOM 23 O ALA A 29 -5.122 3.871 -3.467 1.00 0.52 O ATOM 24 CB ALA A 29 -4.166 3.819 -6.485 1.00 0.55 C ATOM 0 H ALA A 29 -6.718 4.378 -5.232 1.00 0.55 H new ATOM 0 HA ALA A 29 -5.224 2.002 -6.103 1.00 0.47 H new ATOM 0 HB1 ALA A 29 -3.183 3.367 -6.355 1.00 0.55 H new ATOM 0 HB2 ALA A 29 -4.428 3.821 -7.543 1.00 0.55 H new ATOM 0 HB3 ALA A 29 -4.146 4.844 -6.114 1.00 0.55 H new ATOM 30 N VAL A 30 -4.190 1.857 -3.833 1.00 0.27 N ATOM 31 CA VAL A 30 -3.696 1.732 -2.470 1.00 0.21 C ATOM 32 C VAL A 30 -2.303 2.349 -2.384 1.00 0.22 C ATOM 33 O VAL A 30 -1.553 2.325 -3.361 1.00 0.33 O ATOM 34 CB VAL A 30 -3.645 0.259 -2.000 1.00 0.17 C ATOM 35 CG1 VAL A 30 -4.987 -0.425 -2.207 1.00 0.15 C ATOM 36 CG2 VAL A 30 -2.545 -0.502 -2.712 1.00 0.24 C ATOM 0 H VAL A 30 -4.008 1.048 -4.427 1.00 0.27 H new ATOM 0 HA VAL A 30 -4.388 2.259 -1.812 1.00 0.21 H new ATOM 0 HB VAL A 30 -3.423 0.259 -0.933 1.00 0.17 H new ATOM 0 HG11 VAL A 30 -4.924 -1.459 -1.869 1.00 0.15 H new ATOM 0 HG12 VAL A 30 -5.754 0.098 -1.636 1.00 0.15 H new ATOM 0 HG13 VAL A 30 -5.246 -0.405 -3.266 1.00 0.15 H new ATOM 0 HG21 VAL A 30 -2.532 -1.534 -2.363 1.00 0.24 H new ATOM 0 HG22 VAL A 30 -2.727 -0.485 -3.786 1.00 0.24 H new ATOM 0 HG23 VAL A 30 -1.583 -0.035 -2.500 1.00 0.24 H new ATOM 46 N GLU A 31 -1.953 2.903 -1.232 1.00 0.15 N ATOM 47 CA GLU A 31 -0.679 3.591 -1.095 1.00 0.18 C ATOM 48 C GLU A 31 0.200 2.929 -0.045 1.00 0.11 C ATOM 49 O GLU A 31 -0.231 2.662 1.074 1.00 0.16 O ATOM 50 CB GLU A 31 -0.901 5.058 -0.737 1.00 0.30 C ATOM 51 CG GLU A 31 0.374 5.890 -0.769 1.00 1.31 C ATOM 52 CD GLU A 31 0.116 7.369 -0.565 1.00 1.37 C ATOM 53 OE1 GLU A 31 -0.607 7.972 -1.385 1.00 1.60 O ATOM 54 OE2 GLU A 31 0.609 7.929 0.439 1.00 1.74 O ATOM 0 H GLU A 31 -2.526 2.890 -0.388 1.00 0.15 H new ATOM 0 HA GLU A 31 -0.166 3.530 -2.055 1.00 0.18 H new ATOM 0 HB2 GLU A 31 -1.624 5.488 -1.431 1.00 0.30 H new ATOM 0 HB3 GLU A 31 -1.340 5.118 0.259 1.00 0.30 H new ATOM 0 HG2 GLU A 31 1.054 5.534 0.005 1.00 1.31 H new ATOM 0 HG3 GLU A 31 0.875 5.742 -1.726 1.00 1.31 H new ATOM 61 N TYR A 32 1.437 2.673 -0.422 1.00 0.15 N ATOM 62 CA TYR A 32 2.412 2.089 0.483 1.00 0.14 C ATOM 63 C TYR A 32 3.579 3.041 0.671 1.00 0.15 C ATOM 64 O TYR A 32 4.008 3.703 -0.274 1.00 0.18 O ATOM 65 CB TYR A 32 2.920 0.750 -0.054 1.00 0.18 C ATOM 66 CG TYR A 32 1.917 -0.375 0.038 1.00 0.17 C ATOM 67 CD1 TYR A 32 0.989 -0.581 -0.972 1.00 0.20 C ATOM 68 CD2 TYR A 32 1.890 -1.223 1.136 1.00 0.17 C ATOM 69 CE1 TYR A 32 0.065 -1.603 -0.894 1.00 0.21 C ATOM 70 CE2 TYR A 32 0.968 -2.249 1.222 1.00 0.19 C ATOM 71 CZ TYR A 32 0.081 -2.456 0.214 1.00 0.20 C ATOM 72 OH TYR A 32 -0.865 -3.453 0.278 1.00 0.23 O ATOM 0 H TYR A 32 1.795 2.862 -1.358 1.00 0.15 H new ATOM 0 HA TYR A 32 1.926 1.915 1.443 1.00 0.14 H new ATOM 0 HB2 TYR A 32 3.212 0.877 -1.096 1.00 0.18 H new ATOM 0 HB3 TYR A 32 3.817 0.468 0.496 1.00 0.18 H new ATOM 0 HD1 TYR A 32 0.990 0.069 -1.834 1.00 0.20 H new ATOM 0 HD2 TYR A 32 2.601 -1.079 1.936 1.00 0.17 H new ATOM 0 HE1 TYR A 32 -0.662 -1.743 -1.680 1.00 0.21 H new ATOM 0 HE2 TYR A 32 0.953 -2.888 2.093 1.00 0.19 H new ATOM 0 HH TYR A 32 -1.132 -3.709 -0.629 1.00 0.23 H new ATOM 82 N ALA A 33 4.083 3.114 1.890 1.00 0.14 N ATOM 83 CA ALA A 33 5.218 3.964 2.189 1.00 0.15 C ATOM 84 C ALA A 33 6.307 3.173 2.890 1.00 0.25 C ATOM 85 O ALA A 33 6.124 2.707 4.017 1.00 0.35 O ATOM 86 CB ALA A 33 4.788 5.147 3.037 1.00 0.18 C ATOM 0 H ALA A 33 3.722 2.593 2.689 1.00 0.14 H new ATOM 0 HA ALA A 33 5.621 4.343 1.250 1.00 0.15 H new ATOM 0 HB1 ALA A 33 5.653 5.774 3.252 1.00 0.18 H new ATOM 0 HB2 ALA A 33 4.042 5.730 2.497 1.00 0.18 H new ATOM 0 HB3 ALA A 33 4.359 4.787 3.972 1.00 0.18 H new ATOM 92 N CYS A 34 7.433 3.012 2.217 1.00 0.28 N ATOM 93 CA CYS A 34 8.552 2.283 2.779 1.00 0.42 C ATOM 94 C CYS A 34 9.406 3.208 3.637 1.00 0.43 C ATOM 95 O CYS A 34 9.306 4.435 3.546 1.00 0.44 O ATOM 96 CB CYS A 34 9.395 1.653 1.662 1.00 0.49 C ATOM 97 SG CYS A 34 10.850 0.758 2.245 1.00 1.55 S ATOM 0 H CYS A 34 7.595 3.378 1.279 1.00 0.28 H new ATOM 0 HA CYS A 34 8.166 1.483 3.411 1.00 0.42 H new ATOM 0 HB2 CYS A 34 8.767 0.969 1.090 1.00 0.49 H new ATOM 0 HB3 CYS A 34 9.716 2.439 0.978 1.00 0.49 H new ATOM 0 HG CYS A 34 10.477 -0.228 3.006 1.00 1.55 H new ATOM 102 N GLU A 35 10.253 2.603 4.459 1.00 0.57 N ATOM 103 CA GLU A 35 11.113 3.328 5.386 1.00 0.65 C ATOM 104 C GLU A 35 12.159 4.151 4.640 1.00 0.62 C ATOM 105 O GLU A 35 12.834 4.996 5.225 1.00 0.72 O ATOM 106 CB GLU A 35 11.791 2.336 6.328 1.00 0.85 C ATOM 107 CG GLU A 35 12.598 1.273 5.603 1.00 0.89 C ATOM 108 CD GLU A 35 13.086 0.185 6.528 1.00 1.21 C ATOM 109 OE1 GLU A 35 14.069 0.419 7.263 1.00 1.46 O ATOM 110 OE2 GLU A 35 12.480 -0.903 6.538 1.00 1.99 O ATOM 0 H GLU A 35 10.364 1.590 4.502 1.00 0.57 