USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 367 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 17 TYR OH : rot 165:sc= 0 USER MOD Set 1.2: A 32 HIS : no HD1:sc= -3.53! C(o=-3.5!,f=-3.9!) USER MOD Set 2.1: A 26 ASN : amide:sc= -0.67 X(o=-0.75,f=-0.67) USER MOD Set 2.2: A 36 SER OG : rot -64:sc= -0.0768 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -3.37 K(o=-3.4,f=-5.6!) USER MOD Single : A 13 HIS : no HD1:sc= -0.0676 X(o=-0.068,f=0) USER MOD Single : A 14 ASN : amide:sc= -0.324 X(o=-0.32,f=-0.0043) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.139 X(o=-0.14,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ -135:sc= -0.429 (180deg=-1.81!) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 166:sc= -0.0239 (180deg=-0.241) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 4 1.092 8.332 -3.540 1.00 5.35 N ATOM 39 CA VAL A 4 1.534 9.683 -3.866 1.00 45.52 C ATOM 40 C VAL A 4 0.370 10.666 -3.822 1.00 52.14 C ATOM 41 O VAL A 4 -0.791 10.278 -3.965 1.00 72.32 O ATOM 42 CB VAL A 4 2.187 9.739 -5.260 1.00 42.22 C ATOM 43 CG1 VAL A 4 3.570 9.108 -5.227 1.00 73.04 C ATOM 44 CG2 VAL A 4 1.303 9.052 -6.290 1.00 74.25 C ATOM 0 HA VAL A 4 2.273 9.965 -3.116 1.00 45.52 H new ATOM 0 HB VAL A 4 2.297 10.784 -5.549 1.00 42.22 H new ATOM 0 HG11 VAL A 4 4.016 9.157 -6.220 1.00 73.04 H new ATOM 0 HG12 VAL A 4 4.200 9.648 -4.520 1.00 73.04 H new ATOM 0 HG13 VAL A 4 3.487 8.066 -4.917 1.00 73.04 H new ATOM 0 HG21 VAL A 4 1.780 9.101 -7.269 1.00 74.25 H new ATOM 0 HG22 VAL A 4 1.159 8.009 -6.008 1.00 74.25 H new ATOM 0 HG23 VAL A 4 0.336 9.553 -6.332 1.00 74.25 H new ATOM 54 N ARG A 5 0.686 11.941 -3.626 1.00 24.13 N ATOM 55 CA ARG A 5 -0.333 12.982 -3.563 1.00 15.21 C ATOM 56 C ARG A 5 0.155 14.263 -4.231 1.00 32.42 C ATOM 57 O ARG A 5 1.355 14.530 -4.282 1.00 12.31 O ATOM 58 CB ARG A 5 -0.714 13.265 -2.108 1.00 13.41 C ATOM 59 CG ARG A 5 0.248 14.205 -1.399 1.00 5.20 C ATOM 60 CD ARG A 5 1.651 13.622 -1.335 1.00 11.11 C ATOM 61 NE ARG A 5 2.389 14.097 -0.169 1.00 23.40 N ATOM 62 CZ ARG A 5 2.084 13.764 1.081 1.00 63.22 C ATOM 63 NH1 ARG A 5 1.060 12.957 1.324 1.00 24.44 N1+ ATOM 64 NH2 ARG A 5 2.803 14.240 2.090 1.00 4.23 N ATOM 0 H ARG A 5 1.641 12.279 -3.508 1.00 24.13 H new ATOM 0 HA ARG A 5 -1.213 12.627 -4.099 1.00 15.21 H new ATOM 0 HB2 ARG A 5 -1.715 13.695 -2.080 1.00 13.41 H new ATOM 0 HB3 ARG A 5 -0.756 12.322 -1.562 1.00 13.41 H new ATOM 0 HG2 ARG A 5 0.274 15.162 -1.920 1.00 5.20 H new ATOM 0 HG3 ARG A 5 -0.112 14.402 -0.389 1.00 5.20 H new ATOM 0 HD2 ARG A 5 1.590 12.534 -1.307 1.00 11.11 H new ATOM 0 HD3 ARG A 5 2.195 13.888 -2.241 1.00 11.11 H new ATOM 0 HE ARG A 5 3.183 14.719 -0.322 1.00 23.40 H new ATOM 0 HH11 ARG A 5 0.505 12.591 0.551 1.00 24.44 H new ATOM 0 HH12 ARG A 5 0.828 12.703 2.284 1.00 24.44 H new ATOM 0 HH21 ARG A 5 3.590 14.862 1.906 1.00 4.23 H new ATOM 0 HH22 ARG A 5 2.568 13.984 3.049 1.00 4.23 H new ATOM 78 N ASP A 6 -0.784 15.051 -4.743 1.00 51.41 N ATOM 79 CA ASP A 6 -0.450 16.306 -5.408 1.00 61.20 C ATOM 80 C ASP A 6 -0.317 17.439 -4.396 1.00 34.20 C ATOM 81 O ASP A 6 -1.297 17.847 -3.774 1.00 22.31 O ATOM 82 CB ASP A 6 -1.516 16.657 -6.447 1.00 32.32 C ATOM 83 CG ASP A 6 -2.066 15.430 -7.148 1.00 23.13 C ATOM 84 OD1 ASP A 6 -3.276 15.416 -7.456 1.00 1.10 O ATOM 85 OD2 ASP A 6 -1.287 14.485 -7.389 1.00 15.25 O1- ATOM 0 H ASP A 6 -1.782 14.843 -4.711 1.00 51.41 H new ATOM 0 HA ASP A 6 0.508 16.178 -5.911 1.00 61.20 H new ATOM 0 HB2 ASP A 6 -2.332 17.190 -5.960 1.00 32.32 H new ATOM 0 HB3 ASP A 6 -1.089 17.334 -7.187 1.00 32.32 H new ATOM 90 N ALA A 7 0.903 17.942 -4.235 1.00 44.54 N ATOM 91 CA ALA A 7 1.165 19.028 -3.299 1.00 31.34 C ATOM 92 C ALA A 7 2.283 19.932 -3.806 1.00 23.34 C ATOM 93 O ALA A 7 3.041 19.556 -4.700 1.00 10.40 O ATOM 94 CB ALA A 7 1.514 18.470 -1.928 1.00 73.55 C ATOM 0 H ALA A 7 1.726 17.614 -4.741 1.00 44.54 H new ATOM 0 HA ALA A 7 0.259 19.628 -3.214 1.00 31.34 H new ATOM 0 HB1 ALA A 7 1.707 19.292 -1.239 1.00 73.55 H new ATOM 0 HB2 ALA A 7 0.682 17.873 -1.556 1.00 73.55 H new ATOM 0 HB3 ALA A 7 2.403 17.845 -2.005 1.00 73.55 H new ATOM 100 N TYR A 8 2.381 21.125 -3.229 1.00 72.00 N ATOM 101 CA TYR A 8 3.406 22.083 -3.624 1.00 3.53 C ATOM 102 C TYR A 8 4.769 21.686 -3.065 1.00 63.13 C ATOM 103 O TYR A 8 5.011 21.786 -1.862 1.00 53.40 O ATOM 104 CB TYR A 8 3.034 23.487 -3.143 1.00 74.04 C ATOM 105 CG TYR A 8 2.319 24.315 -4.186 1.00 22.03 C ATOM 106 CD1 TYR A 8 0.943 24.495 -4.135 1.00 12.54 C ATOM 107 CD2 TYR A 8 3.022 24.919 -5.222 1.00 10.45 C ATOM 108 CE1 TYR A 8 0.286 25.251 -5.088 1.00 43.24 C ATOM 109 CE2 TYR A 8 2.374 25.678 -6.177 1.00 31.13 C ATOM 110 CZ TYR A 8 1.006 25.840 -6.106 1.00 21.21 C ATOM 111 OH TYR A 8 0.355 26.595 -7.056 1.00 41.15 O ATOM 0 H TYR A 8 1.763 21.451 -2.486 1.00 72.00 H new ATOM 0 HA TYR A 8 3.467 22.083 -4.712 1.00 3.53 H new ATOM 0 HB2 TYR A 8 2.400 23.403 -2.260 1.00 74.04 H new ATOM 0 HB3 TYR A 8 3.940 24.009 -2.836 1.00 74.04 H new ATOM 0 HD1 TYR A 8 0.377 24.037 -3.338 1.00 12.54 H new ATOM 0 HD2 TYR A 8 4.093 24.793 -5.281 1.00 10.45 H new ATOM 0 HE1 TYR A 8 -0.785 25.380 -5.035 1.00 43.24 H new ATOM 0 HE2 TYR A 8 2.935 26.142 -6.975 1.00 31.13 H new ATOM 0 HH TYR A 8 1.006 26.940 -7.702 1.00 41.15 H new ATOM 121 N ILE A 9 5.654 21.235 -3.947 1.00 23.20 N ATOM 122 CA ILE A 9 6.993 20.824 -3.543 1.00 33.42 C ATOM 123 C ILE A 9 7.790 22.005 -3.001 1.00 11.44 C ATOM 124 