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 K(o=0,f=-0.58) USER MOD Single : A 32 TYR OH : rot 19:sc= 0.265 USER MOD Single : A 34 CYS SG : rot 180:sc= -0.225 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -1.11 K(o=-1.1,f=-0.34) USER MOD Single : A 42 MET CE :methyl -150:sc= -0.254 (180deg=-2.14) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 56 CYS SG : rot 180:sc= 1.3 USER MOD Single : A 57 LYS NZ :NH3+ -177:sc= 1.26 (180deg=1.21) USER MOD Single : A 59 CYS SG : rot 140:sc= -1.32 USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 LYS NZ :NH3+ -167:sc= -0.0708 (180deg=-0.332) USER MOD Single : A 75 LYS NZ :NH3+ 151:sc= 2.24 (180deg=1.36) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 28 -9.184 5.656 -6.248 1.00 0.85 N ATOM 2 CA GLN A 28 -9.200 4.266 -5.733 1.00 0.69 C ATOM 3 C GLN A 28 -7.857 3.587 -5.971 1.00 0.59 C ATOM 4 O GLN A 28 -7.701 2.801 -6.903 1.00 0.59 O ATOM 5 CB GLN A 28 -10.315 3.456 -6.398 1.00 0.73 C ATOM 6 CG GLN A 28 -11.711 3.939 -6.049 1.00 1.19 C ATOM 7 CD GLN A 28 -12.792 3.093 -6.686 1.00 1.20 C ATOM 8 OE1 GLN A 28 -12.607 2.543 -7.771 1.00 1.57 O ATOM 9 NE2 GLN A 28 -13.927 2.979 -6.019 1.00 1.70 N ATOM 0 HA GLN A 28 -9.387 4.309 -4.660 1.00 0.69 H new ATOM 0 HB2 GLN A 28 -10.186 3.496 -7.480 1.00 0.73 H new ATOM 0 HB3 GLN A 28 -10.218 2.411 -6.104 1.00 0.73 H new ATOM 0 HG2 GLN A 28 -11.836 3.928 -4.966 1.00 1.19 H new ATOM 0 HG3 GLN A 28 -11.826 4.974 -6.372 1.00 1.19 H new ATOM 0 HE21 GLN A 28 -14.041 3.451 -5.122 1.00 1.70 H new ATOM 0 HE22 GLN A 28 -14.689 2.419 -6.401 1.00 1.70 H new ATOM 20 N ALA A 29 -6.877 3.925 -5.149 1.00 0.55 N ATOM 21 CA ALA A 29 -5.575 3.281 -5.203 1.00 0.47 C ATOM 22 C ALA A 29 -5.024 3.111 -3.799 1.00 0.40 C ATOM 23 O ALA A 29 -5.229 3.977 -2.946 1.00 0.52 O ATOM 24 CB ALA A 29 -4.616 4.098 -6.053 1.00 0.55 C ATOM 0 H ALA A 29 -6.960 4.646 -4.432 1.00 0.55 H new ATOM 0 HA ALA A 29 -5.686 2.297 -5.659 1.00 0.47 H new ATOM 0 HB1 ALA A 29 -3.645 3.603 -6.084 1.00 0.55 H new ATOM 0 HB2 ALA A 29 -5.011 4.186 -7.065 1.00 0.55 H new ATOM 0 HB3 ALA A 29 -4.503 5.092 -5.620 1.00 0.55 H new ATOM 30 N VAL A 30 -4.349 2.001 -3.547 1.00 0.27 N ATOM 31 CA VAL A 30 -3.717 1.793 -2.255 1.00 0.21 C ATOM 32 C VAL A 30 -2.314 2.390 -2.282 1.00 0.22 C ATOM 33 O VAL A 30 -1.639 2.363 -3.316 1.00 0.33 O ATOM 34 CB VAL A 30 -3.647 0.294 -1.856 1.00 0.17 C ATOM 35 CG1 VAL A 30 -4.973 -0.402 -2.119 1.00 0.15 C ATOM 36 CG2 VAL A 30 -2.516 -0.422 -2.569 1.00 0.24 C ATOM 0 H VAL A 30 -4.225 1.238 -4.212 1.00 0.27 H new ATOM 0 HA VAL A 30 -4.330 2.291 -1.504 1.00 0.21 H new ATOM 0 HB VAL A 30 -3.443 0.252 -0.786 1.00 0.17 H new ATOM 0 HG11 VAL A 30 -4.897 -1.451 -1.831 1.00 0.15 H new ATOM 0 HG12 VAL A 30 -5.758 0.079 -1.535 1.00 0.15 H new ATOM 0 HG13 VAL A 30 -5.216 -0.334 -3.179 1.00 0.15 H new ATOM 0 HG21 VAL A 30 -2.499 -1.468 -2.265 1.00 0.24 H new ATOM 0 HG22 VAL A 30 -2.668 -0.360 -3.647 1.00 0.24 H new ATOM 0 HG23 VAL A 30 -1.567 0.047 -2.309 1.00 0.24 H new ATOM 46 N GLU A 31 -1.881 2.942 -1.165 1.00 0.15 N ATOM 47 CA GLU A 31 -0.583 3.587 -1.100 1.00 0.18 C ATOM 48 C GLU A 31 0.304 2.906 -0.069 1.00 0.11 C ATOM 49 O GLU A 31 -0.088 2.708 1.082 1.00 0.16 O ATOM 50 CB GLU A 31 -0.745 5.069 -0.767 1.00 0.30 C ATOM 51 CG GLU A 31 0.545 5.871 -0.865 1.00 1.31 C ATOM 52 CD GLU A 31 0.342 7.336 -0.537 1.00 1.37 C ATOM 53 OE1 GLU A 31 -0.023 8.111 -1.447 1.00 1.60 O ATOM 54 OE2 GLU A 31 0.543 7.724 0.634 1.00 1.74 O ATOM 0 H GLU A 31 -2.407 2.957 -0.292 1.00 0.15 H new ATOM 0 HA GLU A 31 -0.105 3.498 -2.075 1.00 0.18 H new ATOM 0 HB2 GLU A 31 -1.483 5.504 -1.441 1.00 0.30 H new ATOM 0 HB3 GLU A 31 -1.143 5.162 0.244 1.00 0.30 H new ATOM 0 HG2 GLU A 31 1.285 5.449 -0.185 1.00 1.31 H new ATOM 0 HG3 GLU A 31 0.950 5.780 -1.873 1.00 1.31 H new ATOM 61 N TYR A 32 1.495 2.545 -0.498 1.00 0.15 N ATOM 62 CA TYR A 32 2.472 1.916 0.374 1.00 0.14 C ATOM 63 C TYR A 32 3.665 2.840 0.564 1.00 0.15 C ATOM 64 O TYR A 32 4.100 3.494 -0.381 1.00 0.18 O ATOM 65 CB TYR A 32 2.941 0.576 -0.203 1.00 0.18 C ATOM 66 CG TYR A 32 1.939 -0.551 -0.065 1.00 0.17 C ATOM 67 CD1 TYR A 32 1.807 -1.263 1.121 1.00 0.17 C ATOM 68 CD2 TYR A 32 1.119 -0.898 -1.129 1.00 0.20 C ATOM 69 CE1 TYR A 32 0.887 -2.291 1.239 1.00 0.19 C ATOM 70 CE2 TYR A 32 0.198 -1.920 -1.019 1.00 0.21 C ATOM 71 CZ TYR A 32 0.110 -2.630 0.213 1.00 0.20 C ATOM 72 OH TYR A 32 -0.832 -3.635 0.269 1.00 0.23 O ATOM 0 H TYR A 32 1.815 2.677 -1.457 1.00 0.15 H new ATOM 0 HA TYR A 32 1.999 1.728 1.338 1.00 0.14 H new ATOM 0 HB2 TYR A 32 3.174 0.711 -1.259 1.00 0.18 H new ATOM 0 HB3 TYR A 32 3.867 0.285 0.293 1.00 0.18 H new ATOM 0 HD1 TYR A 32 2.432 -1.010 1.965 1.00 0.17 H new ATOM 0 HD2 TYR A 32 1.203 -0.358 -2.061 1.00 0.20 H new ATOM 0 HE1 TYR A 32 0.799 -2.824 2.174 1.00 0.19 H new ATOM 0 HE2 TYR A 32 -0.443 -2.176 -1.850 1.00 0.21 H new ATOM 0 HH TYR A 32 -1.047 -3.830 1.205 1.00 0.23 H new ATOM 82 N ALA A 33 4.175 2.910 1.783 1.00 0.14 N ATOM 83 CA ALA A 33 5.337 3.734 