H new ATOM 0 HA GLU A 35 10.499 4.019 5.964 1.00 0.65 H new ATOM 0 HB2 GLU A 35 12.448 2.881 7.006 1.00 0.85 H new ATOM 0 HB3 GLU A 35 11.031 1.850 6.941 1.00 0.85 H new ATOM 0 HG2 GLU A 35 11.986 0.830 4.818 1.00 0.89 H new ATOM 0 HG3 GLU A 35 13.453 1.741 5.115 1.00 0.89 H new ATOM 117 N LYS A 36 12.279 3.896 3.340 1.00 0.56 N ATOM 118 CA LYS A 36 13.173 4.662 2.477 1.00 0.66 C ATOM 119 C LYS A 36 12.623 6.062 2.228 1.00 0.64 C ATOM 120 O LYS A 36 13.283 6.902 1.616 1.00 0.85 O ATOM 121 CB LYS A 36 13.381 3.932 1.148 1.00 0.74 C ATOM 122 CG LYS A 36 14.539 2.943 1.166 1.00 1.12 C ATOM 123 CD LYS A 36 14.320 1.830 2.179 1.00 1.10 C ATOM 124 CE LYS A 36 15.558 0.962 2.334 1.00 1.30 C ATOM 125 NZ LYS A 36 16.715 1.732 2.864 1.00 1.74 N ATOM 0 H LYS A 36 11.764 3.159 2.858 1.00 0.56 H new ATOM 0 HA LYS A 36 14.134 4.758 2.982 1.00 0.66 H new ATOM 0 HB2 LYS A 36 12.465 3.401 0.889 1.00 0.74 H new ATOM 0 HB3 LYS A 36 13.556 4.668 0.363 1.00 0.74 H new ATOM 0 HG2 LYS A 36 14.662 2.511 0.173 1.00 1.12 H new ATOM 0 HG3 LYS A 36 15.463 3.471 1.401 1.00 1.12 H new ATOM 0 HD2 LYS A 36 14.055 2.263 3.144 1.00 1.10 H new ATOM 0 HD3 LYS A 36 13.479 1.212 1.865 1.00 1.10 H new ATOM 0 HE2 LYS A 36 15.337 0.132 3.005 1.00 1.30 H new ATOM 0 HE3 LYS A 36 15.821 0.530 1.368 1.00 1.30 H new ATOM 0 HZ1 LYS A 36 17.442 1.073 3.208 1.00 1.74 H new ATOM 0 HZ2 LYS A 36 17.114 2.324 2.108 1.00 1.74 H new ATOM 0 HZ3 LYS A 36 16.399 2.338 3.647 1.00 1.74 H new ATOM 139 N GLY A 37 11.405 6.305 2.696 1.00 0.50 N ATOM 140 CA GLY A 37 10.800 7.613 2.550 1.00 0.59 C ATOM 141 C GLY A 37 10.088 7.766 1.225 1.00 0.46 C ATOM 142 O GLY A 37 9.647 8.860 0.869 1.00 0.62 O ATOM 0 H GLY A 37 10.825 5.617 3.175 1.00 0.50 H new ATOM 0 HA2 GLY A 37 10.092 7.777 3.362 1.00 0.59 H new ATOM 0 HA3 GLY A 37 11.570 8.380 2.638 1.00 0.59 H new ATOM 146 N HIS A 38 9.978 6.670 0.496 1.00 0.30 N ATOM 147 CA HIS A 38 9.334 6.683 -0.804 1.00 0.33 C ATOM 148 C HIS A 38 7.964 6.031 -0.730 1.00 0.28 C ATOM 149 O HIS A 38 7.813 4.931 -0.187 1.00 0.40 O ATOM 150 CB HIS A 38 10.205 5.972 -1.847 1.00 0.53 C ATOM 151 CG HIS A 38 11.414 6.758 -2.258 1.00 1.15 C ATOM 152 ND1 HIS A 38 11.323 7.812 -3.141 1.00 1.74 N ATOM 153 CD2 HIS A 38 12.704 6.606 -1.882 1.00 2.06 C ATOM 154 CE1 HIS A 38 12.558 8.273 -3.277 1.00 2.22 C ATOM 155 NE2 HIS A 38 13.426 7.574 -2.534 1.00 2.52 N ATOM 0 H HIS A 38 10.328 5.756 0.784 1.00 0.30 H new ATOM 0 HA HIS A 38 9.207 7.722 -1.109 1.00 0.33 H new ATOM 0 HB2 HIS A 38 10.526 5.011 -1.445 1.00 0.53 H new ATOM 0 HB3 HIS A 38 9.601 5.762 -2.730 1.00 0.53 H new ATOM 0 HD2 HIS A 38 13.092 5.865 -1.199 1.00 2.06 H new ATOM 0 HE1 HIS A 38 12.830 9.107 -3.907 1.00 2.22 H new ATOM 0 HE2 HIS A 38 14.432 7.731 -2.466 1.00 2.52 H new ATOM 163 N ARG A 39 6.968 6.724 -1.255 1.00 0.22 N ATOM 164 CA ARG A 39 5.616 6.200 -1.314 1.00 0.18 C ATOM 165 C ARG A 39 5.283 5.795 -2.739 1.00 0.20 C ATOM 166 O ARG A 39 5.843 6.338 -3.694 1.00 0.31 O ATOM 167 CB ARG A 39 4.603 7.237 -0.830 1.00 0.21 C ATOM 168 CG ARG A 39 4.803 7.654 0.613 1.00 0.23 C ATOM 169 CD ARG A 39 3.621 8.458 1.122 1.00 0.36 C ATOM 170 NE ARG A 39 3.725 8.736 2.548 1.00 0.88 N ATOM 171 CZ ARG A 39 2.681 8.802 3.372 1.00 1.39 C ATOM 172 NH1 ARG A 39 1.448 8.598 2.915 1.00 1.52 N ATOM 173 NH2 ARG A 39 2.873 9.063 4.655 1.00 1.99 N ATOM 0 H ARG A 39 7.073 7.659 -1.649 1.00 0.22 H new ATOM 0 HA ARG A 39 5.560 5.330 -0.660 1.00 0.18 H new ATOM 0 HB2 ARG A 39 4.667 8.120 -1.467 1.00 0.21 H new ATOM 0 HB3 ARG A 39 3.598 6.832 -0.946 1.00 0.21 H new ATOM 0 HG2 ARG A 39 4.938 6.769 1.234 1.00 0.23 H new ATOM 0 HG3 ARG A 39 5.714 8.247 0.700 1.00 0.23 H new ATOM 0 HD2 ARG A 39 3.558 9.397 0.573 1.00 0.36 H new ATOM 0 HD3 ARG A 39 2.699 7.911 0.925 1.00 0.36 H new ATOM 0 HE ARG A 39 4.654 8.890 2.939 1.00 0.88 H new ATOM 0 HH11 ARG A 39 1.298 8.390 1.928 1.00 1.52 H new ATOM 0 HH12 ARG A 39 0.653 8.650 3.552 1.00 1.52 H new ATOM 0 HH21 ARG A 39 3.818 9.213 5.009 1.00 1.99 H new ATOM 0 HH22 ARG A 39 2.076 9.115 5.290 1.00 1.99 H new ATOM 187 N PHE A 40 4.379 4.846 -2.882 1.00 0.15 N ATOM 188 CA PHE A 40 3.957 4.393 -4.195 1.00 0.16 C ATOM 189 C PHE A 40 2.562 3.803 -4.132 1.00 0.14 C ATOM 190 O PHE A 40 2.131 3.303 -3.089 1.00 0.13 O ATOM 191 CB PHE A 40 4.946 3.365 -4.758 1.00 0.17 C ATOM 192 CG PHE A 40 5.175 2.164 -3.880 1.00 0.15 C ATOM 193 CD1 PHE A 40 6.000 2.248 -2.772 1.00 0.16 C ATOM 194 CD2 PHE A 40 4.551 0.957 -4.155 1.00 0.16 C ATOM 195 CE1 PHE A 40 6.204 1.151 -1.957 1.00 0.16 C ATOM 196 CE2 PHE A 40 4.748 -0.141 -3.344 1.00 0.18 C ATOM 197 CZ PHE A 40 5.616 -0.061 -2.275 1.00 0.17 C ATOM 0 H PHE A 40 3.921 4.372 -2.104 1.00 0.15 H new ATOM 0 HA PHE A 40 3.939 5.255 -4.862 1.00 0.16 H new ATOM 0 HB2 PHE A 40 4.582 3.025 -5.728 1.00 0.17 H new