O ILE A 9 7.593 23.145 -3.421 1.00 25.41 O ATOM 125 CB ILE A 9 7.765 20.191 -4.715 1.00 34.14 C ATOM 126 CG1 ILE A 9 9.010 19.464 -4.202 1.00 53.31 C ATOM 127 CG2 ILE A 9 8.150 21.257 -5.732 1.00 65.13 C ATOM 128 CD1 ILE A 9 9.824 18.812 -5.297 1.00 31.21 C ATOM 0 H ILE A 9 5.468 21.145 -4.946 1.00 23.20 H new ATOM 0 HA ILE A 9 6.871 20.080 -2.756 1.00 33.42 H new ATOM 0 HB ILE A 9 7.119 19.463 -5.205 1.00 34.14 H new ATOM 0 HG12 ILE A 9 9.640 20.174 -3.666 1.00 53.31 H new ATOM 0 HG13 ILE A 9 8.706 18.702 -3.484 1.00 53.31 H new ATOM 0 HG21 ILE A 9 8.695 20.795 -6.555 1.00 65.13 H new ATOM 0 HG22 ILE A 9 7.249 21.735 -6.117 1.00 65.13 H new ATOM 0 HG23 ILE A 9 8.782 22.005 -5.253 1.00 65.13 H new ATOM 0 HD11 ILE A 9 10.691 18.316 -4.860 1.00 31.21 H new ATOM 0 HD12 ILE A 9 9.210 18.078 -5.818 1.00 31.21 H new ATOM 0 HD13 ILE A 9 10.159 19.572 -6.003 1.00 31.21 H new ATOM 140 N ALA A 10 8.694 21.725 -2.069 1.00 23.32 N ATOM 141 CA ALA A 10 9.525 22.764 -1.472 1.00 32.12 C ATOM 142 C ALA A 10 10.916 22.232 -1.143 1.00 53.24 C ATOM 143 O ALA A 10 11.061 21.126 -0.626 1.00 73.00 O ATOM 144 CB ALA A 10 8.860 23.319 -0.220 1.00 34.32 C ATOM 0 H ALA A 10 8.870 20.787 -1.710 1.00 23.32 H new ATOM 0 HA ALA A 10 9.634 23.569 -2.199 1.00 32.12 H new ATOM 0 HB1 ALA A 10 9.492 24.094 0.215 1.00 34.32 H new ATOM 0 HB2 ALA A 10 7.891 23.745 -0.481 1.00 34.32 H new ATOM 0 HB3 ALA A 10 8.720 22.516 0.504 1.00 34.32 H new ATOM 150 N GLN A 11 11.935 23.029 -1.448 1.00 45.11 N ATOM 151 CA GLN A 11 13.315 22.637 -1.185 1.00 42.22 C ATOM 152 C GLN A 11 13.483 22.168 0.256 1.00 4.13 C ATOM 153 O GLN A 11 12.695 22.504 1.141 1.00 10.31 O ATOM 154 CB GLN A 11 14.262 23.805 -1.466 1.00 62.51 C ATOM 155 CG GLN A 11 13.759 25.138 -0.935 1.00 14.52 C ATOM 156 CD GLN A 11 14.802 26.233 -1.024 1.00 21.55 C ATOM 157 OE1 GLN A 11 15.429 26.592 -0.026 1.00 41.05 O ATOM 158 NE2 GLN A 11 14.995 26.772 -2.222 1.00 51.20 N ATOM 0 H GLN A 11 11.831 23.949 -1.877 1.00 45.11 H new ATOM 0 HA GLN A 11 13.563 21.809 -1.849 1.00 42.22 H new ATOM 0 HB2 GLN A 11 15.233 23.589 -1.021 1.00 62.51 H new ATOM 0 HB3 GLN A 11 14.415 23.887 -2.542 1.00 62.51 H new ATOM 0 HG2 GLN A 11 12.874 25.438 -1.497 1.00 14.52 H new ATOM 0 HG3 GLN A 11 13.452 25.018 0.104 1.00 14.52 H new ATOM 0 HE21 GLN A 11 14.454 26.444 -3.022 1.00 51.20 H new ATOM 0 HE22 GLN A 11 15.685 27.514 -2.342 1.00 51.20 H new ATOM 167 N PRO A 12 14.534 21.370 0.500 1.00 25.12 N ATOM 168 CA PRO A 12 14.829 20.836 1.834 1.00 33.44 C ATOM 169 C PRO A 12 15.301 21.918 2.799 1.00 51.53 C ATOM 170 O PRO A 12 15.433 21.678 4.000 1.00 15.13 O ATOM 171 CB PRO A 12 15.950 19.828 1.572 1.00 64.03 C ATOM 172 CG PRO A 12 16.604 20.305 0.322 1.00 75.42 C ATOM 173 CD PRO A 12 15.513 20.928 -0.506 1.00 64.31 C ATOM 0 HA PRO A 12 13.947 20.401 2.304 1.00 33.44 H new ATOM 0 HB2 PRO A 12 16.656 19.797 2.401 1.00 64.03 H new ATOM 0 HB3 PRO A 12 15.555 18.819 1.452 1.00 64.03 H new ATOM 0 HG2 PRO A 12 17.387 21.030 0.544 1.00 75.42 H new ATOM 0 HG3 PRO A 12 17.075 19.479 -0.211 1.00 75.42 H new ATOM 0 HD2 PRO A 12 15.885 21.763 -1.099 1.00 64.31 H new ATOM 0 HD3 PRO A 12 15.078 20.211 -1.203 1.00 64.31 H new ATOM 181 N HIS A 13 15.554 23.111 2.268 1.00 20.30 N ATOM 182 CA HIS A 13 16.011 24.230 3.084 1.00 41.11 C ATOM 183 C HIS A 13 14.837 25.108 3.507 1.00 63.24 C ATOM 184 O HIS A 13 14.975 26.323 3.641 1.00 43.00 O ATOM 185 CB HIS A 13 17.035 25.064 2.314 1.00 74.54 C ATOM 186 CG HIS A 13 18.406 24.460 2.293 1.00 62.11 C ATOM 187 ND1 HIS A 13 19.173 24.373 1.151 1.00 54.22 N ATOM 188 CD2 HIS A 13 19.147 23.913 3.285 1.00 11.51 C ATOM 189 CE1 HIS A 13 20.325 23.797 1.440 1.00 12.20 C ATOM 190 NE2 HIS A 13 20.336 23.509 2.729 1.00 72.22 N ATOM 0 H HIS A 13 15.450 23.327 1.277 1.00 20.30 H new ATOM 0 HA HIS A 13 16.482 23.827 3.980 1.00 41.11 H new ATOM 0 HB2 HIS A 13 16.688 25.194 1.289 1.00 74.54 H new ATOM 0 HB3 HIS A 13 17.091 26.057 2.760 1.00 74.54 H new ATOM 0 HD2 HIS A 13 18.857 23.813 4.321 1.00 11.51 H new ATOM 0 HE1 HIS A 13 21.123 23.595 0.741 1.00 12.20 H new ATOM 0 HE2 HIS A 13 21.103 23.060 3.230 1.00 72.22 H new ATOM 198 N ASN A 14 13.682 24.483 3.715 1.00 44.24 N ATOM 199 CA ASN A 14 12.484 25.208 4.122 1.00 10.33 C ATOM 200 C ASN A 14 12.237 26.406 3.210 1.00 72.31 C ATOM 201 O ASN A 14 12.450 27.554 3.602 1.00 70.12 O ATOM 202 CB ASN A 14 12.614 25.676 5.573 1.00 64.32 C ATOM 203 CG ASN A 14 11.285 26.113 6.161 1.00 42.10 C ATOM 204 OD1 ASN A 14 11.172 27.200 6.725 1.00 31.52 O ATOM 205 ND2 ASN A 14 10.273 25.262 6.031 1.00 73.01 N ATOM 0 H ASN A 14 13.551 23.477 3.608 1.00 44.24 H new ATOM 0 HA ASN A 14 11.634 24.530 4.040 1.00 10.33 H new ATOM 0 HB2 ASN A 14 13.027 24.868 6.177 1.00 64.32 H new ATOM 0 HB3 ASN A 14 13.320 26.505 5.623 1.00 64.32 H new ATOM 0 HD21 ASN A 14 9.355 25.500 6.407 1.00 73.01 H new ATOM 0 HD22 ASN A 14 10.414 24.371 5.555 1.00 73.01 H new ATOM 212 N CYS A 15 11.785 26.131 1.991 1.00 23.22 N ATOM 213 CA CYS A 15 11.508 27.184 1.022 1.00 52.52 C ATOM 214 C CYS A 15 10.847 26.613 -0.229 1.00 64.23 C ATOM 215 O CYS A 15 10.859 25.402 -0.453 1.00 41.43 O ATOM 216 CB CYS A 15 12.800 27.911 0.643 1.00 4.23 C ATOM 217 SG CYS A 15 12.795 29.689 1.034 1.00 14.13 S ATOM 0 H CYS A 15 11.603 25.187 1.651 1.00 23.22 H new ATOM 0 HA CYS A 15 10.821 27.894 1.482 1.00 52.52 H new ATOM 0 HB2 CYS A 15 13.635 27.439 1.160 1.00 4.23 H new ATOM 0 HB3 CYS A 15 12.975 