2.078 1.00 0.15 C ATOM 84 C ALA A 33 6.497 2.864 2.549 1.00 0.25 C ATOM 85 O ALA A 33 6.385 2.169 3.560 1.00 0.35 O ATOM 86 CB ALA A 33 4.986 4.782 3.120 1.00 0.18 C ATOM 0 H ALA A 33 3.802 2.405 2.587 1.00 0.14 H new ATOM 0 HA ALA A 33 5.646 4.248 1.168 1.00 0.15 H new ATOM 0 HB1 ALA A 33 5.864 5.392 3.332 1.00 0.18 H new ATOM 0 HB2 ALA A 33 4.185 5.417 2.742 1.00 0.18 H new ATOM 0 HB3 ALA A 33 4.657 4.289 4.035 1.00 0.18 H new ATOM 92 N CYS A 34 7.605 2.896 1.820 1.00 0.28 N ATOM 93 CA CYS A 34 8.728 2.009 2.101 1.00 0.42 C ATOM 94 C CYS A 34 9.588 2.524 3.250 1.00 0.43 C ATOM 95 O CYS A 34 9.403 3.645 3.731 1.00 0.44 O ATOM 96 CB CYS A 34 9.591 1.832 0.856 1.00 0.49 C ATOM 97 SG CYS A 34 10.499 3.316 0.379 1.00 1.55 S ATOM 0 H CYS A 34 7.751 3.525 1.031 1.00 0.28 H new ATOM 0 HA CYS A 34 8.311 1.047 2.397 1.00 0.42 H new ATOM 0 HB2 CYS A 34 10.301 1.024 1.030 1.00 0.49 H new ATOM 0 HB3 CYS A 34 8.955 1.524 0.026 1.00 0.49 H new ATOM 0 HG CYS A 34 11.204 3.070 -0.685 1.00 1.55 H new ATOM 102 N GLU A 35 10.535 1.694 3.677 1.00 0.57 N ATOM 103 CA GLU A 35 11.481 2.060 4.725 1.00 0.65 C ATOM 104 C GLU A 35 12.383 3.207 4.272 1.00 0.62 C ATOM 105 O GLU A 35 12.955 3.926 5.092 1.00 0.72 O ATOM 106 CB GLU A 35 12.340 0.851 5.098 1.00 0.85 C ATOM 107 CG GLU A 35 11.539 -0.344 5.582 1.00 0.89 C ATOM 108 CD GLU A 35 12.401 -1.565 5.824 1.00 1.21 C ATOM 109 OE1 GLU A 35 12.688 -2.300 4.852 1.00 1.99 O ATOM 110 OE2 GLU A 35 12.797 -1.799 6.985 1.00 1.46 O ATOM 0 H GLU A 35 10.668 0.752 3.308 1.00 0.57 H new ATOM 0 HA GLU A 35 10.913 2.388 5.595 1.00 0.65 H new ATOM 0 HB2 GLU A 35 12.929 0.554 4.230 1.00 0.85 H new ATOM 0 HB3 GLU A 35 13.044 1.144 5.877 1.00 0.85 H new ATOM 0 HG2 GLU A 35 11.022 -0.080 6.505 1.00 0.89 H new ATOM 0 HG3 GLU A 35 10.773 -0.585 4.845 1.00 0.89 H new ATOM 117 N LYS A 36 12.493 3.378 2.960 1.00 0.56 N ATOM 118 CA LYS A 36 13.338 4.415 2.379 1.00 0.66 C ATOM 119 C LYS A 36 12.588 5.737 2.275 1.00 0.64 C ATOM 120 O LYS A 36 13.131 6.738 1.804 1.00 0.85 O ATOM 121 CB LYS A 36 13.832 3.976 0.998 1.00 0.74 C ATOM 122 CG LYS A 36 15.214 3.337 1.011 1.00 1.12 C ATOM 123 CD LYS A 36 15.294 2.149 1.959 1.00 1.10 C ATOM 124 CE LYS A 36 16.699 1.567 1.992 1.00 1.30 C ATOM 125 NZ LYS A 36 16.850 0.519 3.039 1.00 1.74 N ATOM 0 H LYS A 36 12.003 2.806 2.272 1.00 0.56 H new ATOM 0 HA LYS A 36 14.196 4.564 3.034 1.00 0.66 H new ATOM 0 HB2 LYS A 36 13.119 3.268 0.576 1.00 0.74 H new ATOM 0 HB3 LYS A 36 13.849 4.842 0.337 1.00 0.74 H new ATOM 0 HG2 LYS A 36 15.471 3.012 0.003 1.00 1.12 H new ATOM 0 HG3 LYS A 36 15.953 4.082 1.304 1.00 1.12 H new ATOM 0 HD2 LYS A 36 15.003 2.460 2.962 1.00 1.10 H new ATOM 0 HD3 LYS A 36 14.587 1.381 1.645 1.00 1.10 H new ATOM 0 HE2 LYS A 36 16.937 1.141 1.017 1.00 1.30 H new ATOM 0 HE3 LYS A 36 17.417 2.366 2.174 1.00 1.30 H new ATOM 0 HZ1 LYS A 36 17.823 0.151 3.024 1.00 1.74 H new ATOM 0 HZ2 LYS A 36 16.649 0.930 3.973 1.00 1.74 H new ATOM 0 HZ3 LYS A 36 16.184 -0.257 2.852 1.00 1.74 H new ATOM 139 N GLY A 37 11.338 5.731 2.713 1.00 0.50 N ATOM 140 CA GLY A 37 10.549 6.942 2.720 1.00 0.59 C ATOM 141 C GLY A 37 9.990 7.278 1.358 1.00 0.46 C ATOM 142 O GLY A 37 9.826 8.448 1.018 1.00 0.62 O ATOM 0 H GLY A 37 10.855 4.904 3.065 1.00 0.50 H new ATOM 0 HA2 GLY A 37 9.728 6.832 3.429 1.00 0.59 H new ATOM 0 HA3 GLY A 37 11.165 7.770 3.071 1.00 0.59 H new ATOM 146 N HIS A 38 9.713 6.260 0.564 1.00 0.30 N ATOM 147 CA HIS A 38 9.097 6.462 -0.733 1.00 0.33 C ATOM 148 C HIS A 38 7.697 5.866 -0.730 1.00 0.28 C ATOM 149 O HIS A 38 7.508 4.710 -0.350 1.00 0.40 O ATOM 150 CB HIS A 38 9.949 5.821 -1.832 1.00 0.53 C ATOM 151 CG HIS A 38 9.731 6.415 -3.191 1.00 1.15 C ATOM 152 ND1 HIS A 38 10.591 7.358 -3.708 1.00 1.74 N ATOM 153 CD2 HIS A 38 8.764 6.154 -4.101 1.00 2.06 C ATOM 154 CE1 HIS A 38 10.130 7.643 -4.916 1.00 2.22 C ATOM 155 NE2 HIS A 38 9.026 6.939 -5.194 1.00 2.52 N ATOM 0 H HIS A 38 9.905 5.285 0.795 1.00 0.30 H new ATOM 0 HA HIS A 38 9.028 7.531 -0.934 1.00 0.33 H new ATOM 0 HB2 HIS A 38 11.002 5.920 -1.567 1.00 0.53 H new ATOM 0 HB3 HIS A 38 9.730 4.754 -1.873 1.00 0.53 H new ATOM 0 HD2 HIS A 38 7.944 5.461 -3.988 1.00 2.06 H new ATOM 0 HE1 HIS A 38 10.586 8.352 -5.591 1.00 2.22 H new ATOM 0 HE2 HIS A 38 8.482 6.979 -6.056 1.00 2.52 H new ATOM 163 N ARG A 39 6.713 6.659 -1.118 1.00 0.22 N ATOM 164 CA ARG A 39 5.348 6.171 -1.212 1.00 0.18 C ATOM 165 C ARG A 39 5.023 5.838 -2.657 1.00 0.20 C ATOM 166 O ARG A 39 5.428 6.549 -3.576 1.00 0.31 O ATOM 167 CB ARG A 39 4.344 7.196 -0.692 1.00 0.21 C ATOM 168 CG ARG A 39 4.597 7.648 0.736 1.00 0.23 C ATOM 169 CD ARG A 39 3.466 8.531 1.237 1.00 0.36 C ATOM 170 NE ARG A 39 3.601 8.860 2.655 1.00 0.88 N ATOM 171 CZ ARG A 39 2.588 8.841 3.525 1.00 1.39 C ATOM 172 NH1 ARG A 39 1.367 8.496 3.128 1.00 1.52 N ATOM 173 NH2 ARG A 39 2.797 9.166 4.795 1.00 1.99 N ATOM 0 H ARG A 39 6.833 7.640 -1.372 1.00 0.22 H new ATOM 0 HA ARG A 39 5.271 5.277 -0.593 1.00 0.18 H new ATOM 0 HB2 ARG A 39 4.361 8.068 -1.345 1.00 