USER MOD reduce.3.24.130724 H: found=0, std=0, add=403, rem=0, adj=14 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 23 ASN : amide:sc= -1.33 K(o=-1.3,f=-2.7) USER MOD Set 1.2: A 27 LYS NZ :NH3+ 166:sc= 0 (180deg=0) USER MOD Set 2.1: A 4 LYS NZ :NH3+ -173:sc= -0.0153 (180deg=-0.033) USER MOD Set 2.2: A 30 LYS NZ :NH3+ -147:sc= -0.508 (180deg=-0.775) USER MOD Single : A 6 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0422) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.188 K(o=-0.19,f=-1.1) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0632) USER MOD Single : A 17 GLN : amide:sc= -0.0362 K(o=-0.036,f=-1.5!) USER MOD Single : A 20 ASN : amide:sc= -0.368 K(o=-0.37,f=-1.9) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 HIS : no HD1:sc= -0.234 X(o=-0.23,f=-0.063) 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+ 150:sc= -0.265 (180deg=-1.34!) USER MOD Single : A 44 ASN : amide:sc= -0.195 K(o=-0.2,f=-2) USER MOD Single : A 46 GLN : amide:sc= -2.36 K(o=-2.4,f=-4.5!) 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 -17.025 4.576 3.467 1.00 22.22 N ATOM 2 CA ASP A 2 -16.622 5.709 4.293 1.00 64.31 C ATOM 3 C ASP A 2 -15.134 5.636 4.625 1.00 14.54 C ATOM 4 O ASP A 2 -14.714 6.003 5.723 1.00 72.50 O ATOM 5 CB ASP A 2 -17.443 5.745 5.583 1.00 11.21 C ATOM 6 CG ASP A 2 -17.358 4.447 6.361 1.00 72.41 C ATOM 7 OD1 ASP A 2 -17.952 3.444 5.910 1.00 43.53 O ATOM 8 OD2 ASP A 2 -16.697 4.432 7.420 1.00 32.11 O ATOM 0 HA ASP A 2 -16.807 6.623 3.728 1.00 64.31 H new ATOM 0 HB2 ASP A 2 -17.092 6.565 6.210 1.00 11.21 H new ATOM 0 HB3 ASP A 2 -18.485 5.952 5.341 1.00 11.21 H new ATOM 13 N CYS A 3 -14.342 5.163 3.670 1.00 51.44 N ATOM 14 CA CYS A 3 -12.902 5.042 3.860 1.00 64.33 C ATOM 15 C CYS A 3 -12.144 5.706 2.713 1.00 65.42 C ATOM 16 O CYS A 3 -12.742 6.150 1.733 1.00 41.11 O ATOM 17 CB CYS A 3 -12.502 3.568 3.964 1.00 51.33 C ATOM 18 SG CYS A 3 -13.568 2.585 5.066 1.00 40.32 S ATOM 0 H CYS A 3 -14.673 4.857 2.755 1.00 51.44 H new ATOM 0 HA CYS A 3 -12.639 5.550 4.788 1.00 64.33 H new ATOM 0 HB2 CYS A 3 -12.522 3.126 2.968 1.00 51.33 H new ATOM 0 HB3 CYS A 3 -11.474 3.506 4.320 1.00 51.33 H new ATOM 23 N LYS A 4 -10.823 5.769 2.843 1.00 1.22 N ATOM 24 CA LYS A 4 -9.981 6.376 1.819 1.00 2.31 C ATOM 25 C LYS A 4 -8.842 5.441 1.426 1.00 52.13 C ATOM 26 O LYS A 4 -8.464 4.554 2.190 1.00 24.22 O ATOM 27 CB LYS A 4 -9.414 7.707 2.319 1.00 25.54 C ATOM 28 CG LYS A 4 -9.005 7.681 3.782 1.00 42.44 C ATOM 29 CD LYS A 4 -8.498 9.038 4.243 1.00 63.45 C ATOM 30 CE LYS A 4 -7.127 9.347 3.661 1.00 45.21 C ATOM 31 NZ LYS A 4 -6.029 8.822 4.521 1.00 62.25 N ATOM 0 H LYS A 4 -10.312 5.407 3.648 1.00 1.22 H new ATOM 0 HA LYS A 4 -10.597 6.558 0.939 1.00 2.31 H new ATOM 0 HB2 LYS A 4 -8.549 7.975 1.713 1.00 25.54 H new ATOM 0 HB3 LYS A 4 -10.160 8.488 2.172 1.00 25.54 H new ATOM 0 HG2 LYS A 4 -9.856 7.383 4.394 1.00 42.44 H new ATOM 0 HG3 LYS A 4 -8.228 6.931 3.930 1.00 42.44 H new ATOM 0 HD2 LYS A 4 -9.204 9.812 3.944 1.00 63.45 H new ATOM 0 HD3 LYS A 4 -8.445 9.057 5.332 1.00 63.45 H new ATOM 0 HE2 LYS A 4 -7.048 8.911 2.665 1.00 45.21 H new ATOM 0 HE3 LYS A 4 -7.015 10.425 3.547 1.00 45.21 H new ATOM 0 HZ1 LYS A 4 -5.113 9.153 4.156 1.00 62.25 H new ATOM 0 HZ2 LYS A 4 -6.157 9.164 5.495 1.00 62.25 H new ATOM 0 HZ3 LYS A 4 -6.049 7.782 4.513 1.00 62.25 H new ATOM 45 N ARG A 5 -8.299 5.648 0.231 1.00 41.41 N ATOM 46 CA ARG A 5 -7.202 4.824 -0.263 1.00 72.51 C ATOM 47 C ARG A 5 -6.254 5.644 -1.133 1.00 0.11 C ATOM 48 O ARG A 5 -6.681 6.538 -1.864 1.00 10.20 O ATOM 49 CB ARG A 5 -7.747 3.638 -1.062 1.00 75.11 C ATOM 50 CG ARG A 5 -8.737 4.037 -2.146 1.00 24.30 C ATOM 51 CD ARG A 5 -8.024 4.499 -3.407 1.00 70.34 C ATOM 52 NE ARG A 5 -8.573 3.873 -4.607 1.00 23.20 N ATOM 53 CZ ARG A 5 -7.935 3.830 -5.771 1.00 21.14 C ATOM 54 NH1 ARG A 5 -6.732 4.374 -5.892 1.00 70.25 N ATOM 55 NH2 ARG A 5 -8.500 3.242 -6.817 1.00 71.33 N ATOM 0 H ARG A 5 -8.601 6.379 -0.413 1.00 41.41 H new ATOM 0 HA ARG A 5 -6.646 4.450 0.597 1.00 72.51 H new ATOM 0 HB2 ARG A 5 -6.914 3.106 -1.521 1.00 75.11 H new ATOM 0 HB3 ARG A 5 -8.232 2.942 -0.378 1.00 75.11 H new ATOM 0 HG2 ARG A 5 -9.382 3.190 -2.381 1.00 24.30 H new ATOM 0 HG3 ARG A 5 -9.380 4.836 -1.777 1.00 24.30 H new ATOM 0 HD2 ARG A 5 -8.106 5.582 -3.493 1.00 70.34 H new ATOM 0 HD3 ARG A 5 -6.962 4.265 -3.329 1.00 70.34 H new ATOM 0 HE ARG A 5 -9.497 3.445 -4.548 1.00 23.20 H new ATOM 0 HH11 ARG A 5 -6.294 4.827 -5.090 1.00 70.25 H new ATOM 0 HH12 ARG A 5 -6.244 4.339 -6.787 1.00 70.25 H new ATOM 0 HH21 ARG A 5 -9.425 2.822 -6.728 1.00 71.33 H new ATOM 0 HH22 ARG A 5 -8.009 3.210 -7.711 1.00 71.33 H new ATOM 69 N LYS A 6 -4.965 5.333 -1.049 1.00 43.31 N ATOM 70 CA LYS A 6 -3.955 6.041 -1.827 1.00 60.53 C ATOM 71 C LYS A 6 -2.778 5.125 -2.149 1.00 5.44 C ATOM 72 O LYS A 6 -2.432 4.244 -1.363 1.00 60.21 O ATOM 73 CB LYS A 6 -3.465 7.273 -1.066 1.00 5.52 C ATOM 74 CG LYS A 6 -2.277 7.960 -1.720 1.00 34.41 C ATOM 75 CD LYS A 6 -2.065 9.357 -1.162 1.00 65.40 C ATOM 76 CE LYS A 6 -3.080 10.341 -1.722 1.00 51.24 C ATOM 77 NZ LYS A 6 -2.773 10.714 -3.131 1.00 31.21 N ATOM 0 H LYS A 6 -4.595 4.595 -0.450 1.00 43.31 H new ATOM 0 HA LYS A 6 -4.411 6.361 -2.764 1.00 60.53 H new ATOM 0 HB2 LYS A 6 -4.285 7.986 -0.980 1.00 5.52 H new ATOM 0 HB3 LYS A 6 -3.191 6.979 -0.053 1.00 5.52 H new ATOM 0 HG2 LYS A 6 -1.378 7.364 -1.562 1.00 34.41 H new ATOM 0 HG3 LYS A 6 -2.436 8.017 -2.797 1.00 34.41 H new ATOM 0 HD2 LYS A 6 -2.143 9.331 -0.075 1.00 65.40 H new ATOM 0 HD3 LYS A 6 -1.057 9.696 -1.401 1.00 65.40 H new ATOM 0 HE2 LYS A 6 -4.077 9.903 -1.671 1.00 51.24 H new ATOM 0 HE3 LYS A 6 -3.095 11.239 -1.104 1.00 51.24 H new ATOM 0 HZ1 LYS A 6 -3.392 11.496 -3.426 1.00 31.21 H new ATOM 0 HZ2 LYS A 6 -1.780 11.013 -3.202 1.00 31.21 H new ATOM 0 HZ3 LYS A 6 -2.933 9.894 -3.750 1.00 31.21 H new ATOM 91 N VAL A 7 -2.164 5.343 -3.308 1.00 40.45 N ATOM 92 CA VAL A 7 -1.023 4.540 -3.732 1.00 