USER MOD reduce.3.24.130724 H: found=0, std=0, add=403, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 403 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 11 TYR OH : rot 180:sc= -0.707 USER MOD Set 1.2: A 21 GLN : amide:sc= -0.198 K(o=-0.91,f=-2.9!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -108:sc= -0.414 (180deg=-3.15!) USER MOD Single : A 17 GLN : amide:sc=-0.00124 X(o=-0.0012,f=-0.024) USER MOD Single : A 20 ASN : amide:sc= 0.183 K(o=0.18,f=-6.3!) USER MOD Single : A 23 ASN : amide:sc= -1.37 K(o=-1.4,f=-4.1!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -128:sc= -0.0725 (180deg=-2.48!) USER MOD Single : A 30 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.146) USER MOD Single : A 31 HIS : no HD1:sc= -0.0161 X(o=-0.016,f=-0.088) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.405 K(o=-0.4,f=-1.3) USER MOD Single : A 46 GLN : amide:sc= -0.805 K(o=-0.81,f=-1.9) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -17.812 5.633 3.355 1.00 42.21 N ATOM 2 CA ASP A 2 -16.689 5.372 2.463 1.00 52.20 C ATOM 3 C ASP A 2 -15.364 5.472 3.212 1.00 35.23 C ATOM 4 O ASP A 2 -15.313 5.961 4.341 1.00 11.12 O ATOM 5 CB ASP A 2 -16.702 6.355 1.291 1.00 64.35 C ATOM 6 CG ASP A 2 -16.155 5.743 0.016 1.00 2.20 C ATOM 7 OD1 ASP A 2 -16.302 4.516 -0.163 1.00 32.21 O ATOM 8 OD2 ASP A 2 -15.579 6.490 -0.803 1.00 13.11 O ATOM 0 HA ASP A 2 -16.792 4.357 2.078 1.00 52.20 H new ATOM 0 HB2 ASP A 2 -17.723 6.696 1.118 1.00 64.35 H new ATOM 0 HB3 ASP A 2 -16.112 7.234 1.551 1.00 64.35 H new ATOM 13 N CYS A 3 -14.294 5.005 2.578 1.00 53.00 N ATOM 14 CA CYS A 3 -12.969 5.040 3.185 1.00 50.14 C ATOM 15 C CYS A 3 -12.003 5.860 2.335 1.00 41.43 C ATOM 16 O CYS A 3 -12.337 6.282 1.227 1.00 31.04 O ATOM 17 CB CYS A 3 -12.430 3.619 3.363 1.00 45.42 C ATOM 18 SG CYS A 3 -13.659 2.429 3.987 1.00 21.11 S ATOM 0 H CYS A 3 -14.319 4.598 1.643 1.00 53.00 H new ATOM 0 HA CYS A 3 -13.056 5.514 4.163 1.00 50.14 H new ATOM 0 HB2 CYS A 3 -12.050 3.264 2.405 1.00 45.42 H new ATOM 0 HB3 CYS A 3 -11.585 3.646 4.051 1.00 45.42 H new ATOM 23 N LYS A 4 -10.804 6.084 2.862 1.00 64.33 N ATOM 24 CA LYS A 4 -9.787 6.852 2.152 1.00 15.34 C ATOM 25 C LYS A 4 -8.590 5.975 1.800 1.00 23.04 C ATOM 26 O LYS A 4 -8.010 5.323 2.668 1.00 21.41 O ATOM 27 CB LYS A 4 -9.331 8.039 3.003 1.00 41.43 C ATOM 28 CG LYS A 4 -7.978 8.596 2.593 1.00 15.43 C ATOM 29 CD LYS A 4 -7.933 10.109 2.732 1.00 13.34 C ATOM 30 CE LYS A 4 -8.620 10.797 1.562 1.00 62.11 C ATOM 31 NZ LYS A 4 -7.721 10.911 0.380 1.00 54.21 N ATOM 0 H LYS A 4 -10.512 5.745 3.779 1.00 64.33 H new ATOM 0 HA LYS A 4 -10.227 7.223 1.226 1.00 15.34 H new ATOM 0 HB2 LYS A 4 -10.076 8.831 2.936 1.00 41.43 H new ATOM 0 HB3 LYS A 4 -9.287 7.731 4.048 1.00 41.43 H new ATOM 0 HG2 LYS A 4 -7.198 8.150 3.209 1.00 15.43 H new ATOM 0 HG3 LYS A 4 -7.767 8.318 1.560 1.00 15.43 H new ATOM 0 HD2 LYS A 4 -8.416 10.404 3.664 1.00 13.34 H new ATOM 0 HD3 LYS A 4 -6.896 10.439 2.792 1.00 13.34 H new ATOM 0 HE2 LYS A 4 -9.514 10.238 1.286 1.00 62.11 H new ATOM 0 HE3 LYS A 4 -8.947 11.791 1.867 1.00 62.11 H new ATOM 0 HZ1 LYS A 4 -8.226 11.385 -0.396 1.00 54.21 H new ATOM 0 HZ2 LYS A 4 -6.880 11.466 0.636 1.00 54.21 H new ATOM 0 HZ3 LYS A 4 -7.429 9.961 0.073 1.00 54.21 H new ATOM 45 N ARG A 5 -8.225 5.966 0.523 1.00 64.12 N ATOM 46 CA ARG A 5 -7.096 5.170 0.057 1.00 61.22 C ATOM 47 C ARG A 5 -6.176 5.999 -0.835 1.00 53.34 C ATOM 48 O ARG A 5 -6.601 6.987 -1.436 1.00 22.23 O ATOM 49 CB ARG A 5 -7.592 3.941 -0.708 1.00 33.31 C ATOM 50 CG ARG A 5 -8.537 4.275 -1.851 1.00 23.43 C ATOM 51 CD ARG A 5 -7.786 4.452 -3.160 1.00 52.22 C ATOM 52 NE ARG A 5 -7.089 3.234 -3.562 1.00 74.51 N ATOM 53 CZ ARG A 5 -7.710 2.138 -3.986 1.00 61.23 C ATOM 54 NH1 ARG A 5 -9.033 2.110 -4.065 1.00 1.35 N ATOM 55 NH2 ARG A 5 -7.007 1.068 -4.334 1.00 24.33 N ATOM 0 H ARG A 5 -8.694 6.501 -0.208 1.00 64.12 H new ATOM 0 HA ARG A 5 -6.530 4.844 0.930 1.00 61.22 H new ATOM 0 HB2 ARG A 5 -6.733 3.399 -1.104 1.00 33.31 H new ATOM 0 HB3 ARG A 5 -8.098 3.271 -0.013 1.00 33.31 H new ATOM 0 HG2 ARG A 5 -9.275 3.480 -1.958 1.00 23.43 H new ATOM 0 HG3 ARG A 5 -9.084 5.189 -1.617 1.00 23.43 H new ATOM 0 HD2 ARG A 5 -8.486 4.744 -3.943 1.00 52.22 H new ATOM 0 HD3 ARG A 5 -7.066 5.264 -3.058 1.00 52.22 H new ATOM 0 HE ARG A 5 -6.070 3.223 -3.515 1.00 74.51 H new ATOM 0 HH11 ARG A 5 -9.577 2.931 -3.800 1.00 1.35 H new ATOM 0 HH12 ARG A 5 -9.507 1.267 -4.391 1.00 1.35 H new ATOM 0 HH21 ARG A 5 -5.989 1.086 -4.276 1.00 24.33 H new ATOM 0 HH22 ARG A 5 -7.485 0.228 -4.659 1.00 24.33 H new ATOM 69 N LYS A 6 -4.914 5.592 -0.918 1.00 32.25 N ATOM 70 CA LYS A 6 -3.934 6.295 -1.736 1.00 15.42 C ATOM 71 C LYS A 6 -2.721 5.413 -2.010 1.00 73.21 C ATOM 72 O LYS A 6 -2.274 4.666 -1.139 1.00 44.14 O ATOM 73 CB LYS A 6 -3.493 7.586 -1.042 1.00 40.53 C ATOM 74 CG LYS A 6 -2.375 8.315 -1.768 1.00 40.23 C ATOM 75 CD LYS A 6 -2.303 9.776 -1.357 1.00 31.22 C ATOM 76 CE LYS A 6 -3.274 10.629 -2.158 1.00 40.20 C ATOM 77 NZ LYS A 6 -2.688 11.068 -3.455 1.00 4.10 N ATOM 0 H LYS A 6 -4.546 4.777 -0.427 1.00 32.25 H new ATOM 0 HA LYS A 6 -4.403 6.543 -2.688 1.00 15.42 H new ATOM 0 HB2 LYS A 6 -4.351 8.252 -0.952 1.00 40.53 H new ATOM 0 HB3 LYS A 6 -3.165 7.351 -0.030 1.00 40.53 H new ATOM 0 HG2 LYS A 6 -1.423 7.829 -1.554 1.00 40.23 H new ATOM 0 HG3 LYS A 6 -2.533 8.246 -2.844 1.00 40.23 H new ATOM 0 HD2 LYS A 6 -2.528 9.868 -0.294 1.00 31.22 H new ATOM 0 HD3 LYS A 6 -1.288 10.146 -1.501 1.00 31.22 H new ATOM 0 HE2 LYS A 6 -4.186 10.062 -2.345 1.00 40.20 H new ATOM 0 HE3 LYS A 6 -3.557 11.504 -1.573 1.00 40.20 H new ATOM 0 HZ1 LYS A 6 -3.381 11.647 -3.971 1.00 4.10 H new ATOM 0 HZ2 LYS A 6 -1.832 11.630 -3.276 1.00 4.10 H new ATOM 0 HZ3 LYS A 6 -2.442 10.234 -4.025 1.00 4.10 H new ATOM 91 N VAL A 7 -2.191 5.505 -3.226 1.00 22.13 N ATOM 92 CA VAL A 7 -1.028 4.716 -3.615 1.00 4.22 C ATOM 93 C VAL A 7 0.267 5.466 -3.320 1.00 40.52 C ATOM 94 O VAL A 7 