USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 274 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 180:sc= 0.678 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 145:sc= 0.779 (180deg=0.0988) USER MOD Set 2.1: A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 2.2: A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -2.53! K(o=-2.5!,f=-0.034) USER MOD Single : A 9 ASN : amide:sc= -0.0139 K(o=-0.014,f=-0.65) USER MOD Single : A 17 ASN : amide:sc= -1.93! X(o=-1.9!,f=-1.5) USER MOD Single : A 18 HIS : no HD1:sc= -0.108 K(o=-0.11,f=-0.64) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 173:sc=-0.00326 (180deg=-0.074) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 162:sc= -0.0307 (180deg=-0.303) USER MOD Single : A 32 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0824) USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 2.509 -2.000 5.132 1.00 0.87 N ATOM 11 CA PHE A 2 1.728 -3.237 5.115 1.00 0.62 C ATOM 12 C PHE A 2 2.038 -4.086 3.888 1.00 0.61 C ATOM 13 O PHE A 2 1.561 -5.214 3.763 1.00 1.03 O ATOM 14 CB PHE A 2 0.227 -2.933 5.153 1.00 0.60 C ATOM 15 CG PHE A 2 -0.234 -2.270 6.418 1.00 0.69 C ATOM 16 CD1 PHE A 2 -0.478 -3.015 7.559 1.00 0.81 C ATOM 17 CD2 PHE A 2 -0.418 -0.898 6.465 1.00 0.85 C ATOM 18 CE1 PHE A 2 -0.899 -2.402 8.725 1.00 0.98 C ATOM 19 CE2 PHE A 2 -0.838 -0.282 7.627 1.00 1.03 C ATOM 20 CZ PHE A 2 -1.095 -1.051 8.760 1.00 1.06 C ATOM 0 HA PHE A 2 2.009 -3.801 6.005 1.00 0.62 H new ATOM 0 HB2 PHE A 2 -0.024 -2.292 4.308 1.00 0.60 H new ATOM 0 HB3 PHE A 2 -0.324 -3.864 5.022 1.00 0.60 H new ATOM 0 HD1 PHE A 2 -0.338 -4.086 7.538 1.00 0.81 H new ATOM 0 HD2 PHE A 2 -0.231 -0.304 5.583 1.00 0.85 H new ATOM 0 HE1 PHE A 2 -1.073 -2.994 9.611 1.00 0.98 H new ATOM 0 HE2 PHE A 2 -0.967 0.790 7.658 1.00 1.03 H new ATOM 0 HZ PHE A 2 -1.449 -0.579 9.665 1.00 1.06 H new ATOM 30 N GLY A 3 2.827 -3.532 2.992 1.00 0.70 N ATOM 31 CA GLY A 3 3.193 -4.229 1.779 1.00 0.68 C ATOM 32 C GLY A 3 4.394 -3.595 1.131 1.00 0.62 C ATOM 33 O GLY A 3 5.411 -4.250 0.904 1.00 0.93 O ATOM 0 H GLY A 3 3.228 -2.598 3.082 1.00 0.70 H new ATOM 0 HA2 GLY A 3 3.408 -5.273 2.007 1.00 0.68 H new ATOM 0 HA3 GLY A 3 2.354 -4.220 1.084 1.00 0.68 H new ATOM 37 N CYS A 4 4.278 -2.314 0.838 1.00 0.67 N ATOM 38 CA CYS A 4 5.398 -1.548 0.340 1.00 0.67 C ATOM 39 C CYS A 4 6.413 -1.357 1.456 1.00 0.63 C ATOM 40 O CYS A 4 6.073 -0.887 2.542 1.00 0.99 O ATOM 41 CB CYS A 4 4.920 -0.195 -0.184 1.00 0.92 C ATOM 42 SG CYS A 4 3.548 -0.317 -1.375 1.00 1.42 S ATOM 0 H CYS A 4 3.413 -1.782 0.938 1.00 0.67 H new ATOM 0 HA CYS A 4 5.868 -2.087 -0.483 1.00 0.67 H new ATOM 0 HB2 CYS A 4 4.605 0.421 0.658 1.00 0.92 H new ATOM 0 HB3 CYS A 4 5.757 0.318 -0.658 1.00 0.92 H new ATOM 47 N ASN A 5 7.644 -1.767 1.209 1.00 0.63 N ATOM 48 CA ASN A 5 8.701 -1.645 2.204 1.00 0.68 C ATOM 49 C ASN A 5 9.601 -0.470 1.864 1.00 0.67 C ATOM 50 O ASN A 5 10.585 -0.207 2.552 1.00 0.87 O ATOM 51 CB ASN A 5 9.532 -2.934 2.284 1.00 0.85 C ATOM 52 CG ASN A 5 8.812 -4.086 2.972 1.00 1.03 C ATOM 53 OD1 ASN A 5 9.442 -4.917 3.625 1.00 1.57 O ATOM 54 ND2 ASN A 5 7.499 -4.161 2.819 1.00 0.92 N ATOM 0 H ASN A 5 7.939 -2.188 0.328 1.00 0.63 H new ATOM 0 HA ASN A 5 8.237 -1.475 3.176 1.00 0.68 H new ATOM 0 HB2 ASN A 5 9.808 -3.241 1.275 1.00 0.85 H new ATOM 0 HB3 ASN A 5 10.459 -2.726 2.819 1.00 0.85 H new ATOM 0 HD21 ASN A 5 6.978 -4.925 3.249 1.00 0.92 H new ATOM 0 HD22 ASN A 5 7.008 -3.455 2.271 1.00 0.92 H new ATOM 61 N GLY A 6 9.249 0.234 0.798 1.00 0.64 N ATOM 62 CA GLY A 6 10.051 1.341 0.328 1.00 0.77 C ATOM 63 C GLY A 6 10.351 1.211 -1.144 1.00 0.55 C ATOM 64 O GLY A 6 9.941 0.236 -1.757 1.00 0.55 O ATOM 0 H GLY A 6 