USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 270 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 1 ARG N :NH3+ -120:sc= -0.836 (180deg=-2.32!) USER MOD Single : A 13 ASN : amide:sc= -1.21 X(o=-1.2,f=-1) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= -0.351 K(o=-0.35,f=-1.5) USER MOD Single : A 21 ASN : amide:sc= -1.5 X(o=-1.5,f=-1.1) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.214 7.251 -3.403 1.00 31.12 N ATOM 2 CA ARG A 1 -3.558 6.106 -4.024 1.00 1.43 C ATOM 3 C ARG A 1 -2.451 6.563 -4.970 1.00 34.53 C ATOM 4 O ARG A 1 -1.437 5.883 -5.126 1.00 32.52 O ATOM 5 CB ARG A 1 -4.578 5.259 -4.786 1.00 54.13 C ATOM 6 CG ARG A 1 -5.230 5.991 -5.948 1.00 13.23 C ATOM 7 CD ARG A 1 -6.641 5.485 -6.203 1.00 12.41 C ATOM 8 NE ARG A 1 -6.783 4.904 -7.537 1.00 4.45 N ATOM 9 CZ ARG A 1 -7.921 4.402 -8.002 1.00 14.41 C ATOM 10 NH1 ARG A 1 -9.010 4.409 -7.246 1.00 54.01 N ATOM 11 NH2 ARG A 1 -7.970 3.891 -9.225 1.00 74.43 N ATOM 0 H1 ARG A 1 -4.109 7.193 -2.370 1.00 31.12 H new ATOM 0 H2 ARG A 1 -3.777 8.130 -3.747 1.00 31.12 H new ATOM 0 H3 ARG A 1 -5.225 7.248 -3.649 1.00 31.12 H new ATOM 0 HA ARG A 1 -3.112 5.501 -3.235 1.00 1.43 H new ATOM 0 HB2 ARG A 1 -4.085 4.363 -5.163 1.00 54.13 H new ATOM 0 HB3 ARG A 1 -5.353 4.929 -4.094 1.00 54.13 H new ATOM 0 HG2 ARG A 1 -5.258 7.060 -5.736 1.00 13.23 H new ATOM 0 HG3 ARG A 1 -4.627 5.860 -6.847 1.00 13.23 H new ATOM 0 HD2 ARG A 1 -6.899 4.737 -5.453 1.00 12.41 H new ATOM 0 HD3 ARG A 1 -7.347 6.308 -6.089 1.00 12.41 H new ATOM 0 HE ARG A 1 -5.963 4.883 -8.144 1.00 4.45 H new ATOM 0 HH11 ARG A 1 -8.975 4.801 -6.305 1.00 54.01 H new ATOM 0 HH12 ARG A 1 -9.883 4.023 -7.606 1.00 54.01 H new ATOM 0 HH21 ARG A 1 -7.133 3.884 -9.809 1.00 74.43 H new ATOM 0 HH22 ARG A 1 -8.844 3.505 -9.582 1.00 74.43 H new ATOM 22 N ARG A 2 -2.654 7.715 -5.599 1.00 12.54 N ATOM 23 CA ARG A 2 -1.674 8.261 -6.531 1.00 10.13 C ATOM 24 C ARG A 2 -1.228 9.653 -6.096 1.00 45.10 C ATOM 25 O ARG A 2 -0.058 9.869 -5.777 1.00 21.34 O ATOM 26 CB ARG A 2 -2.260 8.318 -7.942 1.00 72.02 C ATOM 27 CG ARG A 2 -1.225 8.126 -9.039 1.00 43.11 C ATOM 28 CD ARG A 2 -1.824 8.353 -10.418 1.00 25.05 C ATOM 29 NE ARG A 2 -2.440 7.141 -10.953 1.00 45.24 N ATOM 30 CZ ARG A 2 -2.700 6.958 -12.243 1.00 24.12 C ATOM 31 NH1 ARG A 2 -2.398 7.901 -13.124 1.00 25.25 N ATOM 32 NH2 ARG A 2 -3.262 5.829 -12.654 1.00 20.43 N ATOM 0 H ARG A 2 -3.489 8.289 -5.481 1.00 12.54 H new ATOM 0 HA ARG A 2 -0.804 7.604 -6.533 1.00 10.13 H new ATOM 0 HB2 ARG A 2 -3.027 7.550 -8.039 1.00 72.02 H new ATOM 0 HB3 ARG A 2 -2.753 9.280 -8.083 1.00 72.02 H new ATOM 0 HG2 ARG A 2 -0.396 8.817 -8.883 1.00 43.11 H new ATOM 0 HG3 ARG A 2 -0.815 7.118 -8.981 1.00 43.11 H new ATOM 0 HD2 ARG A 2 -2.571 9.145 -10.363 1.00 25.05 H new ATOM 0 HD3 ARG A 2 -1.045 8.695 -11.100 1.00 25.05 H new ATOM 0 HE ARG A 2 -2.684 6.395 -10.301 1.00 45.24 H new ATOM 0 HH11 ARG A 2 -1.965 8.770 -12.812 1.00 25.25 H new ATOM 0 HH12 ARG A 2 -2.599 7.757 -14.114 1.00 25.25 H new ATOM 0 HH21 ARG A 2 -3.495 5.100 -11.979 1.00 20.43 H new ATOM 0 HH22 ARG A 2 -3.461 5.690 -13.645 1.00 20.43 H new ATOM 43 N ARG A 3 -2.166 10.594 -6.086 1.00 52.01 N ATOM 44 CA ARG A 3 -1.868 11.966 -5.694 1.00 34.14 C ATOM 45 C ARG A 3 -2.819 12.436 -4.595 1.00 35.23 C ATOM 46 O ARG A 3 -3.102 13.626 -4.473 1.00 1.31 O ATOM 47 CB ARG A 3 -1.968 12.899 -6.901 1.00 41.32 C ATOM 48 CG ARG A 3 -1.126 14.156 -6.771 1.00 71.25 C ATOM 49 CD ARG A 3 -0.521 14.562 -8.108 1.00 2.13 C ATOM 50 NE ARG A 3 0.772 13.923 -8.340 1.00 25.33 N ATOM 51 CZ ARG A 3 1.902 14.319 -7.765 1.00 43.42 C ATOM 52 NH1 ARG A 3 1.898 15.347 -6.927 1.00 60.41 N ATOM 53 NH2 ARG A 3 3.039 13.688 -8.026 1.00 72.54 N ATOM 0 H ARG A 3 -3.139 10.431 -6.345 1.00 52.01 H new ATOM 0 HA ARG A 3 -0.849 11.993 -5.307 1.00 34.14 H new ATOM 0 HB2 ARG A 3 -1.660 12.357 -7.795 1.00 41.32 H new ATOM 0 HB3 ARG A 3 -3.010 13.184 -7.044 1.00 41.32 H new ATOM 0 HG2 ARG A 3 -1.741 14.969 -6.387 1.00 71.25 H new ATOM 0 HG3 ARG A 3 -0.330 13.989 -6.046 1.00 71.25 H new ATOM 0 HD2 ARG A 3 -1.207 14.295 -8.912 1.00 2.13 H new ATOM 0 HD3 ARG A 3 -0.401 15.645 -8.138 1.00 2.13 H new ATOM 0 HE ARG A 3 0.809 13.129 -8.979 1.00 25.33 H new ATOM 0 HH11 ARG A 3 1.026 15.835 -6.723 1.00 60.41 H new ATOM 0 HH12 ARG A 3 2.767 15.649 -6.487 1.00 60.41 H new ATOM 0 HH21 ARG A 3 3.047 12.897 -8.670 1.00 72.54 H new ATOM 0 HH22 ARG A 3 3.905 13.994 -7.583 1.00 72.54 H new ATOM 64 N ARG A 4 -3.308 11.489 -3.799 1.00 63.04 N ATOM 65 CA ARG A 4 -4.227 11.806 -2.713 1.00 72.31 C ATOM 66 C ARG A 4 -3.480 12.411 -1.528 1.00 13.33 C ATOM 67 O ARG A 4 -3.391 11.802 -0.462 1.00 10.45 O ATOM 68 CB ARG A 4 -4.977 10.547 -2.268 1.00 41.55 C ATOM 69 CG ARG A 4 -6.253 10.291 -3.053 1.00 75.43 C ATOM 70 CD ARG A 4 -7.460 10.188 -2.135 1.00 74.11 C ATOM 71 NE ARG A 4 -8.655 10.779 -2.732 1.00 2.20 N ATOM 72 CZ ARG A 4 -9.873 10.652 -2.219 1.00 24.23 C ATOM 73 NH1 ARG A 4 -10.057 9.960 -1.103 1.00 51.40 N ATOM 74 NH2 ARG A 4 -10.910 11.220 -2.819 1.00 41.34 N ATOM 0 H ARG A 4 -3.083 10.498 -3.886 1.00 63.04 H new ATOM 0 HA ARG A 4 -4.945 12.539 -3.080 1.00 72.31 H new ATOM 0 HB2 ARG A 4 -4.317 9.685 -2.371 1.00 41.55 H new ATOM 0 HB3 ARG A 4 -5.223 10.635 -1.210 1.00 41.55 H new ATOM 0 HG2 ARG A 4 -6.408 11.097 -3.771 1.00 75.43 H new ATOM 0 HG3 ARG A 4 -6.150 9.369 -3.626 1.00 75.43 H new ATOM 0 HD2 ARG A 4 -7.651 9.140 -1.904 1.00 74.11 H new ATOM 0 HD3 ARG A 4 -7.241 10.688 -1.191 1.00 74.11 H new ATOM 0 HE ARG A 4 -8.548 11.319 -3.591 1.00 2.20 H new ATOM 0 HH11 ARG A 4 -9.262 9.524 -0.636 1.00 51.40 H new ATOM 0 HH12 ARG A 4 -10.994 9.864 -0.711 1.00 51.40 H new ATOM 0 HH21 ARG A 4 -10.773 11.756 -3.676 1.00 41.34 H new ATOM 0 HH22 ARG A 4 -11.845 11.121 -2.423 1.00 41.34 H new ATOM 85 N ARG A 5 -2.945 13.612 -1.723 1.00 13.11 N ATOM 86 CA ARG A 5 -2.205 14.298 -0.671 1.00 41.53 C ATOM 87 C ARG A 5 -0.977 13.493 -0.257 1.00 23.01 C ATOM 88 O ARG A 5 -0.680 13.363 0.930 1.00 71.33 O ATOM 89 CB ARG A 5 -3.105 14.536 0.543 1.00 64.34 C ATOM 90 CG ARG A 5 -2.566 15.582 1.505 1.00 45.24 C ATOM 91 CD ARG A 5 -3.689 16.269 2.266 1.00 4.33 C ATOM 92 NE ARG A 5 -4.618 16.956 1.374 1.00 53.44 N ATOM 93 CZ ARG A 5 -4.370 18.139 0.822 1.00 33.41 C ATOM 94 NH1 ARG A 5 -3.228 18.763 1.073 1.00 63.40 N ATOM 95 NH2 ARG A 5 -5.266 18.699 0.019 1.00 65.40 N ATOM 0 H ARG A 5 -3.010 14.130 -2.599 1.00 13.11 H new ATOM 0 HA ARG A 5 -1.873 15.260 -1.063 1.00 41.53 H new ATOM 0 HB2 ARG A 5 -4.091 14.846 0.198 1.00 64.34 H new ATOM 0 HB3 ARG A 5 -3.235 13.595 1.078 1.00 64.34 H new ATOM 0 HG2 ARG A 5 -1.882 15.111 2.211 1.00 45.24 H new ATOM 0 HG3 ARG A 5 -1.992 16.325 0.952 1.00 45.24 H new ATOM 0 HD2 ARG A 5 -4.232 15.530 2.855 1.00 4.33 H new ATOM 0 HD3 ARG A 5 -3.264 16.986 2.968 1.00 4.33 H new ATOM 0 HE ARG A 5 -5.507 16.503 1.163 1.00 53.44 H new ATOM 0 HH11 ARG A 5 -2.538 18.335 1.691 1.00 63.40 H new ATOM 0 HH12 ARG A 5 -3.039 19.671 0.649 1.00 63.40 H new ATOM 0 HH21 ARG A 5 -6.146 18.221 -0.175 1.00 65.40 H new ATOM 0 HH22 ARG A 5 -5.075 19.607 -0.404 1.00 65.40 H new ATOM 106 N ARG A 6 -0.267 12.957 -1.244 1.00 24.31 N ATOM 107 CA ARG A 6 0.928 12.164 -0.983 1.00 71.23 C ATOM 108 C ARG A 6 0.617 11.006 -0.039 1.00 51.13 C ATOM 109 O ARG A 6 1.000 11.005 1.131 1.00 72.34 O ATOM 110 CB ARG A 6 2.028 13.043 -0.383 1.00 42.14 C ATOM 111 CG ARG A 6 2.956 13.652 -1.422 1.00 51.43 C ATOM 112 CD ARG A 6 4.355 13.862 -0.865 1.00 14.41 C ATOM 113 NE ARG A 6 5.387 13.428 -1.801 1.00 63.32 N ATOM 114 CZ ARG A 6 5.752 14.128 -2.870 1.00 3.03 C ATOM 115 NH1 ARG A 6 5.172 15.291 -3.135 1.00 13.53 N ATOM 116 NH2 ARG A 6 6.700 13.667 -3.676 1.00 22.33 N ATOM 0 H ARG A 6 -0.499 13.058 -2.232 1.00 24.31 H new ATOM 0 HA ARG A 6 1.276 11.754 -1.931 1.00 71.23 H new ATOM 0 HB2 ARG A 6 1.567 13.844 0.194 1.00 42.14 H new ATOM 0 HB3 ARG A 6 2.618 12.447 0.314 1.00 42.14 H new ATOM 0 HG2 ARG A 6 3.005 13.000 -2.294 1.00 51.43 H new ATOM 0 HG3 ARG A 6 2.550 14.606 -1.759 1.00 51.43 H new ATOM 0 HD2 ARG A 6 4.498 14.917 -0.632 1.00 14.41 H new ATOM 0 HD3 ARG A 6 4.459 13.312 0.070 1.00 14.41 H new ATOM 0 HE ARG A 6 5.854 12.538 -1.625 1.00 63.32 H new ATOM 0 HH11 ARG A 6 4.444 15.650 -2.518 1.00 13.53 H new ATOM 0 HH12 ARG A 6 5.454 15.826 -3.956 1.00 13.53 H new ATOM 0 HH21 ARG A 6 7.150 12.774 -3.476 1.00 22.33 H new ATOM 0 HH22 ARG A 6 6.979 14.206 -4.496 1.00 22.33 H new ATOM 127 N PRO A 7 -0.096 9.995 -0.559 1.00 50.22 N ATOM 128 CA PRO A 7 -0.475 8.812 0.220 1.00 1.51 C ATOM 129 C PRO A 7 0.722 7.928 0.550 1.00 35.11 C ATOM 130 O PRO A 7 1.827 8.119 0.040 1.00 2.35 O ATOM 131 CB PRO A 7 -1.445 8.075 -0.706 1.00 34.23 C ATOM 132 CG PRO A 7 -1.064 8.509 -2.079 1.00 12.54 C ATOM 133 CD PRO A 7 -0.587 9.929 -1.945 1.00 71.32 C ATOM 0 HA PRO A 7 -0.905 9.079 1.185 1.00 1.51 H new ATOM 0 HB2 PRO A 7 -1.355 6.995 -0.594 1.00 34.23 H new ATOM 0 HB3 PRO A 7 -2.480 8.334 -0.482 1.00 34.23 H new ATOM 0 HG2 PRO A 7 -0.280 7.871 -2.487 1.00 12.54 H new ATOM 0 HG3 PRO A 7 -1.914 8.445 -2.759 1.00 12.54 H new ATOM 0 HD2 PRO A 7 0.202 10.157 -2.662 1.00 71.32 H new ATOM 0 HD3 PRO A 7 -1.393 10.642 -2.120 1.00 71.32 H new ATOM 138 N PRO A 8 0.501 6.934 1.424 1.00 23.52 N ATOM 139 CA PRO A 8 1.551 6.000 1.841 1.00 74.44 C ATOM 140 C PRO A 8 1.964 5.052 0.719 1.00 43.33 C ATOM 141 O PRO A 8 3.151 4.795 0.516 1.00 51.11 O ATOM 142 CB PRO A 8 0.898 5.220 2.985 1.00 0.11 C ATOM 143 CG PRO A 8 -0.564 5.306 2.716 1.00 54.24 C ATOM 144 CD PRO A 8 -0.788 6.647 2.072 1.00 74.11 C ATOM 0 HA PRO A 8 2.466 6.518 2.127 1.00 74.44 H new ATOM 0 HB2 PRO