74.32 C ATOM 93 C VAL A 7 0.292 5.223 -3.376 1.00 55.54 C ATOM 94 O VAL A 7 0.433 6.437 -3.525 1.00 4.21 O ATOM 95 CB VAL A 7 -1.057 4.274 -5.249 1.00 32.31 C ATOM 96 CG1 VAL A 7 -1.108 5.583 -6.020 1.00 44.43 C ATOM 97 CG2 VAL A 7 0.145 3.443 -5.670 1.00 21.22 C ATOM 0 H VAL A 7 -2.438 6.069 -3.970 1.00 40.45 H new ATOM 0 HA VAL A 7 -1.090 3.590 -3.202 1.00 74.32 H new ATOM 0 HB VAL A 7 -1.960 3.709 -5.482 1.00 32.31 H new ATOM 0 HG11 VAL A 7 -1.131 5.375 -7.090 1.00 44.43 H new ATOM 0 HG12 VAL A 7 -2.004 6.136 -5.738 1.00 44.43 H new ATOM 0 HG13 VAL A 7 -0.225 6.178 -5.786 1.00 44.43 H new ATOM 0 HG21 VAL A 7 0.105 3.264 -6.745 1.00 21.22 H new ATOM 0 HG22 VAL A 7 1.062 3.979 -5.425 1.00 21.22 H new ATOM 0 HG23 VAL A 7 0.131 2.489 -5.143 1.00 21.22 H new ATOM 107 N TYR A 8 1.253 4.435 -2.906 1.00 13.31 N ATOM 108 CA TYR A 8 2.557 4.965 -2.526 1.00 61.52 C ATOM 109 C TYR A 8 3.595 4.683 -3.608 1.00 44.21 C ATOM 110 O TYR A 8 4.457 3.820 -3.446 1.00 62.11 O ATOM 111 CB TYR A 8 3.011 4.357 -1.198 1.00 74.31 C ATOM 112 CG TYR A 8 3.764 5.326 -0.314 1.00 74.34 C ATOM 113 CD1 TYR A 8 4.725 6.178 -0.844 1.00 33.33 C ATOM 114 CD2 TYR A 8 3.511 5.391 1.051 1.00 64.25 C ATOM 115 CE1 TYR A 8 5.415 7.064 -0.040 1.00 31.41 C ATOM 116 CE2 TYR A 8 4.196 6.275 1.862 1.00 53.52 C ATOM 117 CZ TYR A 8 5.147 7.109 1.312 1.00 42.40 C ATOM 118 OH TYR A 8 5.832 7.991 2.117 1.00 55.52 O ATOM 0 H TYR A 8 1.153 3.428 -2.779 1.00 13.31 H new ATOM 0 HA TYR A 8 2.462 6.045 -2.410 1.00 61.52 H new ATOM 0 HB2 TYR A 8 2.138 3.990 -0.659 1.00 74.31 H new ATOM 0 HB3 TYR A 8 3.646 3.495 -1.401 1.00 74.31 H new ATOM 0 HD1 TYR A 8 4.936 6.147 -1.903 1.00 33.33 H new ATOM 0 HD2 TYR A 8 2.767 4.740 1.485 1.00 64.25 H new ATOM 0 HE1 TYR A 8 6.160 7.718 -0.468 1.00 31.41 H new ATOM 0 HE2 TYR A 8 3.988 6.313 2.921 1.00 53.52 H new ATOM 0 HH TYR A 8 5.524 7.897 3.042 1.00 55.52 H new ATOM 128 N GLU A 9 3.505 5.419 -4.712 1.00 33.50 N ATOM 129 CA GLU A 9 4.435 5.247 -5.822 1.00 3.32 C ATOM 130 C GLU A 9 5.836 5.713 -5.433 1.00 65.34 C ATOM 131 O GLU A 9 6.808 5.447 -6.139 1.00 50.22 O ATOM 132 CB GLU A 9 3.951 6.024 -7.048 1.00 14.13 C ATOM 133 CG GLU A 9 4.049 7.532 -6.891 1.00 2.04 C ATOM 134 CD GLU A 9 3.381 8.282 -8.028 1.00 33.04 C ATOM 135 OE1 GLU A 9 3.020 7.634 -9.033 1.00 50.11 O ATOM 136 OE2 GLU A 9 3.219 9.514 -7.912 1.00 53.30 O ATOM 0 H GLU A 9 2.798 6.139 -4.861 1.00 33.50 H new ATOM 0 HA GLU A 9 4.477 4.186 -6.067 1.00 3.32 H new ATOM 0 HB2 GLU A 9 4.536 5.719 -7.915 1.00 14.13 H new ATOM 0 HB3 GLU A 9 2.915 5.755 -7.252 1.00 14.13 H new ATOM 0 HG2 GLU A 9 3.589 7.826 -5.947 1.00 2.04 H new ATOM 0 HG3 GLU A 9 5.099 7.820 -6.838 1.00 2.04 H new ATOM 143 N ASN A 10 5.930 6.408 -4.305 1.00 4.11 N ATOM 144 CA ASN A 10 7.211 6.912 -3.822 1.00 64.21 C ATOM 145 C ASN A 10 7.968 5.829 -3.056 1.00 40.13 C ATOM 146 O ASN A 10 9.184 5.913 -2.882 1.00 31.34 O ATOM 147 CB ASN A 10 6.998 8.132 -2.924 1.00 73.03 C ATOM 148 CG ASN A 10 7.418 9.425 -3.596 1.00 64.03 C ATOM 149 OD1 ASN A 10 8.381 9.454 -4.363 1.00 32.22 O ATOM 150 ND2 ASN A 10 6.698 10.502 -3.310 1.00 31.41 N ATOM 0 H ASN A 10 5.135 6.635 -3.708 1.00 4.11 H new ATOM 0 HA ASN A 10 7.806 7.205 -4.687 1.00 64.21 H new ATOM 0 HB2 ASN A 10 5.946 8.196 -2.646 1.00 73.03 H new ATOM 0 HB3 ASN A 10 7.565 8.004 -2.002 1.00 73.03 H new ATOM 0 HD21 ASN A 10 6.934 11.400 -3.732 1.00 31.41 H new ATOM 0 HD22 ASN A 10 5.908 10.432 -2.669 1.00 31.41 H new ATOM 157 N TYR A 11 7.240 4.815 -2.604 1.00 32.21 N ATOM 158 CA TYR A 11 7.841 3.717 -1.857 1.00 62.01 C ATOM 159 C TYR A 11 8.407 2.660 -2.801 1.00 32.02 C ATOM 160 O TYR A 11 7.996 2.537 -3.955 1.00 54.30 O ATOM 161 CB TYR A 11 6.809 3.082 -0.923 1.00 51.31 C ATOM 162 CG TYR A 11 7.042 3.392 0.538 1.00 3.42 C ATOM 163 CD1 TYR A 11 7.363 4.680 0.953 1.00 31.40 C ATOM 164 CD2 TYR A 11 6.941 2.399 1.504 1.00 11.30 C ATOM 165 CE1 TYR A 11 7.577 4.967 2.287 1.00 42.23 C ATOM 166 CE2 TYR A 11 7.152 2.678 2.841 1.00 10.00 C ATOM 167 CZ TYR A 11 7.470 3.963 3.227 1.00 3.33 C ATOM 168 OH TYR A 11 7.683 4.246 4.557 1.00 54.22 O ATOM 0 H TYR A 11 6.233 4.730 -2.742 1.00 32.21 H new ATOM 0 HA TYR A 11 8.659 4.122 -1.262 1.00 62.01 H new ATOM 0 HB2 TYR A 11 5.815 3.428 -1.205 1.00 51.31 H new ATOM 0 HB3 TYR A 11 6.822 2.001 -1.063 1.00 51.31 H new ATOM 0 HD1 TYR A 11 7.446 5.469 0.220 1.00 31.40 H new ATOM 0 HD2 TYR A 11 6.693 1.391 1.205 1.00 11.30 H new ATOM 0 HE1 TYR A 11 7.827 5.972 2.593 1.00 42.23 H new ATOM 0 HE2 TYR A 11 7.068 1.894 3.579 1.00 10.00 H new ATOM 0 HH TYR A 11 7.568 3.430 5.088 1.00 54.22 H new ATOM 178 N PRO A 12 9.374 1.877 -2.299 1.00 63.24 N ATOM 179 CA PRO A 12 10.017 0.816 -3.080 1.00 30.13 C ATOM 180 C PRO A 12 9.077 -0.353 -3.353 1.00 71.44 C ATOM 181 O PRO A 12 8.471 -0.904 -2.434 1.00 55.43 O ATOM 182 CB PRO A 12 11.177 0.371 -2.184 1.00 42.52 C ATOM 183 CG PRO A 12 10.745 0.721 -0.803 1.00 2.42 C ATOM 184 CD PRO A 12 9.913 1.967 -0.932 1.00 22.10 C ATOM 0 HA PRO A 12 10.329 1.166 -4.064 1.00 30.13 H new ATOM 0 HB2 PRO A 12 11.364 -0.698 -2.281 1.00 42.52 H new ATOM 0 HB3 PRO A 12 12.102 0.882 -2.451 1.00 42.52 H new ATOM 0 HG2 PRO A 12 10.168 -0.089 -0.358 1.00 2.42 H new ATOM 0 HG3 PRO A 12 11.606 0.892 -0.156 1.00 2.42 H new ATOM 0 HD2 PRO A 12 9.117 1.998 -0.188 1.00 22.10 H new ATOM 0 HD3 PRO A 12 10.513 2.867 -0.795 1.00 22.10 H new ATOM 192 N VAL A 13 8.961 -0.729 -4.623 1.00 4.20 N ATOM 193 CA VAL A 13 8.096 -1.834 -5.019 1.00 10.44 C ATOM 194 C VAL A 13 8.639 -3.164 -4.510 1.00 72.32 C ATOM 195 O VAL A 13 7.912 -4.155 -4.438 1.00 65.43 O ATOM 196 CB VAL A 13 7.941 -1.905 -6.549 1.00 21.43 C ATOM 197 CG1 VAL A 13 6.926 -2.971 -6.934 1.00 14.25 C ATOM 198 CG2 VAL A 13 7.540 -0.549 -7.108 1.00 54.31 C ATOM 0 H VAL A 13 9.456 -0.284 -5.396 1.00 4.20 H new ATOM 0 HA VAL A 13 7.119 -1.649 -4.572 1.00 10.44 H new ATOM 0 HB VAL A 13 8.903 -2.180 -6.981 1.00 21.43 H new ATOM 0 HG11 VAL A 13 6.830 -3.007 -8.019 