0.362 6.673 -3.542 1.00 53.45 O ATOM 95 CB VAL A 7 -1.069 4.354 -5.111 1.00 71.11 C ATOM 96 CG1 VAL A 7 -1.195 5.609 -5.961 1.00 74.31 C ATOM 97 CG2 VAL A 7 0.167 3.558 -5.500 1.00 31.41 C ATOM 0 H VAL A 7 -2.549 6.118 -3.958 1.00 22.13 H new ATOM 0 HA VAL A 7 -1.057 3.799 -3.027 1.00 4.22 H new ATOM 0 HB VAL A 7 -1.946 3.732 -5.293 1.00 71.11 H new ATOM 0 HG11 VAL A 7 -1.222 5.333 -7.015 1.00 74.31 H new ATOM 0 HG12 VAL A 7 -2.113 6.135 -5.699 1.00 74.31 H new ATOM 0 HG13 VAL A 7 -0.340 6.260 -5.778 1.00 74.31 H new ATOM 0 HG21 VAL A 7 0.122 3.311 -6.561 1.00 31.41 H new ATOM 0 HG22 VAL A 7 1.059 4.153 -5.304 1.00 31.41 H new ATOM 0 HG23 VAL A 7 0.207 2.639 -4.915 1.00 31.41 H new ATOM 107 N TYR A 8 1.262 4.743 -2.820 1.00 60.50 N ATOM 108 CA TYR A 8 2.552 5.339 -2.493 1.00 14.35 C ATOM 109 C TYR A 8 3.648 4.804 -3.410 1.00 1.22 C ATOM 110 O TYR A 8 4.347 3.851 -3.068 1.00 2.31 O ATOM 111 CB TYR A 8 2.912 5.060 -1.033 1.00 71.21 C ATOM 112 CG TYR A 8 3.696 6.174 -0.378 1.00 11.11 C ATOM 113 CD1 TYR A 8 3.226 7.481 -0.392 1.00 50.54 C ATOM 114 CD2 TYR A 8 4.907 5.920 0.254 1.00 11.31 C ATOM 115 CE1 TYR A 8 3.939 8.504 0.204 1.00 41.42 C ATOM 116 CE2 TYR A 8 5.626 6.937 0.854 1.00 31.52 C ATOM 117 CZ TYR A 8 5.138 8.226 0.826 1.00 1.32 C ATOM 118 OH TYR A 8 5.852 9.241 1.422 1.00 61.34 O ATOM 0 H TYR A 8 1.200 3.742 -2.632 1.00 60.50 H new ATOM 0 HA TYR A 8 2.473 6.416 -2.641 1.00 14.35 H new ATOM 0 HB2 TYR A 8 1.995 4.891 -0.468 1.00 71.21 H new ATOM 0 HB3 TYR A 8 3.493 4.139 -0.981 1.00 71.21 H new ATOM 0 HD1 TYR A 8 2.287 7.702 -0.877 1.00 50.54 H new ATOM 0 HD2 TYR A 8 5.293 4.912 0.277 1.00 11.31 H new ATOM 0 HE1 TYR A 8 3.560 9.515 0.183 1.00 41.42 H new ATOM 0 HE2 TYR A 8 6.565 6.723 1.342 1.00 31.52 H new ATOM 0 HH TYR A 8 6.672 8.877 1.815 1.00 61.34 H new ATOM 128 N GLU A 9 3.790 5.427 -4.576 1.00 30.13 N ATOM 129 CA GLU A 9 4.801 5.013 -5.543 1.00 51.14 C ATOM 130 C GLU A 9 6.202 5.140 -4.953 1.00 70.01 C ATOM 131 O GLU A 9 7.149 4.522 -5.437 1.00 61.35 O ATOM 132 CB GLU A 9 4.694 5.854 -6.817 1.00 75.02 C ATOM 133 CG GLU A 9 4.975 7.331 -6.597 1.00 22.14 C ATOM 134 CD GLU A 9 4.268 8.216 -7.605 1.00 45.23 C ATOM 135 OE1 GLU A 9 3.038 8.070 -7.761 1.00 40.15 O ATOM 136 OE2 GLU A 9 4.945 9.053 -8.237 1.00 44.41 O ATOM 0 H GLU A 9 3.219 6.218 -4.874 1.00 30.13 H new ATOM 0 HA GLU A 9 4.623 3.967 -5.791 1.00 51.14 H new ATOM 0 HB2 GLU A 9 5.393 5.466 -7.558 1.00 75.02 H new ATOM 0 HB3 GLU A 9 3.693 5.741 -7.234 1.00 75.02 H new ATOM 0 HG2 GLU A 9 4.662 7.611 -5.591 1.00 22.14 H new ATOM 0 HG3 GLU A 9 6.049 7.505 -6.657 1.00 22.14 H new ATOM 143 N ASN A 10 6.325 5.948 -3.905 1.00 64.01 N ATOM 144 CA ASN A 10 7.611 6.158 -3.249 1.00 61.21 C ATOM 145 C ASN A 10 8.188 4.837 -2.747 1.00 42.44 C ATOM 146 O ASN A 10 9.406 4.668 -2.674 1.00 73.01 O ATOM 147 CB ASN A 10 7.459 7.135 -2.082 1.00 30.01 C ATOM 148 CG ASN A 10 8.733 7.909 -1.805 1.00 24.13 C ATOM 149 OD1 ASN A 10 9.530 7.527 -0.948 1.00 23.45 O ATOM 150 ND2 ASN A 10 8.932 9.002 -2.532 1.00 51.21 N ATOM 0 H ASN A 10 5.551 6.468 -3.492 1.00 64.01 H new ATOM 0 HA ASN A 10 8.299 6.581 -3.981 1.00 61.21 H new ATOM 0 HB2 ASN A 10 6.652 7.835 -2.301 1.00 30.01 H new ATOM 0 HB3 ASN A 10 7.170 6.585 -1.187 1.00 30.01 H new ATOM 0 HD21 ASN A 10 9.773 9.562 -2.391 1.00 51.21 H new ATOM 0 HD22 ASN A 10 8.244 9.281 -3.232 1.00 51.21 H new ATOM 157 N TYR A 11 7.306 3.904 -2.406 1.00 43.42 N ATOM 158 CA TYR A 11 7.728 2.599 -1.911 1.00 14.41 C ATOM 159 C TYR A 11 8.248 1.727 -3.048 1.00 62.01 C ATOM 160 O TYR A 11 7.730 1.743 -4.164 1.00 72.45 O ATOM 161 CB TYR A 11 6.565 1.898 -1.206 1.00 72.22 C ATOM 162 CG TYR A 11 6.915 1.376 0.168 1.00 2.11 C ATOM 163 CD1 TYR A 11 7.470 2.211 1.130 1.00 14.54 C ATOM 164 CD2 TYR A 11 6.690 0.047 0.506 1.00 5.01 C ATOM 165 CE1 TYR A 11 7.792 1.738 2.387 1.00 3.13 C ATOM 166 CE2 TYR A 11 7.009 -0.435 1.761 1.00 15.31 C ATOM 167 CZ TYR A 11 7.560 0.414 2.697 1.00 13.54 C ATOM 168 OH TYR A 11 7.878 -0.061 3.950 1.00 43.42 O ATOM 0 H TYR A 11 6.295 4.027 -2.463 1.00 43.42 H new ATOM 0 HA TYR A 11 8.537 2.754 -1.197 1.00 14.41 H new ATOM 0 HB2 TYR A 11 5.731 2.595 -1.119 1.00 72.22 H new ATOM 0 HB3 TYR A 11 6.224 1.068 -1.825 1.00 72.22 H new ATOM 0 HD1 TYR A 11 7.653 3.248 0.891 1.00 14.54 H new ATOM 0 HD2 TYR A 11 6.258 -0.621 -0.225 1.00 5.01 H new ATOM 0 HE1 TYR A 11 8.223 2.401 3.123 1.00 3.13 H new ATOM 0 HE2 TYR A 11 6.828 -1.471 2.007 1.00 15.31 H new ATOM 0 HH TYR A 11 7.651 -1.013 4.006 1.00 43.42 H new ATOM 178 N PRO A 12 9.300 0.945 -2.760 1.00 15.44 N ATOM 179 CA PRO A 12 9.915 0.049 -3.744 1.00 13.24 C ATOM 180 C PRO A 12 9.012 -1.128 -4.099 1.00 25.13 C ATOM 181 O PRO A 12 8.325 -1.677 -3.239 1.00 32.44 O ATOM 182 CB PRO A 12 11.180 -0.442 -3.035 1.00 54.41 C ATOM 183 CG PRO A 12 10.872 -0.319 -1.582 1.00 74.23 C ATOM 184 CD PRO A 12 9.969 0.876 -1.449 1.00 75.55 C ATOM 0 HA PRO A 12 10.109 0.554 -4.690 1.00 13.24 H new ATOM 0 HB2 PRO A 12 11.410 -1.473 -3.305 1.00 54.41 H new ATOM 0 HB3 PRO A 12 12.046 0.160 -3.308 1.00 54.41 H new ATOM 0 HG2 PRO A 12 10.385 -1.220 -1.209 1.00 74.23 H new ATOM 0 HG3 PRO A 12 11.784 -0.186 -1.000 1.00 74.23 H new ATOM 0 HD2 PRO A 12 9.252 0.750 -0.638 1.00 75.55 H new ATOM 0 HD3 PRO A 12 10.533 1.784 -1.237 1.00 75.55 H new ATOM 192 N VAL A 13 9.020 -1.510 -5.372 1.00 44.13 N ATOM 193 CA VAL A 13 8.204 -2.624 -5.841 1.00 1.40 C ATOM 194 C VAL A 13 8.702 -3.948 -5.273 1.00 32.14 C ATOM 195 O VAL A 13 7.996 -4.956 -5.308 1.00 55.45 O ATOM 196 CB VAL A 13 8.199 -2.706 -7.379 1.00 61.42 C ATOM 197 CG1 VAL A 13 7.200 -3.750 -7.854 1.00 75.05 C ATOM 198 CG2 VAL A 13 7.890 -1.346 -7.985 1.00 22.24 C ATOM 0 H VAL A 13 9.582 -1.065 -6.097 1.00 44.13 H new ATOM 0 HA VAL A 13 7.188 -2.442 -5.491 1.00 1.40 H new ATOM 0 HB VAL A 13 9.192 -3.009 -7.712 1.00 61.42 H new ATOM 0 HG11 VAL A 13 7.210 -3.794 -8.943 1.00 75.05 H new ATOM 0 HG12 VAL A 13 7.472 -4.725 -7.449 1.00 