8.411 0.054 0.245 1.00 0.64 H new ATOM 0 HA2 GLY A 6 9.526 2.278 0.513 1.00 0.77 H new ATOM 0 HA3 GLY A 6 10.984 1.382 0.890 1.00 0.77 H new ATOM 68 N PRO A 7 11.093 2.160 -1.732 1.00 0.72 N ATOM 69 CA PRO A 7 11.401 2.171 -3.174 1.00 0.81 C ATOM 70 C PRO A 7 12.086 0.889 -3.649 1.00 0.78 C ATOM 71 O PRO A 7 11.988 0.508 -4.817 1.00 0.97 O ATOM 72 CB PRO A 7 12.345 3.369 -3.335 1.00 1.07 C ATOM 73 CG PRO A 7 12.819 3.689 -1.958 1.00 1.06 C ATOM 74 CD PRO A 7 11.700 3.305 -1.040 1.00 1.03 C ATOM 0 HA PRO A 7 10.492 2.240 -3.772 1.00 0.81 H new ATOM 0 HB2 PRO A 7 13.181 3.125 -3.991 1.00 1.07 H new ATOM 0 HB3 PRO A 7 11.828 4.219 -3.780 1.00 1.07 H new ATOM 0 HG2 PRO A 7 13.728 3.136 -1.719 1.00 1.06 H new ATOM 0 HG3 PRO A 7 13.056 4.749 -1.863 1.00 1.06 H new ATOM 0 HD2 PRO A 7 12.064 3.033 -0.049 1.00 1.03 H new ATOM 0 HD3 PRO A 7 10.989 4.120 -0.905 1.00 1.03 H new ATOM 82 N TRP A 8 12.780 0.234 -2.734 1.00 0.77 N ATOM 83 CA TRP A 8 13.477 -1.015 -3.027 1.00 0.98 C ATOM 84 C TRP A 8 12.498 -2.186 -3.145 1.00 0.88 C ATOM 85 O TRP A 8 12.833 -3.236 -3.694 1.00 1.10 O ATOM 86 CB TRP A 8 14.508 -1.311 -1.933 1.00 1.25 C ATOM 87 CG TRP A 8 13.899 -1.596 -0.590 1.00 1.34 C ATOM 88 CD1 TRP A 8 13.073 -0.782 0.128 1.00 1.33 C ATOM 89 CD2 TRP A 8 14.081 -2.775 0.200 1.00 2.11 C ATOM 90 NE1 TRP A 8 12.725 -1.384 1.307 1.00 1.96 N ATOM 91 CE2 TRP A 8 13.333 -2.606 1.380 1.00 2.56 C ATOM 92 CE3 TRP A 8 14.802 -3.956 0.026 1.00 2.70 C ATOM 93 CZ2 TRP A 8 13.285 -3.574 2.376 1.00 3.57 C ATOM 94 CZ3 TRP A 8 14.755 -4.915 1.016 1.00 3.69 C ATOM 95 CH2 TRP A 8 14.001 -4.719 2.178 1.00 4.12 C ATOM 0 H TRP A 8 12.878 0.549 -1.769 1.00 0.77 H new ATOM 0 HA TRP A 8 13.984 -0.898 -3.984 1.00 0.98 H new ATOM 0 HB2 TRP A 8 15.112 -2.166 -2.237 1.00 1.25 H new ATOM 0 HB3 TRP A 8 15.183 -0.460 -1.843 1.00 1.25 H new ATOM 0 HD1 TRP A 8 12.741 0.196 -0.188 1.00 1.33 H new ATOM 0 HE1 TRP A 8 12.111 -0.985 2.017 1.00 1.96 H new ATOM 0 HE3 TRP A 8 15.387 -4.117 -0.868 1.00 2.70 H new ATOM 0 HZ2 TRP A 8 12.703 -3.426 3.273 1.00 3.57 H new ATOM 0 HZ3 TRP A 8 15.310 -5.833 0.892 1.00 3.69 H new ATOM 0 HH2 TRP A 8 13.985 -5.490 2.934 1.00 4.12 H new ATOM 106 N ASN A 9 11.289 -1.995 -2.633 1.00 0.66 N ATOM 107 CA ASN A 9 10.283 -3.050 -2.609 1.00 0.70 C ATOM 108 C ASN A 9 8.900 -2.445 -2.395 1.00 0.61 C ATOM 109 O ASN A 9 8.366 -2.448 -1.283 1.00 0.83 O ATOM 110 CB ASN A 9 10.601 -4.057 -1.498 1.00 0.88 C ATOM 111 CG ASN A 9 9.585 -5.186 -1.415 1.00 1.11 C ATOM 112 OD1 ASN A 9 8.956 -5.549 -2.408 1.00 1.60 O ATOM 113 ND2 ASN A 9 9.430 -5.757 -0.230 1.00 1.30 N ATOM 0 H ASN A 9 10.979 -1.113 -2.226 1.00 0.66 H new ATOM 0 HA ASN A 9 10.294 -3.572 -3.566 1.00 0.70 H new ATOM 0 HB2 ASN A 9 11.592 -4.478 -1.669 1.00 0.88 H new ATOM 0 HB3 ASN A 9 10.637 -3.536 -0.541 1.00 0.88 H new ATOM 0 HD21 ASN A 9 8.770 -6.527 -0.117 1.00 1.30 H new ATOM 0 HD22 ASN A 9 9.970 -5.427 0.570 1.00 1.30 H new ATOM 120 N GLU A 10 8.330 -1.906 -3.460 1.00 0.63 N ATOM 121 CA GLU A 10 7.046 -1.229 -3.374 1.00 0.64 C ATOM 122 C GLU A 10 5.922 -2.178 -3.771 1.00 0.55 C ATOM 123 O GLU A 10 5.341 -2.057 -4.851 1.00 1.21 O ATOM 124 CB GLU A 10 7.035 0.014 -4.270 1.00 0.89 C ATOM 125 CG GLU A 10 8.193 0.963 -4.013 1.00 0.69 C ATOM 126 CD GLU A 10 8.101 2.230 -4.836 1.00 1.11 C ATOM 127 OE1 GLU A 10 8.535 2.217 -6.009 1.00 1.62 O ATOM 128 OE2 GLU A 10 7.603 3.249 -4.317 1.00 1.55 O ATOM 0 H GLU A 10 8.736 -1.924 -4.395 1.00 0.63 H new ATOM 0 HA GLU A 10 6.888 -0.913 -2.343 1.00 0.64 H new ATOM 0 HB2 GLU A 10 7.060 -0.301 -5.313 1.00 0.89 H new ATOM 0 HB3 GLU A 10 6.098 0.550 -4.121 1.00 0.89 H new ATOM 0 HG2 GLU A 10 8.217 1.223 -2.955 1.00 0.69 H new ATOM 0 