1.00 14.25 H new ATOM 0 HG12 VAL A 13 7.261 -3.941 -6.567 1.00 14.25 H new ATOM 0 HG13 VAL A 13 5.959 -2.730 -6.492 1.00 14.25 H new ATOM 0 HG21 VAL A 13 7.435 -0.618 -8.191 1.00 54.31 H new ATOM 0 HG22 VAL A 13 6.590 -0.241 -6.670 1.00 54.31 H new ATOM 0 HG23 VAL A 13 8.307 0.186 -6.864 1.00 54.31 H new ATOM 208 N SER A 14 9.921 -3.180 -4.160 1.00 0.45 N ATOM 209 CA SER A 14 10.563 -4.390 -3.661 1.00 33.12 C ATOM 210 C SER A 14 9.821 -4.936 -2.443 1.00 65.11 C ATOM 211 O SER A 14 9.819 -6.141 -2.192 1.00 31.32 O ATOM 212 CB SER A 14 12.022 -4.107 -3.298 1.00 73.44 C ATOM 213 OG SER A 14 12.750 -5.313 -3.135 1.00 51.11 O ATOM 0 H SER A 14 10.536 -2.368 -4.213 1.00 0.45 H new ATOM 0 HA SER A 14 10.532 -5.140 -4.451 1.00 33.12 H new ATOM 0 HB2 SER A 14 12.484 -3.502 -4.079 1.00 73.44 H new ATOM 0 HB3 SER A 14 12.065 -3.525 -2.377 1.00 73.44 H new ATOM 0 HG SER A 14 13.680 -5.105 -2.905 1.00 51.11 H new ATOM 219 N LYS A 15 9.193 -4.040 -1.691 1.00 11.14 N ATOM 220 CA LYS A 15 8.447 -4.428 -0.499 1.00 73.55 C ATOM 221 C LYS A 15 7.115 -5.071 -0.877 1.00 45.34 C ATOM 222 O LYS A 15 6.537 -5.828 -0.098 1.00 41.10 O ATOM 223 CB LYS A 15 8.202 -3.211 0.395 1.00 52.23 C ATOM 224 CG LYS A 15 9.464 -2.427 0.712 1.00 34.15 C ATOM 225 CD LYS A 15 10.503 -3.297 1.399 1.00 43.21 C ATOM 226 CE LYS A 15 11.333 -2.496 2.390 1.00 64.04 C ATOM 227 NZ LYS A 15 12.109 -1.416 1.718 1.00 21.13 N ATOM 0 H LYS A 15 9.185 -3.039 -1.885 1.00 11.14 H new ATOM 0 HA LYS A 15 9.042 -5.159 0.049 1.00 73.55 H new ATOM 0 HB2 LYS A 15 7.486 -2.550 -0.093 1.00 52.23 H new ATOM 0 HB3 LYS A 15 7.745 -3.542 1.328 1.00 52.23 H new ATOM 0 HG2 LYS A 15 9.881 -2.019 -0.209 1.00 34.15 H new ATOM 0 HG3 LYS A 15 9.216 -1.580 1.352 1.00 34.15 H new ATOM 0 HD2 LYS A 15 10.007 -4.117 1.918 1.00 43.21 H new ATOM 0 HD3 LYS A 15 11.158 -3.743 0.651 1.00 43.21 H new ATOM 0 HE2 LYS A 15 10.677 -2.058 3.142 1.00 64.04 H new ATOM 0 HE3 LYS A 15 12.018 -3.163 2.913 1.00 64.04 H new ATOM 0 HZ1 LYS A 15 12.798 -1.016 2.387 1.00 21.13 H new ATOM 0 HZ2 LYS A 15 12.612 -1.809 0.897 1.00 21.13 H new ATOM 0 HZ3 LYS A 15 11.460 -0.668 1.401 1.00 21.13 H new ATOM 241 N CYS A 16 6.637 -4.765 -2.078 1.00 74.33 N ATOM 242 CA CYS A 16 5.374 -5.314 -2.560 1.00 43.34 C ATOM 243 C CYS A 16 5.355 -6.834 -2.427 1.00 14.44 C ATOM 244 O CYS A 16 4.308 -7.430 -2.176 1.00 42.02 O ATOM 245 CB CYS A 16 5.146 -4.916 -4.020 1.00 63.25 C ATOM 246 SG CYS A 16 3.593 -5.551 -4.730 1.00 24.10 S ATOM 0 H CYS A 16 7.104 -4.140 -2.735 1.00 74.33 H new ATOM 0 HA CYS A 16 4.571 -4.904 -1.948 1.00 43.34 H new ATOM 0 HB2 CYS A 16 5.149 -3.828 -4.094 1.00 63.25 H new ATOM 0 HB3 CYS A 16 5.982 -5.278 -4.619 1.00 63.25 H new ATOM 251 N GLN A 17 6.519 -7.452 -2.595 1.00 34.15 N ATOM 252 CA GLN A 17 6.635 -8.902 -2.492 1.00 52.13 C ATOM 253 C GLN A 17 6.102 -9.398 -1.153 1.00 12.15 C ATOM 254 O GLN A 17 5.663 -10.543 -1.032 1.00 52.44 O ATOM 255 CB GLN A 17 8.093 -9.332 -2.665 1.00 41.31 C ATOM 256 CG GLN A 17 8.728 -8.827 -3.951 1.00 32.32 C ATOM 257 CD GLN A 17 10.022 -9.542 -4.282 1.00 64.24 C ATOM 258 OE1 GLN A 17 10.293 -10.629 -3.773 1.00 30.34 O ATOM 259 NE2 GLN A 17 10.832 -8.934 -5.141 1.00 40.14 N ATOM 0 H GLN A 17 7.395 -6.972 -2.803 1.00 34.15 H new ATOM 0 HA GLN A 17 6.036 -9.346 -3.287 1.00 52.13 H new ATOM 0 HB2 GLN A 17 8.673 -8.969 -1.816 1.00 41.31 H new ATOM 0 HB3 GLN A 17 8.147 -10.421 -2.646 1.00 41.31 H new ATOM 0 HG2 GLN A 17 8.025 -8.956 -4.774 1.00 32.32 H new ATOM 0 HG3 GLN A 17 8.921 -7.758 -3.861 1.00 32.32 H new ATOM 0 HE21 GLN A 17 10.569 -8.033 -5.540 1.00 40.14 H new ATOM 0 HE22 GLN A 17 11.717 -9.368 -5.402 1.00 40.14 H new ATOM 268 N LEU A 18 6.142 -8.530 -0.147 1.00 63.15 N ATOM 269 CA LEU A 18 5.663 -8.880 1.185 1.00 1.03 C ATOM 270 C LEU A 18 4.305 -8.244 1.460 1.00 3.51 C ATOM 271 O LEU A 18 4.083 -7.073 1.151 1.00 22.13 O ATOM 272 CB LEU A 18 6.672 -8.433 2.245 1.00 61.10 C ATOM 273 CG LEU A 18 8.090 -8.985 2.097 1.00 42.33 C ATOM 274 CD1 LEU A 18 9.076 -8.145 2.893 1.00 1.11 C ATOM 275 CD2 LEU A 18 8.146 -10.440 2.541 1.00 50.55 C ATOM 0 H LEU A 18 6.501 -7.579 -0.229 1.00 63.15 H new ATOM 0 HA LEU A 18 5.552 -9.963 1.231 1.00 1.03 H new ATOM 0 HB2 LEU A 18 6.724 -7.344 2.232 1.00 61.10 H new ATOM 0 HB3 LEU A 18 6.292 -8.722 3.225 1.00 61.10 H new ATOM 0 HG LEU A 18 8.369 -8.936 1.045 1.00 42.33 H new ATOM 0 HD11 LEU A 18 10.080 -8.553 2.775 1.00 1.11 H new ATOM 0 HD12 LEU A 18 9.057 -7.118 2.528 1.00 1.11 H new ATOM 0 HD13 LEU A 18 8.799 -8.161 3.947 1.00 1.11 H new ATOM 0 HD21 LEU A 18 9.163 -10.816 2.429 1.00 50.55 H new ATOM 0 HD22 LEU A 18 7.846 -10.513 3.586 1.00 50.55 H new ATOM 0 HD23 LEU A 18 7.470 -11.034 1.927 1.00 50.55 H new ATOM 287 N ALA A 19 3.400 -9.022 2.043 1.00 10.01 N ATOM 288 CA ALA A 19 2.064 -8.533 2.364 1.00 60.11 C ATOM 289 C ALA A 19 2.016 -7.950 3.772 1.00 61.42 C ATOM 290 O ALA A 19 1.238 -7.039 4.051 1.00 75.05 O ATOM 291 CB ALA A 19 1.043 -9.652 2.218 1.00 22.44 C ATOM 0 H ALA A 19 3.567 -9.994 2.303 1.00 10.01 H new ATOM 0 HA ALA A 19 1.817 -7.737 1.661 1.00 60.11 H new ATOM 0 HB1 ALA A 19 0.050 -9.273 2.461 1.00 22.44 H new ATOM 0 HB2 ALA A 19 1.050 -10.019 1.192 1.00 22.44 H new ATOM 0 HB3 ALA A 19 1.296 -10.466 2.897 1.00 22.44 H new ATOM 297 N ASN A 20 2.854 -8.483 4.656 1.00 14.51 N ATOM 298 CA ASN A 20 2.905 -8.014 6.037 1.00 73.40 C ATOM 299 C ASN A 20 3.725 -6.733 6.147 1.00 55.00 C ATOM 300 O ASN A 20 3.584 -5.976 7.107 1.00 3.51 O ATOM 301 CB ASN A 20 3.502 -9.095 6.940 1.00 3.14 C ATOM 302 CG ASN A 20 4.952 -9.390 6.607 1.00 23.35 C ATOM 303 OD1 ASN A 20 5.832 -8.558 6.825 1.00 64.42 O ATOM 304 ND2 ASN A 20 5.206 -10.581 6.077 1.00 11.10 N ATOM 0 H ASN A 20 3.505 -9.238 4.442 1.00 14.51 H new ATOM 0 HA ASN A 20 1.887 -7.800 6.361 1.00 73.40 H new ATOM 0 HB2 ASN A 20 3.428 -8.777 7.980 1.00 3.14 H new ATOM 0 HB3 ASN A 20 2.917 -10.009 6.844 1.00 3.14 H new ATOM 0 HD21 ASN A 20 6.163 -10.837 5.833 1.00 11.10 H