USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 317 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 1 LYS NZ :NH3+ -146:sc= -2.66! (180deg=-4.64!) USER MOD Set 1.2: B 27 HIS : no HD1:sc= -3.14! C(o=-5.8!,f=-5.5!) USER MOD Single : A 1 LYS N :NH3+ -170:sc= -0.131 (180deg=-0.287) USER MOD Single : A 6 LYS NZ :NH3+ 161:sc= -0.195 (180deg=-1.11) USER MOD Single : A 8 ASN : amide:sc= -7.21! C(o=-7.2!,f=-3.8!) USER MOD Single : B 21 LYS NZ :NH3+ 167:sc=-0.00795 (180deg=-0.176) USER MOD Single : B 25 THR OG1 : rot -2:sc= 0.248 USER MOD Single : B 30 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.238) USER MOD Single : B 34 LYS NZ :NH3+ -152:sc= -1.12 (180deg=-2.42!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -20.904 7.308 -5.667 1.00 1.61 N ATOM 2 CA LYS A 1 -21.691 8.575 -5.662 1.00 0.97 C ATOM 3 C LYS A 1 -20.988 9.614 -6.530 1.00 0.57 C ATOM 4 O LYS A 1 -21.586 10.575 -6.973 1.00 1.10 O ATOM 5 CB LYS A 1 -21.814 9.093 -4.226 1.00 1.90 C ATOM 6 CG LYS A 1 -22.704 10.342 -4.201 1.00 1.99 C ATOM 7 CD LYS A 1 -23.203 10.605 -2.772 1.00 2.41 C ATOM 8 CE LYS A 1 -22.028 10.569 -1.784 1.00 3.14 C ATOM 9 NZ LYS A 1 -21.739 9.157 -1.405 1.00 3.88 N ATOM 0 H1 LYS A 1 -21.461 6.552 -5.220 1.00 1.61 H new ATOM 0 H2 LYS A 1 -20.682 7.041 -6.647 1.00 1.61 H new ATOM 0 H3 LYS A 1 -20.020 7.446 -5.137 1.00 1.61 H new ATOM 0 HA LYS A 1 -22.687 8.389 -6.063 1.00 0.97 H new ATOM 0 HB2 LYS A 1 -22.238 8.320 -3.585 1.00 1.90 H new ATOM 0 HB3 LYS A 1 -20.827 9.330 -3.829 1.00 1.90 H new ATOM 0 HG2 LYS A 1 -22.145 11.204 -4.564 1.00 1.99 H new ATOM 0 HG3 LYS A 1 -23.552 10.207 -4.872 1.00 1.99 H new ATOM 0 HD2 LYS A 1 -23.698 11.575 -2.725 1.00 2.41 H new ATOM 0 HD3 LYS A 1 -23.944 9.856 -2.494 1.00 2.41 H new ATOM 0 HE2 LYS A 1 -21.146 11.023 -2.235 1.00 3.14 H new ATOM 0 HE3 LYS A 1 -22.268 11.153 -0.896 1.00 3.14 H new ATOM 0 HZ1 LYS A 1 -21.419 9.122 -0.416 1.00 3.88 H new ATOM 0 HZ2 LYS A 1 -22.602 8.586 -1.510 1.00 3.88 H new ATOM 0 HZ3 LYS A 1 -20.994 8.777 -2.024 1.00 3.88 H new ATOM 25 N VAL A 2 -19.726 9.425 -6.779 1.00 0.65 N ATOM 26 CA VAL A 2 -18.973 10.394 -7.620 1.00 0.45 C ATOM 27 C VAL A 2 -17.766 9.673 -8.232 1.00 0.47 C ATOM 28 O VAL A 2 -17.748 9.363 -9.408 1.00 0.88 O ATOM 29 CB VAL A 2 -18.516 11.569 -6.733 1.00 0.73 C ATOM 30 CG1 VAL A 2 -17.338 12.314 -7.387 1.00 1.03 C ATOM 31 CG2 VAL A 2 -19.680 12.555 -6.515 1.00 1.00 C ATOM 0 H VAL A 2 -19.179 8.636 -6.434 1.00 0.65 H new ATOM 0 HA VAL A 2 -19.599 10.783 -8.423 1.00 0.45 H new ATOM 0 HB VAL A 2 -18.195 11.165 -5.773 1.00 0.73 H new ATOM 0 HG11 VAL A 2 -17.029 13.140 -6.746 1.00 1.03 H new ATOM 0 HG12 VAL A 2 -16.503 11.627 -7.521 1.00 1.03 H new ATOM 0 HG13 VAL A 2 -17.647 12.703 -8.357 1.00 1.03 H new ATOM 0 HG21 VAL A 2 -19.345 13.380 -5.887 1.00 1.00 H new ATOM 0 HG22 VAL A 2 -20.013 12.943 -7.478 1.00 1.00 H new ATOM 0 HG23 VAL A 2 -20.507 12.040 -6.026 1.00 1.00 H new ATOM 41 N GLY A 3 -16.762 9.398 -7.446 1.00 0.41 N ATOM 42 CA GLY A 3 -15.567 8.693 -7.988 1.00 0.54 C ATOM 43 C GLY A 3 -15.827 7.188 -7.978 1.00 0.41 C ATOM 44 O GLY A 3 -15.477 6.481 -8.900 1.00 0.45 O ATOM 0 H GLY A 3 -16.717 9.630 -6.454 1.00 0.41 H new ATOM 0 HA2 GLY A 3 -15.359 9.032 -9.003 1.00 0.54 H new ATOM 0 HA3 GLY A 3 -14.688 8.927 -7.387 1.00 0.54 H new ATOM 48 N PHE A 4 -16.441 6.698 -6.937 1.00 0.38 N ATOM 49 CA PHE A 4 -16.730 5.239 -6.850 1.00 0.44 C ATOM 50 C PHE A 4 -17.490 4.777 -8.094 1.00 0.47 C ATOM 51 O PHE A 4 -17.055 3.891 -8.805 1.00 0.68 O ATOM 52 CB PHE A 4 -17.582 4.973 -5.606 1.00 0.57 C ATOM 53 CG PHE A 4 -16.712 5.067 -4.378 1.00 0.70 C ATOM 54 CD1 PHE A 4 -16.524 6.300 -3.744 1.00 1.56 C ATOM 55 CD2 PHE A 4 -16.089 3.919 -3.878 1.00 1.35 C ATOM 56 CE1 PHE A 4 -15.712 6.385 -2.605 1.00 1.74 C ATOM 57 CE2 PHE A 4 -15.279 4.002 -2.741 1.00 1.52 C ATOM 58 CZ PHE A 4 -15.091 5.234 -2.105 1.00 1.26 C ATOM 0 H PHE A 4 -16.757 7.249 -6.138 1.00 0.38 H new ATOM 0 HA PHE A 4 -15.791 4.689 -6.785 1.00 0.44 H new ATOM 0 HB2 PHE A 4 -18.395 5.697 -5.546 1.00 0.57 H new ATOM 0 HB3 PHE A 4 -18.038 3.985 -5.668 1.00 0.57 H new ATOM 0 HD1 PHE A 4 -17.004 7.186 -4.132 1.00 1.56 H new ATOM 0 HD2 PHE A 4 -16.233 2.968 -4.370 1.00 1.35 H new ATOM 0 HE1 PHE A 4 -15.566 7.336 -2.114 1.00 1.74 H new ATOM 0 HE2 PHE A 4 -14.799 3.115 -2.354 1.00 1.52 H new ATOM 0 HZ PHE A 4 -14.466 5.297 -1.227 1.00 1.26 H new ATOM 68 N PHE A 5 -18.626 5.358 -8.359 1.00 0.45 N ATOM 69 CA PHE A 5 -19.413 4.936 -9.550 1.00 0.59 C ATOM 70 C PHE A 5 -18.569 