ATOM 0 HB3 PHE A 40 5.902 3.859 -4.931 1.00 0.17 H new ATOM 0 HD1 PHE A 40 6.490 3.182 -2.542 1.00 0.16 H new ATOM 0 HD2 PHE A 40 3.903 0.876 -5.015 1.00 0.16 H new ATOM 0 HE1 PHE A 40 6.820 1.239 -1.075 1.00 0.16 H new ATOM 0 HE2 PHE A 40 4.223 -1.063 -3.546 1.00 0.18 H new ATOM 0 HZ PHE A 40 5.836 -0.941 -1.688 1.00 0.17 H new ATOM 207 N GLU A 41 1.862 3.868 -5.249 1.00 0.15 N ATOM 208 CA GLU A 41 0.521 3.326 -5.343 1.00 0.15 C ATOM 209 C GLU A 41 0.530 2.026 -6.137 1.00 0.15 C ATOM 210 O GLU A 41 1.241 1.901 -7.136 1.00 0.22 O ATOM 211 CB GLU A 41 -0.422 4.339 -5.994 1.00 0.26 C ATOM 212 CG GLU A 41 0.095 4.888 -7.309 1.00 1.02 C ATOM 213 CD GLU A 41 -0.939 5.709 -8.042 1.00 0.91 C ATOM 214 OE1 GLU A 41 -1.144 6.884 -7.675 1.00 1.11 O ATOM 215 OE2 GLU A 41 -1.554 5.180 -8.992 1.00 1.38 O ATOM 0 H GLU A 41 2.204 4.295 -6.110 1.00 0.15 H new ATOM 0 HA GLU A 41 0.162 3.117 -4.335 1.00 0.15 H new ATOM 0 HB2 GLU A 41 -1.390 3.867 -6.162 1.00 0.26 H new ATOM 0 HB3 GLU A 41 -0.587 5.166 -5.304 1.00 0.26 H new ATOM 0 HG2 GLU A 41 0.975 5.503 -7.121 1.00 1.02 H new ATOM 0 HG3 GLU A 41 0.414 4.061 -7.944 1.00 1.02 H new ATOM 222 N MET A 42 -0.245 1.059 -5.680 1.00 0.16 N ATOM 223 CA MET A 42 -0.337 -0.229 -6.352 1.00 0.25 C ATOM 224 C MET A 42 -1.791 -0.626 -6.531 1.00 0.22 C ATOM 225 O MET A 42 -2.654 -0.214 -5.754 1.00 0.19 O ATOM 226 CB MET A 42 0.416 -1.310 -5.569 1.00 0.36 C ATOM 227 CG MET A 42 1.925 -1.131 -5.585 1.00 0.45 C ATOM 228 SD MET A 42 2.809 -2.592 -5.006 1.00 0.41 S ATOM 229 CE MET A 42 2.085 -2.792 -3.383 1.00 0.62 C ATOM 0 H MET A 42 -0.823 1.140 -4.843 1.00 0.16 H new ATOM 0 HA MET A 42 0.127 -0.135 -7.334 1.00 0.25 H new ATOM 0 HB2 MET A 42 0.069 -1.307 -4.536 1.00 0.36 H new ATOM 0 HB3 MET A 42 0.170 -2.287 -5.985 1.00 0.36 H new ATOM 0 HG2 MET A 42 2.247 -0.895 -6.599 1.00 0.45 H new ATOM 0 HG3 MET A 42 2.192 -0.279 -4.960 1.00 0.45 H new ATOM 0 HE1 MET A 42 2.860 -2.690 -2.624 1.00 0.62 H new ATOM 0 HE2 MET A 42 1.322 -2.029 -3.228 1.00 0.62 H new ATOM 0 HE3 MET A 42 1.631 -3.780 -3.307 1.00 0.62 H new ATOM 239 N PRO A 43 -2.089 -1.410 -7.575 1.00 0.29 N ATOM 240 CA PRO A 43 -3.449 -1.852 -7.851 1.00 0.30 C ATOM 241 C PRO A 43 -3.879 -3.030 -6.980 1.00 0.25 C ATOM 242 O PRO A 43 -3.236 -4.083 -6.961 1.00 0.30 O ATOM 243 CB PRO A 43 -3.384 -2.262 -9.322 1.00 0.43 C ATOM 244 CG PRO A 43 -1.978 -2.713 -9.529 1.00 0.54 C ATOM 245 CD PRO A 43 -1.128 -1.903 -8.582 1.00 0.41 C ATOM 0 HA PRO A 43 -4.183 -1.075 -7.637 1.00 0.30 H new ATOM 0 HB2 PRO A 43 -4.092 -3.061 -9.542 1.00 0.43 H new ATOM 0 HB3 PRO A 43 -3.632 -1.427 -9.977 1.00 0.43 H new ATOM 0 HG2 PRO A 43 -1.878 -3.779 -9.326 1.00 0.54 H new ATOM 0 HG3 PRO A 43 -1.667 -2.555 -10.562 1.00 0.54 H new ATOM 0 HD2 PRO A 43 -0.348 -2.512 -8.125 1.00 0.41 H new ATOM 0 HD3 PRO A 43 -0.631 -1.080 -9.096 1.00 0.41 H new ATOM 253 N PHE A 44 -4.963 -2.827 -6.254 1.00 0.23 N ATOM 254 CA PHE A 44 -5.606 -3.877 -5.480 1.00 0.21 C ATOM 255 C PHE A 44 -7.095 -3.855 -5.766 1.00 0.23 C ATOM 256 O PHE A 44 -7.556 -3.108 -6.626 1.00 0.24 O ATOM 257 CB PHE A 44 -5.359 -3.698 -3.976 1.00 0.22 C ATOM 258 CG PHE A 44 -4.104 -4.354 -3.478 1.00 0.27 C ATOM 259 CD1 PHE A 44 -2.897 -3.677 -3.490 1.00 0.29 C ATOM 260 CD2 PHE A 44 -4.136 -5.651 -2.992 1.00 0.33 C ATOM 261 CE1 PHE A 44 -1.744 -4.281 -3.026 1.00 0.36 C ATOM 262 CE2 PHE A 44 -2.987 -6.259 -2.527 1.00 0.39 C ATOM 263 CZ PHE A 44 -1.789 -5.573 -2.545 1.00 0.40 C ATOM 0 H PHE A 44 -5.427 -1.921 -6.183 1.00 0.23 H new ATOM 0 HA PHE A 44 -5.180 -4.837 -5.772 1.00 0.21 H new ATOM 0 HB2 PHE A 44 -5.313 -2.633 -3.751 1.00 0.22 H new ATOM 0 HB3 PHE A 44 -6.210 -4.103 -3.428 1.00 0.22 H new ATOM 0 HD1 PHE A 44 -2.856 -2.665 -3.866 1.00 0.29 H new ATOM 0 HD2 PHE A 44 -5.070 -6.193 -2.977 1.00 0.33 H new ATOM 0 HE1 PHE A 44 -0.808 -3.742 -3.040 1.00 0.36 H new ATOM 0 HE2 PHE A 44 -3.025 -7.270 -2.150 1.00 0.39 H new ATOM 0 HZ PHE A 44 -0.889 -6.047 -2.183 1.00 0.40 H new ATOM 273 N SER A 45 -7.838 -4.703 -5.094 1.00 0.27 N ATOM 274 CA SER A 45 -9.279 -4.666 -5.198 1.00 0.33 C ATOM 275 C SER A 45 -9.842 -3.679 -4.185 1.00 0.33 C ATOM 276 O SER A 45 -9.413 -3.649 -3.029 1.00 0.32 O ATOM 277 CB SER A 45 -9.841 -6.048 -4.948 1.00 0.38 C ATOM 278 OG SER A 45 -9.192 -7.015 -5.761 1.00 1.37 O ATOM 0 H SER A 45 -7.472 -5.424 -4.472 1.00 0.27 H new ATOM 0 HA SER A 45 -9.563 -4.343 -6.200 1.00 0.33 H new ATOM 0 HB2 SER A 45 -9.719 -6.310 -3.897 1.00 0.38 H new ATOM 0 HB3 SER A 45 -10.911 -6.052 -5.155 1.00 0.38 H new ATOM 0 HG SER A 45 -9.571 -7.901 -5.581 1.00 1.37 H new ATOM 284 N VAL A 46 -10.815 -2.893 -4.616 1.00 0.40 N ATOM 285 CA VAL A 46 -11.348 -1.809 -3.805 1.00 0.47 C ATOM 286 C VAL A 46 -12.231 -2.334 -2.668 1.00 0.47 C ATOM 287 O VAL A 46 -12.653 -1.576 -1.798 