USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 357 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 26 SER OG : rot 142:sc= -0.535 USER MOD Set 1.2: A 49 THR OG1 : rot -170:sc= -3.08! USER MOD Single : A 9 SER OG : rot 180:sc= 0.0354 USER MOD Single : A 11 TYR OH : rot -149:sc= -1.72! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0854 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.0209 X(o=-0.021,f=-0.21) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 156:sc= -0.645 USER MOD Single : A 31 TYR OH : rot 165:sc= -0.839 USER MOD Single : A 33 ASN : amide:sc= -2.06 K(o=-2.1,f=-6.7!) USER MOD Single : A 34 LYS NZ :NH3+ -143:sc= -0.142 (180deg=-0.981) USER MOD Single : A 36 ASN : amide:sc= -0.059 X(o=-0.059,f=0) USER MOD Single : A 39 ASN : amide:sc= -4.86! C(o=-4.9!,f=-14!) USER MOD Single : A 44 SER OG : rot 96:sc= 0.198 USER MOD Single : A 45 ASN : amide:sc= -0.286 K(o=-0.29,f=-3!) USER MOD Single : A 47 THR OG1 : rot -98:sc= 1.28 USER MOD Single : A 51 SER OG : rot -123:sc= 0.46 USER MOD Single : A 52 HIS : no HE2:sc= -1.68! C(o=-1.7!,f=-2.7!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 40 N VAL A 6 5.108 4.489 -3.133 1.00 0.00 N ATOM 41 CA VAL A 6 6.021 4.202 -1.993 1.00 0.00 C ATOM 42 C VAL A 6 7.235 3.439 -2.534 1.00 0.00 C ATOM 43 O VAL A 6 7.151 2.777 -3.550 1.00 0.00 O ATOM 44 CB VAL A 6 5.291 3.339 -0.960 1.00 0.00 C ATOM 45 CG1 VAL A 6 4.722 2.095 -1.647 1.00 0.00 C ATOM 46 CG2 VAL A 6 6.267 2.912 0.138 1.00 0.00 C ATOM 0 HA VAL A 6 6.339 5.130 -1.518 1.00 0.00 H new ATOM 0 HB VAL A 6 4.479 3.916 -0.517 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.202 1.480 -0.913 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.023 2.398 -2.427 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.535 1.521 -2.091 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.744 2.298 0.871 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.081 2.336 -0.303 1.00 0.00 H new ATOM 0 HG23 VAL A 6 6.672 3.797 0.629 1.00 0.00 H new ATOM 56 N ASP A 7 8.362 3.530 -1.884 1.00 0.00 N ATOM 57 CA ASP A 7 9.563 2.815 -2.397 1.00 0.00 C ATOM 58 C ASP A 7 9.732 1.477 -1.679 1.00 0.00 C ATOM 59 O ASP A 7 10.840 1.028 -1.476 1.00 0.00 O ATOM 60 CB ASP A 7 10.800 3.676 -2.162 1.00 0.00 C ATOM 61 CG ASP A 7 11.674 3.671 -3.418 1.00 0.00 C ATOM 62 OD1 ASP A 7 11.447 2.826 -4.269 1.00 0.00 O ATOM 63 OD2 ASP A 7 12.552 4.512 -3.511 1.00 0.00 O ATOM 0 H ASP A 7 8.503 4.064 -1.027 1.00 0.00 H new ATOM 0 HA ASP A 7 9.436 2.629 -3.464 1.00 0.00 H new ATOM 0 HB2 ASP A 7 10.504 4.696 -1.916 1.00 0.00 H new ATOM 0 HB3 ASP A 7 11.365 3.294 -1.312 1.00 0.00 H new ATOM 68 N CYS A 8 8.637 0.849 -1.316 1.00 0.00 N ATOM 69 CA CYS A 8 8.675 -0.483 -0.609 1.00 0.00 C ATOM 70 C CYS A 8 10.085 -0.796 -0.095 1.00 0.00 C ATOM 71 O CYS A 8 10.724 -1.719 -0.554 1.00 0.00 O ATOM 72 CB CYS A 8 8.236 -1.584 -1.577 1.00 0.00 C ATOM 73 SG CYS A 8 6.484 -1.375 -1.992 1.00 0.00 S ATOM 0 H CYS A 8 7.697 1.208 -1.482 1.00 0.00 H new ATOM 0 HA CYS A 8 7.998 -0.438 0.244 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.841 -1.546 -2.483 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.398 -2.563 -1.126 1.00 0.00 H new ATOM 78 N SER A 9 10.565 -0.011 0.836 1.00 0.00 N ATOM 79 CA SER A 9 11.940 -0.219 1.397 1.00 0.00 C ATOM 80 C SER A 9 12.334 -1.699 1.350 1.00 0.00 C ATOM 81 O SER A 9 13.244 -2.083 0.642 1.00 0.00 O ATOM 82 CB SER A 9 11.970 0.262 2.847 1.00 0.00 C ATOM 83 OG SER A 9 11.352 1.540 2.929 1.00 0.00 O ATOM 0 H SER A 9 10.057 0.777 1.238 1.00 0.00 H new ATOM 0 HA SER A 9 12.649 0.349 0.794 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.450 -0.449 3.489 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.999 0.319 3.203 1.00 0.00 H new ATOM 0 HG SER A 9 11.367 1.852 3.858 1.00 0.00 H new ATOM 89 N GLU A 10 11.660 -2.534 2.092 1.00 0.00 N ATOM 90 CA GLU A 10 12.006 -3.984 2.078 1.00 0.00 C ATOM 91 C GLU A 10 10.780 -4.805 2.479 1.00 0.00 C ATOM 92 O GLU A 10 10.551 -5.079 3.640 1.00 0.00 O ATOM 93 CB GLU A 10 13.150 -4.251 3.060 1.00 0.00 C ATOM 94 CG GLU A 10 12.937 -3.438 4.339 1.00 0.00 C ATOM 95 CD GLU A 10 14.169 -2.572 4.606 1.00 0.00 C ATOM 96 OE1 GLU A 10 15.239 -2.942 4.150 1.00 0.00 O ATOM 97 OE2 GLU A 10 14.024 -1.553 5.261 1.00 0.00 O ATOM 0 H GLU A 10 10.887 -2.276 2.706 1.00 0.00 H new ATOM 0 HA GLU A 10 12.321 -4.271 1.075 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.197 -5.314 3.298 1.00 0.00 H new ATOM 0 HB3 GLU A 10 14.103 -3.984 2.603 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.052 -2.809 4.239 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.760 -4.106 5.182 1.00 0.00 H new ATOM 104 N TYR A 11 9.988 -5.194 1.519 1.00 0.00 N ATOM 105 CA TYR A 11 8.768 -5.994 1.824 1.00 0.00 C ATOM 106 C TYR A 11 8.934 -7.407 1.257 1.00 0.00 C ATOM 107 O TYR A 11 9.807 -7.647 0.447 1.00 0.00 O ATOM 108 CB TYR A 11 7.561 -5.306 1.181 1.00 0.00 C ATOM 109 CG TYR A 11 7.118 -4.169 2.068 1.00 0.00 C ATOM 110 CD1 TYR A 11 7.882 -2.999 2.133 1.00 0.00 C ATOM 111 CD2 TYR A 11 5.950 -4.286 2.833 1.00 0.00 C ATOM 112 CE1 TYR A 11 7.481 -1.944 2.959 1.00 0.00 C ATOM 113 CE2 TYR A 11 5.549 -3.229 3.662 1.00 0.00 C ATOM 114 CZ TYR A 11 6.315 -2.059 3.725 1.00 0.00 C ATOM 115 OH TYR A 11 5.923 -1.018 4.542 1.00 0.00 O ATOM 0 H TYR A 11 10.134 -4.991 0.530 1.00 0.00 H new ATOM 0 HA TYR A 11 8.618 -6.063 2.901 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.823 -4.932 0.191 1.00 0.00 H new ATOM 0 HB3 TYR A 11 6.747 -6.019 1.047 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.783 -2.910 1.544 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.360 -5.189 2.784 1.00 0.00 H new ATOM 0 HE1 TYR A 11 8.071 -1.041 3.006 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.649 -3.317 4.252 1.00 0.00 H new ATOM 0 HH TYR A 11 5.451 -1.375 5.323 1.00 0.00 H new ATOM 125 N PRO A 12 8.091 -8.305 1.702 1.00 0.00 N ATOM 126 CA PRO A 12 7.031 -8.015 2.688 1.00 0.00 C ATOM 127 C PRO A 12 7.596 -7.980 4.110 1.00 0.00 C ATOM 128 O PRO A 12 8.645 -8.528 4.390 1.00 0.00 O ATOM 129 CB PRO A 12 6.062 -9.188 2.523 1.00 0.00 C ATOM 130 CG PRO A 12 6.877 -10.345 1.898 1.00 0.00 C ATOM 131 CD PRO A 12 8.120 -9.709 1.248 1.00 0.00 C ATOM 0 HA PRO A 12 6.562 -7.044 2.529 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.643 -9.484 3.485 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.225 -8.912 1.882 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.166 -11.070 2.659 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.284 -10.880 1.157 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.035 -10.210 1.564 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.079 -9.776 0.161 1.00 0.00 H new ATOM 139 N LYS A 13 6.899 -7.341 5.010 1.00 0.00 N ATOM 140 CA LYS A 13 7.376 -7.266 6.418 1.00 0.00 C ATOM 141 C LYS A 13 6.585 -8.268 7.268 1.00 0.00 C ATOM 142 O LYS A 13 5.507 -8.680 6.889 1.00 0.00 O ATOM 143 CB LYS A 13 7.147 -5.852 6.961 1.00 0.00 C ATOM 144 CG LYS A 13 7.625 -4.823 5.936 1.00 0.00 C ATOM 145 CD LYS A 13 7.312 -3.415 6.446 1.00 0.00 C ATOM 146 CE LYS A 13 8.420 -2.455 6.007 1.00 0.00 C ATOM 147 NZ LYS A 13 9.478 -2.404 7.055 1.00 0.00 N ATOM 0 H LYS A 13 6.015 -6.866 4.828 1.00 0.00 H new ATOM 0 HA LYS A 13 8.439 -7.503 6.458 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.089 -5.701 7.176 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.685 -5.721 7.900 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.697 -4.931 5.768 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.134 -4.992 4.978 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.351 -3.081 6.056 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.230 -3.420 7.533 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.847 -2.785 5.060 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.009 -1.459 5.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.231 -1.752 6.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.065 -2.070 7.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.877 -3.354 7.192 1.00 0.00 H new ATOM 161 N PRO A 14 7.145 -8.624 8.394 1.00 0.00 N ATOM 162 CA PRO A 14 6.514 -9.575 9.326 1.00 0.00 C ATOM 163 C PRO A 14 5.422 -8.869 10.138 1.00 0.00 C ATOM 164 O PRO A 14 4.591 -9.499 10.761 1.00 0.00 O ATOM 165 CB PRO A 14 7.669 -10.016 10.228 1.00 0.00 C ATOM 166 CG PRO A 14 8.740 -8.902 10.140 1.00 0.00 C ATOM 167 CD PRO A 14 8.458 -8.117 8.844 1.00 0.00 C ATOM 0 HA PRO A 14 6.031 -10.415 8.826 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.331 -10.149 11.255 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.075 -10.973 9.899 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.688 -8.246 11.009 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.742 -9.330 10.123 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.429 -7.043 9.027 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.231 -8.292 8.096 1.00 0.00 H new ATOM 175 N ALA A 15 5.421 -7.563 10.133 1.00 0.00 N ATOM 176 CA ALA A 15 4.387 -6.813 10.900 1.00 0.00 C ATOM 177 C ALA A 15 4.323 -5.374 10.388 1.00 0.00 C ATOM 178 O ALA A 15 5.323 -4.789 10.024 1.00 0.00 O ATOM 179 CB ALA A 15 4.755 -6.808 12.384 1.00 0.00 C ATOM 0 H ALA A 15 6.093 -6.983 9.630 1.00 0.00 H new ATOM 0 HA ALA A 15 3.417 -7.292 10.769 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.998 -6.259 12.945 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.805 -7.834 12.750 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.724 -6.328 12.517 1.00 0.00 H new ATOM 185 N CYS A 16 3.153 -4.797 10.352 1.00 0.00 N ATOM 186 CA CYS A 16 3.030 -3.395 9.859 1.00 0.00 C ATOM 187 C CYS A 16 2.870 -2.443 11.046 1.00 0.00 C ATOM 188 O CYS A 16 2.535 -2.850 12.141 1.00 0.00 O ATOM 189 CB CYS A 16 1.804 -3.284 8.951 1.00 0.00 C ATOM 190 SG CYS A 16 2.240 -3.814 7.277 1.00 0.00 S ATOM 0 H CYS A 16 2.278 -5.234 10.642 1.00 0.00 H new ATOM 0 HA CYS A 16 3.927 -3.128 9.300 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.994 -3.901 9.339 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.442 -2.256 8.935 1.00 0.00 H new ATOM 195 N THR A 17 3.101 -1.175 10.835 1.00 0.00 N ATOM 196 CA THR A 17 2.954 -0.196 11.948 1.00 0.00 C ATOM 197 C THR A 17 1.472 0.121 12.144 1.00 0.00 C ATOM 198 O THR A 17 0.618 -0.416 11.467 1.00 0.00 O ATOM 199 CB THR A 17 3.709 1.093 11.608 1.00 0.00 C ATOM 200 OG1 THR A 17 4.294 0.975 10.318 1.00 0.00 O ATOM 201 CG2 THR A 17 4.805 1.334 12.647 1.00 0.00 C ATOM 0 H THR A 17 3.385 -0.776 9.940 1.00 0.00 H new ATOM 0 HA THR A 17 3.366 -0.622 12.863 1.00 0.00 H new ATOM 0 HB THR A 17 3.014 1.932 11.615 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.775 1.800 10.100 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.341 2.251 12.404 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.355 1.428 13.635 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.501 0.495 12.643 1.00 0.00 H new ATOM 209 N MET A 18 1.159 0.990 13.064 1.00 0.00 N ATOM 210 CA MET A 18 -0.268 1.344 13.298 1.00 0.00 C ATOM 211 C MET A 18 -0.654 2.497 12.370 1.00 0.00 C ATOM 212 O MET A 18 -1.634 3.182 12.587 1.00 0.00 O ATOM 213 CB MET A 18 -0.457 1.769 14.756 1.00 0.00 C ATOM 214 CG MET A 18 -1.744 1.153 15.308 1.00 0.00 C ATOM 215 SD MET A 18 -3.117 2.309 15.067 1.00 0.00 S ATOM 216 CE MET A 18 -3.965 1.984 16.633 1.00 0.00 C ATOM 0 H MET A 18 1.830 1.470 13.664 1.00 0.00 H new ATOM 0 HA MET A 18 -0.901 0.481 13.093 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.397 1.448 15.353 1.00 0.00 H new ATOM 0 HB3 MET A 18 -0.503 2.856 14.825 1.00 0.00 H new ATOM 0 HG2 MET A 18 -1.955 0.211 14.803 1.00 0.00 H new ATOM 0 HG3 MET A 18 -1.626 0.927 16.368 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.860 2.603 16.698 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.247 0.932 16.683 1.00 0.00 H new ATOM 0 HE3 MET A 18 -3.299 2.221 17.463 1.00 0.00 H new ATOM 226 N GLU A 19 0.114 2.716 11.337 1.00 0.00 N ATOM 227 CA GLU A 19 -0.201 3.827 10.392 1.00 0.00 C ATOM 228 C GLU A 19 -1.594 3.619 9.795 1.00 0.00 C ATOM 229 O GLU A 19 -1.877 2.605 9.189 1.00 0.00 O ATOM 230 CB GLU A 19 0.836 3.850 9.266 1.00 0.00 C ATOM 231 CG GLU A 19 1.356 5.276 9.080 1.00 0.00 C ATOM 232 CD GLU A 19 2.692 5.433 9.808 1.00 0.00 C ATOM 233 OE1 GLU A 19 3.709 5.132 9.206 1.00 0.00 O ATOM 234 OE2 GLU A 19 2.675 5.849 10.955 1.00 0.00 O ATOM 0 H GLU A 19 0.946 2.174 11.106 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.177 4.774 10.931 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.661 3.179 9.504 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.390 3.491 8.339 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.481 5.493 8.019 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.632 5.992 9.469 1.00 0.00 H new ATOM 241 N TYR A 20 -2.463 4.577 9.957 1.00 0.00 N ATOM 242 CA TYR A 20 -3.838 4.449 9.398 1.00 0.00 C ATOM 243 C TYR A 20 -3.926 5.242 8.097 1.00 0.00 C ATOM 244 O TYR A 20 -4.899 5.920 7.831 1.00 0.00 O ATOM 245 CB TYR A 20 -4.840 5.017 10.394 1.00 0.00 C ATOM 246 CG TYR A 20 -6.189 4.369 10.192 1.00 0.00 C ATOM 247 CD1 TYR A 20 -6.484 3.154 10.823 1.00 0.00 C ATOM 248 CD2 TYR A 20 -7.147 4.985 9.379 1.00 0.00 C ATOM 249 CE1 TYR A 20 -7.736 2.556 10.642 1.00 0.00 C ATOM 250 CE2 TYR A 20 -8.400 4.386 9.197 1.00 0.00 C ATOM 251 CZ TYR A 20 -8.695 3.172 9.829 1.00 0.00 C ATOM 252 OH TYR A 20 -9.931 2.583 9.652 1.00 0.00 O ATOM 0 H TYR A 20 -2.279 5.448 10.455 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.060 3.399 9.208 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.492 4.843 11.412 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.922 6.096 10.265 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.744 2.678 11.450 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.920 5.922 8.892 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.963 1.619 11.129 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.139 4.861 8.569 1.00 0.00 H new ATOM 0 HH TYR A 20 -10.477 3.141 9.060 1.00 0.00 H new ATOM 262 N ARG A 21 -2.910 5.166 7.291 1.00 0.00 N ATOM 263 CA ARG A 21 -2.910 5.918 6.005 1.00 0.00 C ATOM 264 C ARG A 21 -3.755 5.168 4.969 1.00 0.00 C ATOM 265 O ARG A 21 -3.397 4.085 4.553 1.00 0.00 O ATOM 266 CB ARG A 21 -1.475 6.037 5.488 1.00 0.00 C ATOM 267 CG ARG A 21 -1.176 7.497 5.144 1.00 0.00 C ATOM 268 CD ARG A 21 -0.341 8.122 6.263 1.00 0.00 C ATOM 269 NE ARG A 21 -0.962 9.409 6.686 1.00 0.00 N ATOM 270 CZ ARG A 21 -1.201 9.636 7.949 1.00 0.00 C ATOM 271 NH1 ARG A 21 -0.372 9.204 8.860 1.00 0.00 N ATOM 272 NH2 ARG A 21 -2.271 10.295 8.301 1.00 0.00 N ATOM 0 H ARG A 21 -2.072 4.612 7.466 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.329 6.911 6.168 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.774 5.679 6.243 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.342 5.410 4.606 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.638 7.556 4.198 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.107 8.050 5.017 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.280 7.439 7.111 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.679 8.294 5.918 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.201 10.113 5.988 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.464 8.688 8.585 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.560 9.382 9.847 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.919 10.632 7.589 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.459 10.473 9.288 1.00 0.00 H new ATOM 286 N PRO A 22 -4.853 5.767 4.577 1.00 0.00 N ATOM 287 CA PRO A 22 -5.765 5.171 3.588 1.00 0.00 C ATOM 288 C PRO A 22 -5.196 5.334 2.178 1.00 0.00 C ATOM 289 O PRO A 22 -5.038 6.433 1.684 1.00 0.00 O ATOM 290 CB PRO A 22 -7.054 5.980 3.751 1.00 0.00 C ATOM 291 CG PRO A 22 -6.644 7.325 4.393 1.00 0.00 C ATOM 292 CD PRO A 22 -5.286 7.087 5.078 1.00 0.00 C ATOM 0 HA PRO A 22 -5.919 4.102 3.735 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.537 6.141 2.787 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.768 5.450 4.381 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.566 8.107 3.638 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.391 7.653 5.116 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.568 7.866 4.820 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.382 7.089 6.164 1.00 0.00 H new ATOM 300 N LEU A 23 -4.890 4.249 1.527 1.00 0.00 N ATOM 301 CA LEU A 23 -4.335 4.343 0.150 1.00 0.00 C ATOM 302 C LEU A 23 -5.318 3.695 -0.828 1.00 0.00 C ATOM 303 O LEU A 23 -5.699 2.552 -0.671 1.00 0.00 O ATOM 304 CB LEU A 23 -2.991 3.614 0.089 1.00 0.00 C ATOM 305 CG LEU A 23 -2.025 4.228 1.102 1.00 0.00 C ATOM 306 CD1 LEU A 23 -0.613 3.709 0.825 1.00 0.00 C ATOM 307 CD2 LEU A 23 -2.041 5.752 0.966 1.00 0.00 C ATOM 0 H LEU A 23 -5.000 3.301 1.888 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.186 5.389 -0.118 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.131 2.554 0.302 