USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 276 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 29 TYR OH : rot 110:sc= 0.964 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 158:sc= 1.15 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0.71 K(o=0.71,f=-5.2!) USER MOD Single : A 9 GLN : amide:sc= -2.37! C(o=-2.4!,f=-3.4!) USER MOD Single : A 14 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0799) USER MOD Single : A 16 HIS : no HD1:sc= -0.948 K(o=-0.95,f=-2!) USER MOD Single : A 17 ASN : amide:sc= -0.877 K(o=-0.88,f=-1.5!) USER MOD Single : A 18 HIS : no HD1:sc= -2.73! C(o=-2.7!,f=-2.9!) USER MOD Single : A 20 LYS NZ :NH3+ 156:sc= -1.45 (180deg=-2.58!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 2.430 -4.516 4.842 1.00 0.58 N ATOM 11 CA PHE A 2 1.320 -5.131 4.109 1.00 0.59 C ATOM 12 C PHE A 2 1.635 -5.263 2.625 1.00 0.60 C ATOM 13 O PHE A 2 0.737 -5.301 1.787 1.00 0.84 O ATOM 14 CB PHE A 2 0.035 -4.324 4.292 1.00 0.66 C ATOM 15 CG PHE A 2 -0.360 -4.141 5.724 1.00 0.74 C ATOM 16 CD1 PHE A 2 0.025 -3.008 6.416 1.00 0.78 C ATOM 17 CD2 PHE A 2 -1.123 -5.095 6.372 1.00 0.89 C ATOM 18 CE1 PHE A 2 -0.344 -2.828 7.734 1.00 0.91 C ATOM 19 CE2 PHE A 2 -1.495 -4.923 7.690 1.00 1.01 C ATOM 20 CZ PHE A 2 -1.106 -3.786 8.371 1.00 0.99 C ATOM 0 HA PHE A 2 1.177 -6.130 4.520 1.00 0.59 H new ATOM 0 HB2 PHE A 2 0.163 -3.344 3.831 1.00 0.66 H new ATOM 0 HB3 PHE A 2 -0.776 -4.823 3.761 1.00 0.66 H new ATOM 0 HD1 PHE A 2 0.621 -2.256 5.920 1.00 0.78 H new ATOM 0 HD2 PHE A 2 -1.431 -5.984 5.841 1.00 0.89 H new ATOM 0 HE1 PHE A 2 -0.037 -1.939 8.265 1.00 0.91 H new ATOM 0 HE2 PHE A 2 -2.089 -5.676 8.188 1.00 1.01 H new ATOM 0 HZ PHE A 2 -1.398 -3.647 9.401 1.00 0.99 H new ATOM 30 N GLY A 3 2.913 -5.341 2.306 1.00 0.67 N ATOM 31 CA GLY A 3 3.323 -5.443 0.923 1.00 0.77 C ATOM 32 C GLY A 3 4.407 -4.450 0.577 1.00 0.66 C ATOM 33 O GLY A 3 5.347 -4.776 -0.148 1.00 0.89 O ATOM 0 H GLY A 3 3.678 -5.336 2.981 1.00 0.67 H new ATOM 0 HA2 GLY A 3 3.681 -6.453 0.725 1.00 0.77 H new ATOM 0 HA3 GLY A 3 2.461 -5.278 0.277 1.00 0.77 H new ATOM 37 N CYS A 4 4.277 -3.236 1.097 1.00 0.59 N ATOM 38 CA CYS A 4 5.267 -2.205 0.881 1.00 0.61 C ATOM 39 C CYS A 4 6.562 -2.544 1.617 1.00 0.69 C ATOM 40 O CYS A 4 7.532 -2.949 0.995 1.00 1.67 O ATOM 41 CB CYS A 4 4.715 -0.867 1.351 1.00 0.67 C ATOM 42 SG CYS A 4 3.311 -0.243 0.375 1.00 1.06 S ATOM 0 H CYS A 4 3.488 -2.946 1.674 1.00 0.59 H new ATOM 0 HA CYS A 4 5.493 -2.142 -0.183 1.00 0.61 H new ATOM 0 HB2 CYS A 4 4.404 -0.962 2.391 1.00 0.67 H new ATOM 0 HB3 CYS A 4 5.516 -0.128 1.324 1.00 0.67 H new ATOM 47 N ASN A 5 6.567 -2.364 2.936 1.00 0.79 N ATOM 48 CA ASN A 5 7.669 -2.815 3.797 1.00 0.74 C ATOM 49 C ASN A 5 9.038 -2.331 3.324 1.00 0.83 C ATOM 50 O ASN A 5 10.024 -3.067 3.403 1.00 1.36 O ATOM 51 CB ASN A 5 7.698 -4.343 3.878 1.00 0.79 C ATOM 52 CG ASN A 5 6.357 -4.951 4.234 1.00 0.85 C ATOM 53 OD1 ASN A 5 5.544 -5.256 3.364 1.00 1.68 O ATOM 54 ND2 ASN A 5 6.115 -5.133 5.517 1.00 1.09 N ATOM 0 H ASN A 5 5.811 -1.903 3.442 1.00 0.79 H new ATOM 0 HA ASN A 5 7.477 -2.379 4.777 1.00 0.74 H new ATOM 0 HB2 ASN A 5 8.028 -4.744 2.920 1.00 0.79 H new ATOM 0 HB3 ASN A 5 8.435 -4.646 4.621 1.00 0.79 H new ATOM 0 HD21 ASN A 5 5.229 -5.539 5.816 1.00 1.09 H new ATOM 0 HD22 ASN A 5 6.814 -4.867 6.211 1.00 1.09 H new ATOM 61 N GLY A 6 9.100 -1.107 2.839 1.00 0.55 N ATOM 62 CA GLY A 6 10.366 -0.547 2.428 1.00 0.55 C ATOM 63 C GLY A 6 10.585 -0.600 0.928 1.00 0.44 C ATOM 64 O GLY A 6 9.812 -1.225 0.199 1.00 0.50 O ATOM 0 H GLY A 6 8.297 -0.489 2.722 1.00 0.55 H new ATOM 0 HA2 GLY A 6 10.422 0.490 2.760 1.00 0.55 H new ATOM 0 HA3 GLY A 6 11.173 -1.085 2.926 1.00 0.55 H new ATOM 68 N PRO A 7 11.649 0.061 0.454 1.00 0.44 N ATOM 69 CA PRO A 7 11.999 0.153 -0.972 1.00 0.51 C ATOM 70 C PRO A 7 12.101 -1.198 -1.676 1.00 0.58 C ATOM 71 O PRO A 7 11.647 -1.358 -2.812 1.00 0.72 O ATOM 72 CB PRO A 7 13.387 0.815 -0.962 1.00 0.58 C ATOM 73 CG PRO A 7 13.835 0.830 