A 8 1.237 4.184 3.002 1.00 0.11 H new ATOM 0 HB3 PRO A 8 1.149 5.653 3.953 1.00 0.11 H new ATOM 0 HG2 PRO A 8 -0.888 4.499 2.059 1.00 54.24 H new ATOM 0 HG3 PRO A 8 -1.137 5.216 3.639 1.00 54.24 H new ATOM 0 HD2 PRO A 8 -1.603 6.614 1.349 1.00 74.11 H new ATOM 0 HD3 PRO A 8 -1.046 7.408 2.808 1.00 74.11 H new ATOM 149 N CYS A 9 0.978 4.537 -0.008 1.00 25.24 N ATOM 150 CA CYS A 9 1.237 3.620 -1.110 1.00 22.04 C ATOM 151 C CYS A 9 2.030 4.309 -2.216 1.00 62.55 C ATOM 152 O CYS A 9 2.590 3.651 -3.092 1.00 63.33 O ATOM 153 CB CYS A 9 -0.078 3.079 -1.671 1.00 2.20 C ATOM 154 SG CYS A 9 -0.008 1.330 -2.177 1.00 12.21 S ATOM 0 H CYS A 9 -0.009 4.740 0.147 1.00 25.24 H new ATOM 0 HA CYS A 9 1.829 2.789 -0.726 1.00 22.04 H new ATOM 0 HB2 CYS A 9 -0.858 3.197 -0.918 1.00 2.20 H new ATOM 0 HB3 CYS A 9 -0.370 3.683 -2.530 1.00 2.20 H new ATOM 158 N GLU A 10 2.072 5.638 -2.168 1.00 34.41 N ATOM 159 CA GLU A 10 2.796 6.415 -3.167 1.00 42.11 C ATOM 160 C GLU A 10 4.250 6.616 -2.750 1.00 61.44 C ATOM 161 O GLU A 10 5.172 6.226 -3.467 1.00 62.14 O ATOM 162 CB GLU A 10 2.121 7.772 -3.376 1.00 31.34 C ATOM 163 CG GLU A 10 2.914 8.715 -4.264 1.00 52.22 C ATOM 164 CD GLU A 10 3.191 8.131 -5.636 1.00 32.32 C ATOM 165 OE1 GLU A 10 2.283 7.483 -6.199 1.00 23.00 O ATOM 166 OE2 GLU A 10 4.314 8.319 -6.146 1.00 25.24 O ATOM 0 H GLU A 10 1.614 6.197 -1.449 1.00 34.41 H new ATOM 0 HA GLU A 10 2.779 5.860 -4.105 1.00 42.11 H new ATOM 0 HB2 GLU A 10 1.136 7.615 -3.816 1.00 31.34 H new ATOM 0 HB3 GLU A 10 1.965 8.244 -2.406 1.00 31.34 H new ATOM 0 HG2 GLU A 10 2.365 9.650 -4.376 1.00 52.22 H new ATOM 0 HG3 GLU A 10 3.860 8.956 -3.778 1.00 52.22 H new ATOM 171 N ASP A 11 4.446 7.227 -1.586 1.00 64.34 N ATOM 172 CA ASP A 11 5.789 7.480 -1.074 1.00 11.30 C ATOM 173 C ASP A 11 6.629 6.208 -1.098 1.00 62.35 C ATOM 174 O ASP A 11 7.727 6.187 -1.656 1.00 41.02 O ATOM 175 CB ASP A 11 5.718 8.031 0.351 1.00 15.54 C ATOM 176 CG ASP A 11 4.890 9.298 0.442 1.00 54.35 C ATOM 177 OD1 ASP A 11 5.005 10.149 -0.466 1.00 33.31 O ATOM 178 OD2 ASP A 11 4.125 9.438 1.419 1.00 41.22 O ATOM 0 H ASP A 11 3.694 7.556 -0.980 1.00 64.34 H new ATOM 0 HA ASP A 11 6.264 8.219 -1.719 1.00 11.30 H new ATOM 0 HB2 ASP A 11 5.292 7.274 1.009 1.00 15.54 H new ATOM 0 HB3 ASP A 11 6.727 8.234 0.710 1.00 15.54 H new ATOM 182 N VAL A 12 6.107 5.146 -0.491 1.00 51.44 N ATOM 183 CA VAL A 12 6.809 3.870 -0.444 1.00 54.12 C ATOM 184 C VAL A 12 6.646 3.104 -1.754 1.00 23.25 C ATOM 185 O VAL A 12 7.366 2.142 -2.013 1.00 61.24 O ATOM 186 CB VAL A 12 6.303 2.993 0.717 1.00 52.44 C ATOM 187 CG1 VAL A 12 6.339 3.768 2.026 1.00 64.35 C ATOM 188 CG2 VAL A 12 4.898 2.485 0.427 1.00 71.43 C ATOM 0 H VAL A 12 5.200 5.145 -0.025 1.00 51.44 H new ATOM 0 HA VAL A 12 7.864 4.095 -0.287 1.00 54.12 H new ATOM 0 HB VAL A 12 6.964 2.131 0.814 1.00 52.44 H new ATOM 0 HG11 VAL A 12 5.978 3.133 2.835 1.00 64.35 H new ATOM 0 HG12 VAL A 12 7.362 4.078 2.237 1.00 64.35 H new ATOM 0 HG13 VAL A 12 5.702 4.649 1.945 1.00 64.35 H new ATOM 0 HG21 VAL A 12 4.556 1.867 1.257 1.00 71.43 H new ATOM 0 HG22 VAL A 12 4.223 3.332 0.303 1.00 71.43 H new ATOM 0 HG23 VAL A 12 4.907 1.891 -0.487 1.00 71.43 H new ATOM 198 N ASN A 13 5.696 3.540 -2.572 1.00 43.41 N ATOM 199 CA ASN A 13 5.437 2.896 -3.855 1.00 71.32 C ATOM 200 C ASN A 13 5.255 1.391 -3.681 1.00 1.23 C ATOM 201 O ASN A 13 6.125 0.603 -4.051 1.00 10.54 O ATOM 202 CB ASN A 13 6.584 3.172 -4.828 1.00 63.53 C ATOM 203 CG ASN A 13 6.679 4.637 -5.208 1.00 61.03 C ATOM 204 OD1 ASN A 13 5.970 5.105 -6.098 1.00 45.41 O ATOM 205 ND2 ASN A 13 7.561 5.367 -4.535 1.00 53.13 N ATOM 0 H ASN A 13 5.092 4.337 -2.370 1.00 43.41 H new ATOM 0 HA ASN A 13 4.515 3.311 -4.262 1.00 71.32 H new ATOM 0 HB2 ASN A 13 7.524 2.855 -4.377 1.00 63.53 H new ATOM 0 HB3 ASN A 13 6.445 2.574 -5.729 1.00 63.53 H new ATOM 0 HD21 ASN A 13 7.671 6.358 -4.748 1.00 53.13 H new ATOM 0 HD22 ASN A 13 8.128 4.936 -3.805 1.00 53.13 H new ATOM 211 N GLY A 14 4.117 0.999 -3.115 1.00 44.32 N ATOM 212 CA GLY A 14 3.841 -0.409 -2.902 1.00 10.13 C ATOM 213 C GLY A 14 2.874 -0.972 -3.925 1.00 53.12 C ATOM 214 O GLY A 14 2.434 -0.260 -4.828 1.00 52.21 O ATOM 0 H GLY A 14 3.382 1.632 -2.800 1.00 44.32 H new ATOM 0 HA2 GLY A 14 4.775 -0.969 -2.943 1.00 10.13 H new ATOM 0 HA3 GLY A 14 3.429 -0.548 -1.902 1.00 10.13 H new ATOM 218 N GLN A 15 2.547 -2.252 -3.787 1.00 30.54 N ATOM 219 CA GLN A 15 1.628 -2.910 -4.708 1.00 72.12 C ATOM 220 C GLN A 15 0.422 -3.474 -3.966 1.00 74.41 C ATOM 221 O GLN A 15 0.568 -4.171 -2.961 1.00 41.42 O ATOM 222 CB GLN A 15 2.346 -4.029 -5.465 1.00 33.24 C ATOM 223 CG GLN A 15 3.697 -3.616 -6.026 1.00 52.32 C ATOM 224 CD GLN A 15 4.226 -4.595 -7.054 1.00 35.41 C ATOM 225 OE1 GLN A 15 4.004 -4.435 -8.254 1.00 14.43 O ATOM 226 NE2 GLN A 15 4.933 -5.619 -6.588 1.00 73.10 N ATOM 0 H GLN A 15 2.905 -2.855 -3.046 1.00 30.54 H new ATOM 0 HA GLN A 15 1.275 -2.166 -5.422 1.00 72.12 H new ATOM 0 HB2 GLN A 15 2.484 -4.878 -4.796 1.00 33.24 H new ATOM 0 HB3 GLN A 15 1.711 -4.368 -6.283 1.00 33.24 H new ATOM 0 HG2 GLN A 15 3.611 -2.629 -6.481 1.00 52.32 H new ATOM 0 HG3 GLN A 15 4.414 -3.530 -5.210 1.00 52.32 H new ATOM 0 HE21 GLN A 15 5.093 -5.714 -5.585 1.00 73.10 H new ATOM 0 HE22 GLN A 15 5.315 -6.310 -7.233 1.00 73.10 H new ATOM 233 N CYS A 16 -0.771 -3.168 -4.465 1.00 71.21 N ATOM 234 CA CYS A 16 -2.004 -3.643 -3.849 1.00 20.53 C ATOM 235 C CYS A 16 -2.103 -5.163 -3.935 1.00 14.30 C ATOM 236 O CYS A 16 -2.464 -5.713 -4.975 1.00 20.41 O ATOM 237 CB CYS A 16 -3.217 -3.002 -4.526 1.00 64.22 C ATOM 238 SG CYS A 16 -3.317 -1.196 -4.317 1.00 2.35 S ATOM 0 H CYS A 16 -0.910 -2.592 -5.295 1.00 71.21 H new ATOM 0 HA CYS A 16 -1.990 -3.356 -2.798 1.00 20.53 H new ATOM 0 HB2 CYS A 16 -3.189 -3.233 -5.591 1.00 64.22 H new ATOM 0 HB3 CYS A 16 -4.124 -3.454 -4.125 1.00 64.22 H new ATOM 242 N GLN A 17 -1.782 -5.834 -2.834 1.00 31.43 N ATOM 243 CA GLN A 17 -1.836 -7.291 -2.786 1.00 30.14 C ATOM 244 C GLN A 17 -2.745 -7.765 -1.656 1.00 31.22 C ATOM 245 O GLN A 17 -2.968 -7.062 -0.670 1.00 3.32 O ATOM 246 CB GLN A 17 -0.431 -7.868 -2.602 1.00 53.34 C ATOM 247 CG GLN A 17 0.620 -7.200 -3.474 1.00 1.31 C ATOM 248 CD GLN A 17 1.706 -8.159 -3.918 1.00 54.15 C ATOM 249 OE1 GLN A 17 1.959 -9.173 -3.267 1.00 15.31 O ATOM 250 NE2 GLN A 17 2.357 -7.843 -5.031 1.00 43.42 N ATOM 0 H GLN A 17 -1.482 -5.393 -1.964 1.00 31.43 H new ATOM 0 HA GLN A 17 -2.246 -7.646 -3.731 1.00 30.14 H new ATOM 0 HB2 GLN A 17 -0.140 -7.768 -1.556 1.00 53.34 H new ATOM 0 HB3 GLN A 17 -0.453 -8.934 -2.826 1.00 53.34 H new ATOM 0 HG2 GLN A 17 0.138 -6.771 -4.353 1.00 1.31 H new ATOM 0 HG3 GLN A 17 1.072 -6.375 -2.924 1.00 1.31 H new ATOM 0 HE21 GLN A 17 2.115 -6.993 -5.540 1.00 43.42 H new ATOM 0 HE22 GLN A 17 3.099 -8.451 -5.378 1.00 43.42 H new ATOM 257 N PRO A 18 -3.281 -8.986 -1.800 1.00 10.14 N ATOM 258 CA PRO A 18 -4.174 -9.581 -0.801 1.00 42.25 C ATOM 259 C PRO A 18 -3.443 -9.948 0.486 1.00 61.44 C ATOM 260 O PRO A 18 -2.259 -9.645 0.645 1.00 31.11 O ATOM 261 CB PRO A 18 -4.696 -10.840 -1.498 1.00 32.44 C ATOM 262 CG PRO A 18 -3.642 -11.187 -2.492 1.00 53.44 C ATOM 263 CD PRO A 18 -3.058 -9.879 -2.949 1.00 53.22 C ATOM 0 HA PRO A 18 -4.959 -8.890 -0.493 1.00 42.25 H new ATOM 0 HB2 PRO A 18 -4.851 -11.651 -0.786 1.00 32.44 H new ATOM 0 HB3 PRO A 18 -5.654 -10.655 -1.985 1.00 32.44 H new ATOM 0 HG2 PRO A 18 -2.877 -11.821 -2.044 1.00 53.44 H new ATOM 0 HG3 PRO A 18 -4.064 -11.741 -3.331 1.00 53.44 H new ATOM 0 HD2 PRO A 18 -1.998 -9.973 -3.185 1.00 53.22 H new ATOM 0 HD3 PRO A 18 -3.553 -9.510 -3.847 1.00 53.22 H new ATOM 268 N ARG A 19 -4.153 -10.601 1.398 1.00 31.22 N ATOM 269 CA ARG A 19 -3.569 -11.010 2.672 1.00 41.34 C ATOM 270 C ARG A 19 -3.068 -12.450 2.603 1.00 45.42 C ATOM 271 O ARG A 19 -3.142 -13.190 3.583 1.00 43.34 O ATOM 272 CB ARG A 19 -4.597 -10.869 3.796 1.00 65.13 C ATOM 273 CG ARG A 19 -5.894 -11.616 3.532 1.00 2.41 C ATOM 274 CD ARG A 19 -7.051 -10.658 3.296 1.00 10.24 C ATOM 275 NE ARG A 19 -8.335 -11.248 3.665 1.00 23.50 N ATOM 276 CZ ARG A 19 -9.508 -10.756 3.281 1.00 13.02 C ATOM 277 NH1 ARG A 19 -9.558 -9.670 2.522 1.00 25.02 N ATOM 278 NH2 ARG A 19 -10.633 -11.351 3.658 1.00 41.20 N ATOM 0 H ARG A 19 -5.133 -10.859 1.281 1.00 31.22 H new ATOM 0 HA ARG A 19 -2.721 -10.358 2.881 1.00 41.34 H new ATOM 0 HB2 ARG A 19 -4.160 -11.235 4.725 1.00 65.13 H new ATOM 0 HB3 ARG A 19 -4.820 -9.812 3.943 1.00 65.13 H new ATOM 0 HG2 ARG A 19 -5.772 -12.262 2.663 1.00 2.41 H new ATOM 0 HG3 ARG A 19 -6.122 -12.262 4.380 1.00 2.41 H new ATOM 0 HD2 ARG A 19 -6.891 -9.748 3.874 1.00 10.24 H new ATOM 0 HD3 ARG A 19 -7.074 -10.369 2.245 1.00 10.24 H new ATOM 0 HE ARG A 19 -8.331 -12.084 4.250 1.00 23.50 H new ATOM 0 HH11 ARG A 19 -8.695 -9.211 2.232 1.00 25.02 H new ATOM 0 HH12 ARG A 19 -10.460 -9.294 2.228 1.00 25.02 H new ATOM 0 HH21 ARG A 19 -10.597 -12.186 4.243 1.00 41.20 H new ATOM 0 HH22 ARG A 19 -11.533 -10.973 3.363 1.00 41.20 H new ATOM 289 N GLY A 20 -2.557 -12.839 1.439 1.00 63.53 N ATOM 290 CA GLY A 20 -2.052 -14.187 1.264 1.00 0.10 C ATOM 291 C GLY A 20 -0.846 -14.241 0.348 1.00 72.11 C ATOM 292 O GLY A 20 -0.825 -15.003 -0.618 1.00 11.35 O ATOM 0 H GLY A 20 -2.484 -12.244 0.614 1.00 63.53 H new ATOM 0 HA2 GLY A 20 -1.784 -14.600 2.236 1.00 0.10 H new ATOM 0 HA3 GLY A 20 -2.842 -14.817 0.856 1.00 0.10 H new ATOM 296 N ASN A 21 0.162 -13.428 0.650 1.00 13.05 N ATOM 297 CA ASN A 21 1.376 -13.384 -0.155 1.00 44.13 C ATOM 298 C ASN A 21 2.616 -13.331 0.732 1.00 21.53 C ATOM 299 O ASN A 21 2.580 -12.849 1.864 1.00 45.43 O ATOM 300 CB ASN A 21 1.352 -12.171 -1.087 1.00 41.24 C ATOM 301 CG ASN A 21 0.453 -11.063 -0.572 1.00 50.02 C ATOM 302 OD1 ASN A 21 0.730 -10.453 0.460 1.00 74.32 O ATOM 303 ND2 ASN A 21 -0.633 -10.800 -1.290 1.00 62.42 N ATOM 0 H ASN A 21 0.161 -12.791 1.447 1.00 13.05 H new ATOM 0 HA ASN A 21 1.417 -14.294 -0.754 1.00 44.13 H new ATOM 0 HB2 ASN A 21 2.365 -11.787 -1.205 1.00 41.24 H new ATOM 0 HB3 ASN A 21 1.011 -12.482 -2.075 1.00 41.24 H new ATOM 0 HD21 ASN A 21 -1.276 -10.067 -0.992 1.00 62.42 H new ATOM 0 HD22 ASN A 21 -0.824 -11.331 -2.140 1.00 62.42 H new ATOM 309 N PRO A 22 3.742 -13.841 0.208 1.00 0.41 N ATOM 310 CA PRO A 22 5.014 -13.862 0.936 1.00 21.10 C ATOM 311 C PRO A 22 5.608 -12.468 1.107 1.00 35.21 C ATOM 312 O PRO A 22 6.458 -12.246 1.970 1.00 2.43 O ATOM 313 CB PRO A 22 5.916 -14.722 0.047 1.00 14.45 C ATOM 314 CG PRO A 22 5.342 -14.584 -1.322 1.00 21.00 C ATOM 315 CD PRO A 22 3.857 -14.433 -1.134 1.00 34.31 C ATOM 0 HA PRO A 22 4.898 -14.247 1.949 1.00 21.10 H new ATOM 0 HB2 PRO A 22 6.949 -14.377 0.080 1.00 14.45 H new ATOM 0 HB3 PRO A 22 5.917 -15.762 0.373 1.00 14.45 H new ATOM 0 HG2 PRO A 22 5.761 -13.718 -1.835 1.00 21.00 H new ATOM 0 HG3 PRO A 22 5.572 -15.458 -1.932 1.00 21.00 H new ATOM 0 HD2 PRO A 22 3.419 -13.789 -1.896 1.00 34.31 H new ATOM 0 HD3 PRO A 22 3.344 -15.393 -1.195 1.00 34.31 H new ATOM 320 N CYS A 23 5.155 -11.532 0.280 1.00 63.15 N ATOM 321 CA CYS A 23 5.642 -10.159 0.338 1.00 2.02 C ATOM 322 C CYS A 23 5.366 -9.543 1.706 1.00 3.44 C ATOM 323 O CYS A 23 4.959 -10.234 2.641 1.00 64.03 O ATOM 324 CB CYS A 23 4.986 -9.315 -0.757 1.00 14.53 C ATOM 325 SG CYS A 23 3.248 -8.885 -0.419 1.00 42.32 S ATOM 0 H CYS A 23 4.451 -11.699 -0.439 1.00 63.15 H new ATOM 0 HA CYS A 23 6.720 -10.175 0.176 1.00 2.02 H new ATOM 0 HB2 CYS A 23 5.559 -8.396 -0.886 1.00 14.53 H new ATOM 0 HB3 CYS A 23 5.038 -9.858 -1.701 1.00 14.53 H new ATOM 329 N LEU A 24 5.589 -8.237 1.816 1.00 34.34 N ATOM 330 CA LEU A 24 5.365 -7.526 3.071 1.00 14.23 C ATOM 331 C LEU A 24 4.130 -6.635 2.977 1.00 50.14 C ATOM 332 O LEU A 24 3.527 -6.502 1.912 1.00 42.22 O ATOM 333 CB LEU A 24 6.589 -6.684 3.429 1.00 65.40 C ATOM 334 CG LEU A 24 6.827 -6.448 4.922 1.00 62.54 C ATOM 335 CD1 LEU A 24 8.095 -7.154 5.378 1.00 4.35 C ATOM 336 CD2 LEU A 24 6.910 -4.957 5.217 1.00 2.11 C ATOM 0 H LEU A 24 5.924 -7.650 1.052 1.00 34.34 H new ATOM 0 HA LEU A 24 5.200 -8.265 3.855 1.00 14.23 H new ATOM 0 HB2 LEU A 24 7.473 -7.168 3.012 1.00 65.40 H new ATOM 0 HB3 LEU A 24 6.495 -5.715 2.939 1.00 65.40 H new ATOM 0 HG LEU A 24 5.985 -6.863 5.476 1.00 62.54 H new ATOM 0 HD11 LEU A 24 8.248 -6.975 6.442 1.00 4.35 H new ATOM 0 HD12 LEU A 24 7.999 -8.225 5.200 1.00 4.35 H new ATOM 0 HD13 LEU A 24 8.947 -6.768 4.819 1.00 4.35 H new ATOM 0 HD21 LEU A 24 7.079 -4.806 6.283 1.00 2.11 H new ATOM 0 HD22 LEU A 24 7.734 -4.520 4.653 1.00 2.11 H new ATOM 0 HD23 LEU A 24 5.976 -4.476 4.926 1.00 2.11 H new ATOM 347 N ARG A 25 3.761 -6.023 4.098 1.00 60.31 N ATOM 348 CA ARG A 25 2.599 -5.143 4.142 1.00 73.32 C ATOM 349 C ARG A 25 3.017 -3.708 4.449 1.00 15.33 C ATOM 350 O ARG A 25 4.092 -3.467 4.999 1.00 61.10 O ATOM 351 CB ARG A 25 1.602 -5.632 5.192 1.00 30.21 C ATOM 352 CG ARG A 25 1.878 -5.100 6.589 1.00 30.15 C ATOM 353 CD ARG A 25 3.219 -5.587 7.116 1.00 31.21 C ATOM 354 NE ARG A 25 3.334 -7.042 7.060 1.00 53.12 N ATOM 355 CZ ARG A 25 4.415 -7.710 7.447 1.00 72.51 C ATOM 356 NH1 ARG A 25 5.470 -7.056 7.914 1.00 20.10 N ATOM 357 NH2 ARG A 25 4.443 -9.033 7.365 1.00 14.43 N ATOM 0 H ARG A 25 4.250 -6.120 4.988 1.00 60.31 H new ATOM 0 HA ARG A 25 2.121 -5.162 3.162 1.00 73.32 H new ATOM 0 HB2 ARG A 25 0.597 -5.336 4.892 1.00 30.21 H new ATOM 0 HB3 ARG A 25 1.619 -6.722 5.217 1.00 30.21 H new ATOM 0 HG2 ARG A 25 1.866 -4.010 6.573 1.00 30.15 H new ATOM 0 HG3 ARG A 25 1.083 -5.418 7.264 1.00 30.15 H new ATOM 0 HD2 ARG A 25 4.023 -5.137 6.533 1.00 31.21 H new ATOM 0 HD3 ARG A 25 3.347 -5.253 8.146 1.00 31.21 H new ATOM 0 HE ARG A 25 2.540 -7.575 6.704 1.00 53.12 H new ATOM 0 HH11 ARG A 25 5.452 -6.038 7.977 1.00 20.10 H new ATOM 0 HH12 ARG A 25 6.299 -7.571 8.211 1.00 20.10 H new ATOM 0 HH21 ARG A 25 3.634 -9.539 7.004 1.00 14.43 H new ATOM 0 HH22 ARG A 25 5.274 -9.545 7.662 1.00 14.43 H new ATOM 368 N LEU A 26 2.160 -2.759 4.091 1.00 11.53 N ATOM 369 CA LEU A 26 2.438 -1.347 4.328 1.00 52.14 C ATOM 370 C LEU A 26 1.245 -0.658 4.982 1.00 52.42 C ATOM 371 O LEU A 26 1.219 -0.459 6.196 1.00 63.52 O ATOM 372 CB LEU A 26 2.787 -0.648 3.013 1.00 73.24 C ATOM 373 CG LEU A 26 4.241 -0.768 2.553 1.00 73.45 C ATOM 374 CD1 LEU A 26 4.314 -0.870 1.038 1.00 44.15 C ATOM 375 CD2 LEU A 26 5.057 0.416 3.051 1.00 74.34 C ATOM 0 H LEU A 26 1.266 -2.942 3.635 1.00 11.53 H new ATOM 0 HA LEU A 26 3.289 -1.279 5.006 1.00 52.14 H new ATOM 0 HB2 LEU A 26 2.145 -1.050 