1.00 0.59 O ATOM 288 CB VAL A 46 -12.131 -0.812 -4.690 1.00 0.59 C ATOM 289 CG1 VAL A 46 -13.534 -1.315 -5.000 1.00 1.00 C ATOM 290 CG2 VAL A 46 -12.166 0.575 -4.063 1.00 0.91 C ATOM 0 H VAL A 46 -11.256 -2.987 -5.531 1.00 0.40 H new ATOM 0 HA VAL A 46 -10.506 -1.288 -3.349 1.00 0.47 H new ATOM 0 HB VAL A 46 -11.599 -0.734 -5.638 1.00 0.59 H new ATOM 0 HG11 VAL A 46 -14.052 -0.587 -5.624 1.00 1.00 H new ATOM 0 HG12 VAL A 46 -13.471 -2.266 -5.529 1.00 1.00 H new ATOM 0 HG13 VAL A 46 -14.085 -1.453 -4.070 1.00 1.00 H new ATOM 0 HG21 VAL A 46 -12.724 1.253 -4.710 1.00 0.91 H new ATOM 0 HG22 VAL A 46 -12.651 0.522 -3.088 1.00 0.91 H new ATOM 0 HG23 VAL A 46 -11.148 0.945 -3.941 1.00 0.91 H new ATOM 300 N GLU A 47 -12.502 -3.632 -2.678 1.00 0.39 N ATOM 301 CA GLU A 47 -13.276 -4.256 -1.611 1.00 0.47 C ATOM 302 C GLU A 47 -12.498 -5.399 -0.966 1.00 0.42 C ATOM 303 O GLU A 47 -13.075 -6.275 -0.323 1.00 0.54 O ATOM 304 CB GLU A 47 -14.620 -4.759 -2.141 1.00 0.60 C ATOM 305 CG GLU A 47 -15.547 -3.643 -2.589 1.00 0.70 C ATOM 306 CD GLU A 47 -16.884 -4.153 -3.074 1.00 0.90 C ATOM 307 OE1 GLU A 47 -17.784 -4.371 -2.237 1.00 1.25 O ATOM 308 OE2 GLU A 47 -17.048 -4.330 -4.296 1.00 0.81 O ATOM 0 H GLU A 47 -12.199 -4.273 -3.411 1.00 0.39 H new ATOM 0 HA GLU A 47 -13.465 -3.500 -0.849 1.00 0.47 H new ATOM 0 HB2 GLU A 47 -14.443 -5.433 -2.979 1.00 0.60 H new ATOM 0 HB3 GLU A 47 -15.114 -5.341 -1.363 1.00 0.60 H new ATOM 0 HG2 GLU A 47 -15.705 -2.953 -1.760 1.00 0.70 H new ATOM 0 HG3 GLU A 47 -15.068 -3.077 -3.388 1.00 0.70 H new ATOM 315 N ALA A 48 -11.182 -5.380 -1.137 1.00 0.32 N ATOM 316 CA ALA A 48 -10.323 -6.408 -0.565 1.00 0.32 C ATOM 317 C ALA A 48 -9.632 -5.888 0.685 1.00 0.29 C ATOM 318 O ALA A 48 -9.552 -4.682 0.902 1.00 0.35 O ATOM 319 CB ALA A 48 -9.287 -6.862 -1.582 1.00 0.34 C ATOM 0 H ALA A 48 -10.687 -4.663 -1.668 1.00 0.32 H new ATOM 0 HA ALA A 48 -10.945 -7.261 -0.293 1.00 0.32 H new ATOM 0 HB1 ALA A 48 -8.654 -7.630 -1.138 1.00 0.34 H new ATOM 0 HB2 ALA A 48 -9.791 -7.269 -2.458 1.00 0.34 H new ATOM 0 HB3 ALA A 48 -8.672 -6.012 -1.879 1.00 0.34 H new ATOM 325 N GLU A 49 -9.159 -6.803 1.516 1.00 0.29 N ATOM 326 CA GLU A 49 -8.398 -6.441 2.701 1.00 0.31 C ATOM 327 C GLU A 49 -6.978 -6.079 2.289 1.00 0.29 C ATOM 328 O GLU A 49 -6.189 -6.957 1.930 1.00 0.53 O ATOM 329 CB GLU A 49 -8.373 -7.606 3.692 1.00 0.45 C ATOM 330 CG GLU A 49 -7.737 -7.265 5.030 1.00 1.34 C ATOM 331 CD GLU A 49 -8.611 -6.373 5.882 1.00 1.86 C ATOM 332 OE1 GLU A 49 -9.440 -6.897 6.651 1.00 2.15 O ATOM 333 OE2 GLU A 49 -8.472 -5.134 5.786 1.00 2.59 O ATOM 0 H GLU A 49 -9.290 -7.807 1.391 1.00 0.29 H new ATOM 0 HA GLU A 49 -8.869 -5.586 3.185 1.00 0.31 H new ATOM 0 HB2 GLU A 49 -9.394 -7.946 3.863 1.00 0.45 H new ATOM 0 HB3 GLU A 49 -7.830 -8.439 3.245 1.00 0.45 H new ATOM 0 HG2 GLU A 49 -7.527 -8.186 5.573 1.00 1.34 H new ATOM 0 HG3 GLU A 49 -6.780 -6.772 4.858 1.00 1.34 H new ATOM 340 N ILE A 50 -6.661 -4.795 2.321 1.00 0.17 N ATOM 341 CA ILE A 50 -5.356 -4.326 1.872 1.00 0.17 C ATOM 342 C ILE A 50 -4.297 -4.638 2.924 1.00 0.15 C ATOM 343 O ILE A 50 -4.380 -4.156 4.055 1.00 0.15 O ATOM 344 CB ILE A 50 -5.365 -2.809 1.568 1.00 0.24 C ATOM 345 CG1 ILE A 50 -6.555 -2.454 0.671 1.00 0.32 C ATOM 346 CG2 ILE A 50 -4.063 -2.385 0.900 1.00 0.29 C ATOM 347 CD1 ILE A 50 -6.628 -3.264 -0.609 1.00 0.36 C ATOM 0 H ILE A 50 -7.285 -4.059 2.652 1.00 0.17 H new ATOM 0 HA ILE A 50 -5.117 -4.850 0.947 1.00 0.17 H new ATOM 0 HB ILE A 50 -5.460 -2.272 2.512 1.00 0.24 H new ATOM 0 HG12 ILE A 50 -7.477 -2.600 1.234 1.00 0.32 H new ATOM 0 HG13 ILE A 50 -6.501 -1.396 0.416 1.00 0.32 H new ATOM 0 HG21 ILE A 50 -4.091 -1.315 0.695 1.00 0.29 H new ATOM 0 HG22 ILE A 50 -3.226 -2.606 1.562 1.00 0.29 H new ATOM 0 HG23 ILE A 50 -3.940 -2.930 -0.036 1.00 0.29 H new ATOM 0 HD11 ILE A 50 -7.498 -2.952 -1.188 1.00 0.36 H new ATOM 0 HD12 ILE A 50 -5.724 -3.100 -1.196 1.00 0.36 H new ATOM 0 HD13 ILE A 50 -6.715 -4.323 -0.365 1.00 0.36 H new ATOM 359 N PRO A 51 -3.304 -5.472 2.566 1.00 0.17 N ATOM 360 CA PRO A 51 -2.245 -5.904 3.489 1.00 0.19 C ATOM 361 C PRO A 51 -1.515 -4.731 4.134 1.00 0.16 C ATOM 362 O PRO A 51 -1.041 -3.835 3.436 1.00 0.16 O ATOM 363 CB PRO A 51 -1.286 -6.690 2.592 1.00 0.27 C ATOM 364 CG PRO A 51 -2.119 -7.142 1.448 1.00 0.37 C ATOM 365 CD PRO A 51 -3.138 -6.063 1.226 1.00 0.23 C ATOM 0 HA PRO A 51 -2.649 -6.482 4.320 1.00 0.19 H new ATOM 0 HB2 PRO A 51 -0.458 -6.066 2.256 1.00 0.27 H new ATOM 0 HB3 PRO A 51 -0.852 -7.537 3.124 1.00 0.27 H new ATOM 0 HG2 PRO A 51 -1.509 -7.292 0.557 1.00 0.37 H new ATOM 0 HG3 PRO A 51 -2.601 -8.094 1.669 1.00 0.37 H new ATOM 0 HD2 PRO A 51 -2.792 -5.326 0.501 1.00 0.23 H new ATOM 0 HD3 PRO A 51 -4.076 -6.468 0.846 1.00 0.23 H new ATOM 373 N PRO A 52 -1.413 -4.731 5.480 