5.142 -10.819 1.00 0.56 C ATOM 71 O PHE A 5 -18.697 4.411 -11.780 1.00 0.72 O ATOM 72 CB PHE A 5 -20.741 5.737 -9.593 1.00 0.72 C ATOM 73 CG PHE A 5 -20.659 6.912 -10.547 1.00 0.73 C ATOM 74 CD1 PHE A 5 -20.705 6.686 -11.925 1.00 1.39 C ATOM 75 CD2 PHE A 5 -20.549 8.218 -10.053 1.00 1.48 C ATOM 76 CE1 PHE A 5 -20.640 7.765 -12.814 1.00 1.44 C ATOM 77 CE2 PHE A 5 -20.486 9.298 -10.942 1.00 1.65 C ATOM 78 CZ PHE A 5 -20.531 9.071 -12.323 1.00 1.10 C ATOM 0 H PHE A 5 -19.043 6.105 -7.804 1.00 0.45 H new ATOM 0 HA PHE A 5 -19.664 3.877 -9.490 1.00 0.59 H new ATOM 0 HB2 PHE A 5 -21.554 5.077 -9.898 1.00 0.72 H new ATOM 0 HB3 PHE A 5 -20.981 6.097 -8.593 1.00 0.72 H new ATOM 0 HD1 PHE A 5 -20.791 5.678 -12.304 1.00 1.39 H new ATOM 0 HD2 PHE A 5 -20.513 8.392 -8.988 1.00 1.48 H new ATOM 0 HE1 PHE A 5 -20.674 7.590 -13.879 1.00 1.44 H new ATOM 0 HE2 PHE A 5 -20.403 10.306 -10.563 1.00 1.65 H new ATOM 0 HZ PHE A 5 -20.482 9.904 -13.009 1.00 1.10 H new ATOM 88 N LYS A 6 -17.706 6.125 -10.825 1.00 0.47 N ATOM 89 CA LYS A 6 -16.850 6.372 -12.028 1.00 0.55 C ATOM 90 C LYS A 6 -15.462 5.759 -11.784 1.00 0.47 C ATOM 91 O LYS A 6 -14.454 6.300 -12.196 1.00 0.56 O ATOM 92 CB LYS A 6 -16.731 7.896 -12.256 1.00 0.71 C ATOM 93 CG LYS A 6 -16.697 8.216 -13.758 1.00 1.24 C ATOM 94 CD LYS A 6 -15.454 7.587 -14.394 1.00 1.40 C ATOM 95 CE LYS A 6 -15.401 7.940 -15.884 1.00 1.81 C ATOM 96 NZ LYS A 6 -15.649 9.399 -16.064 1.00 2.26 N ATOM 0 H LYS A 6 -17.556 6.769 -10.049 1.00 0.47 H new ATOM 0 HA LYS A 6 -17.293 5.914 -12.912 1.00 0.55 H new ATOM 0 HB2 LYS A 6 -17.573 8.406 -11.789 1.00 0.71 H new ATOM 0 HB3 LYS A 6 -15.826 8.271 -11.778 1.00 0.71 H new ATOM 0 HG2 LYS A 6 -17.597 7.834 -14.241 1.00 1.24 H new ATOM 0 HG3 LYS A 6 -16.687 9.295 -13.909 1.00 1.24 H new ATOM 0 HD2 LYS A 6 -14.556 7.947 -13.893 1.00 1.40 H new ATOM 0 HD3 LYS A 6 -15.477 6.505 -14.267 1.00 1.40 H new ATOM 0 HE2 LYS A 6 -14.428 7.673 -16.296 1.00 1.81 H new ATOM 0 HE3 LYS A 6 -16.148 7.364 -16.431 1.00 1.81 H new ATOM 0 HZ1 LYS A 6 -15.304 9.697 -16.999 1.00 2.26 H new ATOM 0 HZ2 LYS A 6 -16.669 9.589 -15.994 1.00 2.26 H new ATOM 0 HZ3 LYS A 6 -15.147 9.930 -15.324 1.00 2.26 H new ATOM 110 N ARG A 7 -15.406 4.641 -11.100 1.00 0.52 N ATOM 111 CA ARG A 7 -14.098 3.989 -10.802 1.00 0.56 C ATOM 112 C ARG A 7 -14.185 2.489 -11.113 1.00 0.59 C ATOM 113 O ARG A 7 -13.180 1.816 -11.222 1.00 0.71 O ATOM 114 CB ARG A 7 -13.799 4.187 -9.306 1.00 0.76 C ATOM 115 CG ARG A 7 -12.966 5.465 -9.080 1.00 1.21 C ATOM 116 CD ARG A 7 -11.477 5.174 -9.310 1.00 1.68 C ATOM 117 NE ARG A 7 -10.644 6.293 -8.754 1.00 2.21 N ATOM 118 CZ ARG A 7 -10.813 7.532 -9.133 1.00 2.78 C ATOM 119 NH1 ARG A 7 -11.593 7.819 -10.137 1.00 3.15 N ATOM 120 NH2 ARG A 7 -10.149 8.485 -8.538 1.00 3.45 N ATOM 0 H ARG A 7 -16.221 4.150 -10.733 1.00 0.52 H new ATOM 0 HA ARG A 7 -13.308 4.429 -11.411 1.00 0.56 H new ATOM 0 HB2 ARG A 7 -14.734 4.253 -8.749 1.00 0.76 H new ATOM 0 HB3 ARG A 7 -13.259 3.322 -8.921 1.00 0.76 H new ATOM 0 HG2 ARG A 7 -13.300 6.250 -9.758 1.00 1.21 H new ATOM 0 HG3 ARG A 7 -13.120 5.834 -8.066 1.00 1.21 H new ATOM 0 HD2 ARG A 7 -11.204 4.234 -8.832 1.00 1.68 H new ATOM 0 HD3 ARG A 7 -11.281 5.058 -10.376 1.00 1.68 H new ATOM 0 HE ARG A 7 -9.926 6.080 -8.061 1.00 2.21 H new ATOM 0 HH11 ARG A 7 -12.079 7.073 -10.635 1.00 3.15 H new ATOM 0 HH12 ARG A 7 -11.718 8.790 -10.425 1.00 3.15 H new ATOM 0 HH21 ARG A 7 -9.502 8.261 -7.782 1.00 3.45 H new ATOM 0 HH22 ARG A 7 -10.277 9.454 -8.829 1.00 3.45 H new ATOM 134 N ASN A 8 -15.371 1.949 -11.231 1.00 0.59 N ATOM 135 CA ASN A 8 -15.490 0.481 -11.507 1.00 0.68 C ATOM 136 C ASN A 8 -16.737 0.185 -12.352 1.00 0.60 C ATOM 137 O ASN A 8 -16.953 -0.935 -12.770 1.00 0.62 O ATOM 138 CB ASN A 8 -15.585 -0.268 -10.166 1.00 0.91 C ATOM 139 CG ASN A 8 -14.804 0.489 -9.097 1.00 1.63 C ATOM 140 OD1 ASN A 8 -13.835 -0.008 -8.557 1.00 2.44 O ATOM 141 ND2 ASN A 8 -15.196 1.681 -8.771 1.00 1.47 N ATOM 0 H ASN A 8 -16.254 2.452 -11.150 1.00 0.59 H new ATOM 0 HA ASN A 8 -14.614 0.150 -12.064 1.00 0.68 H new ATOM 0 HB2 ASN A 8 -16.628 -0.366 -9.867 1.00 0.91 H new ATOM 0 HB3 ASN A 8 -15.188 -1.277 -10.273 1.00 0.91 H new ATOM 0 HD21 ASN A 8 -14.691 2.207 -8.058 1.00 1.47 H new ATOM 0 HD22 ASN A 8 -16.010 2.093 -9.228 1.00 1.47 H new ATOM 148 N ARG A 9 -17.566 1.163 -12.599 1.00 0.66 N ATOM 149 CA ARG A 9 -18.789 0.918 -13.398 1.00 0.76 C ATOM 150 C ARG A 9 -18.525 0.951 -14.927 1.00 0.57 C ATOM 151 O ARG A 9 -19.195 0.243 -15.649 1.00 0.61 O ATOM 152 CB