new ATOM 0 HD22 ASN A 20 4.444 -11.240 5.914 1.00 11.10 H new ATOM 311 N GLN A 21 4.579 -6.497 5.157 1.00 65.24 N ATOM 312 CA GLN A 21 5.422 -5.307 5.143 1.00 12.51 C ATOM 313 C GLN A 21 4.634 -4.088 4.674 1.00 2.45 C ATOM 314 O GLN A 21 4.775 -2.995 5.226 1.00 74.21 O ATOM 315 CB GLN A 21 6.634 -5.524 4.235 1.00 23.33 C ATOM 316 CG GLN A 21 7.593 -4.346 4.208 1.00 52.42 C ATOM 317 CD GLN A 21 8.412 -4.229 5.477 1.00 12.43 C ATOM 318 OE1 GLN A 21 8.119 -3.407 6.345 1.00 13.54 O ATOM 319 NE2 GLN A 21 9.446 -5.054 5.593 1.00 52.31 N ATOM 0 H GLN A 21 4.706 -7.113 4.354 1.00 65.24 H new ATOM 0 HA GLN A 21 5.767 -5.126 6.161 1.00 12.51 H new ATOM 0 HB2 GLN A 21 7.172 -6.412 4.567 1.00 23.33 H new ATOM 0 HB3 GLN A 21 6.287 -5.722 3.221 1.00 23.33 H new ATOM 0 HG2 GLN A 21 8.264 -4.449 3.355 1.00 52.42 H new ATOM 0 HG3 GLN A 21 7.028 -3.426 4.059 1.00 52.42 H new ATOM 0 HE21 GLN A 21 9.653 -5.720 4.849 1.00 52.31 H new ATOM 0 HE22 GLN A 21 10.033 -5.022 6.426 1.00 52.31 H new ATOM 328 N CYS A 22 3.805 -4.282 3.655 1.00 42.34 N ATOM 329 CA CYS A 22 2.994 -3.198 3.111 1.00 23.33 C ATOM 330 C CYS A 22 2.046 -2.644 4.170 1.00 31.31 C ATOM 331 O CYS A 22 2.137 -1.478 4.552 1.00 62.33 O ATOM 332 CB CYS A 22 2.196 -3.689 1.901 1.00 43.33 C ATOM 333 SG CYS A 22 2.752 -2.991 0.313 1.00 54.04 S ATOM 0 H CYS A 22 3.676 -5.180 3.188 1.00 42.34 H new ATOM 0 HA CYS A 22 3.664 -2.398 2.796 1.00 23.33 H new ATOM 0 HB2 CYS A 22 2.263 -4.776 1.852 1.00 43.33 H new ATOM 0 HB3 CYS A 22 1.145 -3.441 2.047 1.00 43.33 H new ATOM 338 N ASN A 23 1.134 -3.490 4.640 1.00 40.20 N ATOM 339 CA ASN A 23 0.168 -3.085 5.655 1.00 24.41 C ATOM 340 C ASN A 23 0.874 -2.540 6.892 1.00 21.34 C ATOM 341 O ASN A 23 0.327 -1.707 7.616 1.00 64.52 O ATOM 342 CB ASN A 23 -0.722 -4.269 6.042 1.00 24.11 C ATOM 343 CG ASN A 23 -0.118 -5.107 7.152 1.00 70.33 C ATOM 344 OD1 ASN A 23 1.027 -5.551 7.057 1.00 2.04 O ATOM 345 ND2 ASN A 23 -0.887 -5.329 8.211 1.00 13.25 N ATOM 0 H ASN A 23 1.044 -4.459 4.334 1.00 40.20 H new ATOM 0 HA ASN A 23 -0.453 -2.293 5.235 1.00 24.41 H new ATOM 0 HB2 ASN A 23 -1.697 -3.899 6.359 1.00 24.11 H new ATOM 0 HB3 ASN A 23 -0.889 -4.896 5.166 1.00 24.11 H new ATOM 0 HD21 ASN A 23 -0.535 -5.887 8.989 1.00 13.25 H new ATOM 0 HD22 ASN A 23 -1.830 -4.941 8.247 1.00 13.25 H new ATOM 352 N TYR A 24 2.093 -3.015 7.128 1.00 50.41 N ATOM 353 CA TYR A 24 2.874 -2.576 8.278 1.00 15.53 C ATOM 354 C TYR A 24 3.293 -1.117 8.128 1.00 13.12 C ATOM 355 O TYR A 24 3.123 -0.312 9.045 1.00 64.42 O ATOM 356 CB TYR A 24 4.111 -3.459 8.448 1.00 53.40 C ATOM 357 CG TYR A 24 5.110 -2.917 9.445 1.00 13.44 C ATOM 358 CD1 TYR A 24 5.023 -3.246 10.793 1.00 5.44 C ATOM 359 CD2 TYR A 24 6.139 -2.076 9.042 1.00 14.11 C ATOM 360 CE1 TYR A 24 5.933 -2.753 11.708 1.00 11.41 C ATOM 361 CE2 TYR A 24 7.053 -1.579 9.949 1.00 23.35 C ATOM 362 CZ TYR A 24 6.946 -1.920 11.282 1.00 22.22 C ATOM 363 OH TYR A 24 7.856 -1.426 12.189 1.00 34.44 O ATOM 0 H TYR A 24 2.561 -3.703 6.538 1.00 50.41 H new ATOM 0 HA TYR A 24 2.248 -2.665 9.165 1.00 15.53 H new ATOM 0 HB2 TYR A 24 3.796 -4.453 8.766 1.00 53.40 H new ATOM 0 HB3 TYR A 24 4.601 -3.573 7.481 1.00 53.40 H new ATOM 0 HD1 TYR A 24 4.231 -3.898 11.130 1.00 5.44 H new ATOM 0 HD2 TYR A 24 6.226 -1.806 8.000 1.00 14.11 H new ATOM 0 HE1 TYR A 24 5.851 -3.019 12.752 1.00 11.41 H new ATOM 0 HE2 TYR A 24 7.847 -0.927 9.617 1.00 23.35 H new ATOM 0 HH TYR A 24 8.504 -0.856 11.725 1.00 34.44 H new ATOM 373 N ASP A 25 3.841 -0.783 6.964 1.00 23.05 N ATOM 374 CA ASP A 25 4.284 0.580 6.691 1.00 71.32 C ATOM 375 C ASP A 25 3.091 1.503 6.465 1.00 44.41 C ATOM 376 O ASP A 25 3.166 2.705 6.723 1.00 40.45 O ATOM 377 CB ASP A 25 5.203 0.604 5.469 1.00 21.43 C ATOM 378 CG ASP A 25 4.432 0.717 4.167 1.00 5.25 C ATOM 379 OD1 ASP A 25 3.992 1.837 3.836 1.00 13.41 O ATOM 380 OD2 ASP A 25 4.271 -0.314 3.482 1.00 2.31 O ATOM 0 H ASP A 25 3.989 -1.437 6.195 1.00 23.05 H new ATOM 0 HA ASP A 25 4.838 0.938 7.559 1.00 71.32 H new ATOM 0 HB2 ASP A 25 5.893 1.443 5.553 1.00 21.43 H new ATOM 0 HB3 ASP A 25 5.806 -0.304 5.453 1.00 21.43 H new ATOM 385 N CYS A 26 1.992 0.935 5.980 1.00 22.33 N ATOM 386 CA CYS A 26 0.784 1.707 5.717 1.00 31.22 C ATOM 387 C CYS A 26 0.041 2.013 7.015 1.00 50.35 C ATOM 388 O CYS A 26 -0.274 3.168 7.305 1.00 33.10 O ATOM 389 CB CYS A 26 -0.134 0.945 4.759 1.00 14.24 C ATOM 390 SG CYS A 26 0.440 0.934 3.030 1.00 31.04 S ATOM 0 H CYS A 26 1.913 -0.058 5.761 1.00 22.33 H new ATOM 0 HA CYS A 26 1.078 2.650 5.256 1.00 31.22 H new ATOM 0 HB2 CYS A 26 -0.229 -0.084 5.106 1.00 14.24 H new ATOM 0 HB3 CYS A 26 -1.129 1.388 4.797 1.00 14.24 H new ATOM 395 N LYS A 27 -0.234 0.972 7.793 1.00 54.31 N ATOM 396 CA LYS A 27 -0.938 1.128 9.060 1.00 52.43 C ATOM 397 C LYS A 27 -0.069 1.860 10.078 1.00 11.13 C ATOM 398 O LYS A 27 -0.552 2.294 11.125 1.00 35.32 O ATOM 399 CB LYS A 27 -1.347 -0.238 9.612 1.00 30.43 C ATOM 400 CG LYS A 27 -2.266 -1.018 8.687 1.00 12.22 C ATOM 401 CD LYS A 27 -2.140 -2.516 8.907 1.00 40.04 C ATOM 402 CE LYS A 27 -2.959 -2.974 10.104 1.00 71.43 C ATOM 403 NZ LYS A 27 -2.436 -4.245 10.679 1.00 13.12 N ATOM 0 H LYS A 27 0.020 0.010 7.568 1.00 54.31 H new ATOM 0 HA LYS A 27 -1.834 1.722 8.878 1.00 52.43 H new ATOM 0 HB2 LYS A 27 -0.450 -0.828 9.801 1.00 30.43 H new ATOM 0 HB3 LYS A 27 -1.845 -0.098 10.572 1.00 30.43 H new ATOM 0 HG2 LYS A 27 -3.298 -0.711 8.855 1.00 12.22 H new ATOM 0 HG3 LYS A 27 -2.027 -0.780 7.650 1.00 12.22 H new ATOM 0 HD2 LYS A 27 -2.472 -3.045 8.014 1.00 40.04 H new ATOM 0 HD3 LYS A 27 -1.093 -2.776 9.061 1.00 40.04 H new ATOM 0 HE2 LYS A 27 -2.949 -2.198 10.869 1.00 71.43 H new ATOM 0 HE3 LYS A 27 -3.997 -3.112 9.803 1.00 71.43 H new ATOM 0 HZ1 LYS A 27 -2.858 -4.401 11.617 1.00 13.12 H new ATOM 0 HZ2 LYS A 27 -2.683 -5.037 10.052 1.00 13.12 H new ATOM 0 HZ3 LYS A 27 -1.402 -4.185 10.770 1.00 13.12 H new ATOM 417 N LEU A 28 1.215 1.996 9.765 1.00 71.34 N ATOM 418 CA LEU A 28 2.151 2.677 