HG3 GLU A 10 9.131 0.455 -4.238 1.00 0.69 H new ATOM 135 N ASP A 11 5.635 -3.136 -2.899 1.00 0.55 N ATOM 136 CA ASP A 11 4.589 -4.116 -3.162 1.00 0.50 C ATOM 137 C ASP A 11 3.213 -3.478 -3.056 1.00 0.53 C ATOM 138 O ASP A 11 2.698 -3.249 -1.960 1.00 1.03 O ATOM 139 CB ASP A 11 4.687 -5.292 -2.197 1.00 0.65 C ATOM 140 CG ASP A 11 3.731 -6.405 -2.567 1.00 1.13 C ATOM 141 OD1 ASP A 11 4.152 -7.333 -3.288 1.00 1.78 O ATOM 142 OD2 ASP A 11 2.560 -6.370 -2.133 1.00 1.49 O ATOM 0 H ASP A 11 6.111 -3.255 -2.005 1.00 0.55 H new ATOM 0 HA ASP A 11 4.730 -4.485 -4.178 1.00 0.50 H new ATOM 0 HB2 ASP A 11 5.707 -5.675 -2.194 1.00 0.65 H new ATOM 0 HB3 ASP A 11 4.472 -4.950 -1.185 1.00 0.65 H new ATOM 147 N ASP A 12 2.628 -3.200 -4.210 1.00 0.60 N ATOM 148 CA ASP A 12 1.339 -2.529 -4.287 1.00 0.64 C ATOM 149 C ASP A 12 0.220 -3.434 -3.783 1.00 0.51 C ATOM 150 O ASP A 12 -0.756 -2.958 -3.207 1.00 0.51 O ATOM 151 CB ASP A 12 1.059 -2.112 -5.736 1.00 0.85 C ATOM 152 CG ASP A 12 -0.195 -1.270 -5.885 1.00 1.58 C ATOM 153 OD1 ASP A 12 -1.281 -1.839 -6.139 1.00 2.40 O ATOM 154 OD2 ASP A 12 -0.097 -0.030 -5.770 1.00 1.76 O ATOM 0 H ASP A 12 3.031 -3.432 -5.118 1.00 0.60 H new ATOM 0 HA ASP A 12 1.374 -1.644 -3.652 1.00 0.64 H new ATOM 0 HB2 ASP A 12 1.913 -1.551 -6.117 1.00 0.85 H new ATOM 0 HB3 ASP A 12 0.964 -3.006 -6.352 1.00 0.85 H new ATOM 159 N LEU A 13 0.388 -4.738 -3.973 1.00 0.47 N ATOM 160 CA LEU A 13 -0.668 -5.702 -3.698 1.00 0.44 C ATOM 161 C LEU A 13 -1.043 -5.720 -2.218 1.00 0.34 C ATOM 162 O LEU A 13 -2.199 -5.498 -1.869 1.00 0.31 O ATOM 163 CB LEU A 13 -0.228 -7.097 -4.140 1.00 0.52 C ATOM 164 CG LEU A 13 -1.339 -8.004 -4.701 1.00 0.68 C ATOM 165 CD1 LEU A 13 -2.463 -8.178 -3.708 1.00 0.95 C ATOM 166 CD2 LEU A 13 -1.880 -7.446 -6.007 1.00 0.98 C ATOM 0 H LEU A 13 1.253 -5.153 -4.319 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.550 -5.400 -4.263 1.00 0.44 H new ATOM 0 HB2 LEU A 13 0.546 -6.989 -4.900 1.00 0.52 H new ATOM 0 HB3 LEU A 13 0.230 -7.600 -3.288 1.00 0.52 H new ATOM 0 HG LEU A 13 -0.898 -8.983 -4.890 1.00 0.68 H new ATOM 0 HD11 LEU A 13 -3.230 -8.824 -4.136 1.00 0.95 H new ATOM 0 HD12 LEU A 13 -2.075 -8.631 -2.795 1.00 0.95 H new ATOM 0 HD13 LEU A 13 -2.896 -7.205 -3.475 1.00 0.95 H new ATOM 0 HD21 LEU A 13 -2.664 -8.102 -6.386 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -2.291 -6.451 -5.835 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -1.074 -7.384 -6.738 1.00 0.98 H new ATOM 178 N ARG A 14 -0.078 -6.001 -1.353 1.00 0.35 N ATOM 179 CA ARG A 14 -0.336 -6.080 0.077 1.00 0.36 C ATOM 180 C ARG A 14 -0.978 -4.805 0.629 1.00 0.33 C ATOM 181 O ARG A 14 -1.905 -4.881 1.440 1.00 0.37 O ATOM 182 CB ARG A 14 0.947 -6.409 0.829 1.00 0.46 C ATOM 183 CG ARG A 14 1.059 -7.877 1.195 1.00 0.77 C ATOM 184 CD ARG A 14 1.144 -8.786 -0.023 1.00 1.03 C ATOM 185 NE ARG A 14 2.393 -8.622 -0.756 1.00 1.93 N ATOM 186 CZ ARG A 14 3.410 -9.485 -0.705 1.00 2.94 C ATOM 187 NH1 ARG A 14 3.346 -10.555 0.080 1.00 3.20 N ATOM 188 NH2 ARG A 14 4.488 -9.275 -1.448 1.00 4.04 N ATOM 0 H ARG A 14 0.891 -6.178 -1.618 1.00 0.35 H new ATOM 0 HA ARG A 14 -1.055 -6.884 0.231 1.00 0.36 H new ATOM 0 HB2 ARG A 14 1.803 -6.126 0.217 1.00 0.46 H new ATOM 0 HB3 ARG A 14 0.993 -5.809 1.738 1.00 0.46 H new ATOM 0 HG2 ARG A 14 1.943 -8.025 1.815 1.00 0.77 H new ATOM 0 HG3 ARG A 14 0.196 -8.163 1.796 1.00 0.77 H new ATOM 0 HD2 ARG A 14 1.047 -9.824 0.295 1.00 1.03 H new ATOM 0 HD3 ARG A 14 0.306 -8.576 -0.688 1.00 1.03 H new ATOM 0 HE ARG A 14 2.496 -7.796 -1.345 1.00 1.93 H new ATOM 0 HH11 ARG A 14 2.516 -10.721 0.649 1.00 3.20 H new ATOM 0 HH12 ARG A 14 4.127 -11.210 0.114 1.00 3.20 H new ATOM 0 HH21 ARG A 14 