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 26 ASN : amide:sc= -0.577 K(o=-0.68,f=1.5) USER MOD Set 1.2: A 36 SER OG : rot 180:sc= -0.1 USER MOD Set 2.1: A 17 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 32 HIS : no HD1:sc= -3.95! C(o=-3.9!,f=-5.6!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -2.22 K(o=-2.2,f=-5.3!) USER MOD Single : A 13 HIS : no HD1:sc= -0.197 X(o=-0.2,f=-0.063) USER MOD Single : A 14 ASN : amide:sc= -0.323 X(o=-0.32,f=0) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.097) 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+ -156:sc=-0.000924 (180deg=-0.804) 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+ 149:sc= -0.137 (180deg=-0.716) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 4 0.947 8.471 -3.550 1.00 5.35 N ATOM 39 CA VAL A 4 1.386 9.801 -3.956 1.00 45.52 C ATOM 40 C VAL A 4 0.231 10.796 -3.920 1.00 52.14 C ATOM 41 O VAL A 4 -0.936 10.407 -3.949 1.00 72.32 O ATOM 42 CB VAL A 4 1.990 9.783 -5.373 1.00 42.22 C ATOM 43 CG1 VAL A 4 3.372 9.146 -5.356 1.00 73.04 C ATOM 44 CG2 VAL A 4 1.068 9.051 -6.336 1.00 74.25 C ATOM 0 HA VAL A 4 2.152 10.113 -3.246 1.00 45.52 H new ATOM 0 HB VAL A 4 2.094 10.812 -5.718 1.00 42.22 H new ATOM 0 HG11 VAL A 4 3.783 9.142 -6.365 1.00 73.04 H new ATOM 0 HG12 VAL A 4 4.028 9.717 -4.699 1.00 73.04 H new ATOM 0 HG13 VAL A 4 3.296 8.122 -4.991 1.00 73.04 H new ATOM 0 HG21 VAL A 4 1.511 9.048 -7.332 1.00 74.25 H new ATOM 0 HG22 VAL A 4 0.929 8.024 -5.997 1.00 74.25 H new ATOM 0 HG23 VAL A 4 0.102 9.555 -6.370 1.00 74.25 H new ATOM 54 N ARG A 5 0.567 12.080 -3.857 1.00 24.13 N ATOM 55 CA ARG A 5 -0.443 13.131 -3.817 1.00 15.21 C ATOM 56 C ARG A 5 0.107 14.435 -4.390 1.00 32.42 C ATOM 57 O ARG A 5 1.245 14.814 -4.115 1.00 12.31 O ATOM 58 CB ARG A 5 -0.920 13.354 -2.380 1.00 13.41 C ATOM 59 CG ARG A 5 0.023 14.211 -1.552 1.00 5.20 C ATOM 60 CD ARG A 5 1.370 13.532 -1.360 1.00 11.11 C ATOM 61 NE ARG A 5 2.074 14.036 -0.184 1.00 23.40 N ATOM 62 CZ ARG A 5 1.679 13.807 1.064 1.00 63.22 C ATOM 63 NH1 ARG A 5 0.591 13.086 1.297 1.00 24.44 N1+ ATOM 64 NH2 ARG A 5 2.374 14.300 2.082 1.00 4.23 N ATOM 0 H ARG A 5 1.529 12.418 -3.833 1.00 24.13 H new ATOM 0 HA ARG A 5 -1.288 12.813 -4.428 1.00 15.21 H new ATOM 0 HB2 ARG A 5 -1.902 13.826 -2.401 1.00 13.41 H new ATOM 0 HB3 ARG A 5 -1.042 12.387 -1.892 1.00 13.41 H new ATOM 0 HG2 ARG A 5 0.166 15.174 -2.042 1.00 5.20 H new ATOM 0 HG3 ARG A 5 -0.426 14.412 -0.579 1.00 5.20 H new ATOM 0 HD2 ARG A 5 1.223 12.456 -1.261 1.00 11.11 H new ATOM 0 HD3 ARG A 5 1.985 13.690 -2.246 1.00 11.11 H new ATOM 0 HE ARG A 5 2.915 14.595 -0.328 1.00 23.40 H new ATOM 0 HH11 ARG A 5 0.055 12.705 0.517 1.00 24.44 H new ATOM 0 HH12 ARG A 5 0.290 12.912 2.256 1.00 24.44 H new ATOM 0 HH21 ARG A 5 3.212 14.855 1.906 1.00 4.23 H new ATOM 0 HH22 ARG A 5 2.070 14.124 3.040 1.00 4.23 H new ATOM 78 N ASP A 6 -0.710 15.115 -5.187 1.00 51.41 N ATOM 79 CA ASP A 6 -0.307 16.375 -5.798 1.00 61.20 C ATOM 80 C ASP A 6 -0.181 17.474 -4.747 1.00 34.20 C ATOM 81 O ASP A 6 -1.177 17.914 -4.174 1.00 22.31 O ATOM 82 CB ASP A 6 -1.314 16.792 -6.871 1.00 32.32 C ATOM 83 CG ASP A 6 -2.720 16.932 -6.321 1.00 23.13 C ATOM 84 OD1 ASP A 6 -3.152 18.080 -6.083 1.00 1.10 O ATOM 85 OD2 ASP A 6 -3.389 15.895 -6.129 1.00 15.25 O1- ATOM 0 H ASP A 6 -1.655 14.814 -5.425 1.00 51.41 H new ATOM 0 HA ASP A 6 0.668 16.228 -6.263 1.00 61.20 H new ATOM 0 HB2 ASP A 6 -1.002 17.740 -7.309 1.00 32.32 H new ATOM 0 HB3 ASP A 6 -1.312 16.054 -7.673 1.00 32.32 H new ATOM 90 N ALA A 7 1.050 17.910 -4.499 1.00 44.54 N ATOM 91 CA ALA A 7 1.305 18.957 -3.517 1.00 31.34 C ATOM 92 C ALA A 7 2.434 19.875 -3.975 1.00 23.34 C ATOM 93 O ALA A 7 3.260 19.492 -4.804 1.00 10.40 O ATOM 94 CB ALA A 7 1.636 18.344 -2.165 1.00 73.55 C ATOM 0 H ALA A 7 1.885 17.555 -4.964 1.00 44.54 H new ATOM 0 HA ALA A 7 0.400 19.557 -3.419 1.00 31.34 H new ATOM 0 HB1 ALA A 7 1.824 19.138 -1.442 1.00 73.55 H new ATOM 0 HB2 ALA A 7 0.797 17.736 -1.826 1.00 73.55 H new ATOM 0 HB3 ALA A 7 2.524 17.719 -2.257 1.00 73.55 H new ATOM 100 N TYR A 8 2.461 21.087 -3.432 1.00 72.00 N ATOM 101 CA TYR A 8 3.487 22.060 -3.787 1.00 3.53 C ATOM 102 C TYR A 8 4.839 21.666 -3.199 1.00 63.13 C ATOM 103 O TYR A 8 5.060 21.775 -1.992 1.00 53.40 O ATOM 104 CB TYR A 8 3.091 23.453 -3.294 1.00 74.04 C ATOM 105 CG TYR A 8 2.426 24.302 -4.353 1.00 22.03 C ATOM 106 CD1 TYR A 8 1.091 24.674 -4.236 1.00 12.54 C ATOM 107 CD2 TYR A 8 3.131 24.734 -5.470 1.00 10.45 C ATOM 108 CE1 TYR A 8 0.480 25.450 -5.201 1.00 43.24 C ATOM 109 CE2 TYR A 8 2.527 25.510 -6.439 1.00 31.13 C ATOM 110 CZ TYR A 8 1.201 25.867 -6.300 1.00 21.21 C ATOM 111 OH TYR A 8 0.595 26.639 -7.264 1.00 41.15 O ATOM 0 H TYR A 8 1.784 21.419 -2.745 1.00 72.00 H new ATOM 0 HA TYR A 8 3.575 22.077 -4.873 1.00 3.53 H new ATOM 0 HB2 TYR A 8 2.415 23.350 -2.445 1.00 74.04 H new ATOM 0 HB3 TYR A 8 3.981 23.968 -2.933 1.00 74.04 H new ATOM 0 HD1 TYR A 8 0.523 24.351 -3.376 1.00 12.54 H new ATOM 0 HD2 TYR A 8 4.169 24.458 -5.582 1.00 10.45 H new ATOM 0 HE1 TYR A 8 -0.558 25.729 -5.095 1.00 43.24 H new ATOM 0 HE2 TYR A 8 3.089 25.836 -7.302 1.00 31.13 H new ATOM 0 HH TYR A 8 1.242 26.848 -7.970 1.00 41.15 H new ATOM 121 N ILE A 9 5.741 21.208 -4.061 1.00 23.20 N ATOM 122 CA ILE A 9 7.071 20.800 -3.628 1.00 33.42 C ATOM 123 C ILE A 9 7.850 21.979 -3.056 1.00 11.44 C ATOM 124 O ILE A 9 7.654 23.123 -3.465 1.00 25.41 O ATOM 125 CB