0.21 H new ATOM 0 HB3 ARG A 39 3.342 6.771 -0.754 1.00 0.21 H new ATOM 0 HG2 ARG A 39 4.698 6.777 1.384 1.00 0.23 H new ATOM 0 HG3 ARG A 39 5.539 8.194 0.787 1.00 0.23 H new ATOM 0 HD2 ARG A 39 3.442 9.452 0.654 1.00 0.36 H new ATOM 0 HD3 ARG A 39 2.514 8.025 1.073 1.00 0.36 H new ATOM 0 HE ARG A 39 4.525 9.120 3.001 1.00 0.88 H new ATOM 0 HH11 ARG A 39 1.200 8.244 2.154 1.00 1.52 H new ATOM 0 HH12 ARG A 39 0.598 8.483 3.797 1.00 1.52 H new ATOM 0 HH21 ARG A 39 3.732 9.430 5.107 1.00 1.99 H new ATOM 0 HH22 ARG A 39 2.023 9.151 5.459 1.00 1.99 H new ATOM 187 N PHE A 40 4.289 4.764 -2.847 1.00 0.15 N ATOM 188 CA PHE A 40 3.897 4.326 -4.176 1.00 0.16 C ATOM 189 C PHE A 40 2.483 3.773 -4.155 1.00 0.14 C ATOM 190 O PHE A 40 2.016 3.281 -3.126 1.00 0.13 O ATOM 191 CB PHE A 40 4.882 3.281 -4.733 1.00 0.17 C ATOM 192 CG PHE A 40 5.156 2.105 -3.828 1.00 0.15 C ATOM 193 CD1 PHE A 40 5.972 2.241 -2.714 1.00 0.16 C ATOM 194 CD2 PHE A 40 4.618 0.857 -4.107 1.00 0.16 C ATOM 195 CE1 PHE A 40 6.238 1.161 -1.894 1.00 0.16 C ATOM 196 CE2 PHE A 40 4.884 -0.226 -3.291 1.00 0.18 C ATOM 197 CZ PHE A 40 5.694 -0.073 -2.185 1.00 0.17 C ATOM 0 H PHE A 40 3.947 4.170 -2.092 1.00 0.15 H new ATOM 0 HA PHE A 40 3.923 5.192 -4.838 1.00 0.16 H new ATOM 0 HB2 PHE A 40 4.492 2.907 -5.679 1.00 0.17 H new ATOM 0 HB3 PHE A 40 5.827 3.778 -4.952 1.00 0.17 H new ATOM 0 HD1 PHE A 40 6.405 3.204 -2.485 1.00 0.16 H new ATOM 0 HD2 PHE A 40 3.984 0.730 -4.972 1.00 0.16 H new ATOM 0 HE1 PHE A 40 6.870 1.283 -1.027 1.00 0.16 H new ATOM 0 HE2 PHE A 40 4.458 -1.192 -3.519 1.00 0.18 H new ATOM 0 HZ PHE A 40 5.902 -0.919 -1.547 1.00 0.17 H new ATOM 207 N GLU A 41 1.813 3.849 -5.292 1.00 0.15 N ATOM 208 CA GLU A 41 0.438 3.395 -5.397 1.00 0.15 C ATOM 209 C GLU A 41 0.391 2.026 -6.042 1.00 0.15 C ATOM 210 O GLU A 41 1.074 1.770 -7.034 1.00 0.22 O ATOM 211 CB GLU A 41 -0.394 4.379 -6.213 1.00 0.26 C ATOM 212 CG GLU A 41 -0.511 5.750 -5.575 1.00 1.02 C ATOM 213 CD GLU A 41 -1.169 6.750 -6.495 1.00 0.91 C ATOM 214 OE1 GLU A 41 -0.489 7.278 -7.395 1.00 1.11 O ATOM 215 OE2 GLU A 41 -2.378 7.009 -6.322 1.00 1.38 O ATOM 0 H GLU A 41 2.201 4.222 -6.158 1.00 0.15 H new ATOM 0 HA GLU A 41 0.019 3.334 -4.393 1.00 0.15 H new ATOM 0 HB2 GLU A 41 0.051 4.485 -7.203 1.00 0.26 H new ATOM 0 HB3 GLU A 41 -1.393 3.967 -6.355 1.00 0.26 H new ATOM 0 HG2 GLU A 41 -1.087 5.672 -4.653 1.00 1.02 H new ATOM 0 HG3 GLU A 41 0.482 6.108 -5.301 1.00 1.02 H new ATOM 222 N MET A 42 -0.414 1.155 -5.474 1.00 0.16 N ATOM 223 CA MET A 42 -0.488 -0.223 -5.915 1.00 0.25 C ATOM 224 C MET A 42 -1.926 -0.593 -6.241 1.00 0.22 C ATOM 225 O MET A 42 -2.858 -0.076 -5.625 1.00 0.19 O ATOM 226 CB MET A 42 0.067 -1.132 -4.819 1.00 0.36 C ATOM 227 CG MET A 42 1.556 -0.942 -4.575 1.00 0.45 C ATOM 228 SD MET A 42 2.567 -1.816 -5.775 1.00 0.41 S ATOM 229 CE MET A 42 2.154 -3.499 -5.337 1.00 0.62 C ATOM 0 H MET A 42 -1.034 1.380 -4.696 1.00 0.16 H new ATOM 0 HA MET A 42 0.108 -0.350 -6.819 1.00 0.25 H new ATOM 0 HB2 MET A 42 -0.473 -0.942 -3.891 1.00 0.36 H new ATOM 0 HB3 MET A 42 -0.120 -2.171 -5.090 1.00 0.36 H new ATOM 0 HG2 MET A 42 1.794 0.121 -4.610 1.00 0.45 H new ATOM 0 HG3 MET A 42 1.804 -1.291 -3.573 1.00 0.45 H new ATOM 0 HE1 MET A 42 3.002 -4.149 -5.552 1.00 0.62 H new ATOM 0 HE2 MET A 42 1.917 -3.551 -4.274 1.00 0.62 H new ATOM 0 HE3 MET A 42 1.291 -3.825 -5.917 1.00 0.62 H new ATOM 239 N PRO A 43 -2.131 -1.466 -7.233 1.00 0.29 N ATOM 240 CA PRO A 43 -3.468 -1.878 -7.635 1.00 0.30 C ATOM 241 C PRO A 43 -4.034 -2.990 -6.754 1.00 0.25 C ATOM 242 O PRO A 43 -3.442 -4.063 -6.621 1.00 0.30 O ATOM 243 CB PRO A 43 -3.252 -2.378 -9.061 1.00 0.43 C ATOM 244 CG PRO A 43 -1.854 -2.897 -9.080 1.00 0.54 C ATOM 245 CD PRO A 43 -1.082 -2.103 -8.055 1.00 0.41 C ATOM 0 HA PRO A 43 -4.192 -1.067 -7.550 1.00 0.30 H new ATOM 0 HB2 PRO A 43 -3.967 -3.160 -9.318 1.00 0.43 H new ATOM 0 HB3 PRO A 43 -3.385 -1.574 -9.785 1.00 0.43 H new ATOM 0 HG2 PRO A 43 -1.833 -3.960 -8.842 1.00 0.54 H new ATOM 0 HG3 PRO A 43 -1.413 -2.783 -10.070 1.00 0.54 H new ATOM 0 HD2 PRO A 43 -0.439 -2.746 -7.454 1.00 0.41 H new ATOM 0 HD3 PRO A 43 -0.439 -1.360 -8.527 1.00 0.41 H new ATOM 253 N PHE A 44 -5.182 -2.718 -6.155 1.00 0.23 N ATOM 254 CA PHE A 44 -5.911 -3.703 -5.369 1.00 0.21 C ATOM 255 C PHE A 44 -7.400 -3.510 -5.581 1.00 0.23 C ATOM 256 O PHE A 44 -7.820 -2.684 -6.392 1.00 0.24 O ATOM 257 CB PHE A 44 -5.579 -3.595 -3.873 1.00 0.22 C ATOM 258 CG PHE A 44 -4.321 -4.316 -3.469 1.00 0.27 C ATOM 259 CD1 PHE A 44 -4.349 -5.654 -3.103 1.00 0.33 C ATOM 260 CD2 PHE A 44 -3.106 -3.651 -3.456 1.00 0.29 C ATOM 261 CE1 PHE A 44 -3.191 -6.311 -2.732 1.00 0.39 C ATOM 262 CE2 PHE A 44 -1.944 -4.302 -3.086 1.00 0.36 C ATOM 263 CZ PHE A 44 -2.005 -5.664 -2.723 1.00 0.40 C ATOM 0 H PHE A 44 -5.637 -1.806 -6.200 1.00 0.23 H new ATOM 0 HA PHE A 44 -5.610 -4.696 -5.703 1.00 0.21 H new ATOM 0 HB2 PHE A 44 -5.482 -2.542 -3.608 1.00 0.22 H new ATOM 0 HB3 PHE A 44 -6.414 -3.993 -3.297 1.00 0.22 H new ATOM 0 HD1 PHE A 