2.230 1.00 73.24 H new ATOM 0 HB3 LEU A 26 2.545 0.410 3.112 1.00 73.24 H new ATOM 0 HG LEU A 26 4.663 -1.678 2.978 1.00 73.45 H new ATOM 0 HD11 LEU A 26 5.356 -0.955 0.729 1.00 44.15 H new ATOM 0 HD12 LEU A 26 3.764 -1.751 0.706 1.00 44.15 H new ATOM 0 HD13 LEU A 26 3.874 0.022 0.592 1.00 44.15 H new ATOM 0 HD21 LEU A 26 6.089 0.314 2.715 1.00 74.34 H new ATOM 0 HD22 LEU A 26 4.636 1.340 2.655 1.00 74.34 H new ATOM 0 HD23 LEU A 26 5.032 0.443 4.140 1.00 74.34 H new ATOM 386 N ARG A 27 0.257 -0.300 4.169 1.00 43.23 N ATOM 387 CA ARG A 27 -0.942 0.365 4.669 1.00 30.51 C ATOM 388 C ARG A 27 -2.092 0.231 3.676 1.00 33.01 C ATOM 389 O ARG A 27 -1.976 -0.461 2.665 1.00 33.11 O ATOM 390 CB ARG A 27 -0.655 1.844 4.937 1.00 61.22 C ATOM 391 CG ARG A 27 -0.041 2.108 6.302 1.00 12.41 C ATOM 392 CD ARG A 27 1.440 2.430 6.195 1.00 20.31 C ATOM 393 NE ARG A 27 2.130 2.265 7.471 1.00 24.42 N ATOM 394 CZ ARG A 27 2.054 3.142 8.466 1.00 45.21 C ATOM 395 NH1 ARG A 27 1.321 4.239 8.332 1.00 65.30 N ATOM 396 NH2 ARG A 27 2.710 2.923 9.599 1.00 71.24 N ATOM 0 H ARG A 27 0.262 -0.459 3.161 1.00 43.23 H new ATOM 0 HA ARG A 27 -1.233 -0.117 5.602 1.00 30.51 H new ATOM 0 HB2 ARG A 27 0.018 2.220 4.166 1.00 61.22 H new ATOM 0 HB3 ARG A 27 -1.584 2.407 4.851 1.00 61.22 H new ATOM 0 HG2 ARG A 27 -0.561 2.938 6.781 1.00 12.41 H new ATOM 0 HG3 ARG A 27 -0.179 1.234 6.939 1.00 12.41 H new ATOM 0 HD2 ARG A 27 1.899 1.782 5.448 1.00 20.31 H new ATOM 0 HD3 ARG A 27 1.564 3.455 5.846 1.00 20.31 H new ATOM 0 HE ARG A 27 2.702 1.431 7.606 1.00 24.42 H new ATOM 0 HH11 ARG A 27 0.814 4.411 7.464 1.00 65.30 H new ATOM 0 HH12 ARG A 27 1.264 4.911 9.097 1.00 65.30 H new ATOM 0 HH21 ARG A 27 3.274 2.080 9.707 1.00 71.24 H new ATOM 0 HH22 ARG A 27 2.650 3.598 10.362 1.00 71.24 H new ATOM 407 N GLY A 28 -3.203 0.899 3.972 1.00 12.11 N ATOM 408 CA GLY A 28 -4.358 0.841 3.096 1.00 15.51 C ATOM 409 C GLY A 28 -4.083 1.438 1.731 1.00 50.54 C ATOM 410 O GLY A 28 -3.351 0.859 0.928 1.00 35.25 O ATOM 0 H GLY A 28 -3.323 1.479 4.802 1.00 12.11 H new ATOM 0 HA2 GLY A 28 -4.669 -0.197 2.979 1.00 15.51 H new ATOM 0 HA3 GLY A 28 -5.189 1.372 3.560 1.00 15.51 H new ATOM 414 N ALA A 29 -4.672 2.600 1.465 1.00 22.52 N ATOM 415 CA ALA A 29 -4.485 3.276 0.188 1.00 2.24 C ATOM 416 C ALA A 29 -4.685 2.314 -0.978 1.00 14.13 C ATOM 417 O ALA A 29 -4.074 2.467 -2.035 1.00 45.43 O ATOM 418 CB ALA A 29 -3.102 3.908 0.122 1.00 14.04 C ATOM 0 H ALA A 29 -5.282 3.092 2.117 1.00 22.52 H new ATOM 0 HA ALA A 29 -5.236 4.062 0.109 1.00 2.24 H new ATOM 0 HB1 ALA A 29 -2.977 4.409 -0.838 1.00 14.04 H new ATOM 0 HB2 ALA A 29 -2.995 4.634 0.928 1.00 14.04 H new ATOM 0 HB3 ALA A 29 -2.343 3.133 0.229 1.00 14.04 H new ATOM 424 N CYS A 30 -5.544 1.319 -0.777 1.00 42.53 N ATOM 425 CA CYS A 30 -5.825 0.331 -1.810 1.00 74.13 C ATOM 426 C CYS A 30 -7.306 -0.038 -1.823 1.00 44.34 C ATOM 427 O CYS A 30 -8.039 0.201 -0.863 1.00 63.24 O ATOM 428 CB CYS A 30 -4.978 -0.924 -1.588 1.00 35.13 C ATOM 429 SG CYS A 30 -3.352 -0.879 -2.407 1.00 65.03 S ATOM 0 H CYS A 30 -6.057 1.177 0.093 1.00 42.53 H new ATOM 0 HA CYS A 30 -5.569 0.769 -2.775 1.00 74.13 H new ATOM 0 HB2 CYS A 30 -4.830 -1.064 -0.517 1.00 35.13 H new ATOM 0 HB3 CYS A 30 -5.531 -1.791 -1.949 1.00 35.13 H new ATOM 433 N PRO A 31 -7.758 -0.633 -2.937 1.00 2.21 N ATOM 434 CA PRO A 31 -9.155 -1.047 -3.102 1.00 71.30 C ATOM 435 C PRO A 31 -9.519 -2.226 -2.206 1.00 34.24 C ATOM 436 O PRO A 31 -8.657 -3.021 -1.830 1.00 14.54 O ATOM 437 CB PRO A 31 -9.232 -1.452 -4.578 1.00 23.24 C ATOM 438 CG PRO A 31 -7.839 -1.834 -4.940 1.00 20.45 C ATOM 439 CD PRO A 31 -6.940 -0.948 -4.120 1.00 40.02 C ATOM 0 HA PRO A 31 -9.851 -0.255 -2.826 1.00 71.30 H new ATOM 0 HB2 PRO A 31 -9.921 -2.284 -4.725 1.00 23.24 H new ATOM 0 HB3 PRO A 31 -9.590 -0.629 -5.196 1.00 23.24 H new ATOM 0 HG2 PRO A 31 -7.654 -2.886 -4.723 1.00 20.45 H new ATOM 0 HG3 PRO A 31 -7.660 -1.692 -6.006 1.00 20.45 H new ATOM 0 HD2 PRO A 31 -6.016 -1.457 -3.846 1.00 40.02 H new ATOM 0 HD3 PRO A 31 -6.658 -0.047 -4.665 1.00 40.02 H new ATOM 444 N ARG A 32 -10.799 -2.333 -1.869 1.00 11.55 N ATOM 445 CA ARG A 32 -11.277 -3.416 -1.016 1.00 43.51 C ATOM 446 C ARG A 32 -10.781 -4.766 -1.522 1.00 63.53 C ATOM 447 O ARG A 32 -10.639 -4.975 -2.727 1.00 52.51 O ATOM 448 CB ARG A 32 -12.806 -3.410 -0.958 1.00 74.32 C ATOM 449 CG ARG A 32 -13.467 -3.571 -2.318 1.00 70.12 C ATOM 450 CD ARG A 32 -13.989 -2.244 -2.845 1.00 64.23 C ATOM 451 NE ARG A 32 -15.033 -2.425 -3.849 1.00 61.31 N ATOM 452 CZ ARG A 32 -15.446 -1.461 -4.662 1.00 71.02 C ATOM 453 NH1 ARG A 32 -14.905 -0.252 -4.593 1.00 31.12 N ATOM 454 NH2 ARG A 32 -16.403 -1.704 -5.550 1.00 44.14 N ATOM 0 H ARG A 32 -11.525 -1.684 -2.173 1.00 11.55 H new ATOM 0 HA ARG A 32 -10.882 -3.257 -0.013 1.00 43.51 H new ATOM 