ILE A 9 7.876 20.183 -4.788 1.00 34.14 C ATOM 126 CG1 ILE A 9 9.117 19.467 -4.253 1.00 53.31 C ATOM 127 CG2 ILE A 9 8.269 21.259 -5.790 1.00 65.13 C ATOM 128 CD1 ILE A 9 9.947 18.807 -5.333 1.00 31.21 C ATOM 0 H ILE A 9 5.575 21.110 -5.063 1.00 23.20 H new ATOM 0 HA ILE A 9 6.932 20.048 -2.851 1.00 33.42 H new ATOM 0 HB ILE A 9 7.249 19.451 -5.297 1.00 34.14 H new ATOM 0 HG12 ILE A 9 9.738 20.185 -3.717 1.00 53.31 H new ATOM 0 HG13 ILE A 9 8.808 18.711 -3.531 1.00 53.31 H new ATOM 0 HG21 ILE A 9 8.837 20.808 -6.604 1.00 65.13 H new ATOM 0 HG22 ILE A 9 7.371 21.728 -6.191 1.00 65.13 H new ATOM 0 HG23 ILE A 9 8.881 22.012 -5.294 1.00 65.13 H new ATOM 0 HD11 ILE A 9 10.810 18.319 -4.881 1.00 31.21 H new ATOM 0 HD12 ILE A 9 9.342 18.065 -5.854 1.00 31.21 H new ATOM 0 HD13 ILE A 9 10.287 19.561 -6.043 1.00 31.21 H new ATOM 140 N ALA A 10 8.734 21.692 -2.105 1.00 23.32 N ATOM 141 CA ALA A 10 9.545 22.729 -1.478 1.00 32.12 C ATOM 142 C ALA A 10 10.903 22.181 -1.054 1.00 53.24 C ATOM 143 O ALA A 10 10.994 21.089 -0.492 1.00 73.00 O ATOM 144 CB ALA A 10 8.814 23.318 -0.282 1.00 34.32 C ATOM 0 H ALA A 10 8.906 20.751 -1.752 1.00 23.32 H new ATOM 0 HA ALA A 10 9.714 23.518 -2.211 1.00 32.12 H new ATOM 0 HB1 ALA A 10 9.431 24.091 0.177 1.00 34.32 H new ATOM 0 HB2 ALA A 10 7.871 23.754 -0.611 1.00 34.32 H new ATOM 0 HB3 ALA A 10 8.616 22.532 0.447 1.00 34.32 H new ATOM 150 N GLN A 11 11.956 22.945 -1.326 1.00 45.11 N ATOM 151 CA GLN A 11 13.309 22.533 -0.972 1.00 42.22 C ATOM 152 C GLN A 11 13.383 22.099 0.487 1.00 4.13 C ATOM 153 O GLN A 11 12.547 22.467 1.313 1.00 10.31 O ATOM 154 CB GLN A 11 14.295 23.675 -1.227 1.00 62.51 C ATOM 155 CG GLN A 11 13.785 25.033 -0.768 1.00 14.52 C ATOM 156 CD GLN A 11 14.846 26.112 -0.849 1.00 21.55 C ATOM 157 OE1 GLN A 11 15.623 26.307 0.085 1.00 41.05 O ATOM 158 NE2 GLN A 11 14.883 26.822 -1.970 1.00 51.20 N ATOM 0 H GLN A 11 11.898 23.852 -1.790 1.00 45.11 H new ATOM 0 HA GLN A 11 13.578 21.682 -1.598 1.00 42.22 H new ATOM 0 HB2 GLN A 11 15.232 23.456 -0.715 1.00 62.51 H new ATOM 0 HB3 GLN A 11 14.517 23.721 -2.293 1.00 62.51 H new ATOM 0 HG2 GLN A 11 12.931 25.322 -1.380 1.00 14.52 H new ATOM 0 HG3 GLN A 11 13.429 24.955 0.259 1.00 14.52 H new ATOM 0 HE21 GLN A 11 14.219 26.627 -2.720 1.00 51.20 H new ATOM 0 HE22 GLN A 11 15.575 27.563 -2.082 1.00 51.20 H new ATOM 167 N PRO A 12 14.406 21.296 0.816 1.00 25.12 N ATOM 168 CA PRO A 12 14.612 20.794 2.178 1.00 33.44 C ATOM 169 C PRO A 12 15.039 21.894 3.143 1.00 51.53 C ATOM 170 O PRO A 12 15.111 21.679 4.353 1.00 15.13 O ATOM 171 CB PRO A 12 15.734 19.765 2.009 1.00 64.03 C ATOM 172 CG PRO A 12 16.470 20.203 0.790 1.00 75.42 C ATOM 173 CD PRO A 12 15.440 20.817 -0.117 1.00 64.31 C ATOM 0 HA PRO A 12 13.697 20.382 2.604 1.00 33.44 H new ATOM 0 HB2 PRO A 12 16.388 19.746 2.881 1.00 64.03 H new ATOM 0 HB3 PRO A 12 15.333 18.758 1.889 1.00 64.03 H new ATOM 0 HG2 PRO A 12 17.248 20.924 1.042 1.00 75.42 H new ATOM 0 HG3 PRO A 12 16.962 19.359 0.307 1.00 75.42 H new ATOM 0 HD2 PRO A 12 15.859 21.633 -0.706 1.00 64.31 H new ATOM 0 HD3 PRO A 12 15.039 20.088 -0.821 1.00 64.31 H new ATOM 181 N HIS A 13 15.319 23.075 2.600 1.00 20.30 N ATOM 182 CA HIS A 13 15.737 24.211 3.414 1.00 41.11 C ATOM 183 C HIS A 13 14.544 25.089 3.777 1.00 63.24 C ATOM 184 O HIS A 13 14.670 26.306 3.898 1.00 43.00 O ATOM 185 CB HIS A 13 16.788 25.038 2.673 1.00 74.54 C ATOM 186 CG HIS A 13 17.906 25.510 3.550 1.00 62.11 C ATOM 187 ND1 HIS A 13 19.099 25.993 3.054 1.00 54.22 N ATOM 188 CD2 HIS A 13 18.008 25.575 4.898 1.00 11.51 C ATOM 189 CE1 HIS A 13 19.886 26.331 4.058 1.00 12.20 C ATOM 190 NE2 HIS A 13 19.248 26.088 5.188 1.00 72.22 N ATOM 0 H HIS A 13 15.264 23.270 1.600 1.00 20.30 H new ATOM 0 HA HIS A 13 16.173 23.824 4.335 1.00 41.11 H new ATOM 0 HB2 HIS A 13 17.202 24.441 1.861 1.00 74.54 H new ATOM 0 HB3 HIS A 13 16.304 25.902 2.218 1.00 74.54 H new ATOM 0 HD2 HIS A 13 17.254 25.279 5.612 1.00 11.51 H new ATOM 0 HE1 HIS A 13 20.883 26.737 3.970 1.00 12.20 H new ATOM 0 HE2 HIS A 13 19.617 26.254 6.124 1.00 72.22 H new ATOM 198 N ASN A 14 13.383 24.462 3.946 1.00 44.24 N ATOM 199 CA ASN A 14 12.167 25.186 4.293 1.00 10.33 C ATOM 200 C ASN A 14 11.957 26.374 3.359 1.00 72.31 C ATOM 201 O ASN A 14 12.166 27.525 3.744 1.00 70.12 O ATOM 202 CB ASN A 14 12.230 25.669 5.743 1.00 64.32 C ATOM 203 CG ASN A 14 10.898 26.197 6.236 1.00 42.10 C ATOM 204 OD1 ASN A 14 10.819 27.289 6.799 1.00 31.52 O ATOM 205 ND2 ASN A 14 9.840 25.421 6.028 1.00 73.01 N ATOM 0 H ASN A 14 13.260 23.454 3.848 1.00 44.24 H new ATOM 0 HA ASN A 14 11.324 24.504 4.182 1.00 10.33 H new ATOM 0 HB2 ASN A 14 12.551 24.847 6.383 1.00 64.32 H new ATOM 0 HB3 ASN A 14 12.983 26.453 5.829 1.00 64.32 H new ATOM 0 HD21 ASN A 14 8.917 25.723 6.339 1.00 73.01 H new ATOM 0 HD22 ASN A 14 9.951 24.523 5.557 1.00 73.01 H new ATOM 212 N CYS A 15 11.541 26.088 2.130 1.00 23.22 N ATOM 213 CA CYS A 15 11.302 27.131 1.140 1.00 52.52 C ATOM 214 C CYS A 15 10.733 26.540 -0.147 1.00 64.23 C ATOM 215 O CYS A 15 10.879 25.347 -0.413 1.00 41.43 O ATOM 216 CB CYS A 15 12.598 27.885 0.839 1.00 4.23 C ATOM 217 SG CYS A 15 12.417 29.697 0.819 1.00 14.13 S ATOM 0 H CYS A 15 11.362 25.141 1.796 1.00 23.22 H new ATOM 0 HA CYS A 15 10.572 27.828 1.552 1.00 52.52 H new ATOM 0 HB2 CYS A 15 13.345 27.614 1.585 1.00 4.23 H new ATOM 0 HB3 CYS A 15 12.980 27.558 -0.128 1.00 4.23 H new ATOM 0 HG CYS A 15 13.567 