0.460 1.00 0.61 C ATOM 74 CD PRO A 7 12.592 0.810 1.290 1.00 0.55 C ATOM 0 HA PRO A 7 11.227 0.698 -1.515 1.00 0.51 H new ATOM 0 HB2 PRO A 7 14.088 0.258 -1.584 1.00 0.58 H new ATOM 0 HB3 PRO A 7 13.338 1.827 -1.365 1.00 0.58 H new ATOM 0 HG2 PRO A 7 14.463 -0.033 0.679 1.00 0.61 H new ATOM 0 HG3 PRO A 7 14.430 1.719 0.671 1.00 0.61 H new ATOM 0 HD2 PRO A 7 12.756 0.321 2.250 1.00 0.55 H new ATOM 0 HD3 PRO A 7 12.232 1.817 1.502 1.00 0.55 H new ATOM 82 N TRP A 8 12.705 -2.157 -0.994 1.00 0.64 N ATOM 83 CA TRP A 8 13.036 -3.447 -1.578 1.00 0.82 C ATOM 84 C TRP A 8 11.788 -4.202 -2.003 1.00 0.73 C ATOM 85 O TRP A 8 11.772 -4.867 -3.039 1.00 0.87 O ATOM 86 CB TRP A 8 13.809 -4.281 -0.562 1.00 1.03 C ATOM 87 CG TRP A 8 14.799 -3.480 0.219 1.00 1.12 C ATOM 88 CD1 TRP A 8 14.542 -2.747 1.337 1.00 1.06 C ATOM 89 CD2 TRP A 8 16.193 -3.322 -0.056 1.00 1.57 C ATOM 90 NE1 TRP A 8 15.692 -2.143 1.780 1.00 1.38 N ATOM 91 CE2 TRP A 8 16.720 -2.483 0.942 1.00 1.71 C ATOM 92 CE3 TRP A 8 17.045 -3.811 -1.047 1.00 1.99 C ATOM 93 CZ2 TRP A 8 18.063 -2.123 0.975 1.00 2.22 C ATOM 94 CZ3 TRP A 8 18.378 -3.453 -1.013 1.00 2.50 C ATOM 95 CH2 TRP A 8 18.876 -2.616 -0.007 1.00 2.60 C ATOM 0 H TRP A 8 12.981 -2.063 -0.016 1.00 0.64 H new ATOM 0 HA TRP A 8 13.646 -3.271 -2.464 1.00 0.82 H new ATOM 0 HB2 TRP A 8 13.105 -4.749 0.126 1.00 1.03 H new ATOM 0 HB3 TRP A 8 14.330 -5.085 -1.082 1.00 1.03 H new ATOM 0 HD1 TRP A 8 13.574 -2.654 1.807 1.00 1.06 H new ATOM 0 HE1 TRP A 8 15.768 -1.540 2.599 1.00 1.38 H new ATOM 0 HE3 TRP A 8 16.669 -4.457 -1.826 1.00 1.99 H new ATOM 0 HZ2 TRP A 8 18.450 -1.477 1.749 1.00 2.22 H new ATOM 0 HZ3 TRP A 8 19.047 -3.825 -1.775 1.00 2.50 H new ATOM 0 HH2 TRP A 8 19.924 -2.355 -0.007 1.00 2.60 H new ATOM 106 N GLN A 9 10.740 -4.084 -1.208 1.00 0.64 N ATOM 107 CA GLN A 9 9.529 -4.841 -1.455 1.00 0.79 C ATOM 108 C GLN A 9 8.580 -4.016 -2.318 1.00 0.82 C ATOM 109 O GLN A 9 8.420 -4.304 -3.506 1.00 1.45 O ATOM 110 CB GLN A 9 8.873 -5.249 -0.132 1.00 1.02 C ATOM 111 CG GLN A 9 9.869 -5.430 1.009 1.00 0.92 C ATOM 112 CD GLN A 9 9.456 -6.494 2.004 1.00 1.36 C ATOM 113 OE1 GLN A 9 8.757 -7.447 1.660 1.00 1.86 O ATOM 114 NE2 GLN A 9 9.913 -6.356 3.236 1.00 2.02 N ATOM 0 H GLN A 9 10.704 -3.475 -0.391 1.00 0.64 H new ATOM 0 HA GLN A 9 9.776 -5.756 -1.993 1.00 0.79 H new ATOM 0 HB2 GLN A 9 8.142 -4.492 0.151 1.00 1.02 H new ATOM 0 HB3 GLN A 9 8.327 -6.181 -0.278 1.00 1.02 H new ATOM 0 HG2 GLN A 9 10.843 -5.690 0.594 1.00 0.92 H new ATOM 0 HG3 GLN A 9 9.988 -4.481 1.532 1.00 0.92 H new ATOM 0 HE21 GLN A 9 10.490 -5.550 3.479 1.00 2.02 H new ATOM 0 HE22 GLN A 9 9.689 -7.055 3.944 1.00 2.02 H new ATOM 123 N GLU A 10 7.983 -2.985 -1.713 1.00 0.51 N ATOM 124 CA GLU A 10 7.158 -2.004 -2.428 1.00 0.50 C ATOM 125 C GLU A 10 6.189 -2.695 -3.390 1.00 0.52 C ATOM 126 O GLU A 10 6.188 -2.427 -4.591 1.00 0.85 O ATOM 127 CB GLU A 10 8.074 -1.020 -3.170 1.00 0.56 C ATOM 128 CG GLU A 10 7.518 0.393 -3.309 1.00 0.65 C ATOM 129 CD GLU A 10 6.609 0.578 -4.512 1.00 1.27 C ATOM 130 OE1 GLU A 10 7.058 0.337 -5.649 1.00 1.65 O ATOM 131 OE2 GLU A 10 5.431 0.945 -4.326 1.00 1.86 O ATOM 0 H GLU A 10 8.058 -2.806 -0.712 1.00 0.51 H new ATOM 0 HA GLU A 10 6.553 -1.452 -1.709 1.00 0.50 H new ATOM 0 HB2 GLU A 10 9.029 -0.969 -2.647 1.00 0.56 H new ATOM 0 HB3 GLU A 10 8.277 -1.415 -4.166 1.00 0.56 H new ATOM 0 HG2 GLU A 10 6.965 0.646 -2.405 1.00 0.65 H new ATOM 0 HG3 GLU A 10 8.349 1.095 -3.382 1.00 0.65 H new ATOM 138 N ASP A 11 5.383 -3.607 -2.860 1.00 0.55 N ATOM 139 CA ASP A 11 4.450 -4.365 -3.683 1.00 0.65 C ATOM 140 C ASP A 11 3.170 -3.571 -3.901 1.00 0.81 C ATOM 141 O ASP A 11 2.476 -3.202 -2.950 1.00 1.37 O ATOM 142 CB ASP A 11 4.125 -5.713 -3.040 1.00 0.69 C ATOM 143 CG ASP A 11 3.439 -6.657 -4.009 1.00 1.39 C ATOM 144 OD1 ASP A 11 2.240 -6.448 -4.295 1.00 2.14 O ATOM 145 OD2 ASP A 11 4.083 -7.620 -4.473 1.00 1.72 O ATOM 0 H ASP A 11 5.357 -3.839 -1.867 1.00 0.55 H new ATOM 0 HA ASP A 11 4.923 -4.548 -4.648 1.00 