USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 372 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 84 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Set 1.2: A 121 THR OG1 : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 LYS NZ :NH3+ -157:sc= 1.13 (180deg=0.984) USER MOD Single : A 85 TYR OH : rot -21:sc= 1.29 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 ASN : amide:sc= 1.78 K(o=1.8,f=-8.8!) USER MOD Single : A 89 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 90 THR OG1 : rot -170:sc= 0.0881 USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.25 USER MOD Single : A 97 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0541) USER MOD Single : A 100 ASN : amide:sc= -0.15 K(o=-0.15,f=-1.2) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 118 SER OG : rot 87:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 -0.986 6.643 9.559 1.00 1.00 N ATOM 2 CA ALA A 79 0.157 6.069 8.797 1.00 1.00 C ATOM 3 C ALA A 79 0.396 6.837 7.500 1.00 1.00 C ATOM 4 O ALA A 79 -0.518 7.466 6.981 1.00 1.00 O ATOM 5 CB ALA A 79 -0.116 4.584 8.508 1.00 1.00 C ATOM 0 HA ALA A 79 1.061 6.157 9.400 1.00 1.00 H new ATOM 0 HB1 ALA A 79 0.720 4.162 7.950 1.00 1.00 H new ATOM 0 HB2 ALA A 79 -0.233 4.046 9.449 1.00 1.00 H new ATOM 0 HB3 ALA A 79 -1.029 4.490 7.920 1.00 1.00 H new ATOM 11 N ARG A 80 1.616 6.776 6.954 1.00 1.00 N ATOM 12 CA ARG A 80 2.035 7.376 5.664 1.00 1.00 C ATOM 13 C ARG A 80 1.356 6.733 4.430 1.00 1.00 C ATOM 14 O ARG A 80 2.006 6.136 3.576 1.00 1.00 O ATOM 15 CB ARG A 80 3.577 7.383 5.582 1.00 1.00 C ATOM 16 CG ARG A 80 4.157 8.367 6.607 1.00 1.00 C ATOM 17 CD ARG A 80 3.903 9.834 6.225 1.00 1.00 C ATOM 18 NE ARG A 80 3.205 10.581 7.296 1.00 1.00 N ATOM 19 CZ ARG A 80 3.782 11.177 8.322 1.00 1.00 C ATOM 20 NH1 ARG A 80 5.046 11.082 8.577 1.00 1.00 N ATOM 21 NH2 ARG A 80 3.135 11.951 9.136 1.00 1.00 N ATOM 0 H ARG A 80 2.382 6.285 7.415 1.00 1.00 H new ATOM 0 HA ARG A 80 1.684 8.408 5.639 1.00 1.00 H new ATOM 0 HB2 ARG A 80 3.963 6.381 5.770 1.00 1.00 H new ATOM 0 HB3 ARG A 80 3.894 7.664 4.578 1.00 1.00 H new ATOM 0 HG2 ARG A 80 3.718 8.169 7.585 1.00 1.00 H new ATOM 0 HG3 ARG A 80 5.230 8.200 6.699 1.00 1.00 H new ATOM 0 HD2 ARG A 80 4.854 10.320 6.007 1.00 1.00 H new ATOM 0 HD3 ARG A 80 3.309 9.872 5.312 1.00 1.00 H new ATOM 0 HE ARG A 80 2.189 10.640 7.235 1.00 1.00 H new ATOM 0 HH11 ARG A 80 5.648 10.525 7.971 1.00 1.00 H new ATOM 0 HH12 ARG A 80 5.441 11.564 9.385 1.00 1.00 H new ATOM 0 HH21 ARG A 80 2.139 12.120 8.996 1.00 1.00 H new ATOM 0 HH22 ARG A 80 3.622 12.391 9.917 1.00 1.00 H new ATOM 35 N LYS A 81 0.024 6.826 4.373 1.00 1.00 N ATOM 36 CA LYS A 81 -0.882 6.374 3.320 1.00 1.00 C ATOM 37 C LYS A 81 -0.478 6.966 1.977 1.00 1.00 C ATOM 38 O LYS A 81 -0.264 8.169 1.822 1.00 1.00 O ATOM 39 CB LYS A 81 -2.314 6.800 3.685 1.00 1.00 C ATOM 40 CG LYS A 81 -2.919 5.997 4.847 1.00 1.00 C ATOM 41 CD LYS A 81 -3.944 6.824 5.639 1.00 1.00 C ATOM 42 CE LYS A 81 -4.683 5.930 6.644 1.00 1.00 C ATOM 43 NZ LYS A 81 -5.412 6.730 7.665 1.00 1.00 N ATOM 0 H LYS A 81 -0.493 7.261 5.137 1.00 1.00 H new ATOM 0 HA LYS A 81 -0.831 5.288 3.235 1.00 1.00 H new ATOM 0 HB2 LYS A 81 -2.313 7.858 3.947 1.00 1.00 H new ATOM 0 HB3 LYS A 81 -2.951 6.690 2.808 1.00 1.00 H new ATOM 0 HG2 LYS A 81 -3.399 5.099 4.457 1.00 1.00 H new ATOM 0 HG3 LYS A 81 -2.123 5.668 5.515 1.00 1.00 H new ATOM 0 HD2 LYS A 81 -3.440 7.635 6.165 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -4.658 7.283 4.955 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -5.388 5.291 6.112 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -3.968 5.273 7.140 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -5.898 6.090 8.325 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -4.736 7.321 8.190 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -6.112 7.339 7.194 1.00 1.00 H new ATOM 57 N VAL A 82 -0.384 6.071 1.009 1.00 1.00 N ATOM 58 CA VAL A 82 -0.146 6.387 -0.400 1.00 1.00 C ATOM 59 C VAL A 82 -1.380 7.025 -1.034 1.00 1.00 C ATOM 60 O VAL A 82 -2.495 6.512 -0.913 1.00 1.00 O ATOM 61 CB VAL A 82 0.201 5.107 -1.188 1.00 1.00 C ATOM 62 CG1 VAL A 82 0.336 5.356 -2.700 1.00 1.00 C ATOM 63 CG2 VAL A 82 1.485 4.470 -0.653 1.00 1.00 C ATOM 0 H VAL A 82 -0.473 5.070 1.182 1.00 1.00 H new ATOM 0 HA VAL A 82 0.687 7.088 -0.441 1.00 1.00 H new ATOM 0 HB VAL A 82 -0.635 4.422 -1.042 1.00 1.00 H new ATOM 0 HG11 VAL A 82 0.581 4.420 -3.202 1.00 1.00 H new ATOM 0 HG12 VAL A 82 -0.605 5.742 -3.091 1.00 1.00 H new ATOM 0 HG13 VAL A 82 1.129 6.082 -2.880 1.00 1.00 H new ATOM 0 HG21 VAL A 82 1.710 3.569 -1.224 1.00 1.00 H new ATOM 0 HG22 VAL A 82 2.309 5.176 -0.750 1.00 1.00 H new ATOM 0 HG23 VAL A 82 1.352 4.210 0.397 1.00 1.00 H new ATOM 73 N LYS A 83 -1.170 8.117 -1.765 1.00 1.00 N ATOM 74 CA LYS A 83 -2.154 8.721 -2.650 1.00 1.00 C ATOM 75 C LYS A 83 -1.711 8.401 -4.068 1.00 1.00 C ATOM 76 O LYS A 83 -0.578 8.694 -4.463 1.00 1.00 O ATOM 77 CB LYS A 83 -2.286 10.244 -2.480 1.00 1.00 C ATOM 78 CG LYS A 83 -3.468 10.617 -1.580 1.00 1.00 C ATOM 79 CD LYS A 83 -3.516 12.139 -1.388 1.00 1.00 C ATOM 80 CE LYS A 83 -4.837 12.584 -0.758 1.00 1.00 C ATOM 81 NZ LYS A 83 -4.683 13.824 0.039 1.00 1.00 N ATOM 0 H LYS A 83 -0.282 8.619 -1.755 1.00 1.00 H new ATOM 0 HA LYS A 83 -3.137 8.315 -2.411 1.00 1.00 H new ATOM 0 HB2 LYS A 83 -1.365 10.643 -2.054 1.00 1.00 H new ATOM 0 HB3 LYS A 83 -2.413 10.709 -3.458 1.00 1.00 H new ATOM 0 HG2 LYS A 83 -4.400 10.268 -2.025 1.00 1.00 H new ATOM 0 HG3 LYS A 83 -3.371 10.122 -0.614 1.00 1.00 H new ATOM 0 HD2 LYS A 83 -2.686 12.453 -0.755 1.00 1.00 H new ATOM 0 HD3 LYS A 83 -3.387 12.632 -2.351 1.00 1.00 H new ATOM 0 HE2 LYS A 83 -5.576 12.747 -1.543 1.00 1.00 H new ATOM 0 HE3 LYS A 83 -5.220 11.788 -0.119 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 -5.448 13.882 0.741 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 -3.765 13.811 0.527 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 -4.728 14.650 -0.592 1.00 1.00 H new ATOM 95 N GLN A 84 -2.571 7.720 -4.814 1.00 1.00 N ATOM 96 CA GLN A 84 -2.384 7.579 -6.237 1.00 1.00 C ATOM 97 C GLN A 84 -2.989 8.854 -6.814 1.00 1.00 C ATOM 98 O GLN A 84 -4.013 9.349 -6.339 1.00 1.00 O ATOM 99 CB GLN A 84 -3.033 6.295 -6.785 1.00 1.00 C ATOM 100 CG GLN A 84 -3.713 6.428 -8.151 1.00 1.00 C ATOM 101 CD GLN A 84 -4.225 5.079 -8.652 1.00 1.00 C ATOM 102 OE1 GLN A 84 -5.404 4.765 -8.581 1.00 1.00 O ATOM 103 NE2 GLN A 84 -3.360 4.216 -9.148 1.00 1.00 N ATOM 0 H GLN A 84 -3.404 7.259 -4.449 1.00 1.00 H new ATOM 0 HA GLN A 84 -1.336 7.468 -6.516 1.00 1.00 H new ATOM 0 HB2 GLN A 84 -2.267 5.523 -6.854 1.00 1.00 H new ATOM 0 HB3 GLN A 84 -3.772 5.947 -6.064 1.00 1.00 H new ATOM 0 HG2 GLN A 84 -4.544 7.130 -8.079 1.00 1.00 H new ATOM 0 HG3 GLN A 84 -3.008 6.842 -8.872 1.00 1.00 H new ATOM 0 HE21 GLN A 84 -2.373 4.464 -9.214 1.00 1.00 H new ATOM 0 HE22 GLN A 84 -3.678 3.301 -9.466 1.00 1.00 H new ATOM 112 N TYR A 85 -2.371 9.350 -7.868 1.00 1.00 N ATOM 113 CA TYR A 85 -2.838 10.506 -8.617 1.00 1.00 C ATOM 114 C TYR A 85 -2.916 10.108 -10.088 1.00 1.00 C ATOM 115 O TYR A 85 -2.017 9.434 -10.581 1.00 1.00 O ATOM 116 CB TYR A 85 -1.858 11.667 -8.395 1.00 1.00 C ATOM 117 CG TYR A 85 -1.705 12.141 -6.967 1.00 1.00 C ATOM 118 CD1 TYR A 85 -2.678 12.994 -6.425 1.00 1.00 C ATOM 119 CD2 TYR A 85 -0.575 11.782 -6.202 1.00 1.00 C ATOM 120 CE1 TYR A 85 -2.513 13.526 -5.138 1.00 1.00 C ATOM 121 CE2 TYR A 85 -0.403 12.318 -4.910 1.00 1.00 C ATOM 122 CZ TYR A 85 -1.364 13.213 -4.383 1.00 1.00 C ATOM 123 OH TYR A 85 -1.205 13.767 -3.156 1.00 1.00 O ATOM 0 H TYR A 85 -1.508 8.952 -8.239 1.00 1.00 H new ATOM 0 HA TYR A 85 -3.824 10.831 -8.286 1.00 1.00 H new ATOM 0 HB2 TYR A 85 -0.878 11.365 -8.764 1.00 1.00 H new ATOM 0 HB3 TYR A 85 -2.181 12.511 -9.004 1.00 1.00 H new ATOM 0 HD1 TYR A 85 -3.557 13.242 -7.001 1.00 1.00 H new ATOM 0 HD2 TYR A 85 0.157 11.098 -6.606 1.00 1.00 H new ATOM 0 HE1 TYR A 85 -3.268 14.177 -4.724 1.00 1.00 H new ATOM 0 HE2 TYR A 85 0.462 12.046 -4.323 1.00 1.00 H new ATOM 0 HH TYR A 85 -1.756 14.575 -3.088 1.00 1.00 H new ATOM 133 N LYS A 86 -3.959 10.537 -10.800 1.00 1.00 N ATOM 134 CA LYS A 86 -4.146 10.296 -12.238 1.00 1.00 C ATOM 135 C LYS A 86 -4.513 11.609 -12.925 1.00 1.00 C ATOM 136 O LYS A 86 -5.285 12.383 -12.373 1.00 1.00 O ATOM 137 CB LYS A 86 -5.227 9.215 -12.419 1.00 1.00 C ATOM 138 CG LYS A 86 -5.600 8.977 -13.892 1.00 1.00 C ATOM 139 CD LYS A 86 -6.430 7.697 -14.039 1.00 1.00 C ATOM 140 CE LYS A 86 -6.713 7.420 -15.523 1.00 1.00 C ATOM 141 NZ LYS A 86 -7.550 6.199 -15.710 1.00 1.00 N ATOM 0 H LYS A 86 -4.719 11.076 -10.385 1.00 1.00 H new ATOM 0 HA LYS A 86 -3.228 9.934 -12.700 1.00 1.00 H new ATOM 0 HB2 LYS A 86 -4.874 8.280 -11.984 1.00 1.00 H new ATOM 0 HB3 LYS A 86 -6.120 9.506 -11.867 1.00 1.00 H new ATOM 0 HG2 LYS A 86 -6.165 9.828 -14.272 1.00 1.00 H new ATOM 0 HG3 LYS A 86 -4.695 8.901 -14.494 1.00 1.00 H new ATOM 0 HD2 LYS A 86 -5.895 6.855 -13.599 1.00 1.00 H new ATOM 0 HD3 LYS A 86 -7.369 7.798 -13.494 1.00 1.00 H new ATOM 0 HE2 LYS A 86 -7.220 8.279 -15.963 1.00 1.00 H new ATOM 0 HE3 LYS A 86 -5.770 7.299 -16.056 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 -7.719 6.046 -16.725 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 -7.055 5.375 -15.313 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 -8.460 6.324 -15.223 1.00 1.00 H new ATOM 155 N ASN A 87 -3.963 11.855 -14.110 1.00 1.00 N ATOM 156 CA ASN A 87 -4.132 13.127 -14.818 1.00 1.00 C ATOM 157 C ASN A 87 -5.100 13.008 -16.016 1.00 1.00 C ATOM 158 O ASN A 87 -4.733 12.409 -17.032 1.00 1.00 O ATOM 159 CB ASN A 87 -2.737 13.611 -15.224 1.00 1.00 C ATOM 160 CG ASN A 87 -2.731 15.000 -15.826 1.00 1.00 C ATOM 161 OD1 ASN A 87 -3.691 15.463 -16.418 1.00 1.00 O ATOM 162 ND2 ASN A 87 -1.652 15.720 -15.667 1.00 1.00 N ATOM 0 H ASN A 87 -3.386 11.179 -14.610 1.00 1.00 H new ATOM 0 HA ASN A 87 -4.600 13.864 -14.165 1.00 1.00 H new ATOM 0 HB2 ASN A 87 -2.088 13.600 -14.348 1.00 1.00 H new ATOM 0 HB3 ASN A 87 -2.313 12.910 -15.943 1.00 1.00 H new ATOM 0 HD21 ASN A 87 -1.613 16.669 -16.038 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -0.849 15.333 -15.172 1.00 1.00 H new ATOM 169 N PRO A 88 -6.308 13.612 -15.955 1.00 1.00 N ATOM 170 CA PRO A 88 -7.275 13.649 -17.060 1.00 1.00 C ATOM 171 C PRO A 88 -6.733 14.167 -18.406 1.00 1.00 C ATOM 172 O PRO A 88 -7.239 13.783 -19.463 1.00 1.00 O ATOM 173 CB PRO A 88 -8.414 14.555 -16.568 1.00 1.00 C ATOM 174 CG PRO A 88 -8.360 14.426 -15.050 1.00 1.00 C ATOM 175 CD PRO A 88 -6.867 14.273 -14.783 1.00 1.00 C ATOM 0 HA PRO A 