30.245 0.558 1.00 14.13 H new ATOM 222 N VAL A 16 10.086 27.384 -0.944 1.00 5.22 N ATOM 223 CA VAL A 16 9.497 26.947 -2.204 1.00 34.21 C ATOM 224 C VAL A 16 10.549 26.870 -3.304 1.00 23.20 C ATOM 225 O VAL A 16 11.307 27.816 -3.522 1.00 3.23 O ATOM 226 CB VAL A 16 8.367 27.892 -2.655 1.00 4.24 C ATOM 227 CG1 VAL A 16 7.239 27.898 -1.634 1.00 44.15 C ATOM 228 CG2 VAL A 16 8.906 29.298 -2.874 1.00 65.42 C ATOM 0 H VAL A 16 9.956 28.375 -0.739 1.00 5.22 H new ATOM 0 HA VAL A 16 9.082 25.954 -2.031 1.00 34.21 H new ATOM 0 HB VAL A 16 7.967 27.529 -3.602 1.00 4.24 H new ATOM 0 HG11 VAL A 16 6.449 28.571 -1.968 1.00 44.15 H new ATOM 0 HG12 VAL A 16 6.837 26.890 -1.530 1.00 44.15 H new ATOM 0 HG13 VAL A 16 7.621 28.237 -0.671 1.00 44.15 H new ATOM 0 HG21 VAL A 16 8.095 29.953 -3.192 1.00 65.42 H new ATOM 0 HG22 VAL A 16 9.332 29.673 -1.944 1.00 65.42 H new ATOM 0 HG23 VAL A 16 9.678 29.276 -3.643 1.00 65.42 H new ATOM 238 N TYR A 17 10.591 25.737 -3.997 1.00 10.42 N ATOM 239 CA TYR A 17 11.552 25.535 -5.076 1.00 71.41 C ATOM 240 C TYR A 17 11.440 26.642 -6.119 1.00 4.35 C ATOM 241 O TYR A 17 10.502 26.668 -6.916 1.00 21.23 O ATOM 242 CB TYR A 17 11.331 24.173 -5.736 1.00 51.22 C ATOM 243 CG TYR A 17 12.200 23.075 -5.165 1.00 65.15 C ATOM 244 CD1 TYR A 17 13.566 23.043 -5.417 1.00 72.50 C ATOM 245 CD2 TYR A 17 11.655 22.072 -4.374 1.00 33.23 C ATOM 246 CE1 TYR A 17 14.364 22.042 -4.898 1.00 22.34 C ATOM 247 CE2 TYR A 17 12.446 21.067 -3.850 1.00 33.02 C ATOM 248 CZ TYR A 17 13.799 21.056 -4.116 1.00 74.11 C ATOM 249 OH TYR A 17 14.591 20.058 -3.596 1.00 13.03 O ATOM 0 H TYR A 17 9.971 24.944 -3.831 1.00 10.42 H new ATOM 0 HA TYR A 17 12.553 25.565 -4.647 1.00 71.41 H new ATOM 0 HB2 TYR A 17 10.284 23.891 -5.625 1.00 51.22 H new ATOM 0 HB3 TYR A 17 11.526 24.261 -6.805 1.00 51.22 H new ATOM 0 HD1 TYR A 17 14.011 23.814 -6.029 1.00 72.50 H new ATOM 0 HD2 TYR A 17 10.595 22.077 -4.165 1.00 33.23 H new ATOM 0 HE1 TYR A 17 15.424 22.031 -5.103 1.00 22.34 H new ATOM 0 HE2 TYR A 17 12.007 20.295 -3.236 1.00 33.02 H new ATOM 0 HH TYR A 17 14.039 19.444 -3.068 1.00 13.03 H new ATOM 259 N HIS A 18 12.405 27.556 -6.108 1.00 2.15 N ATOM 260 CA HIS A 18 12.418 28.666 -7.054 1.00 25.13 C ATOM 261 C HIS A 18 12.793 28.184 -8.452 1.00 34.34 C ATOM 262 O HIS A 18 13.953 27.874 -8.723 1.00 5.11 O ATOM 263 CB HIS A 18 13.399 29.745 -6.593 1.00 63.44 C ATOM 264 CG HIS A 18 13.014 31.128 -7.021 1.00 32.20 C ATOM 265 ND1 HIS A 18 12.811 31.479 -8.339 1.00 31.11 N ATOM 266 CD2 HIS A 18 12.791 32.249 -6.296 1.00 35.42 C ATOM 267 CE1 HIS A 18 12.482 32.756 -8.406 1.00 22.43 C ATOM 268 NE2 HIS A 18 12.463 33.247 -7.180 1.00 54.14 N ATOM 0 H HIS A 18 13.188 27.550 -5.454 1.00 2.15 H new ATOM 0 HA HIS A 18 11.415 29.090 -7.092 1.00 25.13 H new ATOM 0 HB2 HIS A 18 13.472 29.717 -5.506 1.00 63.44 H new ATOM 0 HB3 HIS A 18 14.390 29.515 -6.985 1.00 63.44 H new ATOM 0 HD2 HIS A 18 12.859 32.341 -5.222 1.00 35.42 H new ATOM 0 HE1 HIS A 18 12.265 33.306 -9.310 1.00 22.43 H new ATOM 0 HE2 HIS A 18 12.241 34.211 -6.931 1.00 54.14 H new ATOM 276 N CYS A 19 11.803 28.125 -9.337 1.00 2.52 N ATOM 277 CA CYS A 19 12.028 27.680 -10.707 1.00 24.10 C ATOM 278 C CYS A 19 11.975 28.857 -11.676 1.00 23.20 C ATOM 279 O CYS A 19 11.095 29.714 -11.583 1.00 71.55 O ATOM 280 CB CYS A 19 10.986 26.632 -11.102 1.00 20.25 C ATOM 281 SG CYS A 19 9.272 27.252 -11.104 1.00 31.33 S ATOM 0 H CYS A 19 10.837 28.380 -9.130 1.00 2.52 H new ATOM 0 HA CYS A 19 13.021 27.233 -10.760 1.00 24.10 H new ATOM 0 HB2 CYS A 19 11.225 26.254 -12.096 1.00 20.25 H new ATOM 0 HB3 CYS A 19 11.055 25.789 -10.415 1.00 20.25 H new ATOM 286 N PHE A 20 12.922 28.893 -12.608 1.00 1.22 N ATOM 287 CA PHE A 20 12.984 29.965 -13.595 1.00 62.03 C ATOM 288 C PHE A 20 11.771 29.924 -14.519 1.00 32.04 C ATOM 289 O PHE A 20 11.181 30.959 -14.831 1.00 51.42 O ATOM 290 CB PHE A 20 14.270 29.855 -14.417 1.00 3.44 C ATOM 291 CG PHE A 20 14.734 31.168 -14.982 1.00 32.03 C ATOM 292 CD1 PHE A 20 14.872 31.338 -16.350 1.00 33.41 C ATOM 293 CD2 PHE A 20 15.031 32.231 -14.145 1.00 62.53 C ATOM 294 CE1 PHE A 20 15.299 32.544 -16.873 1.00 64.35 C ATOM 295 CE2 PHE A 20 15.457 33.440 -14.662 1.00 62.42 C ATOM 296 CZ PHE A 20 15.592 33.596 -16.028 1.00 23.52 C ATOM 0 H PHE A 20 13.657 28.192 -12.700 1.00 1.22 H new ATOM 0 HA PHE A 20 12.981 30.916 -13.063 1.00 62.03 H new ATOM 0 HB2 PHE A 20 15.059 29.439 -13.790 1.00 3.44 H new ATOM 0 HB3 PHE A 20 14.110 29.153 -15.235 1.00 3.44 H new ATOM 0 HD1 PHE A 20 14.643 30.519 -17.015 1.00 33.41 H new ATOM 0 HD2 PHE A 20 14.929 32.114 -13.076 1.00 62.53 H new ATOM 0 HE1 PHE A 20 15.403 32.663 -17.941 1.00 64.35 H new ATOM 0 HE2 PHE A 20 15.684 34.262 -13.999 1.00 62.42 H new ATOM 0 HZ PHE A 20 15.926 34.539 -16.434 1.00 23.52 H new ATOM 306 N ARG A 21 11.404 28.722 -14.952 1.00 72.23 N ATOM 307 CA ARG A 21 10.263 28.547 -15.842 1.00 64.43 C ATOM 308 C ARG A 21 9.653 27.158 -15.676 1.00 41.34 C ATOM 309 O ARG A 21 10.246 26.280 -15.049 1.00 12.13 O ATOM 310 CB ARG A 21 10.686 28.759 -17.297 1.00 13.25 C ATOM 311 CG ARG A 21 11.835 27.865 -17.734 1.00 71.02 C ATOM 312 CD ARG A 21 12.126 28.019 -19.219 1.00 12.14 C ATOM 313 NE ARG A 21 12.505 29.386 -19.564 1.00 75.33 N ATOM 314 CZ ARG A 21 12.758 29.787 -20.805 1.00 53.01 C ATOM 315 NH1 ARG A 21 12.672 28.930 -21.813 1.00 53.34 N1+ ATOM 316 NH2 ARG A 21 13.097 31.049 -21.040 1.00 72.12 N ATOM 0 H