27.785 -0.426 1.00 4.23 H new ATOM 0 HG CYS A 15 13.930 30.215 0.679 1.00 14.13 H new ATOM 222 N VAL A 16 10.270 27.493 -1.041 1.00 5.22 N ATOM 223 CA VAL A 16 9.606 27.076 -2.271 1.00 34.21 C ATOM 224 C VAL A 16 10.589 27.013 -3.433 1.00 23.20 C ATOM 225 O VAL A 16 11.317 27.971 -3.698 1.00 3.23 O ATOM 226 CB VAL A 16 8.455 28.033 -2.638 1.00 4.24 C ATOM 227 CG1 VAL A 16 7.356 27.972 -1.589 1.00 44.15 C ATOM 228 CG2 VAL A 16 8.973 29.454 -2.797 1.00 65.42 C ATOM 0 H VAL A 16 10.249 28.498 -0.870 1.00 5.22 H new ATOM 0 HA VAL A 16 9.199 26.081 -2.090 1.00 34.21 H new ATOM 0 HB VAL A 16 8.033 27.716 -3.592 1.00 4.24 H new ATOM 0 HG11 VAL A 16 6.552 28.654 -1.865 1.00 44.15 H new ATOM 0 HG12 VAL A 16 6.966 26.956 -1.530 1.00 44.15 H new ATOM 0 HG13 VAL A 16 7.762 28.262 -0.620 1.00 44.15 H new ATOM 0 HG21 VAL A 16 8.146 30.116 -3.056 1.00 65.42 H new ATOM 0 HG22 VAL A 16 9.422 29.784 -1.861 1.00 65.42 H new ATOM 0 HG23 VAL A 16 9.722 29.482 -3.589 1.00 65.42 H new ATOM 238 N TYR A 17 10.607 25.880 -4.125 1.00 10.42 N ATOM 239 CA TYR A 17 11.503 25.691 -5.260 1.00 71.41 C ATOM 240 C TYR A 17 11.326 26.805 -6.286 1.00 4.35 C ATOM 241 O TYR A 17 10.288 26.902 -6.942 1.00 21.23 O ATOM 242 CB TYR A 17 11.250 24.332 -5.915 1.00 51.22 C ATOM 243 CG TYR A 17 12.136 23.229 -5.384 1.00 65.15 C ATOM 244 CD1 TYR A 17 13.494 23.200 -5.676 1.00 72.50 C ATOM 245 CD2 TYR A 17 11.615 22.215 -4.590 1.00 33.23 C ATOM 246 CE1 TYR A 17 14.307 22.192 -5.194 1.00 22.34 C ATOM 247 CE2 TYR A 17 12.421 21.204 -4.101 1.00 33.02 C ATOM 248 CZ TYR A 17 13.765 21.197 -4.406 1.00 74.11 C ATOM 249 OH TYR A 17 14.572 20.193 -3.922 1.00 13.03 O ATOM 0 H TYR A 17 10.011 25.078 -3.920 1.00 10.42 H new ATOM 0 HA TYR A 17 12.528 25.723 -4.891 1.00 71.41 H new ATOM 0 HB2 TYR A 17 10.207 24.054 -5.763 1.00 51.22 H new ATOM 0 HB3 TYR A 17 11.402 24.423 -6.990 1.00 51.22 H new ATOM 0 HD1 TYR A 17 13.922 23.979 -6.290 1.00 72.50 H new ATOM 0 HD2 TYR A 17 10.562 22.217 -4.351 1.00 33.23 H new ATOM 0 HE1 TYR A 17 15.360 22.183 -5.432 1.00 22.34 H new ATOM 0 HE2 TYR A 17 12.000 20.424 -3.484 1.00 33.02 H new ATOM 0 HH TYR A 17 14.106 19.716 -3.204 1.00 13.03 H new ATOM 259 N HIS A 18 12.347 27.646 -6.421 1.00 2.15 N ATOM 260 CA HIS A 18 12.306 28.753 -7.369 1.00 25.13 C ATOM 261 C HIS A 18 12.615 28.270 -8.782 1.00 34.34 C ATOM 262 O HIS A 18 13.755 27.928 -9.097 1.00 5.11 O ATOM 263 CB HIS A 18 13.300 29.840 -6.959 1.00 63.44 C ATOM 264 CG HIS A 18 13.369 30.983 -7.923 1.00 32.20 C ATOM 265 ND1 HIS A 18 12.649 32.149 -7.761 1.00 31.11 N ATOM 266 CD2 HIS A 18 14.078 31.138 -9.065 1.00 35.42 C ATOM 267 CE1 HIS A 18 12.912 32.969 -8.762 1.00 22.43 C ATOM 268 NE2 HIS A 18 13.776 32.380 -9.568 1.00 54.14 N ATOM 0 H HIS A 18 13.213 27.581 -5.886 1.00 2.15 H new ATOM 0 HA HIS A 18 11.299 29.170 -7.360 1.00 25.13 H new ATOM 0 HB2 HIS A 18 13.024 30.221 -5.976 1.00 63.44 H new ATOM 0 HB3 HIS A 18 14.291 29.397 -6.862 1.00 63.44 H new ATOM 0 HD2 HIS A 18 14.756 30.419 -9.500 1.00 35.42 H new ATOM 0 HE1 HIS A 18 12.492 33.954 -8.898 1.00 22.43 H new ATOM 0 HE2 HIS A 18 14.157 32.782 -10.425 1.00 54.14 H new ATOM 276 N CYS A 19 11.593 28.246 -9.631 1.00 2.52 N ATOM 277 CA CYS A 19 11.754 27.804 -11.010 1.00 24.10 C ATOM 278 C CYS A 19 11.699 28.988 -11.971 1.00 23.20 C ATOM 279 O CYS A 19 10.854 29.874 -11.835 1.00 71.55 O ATOM 280 CB CYS A 19 10.669 26.788 -11.373 1.00 20.25 C ATOM 281 SG CYS A 19 8.976 27.459 -11.325 1.00 31.33 S ATOM 0 H CYS A 19 10.644 28.528 -9.387 1.00 2.52 H new ATOM 0 HA CYS A 19 12.731 27.330 -11.101 1.00 24.10 H new ATOM 0 HB2 CYS A 19 10.867 26.402 -12.373 1.00 20.25 H new ATOM 0 HB3 CYS A 19 10.733 25.943 -10.687 1.00 20.25 H new ATOM 286 N PHE A 20 12.606 28.997 -12.942 1.00 1.22 N ATOM 287 CA PHE A 20 12.662 30.074 -13.926 1.00 62.03 C ATOM 288 C PHE A 20 11.509 29.963 -14.919 1.00 32.04 C ATOM 289 O PHE A 20 10.944 30.971 -15.344 1.00 51.42 O ATOM 290 CB PHE A 20 13.997 30.042 -14.672 1.00 3.44 C ATOM 291 CG PHE A 20 15.160 30.500 -13.840 1.00 32.03 C ATOM 292 CD1 PHE A 20 15.096 31.690 -13.132 1.00 33.41 C ATOM 293 CD2 PHE A 20 16.318 29.743 -13.766 1.00 62.53 C ATOM 294 CE1 PHE A 20 16.164 32.115 -12.364 1.00 64.35 C ATOM 295 CE2 PHE A 20 17.389 30.162 -12.999 1.00 62.42 C ATOM 296 CZ PHE A 20 17.312 31.350 -12.299 1.00 23.52 C ATOM 0 H PHE A 20 13.312 28.272 -13.069 1.00 1.22 H new ATOM 0 HA PHE A 20 12.572 31.022 -13.396 1.00 62.03 H new ATOM 0 HB2 PHE A 20 14.186 29.026 -15.018 1.00 3.44 H new ATOM 0 HB3 PHE A 20 13.924 30.672 -15.558 1.00 3.44 H new ATOM 0 HD1 PHE A 20 14.201 32.292 -13.181 1.00 33.41 H new ATOM 0 HD2 PHE A 20 16.385 28.815 -14.314 1.00 62.53 H new ATOM 0 HE1 PHE A 20 16.101 33.043 -11.816 1.00 64.35 H new ATOM 0 HE2 PHE A 20 18.285 29.561 -12.947 1.00 62.42 H new ATOM 0 HZ PHE A 20 18.149 31.680 -11.701 1.00 23.52 H new ATOM 306 N ARG A 21 11.165 28.732 -15.283 1.00 72.23 N ATOM 307 CA ARG A 21 10.081 28.489 -16.228 1.00 64.43 C ATOM 308 C ARG A 21 9.456 27.116 -15.995 1.00 41.34 C ATOM 309 O ARG A 21 10.026 26.272 -15.303 1.00 12.13 O ATOM 310 CB ARG A 21 10.595 28.591 -17.665 1.00 13.25 C ATOM 311 CG ARG A 21 11.665 27.565 -18.003 1.00 71.02 C ATOM 312 CD ARG A 21 11.988 27.567 -19.489 1.00 12.14 C ATOM 313 NE ARG A 21 12.428 28.881 -19.952 1.00 75.33 N ATOM 314 CZ ARG A 21 12.478 29.230 -21.233 1.00 53.01 C ATOM 315 NH1 ARG A 21 12.115 28.368 -22.173 1.00 53.34 N1+ ATOM 316 NH2 ARG A 21 