1.00 0.17 N ATOM 374 CA PRO A 52 -0.761 -3.653 6.246 1.00 0.16 C ATOM 375 C PRO A 52 0.718 -3.471 5.893 1.00 0.15 C ATOM 376 O PRO A 52 1.334 -2.464 6.250 1.00 0.16 O ATOM 377 CB PRO A 52 -0.898 -4.107 7.703 1.00 0.22 C ATOM 378 CG PRO A 52 -2.012 -5.093 7.701 1.00 0.24 C ATOM 379 CD PRO A 52 -1.948 -5.779 6.368 1.00 0.23 C ATOM 0 HA PRO A 52 -1.222 -2.689 6.033 1.00 0.16 H new ATOM 0 HB2 PRO A 52 0.026 -4.558 8.064 1.00 0.22 H new ATOM 0 HB3 PRO A 52 -1.119 -3.265 8.359 1.00 0.22 H new ATOM 0 HG2 PRO A 52 -1.902 -5.809 8.515 1.00 0.24 H new ATOM 0 HG3 PRO A 52 -2.973 -4.598 7.840 1.00 0.24 H new ATOM 0 HD2 PRO A 52 -1.299 -6.654 6.396 1.00 0.23 H new ATOM 0 HD3 PRO A 52 -2.931 -6.121 6.043 1.00 0.23 H new ATOM 387 N GLU A 53 1.280 -4.448 5.202 1.00 0.16 N ATOM 388 CA GLU A 53 2.665 -4.388 4.761 1.00 0.14 C ATOM 389 C GLU A 53 2.824 -5.117 3.434 1.00 0.14 C ATOM 390 O GLU A 53 2.202 -6.160 3.213 1.00 0.19 O ATOM 391 CB GLU A 53 3.593 -4.999 5.817 1.00 0.19 C ATOM 392 CG GLU A 53 3.102 -6.332 6.354 1.00 0.43 C ATOM 393 CD GLU A 53 4.141 -7.053 7.183 1.00 0.86 C ATOM 394 OE1 GLU A 53 4.241 -6.761 8.391 1.00 1.09 O ATOM 395 OE2 GLU A 53 4.873 -7.902 6.629 1.00 1.74 O ATOM 0 H GLU A 53 0.792 -5.302 4.931 1.00 0.16 H new ATOM 0 HA GLU A 53 2.941 -3.342 4.624 1.00 0.14 H new ATOM 0 HB2 GLU A 53 4.584 -5.133 5.384 1.00 0.19 H new ATOM 0 HB3 GLU A 53 3.699 -4.299 6.646 1.00 0.19 H new ATOM 0 HG2 GLU A 53 2.211 -6.167 6.960 1.00 0.43 H new ATOM 0 HG3 GLU A 53 2.806 -6.967 5.519 1.00 0.43 H new ATOM 402 N TRP A 54 3.640 -4.562 2.551 1.00 0.13 N ATOM 403 CA TRP A 54 3.902 -5.179 1.261 1.00 0.13 C ATOM 404 C TRP A 54 5.332 -4.860 0.828 1.00 0.13 C ATOM 405 O TRP A 54 5.929 -3.906 1.316 1.00 0.15 O ATOM 406 CB TRP A 54 2.907 -4.679 0.210 1.00 0.19 C ATOM 407 CG TRP A 54 2.839 -5.534 -1.023 1.00 0.36 C ATOM 408 CD1 TRP A 54 3.623 -5.438 -2.137 1.00 1.09 C ATOM 409 CD2 TRP A 54 1.929 -6.613 -1.268 1.00 0.29 C ATOM 410 NE1 TRP A 54 3.260 -6.392 -3.054 1.00 1.06 N ATOM 411 CE2 TRP A 54 2.221 -7.124 -2.546 1.00 0.33 C ATOM 412 CE3 TRP A 54 0.897 -7.197 -0.531 1.00 1.08 C ATOM 413 CZ2 TRP A 54 1.519 -8.190 -3.101 1.00 0.25 C ATOM 414 CZ3 TRP A 54 0.200 -8.256 -1.084 1.00 1.40 C ATOM 415 CH2 TRP A 54 0.513 -8.742 -2.357 1.00 0.92 C ATOM 0 H TRP A 54 4.133 -3.683 2.706 1.00 0.13 H new ATOM 0 HA TRP A 54 3.783 -6.258 1.354 1.00 0.13 H new ATOM 0 HB2 TRP A 54 1.915 -4.628 0.659 1.00 0.19 H new ATOM 0 HB3 TRP A 54 3.179 -3.664 -0.079 1.00 0.19 H new ATOM 0 HD1 TRP A 54 4.414 -4.716 -2.276 1.00 1.09 H new ATOM 0 HE1 TRP A 54 3.694 -6.533 -3.966 1.00 1.06 H new ATOM 0 HE3 TRP A 54 0.647 -6.829 0.453 1.00 1.08 H new ATOM 0 HZ2 TRP A 54 1.760 -8.568 -4.084 1.00 0.25 H new ATOM 0 HZ3 TRP A 54 -0.600 -8.716 -0.523 1.00 1.40 H new ATOM 0 HH2 TRP A 54 -0.051 -9.570 -2.761 1.00 0.92 H new ATOM 426 N GLU A 55 5.883 -5.654 -0.075 1.00 0.16 N ATOM 427 CA GLU A 55 7.232 -5.420 -0.579 1.00 0.20 C ATOM 428 C GLU A 55 7.302 -4.110 -1.375 1.00 0.21 C ATOM 429 O GLU A 55 6.369 -3.762 -2.101 1.00 0.22 O ATOM 430 CB GLU A 55 7.673 -6.595 -1.454 1.00 0.27 C ATOM 431 CG GLU A 55 9.093 -6.475 -1.978 1.00 0.35 C ATOM 432 CD GLU A 55 9.495 -7.659 -2.824 1.00 0.46 C ATOM 433 OE1 GLU A 55 9.969 -8.664 -2.257 1.00 0.65 O ATOM 434 OE2 GLU A 55 9.332 -7.598 -4.062 1.00 0.67 O ATOM 0 H GLU A 55 5.418 -6.468 -0.477 1.00 0.16 H new ATOM 0 HA GLU A 55 7.907 -5.335 0.273 1.00 0.20 H new ATOM 0 HB2 GLU A 55 7.586 -7.516 -0.878 1.00 0.27 H new ATOM 0 HB3 GLU A 55 6.991 -6.681 -2.300 1.00 0.27 H new ATOM 0 HG2 GLU A 55 9.184 -5.563 -2.568 1.00 0.35 H new ATOM 0 HG3 GLU A 55 9.781 -6.382 -1.138 1.00 0.35 H new ATOM 441 N CYS A 56 8.411 -3.397 -1.231 1.00 0.22 N ATOM 442 CA CYS A 56 8.620 -2.126 -1.914 1.00 0.23 C ATOM 443 C CYS A 56 9.134 -2.347 -3.329 1.00 0.23 C ATOM 444 O CYS A 56 10.250 -2.828 -3.530 1.00 0.26 O ATOM 445 CB CYS A 56 9.610 -1.253 -1.134 1.00 0.25 C ATOM 446 SG CYS A 56 10.188 0.210 -2.031 1.00 0.31 S ATOM 0 H CYS A 56 9.191 -3.682 -0.638 1.00 0.22 H new ATOM 0 HA CYS A 56 7.659 -1.614 -1.968 1.00 0.23 H new ATOM 0 HB2 CYS A 56 9.138 -0.932 -0.205 1.00 0.25 H new ATOM 0 HB3 CYS A 56 10.473 -1.860 -0.860 1.00 0.25 H new ATOM 0 HG CYS A 56 11.016 0.878 -1.284 1.00 0.31 H new ATOM 451 N LYS A 57 8.303 -2.011 -4.303 1.00 0.25 N ATOM 452 CA LYS A 57 8.684 -2.099 -5.707 1.00 0.28 C ATOM 453 C LYS A 57 9.609 -0.947 -6.105 1.00 0.24 C ATOM 454 O LYS A 57 10.224 -0.977 -7.170 1.00 0.30 O ATOM 455 CB LYS A 57 7.439 -2.093 -6.604 1.00 0.38 C ATOM 456 CG LYS A 57 6.797 -3.461 -6.836 1.00 0.49 C ATOM 457 CD LYS A 57 6.239 -4.086 -5.563 1.00 0.77 C ATOM 458 CE LYS A 57 7.256 -4.988 -4.872 1.00 0.60 C ATOM 459 NZ LYS A 57 7.650 -6.150 -5.716 1.00 0.82 N ATOM 0 H LYS A 57 7.354 -1.672 -4.147 1.00 0.25 H new ATOM 