ARG A 21 11.880 27.856 -14.701 1.00 72.23 H new ATOM 0 HA ARG A 21 9.511 29.290 -15.578 1.00 64.43 H new ATOM 0 HB2 ARG A 21 9.829 28.578 -17.946 1.00 13.25 H new ATOM 0 HB3 ARG A 21 10.975 29.801 -17.434 1.00 13.25 H new ATOM 0 HG2 ARG A 21 12.728 28.111 -17.160 1.00 71.02 H new ATOM 0 HG3 ARG A 21 11.592 26.825 -17.515 1.00 71.02 H new ATOM 0 HD2 ARG A 21 12.928 27.338 -19.504 1.00 12.14 H new ATOM 0 HD3 ARG A 21 11.245 27.731 -19.793 1.00 12.14 H new ATOM 0 HE ARG A 21 12.580 30.070 -18.811 1.00 75.33 H new ATOM 0 HH11 ARG A 21 12.411 27.960 -21.637 1.00 53.34 H new ATOM 0 HH12 ARG A 21 12.867 29.241 -22.765 1.00 53.34 H new ATOM 0 HH21 ARG A 21 13.163 31.712 -20.267 1.00 72.12 H new ATOM 0 HH22 ARG A 21 13.291 31.356 -21.993 1.00 72.12 H new ATOM 330 N ASP A 22 8.466 26.967 -16.240 1.00 32.34 N ATOM 331 CA ASP A 22 7.775 25.686 -16.155 1.00 53.30 C ATOM 332 C ASP A 22 8.686 24.547 -16.602 1.00 14.34 C ATOM 333 O ASP A 22 8.645 23.450 -16.046 1.00 45.40 O ATOM 334 CB ASP A 22 6.507 25.707 -17.010 1.00 24.22 C ATOM 335 CG ASP A 22 6.794 25.451 -18.477 1.00 74.52 C ATOM 336 OD1 ASP A 22 6.591 24.305 -18.929 1.00 72.24 O ATOM 337 OD2 ASP A 22 7.223 26.397 -19.171 1.00 53.43 O1- ATOM 0 H ASP A 22 7.962 27.684 -16.762 1.00 32.34 H new ATOM 0 HA ASP A 22 7.498 25.519 -15.114 1.00 53.30 H new ATOM 0 HB2 ASP A 22 5.811 24.953 -16.642 1.00 24.22 H new ATOM 0 HB3 ASP A 22 6.015 26.674 -16.902 1.00 24.22 H new ATOM 342 N SER A 23 9.509 24.816 -17.611 1.00 23.20 N ATOM 343 CA SER A 23 10.426 23.812 -18.137 1.00 72.40 C ATOM 344 C SER A 23 11.352 23.294 -17.040 1.00 44.53 C ATOM 345 O SER A 23 11.772 22.137 -17.062 1.00 32.24 O ATOM 346 CB SER A 23 11.254 24.398 -19.283 1.00 11.41 C ATOM 347 OG SER A 23 12.346 23.555 -19.606 1.00 23.33 O ATOM 0 H SER A 23 9.559 25.720 -18.080 1.00 23.20 H new ATOM 0 HA SER A 23 9.835 22.978 -18.514 1.00 72.40 H new ATOM 0 HB2 SER A 23 10.622 24.532 -20.161 1.00 11.41 H new ATOM 0 HB3 SER A 23 11.623 25.384 -19.002 1.00 11.41 H new ATOM 0 HG SER A 23 12.858 23.951 -20.342 1.00 23.33 H new ATOM 353 N TYR A 24 11.665 24.159 -16.082 1.00 12.22 N ATOM 354 CA TYR A 24 12.542 23.791 -14.977 1.00 20.13 C ATOM 355 C TYR A 24 11.836 22.841 -14.014 1.00 30.23 C ATOM 356 O TYR A 24 12.296 21.724 -13.778 1.00 61.42 O ATOM 357 CB TYR A 24 13.006 25.042 -14.228 1.00 13.24 C ATOM 358 CG TYR A 24 14.268 24.832 -13.422 1.00 23.53 C ATOM 359 CD1 TYR A 24 14.220 24.709 -12.039 1.00 4.30 C ATOM 360 CD2 TYR A 24 15.508 24.758 -14.044 1.00 64.34 C ATOM 361 CE1 TYR A 24 15.370 24.518 -11.299 1.00 2.04 C ATOM 362 CE2 TYR A 24 16.664 24.566 -13.311 1.00 2.14 C ATOM 363 CZ TYR A 24 16.590 24.447 -11.939 1.00 35.33 C ATOM 364 OH TYR A 24 17.739 24.256 -11.206 1.00 25.32 O ATOM 0 H TYR A 24 11.324 25.120 -16.048 1.00 12.22 H new ATOM 0 HA TYR A 24 13.411 23.280 -15.391 1.00 20.13 H new ATOM 0 HB2 TYR A 24 13.173 25.844 -14.947 1.00 13.24 H new ATOM 0 HB3 TYR A 24 12.210 25.372 -13.561 1.00 13.24 H new ATOM 0 HD1 TYR A 24 13.267 24.764 -11.534 1.00 4.30 H new ATOM 0 HD2 TYR A 24 15.570 24.852 -15.118 1.00 64.34 H new ATOM 0 HE1 TYR A 24 15.315 24.425 -10.224 1.00 2.04 H new ATOM 0 HE2 TYR A 24 17.620 24.509 -13.810 1.00 2.14 H new ATOM 0 HH TYR A 24 18.511 24.228 -11.809 1.00 25.32 H new ATOM 374 N CYS A 25 10.716 23.294 -13.461 1.00 2.20 N ATOM 375 CA CYS A 25 9.945 22.486 -12.524 1.00 1.24 C ATOM 376 C CYS A 25 9.477 21.190 -13.180 1.00 44.44 C ATOM 377 O CYS A 25 9.384 20.151 -12.528 1.00 64.14 O ATOM 378 CB CYS A 25 8.738 23.276 -12.013 1.00 55.10 C ATOM 379 SG CYS A 25 7.586 22.295 -10.997 1.00 3.34 S ATOM 0 H CYS A 25 10.322 24.217 -13.646 1.00 2.20 H new ATOM 0 HA CYS A 25 10.590 22.234 -11.682 1.00 1.24 H new ATOM 0 HB2 CYS A 25 9.093 24.123 -11.426 1.00 55.10 H new ATOM 0 HB3 CYS A 25 8.196 23.684 -12.866 1.00 55.10 H new ATOM 384 N ASN A 26 9.185 21.260 -14.475 1.00 22.11 N ATOM 385 CA ASN A 26 8.726 20.092 -15.219 1.00 51.12 C ATOM 386 C ASN A 26 9.712 18.937 -15.078 1.00 34.54 C ATOM 387 O ASN A 26 9.340 17.836 -14.673 1.00 70.34 O ATOM 388 CB ASN A 26 8.543 20.444 -16.697 1.00 71.33 C ATOM 389 CG ASN A 26 8.494 19.213 -17.583 1.00 10.33 C ATOM 390 OD1 ASN A 26 9.138 19.164 -18.631 1.00 1.52 O ATOM 391 ND2 ASN A 26 7.729 18.213 -17.163 1.00 31.15 N ATOM 0 H ASN A 26 9.258 22.112 -15.031 1.00 22.11 H new ATOM 0 HA ASN A 26 7.767 19.781 -14.805 1.00 51.12 H new ATOM 0 HB2 ASN A 26 7.622 21.014 -16.821 1.00 71.33 H new ATOM 0 HB3 ASN A 26 9.362 21.087 -17.019 1.00 71.33 H new ATOM 0 HD21 ASN A 26 7.657 17.359 -17.716 1.00 31.15 H new ATOM 0 HD22 ASN A 26 7.213 18.299 -16.287 1.00 31.15 H new ATOM 398 N ASP A 27 10.971 19.196 -15.416 1.00 73.45 N ATOM 399 CA ASP A 27 12.012 18.177 -15.326 1.00 23.42 C ATOM 400 C ASP A 27 12.448 17.973 -13.879 1.00 71.33 C ATOM 401 O ASP A 27 12.679 16.845 -13.442 1.00 41.22 O ATOM 402 CB ASP A 27 13.215 18.571 -16.184 1.00 52.13 C ATOM 403 CG ASP A 27 13.418 17.637 -17.361 1.00 4.11 C ATOM 404 OD1 ASP A 27 12.934 17.962 -18.466 1.00 74.13 O ATOM 405 OD2 ASP A 27 14.059 16.582 -17.177 1.00 31.31 O1- ATOM 0 H ASP A 27 11.295 20.102 -15.755 1.00 73.45 H new ATOM 0 HA ASP A 27 11.602 17.238 -15.698 1.00 23.42 H new ATOM 0 HB2 ASP A 27 13.078 19.588 -16.551 1.00 52.13 H new ATOM 0 HB3 ASP A 27 14.113 18.573 -15.566 1.00 52.13 H new ATOM 410 N LEU A 28 12.560 19.071 -13.138 1.00 23.52 N ATOM 411 CA LEU A 28 12.969 19.013 -11.740 1.00 55.10 C ATOM 412 