ARG A 9 -19.834 1.972 -13.038 1.00 1.15 C ATOM 153 CG ARG A 9 -20.008 2.037 -11.513 1.00 1.16 C ATOM 154 CD ARG A 9 -20.574 0.710 -10.971 1.00 1.56 C ATOM 155 NE ARG A 9 -19.456 -0.135 -10.465 1.00 1.99 N ATOM 156 CZ ARG A 9 -19.708 -1.158 -9.693 1.00 2.90 C ATOM 157 NH1 ARG A 9 -20.939 -1.439 -9.362 1.00 3.37 N ATOM 158 NH2 ARG A 9 -18.728 -1.899 -9.251 1.00 3.67 N ATOM 0 H ARG A 9 -17.444 2.123 -12.278 1.00 0.66 H new ATOM 0 HA ARG A 9 -19.145 -0.084 -13.158 1.00 0.76 H new ATOM 0 HB2 ARG A 9 -19.527 2.946 -13.419 1.00 1.15 H new ATOM 0 HB3 ARG A 9 -20.786 1.730 -13.511 1.00 1.15 H new ATOM 0 HG2 ARG A 9 -19.048 2.248 -11.041 1.00 1.16 H new ATOM 0 HG3 ARG A 9 -20.678 2.857 -11.253 1.00 1.16 H new ATOM 0 HD2 ARG A 9 -21.287 0.906 -10.170 1.00 1.56 H new ATOM 0 HD3 ARG A 9 -21.115 0.184 -11.758 1.00 1.56 H new ATOM 0 HE ARG A 9 -18.494 0.085 -10.722 1.00 1.99 H new ATOM 0 HH11 ARG A 9 -21.705 -0.860 -9.706 1.00 3.37 H new ATOM 0 HH12 ARG A 9 -21.135 -2.238 -8.759 1.00 3.37 H new ATOM 0 HH21 ARG A 9 -17.766 -1.679 -9.509 1.00 3.67 H new ATOM 0 HH22 ARG A 9 -18.925 -2.698 -8.648 1.00 3.67 H new ATOM 172 N PRO A 10 -17.602 1.772 -15.412 1.00 0.48 N ATOM 173 CA PRO A 10 -17.356 1.846 -16.873 1.00 0.50 C ATOM 174 C PRO A 10 -16.941 0.488 -17.515 1.00 0.48 C ATOM 175 O PRO A 10 -17.447 0.155 -18.568 1.00 0.62 O ATOM 176 CB PRO A 10 -16.257 2.923 -17.046 1.00 0.58 C ATOM 177 CG PRO A 10 -15.947 3.508 -15.635 1.00 0.57 C ATOM 178 CD PRO A 10 -16.754 2.690 -14.598 1.00 0.53 C ATOM 0 HA PRO A 10 -18.277 2.103 -17.397 1.00 0.50 H new ATOM 0 HB2 PRO A 10 -15.360 2.488 -17.486 1.00 0.58 H new ATOM 0 HB3 PRO A 10 -16.594 3.709 -17.721 1.00 0.58 H new ATOM 0 HG2 PRO A 10 -14.880 3.448 -15.422 1.00 0.57 H new ATOM 0 HG3 PRO A 10 -16.222 4.562 -15.589 1.00 0.57 H new ATOM 0 HD2 PRO A 10 -16.094 2.133 -13.933 1.00 0.53 H new ATOM 0 HD3 PRO A 10 -17.364 3.339 -13.970 1.00 0.53 H new ATOM 186 N PRO A 11 -16.023 -0.246 -16.913 1.00 0.44 N ATOM 187 CA PRO A 11 -15.555 -1.525 -17.496 1.00 0.58 C ATOM 188 C PRO A 11 -16.693 -2.559 -17.599 1.00 0.60 C ATOM 189 O PRO A 11 -16.454 -3.707 -17.919 1.00 0.91 O ATOM 190 CB PRO A 11 -14.437 -2.014 -16.543 1.00 0.66 C ATOM 191 CG PRO A 11 -14.271 -0.940 -15.432 1.00 0.57 C ATOM 192 CD PRO A 11 -15.384 0.113 -15.637 1.00 0.41 C ATOM 0 HA PRO A 11 -15.195 -1.391 -18.516 1.00 0.58 H new ATOM 0 HB2 PRO A 11 -14.698 -2.979 -16.108 1.00 0.66 H new ATOM 0 HB3 PRO A 11 -13.502 -2.152 -17.087 1.00 0.66 H new ATOM 0 HG2 PRO A 11 -14.350 -1.394 -14.444 1.00 0.57 H new ATOM 0 HG3 PRO A 11 -13.287 -0.475 -15.492 1.00 0.57 H new ATOM 0 HD2 PRO A 11 -16.102 0.092 -14.817 1.00 0.41 H new ATOM 0 HD3 PRO A 11 -14.971 1.121 -15.673 1.00 0.41 H new ATOM 200 N LEU A 12 -17.921 -2.180 -17.346 1.00 0.55 N ATOM 201 CA LEU A 12 -19.040 -3.175 -17.454 1.00 0.62 C ATOM 202 C LEU A 12 -20.325 -2.480 -17.929 1.00 0.57 C ATOM 203 O LEU A 12 -21.034 -2.998 -18.768 1.00 0.87 O ATOM 204 CB LEU A 12 -19.261 -3.895 -16.105 1.00 0.80 C ATOM 205 CG LEU A 12 -19.252 -2.903 -14.906 1.00 0.87 C ATOM 206 CD1 LEU A 12 -20.690 -2.566 -14.491 1.00 1.13 C ATOM 207 CD2 LEU A 12 -18.526 -3.533 -13.706 1.00 1.05 C ATOM 0 H LEU A 12 -18.198 -1.237 -17.072 1.00 0.55 H new ATOM 0 HA LEU A 12 -18.768 -3.929 -18.193 1.00 0.62 H new ATOM 0 HB2 LEU A 12 -20.213 -4.426 -16.129 1.00 0.80 H new ATOM 0 HB3 LEU A 12 -18.482 -4.644 -15.962 1.00 0.80 H new ATOM 0 HG LEU A 12 -18.735 -1.994 -15.214 1.00 0.87 H new ATOM 0 HD11 LEU A 12 -20.673 -1.871 -13.651 1.00 1.13 H new ATOM 0 HD12 LEU A 12 -21.213 -2.108 -15.330 1.00 1.13 H new ATOM 0 HD13 LEU A 12 -21.207 -3.479 -14.196 1.00 1.13 H new ATOM 0 HD21 LEU A 12 -18.525 -2.831 -12.872 1.00 1.05 H new ATOM 0 HD22 LEU A 12 -19.039 -4.448 -13.410 1.00 1.05 H new ATOM 0 HD23 LEU A 12 -17.499 -3.767 -13.984 1.00 1.05 H new ATOM 219 N GLU A 13 -20.624 -1.307 -17.434 1.00 0.65 N ATOM 220 CA GLU A 13 -21.855 -0.593 -17.905 1.00 0.75 C ATOM 221 C GLU A 13 -21.689 0.909 -17.678 1.00 0.74 C ATOM 222 O GLU A 13 -20.916 1.340 -16.845 1.00 0.95 O ATOM 223 CB GLU A 13 -23.096 -1.081 -17.148 1.00 1.03 C ATOM 224 CG GLU A 13 -23.402 -2.532 -17.529 1.00 1.27 C ATOM 225 CD GLU A 13 -24.805 -2.900 -17.040 1.00 1.82 C ATOM 226 OE1 GLU A 13 -25.708 -2.105 -17.240 1.00 2.42 O ATOM 227 OE2 GLU A 13 -24.951 -3.972 -16.474 1.00 2.40 O ATOM 0 H GLU A 13 -20.076 -0.813 -16.730 1.00 0.65 H new ATOM 0 HA GLU A 13 -21.989 -0.802 -18.966 1.00 0.75 H new ATOM 0 HB2 GLU A 13 -22.930 -1.005 -16.073 1.00 1.03 H new ATOM 0 HB3 