0.65 H new ATOM 0 HB2 ASP A 11 5.045 -6.172 -2.677 1.00 0.69 H new ATOM 0 HB3 ASP A 11 3.484 -5.555 -2.173 1.00 0.69 H new ATOM 150 N ASP A 12 2.878 -3.313 -5.169 1.00 0.69 N ATOM 151 CA ASP A 12 1.741 -2.500 -5.566 1.00 0.85 C ATOM 152 C ASP A 12 0.422 -3.173 -5.218 1.00 0.65 C ATOM 153 O ASP A 12 -0.418 -2.598 -4.528 1.00 0.75 O ATOM 154 CB ASP A 12 1.778 -2.246 -7.072 1.00 1.17 C ATOM 155 CG ASP A 12 3.045 -1.562 -7.541 1.00 1.59 C ATOM 156 OD1 ASP A 12 3.073 -0.318 -7.601 1.00 2.02 O ATOM 157 OD2 ASP A 12 4.015 -2.271 -7.876 1.00 2.01 O ATOM 0 H ASP A 12 3.427 -3.665 -5.953 1.00 0.69 H new ATOM 0 HA ASP A 12 1.809 -1.559 -5.021 1.00 0.85 H new ATOM 0 HB2 ASP A 12 1.673 -3.197 -7.595 1.00 1.17 H new ATOM 0 HB3 ASP A 12 0.920 -1.633 -7.350 1.00 1.17 H new ATOM 162 N LEU A 13 0.241 -4.394 -5.698 1.00 0.47 N ATOM 163 CA LEU A 13 -1.040 -5.061 -5.582 1.00 0.35 C ATOM 164 C LEU A 13 -1.306 -5.530 -4.160 1.00 0.27 C ATOM 165 O LEU A 13 -2.448 -5.543 -3.725 1.00 0.28 O ATOM 166 CB LEU A 13 -1.127 -6.237 -6.548 1.00 0.41 C ATOM 167 CG LEU A 13 -2.539 -6.792 -6.755 1.00 0.44 C ATOM 168 CD1 LEU A 13 -3.452 -5.726 -7.343 1.00 0.47 C ATOM 169 CD2 LEU A 13 -2.504 -8.017 -7.655 1.00 0.54 C ATOM 0 H LEU A 13 0.964 -4.938 -6.169 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.807 -4.332 -5.842 1.00 0.35 H new ATOM 0 HB2 LEU A 13 -0.728 -5.927 -7.514 1.00 0.41 H new ATOM 0 HB3 LEU A 13 -0.486 -7.039 -6.181 1.00 0.41 H new ATOM 0 HG LEU A 13 -2.936 -7.088 -5.784 1.00 0.44 H new ATOM 0 HD11 LEU A 13 -4.451 -6.139 -7.483 1.00 0.47 H new ATOM 0 HD12 LEU A 13 -3.503 -4.875 -6.663 1.00 0.47 H new ATOM 0 HD13 LEU A 13 -3.057 -5.399 -8.305 1.00 0.47 H new ATOM 0 HD21 LEU A 13 -3.516 -8.398 -7.791 1.00 0.54 H new ATOM 0 HD22 LEU A 13 -2.086 -7.745 -8.624 1.00 0.54 H new ATOM 0 HD23 LEU A 13 -1.885 -8.788 -7.196 1.00 0.54 H new ATOM 181 N LYS A 14 -0.261 -5.916 -3.433 1.00 0.27 N ATOM 182 CA LYS A 14 -0.429 -6.337 -2.044 1.00 0.29 C ATOM 183 C LYS A 14 -0.945 -5.188 -1.190 1.00 0.29 C ATOM 184 O LYS A 14 -1.848 -5.371 -0.377 1.00 0.31 O ATOM 185 CB LYS A 14 0.883 -6.872 -1.464 1.00 0.36 C ATOM 186 CG LYS A 14 0.930 -8.389 -1.343 1.00 0.98 C ATOM 187 CD LYS A 14 -0.090 -8.904 -0.335 1.00 0.82 C ATOM 188 CE LYS A 14 0.269 -8.511 1.095 1.00 1.05 C ATOM 189 NZ LYS A 14 1.475 -9.229 1.584 1.00 1.82 N ATOM 0 H LYS A 14 0.699 -5.946 -3.776 1.00 0.27 H new ATOM 0 HA LYS A 14 -1.164 -7.142 -2.032 1.00 0.29 H new ATOM 0 HB2 LYS A 14 1.709 -6.542 -2.094 1.00 0.36 H new ATOM 0 HB3 LYS A 14 1.039 -6.434 -0.478 1.00 0.36 H new ATOM 0 HG2 LYS A 14 0.738 -8.838 -2.317 1.00 0.98 H new ATOM 0 HG3 LYS A 14 1.930 -8.699 -1.040 1.00 0.98 H new ATOM 0 HD2 LYS A 14 -1.075 -8.509 -0.583 1.00 0.82 H new ATOM 0 HD3 LYS A 14 -0.154 -9.990 -0.407 1.00 0.82 H new ATOM 0 HE2 LYS A 14 0.443 -7.436 1.143 1.00 1.05 H new ATOM 0 HE3 LYS A 14 -0.573 -8.727 1.753 1.00 1.05 H new ATOM 0 HZ1 LYS A 14 1.586 -9.065 2.605 1.00 1.82 H new ATOM 0 HZ2 LYS A 14 1.368 -10.248 1.406 1.00 1.82 H new ATOM 0 HZ3 LYS A 14 2.316 -8.877 1.083 1.00 1.82 H new ATOM 203 N CYS A 15 -0.386 -4.001 -1.390 1.00 0.32 N ATOM 204 CA CYS A 15 -0.852 -2.818 -0.677 1.00 0.35 C ATOM 205 C CYS A 15 -2.295 -2.524 -1.081 1.00 0.27 C ATOM 206 O CYS A 15 -3.152 -2.247 -0.240 1.00 0.28 O ATOM 207 CB CYS A 15 0.056 -1.619 -0.979 1.00 0.46 C ATOM 208 SG CYS A 15 -0.337 -0.109 -0.035 1.00 1.33 S ATOM 0 H CYS A 15 0.386 -3.832 -2.035 1.00 0.32 H new ATOM 0 HA CYS A 15 -0.814 -3.002 0.397 1.00 0.35 H new ATOM 0 HB2 CYS A 15 1.088 -1.901 -0.773 1.00 0.46 H new ATOM 0 HB3 CYS A 15 -0.006 -1.392 -2.043 1.00 0.46 H new ATOM 213 N HIS A 16 -2.558 -2.635 -2.379 1.00 0.23 N ATOM 214 CA HIS A 16 -3.902 -2.486 -2.920 1.00 0.20 C ATOM 215 C HIS A 16 -4.861 -3.481 -2.263 1.00 0.20 C ATOM 216 O HIS A 16 -5.887 -3.095 -1.705 1.00 0.22 O ATOM 217 CB HIS A 16 -3.850 -2.696 -4.440 1.00 0.25 C ATOM 218 CG HIS A 16 -5.179 -2.649 -5.130 1.00 0.28 C ATOM 219 ND1 HIS A 16 -5.681 -1.517 -5.726 1.00 