C LEU A 28 12.118 18.012 -10.965 1.00 23.14 C ATOM 413 O LEU A 28 12.606 17.338 -10.057 1.00 42.44 O ATOM 414 CB LEU A 28 12.860 20.397 -11.098 1.00 32.10 C ATOM 415 CG LEU A 28 12.749 20.423 -9.574 1.00 52.54 C ATOM 416 CD1 LEU A 28 13.941 19.725 -8.940 1.00 54.24 C ATOM 417 CD2 LEU A 28 12.639 21.856 -9.071 1.00 72.21 C ATOM 0 H LEU A 28 12.373 20.012 -13.483 1.00 23.52 H new ATOM 0 HA LEU A 28 14.007 18.684 -11.704 1.00 55.10 H new ATOM 0 HB2 LEU A 28 13.734 20.980 -11.389 1.00 32.10 H new ATOM 0 HB3 LEU A 28 11.988 20.901 -11.514 1.00 32.10 H new ATOM 0 HG LEU A 28 11.845 19.887 -9.286 1.00 52.54 H new ATOM 0 HD11 LEU A 28 13.844 19.754 -7.855 1.00 54.24 H new ATOM 0 HD12 LEU A 28 13.975 18.688 -9.274 1.00 54.24 H new ATOM 0 HD13 LEU A 28 14.859 20.232 -9.236 1.00 54.24 H new ATOM 0 HD21 LEU A 28 12.561 21.855 -7.984 1.00 72.21 H new ATOM 0 HD22 LEU A 28 13.525 22.416 -9.371 1.00 72.21 H new ATOM 0 HD23 LEU A 28 11.752 22.324 -9.498 1.00 72.21 H new ATOM 429 N CYS A 29 10.844 17.919 -11.329 1.00 51.22 N ATOM 430 CA CYS A 29 9.924 17.000 -10.670 1.00 63.43 C ATOM 431 C CYS A 29 10.233 15.555 -11.050 1.00 20.21 C ATOM 432 O CYS A 29 10.102 14.645 -10.232 1.00 33.23 O ATOM 433 CB CYS A 29 8.478 17.339 -11.039 1.00 20.01 C ATOM 434 SG CYS A 29 7.813 18.800 -10.179 1.00 33.41 S ATOM 0 H CYS A 29 10.424 18.470 -12.078 1.00 51.22 H new ATOM 0 HA CYS A 29 10.051 17.109 -9.593 1.00 63.43 H new ATOM 0 HB2 CYS A 29 8.419 17.506 -12.115 1.00 20.01 H new ATOM 0 HB3 CYS A 29 7.846 16.480 -10.814 1.00 20.01 H new ATOM 439 N ILE A 30 10.644 15.353 -12.298 1.00 12.34 N ATOM 440 CA ILE A 30 10.972 14.020 -12.787 1.00 45.22 C ATOM 441 C ILE A 30 12.026 13.356 -11.907 1.00 64.52 C ATOM 442 O ILE A 30 11.822 12.254 -11.399 1.00 13.44 O ATOM 443 CB ILE A 30 11.485 14.063 -14.239 1.00 64.42 C ATOM 444 CG1 ILE A 30 10.467 14.764 -15.141 1.00 10.24 C ATOM 445 CG2 ILE A 30 11.766 12.655 -14.743 1.00 54.53 C ATOM 446 CD1 ILE A 30 9.099 14.120 -15.125 1.00 15.13 C ATOM 0 H ILE A 30 10.758 16.095 -12.988 1.00 12.34 H new ATOM 0 HA ILE A 30 10.052 13.436 -12.752 1.00 45.22 H new ATOM 0 HB ILE A 30 12.416 14.629 -14.264 1.00 64.42 H new ATOM 0 HG12 ILE A 30 10.373 15.804 -14.829 1.00 10.24 H new ATOM 0 HG13 ILE A 30 10.844 14.771 -16.164 1.00 10.24 H new ATOM 0 HG21 ILE A 30 12.128 12.702 -15.770 1.00 54.53 H new ATOM 0 HG22 ILE A 30 12.522 12.187 -14.113 1.00 54.53 H new ATOM 0 HG23 ILE A 30 10.849 12.066 -14.708 1.00 54.53 H new ATOM 0 HD11 ILE A 30 8.430 14.670 -15.787 1.00 15.13 H new ATOM 0 HD12 ILE A 30 9.179 13.088 -15.466 1.00 15.13 H new ATOM 0 HD13 ILE A 30 8.701 14.137 -14.111 1.00 15.13 H new ATOM 458 N LYS A 31 13.154 14.036 -11.730 1.00 23.12 N ATOM 459 CA LYS A 31 14.241 13.515 -10.910 1.00 75.12 C ATOM 460 C LYS A 31 13.731 13.094 -9.535 1.00 3.30 C ATOM 461 O LYS A 31 14.105 12.041 -9.018 1.00 63.15 O ATOM 462 CB LYS A 31 15.342 14.567 -10.757 1.00 61.44 C ATOM 463 CG LYS A 31 16.637 14.015 -10.189 1.00 15.25 C ATOM 464 CD LYS A 31 17.847 14.548 -10.937 1.00 20.24 C ATOM 465 CE LYS A 31 19.136 14.279 -10.176 1.00 64.52 C ATOM 466 NZ LYS A 31 19.722 12.957 -10.527 1.00 24.12 N1+ ATOM 0 H LYS A 31 13.339 14.950 -12.144 1.00 23.12 H new ATOM 0 HA LYS A 31 14.652 12.638 -11.410 1.00 75.12 H new ATOM 0 HB2 LYS A 31 15.544 15.014 -11.731 1.00 61.44 H new ATOM 0 HB3 LYS A 31 14.982 15.366 -10.108 1.00 61.44 H new ATOM 0 HG2 LYS A 31 16.715 14.280 -9.134 1.00 15.25 H new ATOM 0 HG3 LYS A 31 16.625 12.926 -10.244 1.00 15.25 H new ATOM 0 HD2 LYS A 31 17.901 14.084 -11.922 1.00 20.24 H new ATOM 0 HD3 LYS A 31 17.734 15.620 -11.096 1.00 20.24 H new ATOM 0 HE2 LYS A 31 19.858 15.066 -10.395 1.00 64.52 H new ATOM 0 HE3 LYS A 31 18.939 14.316 -9.104 1.00 64.52 H new ATOM 0 HZ1 LYS A 31 20.599 12.812 -9.987 1.00 24.12 H new ATOM 0 HZ2 LYS A 31 19.044 12.204 -10.295 1.00 24.12 H new ATOM 0 HZ3 LYS A 31 19.934 12.930 -11.545 1.00 24.12 H new ATOM 480 N HIS A 32 12.874 13.924 -8.947 1.00 44.41 N ATOM 481 CA HIS A 32 12.312 13.636 -7.632 1.00 31.42 C ATOM 482 C HIS A 32 11.468 12.366 -7.669 1.00 3.24 C ATOM 483 O HIS A 32 11.359 11.653 -6.672 1.00 61.32 O ATOM 484 CB HIS A 32 11.462 14.812 -7.149 1.00 45.40 C ATOM 485 CG HIS A 32 12.266 15.929 -6.557 1.00 73.41 C ATOM 486 ND1 HIS A 32 12.055 16.416 -5.285 1.00 51.01 N ATOM 487 CD2 HIS A 32 13.288 16.652 -7.071 1.00 34.41 C ATOM 488 CE1 HIS A 32 12.911 17.392 -5.042 1.00 32.10 C ATOM 489 NE2 HIS A 32 13.671 17.555 -6.109 1.00 13.13 N ATOM 0 H HIS A 32 12.554 14.800 -9.360 1.00 44.41 H new ATOM 0 HA HIS A 32 13.137 13.483 -6.937 1.00 31.42 H new ATOM 0 HB2 HIS A 32 10.881 15.198 -7.987 1.00 45.40 H new ATOM 0 HB3 HIS A 32 10.750 14.454 -6.405 1.00 45.40 H new ATOM 0 HD2 HIS A 32 13.722 16.540 -8.054 1.00 34.41 H new ATOM 0 HE1 HIS A 32 12.978 17.960 -4.126 1.00 32.10 H new ATOM 0 HE2 HIS A 32 14.421 18.240 -6.204 1.00 13.13 H new ATOM 497 N GLY A 33 10.873 12.089 -8.825 1.00 33.31 N ATOM 498 CA GLY A 33 10.046 10.905 -8.969 1.00 61.22 C ATOM 499 C GLY A 33 8.592 11.242 -9.235 1.00 53.41 C ATOM 500 O GLY A 33 7.693 10.508 -8.827 1.00 65.43 O ATOM 0 H GLY A 33 10.949 12.663 -9.665 1.00 33.31 H new ATOM 0 HA2 GLY A 33 10.430 10.295 -9.787 1.00 61.22 H new ATOM 0 HA3 GLY A 33 10.116 10.304 -8.062 1.00 61.22 H new ATOM 504 N ALA A 34 8.359 12.358 -9.919 1.00 30.25 N ATOM 505 CA ALA A 34 7.005 12.791 -10.239 1.00 10.41 C ATOM 506 C ALA A 34 6.727 12.665 -11.732 