4.538 -8.457 -2.055 1.00 4.04 H new ATOM 0 HH22 ARG A 14 5.268 -9.932 -1.412 1.00 4.04 H new ATOM 202 N CYS A 15 -0.504 -3.643 0.193 1.00 0.34 N ATOM 203 CA CYS A 15 -1.116 -2.385 0.578 1.00 0.37 C ATOM 204 C CYS A 15 -2.533 -2.291 0.010 1.00 0.27 C ATOM 205 O CYS A 15 -3.472 -1.887 0.702 1.00 0.28 O ATOM 206 CB CYS A 15 -0.265 -1.227 0.072 1.00 0.50 C ATOM 207 SG CYS A 15 1.376 -1.085 0.859 1.00 1.47 S ATOM 0 H CYS A 15 0.301 -3.550 -0.426 1.00 0.34 H new ATOM 0 HA CYS A 15 -1.176 -2.334 1.665 1.00 0.37 H new ATOM 0 HB2 CYS A 15 -0.129 -1.337 -1.004 1.00 0.50 H new ATOM 0 HB3 CYS A 15 -0.811 -0.297 0.230 1.00 0.50 H new ATOM 212 N HIS A 16 -2.670 -2.696 -1.249 1.00 0.26 N ATOM 213 CA HIS A 16 -3.957 -2.729 -1.939 1.00 0.25 C ATOM 214 C HIS A 16 -4.948 -3.611 -1.177 1.00 0.23 C ATOM 215 O HIS A 16 -6.123 -3.275 -1.058 1.00 0.26 O ATOM 216 CB HIS A 16 -3.743 -3.259 -3.368 1.00 0.33 C ATOM 217 CG HIS A 16 -4.929 -3.156 -4.278 1.00 0.45 C ATOM 218 ND1 HIS A 16 -5.261 -2.006 -4.966 1.00 0.67 N ATOM 219 CD2 HIS A 16 -5.847 -4.083 -4.635 1.00 0.55 C ATOM 220 CE1 HIS A 16 -6.334 -2.232 -5.702 1.00 0.83 C ATOM 221 NE2 HIS A 16 -6.708 -3.484 -5.519 1.00 0.75 N ATOM 0 H HIS A 16 -1.888 -3.012 -1.823 1.00 0.26 H new ATOM 0 HA HIS A 16 -4.374 -1.723 -1.986 1.00 0.25 H new ATOM 0 HB2 HIS A 16 -2.913 -2.715 -3.818 1.00 0.33 H new ATOM 0 HB3 HIS A 16 -3.443 -4.305 -3.308 1.00 0.33 H new ATOM 0 HD2 HIS A 16 -5.893 -5.105 -4.288 1.00 0.55 H new ATOM 0 HE1 HIS A 16 -6.822 -1.514 -6.344 1.00 0.83 H new ATOM 0 HE2 HIS A 16 -7.508 -3.934 -5.963 1.00 0.75 H new ATOM 230 N ASN A 17 -4.455 -4.730 -0.653 1.00 0.26 N ATOM 231 CA ASN A 17 -5.269 -5.654 0.125 1.00 0.34 C ATOM 232 C ASN A 17 -5.720 -5.030 1.437 1.00 0.34 C ATOM 233 O ASN A 17 -6.906 -5.044 1.763 1.00 0.42 O ATOM 234 CB ASN A 17 -4.492 -6.935 0.429 1.00 0.43 C ATOM 235 CG ASN A 17 -4.302 -7.826 -0.780 1.00 0.50 C ATOM 236 OD1 ASN A 17 -5.112 -7.816 -1.708 1.00 0.53 O ATOM 237 ND2 ASN A 17 -3.247 -8.626 -0.762 1.00 0.58 N ATOM 0 H ASN A 17 -3.482 -5.020 -0.756 1.00 0.26 H new ATOM 0 HA ASN A 17 -6.147 -5.890 -0.476 1.00 0.34 H new ATOM 0 HB2 ASN A 17 -3.515 -6.671 0.833 1.00 0.43 H new ATOM 0 HB3 ASN A 17 -5.017 -7.494 1.204 1.00 0.43 H new ATOM 0 HD21 ASN A 17 -3.080 -9.267 -1.537 1.00 0.58 H new ATOM 0 HD22 ASN A 17 -2.601 -8.601 0.027 1.00 0.58 H new ATOM 244 N HIS A 18 -4.764 -4.480 2.182 1.00 0.32 N ATOM 245 CA HIS A 18 -5.044 -3.911 3.500 1.00 0.37 C ATOM 246 C HIS A 18 -6.113 -2.830 3.416 1.00 0.34 C ATOM 247 O HIS A 18 -7.016 -2.771 4.246 1.00 0.44 O ATOM 248 CB HIS A 18 -3.768 -3.331 4.124 1.00 0.42 C ATOM 249 CG HIS A 18 -3.990 -2.674 5.453 1.00 0.54 C ATOM 250 ND1 HIS A 18 -4.304 -3.369 6.602 1.00 1.06 N ATOM 251 CD2 HIS A 18 -3.947 -1.370 5.807 1.00 0.72 C ATOM 252 CE1 HIS A 18 -4.445 -2.520 7.604 1.00 1.03 C ATOM 253 NE2 HIS A 18 -4.233 -1.301 7.145 1.00 0.71 N ATOM 0 H HIS A 18 -3.787 -4.416 1.896 1.00 0.32 H new ATOM 0 HA HIS A 18 -5.414 -4.717 4.134 1.00 0.37 H new ATOM 0 HB2 HIS A 18 -3.036 -4.130 4.242 1.00 0.42 H new ATOM 0 HB3 HIS A 18 -3.337 -2.603 3.437 1.00 0.42 H new ATOM 0 HD2 HIS A 18 -3.728 -0.537 5.156 1.00 0.72 H new ATOM 0 HE1 HIS A 18 -4.691 -2.779 8.623 1.00 1.03 H new ATOM 0 HE2 HIS A 18 -4.275 -0.445 7.698 1.00 0.71 H new ATOM 262 N CYS A 19 -6.009 -1.985 2.407 1.00 0.25 N ATOM 263 CA CYS A 19 -6.945 -0.886 2.242 1.00 0.25 C ATOM 264 C CYS A 19 -8.332 -1.389 1.843 1.00 0.21 C ATOM 265 O CYS A 19 -9.335 -0.776 2.193 1.00 0.28 O ATOM 266 CB CYS A 19 -6.407 0.109 1.219 1.00 0.33 C ATOM 267 SG CYS A 19 -4.819 0.867 1.697 1.00 0.56 S ATOM 0 H CYS A 19 -5.286 -2.038 1.689 1.00 0.25 H new ATOM 0 HA CYS A 19 -7.050 -0.378 3.201 1.00 