GLU A 13 -23.950 -0.446 -17.384 1.00 1.03 H new ATOM 0 HG2 GLU A 13 -23.337 -2.657 -18.610 1.00 1.27 H new ATOM 0 HG3 GLU A 13 -22.663 -3.200 -17.086 1.00 1.27 H new ATOM 234 N GLU A 14 -22.412 1.711 -18.410 1.00 0.68 N ATOM 235 CA GLU A 14 -22.302 3.185 -18.236 1.00 0.89 C ATOM 236 C GLU A 14 -23.118 3.606 -17.015 1.00 0.94 C ATOM 237 O GLU A 14 -22.822 4.591 -16.367 1.00 1.55 O ATOM 238 CB GLU A 14 -22.843 3.889 -19.481 1.00 1.17 C ATOM 239 CG GLU A 14 -21.834 3.760 -20.624 1.00 1.14 C ATOM 240 CD GLU A 14 -20.626 4.658 -20.347 1.00 1.64 C ATOM 241 OE1 GLU A 14 -20.772 5.598 -19.583 1.00 2.31 O ATOM 242 OE2 GLU A 14 -19.575 4.390 -20.906 1.00 2.06 O ATOM 0 H GLU A 14 -23.076 1.407 -19.123 1.00 0.68 H new ATOM 0 HA GLU A 14 -21.257 3.461 -18.093 1.00 0.89 H new ATOM 0 HB2 GLU A 14 -23.797 3.450 -19.773 1.00 1.17 H new ATOM 0 HB3 GLU A 14 -23.029 4.941 -19.264 1.00 1.17 H new ATOM 0 HG2 GLU A 14 -21.513 2.723 -20.724 1.00 1.14 H new ATOM 0 HG3 GLU A 14 -22.301 4.042 -21.568 1.00 1.14 H new ATOM 249 N ASP A 15 -24.142 2.866 -16.693 1.00 1.07 N ATOM 250 CA ASP A 15 -24.973 3.222 -15.511 1.00 1.20 C ATOM 251 C ASP A 15 -24.064 3.382 -14.293 1.00 1.34 C ATOM 252 O ASP A 15 -22.869 3.181 -14.372 1.00 2.23 O ATOM 253 CB ASP A 15 -25.994 2.114 -15.246 1.00 1.49 C ATOM 254 CG ASP A 15 -27.053 2.619 -14.265 1.00 1.87 C ATOM 255 OD1 ASP A 15 -26.796 2.575 -13.073 1.00 2.03 O ATOM 256 OD2 ASP A 15 -28.101 3.043 -14.721 1.00 2.50 O ATOM 0 H ASP A 15 -24.439 2.031 -17.197 1.00 1.07 H new ATOM 0 HA ASP A 15 -25.501 4.156 -15.702 1.00 1.20 H new ATOM 0 HB2 ASP A 15 -26.465 1.808 -16.180 1.00 1.49 H new ATOM 0 HB3 ASP A 15 -25.495 1.235 -14.838 1.00 1.49 H new ATOM 261 N ASP A 16 -24.615 3.738 -13.164 1.00 1.38 N ATOM 262 CA ASP A 16 -23.783 3.908 -11.949 1.00 1.96 C ATOM 263 C ASP A 16 -23.633 2.556 -11.251 1.00 2.73 C ATOM 264 O ASP A 16 -22.879 1.709 -11.677 1.00 3.35 O ATOM 265 CB ASP A 16 -24.478 4.896 -11.014 1.00 1.75 C ATOM 266 CG ASP A 16 -24.252 6.326 -11.513 1.00 2.35 C ATOM 267 OD1 ASP A 16 -25.013 6.764 -12.360 1.00 2.63 O ATOM 268 OD2 ASP A 16 -23.323 6.958 -11.037 1.00 3.01 O ATOM 0 H ASP A 16 -25.611 3.918 -13.035 1.00 1.38 H new ATOM 0 HA ASP A 16 -22.796 4.286 -12.217 1.00 1.96 H new ATOM 0 HB2 ASP A 16 -25.546 4.680 -10.970 1.00 1.75 H new ATOM 0 HB3 ASP A 16 -24.089 4.788 -10.001 1.00 1.75 H new ATOM 273 N GLU A 17 -24.353 2.358 -10.179 1.00 2.99 N ATOM 274 CA GLU A 17 -24.276 1.068 -9.421 1.00 3.97 C ATOM 275 C GLU A 17 -25.632 0.360 -9.484 1.00 4.44 C ATOM 276 O GLU A 17 -26.007 -0.197 -10.496 1.00 4.39 O ATOM 277 CB GLU A 17 -23.927 1.370 -7.959 1.00 4.23 C ATOM 278 CG GLU A 17 -22.456 1.790 -7.849 1.00 4.26 C ATOM 279 CD GLU A 17 -22.228 2.513 -6.518 1.00 5.23 C ATOM 280 OE1 GLU A 17 -22.512 1.922 -5.489 1.00 5.57 O ATOM 281 OE2 GLU A 17 -21.774 3.645 -6.551 1.00 5.91 O ATOM 0 H GLU A 17 -25.001 3.043 -9.789 1.00 2.99 H new ATOM 0 HA GLU A 17 -23.512 0.426 -9.859 1.00 3.97 H new ATOM 0 HB2 GLU A 17 -24.570 2.164 -7.579 1.00 4.23 H new ATOM 0 HB3 GLU A 17 -24.110 0.489 -7.343 1.00 4.23 H new ATOM 0 HG2 GLU A 17 -21.811 0.914 -7.914 1.00 4.26 H new ATOM 0 HG3 GLU A 17 -22.190 2.444 -8.680 1.00 4.26 H new ATOM 327 N LYS B 21 -16.994 20.821 -1.489 1.00 0.00 N ATOM 328 CA LYS B 21 -17.357 19.408 -1.790 1.00 0.00 C ATOM 329 C LYS B 21 -16.095 18.543 -1.800 1.00 0.00 C ATOM 330 O LYS B 21 -15.576 18.208 -2.845 1.00 0.00 O ATOM 331 CB LYS B 21 -18.026 19.330 -3.165 1.00 0.00 C ATOM 332 CG LYS B 21 -19.201 20.306 -3.229 1.00 0.00 C ATOM 333 CD LYS B 21 -19.974 20.080 -4.531 1.00 0.00 C ATOM 334 CE LYS B 21 -21.214 20.975 -4.555 1.00 0.00 C ATOM 335 NZ LYS B 21 -20.796 22.400 -4.679 1.00 0.00 N ATOM 0 HA LYS B 21 -18.044 19.046 -1.025 1.00 0.00 H new ATOM 0 HB2 LYS B 21 -17.302 19.567 -3.945 1.00 0.00 H new ATOM 0 HB3 LYS B 21 -18.375 18.314 -3.352 1.00 0.00 H new ATOM 0 HG2 LYS B 21 -19.858 20.159 -2.372 1.00 0.00 H new ATOM 0 HG3 LYS B 21 -18.839 21.333 -3.181 1.00 0.00 H new ATOM 0 HD2 LYS B 21 -19.337 20.302 -5.387 1.00 0.00 H new ATOM 0 HD3 LYS B 21 -20.267 19.033 -4.615 1.00 0.00 H new ATOM 0 HE2 LYS B 21 -21.858 20.700 -5.390 1.00 0.00 H new ATOM 0 HE3 LYS B 21 -21.795 20.833 -3.644 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 -21.623 22.985 -4.915 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 -20.390 22.722 -3.777 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 -20.083 22.488 -5.431 1.00 0.00 H new ATOM 351 N LEU B 22 -15.599 18.170 -0.651 1.00 0.00 N ATOM 352 CA LEU B 