1.00 5.44 C ATOM 507 O ALA A 34 7.649 12.529 -12.536 1.00 62.42 O ATOM 508 CB ALA A 34 6.786 14.224 -9.778 1.00 71.43 C ATOM 0 H ALA A 34 9.092 12.979 -10.262 1.00 30.25 H new ATOM 0 HA ALA A 34 6.308 12.141 -9.710 1.00 10.41 H new ATOM 0 HB1 ALA A 34 5.770 14.534 -10.024 1.00 71.43 H new ATOM 0 HB2 ALA A 34 6.934 14.286 -8.700 1.00 71.43 H new ATOM 0 HB3 ALA A 34 7.497 14.880 -10.280 1.00 71.43 H new ATOM 514 N GLU A 35 5.449 12.710 -12.098 1.00 44.45 N ATOM 515 CA GLU A 35 5.051 12.599 -13.496 1.00 40.10 C ATOM 516 C GLU A 35 5.498 13.825 -14.288 1.00 65.31 C ATOM 517 O GLU A 35 6.078 13.701 -15.366 1.00 72.03 O ATOM 518 CB GLU A 35 3.533 12.434 -13.606 1.00 4.44 C ATOM 519 CG GLU A 35 3.107 11.101 -14.199 1.00 71.32 C ATOM 520 CD GLU A 35 1.617 11.034 -14.470 1.00 53.52 C ATOM 521 OE1 GLU A 35 0.868 10.607 -13.567 1.00 70.20 O ATOM 522 OE2 GLU A 35 1.199 11.408 -15.586 1.00 34.44 O1- ATOM 0 H GLU A 35 4.673 12.822 -11.446 1.00 44.45 H new ATOM 0 HA GLU A 35 5.537 11.718 -13.916 1.00 40.10 H new ATOM 0 HB2 GLU A 35 3.092 12.539 -12.615 1.00 4.44 H new ATOM 0 HB3 GLU A 35 3.132 13.240 -14.220 1.00 4.44 H new ATOM 0 HG2 GLU A 35 3.650 10.931 -15.129 1.00 71.32 H new ATOM 0 HG3 GLU A 35 3.385 10.298 -13.516 1.00 71.32 H new ATOM 529 N SER A 36 5.225 15.005 -13.744 1.00 34.42 N ATOM 530 CA SER A 36 5.594 16.254 -14.401 1.00 13.32 C ATOM 531 C SER A 36 5.630 17.405 -13.400 1.00 32.22 C ATOM 532 O SER A 36 5.481 17.200 -12.196 1.00 5.00 O ATOM 533 CB SER A 36 4.611 16.573 -15.527 1.00 42.31 C ATOM 534 OG SER A 36 5.150 17.533 -16.419 1.00 73.25 O ATOM 0 H SER A 36 4.749 15.124 -12.850 1.00 34.42 H new ATOM 0 HA SER A 36 6.591 16.132 -14.824 1.00 13.32 H new ATOM 0 HB2 SER A 36 4.370 15.661 -16.072 1.00 42.31 H new ATOM 0 HB3 SER A 36 3.679 16.948 -15.105 1.00 42.31 H new ATOM 0 HG SER A 36 4.502 17.718 -17.131 1.00 73.25 H new ATOM 540 N GLY A 37 5.828 18.617 -13.909 1.00 23.42 N ATOM 541 CA GLY A 37 5.880 19.784 -13.046 1.00 64.32 C ATOM 542 C GLY A 37 5.618 21.073 -13.799 1.00 62.21 C ATOM 543 O GLY A 37 5.947 21.187 -14.979 1.00 53.32 O ATOM 0 H GLY A 37 5.953 18.812 -14.902 1.00 23.42 H new ATOM 0 HA2 GLY A 37 5.144 19.676 -12.249 1.00 64.32 H new ATOM 0 HA3 GLY A 37 6.859 19.837 -12.570 1.00 64.32 H new ATOM 547 N GLU A 38 5.023 22.046 -13.116 1.00 4.13 N ATOM 548 CA GLU A 38 4.714 23.332 -13.729 1.00 53.53 C ATOM 549 C GLU A 38 4.737 24.449 -12.690 1.00 45.35 C ATOM 550 O GLU A 38 4.406 24.234 -11.523 1.00 50.04 O ATOM 551 CB GLU A 38 3.346 23.282 -14.411 1.00 5.33 C ATOM 552 CG GLU A 38 2.183 23.182 -13.438 1.00 62.52 C ATOM 553 CD GLU A 38 0.942 22.585 -14.071 1.00 44.45 C ATOM 554 OE1 GLU A 38 0.539 23.062 -15.152 1.00 32.51 O ATOM 555 OE2 GLU A 38 0.374 21.640 -13.484 1.00 42.11 O1- ATOM 0 H GLU A 38 4.745 21.968 -12.138 1.00 4.13 H new ATOM 0 HA GLU A 38 5.477 23.541 -14.479 1.00 53.53 H new ATOM 0 HB2 GLU A 38 3.221 24.176 -15.022 1.00 5.33 H new ATOM 0 HB3 GLU A 38 3.318 22.427 -15.087 1.00 5.33 H new ATOM 0 HG2 GLU A 38 2.480 22.573 -12.584 1.00 62.52 H new ATOM 0 HG3 GLU A 38 1.949 24.175 -13.055 1.00 62.52 H new ATOM 562 N CYS A 39 5.129 25.643 -13.122 1.00 32.53 N ATOM 563 CA CYS A 39 5.195 26.795 -12.231 1.00 61.25 C ATOM 564 C CYS A 39 3.832 27.471 -12.113 1.00 34.24 C ATOM 565 O CYS A 39 3.110 27.616 -13.100 1.00 51.12 O ATOM 566 CB CYS A 39 6.232 27.799 -12.739 1.00 4.32 C ATOM 567 SG CYS A 39 7.951 27.204 -12.646 1.00 13.33 S ATOM 0 H CYS A 39 5.406 25.838 -14.084 1.00 32.53 H new ATOM 0 HA CYS A 39 5.492 26.443 -11.243 1.00 61.25 H new ATOM 0 HB2 CYS A 39 6.001 28.051 -13.774 1.00 4.32 H new ATOM 0 HB3 CYS A 39 6.145 28.719 -12.160 1.00 4.32 H new ATOM 695 N ALA A 48 6.471 29.349 -7.562 1.00 25.22 N ATOM 696 CA ALA A 48 6.733 28.066 -6.923 1.00 20.31 C ATOM 697 C ALA A 48 6.645 26.923 -7.928 1.00 62.03 C ATOM 698 O ALA A 48 6.092 27.081 -9.017 1.00 5.43 O ATOM 699 CB ALA A 48 5.759 27.838 -5.776 1.00 11.11 C ATOM 0 HA ALA A 48 7.748 28.088 -6.525 1.00 20.31 H new ATOM 0 HB1 ALA A 48 5.967 26.876 -5.308 1.00 11.11 H new ATOM 0 HB2 ALA A 48 5.873 28.632 -5.038 1.00 11.11 H new ATOM 0 HB3 ALA A 48 4.738 27.842 -6.159 1.00 11.11 H new ATOM 705 N CYS A 49 7.195 25.771 -7.557 1.00 64.13 N ATOM 706 CA CYS A 49 7.179 24.601 -8.427 1.00 15.45 C ATOM 707 C CYS A 49 6.105 23.610 -7.987 1.00 75.41 C ATOM 708 O CYS A 49 6.123 23.122 -6.857 1.00 63.42 O ATOM 709 CB CYS A 49 8.549 23.919 -8.424 1.00 71.42 C ATOM 710 SG CYS A 49 8.582 22.314 -9.283 1.00 55.34 S ATOM 0 H CYS A 49 7.657 25.623 -6.660 1.00 64.13 H new ATOM 0 HA CYS A 49 6.948 24.935 -9.439 1.00 15.45 H new ATOM 0 HB2 CYS A 49 9.275 24.584 -8.891 1.00 71.42 H new ATOM 0 HB3 CYS A 49 8.868 23.773 -7.392 1.00 71.42 H new ATOM 715 N TRP A 50 5.173 23.320 -8.887 1.00 1.42 N ATOM 716 CA TRP A 50 4.091 22.387 -8.593 1.00 74.15 C ATOM 717 C TRP A 50 4.361 21.024 -9.219 1.00 11.11 C ATOM 718 O TRP A 50 4.504 20.907 -10.437 1.00 1.23 O ATOM 719 CB TRP A 50 2.759 22.942 -9.102 1.00 4.25 C ATOM 720 CG TRP A 50 1.634 21.955 -9.019 1.00 22.14 C ATOM 721 CD1 TRP A 50 1.279 21.036 -9.965 1.00 34.40 C ATOM 722 CD2 TRP A 50 0.717 21.790 -7.932 1.00 63.14 C ATOM 723 NE1 TRP A 50 0.197 20.309 -9.532 1.00 15.21 N ATOM 724 CE2 TRP A 50 -0.167 20.753 -8.287 1.00 15.42 C ATOM 725 CE3 TRP A 50 0.557 22.416 -6.694 1.00 10.00 C ATOM 726 CZ2 TRP A 50 -1.194 20.331 -7.448 1.00 13.34 C ATOM 727 CZ3 TRP A 50 -0.463 21.997 -5.862 1.00 40.24 C