88 -7.580 12.627 -17.286 1.00 1.00 H new ATOM 0 HB2 PRO A 88 -8.268 15.587 -16.886 1.00 1.00 H new ATOM 0 HB3 PRO A 88 -9.378 14.233 -16.962 1.00 1.00 H new ATOM 0 HG2 PRO A 88 -8.773 15.304 -14.553 1.00 1.00 H new ATOM 0 HG3 PRO A 88 -8.926 13.564 -14.696 1.00 1.00 H new ATOM 0 HD2 PRO A 88 -6.399 15.244 -14.624 1.00 1.00 H new ATOM 0 HD3 PRO A 88 -6.691 13.683 -13.883 1.00 1.00 H new ATOM 183 N HIS A 89 -5.711 15.033 -18.387 1.00 1.00 N ATOM 184 CA HIS A 89 -5.162 15.711 -19.574 1.00 1.00 C ATOM 185 C HIS A 89 -4.071 14.913 -20.307 1.00 1.00 C ATOM 186 O HIS A 89 -3.789 15.210 -21.470 1.00 1.00 O ATOM 187 CB HIS A 89 -4.640 17.100 -19.162 1.00 1.00 C ATOM 188 CG HIS A 89 -5.674 17.935 -18.446 1.00 1.00 C ATOM 189 ND1 HIS A 89 -6.718 18.623 -19.040 1.00 1.00 N ATOM 190 CD2 HIS A 89 -5.767 18.122 -17.093 1.00 1.00 C ATOM 191 CE1 HIS A 89 -7.429 19.225 -18.064 1.00 1.00 C ATOM 192 NE2 HIS A 89 -6.868 18.934 -16.873 1.00 1.00 N ATOM 0 H HIS A 89 -5.229 15.289 -17.525 1.00 1.00 H new ATOM 0 HA HIS A 89 -5.976 15.804 -20.293 1.00 1.00 H new ATOM 0 HB2 HIS A 89 -3.771 16.977 -18.516 1.00 1.00 H new ATOM 0 HB3 HIS A 89 -4.304 17.633 -20.051 1.00 1.00 H new ATOM 0 HD2 HIS A 89 -5.108 17.714 -16.341 1.00 1.00 H new ATOM 0 HE1 HIS A 89 -8.305 19.840 -18.213 1.00 1.00 H new ATOM 0 HE2 HIS A 89 -7.198 19.257 -15.964 1.00 1.00 H new ATOM 201 N THR A 90 -3.474 13.902 -19.662 1.00 1.00 N ATOM 202 CA THR A 90 -2.329 13.132 -20.200 1.00 1.00 C ATOM 203 C THR A 90 -2.507 11.612 -20.135 1.00 1.00 C ATOM 204 O THR A 90 -1.852 10.885 -20.886 1.00 1.00 O ATOM 205 CB THR A 90 -1.035 13.477 -19.449 1.00 1.00 C ATOM 206 OG1 THR A 90 -1.142 13.005 -18.127 1.00 1.00 O ATOM 207 CG2 THR A 90 -0.769 14.974 -19.338 1.00 1.00 C ATOM 0 H THR A 90 -3.772 13.586 -18.739 1.00 1.00 H new ATOM 0 HA THR A 90 -2.274 13.422 -21.249 1.00 1.00 H new ATOM 0 HB THR A 90 -0.226 13.018 -20.017 1.00 1.00 H new ATOM 0 HG1 THR A 90 -0.397 13.353 -17.594 1.00 1.00 H new ATOM 0 HG21 THR A 90 0.162 15.139 -18.795 1.00 1.00 H new ATOM 0 HG22 THR A 90 -0.688 15.404 -20.336 1.00 1.00 H new ATOM 0 HG23 THR A 90 -1.590 15.451 -18.803 1.00 1.00 H new ATOM 215 N GLY A 91 -3.383 11.114 -19.252 1.00 1.00 N ATOM 216 CA GLY A 91 -3.552 9.685 -18.967 1.00 1.00 C ATOM 217 C GLY A 91 -2.420 9.069 -18.129 1.00 1.00 C ATOM 218 O GLY A 91 -2.380 7.846 -17.978 1.00 1.00 O ATOM 0 H GLY A 91 -4.007 11.707 -18.705 1.00 1.00 H new ATOM 0 HA2 GLY A 91 -4.497 9.540 -18.443 1.00 1.00 H new ATOM 0 HA3 GLY A 91 -3.625 9.144 -19.911 1.00 1.00 H new ATOM 222 N GLU A 92 -1.498 9.876 -17.587 1.00 1.00 N ATOM 223 CA GLU A 92 -0.470 9.431 -16.659 1.00 1.00 C ATOM 224 C GLU A 92 -1.046 9.257 -15.259 1.00 1.00 C ATOM 225 O GLU A 92 -2.029 9.882 -14.854 1.00 1.00 O ATOM 226 CB GLU A 92 0.699 10.424 -16.594 1.00 1.00 C ATOM 227 CG GLU A 92 1.666 10.267 -17.766 1.00 1.00 C ATOM 228 CD GLU A 92 2.674 9.121 -17.537 1.00 1.00 C ATOM 229 OE1 GLU A 92 2.277 7.930 -17.582 1.00 1.00 O ATOM 230 OE2 GLU A 92 3.879 9.398 -17.314 1.00 1.00 O ATOM 0 H GLU A 92 -1.452 10.874 -17.790 1.00 1.00 H new ATOM 0 HA GLU A 92 -0.101 8.474 -17.028 1.00 1.00 H new ATOM 0 HB2 GLU A 92 0.307 11.441 -16.584 1.00 1.00 H new ATOM 0 HB3 GLU A 92 1.241 10.282 -15.659 1.00 1.00 H new ATOM 0 HG2 GLU A 92 1.101 10.076 -18.678 1.00 1.00 H new ATOM 0 HG3 GLU A 92 2.207 11.201 -17.916 1.00 1.00 H new ATOM 237 N VAL A 93 -0.356 8.421 -14.502 1.00 1.00 N ATOM 238 CA VAL A 93 -0.638 8.056 -13.116 1.00 1.00 C ATOM 239 C VAL A 93 0.666 8.050 -12.306 1.00 1.00 C ATOM 240 O VAL A 93 1.762 7.853 -12.835 1.00 1.00 O ATOM 241 CB VAL A 93 -1.306 6.672 -13.061 1.00 1.00 C ATOM 242 CG1 VAL A 93 -1.828 6.265 -11.665 1.00 1.00 C ATOM 243 CG2 VAL A 93 -2.494 6.585 -14.033 1.00 1.00 C ATOM 0 H VAL A 93 0.472 7.945 -14.859 1.00 1.00 H new ATOM 0 HA VAL A 93 -1.319 8.789 -12.684 1.00 1.00 H new ATOM 0 HB VAL A 93 -0.506 5.986 -13.340 1.00 1.00 H new ATOM 0 HG11 VAL A 93 -2.283 5.276 -11.721 1.00 1.00 H new ATOM 0 HG12 VAL A 93 -0.998 6.243 -10.958 1.00 1.00 H new ATOM 0 HG13 VAL A 93 -2.572 6.988 -11.330 1.00 1.00 H new ATOM 0 HG21 VAL A 93 -2.944 5.594 -13.970 1.00 1.00 H new ATOM 0 HG22 VAL A 93 -3.236 7.338 -13.769 1.00 1.00 H new ATOM 0 HG23 VAL A 93 -2.145 6.761 -15.051 1.00 1.00 H new ATOM 253 N ILE A 94 0.521 8.250 -11.004 1.00 1.00 N ATOM 254 CA ILE A 94 1.566 8.257 -9.973 1.00 1.00 C ATOM 255 C ILE A 94 1.010 7.665 -8.676 1.00 1.00 C ATOM 256 O ILE A 94 -0.199 7.543 -8.494 1.00 1.00 O ATOM 257 CB ILE A 94 2.100 9.683 -9.648 1.00 1.00 C ATOM 258 CG1 ILE A 94 1.527 10.832 -10.504 1.00 1.00 C ATOM 259 CG2 ILE A 94 3.638 9.695 -9.693 1.00 1.00 C ATOM 260 CD1 ILE A 94 1.879 12.208 -9.931 1.00 1.00 C ATOM 0 H ILE A 94 -0.400 8.426 -10.603 1.00 1.00 H new ATOM 0 HA ILE A 94 2.391 7.666 -10.372 1.00 1.00 H new ATOM 0 HB ILE A 94 1.738 9.891 -8.641 1.00 1.00 H new ATOM 0 HG12 ILE A 94 1.913 10.754 -11.520 1.00 1.00 H new ATOM 0 HG13 ILE A 94 0.443 10.732 -10.566 1.00 1.00 H new ATOM 0 HG21 ILE A 94 4.001 10.697 -9.464 1.00 1.00 H new ATOM 0 HG22 ILE A 94 4.029 8.991 -8.958 1.00 1.00 H new ATOM 0 HG23 ILE A 94 3.975 9.405 -10.688 1.00 1.00 H new ATOM 0 HD11 ILE A 94 1.455 12.986 -10.566 1.00 1.00 H new ATOM 0 HD12 ILE A 94 1.470 12.298 -8.925 1.00 1.00 H new ATOM 0 HD13 ILE A 94 2.963 12.320 -9.894 1.00 