10.651 1.00 31.12 C ATOM 419 C LEU A 28 2.023 4.192 10.520 1.00 62.43 C ATOM 420 O LEU A 28 1.678 4.881 11.479 1.00 71.01 O ATOM 421 CB LEU A 28 3.585 2.246 10.339 1.00 31.44 C ATOM 422 CG LEU A 28 4.692 3.069 10.999 1.00 41.23 C ATOM 423 CD1 LEU A 28 4.638 2.923 12.512 1.00 14.31 C ATOM 424 CD2 LEU A 28 6.056 2.649 10.470 1.00 31.33 C ATOM 0 H LEU A 28 1.631 1.643 8.903 1.00 71.34 H new ATOM 0 HA LEU A 28 1.909 2.398 11.677 1.00 31.12 H new ATOM 0 HB2 LEU A 28 3.704 1.205 10.641 1.00 31.44 H new ATOM 0 HB3 LEU A 28 3.727 2.283 9.259 1.00 31.44 H new ATOM 0 HG LEU A 28 4.534 4.118 10.750 1.00 41.23 H new ATOM 0 HD11 LEU A 28 5.433 3.516 12.963 1.00 14.31 H new ATOM 0 HD12 LEU A 28 3.673 3.273 12.877 1.00 14.31 H new ATOM 0 HD13 LEU A 28 4.769 1.875 12.781 1.00 14.31 H new ATOM 0 HD21 LEU A 28 6.832 3.245 10.950 1.00 31.33 H new ATOM 0 HD22 LEU A 28 6.222 1.594 10.688 1.00 31.33 H new ATOM 0 HD23 LEU A 28 6.093 2.807 9.392 1.00 31.33 H new ATOM 436 N ASP A 29 2.302 4.701 9.325 1.00 42.14 N ATOM 437 CA ASP A 29 2.215 6.133 9.066 1.00 65.03 C ATOM 438 C ASP A 29 0.847 6.501 8.498 1.00 22.13 C ATOM 439 O ASP A 29 0.183 7.413 8.991 1.00 0.42 O ATOM 440 CB ASP A 29 3.316 6.566 8.096 1.00 64.41 C ATOM 441 CG ASP A 29 4.595 6.957 8.810 1.00 70.24 C ATOM 442 OD1 ASP A 29 4.659 8.088 9.334 1.00 45.21 O ATOM 443 OD2 ASP A 29 5.532 6.132 8.844 1.00 73.14 O ATOM 0 H ASP A 29 2.590 4.143 8.521 1.00 42.14 H new ATOM 0 HA ASP A 29 2.349 6.656 10.013 1.00 65.03 H new ATOM 0 HB2 ASP A 29 3.525 5.752 7.402 1.00 64.41 H new ATOM 0 HB3 ASP A 29 2.962 7.409 7.502 1.00 64.41 H new ATOM 448 N LYS A 30 0.433 5.786 7.458 1.00 32.02 N ATOM 449 CA LYS A 30 -0.856 6.036 6.823 1.00 20.32 C ATOM 450 C LYS A 30 -2.003 5.603 7.730 1.00 14.32 C ATOM 451 O LYS A 30 -3.168 5.896 7.458 1.00 70.44 O ATOM 452 CB LYS A 30 -0.941 5.294 5.487 1.00 62.44 C ATOM 453 CG LYS A 30 -0.747 6.193 4.278 1.00 0.13 C ATOM 454 CD LYS A 30 -2.068 6.767 3.793 1.00 40.52 C ATOM 455 CE LYS A 30 -2.304 8.165 4.343 1.00 1.33 C ATOM 456 NZ LYS A 30 -3.169 8.146 5.555 1.00 33.02 N ATOM 0 H LYS A 30 0.971 5.029 7.037 1.00 32.02 H new ATOM 0 HA LYS A 30 -0.943 7.108 6.644 1.00 20.32 H new ATOM 0 HB2 LYS A 30 -0.186 4.508 5.469 1.00 62.44 H new ATOM 0 HB3 LYS A 30 -1.913 4.805 5.414 1.00 62.44 H new ATOM 0 HG2 LYS A 30 -0.068 7.006 4.533 1.00 0.13 H new ATOM 0 HG3 LYS A 30 -0.278 5.626 3.474 1.00 0.13 H new ATOM 0 HD2 LYS A 30 -2.074 6.798 2.703 1.00 40.52 H new ATOM 0 HD3 LYS A 30 -2.884 6.112 4.098 1.00 40.52 H new ATOM 0 HE2 LYS A 30 -1.347 8.625 4.587 1.00 1.33 H new ATOM 0 HE3 LYS A 30 -2.768 8.784 3.575 1.00 1.33 H new ATOM 0 HZ1 LYS A 30 -3.750 9.008 5.581 1.00 33.02 H new ATOM 0 HZ2 LYS A 30 -3.789 7.312 5.526 1.00 33.02 H new ATOM 0 HZ3 LYS A 30 -2.573 8.104 6.406 1.00 33.02 H new ATOM 470 N HIS A 31 -1.666 4.908 8.812 1.00 53.35 N ATOM 471 CA HIS A 31 -2.669 4.437 9.761 1.00 51.41 C ATOM 472 C HIS A 31 -3.772 3.663 9.047 1.00 14.13 C ATOM 473 O HIS A 31 -4.900 3.580 9.532 1.00 25.30 O ATOM 474 CB HIS A 31 -3.271 5.617 10.525 1.00 10.43 C ATOM 475 CG HIS A 31 -3.757 5.257 11.895 1.00 34.22 C ATOM 476 ND1 HIS A 31 -4.548 6.092 12.656 1.00 15.05 N ATOM 477 CD2 HIS A 31 -3.562 4.145 12.641 1.00 62.55 C ATOM 478 CE1 HIS A 31 -4.817 5.508 13.811 1.00 1.50 C ATOM 479 NE2 HIS A 31 -4.231 4.325 13.826 1.00 44.50 N ATOM 0 H HIS A 31 -0.707 4.659 9.053 1.00 53.35 H new ATOM 0 HA HIS A 31 -2.179 3.767 10.468 1.00 51.41 H new ATOM 0 HB2 HIS A 31 -2.522 6.405 10.609 1.00 10.43 H new ATOM 0 HB3 HIS A 31 -4.101 6.026 9.950 1.00 10.43 H new ATOM 0 HD2 HIS A 31 -2.986 3.277 12.357 1.00 62.55 H new ATOM 0 HE1 HIS A 31 -5.415 5.927 14.607 1.00 1.50 H new ATOM 0 HE2 HIS A 31 -4.269 3.654 14.593 1.00 44.50 H new ATOM 487 N ALA A 32 -3.439 3.098 7.891 1.00 40.21 N ATOM 488 CA ALA A 32 -4.400 2.329 7.111 1.00 71.50 C ATOM 489 C ALA A 32 -4.907 1.125 7.897 1.00 35.32 C ATOM 490 O ALA A 32 -4.728 1.044 9.112 1.00 1.42 O ATOM 491 CB ALA A 32 -3.776 1.879 5.798 1.00 11.44 C ATOM 0 H ALA A 32 -2.510 3.159 7.474 1.00 40.21 H new ATOM 0 HA ALA A 32 -5.252 2.973 6.894 1.00 71.50 H new ATOM 0 HB1 ALA A 32 -4.506 1.306 5.226 1.00 11.44 H new ATOM 0 HB2 ALA A 32 -3.469 2.753 5.223 1.00 11.44 H new ATOM 0 HB3 ALA A 32 -2.906 1.256 6.004 1.00 11.44 H new ATOM 497 N ARG A 33 -5.543 0.192 7.197 1.00 75.45 N ATOM 498 CA ARG A 33 -6.078 -1.008 7.830 1.00 12.42 C ATOM 499 C ARG A 33 -5.700 -2.256 7.038 1.00 32.12 C ATOM 500 O ARG A 33 -5.301 -3.270 7.612 1.00 74.21 O ATOM 501 CB ARG A 33 -7.600 -0.910 7.952 1.00 51.41 C ATOM 502 CG ARG A 33 -8.074 0.344 8.669 1.00 72.51 C ATOM 503 CD ARG A 33 -9.337 0.080 9.475 1.00 50.24 C ATOM 504 NE ARG A 33 -9.716 1.231 10.289 1.00 14.10 N ATOM 505 CZ ARG A 33 -9.069 1.598 11.390 1.00 60.03 C ATOM 506 NH1 ARG A 33 -8.016 0.908 11.804 1.00 24.13 N ATOM 507 NH2 ARG A 33 -9.476 2.658 12.077 1.00 63.42 N ATOM 0 H ARG A 33 -5.701 0.244 6.191 1.00 75.45 H new ATOM 0 HA ARG A 33 -5.644 -1.087 8.827 1.00 12.42 H new ATOM 0 HB2 ARG A 33 -8.038 -0.936 6.954 1.00 51.41 H new ATOM 0 HB3 ARG A 33 -7.970 -1.785 8.486 1.00 51.41 H new ATOM 0 HG2 ARG A 33 -7.287 0.706 9.331 1.00 72.51 H new ATOM 0 HG3 ARG A 33 -8.264 1.132 7.940 1.00 72.51 H new ATOM 0 HD2 ARG A 33 -10.154 -0.170 8.798 1.00 50.24 H new ATOM 0 HD3 ARG A 33 -9.182 -0.785 10.120 1.00 50.24 H new ATOM 0 HE ARG A 33 -10.522 1.784 9.997 1.00 14.10 H new ATOM 0 HH11 ARG A 33 -7.701 0.093 11.277 1.00 24.13 H new ATOM 0 HH12 ARG A 33 -7.521 1.191 12.649 1.00 24.13 H new ATOM 0 HH21 ARG A 33 -10.286 3.191 11.760 1.00 63.42 H new ATOM 0 HH22 ARG A 33 -8.979 2.940 12.922 1.00 63.42 H new ATOM 521 N SER A 34 -5.827 -2.174 5.718 1.00 55.33 N ATOM 522 CA SER A 34 -5.502 -3.298 4.847 1.00 34.54 C ATOM 523 C SER A 34 -4.455 -2.900 3.812 1.00 54.31 C ATOM 524 O SER A 34 -4.521 -3.312 2.655 1.00 5.33 O ATOM 525 CB SER A 34 -6.763 -3.807 4.144 1.00 4.33 C ATOM 526 OG SER A 34 -6.630 -5.171 3.782 1.00 0.40 O ATOM 0 H SER