75.05 H new ATOM 0 HG13 VAL A 13 6.201 -3.480 -7.511 1.00 75.05 H new ATOM 0 HG21 VAL A 13 7.891 -1.423 -9.072 1.00 22.24 H new ATOM 0 HG22 VAL A 13 6.910 -1.011 -7.646 1.00 22.24 H new ATOM 0 HG23 VAL A 13 8.648 -0.628 -7.672 1.00 22.24 H new ATOM 208 N SER A 14 9.923 -3.938 -4.748 1.00 41.02 N ATOM 209 CA SER A 14 10.518 -5.140 -4.175 1.00 21.00 C ATOM 210 C SER A 14 9.820 -5.524 -2.874 1.00 14.32 C ATOM 211 O SER A 14 9.692 -6.705 -2.549 1.00 54.32 O ATOM 212 CB SER A 14 12.011 -4.924 -3.920 1.00 65.34 C ATOM 213 OG SER A 14 12.770 -5.175 -5.091 1.00 14.35 O ATOM 0 H SER A 14 10.519 -3.111 -4.708 1.00 41.02 H new ATOM 0 HA SER A 14 10.392 -5.954 -4.889 1.00 21.00 H new ATOM 0 HB2 SER A 14 12.182 -3.901 -3.585 1.00 65.34 H new ATOM 0 HB3 SER A 14 12.345 -5.582 -3.118 1.00 65.34 H new ATOM 0 HG SER A 14 13.720 -5.028 -4.902 1.00 14.35 H new ATOM 219 N LYS A 15 9.369 -4.518 -2.133 1.00 31.35 N ATOM 220 CA LYS A 15 8.681 -4.748 -0.867 1.00 50.40 C ATOM 221 C LYS A 15 7.262 -5.253 -1.103 1.00 42.01 C ATOM 222 O LYS A 15 6.649 -5.851 -0.218 1.00 5.44 O ATOM 223 CB LYS A 15 8.645 -3.459 -0.043 1.00 13.45 C ATOM 224 CG LYS A 15 9.775 -3.350 0.966 1.00 65.33 C ATOM 225 CD LYS A 15 11.133 -3.479 0.297 1.00 22.11 C ATOM 226 CE LYS A 15 12.235 -2.869 1.150 1.00 65.05 C ATOM 227 NZ LYS A 15 12.091 -1.392 1.268 1.00 4.21 N ATOM 0 H LYS A 15 9.467 -3.535 -2.387 1.00 31.35 H new ATOM 0 HA LYS A 15 9.231 -5.510 -0.315 1.00 50.40 H new ATOM 0 HB2 LYS A 15 8.689 -2.605 -0.718 1.00 13.45 H new ATOM 0 HB3 LYS A 15 7.692 -3.401 0.483 1.00 13.45 H new ATOM 0 HG2 LYS A 15 9.712 -2.392 1.482 1.00 65.33 H new ATOM 0 HG3 LYS A 15 9.665 -4.127 1.722 1.00 65.33 H new ATOM 0 HD2 LYS A 15 11.352 -4.531 0.116 1.00 22.11 H new ATOM 0 HD3 LYS A 15 11.109 -2.986 -0.675 1.00 22.11 H new ATOM 0 HE2 LYS A 15 12.215 -3.316 2.144 1.00 65.05 H new ATOM 0 HE3 LYS A 15 13.205 -3.106 0.713 1.00 65.05 H new ATOM 0 HZ1 LYS A 15 12.833 -0.925 0.708 1.00 4.21 H new ATOM 0 HZ2 LYS A 15 11.157 -1.105 0.913 1.00 4.21 H new ATOM 0 HZ3 LYS A 15 12.183 -1.113 2.266 1.00 4.21 H new ATOM 241 N CYS A 16 6.744 -5.011 -2.303 1.00 20.04 N ATOM 242 CA CYS A 16 5.397 -5.443 -2.655 1.00 64.14 C ATOM 243 C CYS A 16 5.204 -6.925 -2.350 1.00 35.13 C ATOM 244 O CYS A 16 4.119 -7.350 -1.950 1.00 40.44 O ATOM 245 CB CYS A 16 5.126 -5.177 -4.138 1.00 52.22 C ATOM 246 SG CYS A 16 3.520 -5.806 -4.725 1.00 52.50 S ATOM 0 H CYS A 16 7.237 -4.518 -3.048 1.00 20.04 H new ATOM 0 HA CYS A 16 4.690 -4.871 -2.054 1.00 64.14 H new ATOM 0 HB2 CYS A 16 5.171 -4.103 -4.318 1.00 52.22 H new ATOM 0 HB3 CYS A 16 5.921 -5.633 -4.729 1.00 52.22 H new ATOM 251 N GLN A 17 6.261 -7.707 -2.541 1.00 5.33 N ATOM 252 CA GLN A 17 6.207 -9.141 -2.285 1.00 61.13 C ATOM 253 C GLN A 17 5.807 -9.422 -0.842 1.00 33.45 C ATOM 254 O GLN A 17 5.137 -10.415 -0.554 1.00 2.22 O ATOM 255 CB GLN A 17 7.561 -9.786 -2.587 1.00 2.13 C ATOM 256 CG GLN A 17 8.106 -9.441 -3.963 1.00 5.41 C ATOM 257 CD GLN A 17 9.265 -10.329 -4.371 1.00 44.44 C ATOM 258 OE1 GLN A 17 9.138 -11.552 -4.415 1.00 21.24 O ATOM 259 NE2 GLN A 17 10.403 -9.715 -4.674 1.00 62.14 N ATOM 0 H GLN A 17 7.166 -7.372 -2.872 1.00 5.33 H new ATOM 0 HA GLN A 17 5.452 -9.573 -2.942 1.00 61.13 H new ATOM 0 HB2 GLN A 17 8.281 -9.471 -1.831 1.00 2.13 H new ATOM 0 HB3 GLN A 17 7.465 -10.869 -2.504 1.00 2.13 H new ATOM 0 HG2 GLN A 17 7.307 -9.531 -4.699 1.00 5.41 H new ATOM 0 HG3 GLN A 17 8.430 -8.400 -3.971 1.00 5.41 H new ATOM 0 HE21 GLN A 17 10.463 -8.698 -4.624 1.00 62.14 H new ATOM 0 HE22 GLN A 17 11.217 -10.260 -4.957 1.00 62.14 H new ATOM 268 N LEU A 18 6.222 -8.544 0.064 1.00 2.23 N ATOM 269 CA LEU A 18 5.907 -8.697 1.480 1.00 51.10 C ATOM 270 C LEU A 18 4.475 -8.260 1.770 1.00 13.02 C ATOM 271 O LEU A 18 4.037 -7.200 1.326 1.00 51.13 O ATOM 272 CB LEU A 18 6.883 -7.883 2.331 1.00 13.51 C ATOM 273 CG LEU A 18 8.216 -8.558 2.656 1.00 34.53 C ATOM 274 CD1 LEU A 18 8.053 -9.531 3.814 1.00 34.12 C ATOM 275 CD2 LEU A 18 8.765 -9.273 1.430 1.00 11.52 C ATOM 0 H LEU A 18 6.778 -7.718 -0.157 1.00 2.23 H new ATOM 0 HA LEU A 18 6.004 -9.752 1.736 1.00 51.10 H new ATOM 0 HB2 LEU A 18 7.090 -6.946 1.814 1.00 13.51 H new ATOM 0 HB3 LEU A 18 6.390 -7.628 3.269 1.00 13.51 H new ATOM 0 HG LEU A 18 8.928 -7.788 2.952 1.00 34.53 H new ATOM 0 HD11 LEU A 18 9.012 -10.002 4.031 1.00 34.12 H new ATOM 0 HD12 LEU A 18 7.705 -8.992 4.696 1.00 34.12 H new ATOM 0 HD13 LEU A 18 7.325 -10.297 3.546 1.00 34.12 H new ATOM 0 HD21 LEU A 18 9.714 -9.747 1.680 1.00 11.52 H new ATOM 0 HD22 LEU A 18 8.055 -10.032 1.103 1.00 11.52 H new ATOM 0 HD23 LEU A 18 8.920 -8.552 0.627 1.00 11.52 H new ATOM 287 N ALA A 19 3.750 -9.085 2.521 1.00 41.21 N ATOM 288 CA ALA A 19 2.369 -8.782 2.874 1.00 51.52 C ATOM 289 C ALA A 19 2.293 -8.041 4.205 1.00 32.31 C ATOM 290 O ALA A 19 1.377 -7.252 4.435 1.00 3.33 O ATOM 291 CB ALA A 19 1.546 -10.060 2.929 1.00 12.45 C ATOM 0 H ALA A 19 4.097 -9.968 2.896 1.00 41.21 H new ATOM 0 HA ALA A 19 1.956 -8.132 2.103 1.00 51.52 H new ATOM 0 HB1 ALA A 19 0.517 -9.819 3.194 1.00 12.45 H new ATOM 0 HB2 ALA A 19 1.565 -10.547 1.954 1.00 12.45 H new ATOM 0 HB3 ALA A 19 1.966 -10.731 3.678 1.00 12.45 H new ATOM 297 N ASN A 20 3.259 -8.303 5.079 1.00 61.45 N ATOM 298 CA ASN A 20 3.299 -7.663 6.389 1.00 61.12 C ATOM 299 C ASN A 20 4.077 -6.352 6.329 1.00 73.41 C ATOM 300 O ASN A 20 3.961 -5.510 7.219 1.00 73.12 O ATOM 301 CB ASN A 20 3.936 -8.600 7.418 1.00 54.35 C ATOM 302 CG ASN A 20 5.378 -8.930 7.086 1.00 23.10 C ATOM 303 OD1 ASN A 20 5.685 -9.384 5.983 1.00 33.13 O ATOM 304 ND2 ASN A 20 6.272 -8.702 8.041 1.00 1.51 N ATOM 0 H ASN A 20 4.025 -8.954 4.904 1.00 61.45 H new ATOM 0 HA ASN A 20 2.275 -7.445 6.691 1.00 61.12 H new ATOM 0 HB2 ASN A 20 3.890 -8.137 8.404 1.00 54.35 H new ATOM 0 HB3 ASN A 20 3.358 -9.523 7.472 1.00 54.35 H new ATOM 0 HD21 ASN A 20 7.258 -8.904 7.875 1.00 1.51 H new ATOM 0 HD22 ASN A 20 5.973 -8.325 8.940 1.00 1.51 H new