1.00 H new ATOM 272 N GLU A 95 1.912 7.400 -7.740 1.00 1.00 N ATOM 273 CA GLU A 95 1.674 6.954 -6.367 1.00 1.00 C ATOM 274 C GLU A 95 2.765 7.525 -5.453 1.00 1.00 C ATOM 275 O GLU A 95 3.955 7.283 -5.674 1.00 1.00 O ATOM 276 CB GLU A 95 1.747 5.426 -6.299 1.00 1.00 C ATOM 277 CG GLU A 95 0.449 4.752 -6.735 1.00 1.00 C ATOM 278 CD GLU A 95 0.616 3.219 -6.815 1.00 1.00 C ATOM 279 OE1 GLU A 95 0.909 2.574 -5.779 1.00 1.00 O ATOM 280 OE2 GLU A 95 0.450 2.649 -7.923 1.00 1.00 O ATOM 0 H GLU A 95 2.909 7.498 -7.933 1.00 1.00 H new ATOM 0 HA GLU A 95 0.689 7.297 -6.049 1.00 1.00 H new ATOM 0 HB2 GLU A 95 2.563 5.077 -6.932 1.00 1.00 H new ATOM 0 HB3 GLU A 95 1.984 5.123 -5.279 1.00 1.00 H new ATOM 0 HG2 GLU A 95 -0.346 4.998 -6.031 1.00 1.00 H new ATOM 0 HG3 GLU A 95 0.144 5.139 -7.707 1.00 1.00 H new ATOM 287 N THR A 96 2.374 8.291 -4.434 1.00 1.00 N ATOM 288 CA THR A 96 3.311 8.925 -3.480 1.00 1.00 C ATOM 289 C THR A 96 2.660 9.023 -2.096 1.00 1.00 C ATOM 290 O THR A 96 1.433 9.063 -1.986 1.00 1.00 O ATOM 291 CB THR A 96 3.828 10.312 -3.969 1.00 1.00 C ATOM 292 OG1 THR A 96 3.305 11.372 -3.191 1.00 1.00 O ATOM 293 CG2 THR A 96 3.510 10.675 -5.430 1.00 1.00 C ATOM 0 H THR A 96 1.394 8.496 -4.238 1.00 1.00 H new ATOM 0 HA THR A 96 4.193 8.287 -3.413 1.00 1.00 H new ATOM 0 HB THR A 96 4.907 10.199 -3.867 1.00 1.00 H new ATOM 0 HG1 THR A 96 3.652 12.225 -3.525 1.00 1.00 H new ATOM 0 HG21 THR A 96 3.918 11.660 -5.657 1.00 1.00 H new ATOM 0 HG22 THR A 96 3.957 9.935 -6.094 1.00 1.00 H new ATOM 0 HG23 THR A 96 2.430 10.687 -5.575 1.00 1.00 H new ATOM 301 N LYS A 97 3.451 9.048 -1.022 1.00 1.00 N ATOM 302 CA LYS A 97 2.973 9.220 0.367 1.00 1.00 C ATOM 303 C LYS A 97 3.048 10.695 0.825 1.00 1.00 C ATOM 304 O LYS A 97 2.836 10.990 2.003 1.00 1.00 O ATOM 305 CB LYS A 97 3.795 8.320 1.305 1.00 1.00 C ATOM 306 CG LYS A 97 3.869 6.840 0.877 1.00 1.00 C ATOM 307 CD LYS A 97 4.924 6.059 1.684 1.00 1.00 C ATOM 308 CE LYS A 97 5.269 4.692 1.067 1.00 1.00 C ATOM 309 NZ LYS A 97 6.019 4.822 -0.217 1.00 1.00 N ATOM 0 H LYS A 97 4.464 8.948 -1.086 1.00 1.00 H new ATOM 0 HA LYS A 97 1.924 8.928 0.405 1.00 1.00 H new ATOM 0 HB2 LYS A 97 4.808 8.716 1.371 1.00 1.00 H new ATOM 0 HB3 LYS A 97 3.366 8.374 2.306 1.00 1.00 H new ATOM 0 HG2 LYS A 97 2.892 6.375 1.011 1.00 1.00 H new ATOM 0 HG3 LYS A 97 4.108 6.781 -0.185 1.00 1.00 H new ATOM 0 HD2 LYS A 97 5.832 6.657 1.757 1.00 1.00 H new ATOM 0 HD3 LYS A 97 4.558 5.910 2.700 1.00 1.00 H new ATOM 0 HE2 LYS A 97 5.864 4.116 1.776 1.00 1.00 H new ATOM 0 HE3 LYS A 97 4.350 4.132 0.893 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.361 3.886 -0.516 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 5.390 5.211 -0.948 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 6.829 5.460 -0.083 1.00 1.00 H new ATOM 323 N GLY A 98 3.393 11.596 -0.099 1.00 1.00 N ATOM 324 CA GLY A 98 3.652 13.016 0.107 1.00 1.00 C ATOM 325 C GLY A 98 4.955 13.500 -0.539 1.00 1.00 C ATOM 326 O GLY A 98 5.572 12.806 -1.354 1.00 1.00 O ATOM 0 H GLY A 98 3.505 11.330 -1.077 1.00 1.00 H new ATOM 0 HA2 GLY A 98 2.819 13.591 -0.298 1.00 1.00 H new ATOM 0 HA3 GLY A 98 3.689 13.219 1.177 1.00 1.00 H new ATOM 330 N GLY A 99 5.368 14.702 -0.142 1.00 1.00 N ATOM 331 CA GLY A 99 6.670 15.283 -0.449 1.00 1.00 C ATOM 332 C GLY A 99 6.889 15.808 -1.878 1.00 1.00 C ATOM 333 O GLY A 99 6.103 15.608 -2.807 1.00 1.00 O ATOM 0 H GLY A 99 4.783 15.319 0.422 1.00 1.00 H new ATOM 0 HA2 GLY A 99 6.843 16.107 0.243 1.00 1.00 H new ATOM 0 HA3 GLY A 99 7.432 14.530 -0.246 1.00 1.00 H new ATOM 337 N ASN A 100 8.022 16.495 -2.030 1.00 1.00 N ATOM 338 CA ASN A 100 8.641 16.943 -3.276 1.00 1.00 C ATOM 339 C ASN A 100 8.904 15.715 -4.185 1.00 1.00 C ATOM 340 O ASN A 100 9.851 14.957 -3.968 1.00 1.00 O ATOM 341 CB ASN A 100 9.904 17.738 -2.863 1.00 1.00 C ATOM 342 CG ASN A 100 10.991 17.933 -3.909 1.00 1.00 C ATOM 343 OD1 ASN A 100 10.808 17.765 -5.108 1.00 1.00 O ATOM 344 ND2 ASN A 100 12.164 18.312 -3.447 1.00 1.00 N ATOM 0 H ASN A 100 8.574 16.774 -1.219 1.00 1.00 H new ATOM 0 HA ASN A 100 8.010 17.600 -3.874 1.00 1.00 H new ATOM 0 HB2 ASN A 100 9.584 18.723 -2.524 1.00 1.00 H new ATOM 0 HB3 ASN A 100 10.351 17.236 -2.005 1.00 1.00 H new ATOM 0 HD21 ASN A 100 12.939 18.471 -4.091 1.00 1.00 H new ATOM 0 HD22 ASN A 100 12.298 18.447 -2.445 1.00 1.00 H new ATOM 351 N HIS A 101 8.023 15.498 -5.174 1.00 1.00 N ATOM 352 CA HIS A 101 8.104 14.420 -6.177 1.00 1.00 C ATOM 353 C HIS A 101 7.914 14.997 -7.592 1.00 1.00 C ATOM 354 O HIS A 101 6.976 15.762 -7.812 1.00 1.00 O ATOM 355 CB HIS A 101 7.083 13.323 -5.807 1.00 1.00 C ATOM 356 CG HIS A 101 7.278 12.032 -6.571 1.00 1.00 C ATOM 357 ND1 HIS A 101 8.261 11.081 -6.339 1.00 1.00 N ATOM 358 CD2 HIS A 101 6.515 11.589 -7.618 1.00 1.00 C ATOM 359 CE1 HIS A 101 8.097 10.086 -7.233 1.00 1.00 C ATOM 360 NE2 HIS A 101 7.044 10.373 -8.024 1.00 1.00 N ATOM 0 H HIS A 101 7.203 16.090 -5.304 1.00 1.00 H new ATOM 0 HA HIS A 101 9.090 13.956 -6.178 1.00 1.00 H new ATOM 0 HB2 HIS A 101 7.154 13.118 -4.739 1.00 1.00 H new ATOM 0 HB3 HIS A 101 6.076 13.697 -5.993 1.00 1.00 H new ATOM 0 HD2 HIS A 101 5.661 12.092 -8.047 1.00 1.00 H new ATOM 0 HE1 HIS A 101 8.711 9.200 -7.304 1.00 1.00 H new ATOM 0 HE2 HIS A 101 6.696 9.795 -8.789 1.00 1.00 H new ATOM 369 N LYS A 102 