0 HA LYS A 57 9.222 -3.037 -5.843 1.00 0.28 H new ATOM 0 HB2 LYS A 57 6.695 -1.431 -6.161 1.00 0.38 H new ATOM 0 HB3 LYS A 57 7.709 -1.668 -7.571 1.00 0.38 H new ATOM 0 HG2 LYS A 57 5.993 -3.359 -7.565 1.00 0.49 H new ATOM 0 HG3 LYS A 57 7.537 -4.134 -7.269 1.00 0.49 H new ATOM 0 HD2 LYS A 57 5.931 -3.297 -4.877 1.00 0.77 H new ATOM 0 HD3 LYS A 57 5.347 -4.665 -5.805 1.00 0.77 H new ATOM 0 HE2 LYS A 57 8.143 -4.406 -4.623 1.00 0.60 H new ATOM 0 HE3 LYS A 57 6.838 -5.350 -3.933 1.00 0.60 H new ATOM 0 HZ1 LYS A 57 8.102 -6.873 -5.121 1.00 0.82 H new ATOM 0 HZ2 LYS A 57 6.805 -6.553 -6.169 1.00 0.82 H new ATOM 0 HZ3 LYS A 57 8.319 -5.836 -6.448 1.00 0.82 H new ATOM 473 N VAL A 58 9.714 0.058 -5.244 1.00 0.25 N ATOM 474 CA VAL A 58 10.434 1.279 -5.589 1.00 0.23 C ATOM 475 C VAL A 58 11.941 1.127 -5.416 1.00 0.22 C ATOM 476 O VAL A 58 12.697 1.276 -6.380 1.00 0.25 O ATOM 477 CB VAL A 58 9.940 2.478 -4.751 1.00 0.26 C ATOM 478 CG1 VAL A 58 10.792 3.712 -5.003 1.00 0.31 C ATOM 479 CG2 VAL A 58 8.485 2.774 -5.061 1.00 0.33 C ATOM 0 H VAL A 58 9.312 0.053 -4.306 1.00 0.25 H new ATOM 0 HA VAL A 58 10.227 1.468 -6.642 1.00 0.23 H new ATOM 0 HB VAL A 58 10.031 2.212 -3.698 1.00 0.26 H new ATOM 0 HG11 VAL A 58 10.420 4.540 -4.399 1.00 0.31 H new ATOM 0 HG12 VAL A 58 11.827 3.501 -4.732 1.00 0.31 H new ATOM 0 HG13 VAL A 58 10.740 3.980 -6.058 1.00 0.31 H new ATOM 0 HG21 VAL A 58 8.151 3.622 -4.463 1.00 0.33 H new ATOM 0 HG22 VAL A 58 8.380 3.013 -6.119 1.00 0.33 H new ATOM 0 HG23 VAL A 58 7.878 1.901 -4.824 1.00 0.33 H new ATOM 489 N CYS A 59 12.389 0.828 -4.205 1.00 0.24 N ATOM 490 CA CYS A 59 13.818 0.813 -3.939 1.00 0.30 C ATOM 491 C CYS A 59 14.330 -0.586 -3.609 1.00 0.30 C ATOM 492 O CYS A 59 15.365 -1.013 -4.126 1.00 0.38 O ATOM 493 CB CYS A 59 14.147 1.774 -2.800 1.00 0.39 C ATOM 494 SG CYS A 59 15.916 1.968 -2.473 1.00 0.50 S ATOM 0 H CYS A 59 11.797 0.597 -3.407 1.00 0.24 H new ATOM 0 HA CYS A 59 14.322 1.136 -4.850 1.00 0.30 H new ATOM 0 HB2 CYS A 59 13.723 2.751 -3.032 1.00 0.39 H new ATOM 0 HB3 CYS A 59 13.658 1.422 -1.891 1.00 0.39 H new ATOM 0 HG CYS A 59 16.087 2.804 -1.492 1.00 0.50 H new ATOM 499 N GLY A 60 13.616 -1.299 -2.754 1.00 0.28 N ATOM 500 CA GLY A 60 14.045 -2.632 -2.381 1.00 0.36 C ATOM 501 C GLY A 60 13.988 -2.839 -0.886 1.00 0.39 C ATOM 502 O GLY A 60 15.022 -2.950 -0.226 1.00 0.59 O ATOM 0 H GLY A 60 12.752 -0.983 -2.313 1.00 0.28 H new ATOM 0 HA2 GLY A 60 13.412 -3.369 -2.875 1.00 0.36 H new ATOM 0 HA3 GLY A 60 15.063 -2.799 -2.733 1.00 0.36 H new ATOM 506 N ALA A 61 12.783 -2.874 -0.350 1.00 0.30 N ATOM 507 CA ALA A 61 12.579 -2.988 1.085 1.00 0.31 C ATOM 508 C ALA A 61 11.147 -3.408 1.365 1.00 0.28 C ATOM 509 O ALA A 61 10.424 -3.789 0.447 1.00 0.32 O ATOM 510 CB ALA A 61 12.890 -1.660 1.761 1.00 0.33 C ATOM 0 H ALA A 61 11.920 -2.825 -0.892 1.00 0.30 H new ATOM 0 HA ALA A 61 13.251 -3.745 1.488 1.00 0.31 H new ATOM 0 HB1 ALA A 61 12.735 -1.754 2.836 1.00 0.33 H new ATOM 0 HB2 ALA A 61 13.927 -1.387 1.567 1.00 0.33 H new ATOM 0 HB3 ALA A 61 12.231 -0.887 1.365 1.00 0.33 H new ATOM 516 N GLN A 62 10.746 -3.371 2.622 1.00 0.27 N ATOM 517 CA GLN A 62 9.369 -3.647 2.979 1.00 0.27 C ATOM 518 C GLN A 62 8.617 -2.344 3.197 1.00 0.27 C ATOM 519 O GLN A 62 8.946 -1.569 4.096 1.00 0.52 O ATOM 520 CB GLN A 62 9.286 -4.515 4.230 1.00 0.30 C ATOM 521 CG GLN A 62 7.867 -4.935 4.573 1.00 0.37 C ATOM 522 CD GLN A 62 7.801 -5.788 5.818 1.00 0.42 C ATOM 523 OE1 GLN A 62 7.640 -5.276 6.926 1.00 0.82 O ATOM 524 NE2 GLN A 62 7.938 -7.091 5.647 1.00 1.34 N ATOM 0 H GLN A 62 11.354 -3.153 3.411 1.00 0.27 H new ATOM 0 HA GLN A 62 8.909 -4.195 2.157 1.00 0.27 H new ATOM 0 HB2 GLN A 62 9.897 -5.406 4.088 1.00 0.30 H new ATOM 0 HB3 GLN A 62 9.710 -3.969 5.072 1.00 0.30 H new ATOM 0 HG2 GLN A 62 7.252 -4.046 4.713 1.00 0.37 H new ATOM 0 HG3 GLN A 62 7.442 -5.488 3.735 1.00 0.37 H new ATOM 0 HE21 GLN A 62 8.069 -7.471 4.710 1.00 1.34 H new ATOM 0 HE22 GLN A 62 7.912 -7.717 6.452 1.00 1.34 H new ATOM 533 N ALA A 63 7.610 -2.108 2.379 1.00 0.15 N ATOM 534 CA ALA A 63 6.819 -0.900 2.482 1.00 0.14 C ATOM 535 C ALA A 63 5.606 -1.137 3.365 1.00 0.14 C ATOM 536 O ALA A 63 4.987 -2.200 3.318 1.00 0.22 O ATOM 537 CB ALA A 63 6.387 -0.426 1.108 1.00 0.18 C ATOM 0 H ALA A 63 7.320 -2.741 1.633 1.00 0.15 H new ATOM 0 HA ALA A 63 7.434 -0.123 2.936 1.00 0.14 H new ATOM 0 HB1 ALA A 63 5.794 0.483 1.207 1.00 0.18 H new ATOM 0 HB2 ALA A 63 7.268 -0.220 0.500 1.00 0.18 H new ATOM 0 HB3 ALA A 63 5.788 -1.200 0.628 1.00 0.18 H new ATOM 543 N LEU A 64 5.265 -0.153 4.171 1.00 0.12 N ATOM 544 CA LEU A 64 4.120 -0.277 5.047 1.00 0.13 C ATOM 545 C LEU A 64 2.909 0.403 4.430 1.00 0.12 C ATOM 546 O LEU A 64 3.013 1.491 3.862 1.00 0.13 O ATOM 547 CB LEU A 64 4.433 0.312 6.421 1.00 0.17 C ATOM 