44 -5.287 -6.189 -3.108 1.00 0.33 H new ATOM 0 HD2 PHE A 44 -3.066 -2.609 -3.739 1.00 0.29 H new ATOM 0 HE1 PHE A 44 -3.235 -7.352 -2.447 1.00 0.39 H new ATOM 0 HE2 PHE A 44 -1.002 -3.775 -3.075 1.00 0.36 H new ATOM 0 HZ PHE A 44 -1.105 -6.189 -2.438 1.00 0.40 H new ATOM 273 N SER A 45 -8.192 -4.299 -4.890 1.00 0.27 N ATOM 274 CA SER A 45 -9.626 -4.142 -4.926 1.00 0.33 C ATOM 275 C SER A 45 -10.071 -3.249 -3.781 1.00 0.33 C ATOM 276 O SER A 45 -9.528 -3.321 -2.677 1.00 0.32 O ATOM 277 CB SER A 45 -10.305 -5.494 -4.809 1.00 0.38 C ATOM 278 OG SER A 45 -11.706 -5.385 -4.983 1.00 1.37 O ATOM 0 H SER A 45 -7.864 -5.059 -4.294 1.00 0.27 H new ATOM 0 HA SER A 45 -9.907 -3.685 -5.875 1.00 0.33 H new ATOM 0 HB2 SER A 45 -9.896 -6.174 -5.556 1.00 0.38 H new ATOM 0 HB3 SER A 45 -10.091 -5.927 -3.832 1.00 0.38 H new ATOM 0 HG SER A 45 -12.115 -6.272 -4.904 1.00 1.37 H new ATOM 284 N VAL A 46 -11.071 -2.428 -4.044 1.00 0.40 N ATOM 285 CA VAL A 46 -11.576 -1.491 -3.058 1.00 0.47 C ATOM 286 C VAL A 46 -12.499 -2.198 -2.060 1.00 0.47 C ATOM 287 O VAL A 46 -13.025 -1.583 -1.130 1.00 0.59 O ATOM 288 CB VAL A 46 -12.310 -0.325 -3.761 1.00 0.59 C ATOM 289 CG1 VAL A 46 -13.701 -0.740 -4.225 1.00 1.00 C ATOM 290 CG2 VAL A 46 -12.364 0.913 -2.879 1.00 0.91 C ATOM 0 H VAL A 46 -11.554 -2.392 -4.942 1.00 0.40 H new ATOM 0 HA VAL A 46 -10.733 -1.083 -2.500 1.00 0.47 H new ATOM 0 HB VAL A 46 -11.733 -0.067 -4.649 1.00 0.59 H new ATOM 0 HG11 VAL A 46 -14.188 0.103 -4.714 1.00 1.00 H new ATOM 0 HG12 VAL A 46 -13.618 -1.569 -4.928 1.00 1.00 H new ATOM 0 HG13 VAL A 46 -14.294 -1.052 -3.365 1.00 1.00 H new ATOM 0 HG21 VAL A 46 -12.887 1.712 -3.405 1.00 0.91 H new ATOM 0 HG22 VAL A 46 -12.894 0.679 -1.956 1.00 0.91 H new ATOM 0 HG23 VAL A 46 -11.350 1.236 -2.643 1.00 0.91 H new ATOM 300 N GLU A 47 -12.696 -3.497 -2.274 1.00 0.39 N ATOM 301 CA GLU A 47 -13.489 -4.316 -1.366 1.00 0.47 C ATOM 302 C GLU A 47 -12.706 -5.550 -0.927 1.00 0.42 C ATOM 303 O GLU A 47 -13.290 -6.553 -0.509 1.00 0.54 O ATOM 304 CB GLU A 47 -14.805 -4.731 -2.023 1.00 0.60 C ATOM 305 CG GLU A 47 -15.677 -3.553 -2.413 1.00 0.70 C ATOM 306 CD GLU A 47 -17.017 -3.976 -2.967 1.00 0.90 C ATOM 307 OE1 GLU A 47 -17.057 -4.469 -4.113 1.00 0.81 O ATOM 308 OE2 GLU A 47 -18.036 -3.802 -2.268 1.00 1.25 O ATOM 0 H GLU A 47 -12.315 -4.005 -3.072 1.00 0.39 H new ATOM 0 HA GLU A 47 -13.715 -3.718 -0.483 1.00 0.47 H new ATOM 0 HB2 GLU A 47 -14.589 -5.324 -2.912 1.00 0.60 H new ATOM 0 HB3 GLU A 47 -15.359 -5.373 -1.338 1.00 0.60 H new ATOM 0 HG2 GLU A 47 -15.833 -2.918 -1.541 1.00 0.70 H new ATOM 0 HG3 GLU A 47 -15.155 -2.951 -3.157 1.00 0.70 H new ATOM 315 N ALA A 48 -11.387 -5.479 -1.043 1.00 0.32 N ATOM 316 CA ALA A 48 -10.519 -6.578 -0.639 1.00 0.32 C ATOM 317 C ALA A 48 -9.742 -6.197 0.607 1.00 0.29 C ATOM 318 O ALA A 48 -9.797 -5.053 1.054 1.00 0.35 O ATOM 319 CB ALA A 48 -9.552 -6.937 -1.760 1.00 0.34 C ATOM 0 H ALA A 48 -10.892 -4.668 -1.415 1.00 0.32 H new ATOM 0 HA ALA A 48 -11.141 -7.446 -0.423 1.00 0.32 H new ATOM 0 HB1 ALA A 48 -8.912 -7.759 -1.439 1.00 0.34 H new ATOM 0 HB2 ALA A 48 -10.115 -7.238 -2.644 1.00 0.34 H new ATOM 0 HB3 ALA A 48 -8.936 -6.071 -2.000 1.00 0.34 H new ATOM 325 N GLU A 49 -9.035 -7.157 1.182 1.00 0.29 N ATOM 326 CA GLU A 49 -8.150 -6.865 2.291 1.00 0.31 C ATOM 327 C GLU A 49 -6.894 -6.199 1.764 1.00 0.29 C ATOM 328 O GLU A 49 -6.166 -6.783 0.960 1.00 0.53 O ATOM 329 CB GLU A 49 -7.774 -8.132 3.058 1.00 0.45 C ATOM 330 CG GLU A 49 -6.822 -7.865 4.214 1.00 1.34 C ATOM 331 CD GLU A 49 -6.271 -9.130 4.830 1.00 1.86 C ATOM 332 OE1 GLU A 49 -5.248 -9.644 4.328 1.00 2.59 O ATOM 333 OE2 GLU A 49 -6.842 -9.603 5.833 1.00 2.15 O ATOM 0 H GLU A 49 -9.058 -8.137 0.900 1.00 0.29 H new ATOM 0 HA GLU A 49 -8.672 -6.199 2.979 1.00 0.31 H new ATOM 0 HB2 GLU A 49 -8.680 -8.601 3.441 1.00 0.45 H new ATOM 0 HB3 GLU A 49 -7.314 -8.843 2.372 1.00 0.45 H new ATOM 0 HG2 GLU A 49 -5.995 -7.249 3.861 1.00 1.34 H new ATOM 0 HG3 GLU A 49 -7.342 -7.291 4.981 1.00 1.34 H new ATOM 340 N ILE A 50 -6.656 -4.974 2.193 1.00 0.17 N ATOM 341 CA ILE A 50 -5.459 -4.259 1.800 1.00 0.17 C ATOM 342 C ILE A 50 -4.350 -4.551 2.803 1.00 0.15 C ATOM 343 O ILE A 50 -4.390 -4.061 3.933 1.00 0.15 O ATOM 344 CB ILE A 50 -5.700 -2.734 1.707 1.00 0.24 C ATOM 345 CG1 ILE A 50 -6.986 -2.437 0.927 1.00 0.32 C ATOM 346 CG2 ILE A 50 -4.514 -2.058 1.038 1.00 0.29 C ATOM 347 CD1 ILE A 50 -7.015 -3.026 -0.468 1.00 0.36 C ATOM 0 H ILE A 50 -7.276 -4.454 2.814 1.00 0.17 H new ATOM 0 HA ILE A 50 -5.169 -4.602 0.807 1.00 0.17 H new ATOM 0 HB ILE A 50 -5.810 -2.339 2.717 1.00 0.24 H new ATOM 0 HG12 ILE A 50 -7.836 -2.822 1.490 1.00 0.32 H new ATOM 0 HG13 ILE A 50 -7.114 -1.357 0.856 1.00 0.32 H new ATOM 0 HG21 ILE A 50 -4.694 -0.985 0.977 1.00 0.29 H new ATOM 0 HG22 ILE A 50 -3.613 -2.243 1.622 1.00 0.29 H new ATOM 0 HG23 ILE A 50 -4.384 -2.461 0.034 1.00 0.29 H new ATOM 0 HD11 ILE A 50 -7.958 -2.770 -0.951 1.00 0.36 H new ATOM 0 HD12 ILE A 50 -6.187 -2.622 -1.051 1.00 0.36 H