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.573 3.685 -0.915 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.329 3.952 2.112 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.082 4.143 1.544 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.600 2.623 0.918 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.313 3.991 -0.184 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.352 6.189 1.689 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.734 6.031 -0.042 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.048 6.124 1.154 1.00 0.00 H new ATOM 319 N CYS A 24 -5.730 4.409 -1.839 1.00 0.00 N ATOM 320 CA CYS A 24 -6.684 3.823 -2.816 1.00 0.00 C ATOM 321 C CYS A 24 -5.887 3.127 -3.918 1.00 0.00 C ATOM 322 O CYS A 24 -5.552 3.723 -4.919 1.00 0.00 O ATOM 323 CB CYS A 24 -7.538 4.934 -3.429 1.00 0.00 C ATOM 324 SG CYS A 24 -8.617 4.238 -4.705 1.00 0.00 S ATOM 0 H CYS A 24 -5.447 5.370 -2.029 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.336 3.107 -2.316 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.136 5.415 -2.655 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.897 5.703 -3.860 1.00 0.00 H new ATOM 329 N GLY A 25 -5.568 1.873 -3.732 1.00 0.00 N ATOM 330 CA GLY A 25 -4.775 1.137 -4.758 1.00 0.00 C ATOM 331 C GLY A 25 -5.478 1.202 -6.110 1.00 0.00 C ATOM 332 O GLY A 25 -6.691 1.228 -6.187 1.00 0.00 O ATOM 0 H GLY A 25 -5.824 1.326 -2.910 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.778 1.569 -4.837 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.649 0.098 -4.455 1.00 0.00 H new ATOM 336 N SER A 26 -4.720 1.221 -7.181 1.00 0.00 N ATOM 337 CA SER A 26 -5.343 1.280 -8.536 1.00 0.00 C ATOM 338 C SER A 26 -6.372 0.158 -8.691 1.00 0.00 C ATOM 339 O SER A 26 -7.206 0.189 -9.574 1.00 0.00 O ATOM 340 CB SER A 26 -4.262 1.123 -9.604 1.00 0.00 C ATOM 341 OG SER A 26 -3.657 2.385 -9.849 1.00 0.00 O ATOM 0 H SER A 26 -3.700 1.198 -7.173 1.00 0.00 H new ATOM 0 HA SER A 26 -5.841 2.243 -8.654 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.511 0.405 -9.275 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.697 0.731 -10.523 1.00 0.00 H new ATOM 0 HG SER A 26 -2.696 2.264 -9.995 1.00 0.00 H new ATOM 347 N ASP A 27 -6.323 -0.833 -7.842 1.00 0.00 N ATOM 348 CA ASP A 27 -7.298 -1.955 -7.940 1.00 0.00 C ATOM 349 C ASP A 27 -8.577 -1.592 -7.181 1.00 0.00 C ATOM 350 O ASP A 27 -9.334 -2.453 -6.773 1.00 0.00 O ATOM 351 CB ASP A 27 -6.683 -3.209 -7.322 1.00 0.00 C ATOM 352 CG ASP A 27 -6.450 -2.978 -5.830 1.00 0.00 C ATOM 353 OD1 ASP A 27 -6.389 -1.825 -5.434 1.00 0.00 O ATOM 354 OD2 ASP A 27 -6.337 -3.956 -5.108 1.00 0.00 O ATOM 0 H ASP A 27 -5.647 -0.913 -7.082 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.538 -2.138 -8.987 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.345 -4.063 -7.470 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.741 -3.447 -7.816 1.00 0.00 H new ATOM 359 N ASN A 28 -8.822 -0.327 -6.986 1.00 0.00 N ATOM 360 CA ASN A 28 -10.048 0.094 -6.253 1.00 0.00 C ATOM 361 C ASN A 28 -10.058 -0.554 -4.869 1.00 0.00 C ATOM 362 O ASN A 28 -11.085 -0.989 -4.388 1.00 0.00 O ATOM 363 CB ASN A 28 -11.287 -0.354 -7.033 1.00 0.00 C ATOM 364 CG ASN A 28 -12.292 0.797 -7.106 1.00 0.00 C ATOM 365 OD1 ASN A 28 -11.957 1.885 -7.531 1.00 0.00 O ATOM 366 ND2 ASN A 28 -13.519 0.601 -6.710 1.00 0.00 N ATOM 0 H ASN A 28 -8.224 0.436 -7.304 1.00 0.00 H new ATOM 0 HA ASN A 28 -10.056 1.179 -6.149 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.003 -0.666 -8.038 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.742 -1.217 -6.548 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -14.198 1.361 -6.757 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -13.800 -0.312 -6.353 1.00 0.00 H new ATOM 373 N LYS A 29 -8.923 -0.632 -4.226 1.00 0.00 N ATOM 374 CA LYS A 29 -8.888 -1.269 -2.875 1.00 0.00 C ATOM 375 C LYS A 29 -8.398 -0.269 -1.825 1.00 0.00 C ATOM 376 O LYS A 29 -7.362 0.345 -1.974 1.00 0.00 O ATOM 377 CB LYS A 29 -7.946 -2.473 -2.902 1.00 0.00 C ATOM 378 CG LYS A 29 -8.674 -3.680 -3.491 1.00 0.00 C ATOM 379 CD LYS A 29 -9.729 -4.170 -2.499 1.00 0.00 C ATOM 380 CE LYS A 29 -9.215 -5.425 -1.792 1.00 0.00 C ATOM 381 NZ LYS A 29 -9.782 -5.486 -0.418 1.00 0.00 N ATOM 0 H LYS A 29 -8.028 -0.287 -4.572 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.896 -1.592 -2.615 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.062 -2.243 -3.497 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.601 -2.700 -1.893 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.145 -3.409 -4.436 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.963 -4.478 -3.707 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.947 -3.391 -1.769 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.661 -4.388 -3.020 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.499 -6.315 -2.354 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.126 -5.410 -1.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.433 -6.339 0.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.490 -4.643 0.