0.25 H new ATOM 0 HB2 CYS A 19 -6.284 -0.398 0.262 1.00 0.33 H new ATOM 0 HB3 CYS A 19 -7.145 0.897 1.069 1.00 0.33 H new ATOM 272 N LYS A 20 -8.392 -2.511 1.128 1.00 0.29 N ATOM 273 CA LYS A 20 -9.677 -3.116 0.780 1.00 0.44 C ATOM 274 C LYS A 20 -10.300 -3.771 2.004 1.00 0.48 C ATOM 275 O LYS A 20 -11.523 -3.843 2.132 1.00 0.60 O ATOM 276 CB LYS A 20 -9.524 -4.160 -0.324 1.00 0.67 C ATOM 277 CG LYS A 20 -9.121 -3.589 -1.671 1.00 0.82 C ATOM 278 CD LYS A 20 -9.243 -4.629 -2.774 1.00 1.10 C ATOM 279 CE LYS A 20 -8.413 -5.866 -2.472 1.00 1.58 C ATOM 280 NZ LYS A 20 -8.639 -6.945 -3.469 1.00 2.10 N ATOM 0 H LYS A 20 -7.576 -3.015 0.781 1.00 0.29 H new ATOM 0 HA LYS A 20 -10.325 -2.319 0.416 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -8.778 -4.892 -0.015 1.00 0.67 H new ATOM 0 HB3 LYS A 20 -10.467 -4.694 -0.436 1.00 0.67 H new ATOM 0 HG2 LYS A 20 -9.750 -2.731 -1.907 1.00 0.82 H new ATOM 0 HG3 LYS A 20 -8.094 -3.227 -1.622 1.00 0.82 H new ATOM 0 HD2 LYS A 20 -10.289 -4.912 -2.894 1.00 1.10 H new ATOM 0 HD3 LYS A 20 -8.920 -4.196 -3.721 1.00 1.10 H new ATOM 0 HE2 LYS A 20 -7.356 -5.599 -2.460 1.00 1.58 H new ATOM 0 HE3 LYS A 20 -8.660 -6.235 -1.476 1.00 1.58 H new ATOM 0 HZ1 LYS A 20 -8.054 -7.770 -3.226 1.00 2.10 H new ATOM 0 HZ2 LYS A 20 -9.642 -7.218 -3.463 1.00 2.10 H new ATOM 0 HZ3 LYS A 20 -8.379 -6.603 -4.416 1.00 2.10 H new ATOM 294 N SER A 21 -9.446 -4.261 2.893 1.00 0.48 N ATOM 295 CA SER A 21 -9.890 -4.856 4.144 1.00 0.62 C ATOM 296 C SER A 21 -10.583 -3.805 5.008 1.00 0.57 C ATOM 297 O SER A 21 -11.433 -4.126 5.841 1.00 0.76 O ATOM 298 CB SER A 21 -8.691 -5.467 4.881 1.00 0.77 C ATOM 299 OG SER A 21 -9.078 -6.106 6.090 1.00 1.53 O ATOM 0 H SER A 21 -8.434 -4.257 2.768 1.00 0.48 H new ATOM 0 HA SER A 21 -10.608 -5.649 3.933 1.00 0.62 H new ATOM 0 HB2 SER A 21 -8.196 -6.189 4.232 1.00 0.77 H new ATOM 0 HB3 SER A 21 -7.964 -4.685 5.101 1.00 0.77 H new ATOM 0 HG SER A 21 -8.287 -6.483 6.528 1.00 1.53 H new ATOM 305 N ILE A 22 -10.226 -2.548 4.791 1.00 0.42 N ATOM 306 CA ILE A 22 -10.828 -1.440 5.507 1.00 0.45 C ATOM 307 C ILE A 22 -12.002 -0.886 4.711 1.00 0.38 C ATOM 308 O ILE A 22 -11.875 -0.587 3.522 1.00 0.37 O ATOM 309 CB ILE A 22 -9.803 -0.313 5.758 1.00 0.50 C ATOM 310 CG1 ILE A 22 -8.577 -0.861 6.494 1.00 0.60 C ATOM 311 CG2 ILE A 22 -10.438 0.822 6.551 1.00 0.60 C ATOM 312 CD1 ILE A 22 -7.480 0.162 6.704 1.00 0.68 C ATOM 0 H ILE A 22 -9.513 -2.271 4.116 1.00 0.42 H new ATOM 0 HA ILE A 22 -11.176 -1.812 6.471 1.00 0.45 H new ATOM 0 HB ILE A 22 -9.481 0.081 4.794 1.00 0.50 H new ATOM 0 HG12 ILE A 22 -8.890 -1.248 7.464 1.00 0.60 H new ATOM 0 HG13 ILE A 22 -8.173 -1.702 5.931 1.00 0.60 H new ATOM 0 HG21 ILE A 22 -9.700 1.607 6.718 1.00 0.60 H new ATOM 0 HG22 ILE A 22 -11.281 1.229 5.992 1.00 0.60 H new ATOM 0 HG23 ILE A 22 -10.788 0.443 7.511 1.00 0.60 H new ATOM 0 HD11 ILE A 22 -6.646 -0.302 7.231 1.00 0.68 H new ATOM 0 HD12 ILE A 22 -7.137 0.532 5.738 1.00 0.68 H new ATOM 0 HD13 ILE A 22 -7.866 0.993 7.294 1.00 0.68 H new ATOM 324 N LYS A 23 -13.148 -0.775 5.361 1.00 0.45 N ATOM 325 CA LYS A 23 -14.335 -0.236 4.730 1.00 0.46 C ATOM 326 C LYS A 23 -14.096 1.206 4.298 1.00 0.50 C ATOM 327 O LYS A 23 -13.583 2.020 5.066 1.00 0.60 O ATOM 328 CB LYS A 23 -15.510 -0.296 5.699 1.00 0.59 C ATOM 329 CG LYS A 23 -16.859 -0.124 5.030 1.00 0.77 C ATOM 330 CD LYS A 23 -18.007 -0.264 6.023 1.00 0.92 C ATOM 331 CE LYS A 23 -17.944 0.778 7.134 1.00 1.64 C ATOM 332 NZ LYS A 23 -18.049 2.168 6.616 1.00 2.51 N ATOM 0 H LYS A 23 -13.279 -1.054 6.333 1.00 0.45 H new ATOM 0 HA LYS A 23 -14.565 -0.834 3.848 1.00 0.46 H new ATOM 0 HB2 LYS A 23 -15.492 -1.253 6.220 1.00 0.59 H new ATOM 0 HB3 