12.889 30.444 -21.574 1.00 72.12 N ATOM 0 H ARG A 21 11.621 27.887 -14.938 1.00 72.23 H new ATOM 0 HA ARG A 21 9.316 29.249 -16.069 1.00 64.43 H new ATOM 0 HB2 ARG A 21 9.757 28.469 -18.351 1.00 13.25 H new ATOM 0 HB3 ARG A 21 10.998 29.591 -17.828 1.00 13.25 H new ATOM 0 HG2 ARG A 21 12.569 27.779 -17.433 1.00 71.02 H new ATOM 0 HG3 ARG A 21 11.327 26.573 -17.704 1.00 71.02 H new ATOM 0 HD2 ARG A 21 12.767 26.832 -19.692 1.00 12.14 H new ATOM 0 HD3 ARG A 21 11.106 27.261 -20.052 1.00 12.14 H new ATOM 0 HE ARG A 21 12.712 29.568 -19.254 1.00 75.33 H new ATOM 0 HH11 ARG A 21 11.796 27.434 -21.913 1.00 53.34 H new ATOM 0 HH12 ARG A 21 12.154 28.639 -23.156 1.00 53.34 H new ATOM 0 HH21 ARG A 21 13.167 31.110 -20.853 1.00 72.12 H new ATOM 0 HH22 ARG A 21 12.927 30.712 -22.557 1.00 72.12 H new ATOM 330 N ASP A 22 8.282 26.901 -16.579 1.00 32.34 N ATOM 331 CA ASP A 22 7.580 25.631 -16.437 1.00 53.30 C ATOM 332 C ASP A 22 8.492 24.462 -16.793 1.00 14.34 C ATOM 333 O ASP A 22 8.548 23.463 -16.076 1.00 45.40 O ATOM 334 CB ASP A 22 6.333 25.611 -17.324 1.00 24.22 C ATOM 335 CG ASP A 22 5.354 24.526 -16.923 1.00 74.52 C ATOM 336 OD1 ASP A 22 4.145 24.824 -16.823 1.00 72.24 O ATOM 337 OD2 ASP A 22 5.796 23.377 -16.708 1.00 53.43 O1- ATOM 0 H ASP A 22 7.797 27.589 -17.155 1.00 32.34 H new ATOM 0 HA ASP A 22 7.277 25.527 -15.395 1.00 53.30 H new ATOM 0 HB2 ASP A 22 5.838 26.581 -17.271 1.00 24.22 H new ATOM 0 HB3 ASP A 22 6.631 25.462 -18.362 1.00 24.22 H new ATOM 342 N SER A 23 9.205 24.593 -17.908 1.00 23.20 N ATOM 343 CA SER A 23 10.112 23.545 -18.362 1.00 72.40 C ATOM 344 C SER A 23 11.059 23.123 -17.243 1.00 44.53 C ATOM 345 O SER A 23 11.447 21.959 -17.150 1.00 32.24 O ATOM 346 CB SER A 23 10.915 24.027 -19.572 1.00 11.41 C ATOM 347 OG SER A 23 10.062 24.344 -20.658 1.00 23.33 O ATOM 0 H SER A 23 9.172 25.414 -18.513 1.00 23.20 H new ATOM 0 HA SER A 23 9.514 22.681 -18.652 1.00 72.40 H new ATOM 0 HB2 SER A 23 11.500 24.905 -19.297 1.00 11.41 H new ATOM 0 HB3 SER A 23 11.622 23.254 -19.874 1.00 11.41 H new ATOM 0 HG SER A 23 10.600 24.651 -21.418 1.00 23.33 H new ATOM 353 N TYR A 24 11.427 24.078 -16.396 1.00 12.22 N ATOM 354 CA TYR A 24 12.330 23.808 -15.285 1.00 20.13 C ATOM 355 C TYR A 24 11.663 22.913 -14.245 1.00 30.23 C ATOM 356 O TYR A 24 12.150 21.825 -13.940 1.00 61.42 O ATOM 357 CB TYR A 24 12.779 25.117 -14.635 1.00 13.24 C ATOM 358 CG TYR A 24 13.998 24.969 -13.752 1.00 23.53 C ATOM 359 CD1 TYR A 24 13.869 24.809 -12.377 1.00 4.30 C ATOM 360 CD2 TYR A 24 15.278 24.989 -14.292 1.00 64.34 C ATOM 361 CE1 TYR A 24 14.979 24.674 -11.567 1.00 2.04 C ATOM 362 CE2 TYR A 24 16.393 24.853 -13.489 1.00 2.14 C ATOM 363 CZ TYR A 24 16.240 24.696 -12.127 1.00 35.33 C ATOM 364 OH TYR A 24 17.349 24.561 -11.324 1.00 25.32 O ATOM 0 H TYR A 24 11.113 25.047 -16.458 1.00 12.22 H new ATOM 0 HA TYR A 24 13.203 23.288 -15.679 1.00 20.13 H new ATOM 0 HB2 TYR A 24 12.993 25.846 -15.417 1.00 13.24 H new ATOM 0 HB3 TYR A 24 11.958 25.518 -14.041 1.00 13.24 H new ATOM 0 HD1 TYR A 24 12.884 24.790 -11.935 1.00 4.30 H new ATOM 0 HD2 TYR A 24 15.403 25.113 -15.358 1.00 64.34 H new ATOM 0 HE1 TYR A 24 14.861 24.552 -10.500 1.00 2.04 H new ATOM 0 HE2 TYR A 24 17.381 24.869 -13.925 1.00 2.14 H new ATOM 0 HH TYR A 24 18.158 24.597 -11.875 1.00 25.32 H new ATOM 374 N CYS A 25 10.543 23.381 -13.705 1.00 2.20 N ATOM 375 CA CYS A 25 9.805 22.626 -12.699 1.00 1.24 C ATOM 376 C CYS A 25 9.367 21.271 -13.248 1.00 44.44 C ATOM 377 O CYS A 25 9.343 20.275 -12.526 1.00 64.14 O ATOM 378 CB CYS A 25 8.582 23.418 -12.231 1.00 55.10 C ATOM 379 SG CYS A 25 7.471 22.487 -11.126 1.00 3.34 S ATOM 0 H CYS A 25 10.126 24.280 -13.947 1.00 2.20 H new ATOM 0 HA CYS A 25 10.467 22.458 -11.850 1.00 1.24 H new ATOM 0 HB2 CYS A 25 8.920 24.317 -11.715 1.00 55.10 H new ATOM 0 HB3 CYS A 25 8.018 23.745 -13.105 1.00 55.10 H new ATOM 384 N ASN A 26 9.022 21.242 -14.532 1.00 22.11 N ATOM 385 CA ASN A 26 8.585 20.010 -15.178 1.00 51.12 C ATOM 386 C ASN A 26 9.630 18.910 -15.016 1.00 34.54 C ATOM 387 O ASN A 26 9.343 17.842 -14.477 1.00 70.34 O ATOM 388 CB ASN A 26 8.317 20.258 -16.664 1.00 71.33 C ATOM 389 CG ASN A 26 7.628 19.083 -17.331 1.00 10.33 C ATOM 390 OD1 ASN A 26 6.439 19.139 -17.640 1.00 1.52 O ATOM 391 ND2 ASN A 26 8.378 18.008 -17.555 1.00 31.15 N ATOM 0 H ASN A 26 9.037 22.057 -15.145 1.00 22.11 H new ATOM 0 HA ASN A 26 7.663 19.684 -14.697 1.00 51.12 H new ATOM 0 HB2 ASN A 26 7.699 21.149 -16.775 1.00 71.33 H new ATOM 0 HB3 ASN A 26 9.260 20.459 -17.172 1.00 71.33 H new ATOM 0 HD21 ASN A 26 7.971 17.186 -18.000 1.00 31.15 H new ATOM 0 HD22 ASN A 26 9.361 18.006 -17.282 1.00 31.15 H new ATOM 398 N ASP A 27 10.843 19.181 -15.486 1.00 73.45 N ATOM 399 CA ASP A 27 11.932 18.215 -15.392 1.00 23.42 C ATOM 400 C ASP A 27 12.414 18.079 -13.951 1.00 71.33 C ATOM 401 O ASP A 27 12.787 16.991 -13.509 1.00 41.22 O ATOM 402 CB ASP A 27 13.094 18.634 -16.294 1.00 52.13 C ATOM 403 CG ASP A 27 13.398 17.603 -17.363 1.00 4.11 C ATOM 404 OD1 ASP A 27 12.840 17.717 -18.474 1.00 74.13 O ATOM 405 OD2 ASP A 27 14.194 16.682 -17.088 1.00 31.31 O1- ATOM 0 H ASP A 27 11.097 20.061 -15.935 1.00 73.45 H new ATOM 0 HA ASP A 27 11.556 17.247 -15.724 1.00 23.42 H new ATOM 0 HB2 ASP A 27 12.857 19.586 -16.769 1.00 52.13 H new ATOM 0 HB3 ASP A 27 13.983 18.795 -15.685 1.00 52.13 H new ATOM 410 N LEU A 28 12.407 19.190 -13.222 1.00 23.52 N ATOM 411 CA LEU A 28 