ATOM 311 N GLN A 21 4.868 -6.187 5.274 1.00 53.12 N ATOM 312 CA GLN A 21 5.665 -4.978 5.099 1.00 35.12 C ATOM 313 C GLN A 21 4.799 -3.823 4.605 1.00 60.41 C ATOM 314 O GLN A 21 4.911 -2.697 5.092 1.00 21.12 O ATOM 315 CB GLN A 21 6.806 -5.232 4.113 1.00 24.14 C ATOM 316 CG GLN A 21 7.737 -4.043 3.939 1.00 54.01 C ATOM 317 CD GLN A 21 8.931 -4.094 4.871 1.00 32.32 C ATOM 318 OE1 GLN A 21 9.113 -5.061 5.613 1.00 51.52 O ATOM 319 NE2 GLN A 21 9.755 -3.053 4.836 1.00 33.05 N ATOM 0 H GLN A 21 4.974 -6.874 4.528 1.00 53.12 H new ATOM 0 HA GLN A 21 6.085 -4.706 6.068 1.00 35.12 H new ATOM 0 HB2 GLN A 21 7.386 -6.090 4.454 1.00 24.14 H new ATOM 0 HB3 GLN A 21 6.385 -5.498 3.143 1.00 24.14 H new ATOM 0 HG2 GLN A 21 8.088 -4.009 2.907 1.00 54.01 H new ATOM 0 HG3 GLN A 21 7.181 -3.122 4.117 1.00 54.01 H new ATOM 0 HE21 GLN A 21 9.566 -2.274 4.206 1.00 33.05 H new ATOM 0 HE22 GLN A 21 10.577 -3.033 5.439 1.00 33.05 H new ATOM 328 N CYS A 22 3.936 -4.109 3.635 1.00 13.44 N ATOM 329 CA CYS A 22 3.052 -3.095 3.075 1.00 53.01 C ATOM 330 C CYS A 22 2.121 -2.532 4.145 1.00 34.24 C ATOM 331 O CYS A 22 2.175 -1.346 4.468 1.00 23.44 O ATOM 332 CB CYS A 22 2.230 -3.683 1.927 1.00 70.24 C ATOM 333 SG CYS A 22 2.618 -2.975 0.294 1.00 43.10 S ATOM 0 H CYS A 22 3.831 -5.035 3.221 1.00 13.44 H new ATOM 0 HA CYS A 22 3.670 -2.282 2.692 1.00 53.01 H new ATOM 0 HB2 CYS A 22 2.394 -4.760 1.892 1.00 70.24 H new ATOM 0 HB3 CYS A 22 1.172 -3.528 2.136 1.00 70.24 H new ATOM 338 N ASN A 23 1.268 -3.393 4.692 1.00 52.15 N ATOM 339 CA ASN A 23 0.325 -2.983 5.726 1.00 73.22 C ATOM 340 C ASN A 23 1.049 -2.296 6.880 1.00 31.23 C ATOM 341 O ASN A 23 0.485 -1.435 7.555 1.00 2.41 O ATOM 342 CB ASN A 23 -0.453 -4.194 6.245 1.00 55.11 C ATOM 343 CG ASN A 23 0.261 -4.895 7.383 1.00 33.53 C ATOM 344 OD1 ASN A 23 1.365 -5.414 7.212 1.00 14.13 O ATOM 345 ND2 ASN A 23 -0.368 -4.917 8.552 1.00 25.15 N ATOM 0 H ASN A 23 1.211 -4.379 4.436 1.00 52.15 H new ATOM 0 HA ASN A 23 -0.374 -2.273 5.285 1.00 73.22 H new ATOM 0 HB2 ASN A 23 -1.439 -3.872 6.581 1.00 55.11 H new ATOM 0 HB3 ASN A 23 -0.609 -4.899 5.429 1.00 55.11 H new ATOM 0 HD21 ASN A 23 0.062 -5.377 9.354 1.00 25.15 H new ATOM 0 HD22 ASN A 23 -1.282 -4.474 8.648 1.00 25.15 H new ATOM 352 N TYR A 24 2.299 -2.685 7.102 1.00 44.32 N ATOM 353 CA TYR A 24 3.100 -2.109 8.176 1.00 55.40 C ATOM 354 C TYR A 24 3.421 -0.644 7.891 1.00 63.51 C ATOM 355 O TYR A 24 3.220 0.224 8.741 1.00 63.43 O ATOM 356 CB TYR A 24 4.396 -2.901 8.356 1.00 61.12 C ATOM 357 CG TYR A 24 5.405 -2.217 9.250 1.00 60.13 C ATOM 358 CD1 TYR A 24 5.068 -1.831 10.542 1.00 33.24 C ATOM 359 CD2 TYR A 24 6.694 -1.954 8.804 1.00 72.54 C ATOM 360 CE1 TYR A 24 5.987 -1.206 11.363 1.00 55.24 C ATOM 361 CE2 TYR A 24 7.619 -1.330 9.617 1.00 35.23 C ATOM 362 CZ TYR A 24 7.260 -0.958 10.896 1.00 42.52 C ATOM 363 OH TYR A 24 8.178 -0.334 11.710 1.00 40.01 O ATOM 0 H TYR A 24 2.780 -3.397 6.553 1.00 44.32 H new ATOM 0 HA TYR A 24 2.519 -2.163 9.097 1.00 55.40 H new ATOM 0 HB2 TYR A 24 4.159 -3.880 8.773 1.00 61.12 H new ATOM 0 HB3 TYR A 24 4.846 -3.072 7.378 1.00 61.12 H new ATOM 0 HD1 TYR A 24 4.071 -2.023 10.910 1.00 33.24 H new ATOM 0 HD2 TYR A 24 6.978 -2.243 7.803 1.00 72.54 H new ATOM 0 HE1 TYR A 24 5.710 -0.913 12.365 1.00 55.24 H new ATOM 0 HE2 TYR A 24 8.617 -1.134 9.254 1.00 35.23 H new ATOM 0 HH TYR A 24 9.027 -0.235 11.230 1.00 40.01 H new ATOM 373 N ASP A 25 3.920 -0.379 6.688 1.00 5.34 N ATOM 374 CA ASP A 25 4.268 0.980 6.289 1.00 63.45 C ATOM 375 C ASP A 25 3.019 1.847 6.166 1.00 62.42 C ATOM 376 O ASP A 25 3.041 3.036 6.486 1.00 21.32 O ATOM 377 CB ASP A 25 5.027 0.965 4.961 1.00 52.11 C ATOM 378 CG ASP A 25 5.026 2.319 4.279 1.00 64.44 C ATOM 379 OD1 ASP A 25 5.876 3.163 4.634 1.00 15.01 O ATOM 380 OD2 ASP A 25 4.177 2.534 3.388 1.00 20.42 O ATOM 0 H ASP A 25 4.092 -1.086 5.973 1.00 5.34 H new ATOM 0 HA ASP A 25 4.909 1.406 7.060 1.00 63.45 H new ATOM 0 HB2 ASP A 25 6.056 0.651 5.137 1.00 52.11 H new ATOM 0 HB3 ASP A 25 4.577 0.227 4.297 1.00 52.11 H new ATOM 385 N CYS A 26 1.931 1.244 5.697 1.00 12.43 N ATOM 386 CA CYS A 26 0.672 1.960 5.530 1.00 5.44 C ATOM 387 C CYS A 26 0.036 2.266 6.883 1.00 11.20 C ATOM 388 O CYS A 26 -0.287 3.415 7.185 1.00 74.04 O ATOM 389 CB CYS A 26 -0.294 1.141 4.673 1.00 12.20 C ATOM 390 SG CYS A 26 0.146 1.081 2.906 1.00 12.44 S ATOM 0 H CYS A 26 1.896 0.261 5.426 1.00 12.43 H new ATOM 0 HA CYS A 26 0.883 2.903 5.027 1.00 5.44 H new ATOM 0 HB2 CYS A 26 -0.334 0.123 5.061 1.00 12.20 H new ATOM 0 HB3 CYS A 26 -1.296 1.559 4.773 1.00 12.20 H new ATOM 395 N LYS A 27 -0.141 1.229 7.695 1.00 5.13 N ATOM 396 CA LYS A 27 -0.736 1.385 9.016 1.00 14.12 C ATOM 397 C LYS A 27 0.179 2.188 9.935 1.00 71.51 C ATOM 398 O LYS A 27 -0.223 2.600 11.024 1.00 50.05 O ATOM 399 CB LYS A 27 -1.022 0.015 9.634 1.00 35.23 C ATOM 400 CG LYS A 27 -2.127 -0.753 8.928 1.00 51.02 C ATOM 401 CD LYS A 27 -3.029 -1.469 9.918 1.00 12.15 C ATOM 402 CE LYS A 27 -2.247 -2.454 10.774 1.00 15.33 C ATOM 403 NZ LYS A 27 -3.053 -3.659 11.110 1.00 72.43 N ATOM 0 H LYS A 27 0.120 0.271 7.461 1.00 5.13 H new ATOM 0 HA LYS A 27 -1.674 1.929 8.902 1.00 14.12 H new ATOM 0 HB2 LYS A 27 -0.109 -0.580 9.616 1.00 35.23 H new ATOM 0 HB3 LYS A 27 -1.295 0.148 10.681 1.00 35.23 H new ATOM 0 HG2 LYS A 27 -2.720 -0.066 8.325 1.00 51.02 H new ATOM 0 HG3 LYS A 27 -1.687 -1.479 8.244 1.00 51.02 H new ATOM 0 HD2 LYS A 27 -3.520 -0.737 10.560 1.00 12.15 H new ATOM 0 HD3 LYS A 27 -3.815 -1.998 9.379 1.00 12.15 H new ATOM 0 HE2 LYS A 27 -1.344 -2.757 10.245 1.00 15.33 H new ATOM 0 HE3 LYS A 27 -1.928 -1.963 11.693 1.00 15.33 H new ATOM 0 HZ1 LYS A 27 -3.033 -3.814 12.138 1.00 72.43 H new ATOM 0 HZ2 LYS A 27 -4.036 -3.517 10.800 1.00 72.43 H new ATOM 0 HZ3 LYS A 27 -2.654 -4.489 10.627 1.00 72.43 H new ATOM 417 N LEU A 28 1.411 2.407 9.491 1.00 63.55 N ATOM 418 CA LEU A 28 2.385 3.162 10.272 1.00 30.31 C ATOM 419 C LEU A 28 2.133 4.661 10.153 1.00 