8.769 14.619 -8.554 1.00 1.00 N ATOM 370 CA LYS A 102 8.869 15.250 -9.893 1.00 1.00 C ATOM 371 C LYS A 102 7.548 15.411 -10.658 1.00 1.00 C ATOM 372 O LYS A 102 7.078 16.534 -10.795 1.00 1.00 O ATOM 373 CB LYS A 102 9.971 14.564 -10.711 1.00 1.00 C ATOM 374 CG LYS A 102 10.351 15.470 -11.894 1.00 1.00 C ATOM 375 CD LYS A 102 11.582 14.964 -12.638 1.00 1.00 C ATOM 376 CE LYS A 102 12.858 15.087 -11.788 1.00 1.00 C ATOM 377 NZ LYS A 102 14.068 14.644 -12.531 1.00 1.00 N ATOM 0 H LYS A 102 9.427 13.850 -8.427 1.00 1.00 H new ATOM 0 HA LYS A 102 9.153 16.288 -9.719 1.00 1.00 H new ATOM 0 HB2 LYS A 102 10.843 14.376 -10.085 1.00 1.00 H new ATOM 0 HB3 LYS A 102 9.624 13.596 -11.074 1.00 1.00 H new ATOM 0 HG2 LYS A 102 9.511 15.532 -12.586 1.00 1.00 H new ATOM 0 HG3 LYS A 102 10.539 16.480 -11.530 1.00 1.00 H new ATOM 0 HD2 LYS A 102 11.433 13.922 -12.920 1.00 1.00 H new ATOM 0 HD3 LYS A 102 11.705 15.529 -13.562 1.00 1.00 H new ATOM 0 HE2 LYS A 102 12.985 16.123 -11.473 1.00 1.00 H new ATOM 0 HE3 LYS A 102 12.750 14.489 -10.883 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 14.905 14.743 -11.922 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 13.959 13.648 -12.810 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 14.187 15.231 -13.382 1.00 1.00 H new ATOM 391 N THR A 103 6.905 14.322 -11.086 1.00 1.00 N ATOM 392 CA THR A 103 5.672 14.394 -11.912 1.00 1.00 C ATOM 393 C THR A 103 4.545 15.138 -11.197 1.00 1.00 C ATOM 394 O THR A 103 3.875 15.988 -11.781 1.00 1.00 O ATOM 395 CB THR A 103 5.189 12.995 -12.335 1.00 1.00 C ATOM 396 OG1 THR A 103 6.248 12.310 -12.972 1.00 1.00 O ATOM 397 CG2 THR A 103 4.013 13.099 -13.302 1.00 1.00 C ATOM 0 H THR A 103 7.210 13.371 -10.879 1.00 1.00 H new ATOM 0 HA THR A 103 5.937 14.956 -12.807 1.00 1.00 H new ATOM 0 HB THR A 103 4.867 12.454 -11.445 1.00 1.00 H new ATOM 0 HG1 THR A 103 5.945 11.418 -13.242 1.00 1.00 H new ATOM 0 HG21 THR A 103 3.688 12.099 -13.588 1.00 1.00 H new ATOM 0 HG22 THR A 103 3.189 13.624 -12.818 1.00 1.00 H new ATOM 0 HG23 THR A 103 4.321 13.649 -14.192 1.00 1.00 H new ATOM 405 N LEU A 104 4.396 14.882 -9.892 1.00 1.00 N ATOM 406 CA LEU A 104 3.415 15.538 -9.026 1.00 1.00 C ATOM 407 C LEU A 104 3.606 17.067 -9.005 1.00 1.00 C ATOM 408 O LEU A 104 2.632 17.815 -9.071 1.00 1.00 O ATOM 409 CB LEU A 104 3.524 14.891 -7.626 1.00 1.00 C ATOM 410 CG LEU A 104 2.503 15.369 -6.579 1.00 1.00 C ATOM 411 CD1 LEU A 104 1.068 15.092 -7.030 1.00 1.00 C ATOM 412 CD2 LEU A 104 2.734 14.638 -5.257 1.00 1.00 C ATOM 0 H LEU A 104 4.969 14.197 -9.399 1.00 1.00 H new ATOM 0 HA LEU A 104 2.405 15.391 -9.409 1.00 1.00 H new ATOM 0 HB2 LEU A 104 3.421 13.812 -7.738 1.00 1.00 H new ATOM 0 HB3 LEU A 104 4.526 15.077 -7.239 1.00 1.00 H new ATOM 0 HG LEU A 104 2.640 16.443 -6.457 1.00 1.00 H new ATOM 0 HD11 LEU A 104 0.373 15.442 -6.267 1.00 1.00 H new ATOM 0 HD12 LEU A 104 0.873 15.616 -7.966 1.00 1.00 H new ATOM 0 HD13 LEU A 104 0.934 14.021 -7.179 1.00 1.00 H new ATOM 0 HD21 LEU A 104 2.008 14.981 -4.520 1.00 1.00 H new ATOM 0 HD22 LEU A 104 2.617 13.565 -5.409 1.00 1.00 H new ATOM 0 HD23 LEU A 104 3.742 14.846 -4.898 1.00 1.00 H new ATOM 424 N LYS A 105 4.860 17.548 -8.998 1.00 1.00 N ATOM 425 CA LYS A 105 5.188 18.980 -9.076 1.00 1.00 C ATOM 426 C LYS A 105 4.841 19.581 -10.438 1.00 1.00 C ATOM 427 O LYS A 105 4.366 20.713 -10.486 1.00 1.00 O ATOM 428 CB LYS A 105 6.671 19.196 -8.701 1.00 1.00 C ATOM 429 CG LYS A 105 7.165 20.654 -8.786 1.00 1.00 C ATOM 430 CD LYS A 105 6.447 21.649 -7.859 1.00 1.00 C ATOM 431 CE LYS A 105 6.843 21.456 -6.389 1.00 1.00 C ATOM 432 NZ LYS A 105 6.137 22.423 -5.502 1.00 1.00 N ATOM 0 H LYS A 105 5.682 16.947 -8.937 1.00 1.00 H new ATOM 0 HA LYS A 105 4.570 19.514 -8.354 1.00 1.00 H new ATOM 0 HB2 LYS A 105 6.828 18.835 -7.685 1.00 1.00 H new ATOM 0 HB3 LYS A 105 7.288 18.582 -9.357 1.00 1.00 H new ATOM 0 HG2 LYS A 105 8.230 20.673 -8.556 1.00 1.00 H new ATOM 0 HG3 LYS A 105 7.055 20.998 -9.815 1.00 1.00 H new ATOM 0 HD2 LYS A 105 6.684 22.667 -8.167 1.00 1.00 H new ATOM 0 HD3 LYS A 105 5.369 21.527 -7.963 1.00 1.00 H new ATOM 0 HE2 LYS A 105 6.609 20.438 -6.079 1.00 1.00 H new ATOM 0 HE3 LYS A 105 7.920 21.582 -6.282 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 6.427 22.265 -4.516 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 6.381 23.394 -5.784 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 5.110 22.285 -5.587 1.00 1.00 H new ATOM 446 N GLU A 106 5.004 18.845 -11.536 1.00 1.00 N ATOM 447 CA GLU A 106 4.662 19.364 -12.864 1.00 1.00 C ATOM 448 C GLU A 106 3.164 19.571 -12.991 1.00 1.00 C ATOM 449 O GLU A 106 2.703 20.591 -13.486 1.00 1.00 O ATOM 450 CB GLU A 106 5.090 18.427 -13.994 1.00 1.00 C ATOM 451 CG GLU A 106 6.517 17.932 -13.836 1.00 1.00 C ATOM 452 CD GLU A 106 7.038 17.301 -15.140 1.00 1.00 C ATOM 453 OE1 GLU A 106 6.855 16.077 -15.347 1.00 1.00 O ATOM 454 OE2 GLU A 106 7.637 18.028 -15.971 1.00 1.00 O ATOM 0 H GLU A 106 5.369 17.892 -11.536 1.00 1.00 H new ATOM 0 HA GLU A 106 5.200 20.307 -12.958 1.00 1.00 H new ATOM 0 HB2 GLU A 106 4.415 17.572 -14.027 1.00 1.00 H new ATOM 0 HB3 GLU A 106 4.993 18.946 -14.947 1.00 1.00 H new ATOM 0 HG2 GLU A 106 7.162 18.762 -13.548 1.00 1.00 H new ATOM 0 HG3 GLU A 106 6.563 17.199 -13.031 1.00 1.00 H new ATOM 461 N TRP A 