0.31 N ATOM 220 CD2 HIS A 16 -6.103 -3.614 -5.328 1.00 0.33 C ATOM 221 CE1 HIS A 16 -6.857 -1.785 -6.254 1.00 0.35 C ATOM 222 NE2 HIS A 16 -7.136 -3.053 -6.030 1.00 0.37 N ATOM 0 H HIS A 16 -1.846 -2.830 -3.083 1.00 0.23 H new ATOM 0 HA HIS A 16 -4.274 -1.484 -2.707 1.00 0.20 H new ATOM 0 HB2 HIS A 16 -3.204 -1.934 -4.875 1.00 0.25 H new ATOM 0 HB3 HIS A 16 -3.386 -3.661 -4.643 1.00 0.25 H new ATOM 0 HD2 HIS A 16 -6.039 -4.639 -4.994 1.00 0.33 H new ATOM 0 HE1 HIS A 16 -7.487 -1.084 -6.782 1.00 0.35 H new ATOM 0 HE2 HIS A 16 -7.982 -3.537 -6.330 1.00 0.37 H new ATOM 231 N ASN A 17 -4.503 -4.756 -2.339 1.00 0.21 N ATOM 232 CA ASN A 17 -5.286 -5.851 -1.768 1.00 0.25 C ATOM 233 C ASN A 17 -5.507 -5.676 -0.272 1.00 0.25 C ATOM 234 O ASN A 17 -6.560 -6.044 0.249 1.00 0.31 O ATOM 235 CB ASN A 17 -4.592 -7.188 -2.034 1.00 0.30 C ATOM 236 CG ASN A 17 -4.801 -7.683 -3.450 1.00 0.37 C ATOM 237 OD1 ASN A 17 -5.830 -7.418 -4.074 1.00 0.54 O ATOM 238 ND2 ASN A 17 -3.827 -8.409 -3.966 1.00 0.42 N ATOM 0 H ASN A 17 -3.650 -5.066 -2.804 1.00 0.21 H new ATOM 0 HA ASN A 17 -6.263 -5.839 -2.252 1.00 0.25 H new ATOM 0 HB2 ASN A 17 -3.524 -7.082 -1.844 1.00 0.30 H new ATOM 0 HB3 ASN A 17 -4.968 -7.934 -1.333 1.00 0.30 H new ATOM 0 HD21 ASN A 17 -3.910 -8.773 -4.915 1.00 0.42 H new ATOM 0 HD22 ASN A 17 -2.991 -8.606 -3.416 1.00 0.42 H new ATOM 245 N HIS A 18 -4.517 -5.116 0.408 1.00 0.24 N ATOM 246 CA HIS A 18 -4.626 -4.835 1.828 1.00 0.27 C ATOM 247 C HIS A 18 -5.781 -3.875 2.090 1.00 0.24 C ATOM 248 O HIS A 18 -6.632 -4.123 2.943 1.00 0.32 O ATOM 249 CB HIS A 18 -3.303 -4.254 2.348 1.00 0.31 C ATOM 250 CG HIS A 18 -3.435 -3.441 3.599 1.00 0.35 C ATOM 251 ND1 HIS A 18 -3.801 -3.974 4.815 1.00 0.42 N ATOM 252 CD2 HIS A 18 -3.273 -2.115 3.802 1.00 0.36 C ATOM 253 CE1 HIS A 18 -3.861 -3.010 5.714 1.00 0.46 C ATOM 254 NE2 HIS A 18 -3.542 -1.873 5.125 1.00 0.43 N ATOM 0 H HIS A 18 -3.625 -4.847 -0.006 1.00 0.24 H new ATOM 0 HA HIS A 18 -4.830 -5.764 2.361 1.00 0.27 H new ATOM 0 HB2 HIS A 18 -2.608 -5.073 2.533 1.00 0.31 H new ATOM 0 HB3 HIS A 18 -2.862 -3.632 1.569 1.00 0.31 H new ATOM 0 HD2 HIS A 18 -2.986 -1.383 3.062 1.00 0.36 H new ATOM 0 HE1 HIS A 18 -4.126 -3.131 6.754 1.00 0.46 H new ATOM 0 HE2 HIS A 18 -3.502 -0.961 5.580 1.00 0.43 H new ATOM 263 N CYS A 19 -5.806 -2.785 1.340 1.00 0.17 N ATOM 264 CA CYS A 19 -6.828 -1.768 1.510 1.00 0.18 C ATOM 265 C CYS A 19 -8.196 -2.299 1.094 1.00 0.17 C ATOM 266 O CYS A 19 -9.217 -1.884 1.636 1.00 0.23 O ATOM 267 CB CYS A 19 -6.465 -0.527 0.700 1.00 0.21 C ATOM 268 SG CYS A 19 -4.776 0.077 1.023 1.00 0.43 S ATOM 0 H CYS A 19 -5.127 -2.583 0.606 1.00 0.17 H new ATOM 0 HA CYS A 19 -6.880 -1.498 2.565 1.00 0.18 H new ATOM 0 HB2 CYS A 19 -6.566 -0.752 -0.362 1.00 0.21 H new ATOM 0 HB3 CYS A 19 -7.177 0.267 0.926 1.00 0.21 H new ATOM 273 N LYS A 20 -8.206 -3.240 0.151 1.00 0.22 N ATOM 274 CA LYS A 20 -9.448 -3.860 -0.314 1.00 0.30 C ATOM 275 C LYS A 20 -10.235 -4.439 0.856 1.00 0.32 C ATOM 276 O LYS A 20 -11.462 -4.378 0.884 1.00 0.42 O ATOM 277 CB LYS A 20 -9.155 -4.983 -1.311 1.00 0.43 C ATOM 278 CG LYS A 20 -8.377 -4.538 -2.535 1.00 0.58 C ATOM 279 CD LYS A 20 -9.216 -3.715 -3.499 1.00 0.37 C ATOM 280 CE LYS A 20 -10.053 -4.587 -4.434 1.00 0.41 C ATOM 281 NZ LYS A 20 -11.099 -5.372 -3.722 1.00 0.98 N ATOM 0 H LYS A 20 -7.366 -3.591 -0.308 1.00 0.22 H new ATOM 0 HA LYS A 20 -10.037 -3.083 -0.802 1.00 0.30 H new ATOM 0 HB2 LYS A 20 -8.595 -5.768 -0.803 1.00 0.43 H new ATOM 0 HB3 LYS A 20 -10.099 -5.423 -1.634 1.00 0.43 H new ATOM 0 HG2 LYS A 20 -7.515 -3.951 -2.218 1.00 0.58 H new ATOM 0 HG3 LYS A 20 -7.992 -5.416 -3.054 1.00 0.58 H new ATOM 0 HD2 LYS A 20 -9.876 -3.058 -2.932 1.00 0.37 H new ATOM 0 HD3 LYS A 20 -8.561 -3.076 -4.092 1.00 0.37 H new ATOM 0 HE2 LYS A 20 -10.529 -3.953 -5.182 1.00 0.41 H new ATOM 0 HE3 LYS A 20 -9.395 -5.272 -4.969 1.00 0.41 H new ATOM 0 HZ1 LYS A 20 -11.866 -5.609 -4.384 1.00 0.98 H new ATOM 0 HZ2 LYS A 20 -10.681 -6.248 -3.348 1.00 0.98 