548 CG LEU A 64 5.548 -0.404 7.189 1.00 0.21 C ATOM 549 CD1 LEU A 64 5.782 0.259 8.535 1.00 0.27 C ATOM 550 CD2 LEU A 64 5.212 -1.880 7.371 1.00 0.25 C ATOM 0 H LEU A 64 5.761 0.736 4.237 1.00 0.12 H new ATOM 0 HA LEU A 64 3.890 -1.335 5.176 1.00 0.13 H new ATOM 0 HB2 LEU A 64 4.711 1.359 6.297 1.00 0.17 H new ATOM 0 HB3 LEU A 64 3.525 0.292 7.024 1.00 0.17 H new ATOM 0 HG LEU A 64 6.466 -0.330 6.606 1.00 0.21 H new ATOM 0 HD11 LEU A 64 6.578 -0.264 9.065 1.00 0.27 H new ATOM 0 HD12 LEU A 64 6.070 1.299 8.383 1.00 0.27 H new ATOM 0 HD13 LEU A 64 4.866 0.219 9.124 1.00 0.27 H new ATOM 0 HD21 LEU A 64 6.016 -2.371 7.919 1.00 0.25 H new ATOM 0 HD22 LEU A 64 4.281 -1.975 7.930 1.00 0.25 H new ATOM 0 HD23 LEU A 64 5.098 -2.350 6.394 1.00 0.25 H new ATOM 562 N LEU A 65 1.776 -0.268 4.521 1.00 0.12 N ATOM 563 CA LEU A 65 0.531 0.235 3.970 1.00 0.13 C ATOM 564 C LEU A 65 0.057 1.431 4.789 1.00 0.15 C ATOM 565 O LEU A 65 -0.171 1.316 5.993 1.00 0.23 O ATOM 566 CB LEU A 65 -0.501 -0.905 3.961 1.00 0.18 C ATOM 567 CG LEU A 65 -1.871 -0.617 3.321 1.00 0.26 C ATOM 568 CD1 LEU A 65 -2.780 0.143 4.276 1.00 0.34 C ATOM 569 CD2 LEU A 65 -1.710 0.150 2.020 1.00 0.26 C ATOM 0 H LEU A 65 1.692 -1.176 4.978 1.00 0.12 H new ATOM 0 HA LEU A 65 0.671 0.577 2.944 1.00 0.13 H new ATOM 0 HB2 LEU A 65 -0.059 -1.755 3.441 1.00 0.18 H new ATOM 0 HB3 LEU A 65 -0.670 -1.214 4.992 1.00 0.18 H new ATOM 0 HG LEU A 65 -2.339 -1.577 3.102 1.00 0.26 H new ATOM 0 HD11 LEU A 65 -3.739 0.331 3.794 1.00 0.34 H new ATOM 0 HD12 LEU A 65 -2.937 -0.449 5.178 1.00 0.34 H new ATOM 0 HD13 LEU A 65 -2.316 1.093 4.542 1.00 0.34 H new ATOM 0 HD21 LEU A 65 -2.692 0.342 1.587 1.00 0.26 H new ATOM 0 HD22 LEU A 65 -1.209 1.098 2.216 1.00 0.26 H new ATOM 0 HD23 LEU A 65 -1.114 -0.438 1.322 1.00 0.26 H new ATOM 581 N VAL A 66 -0.073 2.576 4.137 1.00 0.20 N ATOM 582 CA VAL A 66 -0.437 3.802 4.824 1.00 0.31 C ATOM 583 C VAL A 66 -1.813 4.293 4.389 1.00 0.42 C ATOM 584 O VAL A 66 -2.166 4.209 3.211 1.00 0.53 O ATOM 585 CB VAL A 66 0.608 4.918 4.589 1.00 0.39 C ATOM 586 CG1 VAL A 66 1.951 4.526 5.185 1.00 0.91 C ATOM 587 CG2 VAL A 66 0.759 5.226 3.105 1.00 0.72 C ATOM 0 H VAL A 66 0.069 2.680 3.132 1.00 0.20 H new ATOM 0 HA VAL A 66 -0.465 3.569 5.889 1.00 0.31 H new ATOM 0 HB VAL A 66 0.252 5.819 5.088 1.00 0.39 H new ATOM 0 HG11 VAL A 66 2.673 5.323 5.010 1.00 0.91 H new ATOM 0 HG12 VAL A 66 1.840 4.366 6.257 1.00 0.91 H new ATOM 0 HG13 VAL A 66 2.303 3.608 4.715 1.00 0.91 H new ATOM 0 HG21 VAL A 66 1.500 6.014 2.971 1.00 0.72 H new ATOM 0 HG22 VAL A 66 1.084 4.329 2.578 1.00 0.72 H new ATOM 0 HG23 VAL A 66 -0.199 5.556 2.703 1.00 0.72 H new ATOM 597 N ASP A 67 -2.587 4.770 5.361 1.00 0.51 N ATOM 598 CA ASP A 67 -3.904 5.361 5.114 1.00 0.67 C ATOM 599 C ASP A 67 -4.798 4.454 4.276 1.00 0.71 C ATOM 600 O ASP A 67 -5.416 4.891 3.303 1.00 0.95 O ATOM 601 CB ASP A 67 -3.766 6.737 4.454 1.00 0.86 C ATOM 602 CG ASP A 67 -3.380 7.815 5.445 1.00 1.43 C ATOM 603 OD1 ASP A 67 -4.273 8.353 6.130 1.00 1.54 O ATOM 604 OD2 ASP A 67 -2.177 8.135 5.544 1.00 1.96 O ATOM 0 H ASP A 67 -2.320 4.758 6.345 1.00 0.51 H new ATOM 0 HA ASP A 67 -4.386 5.481 6.084 1.00 0.67 H new ATOM 0 HB2 ASP A 67 -3.015 6.686 3.666 1.00 0.86 H new ATOM 0 HB3 ASP A 67 -4.709 7.005 3.978 1.00 0.86 H new ATOM 609 N GLY A 68 -4.871 3.189 4.661 1.00 0.70 N ATOM 610 CA GLY A 68 -5.751 2.263 3.982 1.00 0.81 C ATOM 611 C GLY A 68 -6.372 1.275 4.934 1.00 0.82 C ATOM 612 O GLY A 68 -6.132 1.322 6.144 1.00 1.47 O ATOM 0 H GLY A 68 -4.336 2.788 5.431 1.00 0.70 H new ATOM 0 HA2 GLY A 68 -6.538 2.818 3.471 1.00 0.81 H new ATOM 0 HA3 GLY A 68 -5.191 1.726 3.216 1.00 0.81 H new ATOM 616 N ASP A 69 -7.168 0.384 4.380 1.00 1.33 N ATOM 617 CA ASP A 69 -7.833 -0.660 5.139 1.00 1.60 C ATOM 618 C ASP A 69 -8.416 -1.658 4.164 1.00 1.44 C ATOM 619 O ASP A 69 -8.036 -2.826 4.139 1.00 2.01 O ATOM 620 CB ASP A 69 -8.944 -0.077 6.019 1.00 1.97 C ATOM 621 CG ASP A 69 -9.665 -1.142 6.821 1.00 2.65 C ATOM 622 OD1 ASP A 69 -9.220 -1.445 7.946 1.00 3.03 O ATOM 623 OD2 ASP A 69 -10.683 -1.678 6.333 1.00 3.25 O ATOM 0 H ASP A 69 -7.375 0.362 3.381 1.00 1.33 H new ATOM 0 HA ASP A 69 -7.111 -1.146 5.795 1.00 1.60 H new ATOM 0 HB2 ASP A 69 -8.516 0.659 6.700 1.00 1.97 H new ATOM 0 HB3 ASP A 69 -9.663 0.450 5.391 1.00 1.97 H new ATOM 628 N GLY A 70 -9.318 -1.167 3.333 1.00 1.06 N ATOM 629 CA GLY A 70 -9.904 -1.994 2.310 1.00 0.95 C ATOM 630 C GLY A 70 -10.142 -1.230 1.027 1.00 0.84 C ATOM 631 O GLY A 70 -9.487 -1.495 0.022 1.00 0.97 O ATOM 0 H GLY A 70 -9.655 -0.204 3.351 1.00 1.06 H new ATOM 0 HA2 GLY A 70 -9.248 -2.842 2.110 1.00 0.95 H new ATOM 0 HA3 GLY A 70 -10.849 -2.400 2.670 1.00 0.95 H new ATOM 635 N PRO A 71 -11.080 -0.272 1.026 1.00 0.83 N ATOM 636 CA PRO A 71 -11.314 0.584 -0.137 