new ATOM 0 HD13 ILE A 50 -6.921 -4.110 -0.407 1.00 0.36 H new ATOM 359 N PRO A 51 -3.366 -5.377 2.405 1.00 0.17 N ATOM 360 CA PRO A 51 -2.282 -5.824 3.291 1.00 0.19 C ATOM 361 C PRO A 51 -1.582 -4.663 3.985 1.00 0.16 C ATOM 362 O PRO A 51 -1.113 -3.740 3.323 1.00 0.16 O ATOM 363 CB PRO A 51 -1.316 -6.530 2.338 1.00 0.27 C ATOM 364 CG PRO A 51 -2.167 -6.983 1.207 1.00 0.37 C ATOM 365 CD PRO A 51 -3.224 -5.931 1.046 1.00 0.23 C ATOM 0 HA PRO A 51 -2.652 -6.457 4.097 1.00 0.19 H new ATOM 0 HB2 PRO A 51 -0.531 -5.855 1.997 1.00 0.27 H new ATOM 0 HB3 PRO A 51 -0.823 -7.372 2.825 1.00 0.27 H new ATOM 0 HG2 PRO A 51 -1.580 -7.091 0.295 1.00 0.37 H new ATOM 0 HG3 PRO A 51 -2.612 -7.956 1.417 1.00 0.37 H new ATOM 0 HD2 PRO A 51 -2.924 -5.166 0.330 1.00 0.23 H new ATOM 0 HD3 PRO A 51 -4.161 -6.355 0.685 1.00 0.23 H new ATOM 373 N PRO A 52 -1.518 -4.700 5.332 1.00 0.17 N ATOM 374 CA PRO A 52 -0.877 -3.653 6.148 1.00 0.16 C ATOM 375 C PRO A 52 0.577 -3.381 5.756 1.00 0.15 C ATOM 376 O PRO A 52 1.129 -2.330 6.084 1.00 0.16 O ATOM 377 CB PRO A 52 -0.943 -4.216 7.570 1.00 0.22 C ATOM 378 CG PRO A 52 -2.092 -5.160 7.550 1.00 0.24 C ATOM 379 CD PRO A 52 -2.101 -5.762 6.175 1.00 0.23 C ATOM 0 HA PRO A 52 -1.380 -2.694 6.021 1.00 0.16 H new ATOM 0 HB2 PRO A 52 -0.017 -4.725 7.838 1.00 0.22 H new ATOM 0 HB3 PRO A 52 -1.094 -3.424 8.303 1.00 0.22 H new ATOM 0 HG2 PRO A 52 -1.979 -5.930 8.313 1.00 0.24 H new ATOM 0 HG3 PRO A 52 -3.028 -4.641 7.756 1.00 0.24 H new ATOM 0 HD2 PRO A 52 -1.511 -6.677 6.133 1.00 0.23 H new ATOM 0 HD3 PRO A 52 -3.111 -6.019 5.856 1.00 0.23 H new ATOM 387 N GLU A 53 1.196 -4.322 5.061 1.00 0.16 N ATOM 388 CA GLU A 53 2.559 -4.145 4.591 1.00 0.14 C ATOM 389 C GLU A 53 2.766 -4.868 3.268 1.00 0.14 C ATOM 390 O GLU A 53 2.083 -5.849 2.974 1.00 0.19 O ATOM 391 CB GLU A 53 3.558 -4.640 5.639 1.00 0.19 C ATOM 392 CG GLU A 53 3.252 -6.030 6.164 1.00 0.43 C ATOM 393 CD GLU A 53 4.245 -6.489 7.207 1.00 0.86 C ATOM 394 OE1 GLU A 53 4.158 -6.019 8.360 1.00 1.09 O ATOM 395 OE2 GLU A 53 5.118 -7.318 6.878 1.00 1.74 O ATOM 0 H GLU A 53 0.775 -5.217 4.810 1.00 0.16 H new ATOM 0 HA GLU A 53 2.732 -3.081 4.430 1.00 0.14 H new ATOM 0 HB2 GLU A 53 4.558 -4.637 5.205 1.00 0.19 H new ATOM 0 HB3 GLU A 53 3.571 -3.940 6.475 1.00 0.19 H new ATOM 0 HG2 GLU A 53 2.250 -6.040 6.593 1.00 0.43 H new ATOM 0 HG3 GLU A 53 3.251 -6.736 5.333 1.00 0.43 H new ATOM 402 N TRP A 54 3.701 -4.368 2.478 1.00 0.13 N ATOM 403 CA TRP A 54 3.996 -4.932 1.172 1.00 0.13 C ATOM 404 C TRP A 54 5.474 -4.719 0.863 1.00 0.13 C ATOM 405 O TRP A 54 6.115 -3.877 1.482 1.00 0.15 O ATOM 406 CB TRP A 54 3.144 -4.262 0.097 1.00 0.19 C ATOM 407 CG TRP A 54 3.020 -5.063 -1.165 1.00 0.36 C ATOM 408 CD1 TRP A 54 3.721 -4.890 -2.323 1.00 1.09 C ATOM 409 CD2 TRP A 54 2.133 -6.162 -1.392 1.00 0.29 C ATOM 410 NE1 TRP A 54 3.327 -5.819 -3.253 1.00 1.06 N ATOM 411 CE2 TRP A 54 2.353 -6.610 -2.708 1.00 0.33 C ATOM 412 CE3 TRP A 54 1.176 -6.814 -0.612 1.00 1.08 C ATOM 413 CZ2 TRP A 54 1.651 -7.675 -3.259 1.00 0.25 C ATOM 414 CZ3 TRP A 54 0.479 -7.873 -1.161 1.00 1.40 C ATOM 415 CH2 TRP A 54 0.720 -8.294 -2.472 1.00 0.92 C ATOM 0 H TRP A 54 4.276 -3.562 2.723 1.00 0.13 H new ATOM 0 HA TRP A 54 3.767 -5.998 1.181 1.00 0.13 H new ATOM 0 HB2 TRP A 54 2.148 -4.078 0.499 1.00 0.19 H new ATOM 0 HB3 TRP A 54 3.576 -3.290 -0.142 1.00 0.19 H new ATOM 0 HD1 TRP A 54 4.475 -4.133 -2.484 1.00 1.09 H new ATOM 0 HE1 TRP A 54 3.700 -5.906 -4.198 1.00 1.06 H new ATOM 0 HE3 TRP A 54 0.984 -6.496 0.402 1.00 1.08 H new ATOM 0 HZ2 TRP A 54 1.834 -8.002 -4.272 1.00 0.25 H new ATOM 0 HZ3 TRP A 54 -0.264 -8.384 -0.567 1.00 1.40 H new ATOM 0 HH2 TRP A 54 0.159 -9.126 -2.872 1.00 0.92 H new ATOM 426 N GLU A 55 6.021 -5.479 -0.069 1.00 0.16 N ATOM 427 CA GLU A 55 7.418 -5.315 -0.440 1.00 0.20 C ATOM 428 C GLU A 55 7.596 -4.070 -1.313 1.00 0.21 C ATOM 429 O GLU A 55 6.743 -3.751 -2.143 1.00 0.22 O ATOM 430 CB GLU A 55 7.924 -6.557 -1.170 1.00 0.27 C ATOM 431 CG GLU A 55 9.426 -6.561 -1.380 1.00 0.35 C ATOM 432 CD GLU A 55 9.925 -7.838 -2.019 1.00 0.46 C ATOM 433 OE1 GLU A 55 9.322 -8.904 -1.788 1.00 0.65 O ATOM 434 OE2 GLU A 55 10.932 -7.780 -2.747 1.00 0.67 O ATOM 0 H GLU A 55 5.526 -6.210 -0.580 1.00 0.16 H new ATOM 0 HA GLU A 55 8.005 -5.186 0.469 1.00 0.20 H new ATOM 0 HB2 GLU A 55 7.641 -7.444 -0.602 1.00 0.27 H new ATOM 0 HB3 GLU A 55 7.429 -6.627 -2.138 1.00 0.27 H new ATOM 0 HG2 GLU A 55 9.703 -5.714 -2.008 1.00 0.35 H new ATOM 0 HG3 GLU A 55 9.923 -6.422 -0.420 1.00 0.35 H new ATOM 441 N CYS A 56 8.713 -3.380 -1.126 1.00 0.22 N ATOM 442 CA CYS A 56 8.981 -2.142 -1.838 1.00 0.23 C ATOM 443 C CYS A 56 9.563 -2.436 -3.206 1.00 0.23 C ATOM 444 O CYS A 56 10.755 -2.708 -3.349 1.00 0.26 O ATOM 445 CB CYS A 56 9.938 -1.250 -1.040 1.00 0.25 C ATOM 446 SG CYS A 56 10.720 0.067 -2.006 1.00 0.31 S ATOM 0 H CYS A 56 9.452 -3.661 -0.482 1.00 0.22 H new ATOM 0 HA CYS A 56 8.037 -1.611 -1.962 1.00 0.23 H new ATOM 0 HB2 CYS A 56 9.390 -0.800 -0.213 1.00 0.25 H new ATOM 