H new ATOM 0 HZ3 LYS A 20 -11.482 -4.808 -2.936 1.00 0.98 H new ATOM 295 N SER A 21 -9.513 -4.987 1.824 1.00 0.33 N ATOM 296 CA SER A 21 -10.128 -5.663 2.953 1.00 0.44 C ATOM 297 C SER A 21 -10.473 -4.689 4.081 1.00 0.40 C ATOM 298 O SER A 21 -11.056 -5.087 5.090 1.00 0.50 O ATOM 299 CB SER A 21 -9.191 -6.755 3.471 1.00 0.57 C ATOM 300 OG SER A 21 -8.811 -7.635 2.424 1.00 1.35 O ATOM 0 H SER A 21 -8.493 -4.975 1.847 1.00 0.33 H new ATOM 0 HA SER A 21 -11.061 -6.110 2.609 1.00 0.44 H new ATOM 0 HB2 SER A 21 -8.303 -6.300 3.909 1.00 0.57 H new ATOM 0 HB3 SER A 21 -9.685 -7.318 4.263 1.00 0.57 H new ATOM 0 HG SER A 21 -8.211 -8.324 2.778 1.00 1.35 H new ATOM 306 N ILE A 22 -10.122 -3.421 3.914 1.00 0.31 N ATOM 307 CA ILE A 22 -10.413 -2.423 4.932 1.00 0.32 C ATOM 308 C ILE A 22 -11.690 -1.662 4.590 1.00 0.32 C ATOM 309 O ILE A 22 -11.898 -1.276 3.439 1.00 0.36 O ATOM 310 CB ILE A 22 -9.260 -1.416 5.108 1.00 0.32 C ATOM 311 CG1 ILE A 22 -7.929 -2.130 5.338 1.00 0.36 C ATOM 312 CG2 ILE A 22 -9.544 -0.477 6.269 1.00 0.38 C ATOM 313 CD1 ILE A 22 -6.770 -1.179 5.523 1.00 0.41 C ATOM 0 H ILE A 22 -9.639 -3.062 3.090 1.00 0.31 H new ATOM 0 HA ILE A 22 -10.542 -2.963 5.870 1.00 0.32 H new ATOM 0 HB ILE A 22 -9.186 -0.837 4.187 1.00 0.32 H new ATOM 0 HG12 ILE A 22 -8.013 -2.767 6.219 1.00 0.36 H new ATOM 0 HG13 ILE A 22 -7.723 -2.784 4.490 1.00 0.36 H new ATOM 0 HG21 ILE A 22 -8.719 0.227 6.378 1.00 0.38 H new ATOM 0 HG22 ILE A 22 -10.466 0.072 6.076 1.00 0.38 H new ATOM 0 HG23 ILE A 22 -9.651 -1.055 7.187 1.00 0.38 H new ATOM 0 HD11 ILE A 22 -5.854 -1.748 5.682 1.00 0.41 H new ATOM 0 HD12 ILE A 22 -6.662 -0.559 4.633 1.00 0.41 H new ATOM 0 HD13 ILE A 22 -6.956 -0.542 6.388 1.00 0.41 H new ATOM 325 N LYS A 23 -12.498 -1.438 5.631 1.00 0.36 N ATOM 326 CA LYS A 23 -13.837 -0.810 5.559 1.00 0.40 C ATOM 327 C LYS A 23 -14.361 -0.573 4.139 1.00 0.40 C ATOM 328 O LYS A 23 -14.876 -1.491 3.503 1.00 0.46 O ATOM 329 CB LYS A 23 -13.875 0.498 6.362 1.00 0.44 C ATOM 330 CG LYS A 23 -12.550 1.237 6.411 1.00 0.47 C ATOM 331 CD LYS A 23 -12.672 2.586 7.098 1.00 0.64 C ATOM 332 CE LYS A 23 -13.080 2.448 8.557 1.00 1.04 C ATOM 333 NZ LYS A 23 -13.187 3.771 9.230 1.00 1.92 N ATOM 0 H LYS A 23 -12.236 -1.695 6.583 1.00 0.36 H new ATOM 0 HA LYS A 23 -14.512 -1.541 6.005 1.00 0.40 H new ATOM 0 HB2 LYS A 23 -14.629 1.155 5.929 1.00 0.44 H new ATOM 0 HB3 LYS A 23 -14.193 0.277 7.381 1.00 0.44 H new ATOM 0 HG2 LYS A 23 -11.815 0.628 6.938 1.00 0.47 H new ATOM 0 HG3 LYS A 23 -12.178 1.380 5.397 1.00 0.47 H new ATOM 0 HD2 LYS A 23 -11.719 3.112 7.036 1.00 0.64 H new ATOM 0 HD3 LYS A 23 -13.407 3.195 6.572 1.00 0.64 H new ATOM 0 HE2 LYS A 23 -14.037 1.931 8.619 1.00 1.04 H new ATOM 0 HE3 LYS A 23 -12.350 1.832 9.082 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 -13.467 3.634 10.222 1.00 1.92 H new ATOM 0 HZ2 LYS A 23 -12.267 4.255 9.193 1.00 1.92 H new ATOM 0 HZ3 LYS A 23 -13.902 4.350 8.745 1.00 1.92 H new ATOM 347 N GLY A 24 -14.221 0.652 3.644 1.00 0.41 N ATOM 348 CA GLY A 24 -14.748 0.984 2.335 1.00 0.50 C ATOM 349 C GLY A 24 -13.673 1.460 1.383 1.00 0.39 C ATOM 350 O GLY A 24 -13.951 2.201 0.439 1.00 0.43 O ATOM 0 H GLY A 24 -13.753 1.419 4.126 1.00 0.41 H new ATOM 0 HA2 GLY A 24 -15.242 0.109 1.913 1.00 0.50 H new ATOM 0 HA3 GLY A 24 -15.507 1.759 2.438 1.00 0.50 H new ATOM 354 N TYR A 25 -12.443 1.035 1.631 1.00 0.31 N ATOM 355 CA TYR A 25 -11.318 1.413 0.781 1.00 0.28 C ATOM 356 C TYR A 25 -11.448 0.783 -0.604 1.00 0.30 C ATOM 357 O TYR A 25 -12.060 -0.273 -0.768 1.00 0.43 O ATOM 358 CB TYR A 25 -9.994 0.987 1.412 1.00 0.30 C ATOM 359 CG TYR A 25 -9.647 1.690 2.710 1.00 0.33 C ATOM 360 CD1 TYR A 25 -10.508 2.640 3.239 1.00 0.68 C ATOM 361 CD2 TYR A 25 -8.479 1.407 3.409 1.00 0.49 C ATOM 362 CE1 TYR A 25 -10.221 3.287 4.423 1.00 0.72 C ATOM 363 CE2 TYR A 25 -8.183 2.054 4.593 1.00 0.53 C ATOM 364 CZ TYR A 25 -8.965 2.964 5.085 1.00 0.46 C ATOM 365 OH TYR A 25 -8.774 3.632 6.278 1.00 0.54 O ATOM 0 H TYR A 