12.845 19.196 -11.831 1.00 55.10 C ATOM 412 C LEU A 28 12.056 18.181 -11.008 1.00 23.14 C ATOM 413 O LEU A 28 12.597 17.546 -10.103 1.00 42.44 O ATOM 414 CB LEU A 28 12.682 20.593 -11.231 1.00 32.10 C ATOM 415 CG LEU A 28 12.577 20.661 -9.707 1.00 52.54 C ATOM 416 CD1 LEU A 28 13.780 19.992 -9.058 1.00 54.24 C ATOM 417 CD2 LEU A 28 12.456 22.105 -9.244 1.00 72.21 C ATOM 0 H LEU A 28 12.103 20.099 -13.572 1.00 23.52 H new ATOM 0 HA LEU A 28 13.898 18.917 -11.806 1.00 55.10 H new ATOM 0 HB2 LEU A 28 13.530 21.202 -11.544 1.00 32.10 H new ATOM 0 HB3 LEU A 28 11.788 21.048 -11.657 1.00 32.10 H new ATOM 0 HG LEU A 28 11.679 20.125 -9.401 1.00 52.54 H new ATOM 0 HD11 LEU A 28 13.688 20.050 -7.973 1.00 54.24 H new ATOM 0 HD12 LEU A 28 13.823 18.946 -9.363 1.00 54.24 H new ATOM 0 HD13 LEU A 28 14.692 20.500 -9.372 1.00 54.24 H new ATOM 0 HD21 LEU A 28 12.382 22.134 -8.157 1.00 72.21 H new ATOM 0 HD22 LEU A 28 13.336 22.664 -9.563 1.00 72.21 H new ATOM 0 HD23 LEU A 28 11.563 22.553 -9.680 1.00 72.21 H new ATOM 429 N CYS A 29 10.775 18.034 -11.330 1.00 51.22 N ATOM 430 CA CYS A 29 9.912 17.096 -10.623 1.00 63.43 C ATOM 431 C CYS A 29 10.269 15.655 -10.976 1.00 20.21 C ATOM 432 O CYS A 29 10.193 14.761 -10.132 1.00 33.23 O ATOM 433 CB CYS A 29 8.444 17.367 -10.960 1.00 20.01 C ATOM 434 SG CYS A 29 7.734 18.802 -10.092 1.00 33.41 S ATOM 0 H CYS A 29 10.312 18.553 -12.076 1.00 51.22 H new ATOM 0 HA CYS A 29 10.064 17.237 -9.553 1.00 63.43 H new ATOM 0 HB2 CYS A 29 8.352 17.524 -12.035 1.00 20.01 H new ATOM 0 HB3 CYS A 29 7.857 16.482 -10.716 1.00 20.01 H new ATOM 439 N ILE A 30 10.658 15.438 -12.228 1.00 12.34 N ATOM 440 CA ILE A 30 11.028 14.107 -12.692 1.00 45.22 C ATOM 441 C ILE A 30 12.100 13.491 -11.799 1.00 64.52 C ATOM 442 O ILE A 30 11.934 12.385 -11.284 1.00 13.44 O ATOM 443 CB ILE A 30 11.542 14.140 -14.143 1.00 64.42 C ATOM 444 CG1 ILE A 30 10.500 14.780 -15.063 1.00 10.24 C ATOM 445 CG2 ILE A 30 11.881 12.734 -14.617 1.00 54.53 C ATOM 446 CD1 ILE A 30 9.156 14.085 -15.029 1.00 15.13 C ATOM 0 H ILE A 30 10.725 16.167 -12.939 1.00 12.34 H new ATOM 0 HA ILE A 30 10.127 13.496 -12.648 1.00 45.22 H new ATOM 0 HB ILE A 30 12.449 14.744 -14.177 1.00 64.42 H new ATOM 0 HG12 ILE A 30 10.368 15.824 -14.778 1.00 10.24 H new ATOM 0 HG13 ILE A 30 10.877 14.774 -16.086 1.00 10.24 H new ATOM 0 HG21 ILE A 30 12.243 12.774 -15.644 1.00 54.53 H new ATOM 0 HG22 ILE A 30 12.654 12.310 -13.976 1.00 54.53 H new ATOM 0 HG23 ILE A 30 10.989 12.109 -14.571 1.00 54.53 H new ATOM 0 HD11 ILE A 30 8.467 14.592 -15.705 1.00 15.13 H new ATOM 0 HD12 ILE A 30 9.275 13.048 -15.343 1.00 15.13 H new ATOM 0 HD13 ILE A 30 8.757 14.114 -14.015 1.00 15.13 H new ATOM 458 N LYS A 31 13.200 14.215 -11.618 1.00 23.12 N ATOM 459 CA LYS A 31 14.299 13.743 -10.784 1.00 75.12 C ATOM 460 C LYS A 31 13.794 13.309 -9.412 1.00 3.30 C ATOM 461 O LYS A 31 14.199 12.271 -8.890 1.00 63.15 O ATOM 462 CB LYS A 31 15.355 14.840 -10.628 1.00 61.44 C ATOM 463 CG LYS A 31 16.645 14.356 -9.991 1.00 15.25 C ATOM 464 CD LYS A 31 17.864 14.903 -10.713 1.00 20.24 C ATOM 465 CE LYS A 31 19.136 14.681 -9.909 1.00 64.52 C ATOM 466 NZ LYS A 31 19.572 13.257 -9.944 1.00 24.12 N1+ ATOM 0 H LYS A 31 13.354 15.132 -12.038 1.00 23.12 H new ATOM 0 HA LYS A 31 14.750 12.880 -11.274 1.00 75.12 H new ATOM 0 HB2 LYS A 31 15.579 15.259 -11.609 1.00 61.44 H new ATOM 0 HB3 LYS A 31 14.942 15.647 -10.023 1.00 61.44 H new ATOM 0 HG2 LYS A 31 16.673 14.663 -8.945 1.00 15.25 H new ATOM 0 HG3 LYS A 31 16.672 13.266 -10.004 1.00 15.25 H new ATOM 0 HD2 LYS A 31 17.959 14.420 -11.686 1.00 20.24 H new ATOM 0 HD3 LYS A 31 17.731 15.969 -10.898 1.00 20.24 H new ATOM 0 HE2 LYS A 31 19.931 15.314 -10.304 1.00 64.52 H new ATOM 0 HE3 LYS A 31 18.970 14.985 -8.875 1.00 64.52 H new ATOM 0 HZ1 LYS A 31 20.442 13.146 -9.385 1.00 24.12 H new ATOM 0 HZ2 LYS A 31 18.824 12.655 -9.544 1.00 24.12 H new ATOM 0 HZ3 LYS A 31 19.755 12.974 -10.928 1.00 24.12 H new ATOM 480 N HIS A 32 12.905 14.110 -8.833 1.00 44.41 N ATOM 481 CA HIS A 32 12.342 13.807 -7.522 1.00 31.42 C ATOM 482 C HIS A 32 11.527 12.518 -7.566 1.00 3.24 C ATOM 483 O HIS A 32 11.429 11.801 -6.571 1.00 61.32 O ATOM 484 CB HIS A 32 11.465 14.964 -7.040 1.00 45.40 C ATOM 485 CG HIS A 32 12.246 16.139 -6.537 1.00 73.41 C ATOM 486 ND1 HIS A 32 12.101 16.649 -5.264 1.00 51.01 N ATOM 487 CD2 HIS A 32 13.185 16.902 -7.142 1.00 34.41 C ATOM 488 CE1 HIS A 32 12.916 17.677 -5.109 1.00 32.10 C ATOM 489 NE2 HIS A 32 13.585 17.852 -6.234 1.00 13.13 N ATOM 0 H HIS A 32 12.559 14.974 -9.251 1.00 44.41 H new ATOM 0 HA HIS A 32 13.166 13.671 -6.822 1.00 31.42 H new ATOM 0 HB2 HIS A 32 10.824 15.289 -7.859 1.00 45.40 H new ATOM 0 HB3 HIS A 32 10.810 14.606 -6.245 1.00 45.40 H new ATOM 0 HD2 HIS A 32 13.552 16.786 -8.151 1.00 34.41 H new ATOM 0 HE1 HIS A 32 13.018 18.273 -4.214 1.00 32.10 H new ATOM 0 HE2 HIS A 32 14.285 18.575 -6.401 1.00 13.13 H new ATOM 497 N GLY A 33 10.942 12.232 -8.725 1.00 33.31 N ATOM 498 CA GLY A 33 10.142 11.031 -8.875 1.00 61.22 C ATOM 499 C GLY A 33 8.685 11.336 -9.156 1.00 53.41 C ATOM 500 O GLY A 33 7.796 10.590 -8.744 1.00 65.43 O ATOM 0 H GLY A 33 11.008 12.811 -9.562 1.00 33.31 H new ATOM 0 HA2 GLY A 33 10.547 10.428 -9.688 1.00 61.22 H new ATOM 0 HA3 GLY A 33 10.216 10.433 -7.967 1.00 61.22 H new ATOM 504 N ALA A 34 8.436 12.437 -9.858 1.00 30.25 N ATOM 505 CA ALA A 34 7.076 12.839 -10.193 1.00 10.41 C ATOM 506 C ALA