0 HB3 CYS A 56 10.717 -1.875 -0.603 1.00 0.25 H new ATOM 0 HG CYS A 56 11.506 0.761 -1.237 1.00 0.31 H new ATOM 451 N LYS A 57 8.701 -2.415 -4.202 1.00 0.25 N ATOM 452 CA LYS A 57 9.113 -2.600 -5.581 1.00 0.28 C ATOM 453 C LYS A 57 9.758 -1.336 -6.153 1.00 0.24 C ATOM 454 O LYS A 57 9.982 -1.238 -7.358 1.00 0.30 O ATOM 455 CB LYS A 57 7.912 -3.023 -6.421 1.00 0.38 C ATOM 456 CG LYS A 57 7.338 -4.383 -6.036 1.00 0.49 C ATOM 457 CD LYS A 57 8.356 -5.504 -6.207 1.00 0.77 C ATOM 458 CE LYS A 57 9.101 -5.814 -4.912 1.00 0.60 C ATOM 459 NZ LYS A 57 10.207 -6.785 -5.136 1.00 0.82 N ATOM 0 H LYS A 57 7.699 -2.270 -4.081 1.00 0.25 H new ATOM 0 HA LYS A 57 9.868 -3.386 -5.611 1.00 0.28 H new ATOM 0 HB2 LYS A 57 7.130 -2.269 -6.326 1.00 0.38 H new ATOM 0 HB3 LYS A 57 8.205 -3.047 -7.471 1.00 0.38 H new ATOM 0 HG2 LYS A 57 7.002 -4.354 -4.999 1.00 0.49 H new ATOM 0 HG3 LYS A 57 6.462 -4.593 -6.649 1.00 0.49 H new ATOM 0 HD2 LYS A 57 7.848 -6.403 -6.555 1.00 0.77 H new ATOM 0 HD3 LYS A 57 9.074 -5.225 -6.978 1.00 0.77 H new ATOM 0 HE2 LYS A 57 9.505 -4.892 -4.494 1.00 0.60 H new ATOM 0 HE3 LYS A 57 8.404 -6.218 -4.178 1.00 0.60 H new ATOM 0 HZ1 LYS A 57 10.659 -7.012 -4.227 1.00 0.82 H new ATOM 0 HZ2 LYS A 57 9.825 -7.655 -5.559 1.00 0.82 H new ATOM 0 HZ3 LYS A 57 10.911 -6.368 -5.778 1.00 0.82 H new ATOM 473 N VAL A 58 10.055 -0.367 -5.293 1.00 0.25 N ATOM 474 CA VAL A 58 10.632 0.890 -5.746 1.00 0.23 C ATOM 475 C VAL A 58 12.142 0.901 -5.553 1.00 0.22 C ATOM 476 O VAL A 58 12.899 1.010 -6.522 1.00 0.25 O ATOM 477 CB VAL A 58 10.039 2.102 -4.996 1.00 0.26 C ATOM 478 CG1 VAL A 58 10.563 3.403 -5.583 1.00 0.31 C ATOM 479 CG2 VAL A 58 8.523 2.071 -5.024 1.00 0.33 C ATOM 0 H VAL A 58 9.906 -0.429 -4.286 1.00 0.25 H new ATOM 0 HA VAL A 58 10.390 0.972 -6.806 1.00 0.23 H new ATOM 0 HB VAL A 58 10.356 2.043 -3.955 1.00 0.26 H new ATOM 0 HG11 VAL A 58 10.134 4.246 -5.041 1.00 0.31 H new ATOM 0 HG12 VAL A 58 11.649 3.430 -5.495 1.00 0.31 H new ATOM 0 HG13 VAL A 58 10.282 3.467 -6.634 1.00 0.31 H new ATOM 0 HG21 VAL A 58 8.131 2.936 -4.489 1.00 0.33 H new ATOM 0 HG22 VAL A 58 8.178 2.097 -6.057 1.00 0.33 H new ATOM 0 HG23 VAL A 58 8.169 1.158 -4.546 1.00 0.33 H new ATOM 489 N CYS A 59 12.581 0.768 -4.311 1.00 0.24 N ATOM 490 CA CYS A 59 13.995 0.886 -4.003 1.00 0.30 C ATOM 491 C CYS A 59 14.597 -0.468 -3.636 1.00 0.30 C ATOM 492 O CYS A 59 15.661 -0.839 -4.138 1.00 0.38 O ATOM 493 CB CYS A 59 14.192 1.898 -2.865 1.00 0.39 C ATOM 494 SG CYS A 59 15.921 2.226 -2.430 1.00 0.50 S ATOM 0 H CYS A 59 11.983 0.580 -3.507 1.00 0.24 H new ATOM 0 HA CYS A 59 14.516 1.243 -4.891 1.00 0.30 H new ATOM 0 HB2 CYS A 59 13.719 2.838 -3.148 1.00 0.39 H new ATOM 0 HB3 CYS A 59 13.672 1.533 -1.979 1.00 0.39 H new ATOM 0 HG CYS A 59 16.075 3.494 -2.191 1.00 0.50 H new ATOM 499 N GLY A 60 13.905 -1.215 -2.788 1.00 0.28 N ATOM 500 CA GLY A 60 14.392 -2.525 -2.395 1.00 0.36 C ATOM 501 C GLY A 60 14.305 -2.741 -0.902 1.00 0.39 C ATOM 502 O GLY A 60 15.301 -3.056 -0.253 1.00 0.59 O ATOM 0 H GLY A 60 13.018 -0.940 -2.365 1.00 0.28 H new ATOM 0 HA2 GLY A 60 13.813 -3.294 -2.906 1.00 0.36 H new ATOM 0 HA3 GLY A 60 15.427 -2.638 -2.717 1.00 0.36 H new ATOM 506 N ALA A 61 13.113 -2.579 -0.357 1.00 0.30 N ATOM 507 CA ALA A 61 12.906 -2.674 1.079 1.00 0.31 C ATOM 508 C ALA A 61 11.508 -3.196 1.369 1.00 0.28 C ATOM 509 O ALA A 61 10.841 -3.710 0.473 1.00 0.32 O ATOM 510 CB ALA A 61 13.110 -1.309 1.722 1.00 0.33 C ATOM 0 H ALA A 61 12.267 -2.380 -0.891 1.00 0.30 H new ATOM 0 HA ALA A 61 13.631 -3.371 1.501 1.00 0.31 H new ATOM 0 HB1 ALA A 61 12.954 -1.387 2.798 1.00 0.33 H new ATOM 0 HB2 ALA A 61 14.125 -0.963 1.527 1.00 0.33 H new ATOM 0 HB3 ALA A 61 12.398 -0.599 1.302 1.00 0.33 H new ATOM 516 N GLN A 62 11.075 -3.094 2.615 1.00 0.27 N ATOM 517 CA GLN A 62 9.694 -3.392 2.953 1.00 0.27 C ATOM 518 C GLN A 62 8.906 -2.091 3.068 1.00 0.27 C ATOM 519 O GLN A 62 9.457 -1.058 3.445 1.00 0.52 O ATOM 520 CB GLN A 62 9.608 -4.190 4.252 1.00 0.30 C ATOM 521 CG GLN A 62 8.197 -4.650 4.585 1.00 0.37 C ATOM 522 CD GLN A 62 8.142 -5.495 5.837 1.00 0.42 C ATOM 523 OE1 GLN A 62 8.275 -6.719 5.783 1.00 0.82 O ATOM 524 NE2 GLN A 62 7.950 -4.845 6.972 1.00 1.34 N ATOM 0 H GLN A 62 11.656 -2.809 3.404 1.00 0.27 H new ATOM 0 HA GLN A 62 9.262 -4.004 2.161 1.00 0.27 H new ATOM 0 HB2 GLN A 62 10.259 -5.061 4.178 1.00 0.30 H new ATOM 0 HB3 GLN A 62 9.986 -3.578 5.071 1.00 0.30 H new ATOM 0 HG2 GLN A 62 7.555 -3.778 4.711 1.00 0.37 H new ATOM 0 HG3 GLN A 62 7.798 -5.222 3.747 1.00 0.37 H new ATOM 0 HE21 GLN A 62 7.845 -3.830 6.967 1.00 1.34 H new ATOM 0 HE22 GLN A 62 7.907 -5.358 7.853 1.00 1.34 H new ATOM 533 N ALA A 63 7.631 -2.135 2.734 1.00 0.15 N ATOM 534 CA ALA A 63 6.794 -0.952 2.778 1.00 0.14 C ATOM 535 C ALA A 63 5.565 -1.178 3.640 1.00 0.14 C ATOM 536 O ALA A 63 5.040 -2.286 3.714 1.00 0.22 O ATOM 537 CB ALA A 63 6.387 -0.547 1.371 1.00 0.18 C ATOM 0 H ALA A 63 7.150 -2.981 2.428 1.00 0.15 H new ATOM 0 HA ALA A 63 7.372 -0.145 3.227 1.00 0.14 