25 -12.196 0.428 2.413 1.00 0.31 H new ATOM 0 HA TYR A 25 -11.331 2.498 0.680 1.00 0.28 H new ATOM 0 HB2 TYR A 25 -10.025 -0.087 1.595 1.00 0.30 H new ATOM 0 HB3 TYR A 25 -9.193 1.165 0.695 1.00 0.30 H new ATOM 0 HD1 TYR A 25 -11.421 2.878 2.714 1.00 0.68 H new ATOM 0 HD2 TYR A 25 -7.792 0.670 3.020 1.00 0.49 H new ATOM 0 HE1 TYR A 25 -10.905 4.009 4.845 1.00 0.72 H new ATOM 0 HE2 TYR A 25 -7.278 1.796 5.122 1.00 0.53 H new ATOM 0 HH TYR A 25 -7.914 3.367 6.667 1.00 0.54 H new ATOM 375 N LYS A 26 -10.880 1.447 -1.596 1.00 0.24 N ATOM 376 CA LYS A 26 -10.959 1.001 -2.978 1.00 0.28 C ATOM 377 C LYS A 26 -9.642 0.382 -3.424 1.00 0.25 C ATOM 378 O LYS A 26 -9.619 -0.681 -4.041 1.00 0.29 O ATOM 379 CB LYS A 26 -11.301 2.185 -3.882 1.00 0.34 C ATOM 380 CG LYS A 26 -11.326 1.835 -5.363 1.00 0.45 C ATOM 381 CD LYS A 26 -11.938 2.947 -6.201 1.00 0.69 C ATOM 382 CE LYS A 26 -11.218 4.268 -5.994 1.00 1.03 C ATOM 383 NZ LYS A 26 -11.756 5.341 -6.869 1.00 1.74 N ATOM 0 H LYS A 26 -10.351 2.310 -1.467 1.00 0.24 H new ATOM 0 HA LYS A 26 -11.740 0.244 -3.052 1.00 0.28 H new ATOM 0 HB2 LYS A 26 -12.275 2.581 -3.595 1.00 0.34 H new ATOM 0 HB3 LYS A 26 -10.573 2.979 -3.717 1.00 0.34 H new ATOM 0 HG2 LYS A 26 -10.310 1.639 -5.706 1.00 0.45 H new ATOM 0 HG3 LYS A 26 -11.894 0.916 -5.509 1.00 0.45 H new ATOM 0 HD2 LYS A 26 -11.898 2.672 -7.255 1.00 0.69 H new ATOM 0 HD3 LYS A 26 -12.990 3.062 -5.941 1.00 0.69 H new ATOM 0 HE2 LYS A 26 -11.310 4.571 -4.951 1.00 1.03 H new ATOM 0 HE3 LYS A 26 -10.155 4.136 -6.195 1.00 1.03 H new ATOM 0 HZ1 LYS A 26 -11.236 6.225 -6.695 1.00 1.74 H new ATOM 0 HZ2 LYS A 26 -11.645 5.065 -7.865 1.00 1.74 H new ATOM 0 HZ3 LYS A 26 -12.764 5.486 -6.660 1.00 1.74 H new ATOM 397 N GLY A 27 -8.547 1.057 -3.117 1.00 0.23 N ATOM 398 CA GLY A 27 -7.244 0.564 -3.506 1.00 0.25 C ATOM 399 C GLY A 27 -6.160 1.037 -2.571 1.00 0.22 C ATOM 400 O GLY A 27 -6.442 1.759 -1.614 1.00 0.23 O ATOM 0 H GLY A 27 -8.537 1.939 -2.605 1.00 0.23 H new ATOM 0 HA2 GLY A 27 -7.259 -0.526 -3.523 1.00 0.25 H new ATOM 0 HA3 GLY A 27 -7.019 0.895 -4.520 1.00 0.25 H new ATOM 404 N GLY A 28 -4.927 0.643 -2.850 1.00 0.22 N ATOM 405 CA GLY A 28 -3.827 1.002 -1.980 1.00 0.23 C ATOM 406 C GLY A 28 -2.493 1.008 -2.694 1.00 0.26 C ATOM 407 O GLY A 28 -2.281 0.240 -3.633 1.00 0.35 O ATOM 0 H GLY A 28 -4.669 0.082 -3.662 1.00 0.22 H new ATOM 0 HA2 GLY A 28 -4.012 1.989 -1.557 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -3.785 0.301 -1.147 1.00 0.23 H new ATOM 411 N TYR A 29 -1.589 1.861 -2.239 1.00 0.30 N ATOM 412 CA TYR A 29 -0.283 2.002 -2.864 1.00 0.34 C ATOM 413 C TYR A 29 0.716 2.601 -1.884 1.00 0.31 C ATOM 414 O TYR A 29 0.347 3.356 -0.981 1.00 0.33 O ATOM 415 CB TYR A 29 -0.375 2.878 -4.120 1.00 0.39 C ATOM 416 CG TYR A 29 -0.709 4.333 -3.858 1.00 0.44 C ATOM 417 CD1 TYR A 29 0.224 5.331 -4.114 1.00 0.75 C ATOM 418 CD2 TYR A 29 -1.952 4.712 -3.367 1.00 0.42 C ATOM 419 CE1 TYR A 29 -0.073 6.661 -3.891 1.00 0.89 C ATOM 420 CE2 TYR A 29 -2.256 6.040 -3.138 1.00 0.47 C ATOM 421 CZ TYR A 29 -1.312 7.011 -3.403 1.00 0.69 C ATOM 422 OH TYR A 29 -1.612 8.338 -3.186 1.00 0.83 O ATOM 0 H TYR A 29 -1.737 2.470 -1.434 1.00 0.30 H new ATOM 0 HA TYR A 29 0.062 1.010 -3.155 1.00 0.34 H new ATOM 0 HB2 TYR A 29 0.576 2.828 -4.651 1.00 0.39 H new ATOM 0 HB3 TYR A 29 -1.133 2.460 -4.783 1.00 0.39 H new ATOM 0 HD1 TYR A 29 1.198 5.061 -4.494 1.00 0.75 H new ATOM 0 HD2 TYR A 29 -2.694 3.955 -3.161 1.00 0.42 H new ATOM 0 HE1 TYR A 29 0.663 7.423 -4.098 1.00 0.89 H new ATOM 0 HE2 TYR A 29 -3.227 6.317 -2.754 1.00 0.47 H new ATOM 0 HH TYR A 29 -2.272 8.636 -3.846 1.00 0.83 H new ATOM 432 N CYS A 30 1.978 2.256 -2.064 1.00 0.32 N ATOM 433 CA CYS A 30 3.038 2.764 -1.212 1.00 0.31 C ATOM 434 C CYS A 30 3.264 4.242 -1.492 1.00 0.28 C ATOM 435 O CYS A 30 3.684 4.616 -2.585 1.00 0.37 O ATOM 436 CB CYS A 30 4.330 1.987 -1.450 1.00 0.40 C ATOM 437 SG CYS A 30 4.139 0.170 -1.431 1.00 0.58 S ATOM 0 H CYS A 30 2.295 1.622 -2.797 1.00 0.32 