ATOM 728 CH2 TRP A 50 -1.328 20.961 -6.240 1.00 20.44 C ATOM 0 H TRP A 50 5.144 23.717 -9.826 1.00 1.42 H new ATOM 0 HA TRP A 50 4.036 22.263 -7.511 1.00 74.15 H new ATOM 0 HB2 TRP A 50 2.498 23.829 -8.524 1.00 4.25 H new ATOM 0 HB3 TRP A 50 2.878 23.260 -10.138 1.00 4.25 H new ATOM 0 HD1 TRP A 50 1.776 20.901 -10.914 1.00 34.40 H new ATOM 0 HE1 TRP A 50 -0.261 19.561 -10.052 1.00 15.21 H new ATOM 0 HE3 TRP A 50 1.219 23.214 -6.392 1.00 10.00 H new ATOM 0 HZ2 TRP A 50 -1.862 19.534 -7.740 1.00 13.34 H new ATOM 0 HZ3 TRP A 50 -0.596 22.476 -4.903 1.00 40.24 H new ATOM 0 HH2 TRP A 50 -2.114 20.654 -5.566 1.00 20.44 H new ATOM 739 N CYS A 51 4.428 19.995 -8.382 1.00 52.11 N ATOM 740 CA CYS A 51 4.682 18.639 -8.853 1.00 24.11 C ATOM 741 C CYS A 51 3.402 17.808 -8.834 1.00 3.13 C ATOM 742 O CYS A 51 2.521 18.025 -8.003 1.00 42.43 O ATOM 743 CB CYS A 51 5.752 17.968 -7.990 1.00 64.12 C ATOM 744 SG CYS A 51 7.432 18.625 -8.243 1.00 12.42 S ATOM 0 H CYS A 51 4.310 20.074 -7.372 1.00 52.11 H new ATOM 0 HA CYS A 51 5.040 18.699 -9.881 1.00 24.11 H new ATOM 0 HB2 CYS A 51 5.482 18.084 -6.940 1.00 64.12 H new ATOM 0 HB3 CYS A 51 5.756 16.899 -8.201 1.00 64.12 H new ATOM 749 N VAL A 52 3.308 16.856 -9.757 1.00 54.44 N ATOM 750 CA VAL A 52 2.137 15.991 -9.845 1.00 1.41 C ATOM 751 C VAL A 52 2.409 14.631 -9.214 1.00 35.23 C ATOM 752 O VAL A 52 3.522 14.110 -9.289 1.00 32.43 O ATOM 753 CB VAL A 52 1.700 15.787 -11.309 1.00 54.13 C ATOM 754 CG1 VAL A 52 0.490 14.868 -11.381 1.00 63.20 C ATOM 755 CG2 VAL A 52 1.404 17.125 -11.968 1.00 52.22 C ATOM 0 H VAL A 52 4.028 16.664 -10.454 1.00 54.44 H new ATOM 0 HA VAL A 52 1.335 16.487 -9.299 1.00 1.41 H new ATOM 0 HB VAL A 52 2.518 15.314 -11.852 1.00 54.13 H new ATOM 0 HG11 VAL A 52 0.195 14.735 -12.422 1.00 63.20 H new ATOM 0 HG12 VAL A 52 0.742 13.900 -10.949 1.00 63.20 H new ATOM 0 HG13 VAL A 52 -0.336 15.310 -10.824 1.00 63.20 H new ATOM 0 HG21 VAL A 52 1.097 16.962 -13.001 1.00 52.22 H new ATOM 0 HG22 VAL A 52 0.603 17.628 -11.426 1.00 52.22 H new ATOM 0 HG23 VAL A 52 2.300 17.746 -11.949 1.00 52.22 H new ATOM 765 N LYS A 53 1.385 14.059 -8.589 1.00 51.52 N ATOM 766 CA LYS A 53 1.511 12.758 -7.944 1.00 13.22 C ATOM 767 C LYS A 53 2.865 12.621 -7.256 1.00 64.34 C ATOM 768 O LYS A 53 3.514 11.578 -7.342 1.00 33.52 O ATOM 769 CB LYS A 53 1.334 11.637 -8.972 1.00 33.14 C ATOM 770 CG LYS A 53 2.414 11.614 -10.038 1.00 4.22 C ATOM 771 CD LYS A 53 2.539 10.240 -10.676 1.00 55.13 C ATOM 772 CE LYS A 53 3.889 9.608 -10.380 1.00 4.23 C ATOM 773 NZ LYS A 53 4.363 8.758 -11.507 1.00 64.11 N1+ ATOM 0 H LYS A 53 0.458 14.477 -8.516 1.00 51.52 H new ATOM 0 HA LYS A 53 0.729 12.677 -7.189 1.00 13.22 H new ATOM 0 HB2 LYS A 53 1.326 10.678 -8.454 1.00 33.14 H new ATOM 0 HB3 LYS A 53 0.362 11.747 -9.453 1.00 33.14 H new ATOM 0 HG2 LYS A 53 2.185 12.353 -10.806 1.00 4.22 H new ATOM 0 HG3 LYS A 53 3.369 11.899 -9.596 1.00 4.22 H new ATOM 0 HD2 LYS A 53 1.744 9.592 -10.306 1.00 55.13 H new ATOM 0 HD3 LYS A 53 2.405 10.325 -11.754 1.00 55.13 H new ATOM 0 HE2 LYS A 53 4.621 10.391 -10.183 1.00 4.23 H new ATOM 0 HE3 LYS A 53 3.817 9.004 -9.475 1.00 4.23 H new ATOM 0 HZ1 LYS A 53 5.033 8.048 -11.148 1.00 64.11 H new ATOM 0 HZ2 LYS A 53 3.551 8.278 -11.945 1.00 64.11 H new ATOM 0 HZ3 LYS A 53 4.836 9.354 -12.216 1.00 64.11 H new ATOM 787 N LEU A 54 3.285 13.680 -6.572 1.00 73.42 N ATOM 788 CA LEU A 54 4.562 13.677 -5.866 1.00 32.35 C ATOM 789 C LEU A 54 4.535 12.700 -4.695 1.00 41.42 C ATOM 790 O LEU A 54 3.600 12.678 -3.894 1.00 13.33 O ATOM 791 CB LEU A 54 4.893 15.084 -5.364 1.00 4.33 C ATOM 792 CG LEU A 54 6.380 15.418 -5.236 1.00 13.31 C ATOM 793 CD1 LEU A 54 7.079 15.260 -6.575 1.00 41.40 C ATOM 794 CD2 LEU A 54 6.564 16.830 -4.699 1.00 71.44 C ATOM 0 H LEU A 54 2.760 14.551 -6.491 1.00 73.42 H new ATOM 0 HA LEU A 54 5.335 13.356 -6.565 1.00 32.35 H new ATOM 0 HB2 LEU A 54 4.436 15.806 -6.040 1.00 4.33 H new ATOM 0 HB3 LEU A 54 4.425 15.220 -4.389 1.00 4.33 H new ATOM 0 HG LEU A 54 6.831 14.720 -4.530 1.00 13.31 H new ATOM 0 HD11 LEU A 54 8.136 15.502 -6.464 1.00 41.40 H new ATOM 0 HD12 LEU A 54 6.976 14.231 -6.920 1.00 41.40 H new ATOM 0 HD13 LEU A 54 6.627 15.934 -7.303 1.00 41.40 H new ATOM 0 HD21 LEU A 54 7.628 17.051 -4.614 1.00 71.44 H new ATOM 0 HD22 LEU A 54 6.099 17.542 -5.381 1.00 71.44 H new ATOM 0 HD23 LEU A 54 6.097 16.910 -3.717 1.00 71.44 H new ATOM 806 N PRO A 55 5.586 11.874 -4.589 1.00 2.22 N ATOM 807 CA PRO A 55 5.708 10.881 -3.517 1.00 52.23 C ATOM 808 C PRO A 55 5.953 11.524 -2.156 1.00 61.32 C ATOM 809 O PRO A 55 6.614 12.558 -2.057 1.00 73.55 O ATOM 810 CB PRO A 55 6.920 10.048 -3.940 1.00 12.32 C ATOM 811 CG PRO A 55 7.726 10.961 -4.798 1.00 4.22 C ATOM 812 CD PRO A 55 6.737 11.844 -5.507 1.00 52.32 C ATOM 0 HA PRO A 55 4.795 10.299 -3.396 1.00 52.23 H new ATOM 0 HB2 PRO A 55 7.491 9.712 -3.074 1.00 12.32 H new ATOM 0 HB3 PRO A 55 6.616 9.156 -4.488 1.00 12.32 H new ATOM 0 HG2 PRO A 55 8.417 11.553 -4.197 1.00 4.22 H new ATOM 0 HG3 PRO A 55 8.327 10.397 -5.511 1.00 4.22 H new ATOM 0 HD2 PRO A 55 7.140 12.842 -5.678 1.00 52.32 H new ATOM 0 HD3 PRO A 55 6.463 11.439 -6.481 1.00 52.32 H new ATOM 820 N LYS A 56 5.416 10.906 -1.110 1.00 71.02 N ATOM 821 CA LYS A 56 5.577 11.417 0.247 1.00 11.21 C ATOM 822 C LYS A 56 7.053 11.532 0.613 1.00 14.11 C ATOM 823 O LYS A 56 7.446 12.413 1.377 1.00 22.21 O ATOM 824 CB LYS A 56 4.862 10.504 1.246 1.00 30.52 