22 -14.377 17.317 -0.612 1.00 0.00 C ATOM 353 C LEU B 22 -14.779 15.863 -0.867 1.00 0.00 C ATOM 354 O LEU B 22 -13.978 15.045 -1.272 1.00 0.00 O ATOM 355 CB LEU B 22 -13.709 17.430 0.762 1.00 0.00 C ATOM 356 CG LEU B 22 -13.607 18.902 1.171 1.00 0.00 C ATOM 357 CD1 LEU B 22 -12.931 19.004 2.542 1.00 0.00 C ATOM 358 CD2 LEU B 22 -12.776 19.669 0.135 1.00 0.00 C ATOM 0 H LEU B 22 -15.986 18.418 0.260 1.00 0.00 H new ATOM 0 HA LEU B 22 -13.675 17.648 -1.377 1.00 0.00 H new ATOM 0 HB2 LEU B 22 -14.286 16.876 1.503 1.00 0.00 H new ATOM 0 HB3 LEU B 22 -12.716 16.982 0.731 1.00 0.00 H new ATOM 0 HG LEU B 22 -14.607 19.333 1.223 1.00 0.00 H new ATOM 0 HD11 LEU B 22 -12.858 20.051 2.834 1.00 0.00 H new ATOM 0 HD12 LEU B 22 -13.522 18.462 3.280 1.00 0.00 H new ATOM 0 HD13 LEU B 22 -11.932 18.572 2.488 1.00 0.00 H new ATOM 0 HD21 LEU B 22 -12.705 20.716 0.429 1.00 0.00 H new ATOM 0 HD22 LEU B 22 -11.776 19.239 0.080 1.00 0.00 H new ATOM 0 HD23 LEU B 22 -13.256 19.598 -0.841 1.00 0.00 H new ATOM 370 N LEU B 23 -16.023 15.554 -0.641 1.00 0.00 N ATOM 371 CA LEU B 23 -16.527 14.165 -0.862 1.00 0.00 C ATOM 372 C LEU B 23 -16.028 13.634 -2.209 1.00 0.00 C ATOM 373 O LEU B 23 -16.106 12.464 -2.483 1.00 0.00 O ATOM 374 CB LEU B 23 -18.066 14.167 -0.818 1.00 0.00 C ATOM 375 CG LEU B 23 -18.670 14.690 -2.157 1.00 0.00 C ATOM 376 CD1 LEU B 23 -19.111 13.521 -3.047 1.00 0.00 C ATOM 377 CD2 LEU B 23 -19.891 15.575 -1.872 1.00 0.00 C ATOM 0 H LEU B 23 -16.726 16.213 -0.307 1.00 0.00 H new ATOM 0 HA LEU B 23 -16.151 13.511 -0.075 1.00 0.00 H new ATOM 0 HB2 LEU B 23 -18.428 13.157 -0.623 1.00 0.00 H new ATOM 0 HB3 LEU B 23 -18.408 14.793 0.007 1.00 0.00 H new ATOM 0 HG LEU B 23 -17.900 15.266 -2.671 1.00 0.00 H new ATOM 0 HD11 LEU B 23 -19.529 13.909 -3.976 1.00 0.00 H new ATOM 0 HD12 LEU B 23 -18.251 12.890 -3.272 1.00 0.00 H new ATOM 0 HD13 LEU B 23 -19.867 12.932 -2.527 1.00 0.00 H new ATOM 0 HD21 LEU B 23 -20.306 15.936 -2.813 1.00 0.00 H new ATOM 0 HD22 LEU B 23 -20.645 14.994 -1.341 1.00 0.00 H new ATOM 0 HD23 LEU B 23 -19.590 16.424 -1.259 1.00 0.00 H new ATOM 389 N ILE B 24 -15.535 14.503 -3.046 1.00 0.00 N ATOM 390 CA ILE B 24 -15.031 14.098 -4.390 1.00 0.00 C ATOM 391 C ILE B 24 -13.533 13.840 -4.288 1.00 0.00 C ATOM 392 O ILE B 24 -13.013 12.863 -4.792 1.00 0.00 O ATOM 393 CB ILE B 24 -15.312 15.219 -5.409 1.00 0.00 C ATOM 394 CG1 ILE B 24 -14.368 16.410 -5.164 1.00 0.00 C ATOM 395 CG2 ILE B 24 -16.771 15.679 -5.273 1.00 0.00 C ATOM 396 CD1 ILE B 24 -14.832 17.624 -5.977 1.00 0.00 C ATOM 0 H ILE B 24 -15.458 15.501 -2.851 1.00 0.00 H new ATOM 0 HA ILE B 24 -15.536 13.192 -4.725 1.00 0.00 H new ATOM 0 HB ILE B 24 -15.141 14.836 -6.415 1.00 0.00 H new ATOM 0 HG12 ILE B 24 -14.350 16.658 -4.103 1.00 0.00 H new ATOM 0 HG13 ILE B 24 -13.350 16.141 -5.445 1.00 0.00 H new ATOM 0 HG21 ILE B 24 -16.971 16.472 -5.993 1.00 0.00 H new ATOM 0 HG22 ILE B 24 -17.437 14.838 -5.465 1.00 0.00 H new ATOM 0 HG23 ILE B 24 -16.942 16.054 -4.264 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -14.158 18.462 -5.797 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -14.826 17.375 -7.038 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -15.842 17.900 -5.675 1.00 0.00 H new ATOM 408 N THR B 25 -12.845 14.716 -3.619 1.00 0.00 N ATOM 409 CA THR B 25 -11.380 14.555 -3.446 1.00 0.00 C ATOM 410 C THR B 25 -11.129 13.288 -2.639 1.00 0.00 C ATOM 411 O THR B 25 -10.303 12.469 -2.993 1.00 0.00 O ATOM 412 CB THR B 25 -10.814 15.762 -2.695 1.00 0.00 C ATOM 413 OG1 THR B 25 -11.655 16.067 -1.590 1.00 0.00 O ATOM 414 CG2 THR B 25 -10.749 16.964 -3.636 1.00 0.00 C ATOM 0 H THR B 25 -13.240 15.547 -3.179 1.00 0.00 H new ATOM 0 HA THR B 25 -10.893 14.485 -4.419 1.00 0.00 H new ATOM 0 HB THR B 25 -9.811 15.530 -2.336 1.00 0.00 H new ATOM 0 HG1 THR B 25 -12.420 15.454 -1.582 1.00 0.00 H new ATOM 0 HG21 THR B 25 -10.346 17.824 -3.101 1.00 0.00 H new ATOM 0 HG22 THR B 25 -10.104 16.729 -4.483 1.00 0.00 H new ATOM 0 HG23 THR B 25 -11.751 17.198 -3.997 1.00 0.00 H new ATOM 422 N ILE B 26 -11.846 13.105 -1.559 1.00 0.00 N ATOM 423 CA ILE B 26 -11.640 11.874 -0.759 1.00 0.00 C ATOM 424 C ILE B 26 -12.211 10.695 -1.533 1.00 0.00 C ATOM 425 O ILE B 26 -11.733 9.584 -1.417 1.00 0.00 O ATOM 426 CB ILE B 26 -12.293 12.007 0.634 1.00 0.00 C ATOM 427 CG1 ILE B 26 -12.050 10.714 1.476 1.00 0.00 C ATOM 428 CG2 ILE B 26 -13.789 12.322 0.503 1.00 0.00 C ATOM 429 CD1 ILE B 26 -13.200 9.690 1.353 1.00 0.00 C ATOM 0 H ILE B 26 -12.554 13.748 -1.205 1.00 0.00 H new