1.00 0.85 C ATOM 637 C PRO A 71 -10.071 1.384 -0.508 1.00 0.75 C ATOM 638 O PRO A 71 -9.515 2.117 0.319 1.00 0.86 O ATOM 639 CB PRO A 71 -12.440 1.519 0.313 1.00 1.08 C ATOM 640 CG PRO A 71 -12.448 1.431 1.802 1.00 1.24 C ATOM 641 CD PRO A 71 -11.996 0.041 2.132 1.00 1.05 C ATOM 0 HA PRO A 71 -11.566 0.005 -1.026 1.00 0.85 H new ATOM 0 HB2 PRO A 71 -12.260 2.541 -0.020 1.00 1.08 H new ATOM 0 HB3 PRO A 71 -13.398 1.211 -0.105 1.00 1.08 H new ATOM 0 HG2 PRO A 71 -11.781 2.173 2.241 1.00 1.24 H new ATOM 0 HG3 PRO A 71 -13.445 1.623 2.200 1.00 1.24 H new ATOM 0 HD2 PRO A 71 -11.494 -0.003 3.098 1.00 1.05 H new ATOM 0 HD3 PRO A 71 -12.832 -0.657 2.175 1.00 1.05 H new ATOM 649 N GLU A 72 -9.634 1.231 -1.750 1.00 0.70 N ATOM 650 CA GLU A 72 -8.470 1.948 -2.240 1.00 0.65 C ATOM 651 C GLU A 72 -8.739 3.440 -2.253 1.00 0.88 C ATOM 652 O GLU A 72 -9.811 3.874 -2.685 1.00 1.92 O ATOM 653 CB GLU A 72 -8.113 1.522 -3.662 1.00 0.66 C ATOM 654 CG GLU A 72 -7.947 0.032 -3.865 1.00 0.62 C ATOM 655 CD GLU A 72 -7.603 -0.295 -5.300 1.00 0.51 C ATOM 656 OE1 GLU A 72 -8.523 -0.306 -6.141 1.00 0.55 O ATOM 657 OE2 GLU A 72 -6.411 -0.515 -5.601 1.00 0.61 O ATOM 0 H GLU A 72 -10.070 0.615 -2.436 1.00 0.70 H new ATOM 0 HA GLU A 72 -7.642 1.713 -1.571 1.00 0.65 H new ATOM 0 HB2 GLU A 72 -8.890 1.880 -4.337 1.00 0.66 H new ATOM 0 HB3 GLU A 72 -7.186 2.017 -3.951 1.00 0.66 H new ATOM 0 HG2 GLU A 72 -7.162 -0.341 -3.207 1.00 0.62 H new ATOM 0 HG3 GLU A 72 -8.868 -0.480 -3.584 1.00 0.62 H new ATOM 664 N GLU A 73 -7.778 4.213 -1.761 1.00 0.69 N ATOM 665 CA GLU A 73 -7.794 5.661 -1.924 1.00 0.74 C ATOM 666 C GLU A 73 -8.944 6.299 -1.142 1.00 0.83 C ATOM 667 O GLU A 73 -9.392 7.401 -1.461 1.00 1.12 O ATOM 668 CB GLU A 73 -7.906 5.977 -3.416 1.00 0.88 C ATOM 669 CG GLU A 73 -7.524 7.388 -3.812 1.00 1.10 C ATOM 670 CD GLU A 73 -7.731 7.611 -5.291 1.00 1.10 C ATOM 671 OE1 GLU A 73 -7.090 6.910 -6.100 1.00 1.25 O ATOM 672 OE2 GLU A 73 -8.500 8.525 -5.652 1.00 1.65 O ATOM 0 H GLU A 73 -6.974 3.858 -1.243 1.00 0.69 H new ATOM 0 HA GLU A 73 -6.871 6.081 -1.524 1.00 0.74 H new ATOM 0 HB2 GLU A 73 -7.274 5.280 -3.966 1.00 0.88 H new ATOM 0 HB3 GLU A 73 -8.933 5.794 -3.733 1.00 0.88 H new ATOM 0 HG2 GLU A 73 -8.122 8.103 -3.246 1.00 1.10 H new ATOM 0 HG3 GLU A 73 -6.481 7.571 -3.556 1.00 1.10 H new ATOM 679 N LYS A 74 -9.425 5.598 -0.119 1.00 0.97 N ATOM 680 CA LYS A 74 -10.481 6.131 0.732 1.00 1.09 C ATOM 681 C LYS A 74 -9.970 7.346 1.490 1.00 1.20 C ATOM 682 O LYS A 74 -10.699 8.310 1.718 1.00 1.36 O ATOM 683 CB LYS A 74 -10.976 5.072 1.722 1.00 1.26 C ATOM 684 CG LYS A 74 -12.079 5.579 2.640 1.00 1.52 C ATOM 685 CD LYS A 74 -12.552 4.505 3.606 1.00 1.32 C ATOM 686 CE LYS A 74 -13.705 4.999 4.464 1.00 2.05 C ATOM 687 NZ LYS A 74 -14.886 5.371 3.641 1.00 2.48 N ATOM 0 H LYS A 74 -9.102 4.665 0.139 1.00 0.97 H new ATOM 0 HA LYS A 74 -11.317 6.423 0.096 1.00 1.09 H new ATOM 0 HB2 LYS A 74 -11.342 4.208 1.167 1.00 1.26 H new ATOM 0 HB3 LYS A 74 -10.137 4.729 2.328 1.00 1.26 H new ATOM 0 HG2 LYS A 74 -11.716 6.439 3.203 1.00 1.52 H new ATOM 0 HG3 LYS A 74 -12.921 5.923 2.040 1.00 1.52 H new ATOM 0 HD2 LYS A 74 -12.864 3.623 3.047 1.00 1.32 H new ATOM 0 HD3 LYS A 74 -11.725 4.200 4.247 1.00 1.32 H new ATOM 0 HE2 LYS A 74 -13.988 4.223 5.175 1.00 2.05 H new ATOM 0 HE3 LYS A 74 -13.381 5.862 5.046 1.00 2.05 H new ATOM 0 HZ1 LYS A 74 -15.729 5.424 4.248 1.00 2.48 H new ATOM 0 HZ2 LYS A 74 -14.721 6.296 3.195 1.00 2.48 H new ATOM 0 HZ3 LYS A 74 -15.035 4.653 2.903 1.00 2.48 H new ATOM 701 N LYS A 75 -8.705 7.289 1.873 1.00 1.27 N ATOM 702 CA LYS A 75 -8.069 8.380 2.582 1.00 1.54 C ATOM 703 C LYS A 75 -7.089 9.081 1.653 1.00 1.88 C ATOM 704 O LYS A 75 -5.991 8.533 1.425 1.00 2.30 O ATOM 705 CB LYS A 75 -7.340 7.857 3.824 1.00 1.93 C ATOM 706 CG LYS A 75 -8.228 7.071 4.778 1.00 2.79 C ATOM 707 CD LYS A 75 -9.354 7.921 5.351 1.00 3.73 C ATOM 708 CE LYS A 75 -8.830 9.004 6.282 1.00 4.55 C ATOM 709 NZ LYS A 75 -9.935 9.802 6.881 1.00 4.92 N ATOM 710 OXT LYS A 75 -7.427 10.164 1.136 1.00 2.55 O ATOM 0 H LYS A 75 -8.096 6.489 1.701 1.00 1.27 H new ATOM 0 HA LYS A 75 -8.831 9.089 2.906 1.00 1.54 H new ATOM 0 HB2 LYS A 75 -6.513 7.221 3.507 1.00 1.93 H new ATOM 0 HB3 LYS A 75 -6.906 8.701 4.360 1.00 1.93 H new ATOM 0 HG2 LYS A 75 -8.653 6.215 4.254 1.00 2.79 H new ATOM 0 HG3 LYS A 75 -7.622 6.677 5.594 1.00 2.79 H new ATOM 0 HD2 LYS A 75 -9.912 8.382 4.536 1.00 3.73 H new ATOM 0 HD3 LYS A 75 -10.051 7.282 5.893 1.00 3.73 H new ATOM 0 HE2 LYS A 75 -8.241 8.546 7.076 1.00 4.55 H new ATOM 0 HE3 LYS A 75 -8.162 9.665 5.730 1.00 4.55 H new ATOM 0 HZ1 LYS A 75 -9.537 10.529 7.509 1.00 4.92 H new ATOM 0 HZ2 LYS A 75 -10.482 10.260 6.124 1.00 4.92 H new ATOM 0 HZ3 LYS A 75 -10.558 9.175 7.429 1.00 4.92 H new TER 724 LYS A 75