LYS A 23 -15.387 0.480 6.454 1.00 0.59 H new ATOM 0 HG2 LYS A 23 -16.907 0.856 4.556 1.00 0.77 H new ATOM 0 HG3 LYS A 23 -16.970 -0.866 4.240 1.00 0.77 H new ATOM 0 HD2 LYS A 23 -18.955 -0.170 5.494 1.00 0.92 H new ATOM 0 HD3 LYS A 23 -17.984 -1.261 6.462 1.00 0.92 H new ATOM 0 HE2 LYS A 23 -18.750 0.596 7.845 1.00 1.64 H new ATOM 0 HE3 LYS A 23 -17.007 0.667 7.680 1.00 1.64 H new ATOM 0 HZ1 LYS A 23 -18.120 2.831 7.414 1.00 2.51 H new ATOM 0 HZ2 LYS A 23 -17.204 2.393 6.053 1.00 2.51 H new ATOM 0 HZ3 LYS A 23 -18.896 2.253 6.018 1.00 2.51 H new ATOM 346 N GLY A 24 -14.463 1.511 3.071 1.00 0.50 N ATOM 347 CA GLY A 24 -14.288 2.850 2.551 1.00 0.59 C ATOM 348 C GLY A 24 -13.252 2.921 1.449 1.00 0.57 C ATOM 349 O GLY A 24 -13.444 3.622 0.455 1.00 0.79 O ATOM 0 H GLY A 24 -14.883 0.851 2.417 1.00 0.50 H new ATOM 0 HA2 GLY A 24 -15.242 3.215 2.170 1.00 0.59 H new ATOM 0 HA3 GLY A 24 -13.994 3.515 3.363 1.00 0.59 H new ATOM 353 N TYR A 25 -12.161 2.185 1.609 1.00 0.44 N ATOM 354 CA TYR A 25 -11.065 2.239 0.651 1.00 0.41 C ATOM 355 C TYR A 25 -11.114 1.042 -0.291 1.00 0.43 C ATOM 356 O TYR A 25 -11.718 0.016 0.025 1.00 0.49 O ATOM 357 CB TYR A 25 -9.718 2.276 1.374 1.00 0.39 C ATOM 358 CG TYR A 25 -9.600 3.385 2.395 1.00 0.45 C ATOM 359 CD1 TYR A 25 -9.429 3.102 3.744 1.00 0.54 C ATOM 360 CD2 TYR A 25 -9.665 4.717 2.007 1.00 0.50 C ATOM 361 CE1 TYR A 25 -9.326 4.117 4.677 1.00 0.63 C ATOM 362 CE2 TYR A 25 -9.563 5.736 2.934 1.00 0.60 C ATOM 363 CZ TYR A 25 -9.371 5.418 4.279 1.00 0.66 C ATOM 364 OH TYR A 25 -9.290 6.446 5.192 1.00 0.77 O ATOM 0 H TYR A 25 -12.011 1.546 2.390 1.00 0.44 H new ATOM 0 HA TYR A 25 -11.175 3.152 0.065 1.00 0.41 H new ATOM 0 HB2 TYR A 25 -9.557 1.319 1.871 1.00 0.39 H new ATOM 0 HB3 TYR A 25 -8.924 2.389 0.636 1.00 0.39 H new ATOM 0 HD1 TYR A 25 -9.376 2.073 4.069 1.00 0.54 H new ATOM 0 HD2 TYR A 25 -9.798 4.960 0.963 1.00 0.50 H new ATOM 0 HE1 TYR A 25 -9.210 3.877 5.724 1.00 0.63 H new ATOM 0 HE2 TYR A 25 -9.631 6.767 2.621 1.00 0.60 H new ATOM 0 HH TYR A 25 -9.338 7.305 4.723 1.00 0.77 H new ATOM 374 N LYS A 26 -10.485 1.178 -1.450 1.00 0.48 N ATOM 375 CA LYS A 26 -10.487 0.114 -2.444 1.00 0.56 C ATOM 376 C LYS A 26 -9.075 -0.196 -2.933 1.00 0.50 C ATOM 377 O LYS A 26 -8.888 -0.992 -3.855 1.00 0.63 O ATOM 378 CB LYS A 26 -11.402 0.487 -3.616 1.00 0.74 C ATOM 379 CG LYS A 26 -11.154 1.874 -4.182 1.00 0.77 C ATOM 380 CD LYS A 26 -10.290 1.820 -5.427 1.00 1.50 C ATOM 381 CE LYS A 26 -11.068 1.304 -6.627 1.00 1.98 C ATOM 382 NZ LYS A 26 -12.137 2.251 -7.042 1.00 2.51 N ATOM 0 H LYS A 26 -9.968 2.013 -1.725 1.00 0.48 H new ATOM 0 HA LYS A 26 -10.873 -0.790 -1.972 1.00 0.56 H new ATOM 0 HB2 LYS A 26 -11.272 -0.247 -4.412 1.00 0.74 H new ATOM 0 HB3 LYS A 26 -12.439 0.421 -3.288 1.00 0.74 H new ATOM 0 HG2 LYS A 26 -12.107 2.347 -4.419 1.00 0.77 H new ATOM 0 HG3 LYS A 26 -10.669 2.494 -3.428 1.00 0.77 H new ATOM 0 HD2 LYS A 26 -9.902 2.815 -5.645 1.00 1.50 H new ATOM 0 HD3 LYS A 26 -9.430 1.175 -5.246 1.00 1.50 H new ATOM 0 HE2 LYS A 26 -10.384 1.140 -7.460 1.00 1.98 H new ATOM 0 HE3 LYS A 26 -11.512 0.339 -6.384 1.00 1.98 H new ATOM 0 HZ1 LYS A 26 -12.437 2.032 -8.013 1.00 2.51 H new ATOM 0 HZ2 LYS A 26 -12.950 2.160 -6.400 1.00 2.51 H new ATOM 0 HZ3 LYS A 26 -11.773 3.224 -7.004 1.00 2.51 H new ATOM 396 N GLY A 27 -8.084 0.429 -2.317 1.00 0.50 N ATOM 397 CA GLY A 27 -6.706 0.155 -2.669 1.00 0.56 C ATOM 398 C GLY A 27 -5.742 1.051 -1.926 1.00 0.36 C ATOM 399 O GLY A 27 -6.166 1.969 -1.227 1.00 0.32 O ATOM 0 H GLY A 27 -8.209 1.122 -1.579 1.00 0.50 H new ATOM 0 HA2 GLY A 27 -6.476 -0.887 -2.448 1.00 0.56 H new ATOM 0 HA3 GLY A 27 -6.572 0.290 -3.742 1.00 0.56 H new ATOM 403 N