H new ATOM 0 HB1 ALA A 63 5.759 0.343 1.416 1.00 0.18 H new ATOM 0 HB2 ALA A 63 7.279 -0.332 0.782 1.00 0.18 H new ATOM 0 HB3 ALA A 63 5.831 -1.361 0.905 1.00 0.18 H new ATOM 543 N LEU A 64 5.113 -0.122 4.292 1.00 0.12 N ATOM 544 CA LEU A 64 3.923 -0.190 5.116 1.00 0.13 C ATOM 545 C LEU A 64 2.755 0.463 4.396 1.00 0.12 C ATOM 546 O LEU A 64 2.901 1.516 3.774 1.00 0.13 O ATOM 547 CB LEU A 64 4.155 0.489 6.468 1.00 0.17 C ATOM 548 CG LEU A 64 5.218 -0.165 7.357 1.00 0.21 C ATOM 549 CD1 LEU A 64 5.317 0.566 8.686 1.00 0.27 C ATOM 550 CD2 LEU A 64 4.900 -1.638 7.582 1.00 0.25 C ATOM 0 H LEU A 64 5.556 0.797 4.265 1.00 0.12 H new ATOM 0 HA LEU A 64 3.690 -1.239 5.297 1.00 0.13 H new ATOM 0 HB2 LEU A 64 4.441 1.526 6.291 1.00 0.17 H new ATOM 0 HB3 LEU A 64 3.211 0.508 7.013 1.00 0.17 H new ATOM 0 HG LEU A 64 6.180 -0.097 6.849 1.00 0.21 H new ATOM 0 HD11 LEU A 64 6.076 0.090 9.307 1.00 0.27 H new ATOM 0 HD12 LEU A 64 5.592 1.606 8.510 1.00 0.27 H new ATOM 0 HD13 LEU A 64 4.354 0.527 9.196 1.00 0.27 H new ATOM 0 HD21 LEU A 64 5.667 -2.083 8.216 1.00 0.25 H new ATOM 0 HD22 LEU A 64 3.929 -1.730 8.068 1.00 0.25 H new ATOM 0 HD23 LEU A 64 4.876 -2.156 6.623 1.00 0.25 H new ATOM 562 N LEU A 65 1.610 -0.185 4.468 1.00 0.12 N ATOM 563 CA LEU A 65 0.397 0.310 3.846 1.00 0.13 C ATOM 564 C LEU A 65 -0.136 1.495 4.637 1.00 0.15 C ATOM 565 O LEU A 65 -0.231 1.437 5.862 1.00 0.23 O ATOM 566 CB LEU A 65 -0.631 -0.829 3.789 1.00 0.18 C ATOM 567 CG LEU A 65 -1.943 -0.558 3.035 1.00 0.26 C ATOM 568 CD1 LEU A 65 -2.910 0.259 3.875 1.00 0.34 C ATOM 569 CD2 LEU A 65 -1.673 0.134 1.711 1.00 0.26 C ATOM 0 H LEU A 65 1.493 -1.071 4.960 1.00 0.12 H new ATOM 0 HA LEU A 65 0.601 0.649 2.830 1.00 0.13 H new ATOM 0 HB2 LEU A 65 -0.151 -1.694 3.331 1.00 0.18 H new ATOM 0 HB3 LEU A 65 -0.882 -1.109 4.812 1.00 0.18 H new ATOM 0 HG LEU A 65 -2.409 -1.522 2.833 1.00 0.26 H new ATOM 0 HD11 LEU A 65 -3.826 0.432 3.310 1.00 0.34 H new ATOM 0 HD12 LEU A 65 -3.145 -0.284 4.791 1.00 0.34 H new ATOM 0 HD13 LEU A 65 -2.454 1.216 4.127 1.00 0.34 H new ATOM 0 HD21 LEU A 65 -2.616 0.315 1.196 1.00 0.26 H new ATOM 0 HD22 LEU A 65 -1.171 1.084 1.893 1.00 0.26 H new ATOM 0 HD23 LEU A 65 -1.038 -0.500 1.092 1.00 0.26 H new ATOM 581 N VAL A 66 -0.471 2.568 3.940 1.00 0.20 N ATOM 582 CA VAL A 66 -0.999 3.749 4.595 1.00 0.31 C ATOM 583 C VAL A 66 -2.474 3.968 4.225 1.00 0.42 C ATOM 584 O VAL A 66 -2.812 4.257 3.075 1.00 0.53 O ATOM 585 CB VAL A 66 -0.151 5.014 4.279 1.00 0.39 C ATOM 586 CG1 VAL A 66 1.282 4.836 4.765 1.00 0.91 C ATOM 587 CG2 VAL A 66 -0.151 5.335 2.795 1.00 0.72 C ATOM 0 H VAL A 66 -0.387 2.644 2.926 1.00 0.20 H new ATOM 0 HA VAL A 66 -0.938 3.579 5.670 1.00 0.31 H new ATOM 0 HB VAL A 66 -0.610 5.849 4.808 1.00 0.39 H new ATOM 0 HG11 VAL A 66 1.858 5.732 4.534 1.00 0.91 H new ATOM 0 HG12 VAL A 66 1.283 4.671 5.842 1.00 0.91 H new ATOM 0 HG13 VAL A 66 1.731 3.977 4.266 1.00 0.91 H new ATOM 0 HG21 VAL A 66 0.452 6.225 2.615 1.00 0.72 H new ATOM 0 HG22 VAL A 66 0.268 4.495 2.241 1.00 0.72 H new ATOM 0 HG23 VAL A 66 -1.173 5.516 2.462 1.00 0.72 H new ATOM 597 N ASP A 67 -3.345 3.766 5.212 1.00 0.51 N ATOM 598 CA ASP A 67 -4.786 4.034 5.088 1.00 0.67 C ATOM 599 C ASP A 67 -5.455 3.144 4.041 1.00 0.71 C ATOM 600 O ASP A 67 -5.661 3.556 2.898 1.00 0.95 O ATOM 601 CB ASP A 67 -5.045 5.510 4.758 1.00 0.86 C ATOM 602 CG ASP A 67 -4.492 6.450 5.806 1.00 1.43 C ATOM 603 OD1 ASP A 67 -4.731 6.212 7.010 1.00 1.54 O ATOM 604 OD2 ASP A 67 -3.826 7.439 5.433 1.00 1.96 O ATOM 0 H ASP A 67 -3.074 3.409 6.128 1.00 0.51 H new ATOM 0 HA ASP A 67 -5.229 3.800 6.056 1.00 0.67 H new ATOM 0 HB2 ASP A 67 -4.598 5.746 3.792 1.00 0.86 H new ATOM 0 HB3 ASP A 67 -6.118 5.673 4.660 1.00 0.86 H new ATOM 609 N GLY A 68 -5.817 1.933 4.444 1.00 0.70 N ATOM 610 CA GLY A 68 -6.460 1.005 3.531 1.00 0.81 C ATOM 611 C GLY A 68 -7.378 0.039 4.244 1.00 0.82 C ATOM 612 O GLY A 68 -8.550 0.348 4.464 1.00 1.47 O ATOM 0 H GLY A 68 -5.677 1.575 5.389 1.00 0.70 H new ATOM 0 HA2 GLY A 68 -7.031 1.565 2.790 1.00 0.81 H new ATOM 0 HA3 GLY A 68 -5.698 0.445 2.989 1.00 0.81 H new ATOM 616 N ASP A 69 -6.831 -1.124 4.608 1.00 1.33 N ATOM 617 CA ASP A 69 -7.584 -2.203 5.263 1.00 1.60 C ATOM 618 C ASP A 69 -8.581 -2.856 4.307 1.00 1.44 C ATOM 619 O ASP A 69 -8.494 -4.051 4.030 1.00 2.01 O ATOM 620 CB ASP A 69 -8.310 -1.705 6.516 1.00 1.97 C ATOM 621 CG ASP A 69 -9.111 -2.801 7.185 1.00 2.65 C ATOM 622 OD1 ASP A 69 -8.514 -3.618 7.917 1.00 3.03 O ATOM 623 OD2 ASP A 69 -10.341 -2.858 6.976 1.00 3.25 O ATOM 0 H ASP A 69 -5.847 -1.347 4.457 1.00 1.33 H new ATOM 0 HA ASP A 69 -6.854 -2.954 5.564 1.00 1.60 H new ATOM 0 HB2 ASP A 69 -7.581 -1.307 7.222 1.00 1.97 H new ATOM 0 HB3 ASP A 69 -8.975 -0.884 6.247 1.00 1.97 H new ATOM 628 N GLY A 70 -9.518 -2.070 3.807 1.00 1.06 N ATOM 629 CA GLY A 70 -10.504 -2.580 2.878 1.00 0.95 C ATOM 630 C GLY A 70 -10.611 -1.712 1.644 1.00 0.84 C ATOM 631 O GLY A 70 -10.169 -2.102 0.566 1.00 0.97 O ATOM 0 H GLY A 70 -9.615 -1.079 4.029 1.00 