C ATOM 825 CG LYS A 56 3.348 10.603 1.184 1.00 75.11 C ATOM 826 CD LYS A 56 2.688 9.702 2.215 1.00 40.13 C ATOM 827 CE LYS A 56 2.612 10.376 3.576 1.00 75.31 C ATOM 828 NZ LYS A 56 2.340 9.396 4.665 1.00 44.22 N1+ ATOM 0 H LYS A 56 4.865 10.050 -1.175 1.00 71.02 H new ATOM 0 HA LYS A 56 5.132 12.411 0.290 1.00 11.21 H new ATOM 0 HB2 LYS A 56 5.158 9.472 1.059 1.00 30.52 H new ATOM 0 HB3 LYS A 56 5.193 10.753 2.254 1.00 30.52 H new ATOM 0 HG2 LYS A 56 3.043 11.636 1.353 1.00 75.11 H new ATOM 0 HG3 LYS A 56 3.005 10.328 0.186 1.00 75.11 H new ATOM 0 HD2 LYS A 56 1.684 9.440 1.881 1.00 40.13 H new ATOM 0 HD3 LYS A 56 3.249 8.771 2.299 1.00 40.13 H new ATOM 0 HE2 LYS A 56 3.550 10.893 3.778 1.00 75.31 H new ATOM 0 HE3 LYS A 56 1.827 11.132 3.564 1.00 75.31 H new ATOM 0 HZ1 LYS A 56 2.296 9.894 5.577 1.00 44.22 H new ATOM 0 HZ2 LYS A 56 1.433 8.921 4.485 1.00 44.22 H new ATOM 0 HZ3 LYS A 56 3.102 8.689 4.694 1.00 44.22 H new ATOM 842 N SER A 57 7.867 10.637 0.061 1.00 2.13 N ATOM 843 CA SER A 57 9.299 10.636 0.332 1.00 33.33 C ATOM 844 C SER A 57 9.900 12.017 0.084 1.00 62.13 C ATOM 845 O SER A 57 10.810 12.444 0.793 1.00 23.33 O ATOM 846 CB SER A 57 10.005 9.597 -0.541 1.00 1.10 C ATOM 847 OG SER A 57 9.661 8.280 -0.146 1.00 53.21 O ATOM 0 H SER A 57 7.558 9.903 -0.577 1.00 2.13 H new ATOM 0 HA SER A 57 9.444 10.378 1.381 1.00 33.33 H new ATOM 0 HB2 SER A 57 9.733 9.750 -1.585 1.00 1.10 H new ATOM 0 HB3 SER A 57 11.084 9.731 -0.470 1.00 1.10 H new ATOM 0 HG SER A 57 10.124 7.635 -0.720 1.00 53.21 H new ATOM 853 N GLU A 58 9.382 12.707 -0.926 1.00 1.11 N ATOM 854 CA GLU A 58 9.866 14.040 -1.268 1.00 12.11 C ATOM 855 C GLU A 58 9.305 15.086 -0.310 1.00 61.31 C ATOM 856 O GLU A 58 8.244 14.909 0.290 1.00 74.24 O ATOM 857 CB GLU A 58 9.483 14.393 -2.706 1.00 23.11 C ATOM 858 CG GLU A 58 10.155 13.514 -3.748 1.00 44.10 C ATOM 859 CD GLU A 58 11.643 13.781 -3.864 1.00 73.22 C ATOM 860 OE1 GLU A 58 12.168 14.570 -3.051 1.00 52.22 O ATOM 861 OE2 GLU A 58 12.282 13.202 -4.767 1.00 73.13 O1- ATOM 0 H GLU A 58 8.628 12.366 -1.522 1.00 1.11 H new ATOM 0 HA GLU A 58 10.952 14.037 -1.179 1.00 12.11 H new ATOM 0 HB2 GLU A 58 8.402 14.310 -2.816 1.00 23.11 H new ATOM 0 HB3 GLU A 58 9.744 15.434 -2.898 1.00 23.11 H new ATOM 0 HG2 GLU A 58 9.997 12.467 -3.491 1.00 44.10 H new ATOM 0 HG3 GLU A 58 9.683 13.680 -4.717 1.00 44.10 H new ATOM 868 N PRO A 59 10.033 16.202 -0.159 1.00 2.13 N ATOM 869 CA PRO A 59 9.628 17.299 0.725 1.00 51.42 C ATOM 870 C PRO A 59 8.409 18.048 0.199 1.00 2.41 C ATOM 871 O PRO A 59 8.058 17.933 -0.976 1.00 14.50 O ATOM 872 CB PRO A 59 10.854 18.215 0.738 1.00 51.43 C ATOM 873 CG PRO A 59 11.551 17.934 -0.548 1.00 64.20 C ATOM 874 CD PRO A 59 11.308 16.480 -0.842 1.00 62.41 C ATOM 0 HA PRO A 59 9.336 16.940 1.712 1.00 51.42 H new ATOM 0 HB2 PRO A 59 10.564 19.263 0.810 1.00 51.43 H new ATOM 0 HB3 PRO A 59 11.498 18.003 1.592 1.00 51.43 H new ATOM 0 HG2 PRO A 59 11.162 18.564 -1.348 1.00 64.20 H new ATOM 0 HG3 PRO A 59 12.618 18.143 -0.467 1.00 64.20 H new ATOM 0 HD2 PRO A 59 11.239 16.293 -1.914 1.00 62.41 H new ATOM 0 HD3 PRO A 59 12.114 15.853 -0.460 1.00 62.41 H new ATOM 882 N ILE A 60 7.769 18.815 1.074 1.00 53.33 N ATOM 883 CA ILE A 60 6.590 19.584 0.696 1.00 20.21 C ATOM 884 C ILE A 60 6.485 20.868 1.513 1.00 2.51 C ATOM 885 O ILE A 60 6.880 20.909 2.679 1.00 30.11 O ATOM 886 CB ILE A 60 5.299 18.764 0.882 1.00 31.53 C ATOM 887 CG1 ILE A 60 5.246 18.166 2.289 1.00 23.34 C ATOM 888 CG2 ILE A 60 5.213 17.667 -0.169 1.00 52.22 C ATOM 889 CD1 ILE A 60 3.977 17.395 2.571 1.00 71.21 C ATOM 0 H ILE A 60 8.047 18.921 2.050 1.00 53.33 H new ATOM 0 HA ILE A 60 6.703 19.835 -0.359 1.00 20.21 H new ATOM 0 HB ILE A 60 4.444 19.428 0.758 1.00 31.53 H new ATOM 0 HG12 ILE A 60 6.101 17.504 2.426 1.00 23.34 H new ATOM 0 HG13 ILE A 60 5.344 18.969 3.020 1.00 23.34 H new ATOM 0 HG21 ILE A 60 4.296 17.096 -0.025 1.00 52.22 H new ATOM 0 HG22 ILE A 60 5.209 18.115 -1.163 1.00 52.22 H new ATOM 0 HG23 ILE A 60 6.072 17.003 -0.073 1.00 52.22 H new ATOM 0 HD11 ILE A 60 4.009 17.000 3.586 1.00 71.21 H new ATOM 0 HD12 ILE A 60 3.118 18.058 2.467 1.00 71.21 H new ATOM 0 HD13 ILE A 60 3.887 16.571 1.864 1.00 71.21 H new ATOM 901 N LYS A 61 5.948 21.914 0.895 1.00 32.50 N ATOM 902 CA LYS A 61 5.786 23.199 1.565 1.00 54.02 C ATOM 903 C LYS A 61 5.066 23.032 2.898 1.00 22.45 C ATOM 904 O LYS A 61 4.003 22.414 2.968 1.00 4.10 O ATOM 905 CB LYS A 61 5.010 24.169 0.671 1.00 71.21 C ATOM 906 CG LYS A 61 5.701 25.509 0.483 1.00 71.34 C ATOM 907 CD LYS A 61 5.925 26.211 1.812 1.00 5.13 C ATOM 908 CE LYS A 61 5.621 27.699 1.715 1.00 15.45 C ATOM 909 NZ LYS A 61 4.198 27.951 1.353 1.00 73.54 N1+ ATOM 0 H LYS A 61 5.617 21.897 -0.070 1.00 32.50 H new ATOM 0 HA LYS A 61 6.778 23.607 1.758 1.00 54.02 H new ATOM 0 HB2 LYS A 61 4.858 23.708 -0.305 1.00 71.21 H new ATOM 0 HB3 LYS A 61 4.023 24.336 1.102 1.00 71.21 H new ATOM 0 HG2 LYS A 61 6.658 25.359 -0.016 1.00 71.34 H new ATOM 0 HG3 LYS A 61 5.098 26.143 -0.167 1.00 71.34 H new ATOM 0 HD2 LYS A 61 5.292 25.758 2.575 1.00 5.13 H new ATOM 0 HD3 LYS A 61 6.958 26.070 2.130 1.00 5.13 H new ATOM 0 HE2 LYS A 61 5.844 28.178 2.668 1.00 15.45 H new ATOM 0 HE3 LYS A 61 6.272 28.155 0.969 1.00 15.45 H new ATOM 0 HZ1 LYS A 61 3.884 28.845 1.782 1.00 73.54 H new ATOM 0 HZ2 LYS A 61 4.109 28.013 0.319 1.00 73.54 H new ATOM 0 HZ3 LYS A 61 3.607 27.171 1.705 1.00 73.54 H new