A 34 -6.153 -1.341 5.228 1.00 55.33 H new ATOM 0 HA SER A 34 -5.091 -4.096 5.465 1.00 34.54 H new ATOM 0 HB2 SER A 34 -7.624 -3.684 4.801 1.00 4.33 H new ATOM 0 HB3 SER A 34 -6.954 -3.208 3.253 1.00 4.33 H new ATOM 0 HG SER A 34 -7.449 -5.472 3.336 1.00 0.40 H new ATOM 532 N GLY A 35 -3.488 -2.092 4.239 1.00 72.13 N ATOM 533 CA GLY A 35 -2.440 -1.650 3.338 1.00 63.30 C ATOM 534 C GLY A 35 -1.810 -2.797 2.573 1.00 72.43 C ATOM 535 O GLY A 35 -1.173 -3.669 3.163 1.00 41.02 O ATOM 0 H GLY A 35 -3.412 -1.736 5.192 1.00 72.13 H new ATOM 0 HA2 GLY A 35 -2.853 -0.930 2.632 1.00 63.30 H new ATOM 0 HA3 GLY A 35 -1.670 -1.132 3.909 1.00 63.30 H new ATOM 539 N GLU A 36 -1.991 -2.799 1.256 1.00 53.05 N ATOM 540 CA GLU A 36 -1.437 -3.850 0.411 1.00 75.35 C ATOM 541 C GLU A 36 -1.087 -3.308 -0.973 1.00 15.04 C ATOM 542 O GLU A 36 -1.533 -2.227 -1.360 1.00 32.21 O ATOM 543 CB GLU A 36 -2.431 -5.007 0.280 1.00 11.54 C ATOM 544 CG GLU A 36 -1.803 -6.293 -0.231 1.00 15.43 C ATOM 545 CD GLU A 36 -0.567 -6.691 0.553 1.00 53.20 C ATOM 546 OE1 GLU A 36 -0.529 -6.432 1.774 1.00 61.12 O ATOM 547 OE2 GLU A 36 0.361 -7.262 -0.056 1.00 12.21 O ATOM 0 H GLU A 36 -2.517 -2.085 0.752 1.00 53.05 H new ATOM 0 HA GLU A 36 -0.524 -4.215 0.881 1.00 75.35 H new ATOM 0 HB2 GLU A 36 -2.886 -5.196 1.252 1.00 11.54 H new ATOM 0 HB3 GLU A 36 -3.234 -4.711 -0.395 1.00 11.54 H new ATOM 0 HG2 GLU A 36 -2.537 -7.097 -0.178 1.00 15.43 H new ATOM 0 HG3 GLU A 36 -1.539 -6.171 -1.281 1.00 15.43 H new ATOM 554 N CYS A 37 -0.286 -4.066 -1.713 1.00 2.14 N ATOM 555 CA CYS A 37 0.127 -3.664 -3.052 1.00 12.14 C ATOM 556 C CYS A 37 -0.640 -4.445 -4.115 1.00 40.03 C ATOM 557 O CYS A 37 -1.055 -5.582 -3.887 1.00 5.41 O ATOM 558 CB CYS A 37 1.631 -3.879 -3.232 1.00 22.31 C ATOM 559 SG CYS A 37 2.117 -5.627 -3.400 1.00 3.23 S ATOM 0 H CYS A 37 0.091 -4.963 -1.408 1.00 2.14 H new ATOM 0 HA CYS A 37 -0.098 -2.604 -3.171 1.00 12.14 H new ATOM 0 HB2 CYS A 37 1.962 -3.334 -4.116 1.00 22.31 H new ATOM 0 HB3 CYS A 37 2.154 -3.448 -2.378 1.00 22.31 H new ATOM 564 N PHE A 38 -0.825 -3.827 -5.277 1.00 61.00 N ATOM 565 CA PHE A 38 -1.543 -4.463 -6.375 1.00 43.10 C ATOM 566 C PHE A 38 -1.251 -3.758 -7.697 1.00 10.15 C ATOM 567 O PHE A 38 -0.872 -2.587 -7.717 1.00 71.01 O ATOM 568 CB PHE A 38 -3.048 -4.455 -6.101 1.00 41.11 C ATOM 569 CG PHE A 38 -3.542 -5.704 -5.430 1.00 14.14 C ATOM 570 CD1 PHE A 38 -3.428 -6.935 -6.055 1.00 53.42 C ATOM 571 CD2 PHE A 38 -4.121 -5.647 -4.172 1.00 23.43 C ATOM 572 CE1 PHE A 38 -3.882 -8.086 -5.439 1.00 22.25 C ATOM 573 CE2 PHE A 38 -4.576 -6.795 -3.550 1.00 4.40 C ATOM 574 CZ PHE A 38 -4.457 -8.016 -4.186 1.00 24.34 C ATOM 0 H PHE A 38 -0.488 -2.887 -5.482 1.00 61.00 H new ATOM 0 HA PHE A 38 -1.200 -5.495 -6.451 1.00 43.10 H new ATOM 0 HB2 PHE A 38 -3.291 -3.596 -5.476 1.00 41.11 H new ATOM 0 HB3 PHE A 38 -3.580 -4.324 -7.043 1.00 41.11 H new ATOM 0 HD1 PHE A 38 -2.979 -6.996 -7.035 1.00 53.42 H new ATOM 0 HD2 PHE A 38 -4.218 -4.695 -3.672 1.00 23.43 H new ATOM 0 HE1 PHE A 38 -3.787 -9.039 -5.938 1.00 22.25 H new ATOM 0 HE2 PHE A 38 -5.024 -6.738 -2.569 1.00 4.40 H new ATOM 0 HZ PHE A 38 -4.813 -8.914 -3.704 1.00 24.34 H new ATOM 584 N TYR A 39 -1.429 -4.479 -8.797 1.00 72.34 N ATOM 585 CA TYR A 39 -1.183 -3.925 -10.123 1.00 14.12 C ATOM 586 C TYR A 39 -2.108 -2.745 -10.401 1.00 5.42 C ATOM 587 O TYR A 39 -3.296 -2.782 -10.077 1.00 43.42 O ATOM 588 CB TYR A 39 -1.377 -5.001 -11.193 1.00 24.24 C ATOM 589 CG TYR A 39 -2.715 -5.699 -11.115 1.00 34.32 C ATOM 590 CD1 TYR A 39 -3.848 -5.136 -11.689 1.00 54.20 C ATOM 591 CD2 TYR A 39 -2.848 -6.921 -10.466 1.00 42.12 C ATOM 592 CE1 TYR A 39 -5.075 -5.769 -11.620 1.00 43.14 C ATOM 593 CE2 TYR A 39 -4.070 -7.562 -10.394 1.00 43.11 C ATOM 594 CZ TYR A 39 -5.180 -6.982 -10.972 1.00 4.11 C ATOM 595 OH TYR A 39 -6.399 -7.617 -10.900 1.00 2.41 O ATOM 0 H TYR A 39 -1.743 -5.449 -8.797 1.00 72.34 H new ATOM 0 HA TYR A 39 -0.152 -3.571 -10.155 1.00 14.12 H new ATOM 0 HB2 TYR A 39 -1.271 -4.545 -12.178 1.00 24.24 H new ATOM 0 HB3 TYR A 39 -0.584 -5.743 -11.098 1.00 24.24 H new ATOM 0 HD1 TYR A 39 -3.769 -4.187 -12.198 1.00 54.20 H new ATOM 0 HD2 TYR A 39 -1.982 -7.377 -10.010 1.00 42.12 H new ATOM 0 HE1 TYR A 39 -5.946 -5.317 -12.071 1.00 43.14 H new ATOM 0 HE2 TYR A 39 -4.156 -8.512 -9.888 1.00 43.11 H new ATOM 0 HH TYR A 39 -6.300 -8.461 -10.411 1.00 2.41 H new ATOM 605 N ASP A 40 -1.555 -1.697 -11.002 1.00 45.24 N ATOM 606 CA ASP A 40 -2.329 -0.505 -11.326 1.00 40.30 C ATOM 607 C ASP A 40 -2.875 -0.581 -12.748 1.00 45.55 C ATOM 608 O ASP A 40 -2.662 -1.567 -13.453 1.00 35.35 O ATOM 609 CB ASP A 40 -1.467 0.749 -11.163 1.00 34.12 C ATOM 610 CG ASP A 40 -2.214 1.880 -10.483 1.00 22.30 C ATOM 611 OD1 ASP A 40 -2.796 1.643 -9.405 1.00 33.22 O ATOM 612 OD2 ASP A 40 -2.213 3.002 -11.029 1.00 54.44 O ATOM 0 H ASP A 40 -0.573 -1.649 -11.275 1.00 45.24 H new ATOM 0 HA ASP A 40 -3.171 -0.450 -10.636 1.00 40.30 H new ATOM 0 HB2 ASP A 40 -0.579 0.503 -10.581 1.00 34.12 H new ATOM 0 HB3 ASP A 40 -1.125 1.081 -12.143 1.00 34.12 H new ATOM 617 N GLU A 41 -3.579 0.468 -13.164 1.00 61.42 N ATOM 618 CA GLU A 41 -4.156 0.518 -14.502 1.00 14.41 C ATOM 619 C GLU A 41 -3.065 0.484 -15.567 1.00 61.42 C ATOM 620 O GLU A 41 -3.309 0.101 -16.712 1.00 12.20 O ATOM 621 CB GLU A 41 -5.006 1.780 -14.668 1.00 53.24 C ATOM 622 CG GLU A 41 -4.198 3.067 -14.637 1.00 23.54 C ATOM 623 CD GLU A 41 -5.059 4.289 -14.388 1.00 50.31 C ATOM 624 OE1 GLU A 41 -5.809 4.296 -13.389 1.00 65.35 O ATOM 625 OE2 GLU A 41 -4.981 5.241 -15.192 1.00 54.32 O ATOM 0 H GLU A 41 -3.763 1.294 -12.594 1.00 61.42 H new ATOM 0 HA GLU A 41 -4.791 -0.359 -14.629 1.00 14.41 H new ATOM 0 HB2 GLU A 41 -5.546 1.723 -15.613 1.00 53.24 H new ATOM 0 HB3 GLU A 41 -5.754 1.811 -13.875 1.00 53.24 H new ATOM 0 HG2 GLU A 41 -3.439 2.997 -13.858 1.00 23.54 H new ATOM 0 HG3 GLU A 41 -3.672 3.184 -15.584 1.00 23.54 H new ATOM 632 N LYS A 42 -1.858 0.885 -15.183 1.00 30.22 