11.42 C ATOM 420 O LEU A 28 1.842 5.332 11.143 1.00 50.34 O ATOM 421 CB LEU A 28 3.806 2.832 9.810 1.00 54.24 C ATOM 422 CG LEU A 28 4.906 3.774 10.301 1.00 75.23 C ATOM 423 CD1 LEU A 28 6.107 2.981 10.790 1.00 23.10 C ATOM 424 CD2 LEU A 28 5.315 4.737 9.196 1.00 14.31 C ATOM 0 H LEU A 28 1.760 2.072 8.593 1.00 63.55 H new ATOM 0 HA LEU A 28 2.276 2.876 11.318 1.00 30.31 H new ATOM 0 HB2 LEU A 28 4.048 1.821 10.138 1.00 54.24 H new ATOM 0 HB3 LEU A 28 3.820 2.826 8.720 1.00 54.24 H new ATOM 0 HG LEU A 28 4.515 4.355 11.136 1.00 75.23 H new ATOM 0 HD11 LEU A 28 6.880 3.667 11.136 1.00 23.10 H new ATOM 0 HD12 LEU A 28 5.804 2.332 11.612 1.00 23.10 H new ATOM 0 HD13 LEU A 28 6.499 2.374 9.974 1.00 23.10 H new ATOM 0 HD21 LEU A 28 6.099 5.400 9.563 1.00 14.31 H new ATOM 0 HD22 LEU A 28 5.688 4.173 8.341 1.00 14.31 H new ATOM 0 HD23 LEU A 28 4.452 5.329 8.891 1.00 14.31 H new ATOM 436 N ASP A 29 2.246 5.179 8.934 1.00 11.44 N ATOM 437 CA ASP A 29 2.028 6.599 8.685 1.00 74.00 C ATOM 438 C ASP A 29 0.591 6.859 8.242 1.00 70.04 C ATOM 439 O ASP A 29 -0.101 7.707 8.805 1.00 22.22 O ATOM 440 CB ASP A 29 3.002 7.108 7.621 1.00 5.14 C ATOM 441 CG ASP A 29 3.052 8.622 7.557 1.00 35.42 C ATOM 442 OD1 ASP A 29 1.974 9.251 7.585 1.00 52.42 O ATOM 443 OD2 ASP A 29 4.167 9.176 7.479 1.00 2.41 O ATOM 0 H ASP A 29 2.487 4.637 8.104 1.00 11.44 H new ATOM 0 HA ASP A 29 2.206 7.137 9.616 1.00 74.00 H new ATOM 0 HB2 ASP A 29 4.000 6.723 7.832 1.00 5.14 H new ATOM 0 HB3 ASP A 29 2.709 6.716 6.647 1.00 5.14 H new ATOM 448 N LYS A 30 0.149 6.124 7.227 1.00 24.31 N ATOM 449 CA LYS A 30 -1.205 6.273 6.707 1.00 23.22 C ATOM 450 C LYS A 30 -2.230 5.721 7.692 1.00 53.12 C ATOM 451 O LYS A 30 -3.435 5.917 7.525 1.00 31.42 O ATOM 452 CB LYS A 30 -1.338 5.556 5.361 1.00 0.12 C ATOM 453 CG LYS A 30 -0.186 5.828 4.410 1.00 2.23 C ATOM 454 CD LYS A 30 -0.679 6.339 3.067 1.00 41.21 C ATOM 455 CE LYS A 30 -0.925 7.840 3.098 1.00 51.24 C ATOM 456 NZ LYS A 30 -2.355 8.163 3.361 1.00 24.01 N ATOM 0 H LYS A 30 0.709 5.419 6.748 1.00 24.31 H new ATOM 0 HA LYS A 30 -1.398 7.336 6.566 1.00 23.22 H new ATOM 0 HB2 LYS A 30 -1.408 4.482 5.536 1.00 0.12 H new ATOM 0 HB3 LYS A 30 -2.270 5.863 4.886 1.00 0.12 H new ATOM 0 HG2 LYS A 30 0.488 6.561 4.854 1.00 2.23 H new ATOM 0 HG3 LYS A 30 0.389 4.914 4.263 1.00 2.23 H new ATOM 0 HD2 LYS A 30 0.055 6.105 2.296 1.00 41.21 H new ATOM 0 HD3 LYS A 30 -1.601 5.824 2.796 1.00 41.21 H new ATOM 0 HE2 LYS A 30 -0.303 8.294 3.869 1.00 51.24 H new ATOM 0 HE3 LYS A 30 -0.623 8.277 2.146 1.00 51.24 H new ATOM 0 HZ1 LYS A 30 -2.519 9.176 3.191 1.00 24.01 H new ATOM 0 HZ2 LYS A 30 -2.960 7.603 2.727 1.00 24.01 H new ATOM 0 HZ3 LYS A 30 -2.586 7.936 4.349 1.00 24.01 H new ATOM 470 N HIS A 31 -1.745 5.032 8.721 1.00 42.23 N ATOM 471 CA HIS A 31 -2.621 4.453 9.735 1.00 44.43 C ATOM 472 C HIS A 31 -3.744 3.650 9.088 1.00 75.42 C ATOM 473 O HIS A 31 -4.835 3.531 9.643 1.00 0.35 O ATOM 474 CB HIS A 31 -3.207 5.554 10.618 1.00 35.21 C ATOM 475 CG HIS A 31 -2.216 6.155 11.566 1.00 23.41 C ATOM 476 ND1 HIS A 31 -1.371 5.398 12.350 1.00 24.01 N ATOM 477 CD2 HIS A 31 -1.935 7.447 11.853 1.00 50.23 C ATOM 478 CE1 HIS A 31 -0.614 6.199 13.079 1.00 21.20 C ATOM 479 NE2 HIS A 31 -0.937 7.448 12.796 1.00 42.50 N ATOM 0 H HIS A 31 -0.751 4.861 8.875 1.00 42.23 H new ATOM 0 HA HIS A 31 -2.028 3.779 10.353 1.00 44.43 H new ATOM 0 HB2 HIS A 31 -3.612 6.341 9.982 1.00 35.21 H new ATOM 0 HB3 HIS A 31 -4.041 5.145 11.189 1.00 35.21 H new ATOM 0 HD2 HIS A 31 -2.408 8.316 11.421 1.00 50.23 H new ATOM 0 HE1 HIS A 31 0.140 5.886 13.786 1.00 21.20 H new ATOM 0 HE2 HIS A 31 -0.514 8.278 13.211 1.00 42.50 H new ATOM 487 N ALA A 32 -3.470 3.100 7.909 1.00 41.13 N ATOM 488 CA ALA A 32 -4.457 2.307 7.188 1.00 44.53 C ATOM 489 C ALA A 32 -4.881 1.088 7.999 1.00 61.03 C ATOM 490 O ALA A 32 -4.617 1.007 9.198 1.00 24.53 O ATOM 491 CB ALA A 32 -3.904 1.878 5.837 1.00 52.34 C ATOM 0 H ALA A 32 -2.572 3.190 7.433 1.00 41.13 H new ATOM 0 HA ALA A 32 -5.338 2.928 7.027 1.00 44.53 H new ATOM 0 HB1 ALA A 32 -4.652 1.286 5.309 1.00 52.34 H new ATOM 0 HB2 ALA A 32 -3.658 2.761 5.248 1.00 52.34 H new ATOM 0 HB3 ALA A 32 -3.006 1.279 5.985 1.00 52.34 H new ATOM 497 N ARG A 33 -5.541 0.143 7.337 1.00 64.21 N ATOM 498 CA ARG A 33 -6.003 -1.072 7.998 1.00 13.52 C ATOM 499 C ARG A 33 -5.621 -2.309 7.192 1.00 64.03 C ATOM 500 O ARG A 33 -5.237 -3.334 7.754 1.00 33.41 O ATOM 501 CB ARG A 33 -7.520 -1.025 8.194 1.00 72.13 C ATOM 502 CG ARG A 33 -8.011 -1.883 9.348 1.00 73.32 C ATOM 503 CD ARG A 33 -8.068 -1.092 10.645 1.00 73.11 C ATOM 504 NE ARG A 33 -6.810 -1.160 11.383 1.00 4.10 N ATOM 505 CZ ARG A 33 -6.380 -2.253 12.004 1.00 44.31 C ATOM 506 NH1 ARG A 33 -7.104 -3.364 11.976 1.00 42.14 N ATOM 507 NH2 ARG A 33 -5.224 -2.237 12.655 1.00 45.44 N ATOM 0 H ARG A 33 -5.768 0.195 6.344 1.00 64.21 H new ATOM 0 HA ARG A 33 -5.519 -1.132 8.973 1.00 13.52 H new ATOM 0 HB2 ARG A 33 -7.824 0.008 8.365 1.00 72.13 H new ATOM 0 HB3 ARG A 33 -8.007 -1.353 7.276 1.00 72.13 H new ATOM 0 HG2 ARG A 33 -9.001 -2.275 9.116 1.00 73.32 H new ATOM 0 HG3 ARG A 33 -7.350 -2.741 9.472 1.00 73.32 H new ATOM 0 HD2 ARG A 33 -8.303 -0.051 10.425 1.00 73.11 H new ATOM 0 HD3 ARG A 33 -8.875 -1.476 11.269 1.00 73.11 H new ATOM 0 HE ARG A 33 -6.229 -0.322 11.424 1.00 4.10 H new ATOM 0 HH11 ARG A 33 -7.993 -3.381 11.477 1.00 42.14 H new ATOM 0 HH12 ARG A 33 -6.771 -4.202 12.454 1.00 42.14 H new ATOM 0 HH21 ARG A 33 -4.664 -1.385 12.679 1.00 45.44 H new ATOM 0 HH22 ARG A 33 -4.895 -3.077 13.131 1.00 45.44 H new ATOM 521 N SER A 34 -5.729 -2.205 5.872 1.00 72.35 N ATOM 522 CA SER A 34 -5.399 -3.317 4.987 1.00 23.13 C ATOM 523 C SER A 34 -4.371 -2.893 3.942 1.00 32.10 C ATOM 524 O SER A 34 -4.450 -3.291 2.781 1.00 61.42 O ATOM 525 CB SER A 34 -6.660 -3.839 4.296 1.00 10.13 C ATOM 526 OG SER A 34 -6.526 -5.208 3.958 1.00 40.33 O ATOM 0 H SER A 34 -6.043 -1.362 5.391 1.00 72.35 H new ATOM 0 