A 34 6.801 12.656 -11.682 1.00 5.44 C ATOM 507 O ALA A 34 7.724 12.482 -12.476 1.00 62.42 O ATOM 508 CB ALA A 34 6.837 14.285 -9.783 1.00 71.43 C ATOM 0 H ALA A 34 9.159 13.067 -10.206 1.00 30.25 H new ATOM 0 HA ALA A 34 6.387 12.199 -9.642 1.00 10.41 H new ATOM 0 HB1 ALA A 34 5.817 14.572 -10.039 1.00 71.43 H new ATOM 0 HB2 ALA A 34 6.984 14.387 -8.708 1.00 71.43 H new ATOM 0 HB3 ALA A 34 7.539 14.933 -10.308 1.00 71.43 H new ATOM 514 N GLU A 35 5.525 12.698 -12.053 1.00 44.45 N ATOM 515 CA GLU A 35 5.129 12.535 -13.447 1.00 40.10 C ATOM 516 C GLU A 35 5.459 13.786 -14.255 1.00 65.31 C ATOM 517 O GLU A 35 5.956 13.700 -15.378 1.00 72.03 O ATOM 518 CB GLU A 35 3.633 12.230 -13.543 1.00 4.44 C ATOM 519 CG GLU A 35 3.134 12.079 -14.970 1.00 71.32 C ATOM 520 CD GLU A 35 3.531 10.754 -15.590 1.00 53.52 C ATOM 521 OE1 GLU A 35 4.089 10.766 -16.707 1.00 70.20 O ATOM 522 OE2 GLU A 35 3.284 9.705 -14.958 1.00 34.44 O1- ATOM 0 H GLU A 35 4.748 12.843 -11.408 1.00 44.45 H new ATOM 0 HA GLU A 35 5.689 11.697 -13.863 1.00 40.10 H new ATOM 0 HB2 GLU A 35 3.422 11.312 -12.994 1.00 4.44 H new ATOM 0 HB3 GLU A 35 3.076 13.029 -13.055 1.00 4.44 H new ATOM 0 HG2 GLU A 35 2.048 12.171 -14.983 1.00 71.32 H new ATOM 0 HG3 GLU A 35 3.530 12.893 -15.577 1.00 71.32 H new ATOM 529 N SER A 36 5.177 14.948 -13.676 1.00 34.42 N ATOM 530 CA SER A 36 5.439 16.218 -14.344 1.00 13.32 C ATOM 531 C SER A 36 5.478 17.364 -13.337 1.00 32.22 C ATOM 532 O SER A 36 5.329 17.154 -12.133 1.00 5.00 O ATOM 533 CB SER A 36 4.369 16.491 -15.403 1.00 42.31 C ATOM 534 OG SER A 36 4.934 17.095 -16.554 1.00 73.25 O ATOM 0 H SER A 36 4.767 15.037 -12.746 1.00 34.42 H new ATOM 0 HA SER A 36 6.413 16.151 -14.830 1.00 13.32 H new ATOM 0 HB2 SER A 36 3.881 15.557 -15.681 1.00 42.31 H new ATOM 0 HB3 SER A 36 3.599 17.141 -14.988 1.00 42.31 H new ATOM 0 HG SER A 36 5.302 17.972 -16.316 1.00 73.25 H new ATOM 540 N GLY A 37 5.679 18.579 -13.838 1.00 23.42 N ATOM 541 CA GLY A 37 5.735 19.740 -12.970 1.00 64.32 C ATOM 542 C GLY A 37 5.499 21.036 -13.721 1.00 62.21 C ATOM 543 O GLY A 37 5.933 21.187 -14.862 1.00 53.32 O ATOM 0 H GLY A 37 5.804 18.780 -14.830 1.00 23.42 H new ATOM 0 HA2 GLY A 37 4.988 19.638 -12.183 1.00 64.32 H new ATOM 0 HA3 GLY A 37 6.709 19.778 -12.482 1.00 64.32 H new ATOM 547 N GLU A 38 4.809 21.974 -13.078 1.00 4.13 N ATOM 548 CA GLU A 38 4.515 23.262 -13.694 1.00 53.53 C ATOM 549 C GLU A 38 4.632 24.391 -12.675 1.00 45.35 C ATOM 550 O GLU A 38 4.507 24.171 -11.470 1.00 50.04 O ATOM 551 CB GLU A 38 3.111 23.253 -14.303 1.00 5.33 C ATOM 552 CG GLU A 38 1.998 23.309 -13.270 1.00 62.52 C ATOM 553 CD GLU A 38 0.618 23.303 -13.897 1.00 44.45 C ATOM 554 OE1 GLU A 38 0.123 24.394 -14.251 1.00 32.51 O ATOM 555 OE2 GLU A 38 0.033 22.208 -14.034 1.00 42.11 O1- ATOM 0 H GLU A 38 4.444 21.865 -12.132 1.00 4.13 H new ATOM 0 HA GLU A 38 5.245 23.433 -14.485 1.00 53.53 H new ATOM 0 HB2 GLU A 38 3.012 24.103 -14.978 1.00 5.33 H new ATOM 0 HB3 GLU A 38 2.991 22.352 -14.905 1.00 5.33 H new ATOM 0 HG2 GLU A 38 2.090 22.457 -12.596 1.00 62.52 H new ATOM 0 HG3 GLU A 38 2.114 24.208 -12.665 1.00 62.52 H new ATOM 562 N CYS A 39 4.871 25.602 -13.167 1.00 32.53 N ATOM 563 CA CYS A 39 5.007 26.768 -12.300 1.00 61.25 C ATOM 564 C CYS A 39 3.641 27.372 -11.987 1.00 34.24 C ATOM 565 O CYS A 39 2.718 27.306 -12.800 1.00 51.12 O ATOM 566 CB CYS A 39 5.902 27.818 -12.960 1.00 4.32 C ATOM 567 SG CYS A 39 7.677 27.410 -12.921 1.00 13.33 S ATOM 0 H CYS A 39 4.975 25.802 -14.162 1.00 32.53 H new ATOM 0 HA CYS A 39 5.466 26.445 -11.366 1.00 61.25 H new ATOM 0 HB2 CYS A 39 5.592 27.945 -13.997 1.00 4.32 H new ATOM 0 HB3 CYS A 39 5.749 28.776 -12.462 1.00 4.32 H new ATOM 695 N ALA A 48 6.335 29.517 -7.926 1.00 25.22 N ATOM 696 CA ALA A 48 6.681 28.273 -7.248 1.00 20.31 C ATOM 697 C ALA A 48 6.593 27.085 -8.200 1.00 62.03 C ATOM 698 O ALA A 48 5.983 27.175 -9.264 1.00 5.43 O ATOM 699 CB ALA A 48 5.773 28.058 -6.046 1.00 11.11 C ATOM 0 HA ALA A 48 7.712 28.351 -6.902 1.00 20.31 H new ATOM 0 HB1 ALA A 48 6.042 27.126 -5.549 1.00 11.11 H new ATOM 0 HB2 ALA A 48 5.890 28.888 -5.349 1.00 11.11 H new ATOM 0 HB3 ALA A 48 4.736 28.006 -6.378 1.00 11.11 H new ATOM 705 N CYS A 49 7.208 25.973 -7.808 1.00 64.13 N ATOM 706 CA CYS A 49 7.200 24.767 -8.626 1.00 15.45 C ATOM 707 C CYS A 49 6.187 23.756 -8.096 1.00 75.41 C ATOM 708 O CYS A 49 6.274 23.320 -6.949 1.00 63.42 O ATOM 709 CB CYS A 49 8.595 24.139 -8.659 1.00 71.42 C ATOM 710 SG CYS A 49 8.659 22.513 -9.477 1.00 55.34 S ATOM 0 H CYS A 49 7.718 25.883 -6.929 1.00 64.13 H new ATOM 0 HA CYS A 49 6.911 25.047 -9.639 1.00 15.45 H new ATOM 0 HB2 CYS A 49 9.276 24.819 -9.172 1.00 71.42 H new ATOM 0 HB3 CYS A 49 8.959 24.034 -7.637 1.00 71.42 H new ATOM 715 N TRP A 50 5.230 23.389 -8.940 1.00 1.42 N ATOM 716 CA TRP A 50 4.201 22.429 -8.556 1.00 74.15 C ATOM 717 C TRP A 50 4.539 21.034 -9.071 1.00 11.11 C ATOM 718 O TRP A 50 4.998 20.873 -10.201 1.00 1.23 O ATOM 719 CB TRP A 50 2.839 22.869 -9.095 1.00 4.25 C ATOM 720 CG TRP A 50 1.792 21.800 -9.004 1.00 22.14 C ATOM 721 CD1 TRP A 50 1.564 20.797 -9.903 1.00 34.40 C ATOM 722 CD2 TRP A 50 0.829 21.630 -7.958 1.00 63.14 C ATOM 723 NE1 TRP A 50 0.517 20.015 -9.478 1.00 15.21 N ATOM 724 CE2 TRP A 50 0.051 20.503 -8.287 1.00 15.42 C ATOM 725 CE3 TRP A 50 0.551 22.319 -6.773 1.00 10.00 C ATOM 726 CZ2 TRP A 50 -0.987 20.053 -7.475 1.00 13.34 C ATOM 727 CZ3 TRP A 50 -0.478 21.869 -5.968 1.00 40.24 C ATOM 728 CH2 TRP A 50 -1.237 20.746 -6.321 1.00 20.44 C ATOM 0 H TRP A 50 5.145 23.741 -9.894 1.00 1.42 H new ATOM 0 HA TRP A 50 4.159 22.394 -7.467 1.00 74.15 H new ATOM 0 HB2 TRP A 50 2.503 23.745 -8.541 1.00 4.25 H new ATOM 0 HB3 TRP A 50 2.949 23.173 -10.136 1.00 4.25 H new ATOM 0 HD1 TRP A 50 2.124 20.642 -10.813 1.00 34.40 H new ATOM 0 HE1 TRP A 50 0.147 19.202 -9.971 1.00 15.21 H new ATOM 0 HE3 TRP A 50 1.130 23.187 -6.492 1.00 10.00 H new ATOM 0 HZ2 TRP A 50 -1.574 19.188 -7.746 1.00 13.34 H new ATOM 0 HZ3 TRP A 50 -0.701 22.393 -5.050 1.00 40.24 H new ATOM 0 HH2 TRP A 50 -2.035 20.420 -5.670 1.00 20.44 H new ATOM 739 N CYS A 51 4.308 20.028 -8.234 1.00 52.11 N ATOM 740 CA CYS A 51 4.588 18.646 -8.604 1.00 24.11 C ATOM 741 C CYS A 51 3.328 17.791 -8.507 1.00 3.13 C ATOM 742 O CYS A 51 2.569 17.892 -7.544 1.00 42.43 O ATOM 743 CB CYS A 51 5.681 18.066 -7.705 1.00 64.12 C ATOM 744 SG CYS A 51 7.368 18.582 -8.158 1.00 12.42 S ATOM 0 H CYS A 51 3.928 20.144 -7.295 1.00 52.11 H new ATOM 0 HA CYS A 51 4.934 18.636 -9.638 1.00 24.11 H new ATOM 0 HB2 CYS A 51 5.486 18.364 -6.675 1.00 64.12 H new ATOM 0 HB3 CYS A 51 5.624 16.978 -7.738 1.00 64.12 H new ATOM 749 N VAL A 52 3.112 16.948 -9.512 1.00 54.44 N ATOM 750 CA VAL A 52 1.946 16.073 -9.540 1.00 1.41 C ATOM 751 C VAL A 52 2.282 14.691 -8.992 1.00 35.23 C ATOM 752 O VAL A 52 3.403 14.206 -9.143 1.00 32.43 O ATOM 753 CB VAL A 52 1.390 15.926 -10.969 1.00 54.13 C ATOM 754 CG1 VAL A 52 2.455 15.369 -11.901 1.00 63.20 C ATOM 755 CG2 VAL A 52 0.154 15.039 -10.969 1.00 52.22 C ATOM 0 H VAL A 52 3.730 16.853 -10.318 1.00 54.44 H new ATOM 0 HA VAL A 52 1.188 16.536 -8.908 1.00 1.41 H new ATOM 0 HB VAL A 52 1.103 16.912 -11.333 1.00 54.13 H new ATOM 0 HG11 VAL A 52 2.044 15.272 -12.906 1.00 63.20 H new ATOM 0 HG12 VAL A 52 3.310 16.045 -11.922 1.00 63.20 H new ATOM 0 HG13 VAL A 52 2.775 14.390 -11.544 1.00 63.20 H new ATOM 0 HG21 VAL A 52 -0.227 14.945 -11.986 1.00 52.22 H new ATOM 0 HG22 VAL A 52 0.414 14.052 -10.587 1.00 52.22 H new ATOM 0 HG23 VAL A 52 -0.613 15.483 -10.334 1.00 52.22 H new ATOM 765 N LYS A 53 1.302 14.061 -8.352 1.00 51.52 N ATOM 766 CA LYS A 53 1.491 12.732 -7.782 1.00 13.22 C ATOM 767 C LYS A 53 2.873 12.604 -7.149 1.00 64.34 C ATOM 768 O LYS A 53 3.550 11.587 -7.312 1.00 33.52 O ATOM 769 CB LYS A 53 1.310 11.661 -8.859 1.00 33.14 C ATOM 770 CG LYS A 53 2.345 11.733 -9.969 1.00 4.22 C ATOM 771 CD LYS A 53 2.461 10.412 -10.710 1.00 55.13 C ATOM 772 CE LYS A 53 3.897 9.913 -10.739 1.00 4.23 C ATOM 773 NZ LYS A 53 4.196 9.154 -11.985 1.00 64.11 N1+ ATOM 0 H LYS A 53 0.369 14.450 -8.215 1.00 51.52 H new ATOM 0 HA LYS A 53 0.740 12.587 -7.006 1.00 13.22 H new ATOM 0 HB2 LYS A 53 1.358 10.677 -8.393 1.00 33.14 H new ATOM 0 HB3 LYS A 53 0.315 11.760 -9.294 1.00 33.14 H new ATOM 0 HG2 LYS A 53 2.073 12.522 -10.670 1.00 4.22 H new ATOM 0 HG3 LYS A 53 3.314 12.001 -9.547 1.00 4.22 H new ATOM 0 HD2 LYS A 53 1.826 9.668 -10.230 1.00 55.13 H new ATOM 0 HD3 LYS A 53 2.096 10.533 -11.730 1.00 55.13 H new ATOM 0 HE2 LYS A 53 4.578 10.761 -10.658 1.00 4.23 H new ATOM 0 HE3 LYS A 53 4.077 9.276 -9.873 1.00 4.23 H new ATOM 0 HZ1 LYS A 53 4.717 8.286 -11.746 1.00 64.11 H new ATOM 0 HZ2 LYS A 53 3.306 8.903 -12.461 1.00 64.11 H new ATOM 0 HZ3 LYS A 53 4.774 9.742 -12.619 1.00 64.11 H new ATOM 787 N LEU A 54 3.287 13.639 -6.426 1.00 73.42 N ATOM 788 CA LEU A 54 4.589 13.641 -5.768 1.00 32.35 C ATOM 789 C LEU A 54 4.593 12.698 -4.568 1.00 41.42 C ATOM 790 O LEU A 54 3.677 12.695 -3.747 1.00 13.33 O ATOM 791 CB LEU A 54 4.953 15.058 -5.320 1.00 4.33 C ATOM 792 CG LEU A 54 6.447 15.361 -5.202 1.00 13.31 C ATOM 793 CD1 LEU A 54 7.127 15.225 -6.555 1.00 41.40 C ATOM 794 CD2 LEU A 54 6.665 16.754 -4.632 1.00 71.44 C ATOM 0 H LEU A 54 2.740 14.488 -6.281 1.00 73.42 H new ATOM 0 HA LEU A 54 5.332 13.291 -6.484 1.00 32.35 H new ATOM 0 HB2 LEU A 54 4.514 15.764 -6.024 1.00 4.33 H new ATOM 0 HB3 LEU A 54 4.488 15.242 -4.352 1.00 4.33 H new ATOM 0 HG LEU A 54 6.892 14.637 -4.520 1.00 13.31 H new ATOM 0 HD11 LEU A 54 8.190 15.444 -6.452 1.00 41.40 H new ATOM 0 HD12 LEU A 54 7.001 14.208 -6.925 1.00 41.40 H new ATOM 0 HD13 LEU A 54 6.679 15.926 -7.260 1.00 41.40 H new ATOM 0 HD21 LEU A 54 7.734 16.952 -4.555 1.00 71.44 H new ATOM 0 HD22 LEU A 54 6.205 17.492 -5.289 1.00 71.44 H new ATOM 0 HD23 LEU A 54 6.212 16.817 -3.643 1.00 71.44 H new ATOM 806 N PRO A 55 5.651 11.880 -4.463 1.00 2.22 N ATOM 807 CA PRO A 55 5.802 10.920 -3.366 1.00 52.23 C ATOM 808 C PRO A 55 6.074 11.604 -2.030 1.00 61.32 C ATOM 809 O PRO A 55 6.733 12.641 -1.976 1.00 73.55 O ATOM 810 CB PRO A 55 7.009 10.081 -3.793 1.00 12.32 C ATOM 811 CG PRO A 55 7.791 10.973 -4.695 1.00 4.22 C ATOM 812 CD PRO A 55 6.781 11.830 -5.406 1.00 52.32 C ATOM 0 HA PRO A 55 4.895 10.337 -3.207 1.00 52.23 H new ATOM 0 HB2 PRO A 55 7.601 9.772 -2.931 1.00 12.32 H new ATOM 0 HB3 PRO A 55 6.697 9.172 -4.308 1.00 12.32 H new ATOM 0 HG2 PRO A 55 8.492 11.585 -4.127 1.00 4.22 H new ATOM 0 HG3 PRO A 55 8.379 10.392 -5.405 1.00 4.22 H new ATOM 0 HD2 PRO A 55 7.174 12.825 -5.615 1.00 52.32 H new ATOM 0 HD3 PRO A 55 6.488 11.396 -6.362 1.00 52.32 H new ATOM 820 N LYS A 56 5.562 11.015 -0.954 1.00 71.02 N ATOM 821 CA LYS A 56 5.750 11.566 0.382 1.00 11.21 C ATOM 822 C LYS A 56 7.233 11.667 0.724 1.00 14.11 C ATOM 823 O LYS A 56 7.648 12.551 1.474 1.00 22.21 O ATOM 824 CB LYS A 56 5.035 10.698 1.419 