N ATOM 633 CA LYS A 42 -0.726 0.899 -16.103 1.00 14.32 C ATOM 634 C LYS A 42 0.168 -0.316 -15.884 1.00 44.40 C ATOM 635 O LYS A 42 1.363 -0.280 -16.180 1.00 11.34 O ATOM 636 CB LYS A 42 0.087 2.184 -15.923 1.00 73.21 C ATOM 637 CG LYS A 42 -0.679 3.444 -16.288 1.00 5.24 C ATOM 638 CD LYS A 42 -0.534 3.778 -17.763 1.00 24.52 C ATOM 639 CE LYS A 42 0.717 4.602 -18.027 1.00 42.45 C ATOM 640 NZ LYS A 42 1.906 3.742 -18.282 1.00 50.43 N ATOM 0 H LYS A 42 -1.638 1.205 -14.240 1.00 30.22 H new ATOM 0 HA LYS A 42 -1.116 0.862 -17.120 1.00 14.32 H new ATOM 0 HB2 LYS A 42 0.414 2.255 -14.886 1.00 73.21 H new ATOM 0 HB3 LYS A 42 0.986 2.124 -16.537 1.00 73.21 H new ATOM 0 HG2 LYS A 42 -1.734 3.313 -16.046 1.00 5.24 H new ATOM 0 HG3 LYS A 42 -0.316 4.278 -15.688 1.00 5.24 H new ATOM 0 HD2 LYS A 42 -0.493 2.856 -18.344 1.00 24.52 H new ATOM 0 HD3 LYS A 42 -1.412 4.329 -18.101 1.00 24.52 H new ATOM 0 HE2 LYS A 42 0.549 5.252 -18.885 1.00 42.45 H new ATOM 0 HE3 LYS A 42 0.913 5.248 -17.171 1.00 42.45 H new ATOM 0 HZ1 LYS A 42 2.561 4.236 -18.921 1.00 50.43 H new ATOM 0 HZ2 LYS A 42 2.387 3.539 -17.383 1.00 50.43 H new ATOM 0 HZ3 LYS A 42 1.601 2.850 -18.721 1.00 50.43 H new ATOM 654 N ARG A 43 -0.417 -1.390 -15.366 1.00 23.50 N ATOM 655 CA ARG A 43 0.328 -2.617 -15.109 1.00 21.20 C ATOM 656 C ARG A 43 1.520 -2.348 -14.195 1.00 12.13 C ATOM 657 O ARG A 43 2.516 -3.067 -14.230 1.00 23.42 O ATOM 658 CB ARG A 43 0.809 -3.233 -16.424 1.00 43.43 C ATOM 659 CG ARG A 43 -0.234 -4.102 -17.107 1.00 13.42 C ATOM 660 CD ARG A 43 -0.369 -5.452 -16.422 1.00 35.21 C ATOM 661 NE ARG A 43 -0.984 -6.450 -17.294 1.00 45.15 N ATOM 662 CZ ARG A 43 -0.352 -7.025 -18.312 1.00 4.31 C ATOM 663 NH1 ARG A 43 0.905 -6.703 -18.583 1.00 62.45 N ATOM 664 NH2 ARG A 43 -0.979 -7.923 -19.061 1.00 21.23 N ATOM 0 H ARG A 43 -1.405 -1.436 -15.116 1.00 23.50 H new ATOM 0 HA ARG A 43 -0.340 -3.319 -14.610 1.00 21.20 H new ATOM 0 HB2 ARG A 43 1.105 -2.433 -17.103 1.00 43.43 H new ATOM 0 HB3 ARG A 43 1.699 -3.832 -16.231 1.00 43.43 H new ATOM 0 HG2 ARG A 43 -1.197 -3.591 -17.099 1.00 13.42 H new ATOM 0 HG3 ARG A 43 0.040 -4.249 -18.152 1.00 13.42 H new ATOM 0 HD2 ARG A 43 0.616 -5.800 -16.111 1.00 35.21 H new ATOM 0 HD3 ARG A 43 -0.969 -5.342 -15.518 1.00 35.21 H new ATOM 0 HE ARG A 43 -1.951 -6.720 -17.112 1.00 45.15 H new ATOM 0 HH11 ARG A 43 1.390 -6.012 -18.010 1.00 62.45 H new ATOM 0 HH12 ARG A 43 1.388 -7.146 -19.365 1.00 62.45 H new ATOM 0 HH21 ARG A 43 -1.947 -8.172 -18.856 1.00 21.23 H new ATOM 0 HH22 ARG A 43 -0.493 -8.364 -19.842 1.00 21.23 H new ATOM 678 N ASN A 44 1.408 -1.304 -13.378 1.00 65.53 N ATOM 679 CA ASN A 44 2.478 -0.940 -12.455 1.00 54.12 C ATOM 680 C ASN A 44 2.149 -1.391 -11.036 1.00 12.31 C ATOM 681 O ASN A 44 1.109 -1.030 -10.483 1.00 24.42 O ATOM 682 CB ASN A 44 2.707 0.573 -12.482 1.00 21.11 C ATOM 683 CG ASN A 44 3.117 1.072 -13.854 1.00 4.11 C ATOM 684 OD1 ASN A 44 3.512 0.290 -14.718 1.00 72.24 O ATOM 685 ND2 ASN A 44 3.027 2.382 -14.058 1.00 74.34 N ATOM 0 H ASN A 44 0.589 -0.697 -13.337 1.00 65.53 H new ATOM 0 HA ASN A 44 3.389 -1.445 -12.775 1.00 54.12 H new ATOM 0 HB2 ASN A 44 1.794 1.081 -12.172 1.00 21.11 H new ATOM 0 HB3 ASN A 44 3.479 0.834 -11.758 1.00 21.11 H new ATOM 0 HD21 ASN A 44 3.291 2.777 -14.961 1.00 74.34 H new ATOM 0 HD22 ASN A 44 2.694 2.993 -13.312 1.00 74.34 H new ATOM 692 N LEU A 45 3.042 -2.181 -10.451 1.00 22.04 N ATOM 693 CA LEU A 45 2.849 -2.682 -9.094 1.00 13.30 C ATOM 694 C LEU A 45 3.250 -1.631 -8.063 1.00 74.14 C ATOM 695 O LEU A 45 4.385 -1.159 -8.054 1.00 51.22 O ATOM 696 CB LEU A 45 3.663 -3.959 -8.880 1.00 42.34 C ATOM 697 CG LEU A 45 3.692 -4.941 -10.051 1.00 61.25 C ATOM 698 CD1 LEU A 45 4.639 -6.093 -9.759 1.00 23.51 C ATOM 699 CD2 LEU A 45 2.292 -5.461 -10.347 1.00 62.01 C ATOM 0 H LEU A 45 3.907 -2.489 -10.895 1.00 22.04 H new ATOM 0 HA LEU A 45 1.790 -2.907 -8.964 1.00 13.30 H new ATOM 0 HB2 LEU A 45 4.689 -3.677 -8.643 1.00 42.34 H new ATOM 0 HB3 LEU A 45 3.266 -4.477 -8.007 1.00 42.34 H new ATOM 0 HG LEU A 45 4.056 -4.413 -10.933 1.00 61.25 H new ATOM 0 HD11 LEU A 45 4.646 -6.781 -10.604 1.00 23.51 H new ATOM 0 HD12 LEU A 45 5.645 -5.705 -9.598 1.00 23.51 H new ATOM 0 HD13 LEU A 45 4.306 -6.620 -8.865 1.00 23.51 H new ATOM 0 HD21 LEU A 45 2.332 -6.159 -11.184 1.00 62.01 H new ATOM 0 HD22 LEU A 45 1.900 -5.971 -9.467 1.00 62.01 H new ATOM 0 HD23 LEU A 45 1.640 -4.626 -10.602 1.00 62.01 H new ATOM 711 N GLN A 46 2.308 -1.273 -7.196 1.00 52.11 N ATOM 712 CA GLN A 46 2.564 -0.279 -6.160 1.00 1.23 C ATOM 713 C GLN A 46 1.865 -0.657 -4.859 1.00 22.34 C ATOM 714 O GLN A 46 0.929 -1.457 -4.853 1.00 41.45 O ATOM 715 CB GLN A 46 2.095 1.103 -6.621 1.00 21.31 C ATOM 716 CG GLN A 46 2.537 1.455 -8.032 1.00 31.02 C ATOM 717 CD GLN A 46 1.906 2.737 -8.538 1.00 2.04 C ATOM 718 OE1 GLN A 46 1.983 3.779 -7.887 1.00 2.04 O ATOM 719 NE2 GLN A 46 1.277 2.667 -9.705 1.00 42.24 N ATOM 0 H GLN A 46 1.362 -1.656 -7.190 1.00 52.11 H new ATOM 0 HA GLN A 46 3.638 -0.249 -5.979 1.00 1.23 H new ATOM 0 HB2 GLN A 46 1.007 1.145 -6.569 1.00 21.31 H new ATOM 0 HB3 GLN A 46 2.476 1.856 -5.931 1.00 21.31 H new ATOM 0 HG2 GLN A 46 3.622 1.555 -8.054 1.00 31.02 H new ATOM 0 HG3 GLN A 46 2.278 0.637 -8.704 1.00 31.02 H new ATOM 0 HE21 GLN A 46 1.238 1.782 -10.211 1.00 42.24 H new ATOM 0 HE22 GLN A 46 0.833 3.498 -10.096 1.00 42.24 H new ATOM 728 N CYS A 47 2.328 -0.079 -3.755 1.00 31.05 N ATOM 729 CA CYS A 47 1.749 -0.356 -2.446 1.00 32.20 C ATOM 730 C CYS A 47 0.679 0.675 -2.095 1.00 23.01 C ATOM 731 O CYS A 47 0.985 1.843 -1.850 1.00 33.11 O ATOM 732 CB CYS A 47 2.839 -0.360 -1.373 1.00 32.32 C ATOM 733 SG CYS A 47 2.307 -1.053 0.226 1.00 11.12 S ATOM 0 H CYS A 47 3.103 0.584 -3.741 1.00 31.05 H new ATOM 0 HA CYS A 47 1.282 -1.340 -2.484 1.00 32.20 H new ATOM 0 HB2 CYS A 47 3.692 -0.932 -1.739 1.00 32.32 H new ATOM 0 HB3 CYS A 47 3.184 0.662 -1.217 1.00 32.32 H new ATOM 738 N ILE A 48 -0.575 0.235 -2.073 