ATOM 0 HA ILE B 26 -10.575 11.713 -0.593 1.00 0.00 H new ATOM 0 HB ILE B 26 -11.827 12.840 1.161 1.00 0.00 H new ATOM 0 HG12 ILE B 26 -11.119 10.247 1.155 1.00 0.00 H new ATOM 0 HG13 ILE B 26 -11.924 10.987 2.524 1.00 0.00 H new ATOM 0 HG21 ILE B 26 -14.230 12.412 1.496 1.00 0.00 H new ATOM 0 HG22 ILE B 26 -13.917 13.260 -0.037 1.00 0.00 H new ATOM 0 HG23 ILE B 26 -14.284 11.518 -0.043 1.00 0.00 H new ATOM 0 HD11 ILE B 26 -12.973 8.814 1.960 1.00 0.00 H new ATOM 0 HD12 ILE B 26 -14.129 10.142 1.701 1.00 0.00 H new ATOM 0 HD13 ILE B 26 -13.311 9.391 0.311 1.00 0.00 H new ATOM 441 N HIS B 27 -13.218 10.911 -2.343 1.00 0.00 N ATOM 442 CA HIS B 27 -13.761 9.759 -3.120 1.00 0.00 C ATOM 443 C HIS B 27 -12.775 9.425 -4.245 1.00 0.00 C ATOM 444 O HIS B 27 -12.872 8.396 -4.884 1.00 0.00 O ATOM 445 CB HIS B 27 -15.124 10.116 -3.731 1.00 0.00 C ATOM 446 CG HIS B 27 -16.223 9.900 -2.740 1.00 0.00 C ATOM 447 ND1 HIS B 27 -17.558 9.816 -3.104 1.00 0.00 N ATOM 448 CD2 HIS B 27 -16.190 9.753 -1.399 1.00 0.00 C ATOM 449 CE1 HIS B 27 -18.269 9.624 -1.978 1.00 0.00 C ATOM 450 NE2 HIS B 27 -17.480 9.576 -0.903 1.00 0.00 N ATOM 0 H HIS B 27 -13.676 11.809 -2.497 1.00 0.00 H new ATOM 0 HA HIS B 27 -13.891 8.904 -2.456 1.00 0.00 H new ATOM 0 HB2 HIS B 27 -15.121 11.156 -4.056 1.00 0.00 H new ATOM 0 HB3 HIS B 27 -15.302 9.506 -4.617 1.00 0.00 H new ATOM 0 HD2 HIS B 27 -15.293 9.770 -0.797 1.00 0.00 H new ATOM 0 HE1 HIS B 27 -19.344 9.522 -1.948 1.00 0.00 H new ATOM 0 HE2 HIS B 27 -17.760 9.440 0.068 1.00 0.00 H new ATOM 458 N ASP B 28 -11.838 10.303 -4.501 1.00 0.00 N ATOM 459 CA ASP B 28 -10.847 10.066 -5.600 1.00 0.00 C ATOM 460 C ASP B 28 -9.485 9.680 -5.028 1.00 0.00 C ATOM 461 O ASP B 28 -8.731 8.948 -5.639 1.00 0.00 O ATOM 462 CB ASP B 28 -10.686 11.356 -6.397 1.00 0.00 C ATOM 463 CG ASP B 28 -9.632 11.161 -7.489 1.00 0.00 C ATOM 464 OD1 ASP B 28 -8.462 11.102 -7.150 1.00 0.00 O ATOM 465 OD2 ASP B 28 -10.013 11.072 -8.645 1.00 0.00 O ATOM 0 H ASP B 28 -11.715 11.179 -3.994 1.00 0.00 H new ATOM 0 HA ASP B 28 -11.210 9.255 -6.232 1.00 0.00 H new ATOM 0 HB2 ASP B 28 -11.639 11.639 -6.844 1.00 0.00 H new ATOM 0 HB3 ASP B 28 -10.391 12.169 -5.734 1.00 0.00 H new ATOM 470 N ARG B 29 -9.156 10.167 -3.870 1.00 0.00 N ATOM 471 CA ARG B 29 -7.832 9.825 -3.277 1.00 0.00 C ATOM 472 C ARG B 29 -7.681 8.306 -3.267 1.00 0.00 C ATOM 473 O ARG B 29 -6.586 7.779 -3.275 1.00 0.00 O ATOM 474 CB ARG B 29 -7.740 10.401 -1.841 1.00 0.00 C ATOM 475 CG ARG B 29 -6.557 11.375 -1.728 1.00 0.00 C ATOM 476 CD ARG B 29 -6.380 11.812 -0.272 1.00 0.00 C ATOM 477 NE ARG B 29 -5.049 12.462 -0.111 1.00 0.00 N ATOM 478 CZ ARG B 29 -4.791 13.172 0.954 1.00 0.00 C ATOM 479 NH1 ARG B 29 -5.698 13.312 1.881 1.00 0.00 N ATOM 480 NH2 ARG B 29 -3.624 13.740 1.092 1.00 0.00 N ATOM 0 H ARG B 29 -9.741 10.785 -3.307 1.00 0.00 H new ATOM 0 HA ARG B 29 -7.026 10.260 -3.868 1.00 0.00 H new ATOM 0 HB2 ARG B 29 -8.668 10.915 -1.589 1.00 0.00 H new ATOM 0 HB3 ARG B 29 -7.620 9.589 -1.124 1.00 0.00 H new ATOM 0 HG2 ARG B 29 -5.645 10.897 -2.087 1.00 0.00 H new ATOM 0 HG3 ARG B 29 -6.730 12.246 -2.360 1.00 0.00 H new ATOM 0 HD2 ARG B 29 -7.172 12.505 0.011 1.00 0.00 H new ATOM 0 HD3 ARG B 29 -6.459 10.950 0.391 1.00 0.00 H new ATOM 0 HE ARG B 29 -4.338 12.352 -0.834 1.00 0.00 H new ATOM 0 HH11 ARG B 29 -6.609 12.867 1.774 1.00 0.00 H new ATOM 0 HH12 ARG B 29 -5.496 13.867 2.713 1.00 0.00 H new ATOM 0 HH21 ARG B 29 -2.914 13.629 0.368 1.00 0.00 H new ATOM 0 HH22 ARG B 29 -3.422 14.295 1.924 1.00 0.00 H new ATOM 494 N LYS B 30 -8.771 7.598 -3.272 1.00 0.00 N ATOM 495 CA LYS B 30 -8.687 6.120 -3.288 1.00 0.00 C ATOM 496 C LYS B 30 -7.825 5.722 -4.478 1.00 0.00 C ATOM 497 O LYS B 30 -7.264 4.645 -4.527 1.00 0.00 O ATOM 498 CB LYS B 30 -10.088 5.517 -3.430 1.00 0.00 C ATOM 499 CG LYS B 30 -10.028 4.011 -3.152 1.00 0.00 C ATOM 500 CD LYS B 30 -11.446 3.439 -3.068 1.00 0.00 C ATOM 501 CE LYS B 30 -11.391 2.033 -2.466 1.00 0.00 C ATOM 502 NZ LYS B 30 -12.727 1.385 -2.587 1.00 0.00 N ATOM 0 H LYS B 30 -9.716 7.981 -3.266 1.00 0.00 H new ATOM 0 HA LYS B 30 -8.251 5.751 -2.359 1.00 0.00 H new ATOM 0 HB2 LYS B 30 -10.775 5.999 -2.734 1.00 0.00 H new ATOM 0 HB3 LYS B 30 -10.473 5.697 -4.434 1.00 0.00 H new ATOM 0 HG2 LYS B 30 -9.470 3.509 -3.942 1.00 0.00 H new ATOM 0 HG3 LYS B 30 -9.496 3.826 -2.219 1.00 0.00 H new ATOM 0 HD2 LYS B 30 -12.075 4.085 -2.455 1.00 0.00 H new ATOM 0 HD3 LYS B 30 -11.896 3.405 -4.060 1.00 0.00 H new ATOM 0 HE2 LYS B 30 -10.638 1.436 -2.980 1.00 0.00 H