H new ATOM 0 HA CYS A 30 2.740 2.638 -0.171 1.00 0.31 H new ATOM 0 HB2 CYS A 30 4.746 2.285 -2.412 1.00 0.40 H new ATOM 0 HB3 CYS A 30 5.055 2.271 -0.687 1.00 0.40 H new ATOM 442 N ALA A 31 2.991 5.079 -0.501 1.00 0.28 N ATOM 443 CA ALA A 31 3.046 6.521 -0.691 1.00 0.31 C ATOM 444 C ALA A 31 4.474 7.045 -0.649 1.00 0.33 C ATOM 445 O ALA A 31 4.843 7.930 -1.419 1.00 0.42 O ATOM 446 CB ALA A 31 2.205 7.220 0.363 1.00 0.34 C ATOM 0 H ALA A 31 2.730 4.785 0.440 1.00 0.28 H new ATOM 0 HA ALA A 31 2.643 6.737 -1.680 1.00 0.31 H new ATOM 0 HB1 ALA A 31 2.254 8.298 0.211 1.00 0.34 H new ATOM 0 HB2 ALA A 31 1.170 6.888 0.281 1.00 0.34 H new ATOM 0 HB3 ALA A 31 2.587 6.976 1.354 1.00 0.34 H new ATOM 452 N LYS A 32 5.277 6.503 0.255 1.00 0.34 N ATOM 453 CA LYS A 32 6.636 6.991 0.448 1.00 0.41 C ATOM 454 C LYS A 32 7.653 5.856 0.369 1.00 0.48 C ATOM 455 O LYS A 32 8.188 5.418 1.389 1.00 0.64 O ATOM 456 CB LYS A 32 6.762 7.707 1.800 1.00 0.59 C ATOM 457 CG LYS A 32 5.790 8.864 1.986 1.00 0.92 C ATOM 458 CD LYS A 32 6.034 9.973 0.976 1.00 1.32 C ATOM 459 CE LYS A 32 5.043 11.111 1.153 1.00 2.16 C ATOM 460 NZ LYS A 32 5.291 12.220 0.195 1.00 2.82 N ATOM 0 H LYS A 32 5.013 5.729 0.864 1.00 0.34 H new ATOM 0 HA LYS A 32 6.849 7.697 -0.355 1.00 0.41 H new ATOM 0 HB2 LYS A 32 6.604 6.982 2.599 1.00 0.59 H new ATOM 0 HB3 LYS A 32 7.780 8.082 1.907 1.00 0.59 H new ATOM 0 HG2 LYS A 32 4.768 8.500 1.886 1.00 0.92 H new ATOM 0 HG3 LYS A 32 5.889 9.263 2.995 1.00 0.92 H new ATOM 0 HD2 LYS A 32 7.050 10.352 1.088 1.00 1.32 H new ATOM 0 HD3 LYS A 32 5.953 9.572 -0.034 1.00 1.32 H new ATOM 0 HE2 LYS A 32 4.030 10.734 1.016 1.00 2.16 H new ATOM 0 HE3 LYS A 32 5.106 11.492 2.172 1.00 2.16 H new ATOM 0 HZ1 LYS A 32 4.593 12.975 0.350 1.00 2.82 H new ATOM 0 HZ2 LYS A 32 6.249 12.598 0.342 1.00 2.82 H new ATOM 0 HZ3 LYS A 32 5.205 11.864 -0.778 1.00 2.82 H new ATOM 474 N GLY A 33 7.890 5.360 -0.840 1.00 0.61 N ATOM 475 CA GLY A 33 8.959 4.399 -1.064 1.00 0.86 C ATOM 476 C GLY A 33 8.760 3.098 -0.314 1.00 0.91 C ATOM 477 O GLY A 33 9.717 2.500 0.168 1.00 1.69 O ATOM 0 H GLY A 33 7.359 5.607 -1.675 1.00 0.61 H new ATOM 0 HA2 GLY A 33 9.031 4.188 -2.131 1.00 0.86 H new ATOM 0 HA3 GLY A 33 9.907 4.843 -0.762 1.00 0.86 H new ATOM 481 N GLY A 34 7.511 2.673 -0.196 1.00 0.50 N ATOM 482 CA GLY A 34 7.213 1.402 0.438 1.00 0.52 C ATOM 483 C GLY A 34 7.204 1.468 1.952 1.00 0.55 C ATOM 484 O GLY A 34 6.941 0.474 2.614 1.00 0.89 O ATOM 0 H GLY A 34 6.695 3.186 -0.529 1.00 0.50 H new ATOM 0 HA2 GLY A 34 6.241 1.052 0.092 1.00 0.52 H new ATOM 0 HA3 GLY A 34 7.949 0.665 0.119 1.00 0.52 H new ATOM 488 N PHE A 35 7.487 2.626 2.513 1.00 0.52 N ATOM 489 CA PHE A 35 7.497 2.768 3.964 1.00 0.61 C ATOM 490 C PHE A 35 6.090 2.970 4.509 1.00 0.63 C ATOM 491 O PHE A 35 5.874 2.927 5.718 1.00 1.09 O ATOM 492 CB PHE A 35 8.391 3.933 4.381 1.00 0.65 C ATOM 493 CG PHE A 35 9.857 3.612 4.328 1.00 0.72 C ATOM 494 CD1 PHE A 35 10.612 3.953 3.219 1.00 0.72 C ATOM 495 CD2 PHE A 35 10.479 2.968 5.386 1.00 0.93 C ATOM 496 CE1 PHE A 35 11.961 3.659 3.164 1.00 0.83 C ATOM 497 CE2 PHE A 35 11.827 2.671 5.337 1.00 1.03 C ATOM 498 CZ PHE A 35 12.570 3.019 4.235 1.00 0.93 C ATOM 0 H PHE A 35 7.712 3.477 1.997 1.00 0.52 H new ATOM 0 HA PHE A 35 7.896 1.845 4.385 1.00 0.61 H new ATOM 0 HB2 PHE A 35 8.190 4.785 3.732 1.00 0.65 H new ATOM 0 HB3 PHE A 35 8.130 4.236 5.395 1.00 0.65 H new ATOM 0 HD1 PHE A 35 10.141 4.455 2.387 1.00 0.72 H new ATOM 0 HD2 PHE A 35 9.903 2.695 6.258 1.00 0.93 H new ATOM 0 HE1 PHE A 35 12.539 3.926 2.292 1.00 0.83 H new ATOM 0 HE2 PHE A 35 12.298 2.164 6.166 1.00 1.03 H new ATOM 0 HZ PHE A 35 13.626 2.795 4.202 1.00 0.93 H new ATOM 508 N VAL A 36 5.138 3.183 3.618 1.00 0.40 N ATOM 509 CA VAL A 36 3.755 3.393 4.018 1.00 0.41 C ATOM 510 C VAL A 36 2.794 2.901 2.941 1.00 0.40 C ATOM 511 O VAL A 36 2.945 3.223 1.760 1.00 0.52 O ATOM 512 CB VAL A 36 3.484 4.880 4.354 1.00 0.44 C ATOM 513 CG1 VAL A 36 4.116 5.788 3.317 1.00 0.71 C ATOM 514 