0 HB2 ARG A 32 -13.140 -4.215 -0.303 1.00 74.32 H new ATOM 0 HB3 ARG A 32 -13.141 -2.475 -0.509 1.00 74.32 H new ATOM 0 HG2 ARG A 32 -12.750 -3.988 -3.025 1.00 70.12 H new ATOM 0 HG3 ARG A 32 -14.289 -4.282 -2.242 1.00 70.12 H new ATOM 0 HD2 ARG A 32 -14.382 -1.654 -2.016 1.00 64.23 H new ATOM 0 HD3 ARG A 32 -13.165 -1.677 -3.278 1.00 64.23 H new ATOM 0 HE ARG A 32 -15.469 -3.343 -3.930 1.00 61.31 H new ATOM 0 HH11 ARG A 32 -14.169 -0.061 -3.913 1.00 31.12 H new ATOM 0 HH12 ARG A 32 -15.225 0.486 -5.220 1.00 31.12 H new ATOM 0 HH21 ARG A 32 -16.821 -2.632 -5.608 1.00 44.14 H new ATOM 0 HH22 ARG A 32 -16.720 -0.962 -6.174 1.00 44.14 H new ATOM 465 N GLY A 33 -10.518 -5.681 -0.594 1.00 71.13 N ATOM 466 CA GLY A 33 -10.040 -6.999 -0.967 1.00 32.24 C ATOM 467 C GLY A 33 -8.545 -7.024 -1.218 1.00 34.42 C ATOM 468 O GLY A 33 -7.971 -8.080 -1.481 1.00 74.44 O ATOM 0 H GLY A 33 -10.627 -5.533 0.409 1.00 71.13 H new ATOM 0 HA2 GLY A 33 -10.284 -7.708 -0.176 1.00 32.24 H new ATOM 0 HA3 GLY A 33 -10.562 -7.331 -1.865 1.00 32.24 H new ATOM 472 N SER A 34 -7.913 -5.857 -1.137 1.00 0.52 N ATOM 473 CA SER A 34 -6.477 -5.749 -1.363 1.00 11.33 C ATOM 474 C SER A 34 -5.851 -4.739 -0.404 1.00 72.10 C ATOM 475 O SER A 34 -6.536 -3.872 0.136 1.00 54.12 O ATOM 476 CB SER A 34 -6.197 -5.336 -2.810 1.00 10.01 C ATOM 477 OG SER A 34 -6.574 -6.359 -3.713 1.00 61.53 O ATOM 0 H SER A 34 -8.373 -4.974 -0.917 1.00 0.52 H new ATOM 0 HA SER A 34 -6.030 -6.726 -1.178 1.00 11.33 H new ATOM 0 HB2 SER A 34 -6.743 -4.422 -3.043 1.00 10.01 H new ATOM 0 HB3 SER A 34 -5.137 -5.113 -2.929 1.00 10.01 H new ATOM 0 HG SER A 34 -6.387 -6.071 -4.631 1.00 61.53 H new ATOM 482 N ARG A 35 -4.543 -4.862 -0.197 1.00 40.21 N ATOM 483 CA ARG A 35 -3.823 -3.963 0.696 1.00 1.24 C ATOM 484 C ARG A 35 -2.424 -3.672 0.163 1.00 2.13 C ATOM 485 O ARG A 35 -1.784 -4.537 -0.436 1.00 74.34 O ATOM 486 CB ARG A 35 -3.732 -4.570 2.098 1.00 42.24 C ATOM 487 CG ARG A 35 -2.646 -5.624 2.235 1.00 54.31 C ATOM 488 CD ARG A 35 -3.123 -6.810 3.059 1.00 21.31 C ATOM 489 NE ARG A 35 -3.780 -6.390 4.295 1.00 64.51 N ATOM 490 CZ ARG A 35 -3.121 -6.036 5.392 1.00 53.20 C ATOM 491 NH1 ARG A 35 -1.796 -6.052 5.409 1.00 52.22 N ATOM 492 NH2 ARG A 35 -3.790 -5.665 6.478 1.00 71.22 N ATOM 0 H ARG A 35 -3.961 -5.576 -0.636 1.00 40.21 H new ATOM 0 HA ARG A 35 -4.374 -3.024 0.749 1.00 1.24 H new ATOM 0 HB2 ARG A 35 -3.546 -3.773 2.818 1.00 42.24 H new ATOM 0 HB3 ARG A 35 -4.693 -5.015 2.355 1.00 42.24 H new ATOM 0 HG2 ARG A 35 -2.342 -5.966 1.246 1.00 54.31 H new ATOM 0 HG3 ARG A 35 -1.767 -5.183 2.704 1.00 54.31 H new ATOM 0 HD2 ARG A 35 -3.815 -7.408 2.466 1.00 21.31 H new ATOM 0 HD3 ARG A 35 -2.274 -7.449 3.299 1.00 21.31 H new ATOM 0 HE ARG A 35 -4.800 -6.368 4.316 1.00 64.51 H new ATOM 0 HH11 ARG A 35 -1.279 -6.337 4.577 1.00 52.22 H new ATOM 0 HH12 ARG A 35 -1.293 -5.779 6.254 1.00 52.22 H new ATOM 0 HH21 ARG A 35 -4.810 -5.652 6.469 1.00 71.22 H new ATOM 0 HH22 ARG A 35 -3.284 -5.393 7.321 1.00 71.22 H new ATOM 503 N CYS A 36 -1.954 -2.450 0.385 1.00 24.23 N ATOM 504 CA CYS A 36 -0.631 -2.044 -0.072 1.00 42.45 C ATOM 505 C CYS A 36 0.450 -2.930 0.537 1.00 62.43 C ATOM 506 O CYS A 36 0.767 -2.818 1.721 1.00 10.13 O ATOM 507 CB CYS A 36 -0.371 -0.580 0.291 1.00 71.31 C ATOM 508 SG CYS A 36 0.854 0.244 -0.777 1.00 12.14 S ATOM 0 H CYS A 36 -2.470 -1.723 0.879 1.00 24.23 H new ATOM 0 HA CYS A 36 -0.598 -2.154 -1.156 1.00 42.45 H new ATOM 0 HB2 CYS A 36 -1.311 -0.031 0.238 1.00 71.31 H new ATOM 0 HB3 CYS A 36 -0.029 -0.528 1.325 1.00 71.31 H new ATOM 512 N CYS A 37 1.017 -3.810 -0.283 1.00 12.35 N ATOM 513 CA CYS A 37 2.064 -4.717 0.173 1.00 52.45 C ATOM 514 C CYS A 37 3.425 -4.291 -0.370 1.00 11.10 C ATOM 515 O CYS A 37 3.554 -3.933 -1.539 1.00 40.22 O ATOM 516 CB CYS A 37 1.753 -6.149 -0.266 1.00 34.01 C ATOM 517 SG CYS A 37 3.131 -6.982 -1.118 1.00 12.11 S ATOM 0 H CYS A 37 0.769 -3.914 -1.267 1.00 12.35 H new ATOM 0 HA CYS A 37 2.097 -4.677 1.262 1.00 52.45 H new ATOM 0 HB2 CYS A 37 1.475 -6.734 0.611 1.00 34.01 H new ATOM 0 HB3 CYS A 37 0.887 -6.135 -0.927 1.00 34.01 H new ATOM 521 N MET A 38 4.438 -4.337 0.489 1.00 23.32 N ATOM 522 CA MET A 38 5.791 -3.957 0.097 1.00 23.04 C ATOM 523 C MET A 38 6.404 -5.009 -0.823 1.00 2.33 C ATOM 524 O MET A 38 6.372 -6.207 -0.543 1.00 53.44 O ATOM 525 CB MET A 38 6.670 -3.769 1.334 1.00 74.33 C ATOM 526 CG MET A 38 7.336 -2.404 1.404 1.00 55.51 C ATOM 527 SD MET A 38 9.022 -2.420 0.769 1.00 65.22 S ATOM 528 CE MET A 38 9.960 -2.336 2.293 1.00 14.21 C ATOM 0 H MET A 38 4.348 -4.633 1.461 1.00 23.32 H new ATOM 0 HA MET A 38 5.735 -3.013 -0.445 1.00 23.04 H new ATOM 0 HB2 MET A 38 6.062 -3.914 2.227 1.00 74.33 H new ATOM 0 HB3 MET A 38 7.440 -4.541 1.344 1.00 74.33 H new ATOM 0 HG2 MET A 38 6.745 -1.686 0.835 