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.820 -5.519 -0.472 1.00 0.00 H new ATOM 395 N THR A 30 -9.128 -0.115 -0.752 1.00 0.00 N ATOM 396 CA THR A 30 -8.693 0.830 0.315 1.00 0.00 C ATOM 397 C THR A 30 -7.645 0.137 1.187 1.00 0.00 C ATOM 398 O THR A 30 -7.824 -0.987 1.612 1.00 0.00 O ATOM 399 CB THR A 30 -9.895 1.232 1.174 1.00 0.00 C ATOM 400 OG1 THR A 30 -10.828 1.945 0.373 1.00 0.00 O ATOM 401 CG2 THR A 30 -9.425 2.119 2.325 1.00 0.00 C ATOM 0 H THR A 30 -10.005 -0.602 -0.569 1.00 0.00 H new ATOM 0 HA THR A 30 -8.267 1.726 -0.136 1.00 0.00 H new ATOM 0 HB THR A 30 -10.371 0.338 1.578 1.00 0.00 H new ATOM 0 HG1 THR A 30 -11.722 1.871 0.768 1.00 0.00 H new ATOM 0 HG21 THR A 30 -10.281 2.405 2.937 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.708 1.571 2.937 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.950 3.014 1.924 1.00 0.00 H new ATOM 409 N TYR A 31 -6.545 0.788 1.445 1.00 0.00 N ATOM 410 CA TYR A 31 -5.485 0.158 2.268 1.00 0.00 C ATOM 411 C TYR A 31 -5.334 0.910 3.590 1.00 0.00 C ATOM 412 O TYR A 31 -5.862 1.989 3.771 1.00 0.00 O ATOM 413 CB TYR A 31 -4.175 0.199 1.491 1.00 0.00 C ATOM 414 CG TYR A 31 -4.161 -0.921 0.477 1.00 0.00 C ATOM 415 CD1 TYR A 31 -3.864 -2.229 0.881 1.00 0.00 C ATOM 416 CD2 TYR A 31 -4.450 -0.653 -0.867 1.00 0.00 C ATOM 417 CE1 TYR A 31 -3.858 -3.269 -0.060 1.00 0.00 C ATOM 418 CE2 TYR A 31 -4.444 -1.692 -1.806 1.00 0.00 C ATOM 419 CZ TYR A 31 -4.148 -2.999 -1.403 1.00 0.00 C ATOM 420 OH TYR A 31 -4.142 -4.023 -2.328 1.00 0.00 O ATOM 0 H TYR A 31 -6.337 1.732 1.119 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.752 -0.876 2.487 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.066 1.161 0.989 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.331 0.098 2.173 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.640 -2.437 1.917 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.678 0.355 -1.179 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.630 -4.278 0.251 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.668 -1.484 -2.842 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.589 -3.726 -3.148 1.00 0.00 H new ATOM 430 N GLY A 32 -4.616 0.338 4.515 1.00 0.00 N ATOM 431 CA GLY A 32 -4.422 1.002 5.834 1.00 0.00 C ATOM 432 C GLY A 32 -3.157 1.856 5.782 1.00 0.00 C ATOM 433 O GLY A 32 -2.994 2.793 6.536 1.00 0.00 O ATOM 0 H GLY A 32 -4.153 -0.565 4.414 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.285 1.623 6.073 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.339 0.254 6.623 1.00 0.00 H new ATOM 437 N ASN A 33 -2.264 1.539 4.887 1.00 0.00 N ATOM 438 CA ASN A 33 -1.011 2.336 4.776 1.00 0.00 C ATOM 439 C ASN A 33 -0.065 1.677 3.770 1.00 0.00 C ATOM 440 O ASN A 33 -0.258 0.548 3.362 1.00 0.00 O ATOM 441 CB ASN A 33 -0.331 2.429 6.147 1.00 0.00 C ATOM 442 CG ASN A 33 -0.191 1.034 6.759 1.00 0.00 C ATOM 443 OD1 ASN A 33 -0.193 0.045 6.055 1.00 0.00 O ATOM 444 ND2 ASN A 33 -0.065 0.913 8.053 1.00 0.00 N ATOM 0 H ASN A 33 -2.347 0.764 4.229 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.256 3.340 4.431 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.651 2.890 6.044 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -0.915 3.068 6.809 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.032 -0.012 8.472 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.063 1.744 8.645 1.00 0.00 H new ATOM 451 N LYS A 34 0.948 2.384 3.358 1.00 0.00 N ATOM 452 CA LYS A 34 1.916 1.831 2.371 1.00 0.00 C ATOM 453 C LYS A 34 2.492 0.504 2.871 1.00 0.00 C ATOM 454 O LYS A 34 3.096 -0.232 2.120 1.00 0.00 O ATOM 455 CB LYS A 34 3.056 2.830 2.161 1.00 0.00 C ATOM 456 CG LYS A 34 3.624 3.257 3.518 1.00 0.00 C ATOM 457 CD LYS A 34 4.805 4.207 3.304 1.00 0.00 C ATOM 458 CE LYS A 34 4.500 5.557 3.956 1.00 0.00 C ATOM 459 NZ LYS A 34 3.216 6.088 3.420 1.00 0.00 N ATOM 0 H LYS A 34 1.150 3.335 3.667 1.00 0.00 H new ATOM 0 HA LYS A 34 1.395 1.657 1.429 1.00 0.00 H new ATOM 0 HB2 LYS A 34 3.840 2.379 1.553 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.693 3.702 1.617 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.851 3.749 4.109 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.946 2.381 4.081 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.711 3.780 3.734 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.990 4.340 2.238 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.436 5.444 5.038 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.308 6.260 3.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.283 7.121 3.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 3.023 5.659 2.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.443 5.855 4.076 1.00 0.00 H new ATOM 473 N CYS A 35 2.320 0.181 4.123 1.00 0.00 N ATOM 474 CA CYS A 35 2.867 -1.108 4.623 1.00 0.00 C ATOM 475 C CYS A 35 1.959 -2.239 4.143 1.00 0.00 C ATOM 476 O CYS A 35 2.412 -3.301 3.762 1.00 0.00 O ATOM 477 CB CYS A 35 2.910 -1.086 6.151 1.00 0.00 C ATOM 478 SG CYS A 35 3.745 -2.577 6.749 1.00 0.00 S ATOM 0 H CYS A 35 1.829 0.748 4.814 1.00 0.00 H new ATOM 0 HA CYS A 35 3.878 -1.261 4.245 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.436 -0.197 6.498 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.898 -1.036 6.554 1.00 0.00 H new ATOM 483 N ASN A 36 0.675 -2.005 4.142 1.00 0.00 N ATOM 484 CA ASN A 36 -0.283 -3.037 3.675 1.00 0.00 C ATOM 485 C ASN A 36 -0.287 -3.047 2.147 1.00 0.00 C ATOM 486 O ASN A 36 -0.752 -3.979 1.520 1.00 0.00 O ATOM 487 CB ASN A 36 -1.678 -2.678 4.182 1.00 0.00 C ATOM 488 CG ASN A 36 -2.318 -3.902 4.836 1.00 0.00 C ATOM 489 OD1 ASN A 36 -3.346 -4.377 4.393 1.00 0.00 O ATOM 490 ND2 ASN A 36 -1.749 -4.439 5.881 1.00 0.00 N ATOM 0 H ASN A 36 0.248 -1.131 4.449 1.00 0.00 H new ATOM 0 HA ASN A 36 0.004 -4.019 4.050 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.615 -1.861 4.900 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.297 -2.329 3.356 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -2.167 -5.257 6.325 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.887 -4.041 6.253 1.00 0.00 H new ATOM 497 N PHE A 37 0.221 -2.006 1.547 1.00 0.00 N ATOM 498 CA PHE A 37 0.246 -1.937 0.062 1.00 0.00 C ATOM 499 C PHE A 37 1.483 -2.659 -0.473 