new ATOM 0 HE3 LYS B 30 -11.095 2.086 -1.418 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 -12.631 0.361 -2.435 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 -13.371 1.782 -1.873 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 -13.113 1.560 -3.537 1.00 0.00 H new ATOM 516 N GLU B 31 -7.699 6.608 -5.433 1.00 0.00 N ATOM 517 CA GLU B 31 -6.857 6.310 -6.620 1.00 0.00 C ATOM 518 C GLU B 31 -5.491 5.826 -6.128 1.00 0.00 C ATOM 519 O GLU B 31 -4.884 4.948 -6.706 1.00 0.00 O ATOM 520 CB GLU B 31 -6.721 7.594 -7.466 1.00 0.00 C ATOM 521 CG GLU B 31 -5.431 7.571 -8.300 1.00 0.00 C ATOM 522 CD GLU B 31 -5.548 8.555 -9.468 1.00 0.00 C ATOM 523 OE1 GLU B 31 -6.495 9.325 -9.476 1.00 0.00 O ATOM 524 OE2 GLU B 31 -4.688 8.523 -10.333 1.00 0.00 O ATOM 0 H GLU B 31 -8.145 7.525 -5.438 1.00 0.00 H new ATOM 0 HA GLU B 31 -7.305 5.534 -7.240 1.00 0.00 H new ATOM 0 HB2 GLU B 31 -7.583 7.692 -8.126 1.00 0.00 H new ATOM 0 HB3 GLU B 31 -6.720 8.466 -6.812 1.00 0.00 H new ATOM 0 HG2 GLU B 31 -4.578 7.835 -7.674 1.00 0.00 H new ATOM 0 HG3 GLU B 31 -5.250 6.565 -8.678 1.00 0.00 H new ATOM 531 N PHE B 32 -5.026 6.387 -5.052 1.00 0.00 N ATOM 532 CA PHE B 32 -3.711 5.966 -4.490 1.00 0.00 C ATOM 533 C PHE B 32 -3.818 4.510 -4.025 1.00 0.00 C ATOM 534 O PHE B 32 -2.842 3.792 -3.941 1.00 0.00 O ATOM 535 CB PHE B 32 -3.359 6.872 -3.294 1.00 0.00 C ATOM 536 CG PHE B 32 -1.863 6.918 -3.094 1.00 0.00 C ATOM 537 CD1 PHE B 32 -1.221 5.826 -2.526 1.00 0.00 C ATOM 538 CD2 PHE B 32 -1.127 8.048 -3.472 1.00 0.00 C ATOM 539 CE1 PHE B 32 0.166 5.847 -2.328 1.00 0.00 C ATOM 540 CE2 PHE B 32 0.259 8.076 -3.278 1.00 0.00 C ATOM 541 CZ PHE B 32 0.907 6.974 -2.705 1.00 0.00 C ATOM 0 H PHE B 32 -5.501 7.124 -4.532 1.00 0.00 H new ATOM 0 HA PHE B 32 -2.931 6.052 -5.247 1.00 0.00 H new ATOM 0 HB2 PHE B 32 -3.741 7.878 -3.467 1.00 0.00 H new ATOM 0 HB3 PHE B 32 -3.842 6.498 -2.391 1.00 0.00 H new ATOM 0 HD1 PHE B 32 -1.793 4.957 -2.236 1.00 0.00 H new ATOM 0 HD2 PHE B 32 -1.628 8.897 -3.913 1.00 0.00 H new ATOM 0 HE1 PHE B 32 0.662 4.996 -1.886 1.00 0.00 H new ATOM 0 HE2 PHE B 32 0.828 8.946 -3.570 1.00 0.00 H new ATOM 0 HZ PHE B 32 1.976 6.994 -2.554 1.00 0.00 H new ATOM 551 N ALA B 33 -5.008 4.084 -3.708 1.00 0.00 N ATOM 552 CA ALA B 33 -5.209 2.686 -3.217 1.00 0.00 C ATOM 553 C ALA B 33 -4.393 1.680 -4.039 1.00 0.00 C ATOM 554 O ALA B 33 -3.496 1.048 -3.525 1.00 0.00 O ATOM 555 CB ALA B 33 -6.692 2.325 -3.315 1.00 0.00 C ATOM 0 H ALA B 33 -5.858 4.645 -3.767 1.00 0.00 H new ATOM 0 HA ALA B 33 -4.871 2.638 -2.182 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -6.843 1.306 -2.958 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -7.275 3.014 -2.704 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -7.016 2.397 -4.353 1.00 0.00 H new ATOM 561 N LYS B 34 -4.703 1.503 -5.298 1.00 0.00 N ATOM 562 CA LYS B 34 -3.942 0.509 -6.126 1.00 0.00 C ATOM 563 C LYS B 34 -2.683 1.143 -6.714 1.00 0.00 C ATOM 564 O LYS B 34 -1.727 0.460 -7.026 1.00 0.00 O ATOM 565 CB LYS B 34 -4.833 -0.002 -7.260 1.00 0.00 C ATOM 566 CG LYS B 34 -4.219 -1.274 -7.861 1.00 0.00 C ATOM 567 CD LYS B 34 -5.130 -1.839 -8.974 1.00 0.00 C ATOM 568 CE LYS B 34 -4.759 -1.234 -10.336 1.00 0.00 C ATOM 569 NZ LYS B 34 -5.084 0.219 -10.349 1.00 0.00 N ATOM 0 H LYS B 34 -5.446 1.999 -5.790 1.00 0.00 H new ATOM 0 HA LYS B 34 -3.646 -0.321 -5.485 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -5.834 -0.212 -6.884 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -4.935 0.763 -8.029 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -3.232 -1.052 -8.268 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -4.081 -2.022 -7.081 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -5.034 -2.924 -9.014 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -6.173 -1.619 -8.744 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -3.697 -1.380 -10.532 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -5.303 -1.745 -11.131 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -5.291 0.520 -11.323 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -5.915 0.394 -9.748 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -4.273 0.759 -9.985 1.00 0.00 H new ATOM 583 N PHE B 35 -2.666 2.437 -6.860 1.00 0.00 N ATOM 584 CA PHE B 35 -1.461 3.125 -7.418 1.00 0.00 C ATOM 585 C PHE B 35 -0.224 2.556 -6.735 1.00 0.00 C ATOM 586 O PHE B 35 0.866 2.520 -7.273 1.00 0.00 O ATOM 587 CB PHE B 35 -1.593 4.608 -7.088 1.00 0.00 C ATOM 588 CG PHE B 35 -0.718 5.458 -7.974 1.00 0.00 C