GLY A 28 -4.451 0.789 -2.079 1.00 0.38 N ATOM 404 CA GLY A 28 -3.447 1.571 -1.388 1.00 0.38 C ATOM 405 C GLY A 28 -2.098 1.491 -2.068 1.00 0.44 C ATOM 406 O GLY A 28 -1.591 0.399 -2.320 1.00 0.63 O ATOM 0 H GLY A 28 -4.081 0.046 -2.672 1.00 0.38 H new ATOM 0 HA2 GLY A 28 -3.768 2.612 -1.340 1.00 0.38 H new ATOM 0 HA3 GLY A 28 -3.356 1.218 -0.361 1.00 0.38 H new ATOM 410 N TYR A 29 -1.523 2.643 -2.371 1.00 0.39 N ATOM 411 CA TYR A 29 -0.233 2.707 -3.051 1.00 0.44 C ATOM 412 C TYR A 29 0.861 3.108 -2.067 1.00 0.39 C ATOM 413 O TYR A 29 0.570 3.544 -0.951 1.00 0.42 O ATOM 414 CB TYR A 29 -0.293 3.707 -4.212 1.00 0.54 C ATOM 415 CG TYR A 29 -0.653 5.114 -3.790 1.00 0.56 C ATOM 416 CD1 TYR A 29 -1.979 5.509 -3.659 1.00 0.77 C ATOM 417 CD2 TYR A 29 0.336 6.051 -3.532 1.00 0.85 C ATOM 418 CE1 TYR A 29 -2.304 6.799 -3.286 1.00 0.90 C ATOM 419 CE2 TYR A 29 0.020 7.339 -3.156 1.00 0.98 C ATOM 420 CZ TYR A 29 -1.329 7.689 -2.994 1.00 0.88 C ATOM 421 OH TYR A 29 -1.617 8.998 -2.677 1.00 1.08 O ATOM 0 H TYR A 29 -1.929 3.554 -2.157 1.00 0.39 H new ATOM 0 HA TYR A 29 -0.000 1.720 -3.452 1.00 0.44 H new ATOM 0 HB2 TYR A 29 0.674 3.725 -4.714 1.00 0.54 H new ATOM 0 HB3 TYR A 29 -1.024 3.359 -4.942 1.00 0.54 H new ATOM 0 HD1 TYR A 29 -2.768 4.797 -3.852 1.00 0.77 H new ATOM 0 HD2 TYR A 29 1.373 5.766 -3.627 1.00 0.85 H new ATOM 0 HE1 TYR A 29 -3.340 7.097 -3.227 1.00 0.90 H new ATOM 0 HE2 TYR A 29 0.799 8.068 -2.989 1.00 0.98 H new ATOM 0 HH TYR A 29 -0.784 9.482 -2.497 1.00 1.08 H new ATOM 431 N CYS A 30 2.111 2.975 -2.486 1.00 0.40 N ATOM 432 CA CYS A 30 3.238 3.266 -1.613 1.00 0.40 C ATOM 433 C CYS A 30 3.548 4.757 -1.620 1.00 0.43 C ATOM 434 O CYS A 30 4.205 5.267 -2.529 1.00 0.55 O ATOM 435 CB CYS A 30 4.476 2.481 -2.048 1.00 0.52 C ATOM 436 SG CYS A 30 4.104 0.909 -2.886 1.00 1.10 S ATOM 0 H CYS A 30 2.370 2.668 -3.424 1.00 0.40 H new ATOM 0 HA CYS A 30 2.967 2.964 -0.602 1.00 0.40 H new ATOM 0 HB2 CYS A 30 5.072 3.104 -2.715 1.00 0.52 H new ATOM 0 HB3 CYS A 30 5.090 2.276 -1.171 1.00 0.52 H new ATOM 441 N ALA A 31 3.061 5.451 -0.609 1.00 0.44 N ATOM 442 CA ALA A 31 3.280 6.879 -0.481 1.00 0.60 C ATOM 443 C ALA A 31 4.342 7.159 0.574 1.00 0.80 C ATOM 444 O ALA A 31 4.923 6.225 1.136 1.00 1.49 O ATOM 445 CB ALA A 31 1.978 7.577 -0.128 1.00 0.62 C ATOM 0 H ALA A 31 2.505 5.043 0.143 1.00 0.44 H new ATOM 0 HA ALA A 31 3.635 7.268 -1.435 1.00 0.60 H new ATOM 0 HB1 ALA A 31 2.154 8.649 -0.034 1.00 0.62 H new ATOM 0 HB2 ALA A 31 1.244 7.397 -0.913 1.00 0.62 H new ATOM 0 HB3 ALA A 31 1.601 7.187 0.817 1.00 0.62 H new ATOM 451 N LYS A 32 4.595 8.441 0.831 1.00 0.79 N ATOM 452 CA LYS A 32 5.565 8.862 1.841 1.00 0.93 C ATOM 453 C LYS A 32 6.938 8.251 1.564 1.00 1.00 C ATOM 454 O LYS A 32 7.592 7.728 2.467 1.00 1.29 O ATOM 455 CB LYS A 32 5.090 8.478 3.249 1.00 1.00 C ATOM 456 CG LYS A 32 3.949 9.333 3.799 1.00 1.15 C ATOM 457 CD LYS A 32 2.635 9.068 3.082 1.00 1.55 C ATOM 458 CE LYS A 32 1.490 9.868 3.686 1.00 1.93 C ATOM 459 NZ LYS A 32 1.685 11.333 3.534 1.00 2.35 N ATOM 0 H LYS A 32 4.136 9.214 0.348 1.00 0.79 H new ATOM 0 HA LYS A 32 5.651 9.947 1.788 1.00 0.93 H new ATOM 0 HB2 LYS A 32 4.771 7.436 3.237 1.00 1.00 H new ATOM 0 HB3 LYS A 32 5.936 8.544 3.933 1.00 1.00 H new ATOM 0 HG2 LYS A 32 3.827 9.132 4.863 1.00 1.15 H new ATOM 0 HG3 LYS A 32 4.208 10.387 3.702 1.00 1.15 H new ATOM 0 HD2 LYS A 32 2.739 9.322 2.027 1.00 1.55 H new ATOM 0 HD3 LYS A 32 2.402 8.004 3.132 1.00 1.55 H new ATOM 0 HE2 LYS A 32 0.554 9.577 3.209 1.00 1.93 H new ATOM 0 HE3 LYS A 32 1.397 9.624 4.744 1.00 1.93 H new ATOM 0 HZ1 LYS A 32 0.830 11.832 3.852 1.00 2.35 H new ATOM 0 HZ2 LYS A 32 2.497 11.637 4.109 1.00 2.35 H new ATOM 0 