107 2.393 18.616 -12.478 1.00 1.00 N ATOM 462 CA TRP A 107 0.930 18.719 -12.489 1.00 1.00 C ATOM 463 C TRP A 107 0.413 19.909 -11.664 1.00 1.00 C ATOM 464 O TRP A 107 -0.525 20.595 -12.078 1.00 1.00 O ATOM 465 CB TRP A 107 0.302 17.403 -12.021 1.00 1.00 C ATOM 466 CG TRP A 107 0.552 16.168 -12.833 1.00 1.00 C ATOM 467 CD1 TRP A 107 1.375 16.030 -13.903 1.00 1.00 C ATOM 468 CD2 TRP A 107 -0.035 14.847 -12.621 1.00 1.00 C ATOM 469 NE1 TRP A 107 1.347 14.724 -14.345 1.00 1.00 N ATOM 470 CE2 TRP A 107 0.544 13.944 -13.554 1.00 1.00 C ATOM 471 CE3 TRP A 107 -0.998 14.325 -11.735 1.00 1.00 C ATOM 472 CZ2 TRP A 107 0.253 12.578 -13.559 1.00 1.00 C ATOM 473 CZ3 TRP A 107 -1.355 12.964 -11.781 1.00 1.00 C ATOM 474 CH2 TRP A 107 -0.712 12.086 -12.671 1.00 1.00 C ATOM 0 H TRP A 107 2.752 17.763 -12.050 1.00 1.00 H new ATOM 0 HA TRP A 107 0.626 18.908 -13.519 1.00 1.00 H new ATOM 0 HB2 TRP A 107 0.651 17.210 -11.007 1.00 1.00 H new ATOM 0 HB3 TRP A 107 -0.776 17.551 -11.964 1.00 1.00 H new ATOM 0 HD1 TRP A 107 1.963 16.823 -14.342 1.00 1.00 H new ATOM 0 HE1 TRP A 107 1.859 14.382 -15.158 1.00 1.00 H new ATOM 0 HE3 TRP A 107 -1.468 14.976 -11.013 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 0.764 11.911 -14.237 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 -2.129 12.591 -11.127 1.00 1.00 H new ATOM 0 HH2 TRP A 107 -0.961 11.035 -12.670 1.00 1.00 H new ATOM 485 N LYS A 108 1.068 20.227 -10.539 1.00 1.00 N ATOM 486 CA LYS A 108 0.782 21.455 -9.770 1.00 1.00 C ATOM 487 C LYS A 108 1.128 22.728 -10.552 1.00 1.00 C ATOM 488 O LYS A 108 0.406 23.715 -10.444 1.00 1.00 O ATOM 489 CB LYS A 108 1.563 21.473 -8.451 1.00 1.00 C ATOM 490 CG LYS A 108 1.028 20.437 -7.467 1.00 1.00 C ATOM 491 CD LYS A 108 1.707 20.640 -6.113 1.00 1.00 C ATOM 492 CE LYS A 108 1.253 19.533 -5.164 1.00 1.00 C ATOM 493 NZ LYS A 108 1.743 19.800 -3.794 1.00 1.00 N ATOM 0 H LYS A 108 1.805 19.649 -10.136 1.00 1.00 H new ATOM 0 HA LYS A 108 -0.290 21.443 -9.574 1.00 1.00 H new ATOM 0 HB2 LYS A 108 2.617 21.277 -8.649 1.00 1.00 H new ATOM 0 HB3 LYS A 108 1.501 22.465 -8.005 1.00 1.00 H new ATOM 0 HG2 LYS A 108 -0.053 20.537 -7.365 1.00 1.00 H new ATOM 0 HG3 LYS A 108 1.221 19.430 -7.838 1.00 1.00 H new ATOM 0 HD2 LYS A 108 2.791 20.618 -6.227 1.00 1.00 H new ATOM 0 HD3 LYS A 108 1.449 21.617 -5.704 1.00 1.00 H new ATOM 0 HE2 LYS A 108 0.165 19.469 -5.163 1.00 1.00 H new ATOM 0 HE3 LYS A 108 1.628 18.570 -5.511 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 1.428 19.040 -3.158 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 2.782 19.839 -3.798 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 1.364 20.709 -3.461 1.00 1.00 H new ATOM 507 N ALA A 109 2.205 22.710 -11.345 1.00 1.00 N ATOM 508 CA ALA A 109 2.595 23.836 -12.183 1.00 1.00 C ATOM 509 C ALA A 109 1.581 24.061 -13.312 1.00 1.00 C ATOM 510 O ALA A 109 1.134 25.185 -13.558 1.00 1.00 O ATOM 511 CB ALA A 109 3.973 23.542 -12.791 1.00 1.00 C ATOM 0 H ALA A 109 2.830 21.907 -11.420 1.00 1.00 H new ATOM 0 HA ALA A 109 2.629 24.737 -11.570 1.00 1.00 H new ATOM 0 HB1 ALA A 109 4.278 24.377 -13.421 1.00 1.00 H new ATOM 0 HB2 ALA A 109 4.702 23.405 -11.992 1.00 1.00 H new ATOM 0 HB3 ALA A 109 3.919 22.634 -13.392 1.00 1.00 H new ATOM 517 N LYS A 110 1.234 22.964 -13.993 1.00 1.00 N ATOM 518 CA LYS A 110 0.470 22.941 -15.224 1.00 1.00 C ATOM 519 C LYS A 110 -1.038 23.176 -15.036 1.00 1.00 C ATOM 520 O LYS A 110 -1.654 23.805 -15.900 1.00 1.00 O ATOM 521 CB LYS A 110 0.748 21.620 -15.956 1.00 1.00 C ATOM 522 CG LYS A 110 2.137 21.607 -16.621 1.00 1.00 C ATOM 523 CD LYS A 110 2.461 20.268 -17.306 1.00 1.00 C ATOM 524 CE LYS A 110 1.686 20.061 -18.620 1.00 1.00 C ATOM 525 NZ LYS A 110 2.254 20.847 -19.758 1.00 1.00 N ATOM 0 H LYS A 110 1.495 22.030 -13.678 1.00 1.00 H new ATOM 0 HA LYS A 110 0.802 23.785 -15.828 1.00 1.00 H new ATOM 0 HB2 LYS A 110 0.677 20.793 -15.250 1.00 1.00 H new ATOM 0 HB3 LYS A 110 -0.018 21.458 -16.714 1.00 1.00 H new ATOM 0 HG2 LYS A 110 2.189 22.408 -17.358 1.00 1.00 H new ATOM 0 HG3 LYS A 110 2.897 21.817 -15.868 1.00 1.00 H new ATOM 0 HD2 LYS A 110 3.531 20.220 -17.510 1.00 1.00 H new ATOM 0 HD3 LYS A 110 2.230 19.451 -16.622 1.00 1.00 H new ATOM 0 HE2 LYS A 110 1.692 19.002 -18.877 1.00 1.00 H new ATOM 0 HE3 LYS A 110 0.645 20.347 -18.471 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 1.694 20.670 -20.616 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 2.224 21.861 -19.529 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 3.239 20.558 -19.922 1.00 1.00 H new ATOM 539 N TRP A 111 -1.612 22.712 -13.917 1.00 1.00 N ATOM 540 CA TRP A 111 -3.061 22.795 -13.640 1.00 1.00 C ATOM 541 C TRP A 111 -3.403 23.283 -12.220 1.00 1.00 C ATOM 542 O TRP A 111 -4.229 24.188 -12.086 1.00 1.00 O ATOM 543 CB TRP A 111 -3.729 21.442 -13.935 1.00 1.00 C ATOM 544 CG TRP A 111 -3.545 20.933 -15.339 1.00 1.00 C ATOM 545 CD1 TRP A 111 -4.255 21.320 -16.423 1.00 1.00 C ATOM 546 CD2 TRP A 111 -2.550 19.992 -15.843 1.00 1.00 C ATOM 547 NE1 TRP A 111 -3.764 20.693 -17.554 1.00 1.00 N ATOM 548 CE2 TRP A 111 -2.697 19.872 -17.256 1.00 1.00 C ATOM 549 CE3 TRP A 111 -1.516 19.250 -15.242 1.00 1.00 C ATOM 550 CZ2 TRP A 111 -1.861 19.053 -18.031 1.00 1.00 C ATOM 551 CZ3 TRP A 111 -0.639 18.462 -16.012 1.00 1.00 C ATOM 552 CH2 