ATOM 589 CD1 PHE B 35 -0.914 5.453 -9.348 1.00 0.00 C ATOM 590 CD2 PHE B 35 0.282 6.260 -7.409 1.00 0.00 C ATOM 591 CE1 PHE B 35 -0.109 6.245 -10.177 1.00 0.00 C ATOM 592 CE2 PHE B 35 1.089 7.054 -8.230 1.00 0.00 C ATOM 593 CZ PHE B 35 0.894 7.045 -9.617 1.00 0.00 C ATOM 0 H PHE B 35 -3.439 3.056 -6.616 1.00 0.00 H new ATOM 0 HA PHE B 35 -1.378 2.981 -8.495 1.00 0.00 H new ATOM 0 HB2 PHE B 35 -2.633 4.915 -7.202 1.00 0.00 H new ATOM 0 HB3 PHE B 35 -1.324 4.774 -6.045 1.00 0.00 H new ATOM 0 HD1 PHE B 35 -1.689 4.837 -9.779 1.00 0.00 H new ATOM 0 HD2 PHE B 35 0.430 6.265 -6.339 1.00 0.00 H new ATOM 0 HE1 PHE B 35 -0.262 6.238 -11.246 1.00 0.00 H new ATOM 0 HE2 PHE B 35 1.861 7.672 -7.796 1.00 0.00 H new ATOM 0 HZ PHE B 35 1.517 7.655 -10.254 1.00 0.00 H new ATOM 603 N GLU B 36 -0.424 2.117 -5.538 1.00 0.00 N ATOM 604 CA GLU B 36 0.665 1.532 -4.727 1.00 0.00 C ATOM 605 C GLU B 36 1.328 0.356 -5.461 1.00 0.00 C ATOM 606 O GLU B 36 2.484 0.054 -5.241 1.00 0.00 O ATOM 607 CB GLU B 36 0.047 1.028 -3.422 1.00 0.00 C ATOM 608 CG GLU B 36 -0.901 -0.136 -3.712 1.00 0.00 C ATOM 609 CD GLU B 36 -1.687 -0.483 -2.446 1.00 0.00 C ATOM 610 OE1 GLU B 36 -1.573 0.255 -1.481 1.00 0.00 O ATOM 611 OE2 GLU B 36 -2.391 -1.479 -2.463 1.00 0.00 O ATOM 0 H GLU B 36 -1.330 2.140 -5.070 1.00 0.00 H new ATOM 0 HA GLU B 36 1.430 2.286 -4.541 1.00 0.00 H new ATOM 0 HB2 GLU B 36 0.832 0.707 -2.737 1.00 0.00 H new ATOM 0 HB3 GLU B 36 -0.495 1.836 -2.930 1.00 0.00 H new ATOM 0 HG2 GLU B 36 -1.586 0.131 -4.516 1.00 0.00 H new ATOM 0 HG3 GLU B 36 -0.335 -1.004 -4.051 1.00 0.00 H new ATOM 618 N GLU B 37 0.608 -0.316 -6.322 1.00 0.00 N ATOM 619 CA GLU B 37 1.206 -1.477 -7.052 1.00 0.00 C ATOM 620 C GLU B 37 1.896 -0.964 -8.304 1.00 0.00 C ATOM 621 O GLU B 37 2.959 -1.411 -8.685 1.00 0.00 O ATOM 622 CB GLU B 37 0.097 -2.458 -7.444 1.00 0.00 C ATOM 623 CG GLU B 37 0.718 -3.705 -8.078 1.00 0.00 C ATOM 624 CD GLU B 37 -0.340 -4.804 -8.187 1.00 0.00 C ATOM 625 OE1 GLU B 37 -1.449 -4.578 -7.735 1.00 0.00 O ATOM 626 OE2 GLU B 37 -0.022 -5.853 -8.723 1.00 0.00 O ATOM 0 H GLU B 37 -0.365 -0.113 -6.552 1.00 0.00 H new ATOM 0 HA GLU B 37 1.927 -1.987 -6.414 1.00 0.00 H new ATOM 0 HB2 GLU B 37 -0.485 -2.735 -6.565 1.00 0.00 H new ATOM 0 HB3 GLU B 37 -0.591 -1.985 -8.145 1.00 0.00 H new ATOM 0 HG2 GLU B 37 1.112 -3.466 -9.066 1.00 0.00 H new ATOM 0 HG3 GLU B 37 1.557 -4.052 -7.476 1.00 0.00 H new ATOM 633 N GLU B 38 1.273 -0.026 -8.942 1.00 0.00 N ATOM 634 CA GLU B 38 1.826 0.564 -10.184 1.00 0.00 C ATOM 635 C GLU B 38 3.330 0.830 -10.008 1.00 0.00 C ATOM 636 O GLU B 38 4.109 0.676 -10.928 1.00 0.00 O ATOM 637 CB GLU B 38 1.012 1.856 -10.472 1.00 0.00 C ATOM 638 CG GLU B 38 1.847 3.139 -10.301 1.00 0.00 C ATOM 639 CD GLU B 38 2.871 3.250 -11.435 1.00 0.00 C ATOM 640 OE1 GLU B 38 2.454 3.333 -12.577 1.00 0.00 O ATOM 641 OE2 GLU B 38 4.054 3.250 -11.138 1.00 0.00 O ATOM 0 H GLU B 38 0.379 0.368 -8.648 1.00 0.00 H new ATOM 0 HA GLU B 38 1.736 -0.110 -11.036 1.00 0.00 H new ATOM 0 HB2 GLU B 38 0.622 1.815 -11.489 1.00 0.00 H new ATOM 0 HB3 GLU B 38 0.153 1.895 -9.802 1.00 0.00 H new ATOM 0 HG2 GLU B 38 1.194 4.011 -10.303 1.00 0.00 H new ATOM 0 HG3 GLU B 38 2.358 3.125 -9.338 1.00 0.00 H new ATOM 648 N ARG B 39 3.741 1.225 -8.836 1.00 0.00 N ATOM 649 CA ARG B 39 5.187 1.495 -8.609 1.00 0.00 C ATOM 650 C ARG B 39 5.999 0.266 -9.009 1.00 0.00 C ATOM 651 O ARG B 39 6.831 0.310 -9.893 1.00 0.00 O ATOM 652 CB ARG B 39 5.413 1.788 -7.122 1.00 0.00 C ATOM 653 CG ARG B 39 4.272 2.660 -6.593 1.00 0.00 C ATOM 654 CD ARG B 39 4.694 3.322 -5.279 1.00 0.00 C ATOM 655 NE ARG B 39 5.650 4.428 -5.566 1.00 0.00 N ATOM 656 CZ ARG B 39 5.896 5.330 -4.656 1.00 0.00 C ATOM 657 NH1 ARG B 39 5.302 5.268 -3.496 1.00 0.00 N ATOM 658 NH2 ARG B 39 6.735 6.297 -4.907 1.00 0.00 N ATOM 0 H ARG B 39 3.139 1.372 -8.026 1.00 0.00 H new ATOM 0 HA ARG B 39 5.501 2.351 -9.207 1.00 0.00 H new ATOM 0 HB2 ARG B 39 5.462 0.855 -6.560 1.00 0.00 H new ATOM 0 HB3 ARG B 39 6.367 2.295 -6.982 1.00 0.00 H new ATOM 0 HG2 ARG B 39 4.013 3.422 -7.328 1.00 0.00 H new ATOM 0 HG3 ARG B 39 3.381 2.053 -6.435 1.00 0.00 H new ATOM 0 HD2 ARG B 39 3.819 3.709 -4.757 1.00 0.00 H new ATOM 0 HD3 ARG B 39 5.158 2.587 -4.621 1.00 0.00 H new ATOM 0 HE ARG B 39 6.112 4.480 -6.474 1.00 0.00 H new ATOM 0 HH11 ARG B 39 4.644 4.514 -3.300 1.00 0.00 H new ATOM 0 HH12 ARG B 39 5.495 5.974 -2.786 1.00 0.00 H new ATOM 0 HH21 ARG B 39 7.198 6.348 -5.814 1.00 0.00 H new ATOM 0 HH22 ARG B 39 6.928 7.002 -4.196 1.00 0.00 H new