1.00 0.00 C ATOM 500 O PHE A 37 1.403 -3.438 -1.400 1.00 0.00 O ATOM 501 CB PHE A 37 0.295 -0.478 -0.383 1.00 0.00 C ATOM 502 CG PHE A 37 0.212 -0.429 -1.889 1.00 0.00 C ATOM 503 CD1 PHE A 37 -1.030 -0.525 -2.528 1.00 0.00 C ATOM 504 CD2 PHE A 37 1.377 -0.291 -2.646 1.00 0.00 C ATOM 505 CE1 PHE A 37 -1.105 -0.477 -3.927 1.00 0.00 C ATOM 506 CE2 PHE A 37 1.304 -0.248 -4.043 1.00 0.00 C ATOM 507 CZ PHE A 37 0.064 -0.339 -4.683 1.00 0.00 C ATOM 0 H PHE A 37 0.621 -1.198 2.025 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.653 -2.414 -0.328 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.530 0.080 0.059 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.217 -0.009 -0.040 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -1.931 -0.636 -1.943 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.335 -0.217 -2.153 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.063 -0.546 -4.420 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.206 -0.144 -4.627 1.00 0.00 H new ATOM 0 HZ PHE A 37 0.009 -0.303 -5.761 1.00 0.00 H new ATOM 517 N CYS A 38 2.627 -2.408 0.103 1.00 0.00 N ATOM 518 CA CYS A 38 3.860 -3.083 -0.378 1.00 0.00 C ATOM 519 C CYS A 38 3.693 -4.581 -0.163 1.00 0.00 C ATOM 520 O CYS A 38 4.204 -5.390 -0.913 1.00 0.00 O ATOM 521 CB CYS A 38 5.073 -2.580 0.408 1.00 0.00 C ATOM 522 SG CYS A 38 5.584 -0.964 -0.229 1.00 0.00 S ATOM 0 H CYS A 38 2.758 -1.766 0.884 1.00 0.00 H new ATOM 0 HA CYS A 38 4.019 -2.866 -1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.826 -2.503 1.467 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.894 -3.292 0.323 1.00 0.00 H new ATOM 527 N ASN A 39 2.962 -4.956 0.850 1.00 0.00 N ATOM 528 CA ASN A 39 2.739 -6.404 1.106 1.00 0.00 C ATOM 529 C ASN A 39 1.723 -6.918 0.093 1.00 0.00 C ATOM 530 O ASN A 39 1.922 -7.930 -0.548 1.00 0.00 O ATOM 531 CB ASN A 39 2.203 -6.607 2.524 1.00 0.00 C ATOM 532 CG ASN A 39 3.291 -7.232 3.398 1.00 0.00 C ATOM 533 OD1 ASN A 39 4.465 -7.125 3.098 1.00 0.00 O ATOM 534 ND2 ASN A 39 2.950 -7.887 4.473 1.00 0.00 N ATOM 0 H ASN A 39 2.511 -4.323 1.510 1.00 0.00 H new ATOM 0 HA ASN A 39 3.678 -6.949 1.008 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.888 -5.652 2.945 1.00 0.00 H new ATOM 0 HB3 ASN A 39 1.324 -7.252 2.503 1.00 0.00 H new ATOM 0 HD21 ASN A 39 3.668 -8.309 5.062 1.00 0.00 H new ATOM 0 HD22 ASN A 39 1.966 -7.977 4.725 1.00 0.00 H new ATOM 541 N ALA A 40 0.647 -6.206 -0.081 1.00 0.00 N ATOM 542 CA ALA A 40 -0.363 -6.634 -1.082 1.00 0.00 C ATOM 543 C ALA A 40 0.325 -6.643 -2.446 1.00 0.00 C ATOM 544 O ALA A 40 -0.122 -7.274 -3.383 1.00 0.00 O ATOM 545 CB ALA A 40 -1.535 -5.651 -1.094 1.00 0.00 C ATOM 0 H ALA A 40 0.425 -5.349 0.425 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.752 -7.623 -0.840 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.271 -5.972 -1.831 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.997 -5.624 -0.107 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.173 -4.656 -1.353 1.00 0.00 H new ATOM 551 N VAL A 41 1.432 -5.953 -2.544 1.00 0.00 N ATOM 552 CA VAL A 41 2.189 -5.916 -3.821 1.00 0.00 C ATOM 553 C VAL A 41 3.094 -7.148 -3.880 1.00 0.00 C ATOM 554 O VAL A 41 3.359 -7.686 -4.937 1.00 0.00 O ATOM 555 CB VAL A 41 3.045 -4.645 -3.869 1.00 0.00 C ATOM 556 CG1 VAL A 41 3.983 -4.690 -5.077 1.00 0.00 C ATOM 557 CG2 VAL A 41 2.130 -3.422 -3.985 1.00 0.00 C ATOM 0 H VAL A 41 1.844 -5.410 -1.785 1.00 0.00 H new ATOM 0 HA VAL A 41 1.503 -5.915 -4.668 1.00 0.00 H new ATOM 0 HB VAL A 41 3.638 -4.579 -2.957 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.587 -3.783 -5.103 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.636 -5.559 -4.998 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.395 -4.760 -5.992 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.736 -2.516 -4.019 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.537 -3.497 -4.896 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.466 -3.382 -3.122 1.00 0.00 H new ATOM 567 N VAL A 42 3.562 -7.604 -2.748 1.00 0.00 N ATOM 568 CA VAL A 42 4.438 -8.809 -2.744 1.00 0.00 C ATOM 569 C VAL A 42 3.611 -10.019 -3.177 1.00 0.00 C ATOM 570 O VAL A 42 4.133 -10.997 -3.675 1.00 0.00 O ATOM 571 CB VAL A 42 4.984 -9.044 -1.334 1.00 0.00 C ATOM 572 CG1 VAL A 42 5.624 -10.432 -1.260 1.00 0.00 C ATOM 573 CG2 VAL A 42 6.038 -7.981 -1.012 1.00 0.00 C ATOM 0 H VAL A 42 3.376 -7.196 -1.832 1.00 0.00 H new ATOM 0 HA VAL A 42 5.272 -8.662 -3.430 1.00 0.00 H new ATOM 0 HB VAL A 42 4.169 -8.980 -0.613 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.013 -10.600 -0.256 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.876 -11.190 -1.491 1.00 0.00 H new ATOM 0 HG13 VAL A 42 6.439 -10.496 -1.981 1.00 0.00 H new ATOM 0 HG21 VAL A 42 6.428 -8.147 -0.008 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.853 -8.047 -1.733 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.585 -6.991 -1.066 1.00 0.00 H new ATOM 583 N GLU A 43 2.321 -9.956 -2.991 1.00 0.00 N ATOM 584 CA GLU A 43 1.452 -11.098 -3.391 1.00 0.00 C ATOM 585 C GLU A 43 0.776 -10.780 -4.727 1.00 0.00 C ATOM 586 O GLU A 43 0.202 -11.640 -5.363 1.00 0.00 O ATOM 587 CB GLU A 43 0.385 -11.328 -2.319 1.00 0.00 C ATOM 588 CG GLU A 43 -0.474 -10.070 -2.173 1.00 0.00 C ATOM 589 CD GLU A 43 -1.912 -10.384 -2.591 1.00 0.00 C ATOM 590 OE1 GLU A 43 -2.111 -11.402 -3.234 1.00 0.00 O ATOM 591 OE2 GLU A 43 -2.789 -9.603 -2.262 1.00 0.00 O ATOM 0 H GLU A 43 1.831 -9.162 -2.579 1.00 0.00 H new ATOM 0 HA GLU A 43 2.059 -11.997 -3.496 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.240 -12.178 -2.590 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.857 -11.571 -1.367 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.452 -9.719 -1.141 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.071 -9.268 -2.791 1.00 0.00 H new ATOM 598 N SER A 44 0.840 -9.549 -5.159 1.00 0.00 N ATOM 599 CA SER A 44 0.200 -9.179 -6.454 1.00 0.00 C ATOM 600 C SER A 44 1.236 -9.250 -7.579 1.00 0.00 C ATOM 601 O SER A 44 0.908 -9.138 -8.744 1.00 0.00 O ATOM 602 CB SER A 44 -0.353 -7.758 -6.359 1.00 0.00 C ATOM 603 OG SER A 44 -1.672 -7.805 -5.827 1.00 0.00 O ATOM 0 H SER A 44 1.307 -8.785 -4.672 1.00 0.00 H new ATOM 0 HA SER A 44 -0.613 -9.873 -6.668 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.287 -7.147 -5.723 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.361 -7.291 -7.344 1.00 0.00 H new ATOM 0 HG SER A 44 -1.640 -7.654 -4.859 1.00 0.00 H new ATOM 609 N ASN A 45 2.484 -9.437 -7.241 1.00 0.00 N ATOM 610 CA ASN A 45 3.541 -9.518 -8.291 1.00 0.00 C ATOM 611 C ASN A 45 3.876 -8.113 -8.794 1.00 0.00 C ATOM 612 O ASN A 45 4.462 -7.945 -9.846 1.00 0.00 O ATOM 613 CB ASN A 45 3.041 -10.370 -9.459 1.00 0.00 C ATOM 614 CG ASN A 45 4.223 -11.090 -10.109 1.00 0.00 C ATOM 615 OD1 ASN A 45 5.272 -11.229 -9.509 1.00 0.00 O ATOM 616 ND2 ASN A 45 4.098 -11.558 -11.320 1.00 0.00 N ATOM 0 H ASN A 45 2.817 -9.537 -6.282 1.00 0.00 H new ATOM 0 HA ASN A 45 4.435 -9.974 -7.865 1.00 0.00 H new ATOM 0 HB2 ASN A 45 2.309 -11.096 -9.106 1.00 0.00 H new ATOM 0 HB3 ASN A 45 2.537 -9.740 -10.192 1.00 0.00 H new ATOM 0 HD21 ASN A 45 4.880 -12.040 -11.764 1.00 0.00 H new ATOM 0 HD22 ASN A 45 3.219 -11.442 -11.823 1.00 0.00 H new ATOM 623 N GLY A 46 3.514 -7.104 -8.051 1.00 0.00 N ATOM 624 CA GLY A 46 3.817 -5.712 -8.491 1.00 0.00 C ATOM 625 C GLY A 46 2.725 -5.220 -9.444 1.00 0.00 C ATOM 626 O GLY A 46 2.807 -4.135 -9.988 1.00 0.00 O ATOM 0 H GLY A 46 3.023 -7.182 -7.160 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.881 -5.053 -7.625 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.787 -5.681 -8.987 1.00 0.00 H new ATOM 630 N THR A 47 1.703 -6.005 -9.653 1.00 0.00 N ATOM 631 CA THR A 47 0.611 -5.575 -10.571 1.00 0.00 C ATOM 632 C THR A 47 -0.325 -4.612 -9.837 1.00 0.00 C ATOM 633 O THR A 47 -1.278 -4.108 -10.397 1.00 0.00 O ATOM 634 CB THR A 47 -0.176 -6.804 -11.031 1.00 0.00 C ATOM 635 OG1 THR A 47 -0.724 -7.464 -9.898 1.00 0.00 O ATOM 636 CG2 THR A 47 0.757 -7.756 -11.781 1.00 0.00 C ATOM 0 H THR A 47 1.578 -6.924 -9.228 1.00 0.00 H new ATOM 0 HA THR A 47 1.039 -5.071 -11.437 1.00 0.00 H new ATOM 0 HB THR A 47 -0.983 -6.494 -11.695 1.00 0.00 H new ATOM 0 HG1 THR A 47 -0.147 -8.215 -9.646 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.197 -8.632 -12.109 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.175 -7.247 -12.649 1.00 0.00 H new ATOM 0 HG23 THR A 47 1.565 -8.069 -11.120 1.00 0.00 H new ATOM 644 N LEU A 48 -0.058 -4.350 -8.586 1.00 0.00 N ATOM 645 CA LEU A 48 -0.925 -3.419 -7.811 1.00 0.00 C ATOM 646 C LEU A 48 -0.275 -2.034 -7.782 1.00 0.00 C ATOM 647 O LEU A 48 0.882 -1.891 -7.440 1.00 0.00 O ATOM 648 CB LEU A 48 -1.077 -3.949 -6.383 1.00 0.00 C ATOM 649 CG LEU A 48 -1.927 -2.979 -5.566 1.00 0.00 C ATOM 650 CD1 LEU A 48 -3.346 -2.933 -6.134 1.00 0.00 C ATOM 651 CD2 LEU A 48 -1.978 -3.448 -4.109 1.00 0.00 C ATOM 0 H LEU A 48 0.727 -4.743 -8.066 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.907 -3.347 -8.278 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.543 -4.934 -6.397 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.097 -4.067 -5.922 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.485 -1.984 -5.615 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.950 -2.240 -5.549 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.312 -2.598 -7.171 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.789 -3.928 -6.088 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.585 -2.756 -3.525 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.418 -4.444 -4.063 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.968 -3.478 -3.701 1.00 0.00 H new ATOM 663 N THR A 49 -1.002 -1.014 -8.152 1.00 0.00 N ATOM 664 CA THR A 49 -0.411 0.353 -8.156 1.00 0.00 C ATOM 665 C THR A 49 -1.228 1.287 -7.262 1.00 0.00 C ATOM 666 O THR A 49 -1.832 0.875 -6.292 1.00 0.00 O ATOM 667 CB THR A 49 -0.386 0.893 -9.589 1.00 0.00 C ATOM 668 OG1 THR A 49 -1.714 1.126 -10.033 1.00 0.00 O ATOM 669 CG2 THR A 49 0.287 -0.126 -10.508 1.00 0.00 C ATOM 0 H THR A 49 -1.976 -1.069 -8.450 1.00 0.00 H new ATOM 0 HA THR A 49 0.607 0.303 -7.768 1.00 0.00 H new ATOM 0 HB THR A 49 0.173 1.828 -9.613 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.709 1.319 -10.994 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.304 0.259 -11.528 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.308 -0.303 -10.169 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.271 -1.062 -10.483 1.00 0.00 H new ATOM 677 N LEU A 50 -1.215 2.551 -7.574 1.00 0.00 N ATOM 678 CA LEU A 50 -1.945 3.549 -6.752 1.00 0.00 C ATOM 679 C LEU A 50 -2.982 4.269 -7.618 1.00 0.00 C ATOM 680 O LEU A 50 -2.818 4.431 -8.810 1.00 0.00 O ATOM 681 CB LEU A 50 -0.902 4.533 -6.176 1.00 0.00 C ATOM 682 CG LEU A 50 -1.228 6.009 -6.447 1.00 0.00 C ATOM 683 CD1 LEU A 50 -2.060 6.582 -5.301 1.00 0.00 C ATOM 684 CD2 LEU A 50 0.091 6.773 -6.537 1.00 0.00 C ATOM 0 H LEU A 50 -0.721 2.939 -8.377 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.482 3.072 -5.932 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.826 4.379 -5.100 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.075 4.302 -6.601 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.795 6.101 -7.373 