TRP A 111 -0.824 18.339 -17.400 1.00 1.00 C ATOM 0 H TRP A 111 -1.082 22.264 -13.169 1.00 1.00 H new ATOM 0 HA TRP A 111 -3.460 23.558 -14.309 1.00 1.00 H new ATOM 0 HB2 TRP A 111 -3.334 20.700 -13.241 1.00 1.00 H new ATOM 0 HB3 TRP A 111 -4.797 21.530 -13.734 1.00 1.00 H new ATOM 0 HD1 TRP A 111 -5.082 22.015 -16.408 1.00 1.00 H new ATOM 0 HE1 TRP A 111 -4.144 20.822 -18.492 1.00 1.00 H new ATOM 0 HE3 TRP A 111 -1.393 19.286 -14.170 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 -2.011 18.971 -19.097 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 0.181 17.949 -15.533 1.00 1.00 H new ATOM 0 HH2 TRP A 111 -0.174 17.700 -17.980 1.00 1.00 H new ATOM 563 N GLY A 112 -2.762 22.747 -11.169 1.00 1.00 N ATOM 564 CA GLY A 112 -2.848 23.281 -9.792 1.00 1.00 C ATOM 565 C GLY A 112 -2.951 22.223 -8.682 1.00 1.00 C ATOM 566 O GLY A 112 -3.473 21.137 -8.919 1.00 1.00 O ATOM 0 H GLY A 112 -2.164 21.924 -11.247 1.00 1.00 H new ATOM 0 HA2 GLY A 112 -1.969 23.897 -9.603 1.00 1.00 H new ATOM 0 HA3 GLY A 112 -3.716 23.937 -9.728 1.00 1.00 H new ATOM 570 N PRO A 113 -2.520 22.521 -7.438 1.00 1.00 N ATOM 571 CA PRO A 113 -2.584 21.575 -6.316 1.00 1.00 C ATOM 572 C PRO A 113 -4.013 21.159 -5.932 1.00 1.00 C ATOM 573 O PRO A 113 -4.226 20.014 -5.541 1.00 1.00 O ATOM 574 CB PRO A 113 -1.851 22.251 -5.153 1.00 1.00 C ATOM 575 CG PRO A 113 -1.887 23.738 -5.496 1.00 1.00 C ATOM 576 CD PRO A 113 -1.886 23.766 -7.021 1.00 1.00 C ATOM 0 HA PRO A 113 -2.113 20.634 -6.599 1.00 1.00 H new ATOM 0 HB2 PRO A 113 -2.344 22.050 -4.202 1.00 1.00 H new ATOM 0 HB3 PRO A 113 -0.827 21.888 -5.064 1.00 1.00 H new ATOM 0 HG2 PRO A 113 -2.776 24.220 -5.089 1.00 1.00 H new ATOM 0 HG3 PRO A 113 -1.024 24.263 -5.087 1.00 1.00 H new ATOM 0 HD2 PRO A 113 -2.434 24.630 -7.397 1.00 1.00 H new ATOM 0 HD3 PRO A 113 -0.871 23.838 -7.411 1.00 1.00 H new ATOM 584 N GLU A 114 -4.999 22.044 -6.097 1.00 1.00 N ATOM 585 CA GLU A 114 -6.416 21.749 -5.844 1.00 1.00 C ATOM 586 C GLU A 114 -6.925 20.660 -6.785 1.00 1.00 C ATOM 587 O GLU A 114 -7.554 19.684 -6.373 1.00 1.00 O ATOM 588 CB GLU A 114 -7.265 23.001 -6.081 1.00 1.00 C ATOM 589 CG GLU A 114 -6.702 24.271 -5.443 1.00 1.00 C ATOM 590 CD GLU A 114 -7.715 25.431 -5.526 1.00 1.00 C ATOM 591 OE1 GLU A 114 -7.738 26.160 -6.547 1.00 1.00 O ATOM 592 OE2 GLU A 114 -8.493 25.633 -4.560 1.00 1.00 O ATOM 0 H GLU A 114 -4.836 23.000 -6.414 1.00 1.00 H new ATOM 0 HA GLU A 114 -6.500 21.415 -4.810 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -7.364 23.161 -7.155 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -8.267 22.826 -5.691 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -6.451 24.077 -4.400 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -5.777 24.555 -5.946 1.00 1.00 H new ATOM 599 N ALA A 115 -6.590 20.829 -8.066 1.00 1.00 N ATOM 600 CA ALA A 115 -6.895 19.896 -9.144 1.00 1.00 C ATOM 601 C ALA A 115 -6.274 18.533 -8.843 1.00 1.00 C ATOM 602 O ALA A 115 -6.953 17.511 -8.783 1.00 1.00 O ATOM 603 CB ALA A 115 -6.325 20.462 -10.453 1.00 1.00 C ATOM 0 H ALA A 115 -6.080 21.651 -8.389 1.00 1.00 H new ATOM 0 HA ALA A 115 -7.974 19.769 -9.236 1.00 1.00 H new ATOM 0 HB1 ALA A 115 -6.544 19.776 -11.272 1.00 1.00 H new ATOM 0 HB2 ALA A 115 -6.780 21.431 -10.659 1.00 1.00 H new ATOM 0 HB3 ALA A 115 -5.246 20.581 -10.358 1.00 1.00 H new ATOM 609 N VAL A 116 -4.970 18.569 -8.583 1.00 1.00 N ATOM 610 CA VAL A 116 -4.115 17.421 -8.340 1.00 1.00 C ATOM 611 C VAL A 116 -4.624 16.571 -7.174 1.00 1.00 C ATOM 612 O VAL A 116 -4.783 15.361 -7.316 1.00 1.00 O ATOM 613 CB VAL A 116 -2.682 17.932 -8.138 1.00 1.00 C ATOM 614 CG1 VAL A 116 -1.709 16.937 -7.501 1.00 1.00 C ATOM 615 CG2 VAL A 116 -2.127 18.361 -9.503 1.00 1.00 C ATOM 0 H VAL A 116 -4.458 19.450 -8.535 1.00 1.00 H new ATOM 0 HA VAL A 116 -4.129 16.749 -9.198 1.00 1.00 H new ATOM 0 HB VAL A 116 -2.757 18.757 -7.429 1.00 1.00 H new ATOM 0 HG11 VAL A 116 -0.727 17.400 -7.404 1.00 1.00 H new ATOM 0 HG12 VAL A 116 -2.074 16.652 -6.514 1.00 1.00 H new ATOM 0 HG13 VAL A 116 -1.632 16.050 -8.130 1.00 1.00 H new ATOM 0 HG21 VAL A 116 -1.108 18.728 -9.382 1.00 1.00 H new ATOM 0 HG22 VAL A 116 -2.127 17.507 -10.181 1.00 1.00 H new ATOM 0 HG23 VAL A 116 -2.751 19.153 -9.917 1.00 1.00 H new ATOM 625 N GLU A 117 -4.959 17.200 -6.045 1.00 1.00 N ATOM 626 CA GLU A 117 -5.552 16.510 -4.890 1.00 1.00 C ATOM 627 C GLU A 117 -6.972 16.000 -5.178 1.00 1.00 C ATOM 628 O GLU A 117 -7.350 14.928 -4.699 1.00 1.00 O ATOM 629 CB GLU A 117 -5.580 17.455 -3.679 1.00 1.00 C ATOM 630 CG GLU A 117 -4.199 17.634 -3.039 1.00 1.00 C ATOM 631 CD GLU A 117 -3.850 16.412 -2.154 1.00 1.00 C ATOM 632 OE1 GLU A 117 -4.302 16.357 -0.984 1.00 1.00 O ATOM 633 OE2 GLU A 117 -3.194 15.455 -2.628 1.00 1.00 O ATOM 0 H GLU A 117 -4.828 18.202 -5.903 1.00 1.00 H new ATOM 0 HA GLU A 117 -4.929 15.641 -4.677 1.00 1.00 H new ATOM 0 HB2 GLU A 117 -5.961 18.428 -3.991 1.00 1.00 H new ATOM 0 HB3 GLU A 117 -6.274 17.065 -2.934 1.00 1.00 H new ATOM 0 HG2 GLU A 117 -3.444 17.755 -3.816 1.00 1.00 H new ATOM 0 HG3 GLU A 117 -4.185 18.543 -2.437 1.00 1.00 H new ATOM 640 N SER A 118 -7.756 16.729 -5.979 1.00 1.00 N ATOM 641 CA SER A 118 -9.122 16.322 -6.359 1.00 1.00 C ATOM 642 C SER A 118 -9.145 15.071 -7.249 1.00 1.00 C ATOM 643 O SER A 118 -10.070 14.262 -7.157 1.00 1.00 O ATOM 644 CB SER A 118 -9.881 17.452 -7.067 1.00 1.00 C ATOM 645 OG SER A 118 -10.013 18.580 -6.222 1.00 1.00 O ATOM 0 H SER A 118 -7.466 17.619 -6.385 1.00 1.00 H new ATOM 0 HA SER A 118 -9.621 16.085 -5.420 1.00 1.00 H new ATOM 0 HB2 SER A 118 -9.353 17.735 -7.978 1.00 1.00 H new ATOM 0 HB3 SER A 118 -10.868 17.100 -7.367 1.00 1.00 H new ATOM 0 HG SER A 118 -9.225 19.155 -6.318 1.00 1.00 H new ATOM 651 N TRP A 119 -8.114 14.885 -8.079 1.00 1.00 N ATOM 652 CA TRP A 119 -7.929 13.684 -8.901 1.00 1.00 C ATOM 653 C TRP A 119 -7.460 12.443 -8.112 1.00 1.00 C ATOM 654 O TRP A 119 -7.418 11.346 -8.680 1.00 1.00 O ATOM 655 CB TRP A 119 -6.905 13.957 -10.012 1.00 1.00 C ATOM 656 CG TRP A 119 -7.070 15.151 -10.905 1.00 1.00 C ATOM 657 CD1 TRP A 119 -8.226 15.792 -11.203 1.00 1.00 C ATOM 658 CD2 TRP A 119 -6.027 15.853 -11.652 1.00 1.00 C ATOM 659 NE1 TRP A 119 -7.965 16.862 -12.041 1.00 1.00 N ATOM 660 CE2 TRP A 119 -6.623 16.946 -12.349 1.00 1.00 C ATOM 661 CE3 TRP A 119 -4.636 15.668 -11.818 1.00 1.00 C ATOM 662 CZ2 TRP A 119 -5.876 17.825 -13.148 1.00 1.00 C ATOM 663 CZ3 TRP A 119 -3.879 16.535 -12.631 1.00 1.00 C ATOM 664 CH2 TRP A 119 -4.492 17.616 -13.286 1.00 1.00 C ATOM 0 H TRP A 119 -7.373 15.575 -8.201 1.00 1.00 H new ATOM 0 HA TRP A 119 -8.915 13.459 -9.307 1.00 1.00 H new ATOM 0 HB2 TRP A 119 -5.927 14.039 -9.539 1.00 1.00 H new ATOM 0 HB3 TRP A 119 -6.877 13.075 -10.652 1.00 1.00 H new ATOM 0 HD1 TRP A 119 -9.204 15.510 -10.841 1.00 1.00 H new ATOM 0 HE1 TRP A 119 -8.675 17.507 -12.387 1.00 1.00 H new ATOM 0 HE3 TRP A 119 -4.145 14.849 -11.314 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 -6.357 18.651 -13.650 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 -2.819 16.367 -12.751 1.00 1.00 H new ATOM 0 HH2 TRP A 119 -3.902 18.285 -13.894 1.00 1.00 H new ATOM 675 N ALA A 120 -7.042 12.585 -6.846 1.00 1.00 N ATOM 676 CA ALA A 120 -6.407 11.514 -6.099 1.00 1.00 C ATOM 677 C ALA A 120 -7.337 10.355 -5.700 1.00 1.00 C ATOM 678 O ALA A 120 -8.570 10.406 -5.746 1.00 1.00 O ATOM 679 CB ALA A 120 -5.686 12.067 -4.860 1.00 1.00 C ATOM 0 H ALA A 120 -7.140 13.453 -6.319 1.00 1.00 H new ATOM 0 HA ALA A 120 -5.686 11.081 -6.793 1.00 1.00 H new ATOM 0 HB1 ALA A 120 -5.218 11.247 -4.315 1.00 1.00 H new ATOM 0 HB2 ALA A 120 -4.922 12.779 -5.171 1.00 1.00 H new ATOM 0 HB3 ALA A 120 -6.406 12.567 -4.213 1.00 1.00 H new ATOM 685 N THR A 121 -6.653 9.322 -5.236 1.00 1.00 N ATOM 686 CA THR A 121 -7.116 8.001 -4.797 1.00 1.00 C ATOM 687 C THR A 121 -6.276 7.594 -3.595 1.00 1.00 C ATOM 688 O THR A 121 -5.079 7.850 -3.578 1.00 1.00 O ATOM 689 CB THR A 121 -6.874 6.998 -5.931 1.00 1.00 C ATOM 690 OG1 THR A 121 -7.531 7.388 -7.125 1.00 1.00 O ATOM 691 CG2 THR A 121 -7.387 5.614 -5.540 1.00 1.00 C ATOM 0 H THR A 121 -5.639 9.391 -5.145 1.00 1.00 H new ATOM 0 HA THR A 121 -8.175 8.023 -4.540 1.00 1.00 H new ATOM 0 HB THR A 121 -5.798 6.972 -6.103 1.00 1.00 H new ATOM 0 HG1 THR A 121 -7.354 6.727 -7.827 1.00 1.00 H new ATOM 0 HG21 THR A 121 -7.207 4.915 -6.357 1.00 1.00 H new ATOM 0 HG22 THR A 121 -6.864 5.271 -4.647 1.00 1.00 H new ATOM 0 HG23 THR A 121 -8.457 5.666 -5.337 1.00 1.00 H new ATOM 699 N LEU A 122 -6.866 6.933 -2.605 1.00 1.00 N ATOM 700 CA LEU A 122 -6.198 6.579 -1.347 1.00 1.00 C ATOM 701 C LEU A 122 -5.935 5.067 -1.317 1.00 1.00 C ATOM 702 O LEU A 122 -6.854 4.258 -1.456 1.00 1.00 O ATOM 703 CB LEU A 122 -7.059 7.090 -0.177 1.00 1.00 C ATOM 704 CG LEU A 122 -6.266 7.342 1.122 1.00 1.00 C ATOM 705 CD1 LEU A 122 -7.193 7.975 2.159 1.00 1.00 C ATOM 706 CD2 LEU A 122 -5.665 6.075 1.726 1.00 1.00 C ATOM 0 H LEU A 122 -7.836 6.621 -2.650 1.00 1.00 H new ATOM 0 HA LEU A 122 -5.222 7.056 -1.257 1.00 1.00 H new ATOM 0 HB2 LEU A 122 -7.549 8.016 -0.477 1.00 1.00 H new ATOM 0 HB3 LEU A 122 -7.847 6.364 0.025 1.00 1.00 H new ATOM 0 HG LEU A 122 -5.439 8.001 0.858 1.00 1.00 H new ATOM 0 HD11 LEU A 122 -6.639 8.156 3.080 1.00 1.00 H new ATOM 0 HD12 LEU A 122 -7.577 8.920 1.775 1.00 1.00 H new ATOM 0 HD13 LEU A 122 -8.025 7.301 2.363 1.00 1.00 H new ATOM 0 HD21 LEU A 122 -5.122 6.328 2.637 1.00 1.00 H new ATOM 0 HD22 LEU A 122 -6.463 5.371 1.963 1.00 1.00 H new ATOM 0 HD23 LEU A 122 -4.981 5.620 1.010 1.00 1.00 H new ATOM 718 N LEU A 123 -4.663 4.703 -1.159 1.00 1.00 N ATOM 719 CA LEU A 123 -4.131 3.349 -1.251 1.00 1.00 C ATOM 720 C LEU A 123 -3.459 2.935 0.069 1.00 1.00 C ATOM 721 O LEU A 123 -2.570 3.613 0.588 1.00 1.00 O ATOM 722 CB LEU A 123 -3.147 3.282 -2.435 1.00 1.00 C ATOM 723 CG LEU A 123 -3.762 3.616 -3.801 1.00 1.00 C ATOM 724 CD1 LEU A 123 -2.674 3.457 -4.859 1.00 1.00 C ATOM 725 CD2 LEU A 123 -4.922 2.697 -4.174 1.00 1.00 C ATOM 0 H LEU A 123 -3.936 5.387 -0.951 1.00 1.00 H new ATOM 0 HA LEU A 123 -4.944 2.644 -1.426 1.00 1.00 H new ATOM 0 HB2 LEU A 123 -2.324 3.970 -2.245 1.00 1.00 H new ATOM 0 HB3 LEU A 123 -2.721 2.280 -2.479 1.00 1.00 H new ATOM 0 HG LEU A 123 -4.151 4.633 -3.748 1.00 1.00 H new ATOM 0 HD11 LEU A 123 -3.085 3.689 -5.841 1.00 1.00 H new ATOM 0 HD12 LEU A 123 -1.851 4.138 -4.640 1.00 1.00 H new ATOM 0 HD13 LEU A 123 -2.307 2.431 -4.852 1.00 1.00 H new ATOM 0 HD21 LEU A 123 -5.314 2.984 -5.150 1.00 1.00 H new ATOM 0 HD22 LEU A 123 -4.571 1.666 -4.213 1.00 1.00 H new ATOM 0 HD23 LEU A 123 -5.710 2.784 -3.426 1.00 1.00 H new