1.06 H new ATOM 0 HA2 GLY A 70 -10.238 -3.596 2.586 1.00 0.95 H new ATOM 0 HA3 GLY A 70 -11.475 -2.634 3.371 1.00 0.95 H new ATOM 635 N PRO A 71 -11.204 -0.521 1.768 1.00 0.83 N ATOM 636 CA PRO A 71 -11.262 0.436 0.669 1.00 0.85 C ATOM 637 C PRO A 71 -9.907 1.102 0.433 1.00 0.75 C ATOM 638 O PRO A 71 -9.285 1.632 1.357 1.00 0.86 O ATOM 639 CB PRO A 71 -12.294 1.455 1.144 1.00 1.08 C ATOM 640 CG PRO A 71 -12.230 1.399 2.631 1.00 1.24 C ATOM 641 CD PRO A 71 -11.880 -0.020 2.981 1.00 1.05 C ATOM 0 HA PRO A 71 -11.523 -0.031 -0.281 1.00 0.85 H new ATOM 0 HB2 PRO A 71 -12.061 2.454 0.776 1.00 1.08 H new ATOM 0 HB3 PRO A 71 -13.291 1.206 0.782 1.00 1.08 H new ATOM 0 HG2 PRO A 71 -11.481 2.091 3.015 1.00 1.24 H new ATOM 0 HG3 PRO A 71 -13.184 1.685 3.073 1.00 1.24 H new ATOM 0 HD2 PRO A 71 -11.227 -0.068 3.853 1.00 1.05 H new ATOM 0 HD3 PRO A 71 -12.769 -0.606 3.215 1.00 1.05 H new ATOM 649 N GLU A 72 -9.461 1.053 -0.822 1.00 0.70 N ATOM 650 CA GLU A 72 -8.170 1.610 -1.224 1.00 0.65 C ATOM 651 C GLU A 72 -8.063 3.082 -0.872 1.00 0.88 C ATOM 652 O GLU A 72 -7.081 3.528 -0.283 1.00 1.92 O ATOM 653 CB GLU A 72 -7.977 1.482 -2.736 1.00 0.66 C ATOM 654 CG GLU A 72 -8.139 0.082 -3.291 1.00 0.62 C ATOM 655 CD GLU A 72 -7.999 0.061 -4.798 1.00 0.51 C ATOM 656 OE1 GLU A 72 -9.024 0.209 -5.498 1.00 0.55 O ATOM 657 OE2 GLU A 72 -6.865 -0.128 -5.288 1.00 0.61 O ATOM 0 H GLU A 72 -9.984 0.627 -1.587 1.00 0.70 H new ATOM 0 HA GLU A 72 -7.406 1.047 -0.688 1.00 0.65 H new ATOM 0 HB2 GLU A 72 -8.691 2.138 -3.234 1.00 0.66 H new ATOM 0 HB3 GLU A 72 -6.981 1.844 -2.991 1.00 0.66 H new ATOM 0 HG2 GLU A 72 -7.392 -0.575 -2.846 1.00 0.62 H new ATOM 0 HG3 GLU A 72 -9.116 -0.311 -3.010 1.00 0.62 H new ATOM 664 N GLU A 73 -9.078 3.831 -1.257 1.00 0.69 N ATOM 665 CA GLU A 73 -9.063 5.269 -1.110 1.00 0.74 C ATOM 666 C GLU A 73 -10.407 5.743 -0.584 1.00 0.83 C ATOM 667 O GLU A 73 -11.257 6.206 -1.344 1.00 1.12 O ATOM 668 CB GLU A 73 -8.765 5.910 -2.464 1.00 0.88 C ATOM 669 CG GLU A 73 -8.519 7.403 -2.408 1.00 1.10 C ATOM 670 CD GLU A 73 -8.534 8.026 -3.785 1.00 1.10 C ATOM 671 OE1 GLU A 73 -7.863 7.490 -4.692 1.00 1.25 O ATOM 672 OE2 GLU A 73 -9.218 9.053 -3.967 1.00 1.65 O ATOM 0 H GLU A 73 -9.930 3.461 -1.678 1.00 0.69 H new ATOM 0 HA GLU A 73 -8.289 5.560 -0.400 1.00 0.74 H new ATOM 0 HB2 GLU A 73 -7.890 5.426 -2.897 1.00 0.88 H new ATOM 0 HB3 GLU A 73 -9.601 5.717 -3.136 1.00 0.88 H new ATOM 0 HG2 GLU A 73 -9.281 7.874 -1.788 1.00 1.10 H new ATOM 0 HG3 GLU A 73 -7.557 7.595 -1.932 1.00 1.10 H new ATOM 679 N LYS A 74 -10.612 5.592 0.711 1.00 0.97 N ATOM 680 CA LYS A 74 -11.870 5.981 1.325 1.00 1.09 C ATOM 681 C LYS A 74 -11.654 6.412 2.766 1.00 1.20 C ATOM 682 O LYS A 74 -12.303 7.343 3.246 1.00 1.36 O ATOM 683 CB LYS A 74 -12.867 4.825 1.282 1.00 1.26 C ATOM 684 CG LYS A 74 -14.241 5.186 1.821 1.00 1.52 C ATOM 685 CD LYS A 74 -15.139 3.966 1.930 1.00 1.32 C ATOM 686 CE LYS A 74 -16.489 4.319 2.533 1.00 2.05 C ATOM 687 NZ LYS A 74 -16.359 4.901 3.899 1.00 2.48 N ATOM 0 H LYS A 74 -9.926 5.204 1.358 1.00 0.97 H new ATOM 0 HA LYS A 74 -12.273 6.822 0.760 1.00 1.09 H new ATOM 0 HB2 LYS A 74 -12.969 4.482 0.252 1.00 1.26 H new ATOM 0 HB3 LYS A 74 -12.468 3.990 1.858 1.00 1.26 H new ATOM 0 HG2 LYS A 74 -14.137 5.650 2.802 1.00 1.52 H new ATOM 0 HG3 LYS A 74 -14.706 5.923 1.167 1.00 1.52 H new ATOM 0 HD2 LYS A 74 -15.284 3.530 0.941 1.00 1.32 H new ATOM 0 HD3 LYS A 74 -14.652 3.208 2.544 1.00 1.32 H new ATOM 0 HE2 LYS A 74 -17.001 5.030 1.884 1.00 2.05 H new ATOM 0 HE3 LYS A 74 -17.110 3.424 2.578 1.00 2.05 H new ATOM 0 HZ1 LYS A 74 -17.292 4.922 4.358 1.00 2.48 H new ATOM 0 HZ2 LYS A 74 -15.709 4.318 4.464 1.00 2.48 H new ATOM 0 HZ3 LYS A 74 -15.985 5.869 3.830 1.00 2.48 H new ATOM 701 N LYS A 75 -10.739 5.739 3.450 1.00 1.27 N ATOM 702 CA LYS A 75 -10.503 6.018 4.856 1.00 1.54 C ATOM 703 C LYS A 75 -9.529 7.181 5.011 1.00 1.88 C ATOM 704 O LYS A 75 -8.339 6.935 5.307 1.00 2.30 O ATOM 705 CB LYS A 75 -9.954 4.779 5.563 1.00 1.93 C ATOM 706 CG LYS A 75 -9.986 4.892 7.078 1.00 2.79 C ATOM 707 CD LYS A 75 -9.025 3.920 7.741 1.00 3.73 C ATOM 708 CE LYS A 75 -7.581 4.231 7.375 1.00 4.55 C ATOM 709 NZ LYS A 75 -7.262 5.672 7.556 1.00 4.92 N ATOM 710 OXT LYS A 75 -9.949 8.341 4.822 1.00 2.55 O ATOM 0 H LYS A 75 -10.153 5.002 3.057 1.00 1.27 H new ATOM 0 HA LYS A 75 -11.453 6.291 5.315 1.00 1.54 H new ATOM 0 HB2 LYS A 75 -10.533 3.908 5.258 1.00 1.93 H new ATOM 0 HB3 LYS A 75 -8.927 4.609 5.239 1.00 1.93 H new ATOM 0 HG2 LYS A 75 -9.731 5.910 7.371 1.00 2.79 H new ATOM 0 HG3 LYS A 75 -10.998 4.701 7.435 1.00 2.79 H new ATOM 0 HD2 LYS A 75 -9.146 3.967 8.823 1.00 3.73 H new ATOM 0 HD3 LYS A 75 -9.268 2.902 7.437 1.00 3.73 H new ATOM 0 HE2 LYS A 75 -6.913 3.631 7.992 1.00 4.55 H new ATOM 0 HE3 LYS A 75 -7.400 3.946 6.339 1.00 4.55 H new ATOM 0 HZ1 LYS A 75 -6.253 5.778 7.783 1.00 4.92 H new ATOM 0 HZ2 LYS A 75 -7.476 6.188 6.679 1.00 4.92 H new ATOM 0 HZ3 LYS A 75 -7.834 6.059 8.334 1.00 4.92 H new TER 724 LYS A 75