CG2 VAL A 36 1.990 5.158 4.477 1.00 0.79 C ATOM 0 H VAL A 36 5.296 3.215 2.611 1.00 0.40 H new ATOM 0 HA VAL A 36 3.583 2.809 4.922 1.00 0.41 H new ATOM 0 HB VAL A 36 3.941 5.091 5.321 1.00 0.44 H new ATOM 0 HG11 VAL A 36 3.913 6.828 3.572 1.00 0.71 H new ATOM 0 HG12 VAL A 36 5.193 5.623 3.297 1.00 0.71 H new ATOM 0 HG13 VAL A 36 3.696 5.567 2.336 1.00 0.71 H new ATOM 0 HG21 VAL A 36 1.834 6.211 4.713 1.00 0.79 H new ATOM 0 HG22 VAL A 36 1.497 4.921 3.534 1.00 0.79 H new ATOM 0 HG23 VAL A 36 1.569 4.542 5.271 1.00 0.79 H new ATOM 524 N CYS A 37 1.818 2.114 3.368 1.00 0.37 N ATOM 525 CA CYS A 37 0.814 1.551 2.482 1.00 0.39 C ATOM 526 C CYS A 37 -0.457 2.383 2.580 1.00 0.36 C ATOM 527 O CYS A 37 -1.282 2.182 3.474 1.00 0.44 O ATOM 528 CB CYS A 37 0.546 0.090 2.869 1.00 0.49 C ATOM 529 SG CYS A 37 -0.699 -0.769 1.848 1.00 1.27 S ATOM 0 H CYS A 37 1.701 1.847 4.345 1.00 0.37 H new ATOM 0 HA CYS A 37 1.168 1.571 1.451 1.00 0.39 H new ATOM 0 HB2 CYS A 37 1.484 -0.462 2.811 1.00 0.49 H new ATOM 0 HB3 CYS A 37 0.222 0.060 3.909 1.00 0.49 H new ATOM 534 N LYS A 38 -0.582 3.347 1.684 1.00 0.32 N ATOM 535 CA LYS A 38 -1.718 4.257 1.683 1.00 0.34 C ATOM 536 C LYS A 38 -2.913 3.612 0.990 1.00 0.31 C ATOM 537 O LYS A 38 -2.757 2.654 0.240 1.00 0.40 O ATOM 538 CB LYS A 38 -1.349 5.562 0.975 1.00 0.41 C ATOM 539 CG LYS A 38 -2.468 6.589 0.964 1.00 0.61 C ATOM 540 CD LYS A 38 -2.210 7.670 -0.055 1.00 0.83 C ATOM 541 CE LYS A 38 -3.419 8.572 -0.235 1.00 0.71 C ATOM 542 NZ LYS A 38 -3.155 9.656 -1.213 1.00 1.49 N ATOM 0 H LYS A 38 0.095 3.522 0.941 1.00 0.32 H new ATOM 0 HA LYS A 38 -1.986 4.477 2.716 1.00 0.34 H new ATOM 0 HB2 LYS A 38 -0.475 5.995 1.462 1.00 0.41 H new ATOM 0 HB3 LYS A 38 -1.063 5.339 -0.053 1.00 0.41 H new ATOM 0 HG2 LYS A 38 -3.415 6.096 0.743 1.00 0.61 H new ATOM 0 HG3 LYS A 38 -2.565 7.035 1.954 1.00 0.61 H new ATOM 0 HD2 LYS A 38 -1.353 8.267 0.257 1.00 0.83 H new ATOM 0 HD3 LYS A 38 -1.950 7.215 -1.011 1.00 0.83 H new ATOM 0 HE2 LYS A 38 -4.269 7.978 -0.571 1.00 0.71 H new ATOM 0 HE3 LYS A 38 -3.694 9.008 0.726 1.00 0.71 H new ATOM 0 HZ1 LYS A 38 -4.057 10.010 -1.591 1.00 1.49 H new ATOM 0 HZ2 LYS A 38 -2.648 10.432 -0.742 1.00 1.49 H new ATOM 0 HZ3 LYS A 38 -2.575 9.286 -1.993 1.00 1.49 H new ATOM 556 N CYS A 39 -4.092 4.168 1.216 1.00 0.27 N ATOM 557 CA CYS A 39 -5.320 3.613 0.674 1.00 0.23 C ATOM 558 C CYS A 39 -6.251 4.737 0.242 1.00 0.29 C ATOM 559 O CYS A 39 -6.162 5.855 0.756 1.00 0.36 O ATOM 560 CB CYS A 39 -6.032 2.754 1.718 1.00 0.21 C ATOM 561 SG CYS A 39 -5.002 1.461 2.488 1.00 0.32 S ATOM 0 H CYS A 39 -4.224 5.010 1.776 1.00 0.27 H new ATOM 0 HA CYS A 39 -5.062 2.993 -0.184 1.00 0.23 H new ATOM 0 HB2 CYS A 39 -6.416 3.406 2.502 1.00 0.21 H new ATOM 0 HB3 CYS A 39 -6.894 2.279 1.249 1.00 0.21 H new ATOM 566 N TYR A 40 -7.144 4.442 -0.688 1.00 0.30 N ATOM 567 CA TYR A 40 -8.115 5.409 -1.153 1.00 0.39 C ATOM 568 C TYR A 40 -9.442 4.714 -1.380 1.00 0.44 C ATOM 569 O TYR A 40 -9.416 3.556 -1.831 1.00 1.15 O ATOM 570 CB TYR A 40 -7.634 6.101 -2.434 1.00 0.46 C ATOM 571 CG TYR A 40 -7.162 5.161 -3.527 1.00 0.44 C ATOM 572 CD1 TYR A 40 -5.814 4.868 -3.692 1.00 0.49 C ATOM 573 CD2 TYR A 40 -8.073 4.550 -4.379 1.00 0.46 C ATOM 574 CE1 TYR A 40 -5.390 3.998 -4.675 1.00 0.52 C ATOM 575 CE2 TYR A 40 -7.654 3.679 -5.366 1.00 0.49 C ATOM 576 CZ TYR A 40 -6.283 3.471 -5.551 1.00 0.51 C ATOM 577 OH TYR A 40 -5.889 2.536 -6.486 1.00 0.58 O ATOM 578 OXT TYR A 40 -10.498 5.318 -1.103 1.00 1.15 O ATOM 0 H TYR A 40 -7.214 3.529 -1.138 1.00 0.30 H new ATOM 0 HA TYR A 40 -8.239 6.181 -0.394 1.00 0.39 H new ATOM 0 HB2 TYR A 40 -8.446 6.713 -2.826 1.00 0.46 H new ATOM 0 HB3 TYR A 40 -6.819 6.778 -2.180 1.00 0.46 H new ATOM 0 HD1 TYR A 40 -5.086 5.329 -3.040 1.00 0.49 H new ATOM 0 HD2 TYR A 40 -9.127 4.759 -4.268 1.00 0.46 H new ATOM 0 HE1 TYR A 40 -4.345 3.736 -4.748 1.00 0.52 H new ATOM 0 HE2 TYR A 40 -8.374 3.166 -5.986 1.00 0.49 H new ATOM 0 HH TYR A 40 -6.661 2.269 -7.028 1.00 0.58 H new