1.00 30.52 C ATOM 825 CG LYS A 56 3.588 10.399 1.067 1.00 75.11 C ATOM 826 CD LYS A 56 2.888 9.640 2.183 1.00 40.13 C ATOM 827 CE LYS A 56 2.619 10.536 3.382 1.00 75.31 C ATOM 828 NZ LYS A 56 2.049 9.774 4.527 1.00 44.22 N1+ ATOM 0 H LYS A 56 5.013 10.156 -0.982 1.00 71.02 H new ATOM 0 HA LYS A 56 5.322 12.568 0.399 1.00 11.21 H new ATOM 0 HB2 LYS A 56 5.575 9.758 1.528 1.00 30.52 H new ATOM 0 HB3 LYS A 56 5.069 11.200 2.386 1.00 30.52 H new ATOM 0 HG2 LYS A 56 3.059 11.332 0.873 1.00 75.11 H new ATOM 0 HG3 LYS A 56 3.549 9.814 0.148 1.00 75.11 H new ATOM 0 HD2 LYS A 56 1.947 9.233 1.813 1.00 40.13 H new ATOM 0 HD3 LYS A 56 3.503 8.794 2.490 1.00 40.13 H new ATOM 0 HE2 LYS A 56 3.547 11.017 3.692 1.00 75.31 H new ATOM 0 HE3 LYS A 56 1.929 11.330 3.095 1.00 75.31 H new ATOM 0 HZ1 LYS A 56 1.880 10.420 5.324 1.00 44.22 H new ATOM 0 HZ2 LYS A 56 1.151 9.336 4.240 1.00 44.22 H new ATOM 0 HZ3 LYS A 56 2.718 9.033 4.818 1.00 44.22 H new ATOM 842 N SER A 57 8.028 10.757 0.170 1.00 2.13 N ATOM 843 CA SER A 57 9.464 10.743 0.419 1.00 33.33 C ATOM 844 C SER A 57 10.076 12.115 0.153 1.00 62.13 C ATOM 845 O SER A 57 11.002 12.539 0.844 1.00 23.33 O ATOM 846 CB SER A 57 10.145 9.690 -0.458 1.00 1.10 C ATOM 847 OG SER A 57 9.665 8.391 -0.161 1.00 53.21 O ATOM 0 H SER A 57 7.701 10.020 -0.454 1.00 2.13 H new ATOM 0 HA SER A 57 9.623 10.491 1.467 1.00 33.33 H new ATOM 0 HB2 SER A 57 9.965 9.916 -1.509 1.00 1.10 H new ATOM 0 HB3 SER A 57 11.223 9.726 -0.304 1.00 1.10 H new ATOM 0 HG SER A 57 10.114 7.737 -0.736 1.00 53.21 H new ATOM 853 N GLU A 58 9.551 12.805 -0.855 1.00 1.11 N ATOM 854 CA GLU A 58 10.044 14.130 -1.213 1.00 12.11 C ATOM 855 C GLU A 58 9.504 15.189 -0.257 1.00 61.31 C ATOM 856 O GLU A 58 8.449 15.028 0.357 1.00 74.24 O ATOM 857 CB GLU A 58 9.648 14.475 -2.650 1.00 23.11 C ATOM 858 CG GLU A 58 10.300 13.582 -3.692 1.00 44.10 C ATOM 859 CD GLU A 58 11.805 13.754 -3.750 1.00 73.22 C ATOM 860 OE1 GLU A 58 12.330 14.627 -3.027 1.00 52.22 O ATOM 861 OE2 GLU A 58 12.458 13.017 -4.518 1.00 73.13 O1- ATOM 0 H GLU A 58 8.785 12.468 -1.438 1.00 1.11 H new ATOM 0 HA GLU A 58 11.131 14.117 -1.136 1.00 12.11 H new ATOM 0 HB2 GLU A 58 8.565 14.401 -2.747 1.00 23.11 H new ATOM 0 HB3 GLU A 58 9.916 15.512 -2.853 1.00 23.11 H new ATOM 0 HG2 GLU A 58 10.066 12.541 -3.470 1.00 44.10 H new ATOM 0 HG3 GLU A 58 9.875 13.803 -4.671 1.00 44.10 H new ATOM 868 N PRO A 59 10.245 16.299 -0.126 1.00 2.13 N ATOM 869 CA PRO A 59 9.861 17.408 0.753 1.00 51.42 C ATOM 870 C PRO A 59 8.642 18.163 0.235 1.00 2.41 C ATOM 871 O PRO A 59 8.283 18.053 -0.937 1.00 14.50 O ATOM 872 CB PRO A 59 11.095 18.312 0.744 1.00 51.43 C ATOM 873 CG PRO A 59 11.773 18.014 -0.549 1.00 64.20 C ATOM 874 CD PRO A 59 11.513 16.560 -0.827 1.00 62.41 C ATOM 0 HA PRO A 59 9.578 17.061 1.747 1.00 51.42 H new ATOM 0 HB2 PRO A 59 10.816 19.364 0.812 1.00 51.43 H new ATOM 0 HB3 PRO A 59 11.747 18.100 1.591 1.00 51.43 H new ATOM 0 HG2 PRO A 59 11.380 18.641 -1.349 1.00 64.20 H new ATOM 0 HG3 PRO A 59 12.843 18.214 -0.484 1.00 64.20 H new ATOM 0 HD2 PRO A 59 11.429 16.364 -1.896 1.00 62.41 H new ATOM 0 HD3 PRO A 59 12.318 15.929 -0.450 1.00 62.41 H new ATOM 882 N ILE A 60 8.009 18.931 1.117 1.00 53.33 N ATOM 883 CA ILE A 60 6.832 19.706 0.747 1.00 20.21 C ATOM 884 C ILE A 60 6.738 20.989 1.567 1.00 2.51 C ATOM 885 O ILE A 60 7.376 21.120 2.611 1.00 30.11 O ATOM 886 CB ILE A 60 5.539 18.892 0.939 1.00 31.53 C ATOM 887 CG1 ILE A 60 5.492 18.292 2.346 1.00 23.34 C ATOM 888 CG2 ILE A 60 5.441 17.796 -0.112 1.00 52.22 C ATOM 889 CD1 ILE A 60 4.220 17.528 2.636 1.00 71.21 C ATOM 0 H ILE A 60 8.292 19.032 2.092 1.00 53.33 H new ATOM 0 HA ILE A 60 6.940 19.959 -0.308 1.00 20.21 H new ATOM 0 HB ILE A 60 4.686 19.561 0.820 1.00 31.53 H new ATOM 0 HG12 ILE A 60 6.344 17.625 2.476 1.00 23.34 H new ATOM 0 HG13 ILE A 60 5.600 19.093 3.077 1.00 23.34 H new ATOM 0 HG21 ILE A 60 4.522 17.230 0.037 1.00 52.22 H new ATOM 0 HG22 ILE A 60 5.434 18.244 -1.106 1.00 52.22 H new ATOM 0 HG23 ILE A 60 6.297 17.128 -0.022 1.00 52.22 H new ATOM 0 HD11 ILE A 60 4.257 17.131 3.651 1.00 71.21 H new ATOM 0 HD12 ILE A 60 3.364 18.196 2.539 1.00 71.21 H new ATOM 0 HD13 ILE A 60 4.120 16.705 1.928 1.00 71.21 H new ATOM 901 N LYS A 61 5.936 21.933 1.087 1.00 32.50 N ATOM 902 CA LYS A 61 5.755 23.206 1.776 1.00 54.02 C ATOM 903 C LYS A 61 5.021 23.008 3.099 1.00 22.45 C ATOM 904 O LYS A 61 3.990 22.340 3.155 1.00 4.10 O ATOM 905 CB LYS A 61 4.978 24.182 0.890 1.00 71.21 C ATOM 906 CG LYS A 61 4.927 25.596 1.442 1.00 71.34 C ATOM 907 CD LYS A 61 6.321 26.167 1.640 1.00 5.13 C ATOM 908 CE LYS A 61 6.271 27.628 2.061 1.00 15.45 C ATOM 909 NZ LYS A 61 5.379 27.836 3.235 1.00 73.54 N1+ ATOM 0 H LYS A 61 5.401 21.841 0.224 1.00 32.50 H new ATOM 0 HA LYS A 61 6.741 23.621 1.986 1.00 54.02 H new ATOM 0 HB2 LYS A 61 5.434 24.204 -0.100 1.00 71.21 H new ATOM 0 HB3 LYS A 61 3.960 23.813 0.764 1.00 71.21 H new ATOM 0 HG2 LYS A 61 4.365 26.234 0.760 1.00 71.34 H new ATOM 0 HG3 LYS A 61 4.394 25.598 2.393 1.00 71.34 H new ATOM 0 HD2 LYS A 61 6.849 25.587 2.397 1.00 5.13 H new ATOM 0 HD3 LYS A 61 6.888 26.073 0.714 1.00 5.13 H new ATOM 0 HE2 LYS A 61 7.277 27.971 2.304 1.00 15.45 H new ATOM 0 HE3 LYS A 61 5.920 28.235 1.226 1.00 15.45 H new ATOM 0 HZ1 LYS A 61 5.549 28.780 3.638 1.00 73.54 H new ATOM 0 HZ2 LYS A 61 4.386 27.762 2.934 1.00 73.54 H new ATOM 0 HZ3 LYS A 61 5.578 27.112 3.954 1.00 73.54 H new