HA SER A 34 -4.969 -4.115 5.592 1.00 23.13 H new ATOM 0 HB2 SER A 34 -7.520 -3.706 4.952 1.00 10.13 H new ATOM 0 HB3 SER A 34 -6.853 -3.256 3.395 1.00 10.13 H new ATOM 0 HG SER A 34 -7.345 -5.518 3.519 1.00 40.33 H new ATOM 532 N GLY A 35 -3.406 -2.082 4.365 1.00 50.53 N ATOM 533 CA GLY A 35 -2.376 -1.617 3.455 1.00 54.23 C ATOM 534 C GLY A 35 -1.727 -2.749 2.685 1.00 31.42 C ATOM 535 O GLY A 35 -1.124 -3.644 3.278 1.00 63.05 O ATOM 0 H GLY A 35 -3.319 -1.739 5.322 1.00 50.53 H new ATOM 0 HA2 GLY A 35 -2.811 -0.906 2.752 1.00 54.23 H new ATOM 0 HA3 GLY A 35 -1.613 -1.081 4.019 1.00 54.23 H new ATOM 539 N GLU A 36 -1.852 -2.713 1.362 1.00 21.13 N ATOM 540 CA GLU A 36 -1.274 -3.747 0.512 1.00 32.45 C ATOM 541 C GLU A 36 -0.969 -3.201 -0.879 1.00 11.41 C ATOM 542 O GLU A 36 -1.407 -2.107 -1.238 1.00 44.15 O ATOM 543 CB GLU A 36 -2.226 -4.941 0.405 1.00 65.42 C ATOM 544 CG GLU A 36 -1.524 -6.254 0.104 1.00 24.32 C ATOM 545 CD GLU A 36 -2.408 -7.460 0.356 1.00 62.20 C ATOM 546 OE1 GLU A 36 -3.517 -7.513 -0.214 1.00 22.30 O ATOM 547 OE2 GLU A 36 -1.989 -8.352 1.124 1.00 31.32 O ATOM 0 H GLU A 36 -2.348 -1.979 0.856 1.00 21.13 H new ATOM 0 HA GLU A 36 -0.340 -4.075 0.968 1.00 32.45 H new ATOM 0 HB2 GLU A 36 -2.778 -5.040 1.340 1.00 65.42 H new ATOM 0 HB3 GLU A 36 -2.958 -4.742 -0.378 1.00 65.42 H new ATOM 0 HG2 GLU A 36 -1.199 -6.258 -0.936 1.00 24.32 H new ATOM 0 HG3 GLU A 36 -0.627 -6.331 0.718 1.00 24.32 H new ATOM 554 N CYS A 37 -0.214 -3.968 -1.658 1.00 32.13 N ATOM 555 CA CYS A 37 0.153 -3.563 -3.010 1.00 15.24 C ATOM 556 C CYS A 37 -0.679 -4.312 -4.047 1.00 2.42 C ATOM 557 O CYS A 37 -1.132 -5.431 -3.804 1.00 61.21 O ATOM 558 CB CYS A 37 1.641 -3.814 -3.254 1.00 65.20 C ATOM 559 SG CYS A 37 2.082 -5.575 -3.408 1.00 0.11 S ATOM 0 H CYS A 37 0.156 -4.875 -1.376 1.00 32.13 H new ATOM 0 HA CYS A 37 -0.049 -2.497 -3.111 1.00 15.24 H new ATOM 0 HB2 CYS A 37 1.942 -3.294 -4.164 1.00 65.20 H new ATOM 0 HB3 CYS A 37 2.211 -3.378 -2.434 1.00 65.20 H new ATOM 564 N PHE A 38 -0.874 -3.688 -5.203 1.00 13.22 N ATOM 565 CA PHE A 38 -1.651 -4.294 -6.277 1.00 54.02 C ATOM 566 C PHE A 38 -1.361 -3.612 -7.611 1.00 64.41 C ATOM 567 O PHE A 38 -0.930 -2.460 -7.650 1.00 22.10 O ATOM 568 CB PHE A 38 -3.147 -4.211 -5.964 1.00 32.11 C ATOM 569 CG PHE A 38 -3.890 -5.486 -6.244 1.00 55.31 C ATOM 570 CD1 PHE A 38 -3.483 -6.680 -5.671 1.00 61.24 C ATOM 571 CD2 PHE A 38 -4.996 -5.490 -7.079 1.00 44.12 C ATOM 572 CE1 PHE A 38 -4.165 -7.855 -5.926 1.00 63.54 C ATOM 573 CE2 PHE A 38 -5.681 -6.662 -7.337 1.00 14.24 C ATOM 574 CZ PHE A 38 -5.265 -7.846 -6.761 1.00 74.30 C ATOM 0 H PHE A 38 -0.504 -2.762 -5.420 1.00 13.22 H new ATOM 0 HA PHE A 38 -1.360 -5.342 -6.354 1.00 54.02 H new ATOM 0 HB2 PHE A 38 -3.276 -3.948 -4.914 1.00 32.11 H new ATOM 0 HB3 PHE A 38 -3.589 -3.406 -6.551 1.00 32.11 H new ATOM 0 HD1 PHE A 38 -2.623 -6.693 -5.018 1.00 61.24 H new ATOM 0 HD2 PHE A 38 -5.326 -4.567 -7.533 1.00 44.12 H new ATOM 0 HE1 PHE A 38 -3.838 -8.779 -5.473 1.00 63.54 H new ATOM 0 HE2 PHE A 38 -6.542 -6.652 -7.989 1.00 14.24 H new ATOM 0 HZ PHE A 38 -5.799 -8.763 -6.963 1.00 74.30 H new ATOM 584 N TYR A 39 -1.600 -4.332 -8.701 1.00 52.13 N ATOM 585 CA TYR A 39 -1.361 -3.798 -10.037 1.00 75.44 C ATOM 586 C TYR A 39 -2.242 -2.581 -10.303 1.00 24.33 C ATOM 587 O TYR A 39 -3.426 -2.573 -9.966 1.00 11.42 O ATOM 588 CB TYR A 39 -1.625 -4.874 -11.093 1.00 42.03 C ATOM 589 CG TYR A 39 -3.076 -5.291 -11.183 1.00 52.05 C ATOM 590 CD1 TYR A 39 -3.583 -6.292 -10.364 1.00 54.43 C ATOM 591 CD2 TYR A 39 -3.938 -4.683 -12.087 1.00 73.33 C ATOM 592 CE1 TYR A 39 -4.908 -6.676 -10.444 1.00 12.34 C ATOM 593 CE2 TYR A 39 -5.265 -5.060 -12.173 1.00 21.04 C ATOM 594 CZ TYR A 39 -5.745 -6.057 -11.349 1.00 60.50 C ATOM 595 OH TYR A 39 -7.065 -6.436 -11.430 1.00 64.31 O ATOM 0 H TYR A 39 -1.959 -5.287 -8.686 1.00 52.13 H new ATOM 0 HA TYR A 39 -0.318 -3.488 -10.096 1.00 75.44 H new ATOM 0 HB2 TYR A 39 -1.301 -4.504 -12.066 1.00 42.03 H new ATOM 0 HB3 TYR A 39 -1.017 -5.750 -10.867 1.00 42.03 H new ATOM 0 HD1 TYR A 39 -2.931 -6.778 -9.653 1.00 54.43 H new ATOM 0 HD2 TYR A 39 -3.565 -3.903 -12.734 1.00 73.33 H new ATOM 0 HE1 TYR A 39 -5.286 -7.457 -9.801 1.00 12.34 H new ATOM 0 HE2 TYR A 39 -5.922 -4.577 -12.881 1.00 21.04 H new ATOM 0 HH TYR A 39 -7.517 -5.902 -12.116 1.00 64.31 H new ATOM 605 N ASP A 40 -1.655 -1.556 -10.911 1.00 70.43 N ATOM 606 CA ASP A 40 -2.384 -0.334 -11.225 1.00 33.02 C ATOM 607 C ASP A 40 -2.902 -0.363 -12.659 1.00 74.01 C ATOM 608 O ASP A 40 -2.722 -1.348 -13.374 1.00 42.10 O ATOM 609 CB ASP A 40 -1.488 0.888 -11.017 1.00 72.23 C ATOM 610 CG ASP A 40 -2.203 2.015 -10.298 1.00 0.32 C ATOM 611 OD1 ASP A 40 -2.878 1.739 -9.284 1.00 70.52 O ATOM 612 OD2 ASP A 40 -2.087 3.173 -10.749 1.00 11.44 O ATOM 0 H ASP A 40 -0.676 -1.548 -11.196 1.00 70.43 H new ATOM 0 HA ASP A 40 -3.238 -0.267 -10.551 1.00 33.02 H new ATOM 0 HB2 ASP A 40 -0.608 0.596 -10.444 1.00 72.23 H new ATOM 0 HB3 ASP A 40 -1.135 1.245 -11.985 1.00 72.23 H new ATOM 617 N GLU A 41 -3.547 0.724 -13.073 1.00 3.25 N ATOM 618 CA GLU A 41 -4.092 0.821 -14.422 1.00 53.42 C ATOM 619 C GLU A 41 -2.973 0.872 -15.458 1.00 74.51 C ATOM 620 O GLU A 41 -3.189 0.589 -16.637 1.00 70.22 O ATOM 621 CB GLU A 41 -4.978 2.062 -14.550 1.00 21.20 C ATOM 622 CG GLU A 41 -4.220 3.370 -14.392 1.00 61.45 C ATOM 623 CD GLU A 41 -5.139 4.553 -14.162 1.00 74.14 C ATOM 624 OE1 GLU A 41 -5.777 4.609 -13.090 1.00 24.42 O ATOM 625 OE2 GLU A 41 -5.222 5.423 -15.055 1.00 31.44 O ATOM 0 H GLU A 41 -3.705 1.549 -12.494 1.00 3.25 H new ATOM 0 HA GLU A 41 -4.695 -0.068 -14.608 1.00 53.42 H new ATOM 0 HB2 GLU A 41 -5.467 2.050 -15.524 1.00 21.20 H new ATOM 0 HB3 GLU A 41 -5.766 2.015 -13.798 1.00 21.20 H new ATOM 0 HG2 GLU A 41 -3.527 3.285 -13.555 1.00 61.45 H new ATOM 0 HG3 GLU A 41 -3.621 3.548 -15.285 1.00 61.45 H new ATOM 632 N LYS A 42 -1.776 1.236 -15.011 1.00 72.52 N ATOM 633 CA LYS A 42 -0.622 1.324 -15.897 1.00 20.11 C ATOM 634 C LYS A 42 0.270 0.095 -15.753 1.00 71.30 C ATOM 635 O LYS A 42 1.469 0.150 -16.028 1.00 12.44 O ATOM 636 CB LYS A 42 0.183 2.590 -15.595 1.00 21.34 C ATOM 637 CG LYS A 42 -0.622 3.870 -15.733 1.00 45.33 C ATOM 638 CD LYS A 42 -0.540 4.430 -17.143 1.00 10.44 C ATOM 639 CE LYS A 42 -1.646 3.878 -18.028 1.00 22.44 C ATOM 640 NZ LYS A 42 -2.028 4.834 -19.103 1.00 42.03 N ATOM 0 H LYS A 42 -1.580 1.475 -14.039 1.00 72.52 H new ATOM 0 HA LYS A 42 -0.986 1.368 -16.923 1.00 20.11 H new ATOM 0 HB2 LYS A 42 0.577 2.526 -14.581 1.00 21.34 H new ATOM 0 HB3 LYS A 42 1.039 2.635 -16.268 1.00 21.34 H new ATOM 0 HG2 LYS A 42 -1.664 3.675 -15.478 1.00 45.33 H new ATOM 0 HG3 LYS A 42 -0.253 4.611 -15.024 1.00 45.33 H new ATOM 0 HD2 LYS A 42 -0.609 5.517 -17.108 1.00 10.44 H new ATOM 0 HD3 LYS A 42 0.430 4.186 -17.576 1.00 10.44 H new ATOM 0 HE2 LYS A 42 -1.318 2.940 -18.476 1.00 22.44 H new ATOM 0 HE3 LYS A 42 -2.520 3.651 -17.417 1.00 22.44 H new ATOM 0 HZ1 LYS A 42 -2.785 4.419 -19.684 1.00 42.03 H new ATOM 0 HZ2 LYS A 42 -2.366 5.720 -18.676 1.00 42.03 H new ATOM 0 HZ3 LYS A 42 -1.201 5.032 -19.702 1.00 42.03 H new ATOM 654 N ARG A 43 -0.323 -1.014 -15.322 1.00 22.24 N ATOM 655 CA ARG A 43 0.418 -2.257 -15.142 1.00 1.43 C ATOM 656 C ARG A 43 1.588 -2.057 -14.183 1.00 22.54 C ATOM 657 O ARG A 43 2.568 -2.799 -14.222 1.00 21.53 O ATOM 658 CB ARG A 43 0.931 -2.769 -16.489 1.00 45.44 C ATOM 659 CG ARG A 43 -0.116 -3.521 -17.293 1.00 35.43 C ATOM 660 CD ARG A 43 -0.922 -2.581 -18.176 1.00 14.32 C ATOM 661 NE ARG A 43 -0.119 -2.025 -19.261 1.00 24.52 N ATOM 662 CZ ARG A 43 -0.497 -0.989 -19.999 1.00 62.15 C ATOM 663 NH1 ARG A 43 -1.661 -0.397 -19.771 1.00 34.44 N ATOM 664 NH2 ARG A 43 0.290 -0.541 -20.970 1.00 71.22 N ATOM 0 H ARG A 43 -1.315 -1.077 -15.091 1.00 22.24 H new ATOM 0 HA ARG A 43 -0.259 -2.996 -14.714 1.00 1.43 H new ATOM 0 HB2 ARG A 43 1.290 -1.924 -17.076 1.00 45.44 H new ATOM 0 HB3 ARG A 43 1.785 -3.424 -16.318 1.00 45.44 H new ATOM 0 HG2 ARG A 43 0.371 -4.275 -17.912 1.00 35.43 H new ATOM 0 HG3 ARG A 43 -0.786 -4.049 -16.615 1.00 35.43 H new ATOM 0 HD2 ARG A 43 -1.774 -3.118 -18.594 1.00 14.32 H new ATOM 0 HD3 ARG A 43 -1.323 -1.769 -17.569 1.00 14.32 H new ATOM 0 HE ARG A 43 0.783 -2.457 -19.463 1.00 24.52 H new ATOM 0 HH11 ARG A 43 -2.269 -0.738 -19.026 1.00 34.44 H new ATOM 0 HH12 ARG A 43 -1.948 0.399 -20.340 1.00 34.44 H new ATOM 0 HH21 ARG A 43 1.186 -0.993 -21.149 1.00 71.22 H new ATOM 0 HH22 ARG A 43 -0.002 0.255 -21.536 1.00 71.22 H new ATOM 678 N ASN A 44 1.476 -1.050 -13.322 1.00 64.32 N ATOM 679 CA ASN A 44 2.526 -0.753 -12.353 1.00 72.13 C ATOM 680 C ASN A 44 2.142 -1.257 -10.966 1.00 61.40 C ATOM 681 O ASN A 44 1.055 -0.967 -10.465 1.00 1.11 O ATOM 682 CB ASN A 44 2.792 0.753 -12.305 1.00 33.42 C ATOM 683 CG ASN A 44 3.202 1.311 -13.655 1.00 13.43 C ATOM 684 OD1 ASN A 44 3.699 0.584 -14.515 1.00 12.24 O ATOM 685 ND2 ASN A 44 2.994 2.609 -13.845 1.00 62.12 N ATOM 0 H ASN A 44 0.670 -0.427 -13.275 1.00 64.32 H new ATOM 0 HA ASN A 44 3.435 -1.266 -12.669 1.00 72.13 H new ATOM 0 HB2 ASN A 44 1.895 1.267 -11.960 1.00 33.42 H new ATOM 0 HB3 ASN A 44 3.577 0.958 -11.577 1.00 33.42 H new ATOM 0 HD21 ASN A 44 3.249 3.042 -14.733 1.00 62.12 H new ATOM 0 HD22 ASN A 44 2.579 3.173 -13.103 1.00 62.12 H new ATOM 692 N LEU A 45 3.043 -2.015 -10.348 1.00 42.34 N ATOM 693 CA LEU A 45 2.801 -2.560 -9.017 1.00 11.02 C ATOM 694 C LEU A 45 3.277 -1.593 -7.937 1.00 42.04 C ATOM 695 O LEU A 45 4.468 -1.301 -7.835 1.00 64.43 O ATOM 696 CB LEU A 45 3.508 -3.907 -8.860 1.00 1.42 C ATOM 697 CG LEU A 45 3.369 -4.879 -10.032 1.00 22.42 C ATOM 698 CD1 LEU A 45 4.391 -6.000 -9.920 1.00 21.02 C ATOM 699 CD2 LEU A 45 1.958 -5.446 -10.089 1.00 62.23 C ATOM 0 H LEU A 45 3.947 -2.266 -10.748 1.00 42.34 H new ATOM 0 HA LEU A 45 1.727 -2.705 -8.900 1.00 11.02 H new ATOM 0 HB2 LEU A 45 4.569 -3.720 -8.693 1.00 1.42 H new ATOM 0 HB3 LEU A 45 3.125 -4.394 -7.963 1.00 1.42 H new ATOM 0 HG LEU A 45 3.558 -4.333 -10.956 1.00 22.42 H new ATOM 0 HD11 LEU A 45 4.277 -6.682 -10.763 1.00 21.02 H new ATOM 0 HD12 LEU A 45 5.396 -5.578 -9.928 1.00 21.02 H new ATOM 0 HD13 LEU A 45 4.233 -6.544 -8.989 1.00 21.02 H new ATOM 0 HD21 LEU A 45 1.877 -6.136 -10.929 1.00 62.23 H new ATOM 0 HD22 LEU A 45 1.741 -5.976 -9.162 1.00 62.23 H new ATOM 0 HD23 LEU A 45 1.244 -4.633 -10.217 1.00 62.23 H new ATOM 711 N GLN A 46 2.339 -1.102 -7.134 1.00 63.12 N ATOM 712 CA GLN A 46 2.664 -0.170 -6.062 1.00 31.41 C ATOM 713 C GLN A 46 1.943 -0.550 -4.773 1.00 11.43 C ATOM 714 O GLN A 46 0.997 -1.338 -4.788 1.00 35.23 O ATOM 715 CB GLN A 46 2.291 1.257 -6.467 1.00 25.40 C ATOM 716 CG GLN A 46 2.738 1.627 -7.872 1.00 1.23 C ATOM 717 CD GLN A 46 4.247 1.681 -8.009 1.00 2.23 C ATOM 718 OE1 GLN A 46 4.976 1.585 -7.021 1.00 11.23 O ATOM 719 NE2 GLN A 46 4.726 1.837 -9.237 1.00 52.34 N ATOM 0 H GLN A 46 1.348 -1.334 -7.206 1.00 63.12 H new ATOM 0 HA GLN A 46 3.738 -0.221 -5.885 1.00 31.41 H new ATOM 0 HB2 GLN A 46 1.210 1.375 -6.396 1.00 25.40 H new ATOM 0 HB3 GLN A 46 2.735 1.955 -5.758 1.00 25.40 H new ATOM 0 HG2 GLN A 46 2.339 0.900 -8.579 1.00 1.23 H new ATOM 0 HG3 GLN A 46 2.318 2.597 -8.139 1.00 1.23 H new ATOM 0 HE21 GLN A 46 4.087 1.912 -10.028 1.00 52.34 H new ATOM 0 HE22 GLN A 46 5.734 1.881 -9.390 1.00 52.34 H new ATOM 728 N CYS A 47 2.396 0.015 -3.658 1.00 24.21 N ATOM 729 CA CYS A 47 1.795 -0.265 -2.359 1.00 61.53 C ATOM 730 C CYS A 47 0.737 0.779 -2.014 1.00 71.03 C ATOM 731 O CYS A 47 1.058 1.938 -1.749 1.00 51.24 O ATOM 732 CB CYS A 47 2.871 -0.296 -1.273 1.00 52.01 C ATOM 733 SG CYS A 47 2.313 -1.014 0.306 1.00 54.12 S ATOM 0 H CYS A 47 3.178 0.670 -3.628 1.00 24.21 H new ATOM 0 HA CYS A 47 1.313 -1.241 -2.411 1.00 61.53 H new ATOM 0 HB2 CYS A 47 3.724 -0.867 -1.638 1.00 52.01 H new ATOM 0 HB3 CYS A 47 3.221 0.721 -1.094 1.00 52.01 H new ATOM 738 N ILE A 48 -0.523 0.359 -2.017 1.00 71.53 N ATOM 739 CA