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.286 7.629 -5.503 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.990 6.021 -5.211 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.499 6.505 -4.370 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -0.111 7.827 -6.729 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.634 6.673 -5.597 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.693 6.365 -7.349 1.00 0.00 H new ATOM 696 N SER A 51 -4.030 4.722 -7.004 1.00 0.00 N ATOM 697 CA SER A 51 -5.083 5.467 -7.746 1.00 0.00 C ATOM 698 C SER A 51 -5.235 6.843 -7.097 1.00 0.00 C ATOM 699 O SER A 51 -5.588 7.812 -7.738 1.00 0.00 O ATOM 700 CB SER A 51 -6.409 4.711 -7.664 1.00 0.00 C ATOM 701 OG SER A 51 -7.472 5.648 -7.545 1.00 0.00 O ATOM 0 H SER A 51 -4.208 4.608 -6.006 1.00 0.00 H new ATOM 0 HA SER A 51 -4.805 5.569 -8.795 1.00 0.00 H new ATOM 0 HB2 SER A 51 -6.547 4.097 -8.554 1.00 0.00 H new ATOM 0 HB3 SER A 51 -6.405 4.036 -6.808 1.00 0.00 H new ATOM 0 HG SER A 51 -7.988 5.456 -6.734 1.00 0.00 H new ATOM 707 N HIS A 52 -4.955 6.926 -5.824 1.00 0.00 N ATOM 708 CA HIS A 52 -5.060 8.224 -5.107 1.00 0.00 C ATOM 709 C HIS A 52 -4.850 7.967 -3.604 1.00 0.00 C ATOM 710 O HIS A 52 -5.706 7.434 -2.925 1.00 0.00 O ATOM 711 CB HIS A 52 -6.437 8.863 -5.411 1.00 0.00 C ATOM 712 CG HIS A 52 -7.298 8.956 -4.177 1.00 0.00 C ATOM 713 ND1 HIS A 52 -8.286 8.025 -3.893 1.00 0.00 N ATOM 714 CD2 HIS A 52 -7.335 9.864 -3.149 1.00 0.00 C ATOM 715 CE1 HIS A 52 -8.869 8.392 -2.737 1.00 0.00 C ATOM 716 NE2 HIS A 52 -8.327 9.507 -2.241 1.00 0.00 N ATOM 0 H HIS A 52 -4.655 6.140 -5.247 1.00 0.00 H new ATOM 0 HA HIS A 52 -4.296 8.926 -5.440 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -6.291 9.860 -5.828 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.952 8.273 -6.169 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -8.527 7.210 -4.458 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -6.691 10.726 -3.058 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -9.677 7.851 -2.268 1.00 0.00 H new ATOM 724 N PHE A 53 -3.704 8.324 -3.086 1.00 0.00 N ATOM 725 CA PHE A 53 -3.434 8.085 -1.641 1.00 0.00 C ATOM 726 C PHE A 53 -4.636 8.549 -0.817 1.00 0.00 C ATOM 727 O PHE A 53 -4.787 9.715 -0.509 1.00 0.00 O ATOM 728 CB PHE A 53 -2.180 8.854 -1.217 1.00 0.00 C ATOM 729 CG PHE A 53 -1.001 7.910 -1.176 1.00 0.00 C ATOM 730 CD1 PHE A 53 -0.937 6.828 -2.064 1.00 0.00 C ATOM 731 CD2 PHE A 53 0.033 8.117 -0.254 1.00 0.00 C ATOM 732 CE1 PHE A 53 0.159 5.955 -2.031 1.00 0.00 C ATOM 733 CE2 PHE A 53 1.127 7.244 -0.221 1.00 0.00 C ATOM 734 CZ PHE A 53 1.190 6.163 -1.108 1.00 0.00 C ATOM 0 H PHE A 53 -2.945 8.770 -3.602 1.00 0.00 H new ATOM 0 HA PHE A 53 -3.271 7.021 -1.471 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -1.985 9.667 -1.917 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.332 9.306 -0.237 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.734 6.666 -2.775 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -0.014 8.950 0.432 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.208 5.123 -2.717 1.00 0.00 H new ATOM 0 HE2 PHE A 53 1.924 7.405 0.490 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.034 5.490 -1.080 1.00 0.00 H new ATOM 744 N GLY A 54 -5.498 7.635 -0.467 1.00 0.00 N ATOM 745 CA GLY A 54 -6.707 7.989 0.329 1.00 0.00 C ATOM 746 C GLY A 54 -7.737 6.871 0.172 1.00 0.00 C ATOM 747 O GLY A 54 -7.663 6.075 -0.741 1.00 0.00 O ATOM 0 H GLY A 54 -5.415 6.646 -0.702 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.445 8.117 1.379 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -7.122 8.937 -0.014 1.00 0.00 H new ATOM 751 N LYS A 55 -8.698 6.795 1.052 1.00 0.00 N ATOM 752 CA LYS A 55 -9.724 5.717 0.936 1.00 0.00 C ATOM 753 C LYS A 55 -10.594 5.970 -0.297 1.00 0.00 C ATOM 754 O LYS A 55 -10.905 7.097 -0.628 1.00 0.00 O ATOM 755 CB LYS A 55 -10.604 5.704 2.190 1.00 0.00 C ATOM 756 CG LYS A 55 -11.734 4.688 2.010 1.00 0.00 C ATOM 757 CD LYS A 55 -12.540 4.584 3.307 1.00 0.00 C ATOM 758 CE LYS A 55 -11.672 3.962 4.402 1.00 0.00 C ATOM 759 NZ LYS A 55 -12.378 2.787 4.989 1.00 0.00 N ATOM 0 H LYS A 55 -8.818 7.428 1.842 1.00 0.00 H new ATOM 0 HA LYS A 55 -9.224 4.753 0.837 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -10.006 5.447 3.064 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -11.018 6.697 2.367 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -12.384 4.993 1.189 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -11.323 3.714 1.746 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -12.880 5.572 3.616 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -13.431 3.977 3.146 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -10.712 3.653 3.988 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -11.463 4.699 5.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -11.788 2.364 5.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -13.283 3.095 5.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -12.556 2.082 4.246 1.00 0.00 H new ATOM 773 N CYS A 56 -10.990 4.930 -0.978 1.00 0.00 N ATOM 774 CA CYS A 56 -11.839 5.107 -2.189 1.00 0.00 C ATOM 775 C CYS A 56 -13.279 4.702 -1.867 1.00 0.00 C ATOM 776 O CYS A 56 -13.772 5.111 -0.829 1.00 0.00 O ATOM 777 CB CYS A 56 -11.304 4.226 -3.321 1.00 0.00 C ATOM 778 SG CYS A 56 -10.356 5.241 -4.481 1.00 0.00 S ATOM 779 OXT CYS A 56 -13.865 3.988 -2.665 1.00 0.00 O ATOM 0 H CYS A 56 -10.761 3.963 -0.747 1.00 0.00 H new ATOM 0 HA CYS A 56 -11.815 6.152 -2.498 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -10.673 3.436 -2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -12.131 3.739 -3.839 1.00 0.00 H new