1.00 21.42 N ATOM 739 CA ILE A 48 -1.689 1.118 -1.751 1.00 3.13 C ATOM 740 C ILE A 48 -2.143 0.927 -0.308 1.00 63.31 C ATOM 741 O ILE A 48 -2.211 -0.198 0.189 1.00 13.34 O ATOM 742 CB ILE A 48 -2.886 0.879 -2.690 1.00 3.15 C ATOM 743 CG1 ILE A 48 -2.443 0.980 -4.151 1.00 31.32 C ATOM 744 CG2 ILE A 48 -3.995 1.878 -2.397 1.00 12.24 C ATOM 745 CD1 ILE A 48 -2.163 -0.362 -4.791 1.00 23.42 C ATOM 0 H ILE A 48 -0.845 -0.728 -2.274 1.00 21.42 H new ATOM 0 HA ILE A 48 -1.331 2.139 -1.884 1.00 3.13 H new ATOM 0 HB ILE A 48 -3.272 -0.125 -2.516 1.00 3.15 H new ATOM 0 HG12 ILE A 48 -3.217 1.492 -4.723 1.00 31.32 H new ATOM 0 HG13 ILE A 48 -1.545 1.595 -4.208 1.00 31.32 H new ATOM 0 HG21 ILE A 48 -4.834 1.697 -3.068 1.00 12.24 H new ATOM 0 HG22 ILE A 48 -4.325 1.763 -1.364 1.00 12.24 H new ATOM 0 HG23 ILE A 48 -3.622 2.891 -2.548 1.00 12.24 H new ATOM 0 HD11 ILE A 48 -1.854 -0.214 -5.826 1.00 23.42 H new ATOM 0 HD12 ILE A 48 -1.368 -0.867 -4.243 1.00 23.42 H new ATOM 0 HD13 ILE A 48 -3.066 -0.973 -4.766 1.00 23.42 H new ATOM 757 N CYS A 49 -2.453 2.032 0.361 1.00 51.44 N ATOM 758 CA CYS A 49 -2.902 1.988 1.747 1.00 71.13 C ATOM 759 C CYS A 49 -4.357 2.436 1.862 1.00 1.11 C ATOM 760 O CYS A 49 -4.727 3.507 1.379 1.00 61.21 O ATOM 761 CB CYS A 49 -2.014 2.875 2.621 1.00 21.45 C ATOM 762 SG CYS A 49 -0.230 2.668 2.318 1.00 23.11 S ATOM 0 H CYS A 49 -2.401 2.970 -0.035 1.00 51.44 H new ATOM 0 HA CYS A 49 -2.829 0.957 2.094 1.00 71.13 H new ATOM 0 HB2 CYS A 49 -2.282 3.918 2.452 1.00 21.45 H new ATOM 0 HB3 CYS A 49 -2.221 2.658 3.669 1.00 21.45 H new ATOM 767 N ASP A 50 -5.175 1.610 2.504 1.00 53.02 N ATOM 768 CA ASP A 50 -6.589 1.921 2.684 1.00 64.11 C ATOM 769 C ASP A 50 -6.888 2.262 4.140 1.00 53.01 C ATOM 770 O ASP A 50 -6.824 1.400 5.016 1.00 21.33 O ATOM 771 CB ASP A 50 -7.453 0.742 2.235 1.00 52.43 C ATOM 772 CG ASP A 50 -8.646 1.181 1.408 1.00 62.25 C ATOM 773 OD1 ASP A 50 -9.454 1.986 1.913 1.00 10.22 O ATOM 774 OD2 ASP A 50 -8.770 0.719 0.254 1.00 32.31 O ATOM 0 H ASP A 50 -4.884 0.720 2.909 1.00 53.02 H new ATOM 0 HA ASP A 50 -6.827 2.790 2.070 1.00 64.11 H new ATOM 0 HB2 ASP A 50 -6.845 0.051 1.652 1.00 52.43 H new ATOM 0 HB3 ASP A 50 -7.803 0.197 3.112 1.00 52.43 H new ATOM 779 N TYR A 51 -7.216 3.525 4.391 1.00 21.32 N ATOM 780 CA TYR A 51 -7.522 3.982 5.741 1.00 21.44 C ATOM 781 C TYR A 51 -9.026 4.151 5.932 1.00 22.31 C ATOM 782 O TYR A 51 -9.675 4.905 5.206 1.00 31.00 O ATOM 783 CB TYR A 51 -6.809 5.304 6.030 1.00 62.40 C ATOM 784 CG TYR A 51 -7.150 5.894 7.379 1.00 34.14 C ATOM 785 CD1 TYR A 51 -7.148 5.107 8.525 1.00 30.32 C ATOM 786 CD2 TYR A 51 -7.476 7.238 7.510 1.00 0.21 C ATOM 787 CE1 TYR A 51 -7.460 5.641 9.760 1.00 2.12 C ATOM 788 CE2 TYR A 51 -7.788 7.781 8.740 1.00 4.53 C ATOM 789 CZ TYR A 51 -7.778 6.980 9.863 1.00 74.44 C ATOM 790 OH TYR A 51 -8.091 7.517 11.091 1.00 63.24 O ATOM 0 H TYR A 51 -7.277 4.250 3.677 1.00 21.32 H new ATOM 0 HA TYR A 51 -7.168 3.225 6.441 1.00 21.44 H new ATOM 0 HB2 TYR A 51 -5.732 5.146 5.974 1.00 62.40 H new ATOM 0 HB3 TYR A 51 -7.067 6.023 5.253 1.00 62.40 H new ATOM 0 HD1 TYR A 51 -6.898 4.059 8.448 1.00 30.32 H new ATOM 0 HD2 TYR A 51 -7.485 7.869 6.634 1.00 0.21 H new ATOM 0 HE1 TYR A 51 -7.455 5.015 10.640 1.00 2.12 H new ATOM 0 HE2 TYR A 51 -8.039 8.828 8.823 1.00 4.53 H new ATOM 0 HH TYR A 51 -8.289 8.471 10.990 1.00 63.24 H new ATOM 800 N CYS A 52 -9.575 3.443 6.913 1.00 61.22 N ATOM 801 CA CYS A 52 -11.003 3.512 7.201 1.00 62.34 C ATOM 802 C CYS A 52 -11.268 4.381 8.427 1.00 51.01 C ATOM 803 O CYS A 52 -10.592 4.255 9.447 1.00 13.11 O ATOM 804 CB CYS A 52 -11.569 2.109 7.424 1.00 25.32 C ATOM 805 SG CYS A 52 -12.213 1.318 5.916 1.00 62.41 S ATOM 0 H CYS A 52 -9.052 2.814 7.523 1.00 61.22 H new ATOM 0 HA CYS A 52 -11.500 3.963 6.342 1.00 62.34 H new ATOM 0 HB2 CYS A 52 -10.788 1.477 7.848 1.00 25.32 H new ATOM 0 HB3 CYS A 52 -12.369 2.165 8.162 1.00 25.32 H new ATOM 810 N GLU A 53 -12.258 5.262 8.318 1.00 75.34 N ATOM 811 CA GLU A 53 -12.613 6.151 9.417 1.00 2.42 C ATOM 812 C GLU A 53 -14.113 6.105 9.693 1.00 30.41 C ATOM 813 O GLU A 53 -14.927 6.316 8.794 1.00 41.50 O ATOM 814 CB GLU A 53 -12.186 7.586 9.100 1.00 41.30 C ATOM 815 CG GLU A 53 -12.805 8.138 7.827 1.00 62.23 C ATOM 816 CD GLU A 53 -14.094 8.892 8.084 1.00 14.35 C ATOM 817 OE1 GLU A 53 -14.133 9.691 9.044 1.00 3.03 O ATOM 818 OE2 GLU A 53 -15.067 8.684 7.328 1.00 25.15 O ATOM 0 H GLU A 53 -12.828 5.379 7.480 1.00 75.34 H new ATOM 0 HA GLU A 53 -12.087 5.811 10.309 1.00 2.42 H new ATOM 0 HB2 GLU A 53 -12.459 8.230 9.936 1.00 41.30 H new ATOM 0 HB3 GLU A 53 -11.100 7.622 9.011 1.00 41.30 H new ATOM 0 HG2 GLU A 53 -12.091 8.802 7.339 1.00 62.23 H new ATOM 0 HG3 GLU A 53 -13.000 7.317 7.137 1.00 62.23 H new ATOM 825 N TYR A 54 -14.471 5.826 10.941 1.00 2.42 N ATOM 826 CA TYR A 54 -15.872 5.748 11.336 1.00 51.00 C ATOM 827 C TYR A 54 -16.352 7.079 11.908 1.00 63.10 C ATOM 828 O TYR A 54 -15.745 7.625 12.827 1.00 31.35 O ATOM 829 CB TYR A 54 -16.072 4.635 12.366 1.00 14.23 C ATOM 830 CG TYR A 54 -15.490 3.307 11.943 1.00 62.43 C ATOM 831 CD1 TYR A 54 -16.229 2.413 11.179 1.00 74.31 C ATOM 832 CD2 TYR A 54 -14.198 2.945 12.306 1.00 34.31 C ATOM 833 CE1 TYR A 54 -15.701 1.196 10.791 1.00 44.25 C ATOM 834 CE2 TYR A 54 -13.661 1.732 11.922 1.00 61.21 C ATOM 835 CZ TYR A 54 -14.417 0.861 11.164 1.00 20.13 C ATOM 836 OH TYR A 54 -13.886 -0.349 10.778 1.00 30.33 O ATOM 0 H TYR A 54 -13.810 5.650 11.697 1.00 2.42 H new ATOM 0 HA TYR A 54 -16.462 5.522 10.448 1.00 51.00 H new ATOM 0 HB2 TYR A 54 -15.616 4.938 13.309 1.00 14.23 H new ATOM 0 HB3 TYR A 54 -17.139 4.512 12.553 1.00 14.23 H new ATOM 0 HD1 TYR A 54 -17.234 2.673 10.883 1.00 74.31 H new ATOM 0 HD2 TYR A 54 -13.604 3.624 12.899 1.00 34.31 H new ATOM 0 HE1 TYR A 54 -16.291 0.512 10.199 1.00 44.25 H new ATOM 0 HE2 TYR A 54 -12.655 1.467 12.213 1.00 61.21 H new ATOM 0 HH TYR A 54 -12.972 -0.430 11.122 1.00 30.33 H new TER 846 TYR A 54