ILE A 48 -1.628 1.256 -1.704 1.00 14.14 C ATOM 740 C ILE A 48 -2.136 1.027 -0.284 1.00 61.51 C ATOM 741 O ILE A 48 -2.158 -0.104 0.205 1.00 65.01 O ATOM 742 CB ILE A 48 -2.797 1.078 -2.690 1.00 54.21 C ATOM 743 CG1 ILE A 48 -2.299 1.200 -4.132 1.00 54.20 C ATOM 744 CG2 ILE A 48 -3.887 2.102 -2.411 1.00 42.44 C ATOM 745 CD1 ILE A 48 -2.087 -0.133 -4.812 1.00 63.31 C ATOM 0 H ILE A 48 -0.804 -0.597 -2.233 1.00 71.53 H new ATOM 0 HA ILE A 48 -1.243 2.272 -1.791 1.00 14.14 H new ATOM 0 HB ILE A 48 -3.219 0.082 -2.554 1.00 54.21 H new ATOM 0 HG12 ILE A 48 -3.018 1.782 -4.708 1.00 54.20 H new ATOM 0 HG13 ILE A 48 -1.361 1.755 -4.138 1.00 54.20 H new ATOM 0 HG21 ILE A 48 -4.706 1.963 -3.116 1.00 42.44 H new ATOM 0 HG22 ILE A 48 -4.258 1.971 -1.394 1.00 42.44 H new ATOM 0 HG23 ILE A 48 -3.479 3.107 -2.522 1.00 42.44 H new ATOM 0 HD11 ILE A 48 -1.734 0.030 -5.830 1.00 63.31 H new ATOM 0 HD12 ILE A 48 -1.346 -0.710 -4.259 1.00 63.31 H new ATOM 0 HD13 ILE A 48 -3.028 -0.682 -4.838 1.00 63.31 H new ATOM 757 N CYS A 49 -2.547 2.106 0.374 1.00 64.22 N ATOM 758 CA CYS A 49 -3.056 2.023 1.737 1.00 42.10 C ATOM 759 C CYS A 49 -4.553 2.315 1.777 1.00 73.44 C ATOM 760 O CYS A 49 -5.064 3.104 0.980 1.00 32.41 O ATOM 761 CB CYS A 49 -2.310 3.005 2.643 1.00 21.24 C ATOM 762 SG CYS A 49 -0.506 3.023 2.394 1.00 70.21 S ATOM 0 H CYS A 49 -2.537 3.049 -0.016 1.00 64.22 H new ATOM 0 HA CYS A 49 -2.891 1.008 2.099 1.00 42.10 H new ATOM 0 HB2 CYS A 49 -2.700 4.008 2.472 1.00 21.24 H new ATOM 0 HB3 CYS A 49 -2.520 2.755 3.683 1.00 21.24 H new ATOM 767 N ASP A 50 -5.251 1.674 2.708 1.00 71.14 N ATOM 768 CA ASP A 50 -6.690 1.865 2.853 1.00 63.01 C ATOM 769 C ASP A 50 -7.058 2.141 4.307 1.00 44.11 C ATOM 770 O ASP A 50 -6.773 1.335 5.193 1.00 54.30 O ATOM 771 CB ASP A 50 -7.442 0.633 2.349 1.00 51.34 C ATOM 772 CG ASP A 50 -8.947 0.817 2.390 1.00 50.24 C ATOM 773 OD1 ASP A 50 -9.556 0.499 3.432 1.00 25.42 O ATOM 774 OD2 ASP A 50 -9.515 1.279 1.379 1.00 41.15 O ATOM 0 H ASP A 50 -4.844 1.017 3.374 1.00 71.14 H new ATOM 0 HA ASP A 50 -6.979 2.728 2.254 1.00 63.01 H new ATOM 0 HB2 ASP A 50 -7.133 0.415 1.327 1.00 51.34 H new ATOM 0 HB3 ASP A 50 -7.168 -0.230 2.956 1.00 51.34 H new ATOM 779 N TYR A 51 -7.688 3.285 4.544 1.00 12.42 N ATOM 780 CA TYR A 51 -8.092 3.670 5.892 1.00 43.21 C ATOM 781 C TYR A 51 -9.596 3.916 5.961 1.00 41.14 C ATOM 782 O TYR A 51 -10.116 4.842 5.336 1.00 22.23 O ATOM 783 CB TYR A 51 -7.338 4.925 6.334 1.00 42.51 C ATOM 784 CG TYR A 51 -7.524 5.261 7.797 1.00 75.45 C ATOM 785 CD1 TYR A 51 -7.495 4.267 8.766 1.00 20.33 C ATOM 786 CD2 TYR A 51 -7.729 6.572 8.209 1.00 72.12 C ATOM 787 CE1 TYR A 51 -7.666 4.568 10.104 1.00 43.21 C ATOM 788 CE2 TYR A 51 -7.899 6.883 9.543 1.00 32.24 C ATOM 789 CZ TYR A 51 -7.867 5.877 10.488 1.00 12.50 C ATOM 790 OH TYR A 51 -8.036 6.182 11.819 1.00 71.13 O ATOM 0 H TYR A 51 -7.930 3.963 3.821 1.00 12.42 H new ATOM 0 HA TYR A 51 -7.845 2.850 6.566 1.00 43.21 H new ATOM 0 HB2 TYR A 51 -6.275 4.789 6.134 1.00 42.51 H new ATOM 0 HB3 TYR A 51 -7.671 5.770 5.731 1.00 42.51 H new ATOM 0 HD1 TYR A 51 -7.336 3.241 8.469 1.00 20.33 H new ATOM 0 HD2 TYR A 51 -7.756 7.362 7.473 1.00 72.12 H new ATOM 0 HE1 TYR A 51 -7.642 3.782 10.845 1.00 43.21 H new ATOM 0 HE2 TYR A 51 -8.056 7.908 9.846 1.00 32.24 H new ATOM 0 HH TYR A 51 -8.165 7.148 11.919 1.00 71.13 H new ATOM 800 N CYS A 52 -10.291 3.080 6.726 1.00 44.42 N ATOM 801 CA CYS A 52 -11.735 3.205 6.879 1.00 72.23 C ATOM 802 C CYS A 52 -12.088 3.839 8.221 1.00 73.11 C ATOM 803 O CYS A 52 -11.222 4.033 9.072 1.00 3.13 O ATOM 804 CB CYS A 52 -12.402 1.833 6.759 1.00 62.42 C ATOM 805 SG CYS A 52 -12.415 1.157 5.067 1.00 45.20 S ATOM 0 H CYS A 52 -9.877 2.309 7.249 1.00 44.42 H new ATOM 0 HA CYS A 52 -12.105 3.852 6.084 1.00 72.23 H new ATOM 0 HB2 CYS A 52 -11.886 1.132 7.415 1.00 62.42 H new ATOM 0 HB3 CYS A 52 -13.429 1.908 7.117 1.00 62.42 H new ATOM 810 N GLU A 53 -13.366 4.157 8.402 1.00 60.51 N ATOM 811 CA GLU A 53 -13.832 4.768 9.641 1.00 42.44 C ATOM 812 C GLU A 53 -15.056 4.037 10.182 1.00 75.22 C ATOM 813 O GLU A 53 -16.138 4.095 9.597 1.00 42.25 O ATOM 814 CB GLU A 53 -14.167 6.244 9.412 1.00 3.14 C ATOM 815 CG GLU A 53 -12.955 7.160 9.473 1.00 61.01 C ATOM 816 CD GLU A 53 -13.335 8.622 9.611 1.00 61.42 C ATOM 817 OE1 GLU A 53 -13.713 9.034 10.727 1.00 4.12 O ATOM 818 OE2 GLU A 53 -13.253 9.353 8.602 1.00 72.44 O ATOM 0 H GLU A 53 -14.096 4.002 7.707 1.00 60.51 H new ATOM 0 HA GLU A 53 -13.031 4.693 10.377 1.00 42.44 H new ATOM 0 HB2 GLU A 53 -14.645 6.353 8.439 1.00 3.14 H new ATOM 0 HB3 GLU A 53 -14.892 6.564 10.161 1.00 3.14 H new ATOM 0 HG2 GLU A 53 -12.327 6.870 10.316 1.00 61.01 H new ATOM 0 HG3 GLU A 53 -12.358 7.027 8.571 1.00 61.01 H new ATOM 825 N TYR A 54 -14.878 3.347 11.303 1.00 61.01 N ATOM 826 CA TYR A 54 -15.966 2.600 11.923 1.00 12.02 C ATOM 827 C TYR A 54 -16.816 3.508 12.806 1.00 52.04 C ATOM 828 O TYR A 54 -16.520 3.700 13.984 1.00 20.04 O ATOM 829 CB TYR A 54 -15.411 1.440 12.751 1.00 0.42 C ATOM 830 CG TYR A 54 -15.019 0.237 11.922 1.00 13.51 C ATOM 831 CD1 TYR A 54 -15.982 -0.527 11.273 1.00 43.43 C ATOM 832 CD2 TYR A 54 -13.687 -0.134 11.787 1.00 54.32 C ATOM 833 CE1 TYR A 54 -15.628 -1.626 10.516 1.00 52.32 C ATOM 834 CE2 TYR A 54 -13.326 -1.232 11.031 1.00 45.43 C ATOM 835 CZ TYR A 54 -14.299 -1.975 10.398 1.00 40.54 C ATOM 836 OH TYR A 54 -13.944 -3.069 9.642 1.00 4.14 O ATOM 0 H TYR A 54 -13.990 3.289 11.801 1.00 61.01 H new ATOM 0 HA TYR A 54 -16.597 2.201 11.129 1.00 12.02 H new ATOM 0 HB2 TYR A 54 -14.540 1.786 13.308 1.00 0.42 H new ATOM 0 HB3 TYR A 54 -16.159 1.137 13.484 1.00 0.42 H new ATOM 0 HD1 TYR A 54 -17.024 -0.257 11.362 1.00 43.43 H new ATOM 0 HD2 TYR A 54 -12.921 0.446 12.281 1.00 54.32 H new ATOM 0 HE1 TYR A 54 -16.388 -2.210 10.019 1.00 52.32 H new ATOM 0 HE2 TYR A 54 -12.286 -1.507 10.936 1.00 45.43 H new ATOM 0 HH TYR A 54 -12.970 -3.177 9.661 1.00 4.14 H new TER 846 TYR A 54