1.00 55.51 H new ATOM 0 HG3 MET A 38 7.345 -2.061 2.439 1.00 55.51 H new ATOM 0 HE1 MET A 38 11.026 -2.338 2.065 1.00 14.21 H new ATOM 0 HE2 MET A 38 9.705 -1.421 2.827 1.00 14.21 H new ATOM 0 HE3 MET A 38 9.721 -3.198 2.915 1.00 14.21 H new ATOM 536 N PRO A 39 6.976 -4.552 -1.947 1.00 24.13 N ATOM 537 CA PRO A 39 7.609 -5.437 -2.930 1.00 50.51 C ATOM 538 C PRO A 39 8.900 -6.055 -2.406 1.00 72.23 C ATOM 539 O PRO A 39 9.381 -5.699 -1.331 1.00 22.14 O ATOM 540 CB PRO A 39 7.901 -4.506 -4.109 1.00 2.21 C ATOM 541 CG PRO A 39 8.009 -3.148 -3.502 1.00 33.42 C ATOM 542 CD PRO A 39 7.051 -3.136 -2.343 1.00 70.30 C ATOM 0 HA PRO A 39 6.972 -6.284 -3.186 1.00 50.51 H new ATOM 0 HB2 PRO A 39 8.824 -4.787 -4.616 1.00 2.21 H new ATOM 0 HB3 PRO A 39 7.104 -4.546 -4.852 1.00 2.21 H new ATOM 0 HG2 PRO A 39 9.028 -2.949 -3.169 1.00 33.42 H new ATOM 0 HG3 PRO A 39 7.754 -2.375 -4.227 1.00 33.42 H new ATOM 0 HD2 PRO A 39 7.414 -2.510 -1.528 1.00 70.30 H new ATOM 0 HD3 PRO A 39 6.075 -2.748 -2.633 1.00 70.30 H new ATOM 547 N THR A 40 9.459 -6.986 -3.175 1.00 2.12 N ATOM 548 CA THR A 40 10.695 -7.655 -2.788 1.00 24.11 C ATOM 549 C THR A 40 11.915 -6.853 -3.226 1.00 63.32 C ATOM 550 O THR A 40 12.651 -7.263 -4.122 1.00 72.21 O ATOM 551 CB THR A 40 10.781 -9.069 -3.394 1.00 13.34 C ATOM 552 OG1 THR A 40 9.488 -9.684 -3.386 1.00 60.31 O ATOM 553 CG2 THR A 40 11.764 -9.932 -2.616 1.00 5.32 C ATOM 0 H THR A 40 9.075 -7.293 -4.069 1.00 2.12 H new ATOM 0 HA THR A 40 10.685 -7.732 -1.701 1.00 24.11 H new ATOM 0 HB THR A 40 11.134 -8.980 -4.421 1.00 13.34 H new ATOM 0 HG1 THR A 40 9.550 -10.582 -3.774 1.00 60.31 H new ATOM 0 HG21 THR A 40 11.808 -10.926 -3.062 1.00 5.32 H new ATOM 0 HG22 THR A 40 12.753 -9.476 -2.648 1.00 5.32 H new ATOM 0 HG23 THR A 40 11.436 -10.014 -1.580 1.00 5.32 H new ATOM 561 N VAL A 41 12.123 -5.705 -2.587 1.00 41.03 N ATOM 562 CA VAL A 41 13.256 -4.846 -2.909 1.00 55.43 C ATOM 563 C VAL A 41 14.097 -4.557 -1.672 1.00 33.12 C ATOM 564 O VAL A 41 13.770 -4.999 -0.570 1.00 43.13 O ATOM 565 CB VAL A 41 12.790 -3.510 -3.523 1.00 32.13 C ATOM 566 CG1 VAL A 41 12.034 -3.754 -4.820 1.00 23.14 C ATOM 567 CG2 VAL A 41 11.933 -2.740 -2.532 1.00 12.32 C ATOM 0 H VAL A 41 11.522 -5.349 -1.844 1.00 41.03 H new ATOM 0 HA VAL A 41 13.862 -5.383 -3.639 1.00 55.43 H new ATOM 0 HB VAL A 41 13.669 -2.908 -3.752 1.00 32.13 H new ATOM 0 HG11 VAL A 41 11.713 -2.800 -5.239 1.00 23.14 H new ATOM 0 HG12 VAL A 41 12.686 -4.262 -5.531 1.00 23.14 H new ATOM 0 HG13 VAL A 41 11.161 -4.375 -4.621 1.00 23.14 H new ATOM 0 HG21 VAL A 41 11.613 -1.800 -2.981 1.00 12.32 H new ATOM 0 HG22 VAL A 41 11.057 -3.334 -2.270 1.00 12.32 H new ATOM 0 HG23 VAL A 41 12.513 -2.533 -1.633 1.00 12.32 H new ATOM 577 N ALA A 42 15.183 -3.814 -1.860 1.00 62.31 N ATOM 578 CA ALA A 42 16.070 -3.465 -0.758 1.00 71.01 C ATOM 579 C ALA A 42 16.454 -1.991 -0.810 1.00 63.33 C ATOM 580 O ALA A 42 17.636 -1.647 -0.798 1.00 31.23 O ATOM 581 CB ALA A 42 17.315 -4.338 -0.786 1.00 72.43 C ATOM 0 H ALA A 42 15.469 -3.442 -2.766 1.00 62.31 H new ATOM 0 HA ALA A 42 15.537 -3.642 0.176 1.00 71.01 H new ATOM 0 HB1 ALA A 42 17.969 -4.066 0.043 1.00 72.43 H new ATOM 0 HB2 ALA A 42 17.027 -5.385 -0.693 1.00 72.43 H new ATOM 0 HB3 ALA A 42 17.843 -4.189 -1.728 1.00 72.43 H new ATOM 587 N ALA A 43 15.450 -1.123 -0.866 1.00 51.24 N ATOM 588 CA ALA A 43 15.683 0.316 -0.919 1.00 31.14 C ATOM 589 C ALA A 43 16.483 0.696 -2.159 1.00 45.11 C ATOM 590 O ALA A 43 17.687 0.947 -2.081 1.00 63.14 O ATOM 591 CB ALA A 43 16.403 0.779 0.339 1.00 13.23 C ATOM 0 H ALA A 43 14.466 -1.391 -0.876 1.00 51.24 H new ATOM 0 HA ALA A 43 14.716 0.815 -0.976 1.00 31.14 H new ATOM 0 HB1 ALA A 43 16.571 1.855 0.287 1.00 13.23 H new ATOM 0 HB2 ALA A 43 15.793 0.549 1.213 1.00 13.23 H new ATOM 0 HB3 ALA A 43 17.361 0.266 0.420 1.00 13.23 H new ATOM 597 N HIS A 44 15.809 0.740 -3.303 1.00 72.22 N ATOM 598 CA HIS A 44 16.459 1.090 -4.561 1.00 14.04 C ATOM 599 C HIS A 44 17.698 0.231 -4.791 1.00 5.15 C ATOM 600 O HIS A 44 17.656 -0.990 -4.636 1.00 22.23 O ATOM 601 CB HIS A 44 16.842 2.571 -4.565 1.00 40.43 C ATOM 602 CG HIS A 44 16.873 3.177 -5.935 1.00 23.42 C ATOM 603 ND1 HIS A 44 15.894 4.025 -6.404 1.00 61.02 N ATOM 604 CD2 HIS A 44 17.776 3.055 -6.937 1.00 72.40 C ATOM 605 CE1 HIS A 44 16.191 4.398 -7.637 1.00 24.43 C ATOM 606 NE2 HIS A 44 17.329 3.823 -7.983 1.00 53.13 N ATOM 0 H HIS A 44 14.813 0.538 -3.385 1.00 72.22 H new ATOM 0 HA HIS A 44 15.754 0.902 -5.371 1.00 14.04 H new ATOM 0 HB2 HIS A 44 16.133 3.123 -3.948 1.00 40.43 H new ATOM 0 HB3 HIS A 44 17.823 2.686 -4.103 1.00 40.43 H new ATOM 0 HD2 HIS A 44 18.679 2.464 -6.917 1.00 72.40 H new ATOM 0 HE1 HIS A 44 15.603 5.060 -8.256 1.00 24.43 H new ATOM 0 HE2 HIS A 44 17.799 3.932 -8.882 1.00 53.13 H new TER 613 HIS A 44