HZ3 LYS A 32 1.865 11.557 2.535 1.00 2.35 H new ATOM 473 N GLY A 33 7.358 8.301 0.308 1.00 1.08 N ATOM 474 CA GLY A 33 8.644 7.748 -0.067 1.00 1.17 C ATOM 475 C GLY A 33 8.518 6.347 -0.627 1.00 1.02 C ATOM 476 O GLY A 33 9.498 5.757 -1.078 1.00 1.14 O ATOM 0 H GLY A 33 6.830 8.716 -0.460 1.00 1.08 H new ATOM 0 HA2 GLY A 33 9.114 8.394 -0.809 1.00 1.17 H new ATOM 0 HA3 GLY A 33 9.300 7.733 0.804 1.00 1.17 H new ATOM 480 N GLY A 34 7.303 5.820 -0.604 1.00 0.87 N ATOM 481 CA GLY A 34 7.068 4.480 -1.096 1.00 0.80 C ATOM 482 C GLY A 34 7.011 3.466 0.026 1.00 0.63 C ATOM 483 O GLY A 34 7.158 2.265 -0.200 1.00 0.76 O ATOM 0 H GLY A 34 6.474 6.299 -0.252 1.00 0.87 H new ATOM 0 HA2 GLY A 34 6.131 4.457 -1.653 1.00 0.80 H new ATOM 0 HA3 GLY A 34 7.860 4.206 -1.793 1.00 0.80 H new ATOM 487 N PHE A 35 6.783 3.947 1.238 1.00 0.52 N ATOM 488 CA PHE A 35 6.780 3.080 2.405 1.00 0.45 C ATOM 489 C PHE A 35 5.372 2.895 2.959 1.00 0.45 C ATOM 490 O PHE A 35 4.996 1.798 3.375 1.00 0.65 O ATOM 491 CB PHE A 35 7.674 3.655 3.512 1.00 0.53 C ATOM 492 CG PHE A 35 9.128 3.777 3.152 1.00 0.63 C ATOM 493 CD1 PHE A 35 9.583 4.868 2.431 1.00 0.75 C ATOM 494 CD2 PHE A 35 10.033 2.795 3.517 1.00 0.78 C ATOM 495 CE1 PHE A 35 10.917 4.980 2.087 1.00 0.91 C ATOM 496 CE2 PHE A 35 11.367 2.902 3.177 1.00 0.94 C ATOM 497 CZ PHE A 35 11.820 4.009 2.512 1.00 0.98 C ATOM 0 H PHE A 35 6.598 4.930 1.439 1.00 0.52 H new ATOM 0 HA PHE A 35 7.166 2.113 2.084 1.00 0.45 H new ATOM 0 HB2 PHE A 35 7.299 4.641 3.786 1.00 0.53 H new ATOM 0 HB3 PHE A 35 7.585 3.023 4.396 1.00 0.53 H new ATOM 0 HD1 PHE A 35 8.888 5.640 2.134 1.00 0.75 H new ATOM 0 HD2 PHE A 35 9.692 1.935 4.074 1.00 0.78 H new ATOM 0 HE1 PHE A 35 11.257 5.815 1.492 1.00 0.91 H new ATOM 0 HE2 PHE A 35 12.054 2.110 3.436 1.00 0.94 H new ATOM 0 HZ PHE A 35 12.875 4.129 2.317 1.00 0.98 H new ATOM 507 N VAL A 36 4.600 3.972 2.963 1.00 0.41 N ATOM 508 CA VAL A 36 3.290 3.973 3.598 1.00 0.49 C ATOM 509 C VAL A 36 2.194 3.622 2.601 1.00 0.47 C ATOM 510 O VAL A 36 2.068 4.259 1.556 1.00 0.51 O ATOM 511 CB VAL A 36 2.988 5.348 4.234 1.00 0.62 C ATOM 512 CG1 VAL A 36 1.580 5.397 4.808 1.00 0.72 C ATOM 513 CG2 VAL A 36 4.013 5.669 5.312 1.00 0.73 C ATOM 0 H VAL A 36 4.859 4.859 2.532 1.00 0.41 H new ATOM 0 HA VAL A 36 3.308 3.214 4.380 1.00 0.49 H new ATOM 0 HB VAL A 36 3.054 6.101 3.449 1.00 0.62 H new ATOM 0 HG11 VAL A 36 1.400 6.378 5.248 1.00 0.72 H new ATOM 0 HG12 VAL A 36 0.856 5.218 4.013 1.00 0.72 H new ATOM 0 HG13 VAL A 36 1.473 4.630 5.575 1.00 0.72 H new ATOM 0 HG21 VAL A 36 3.787 6.641 5.751 1.00 0.73 H new ATOM 0 HG22 VAL A 36 3.978 4.904 6.087 1.00 0.73 H new ATOM 0 HG23 VAL A 36 5.010 5.693 4.871 1.00 0.73 H new ATOM 523 N CYS A 37 1.416 2.601 2.928 1.00 0.51 N ATOM 524 CA CYS A 37 0.281 2.206 2.120 1.00 0.56 C ATOM 525 C CYS A 37 -0.831 3.247 2.229 1.00 0.48 C ATOM 526 O CYS A 37 -1.670 3.170 3.128 1.00 0.62 O ATOM 527 CB CYS A 37 -0.244 0.855 2.610 1.00 0.70 C ATOM 528 SG CYS A 37 1.017 -0.458 2.759 1.00 1.48 S ATOM 0 H CYS A 37 1.556 2.027 3.759 1.00 0.51 H new ATOM 0 HA CYS A 37 0.596 2.128 1.079 1.00 0.56 H new ATOM 0 HB2 CYS A 37 -0.715 0.997 3.583 1.00 0.70 H new ATOM 0 HB3 CYS A 37 -1.021 0.515 1.926 1.00 0.70 H new ATOM 533 N LYS A 38 -0.838 4.227 1.334 1.00 0.40 N ATOM 534 CA LYS A 38 -1.864 5.251 1.372 1.00 0.39 C ATOM 535 C LYS A 38 -3.086 4.768 0.631 1.00 0.35 C ATOM 536 O LYS A 38 -3.049 4.498 -0.571 1.00 0.47 O ATOM 537 CB LYS A 38 -1.371 6.556 0.776 1.00 0.53 C ATOM 538 CG LYS A 38 -1.804 7.799 1.546 1.00 0.73 C ATOM 539 CD LYS A 38 -3.318 7.955 1.605 1.00 1.16 C ATOM 540 CE LYS A 38 -3.834 8.972 0.596 1.00 1.28 C ATOM 541 NZ LYS A 38 -3.766 8.487 -0.808 1.00 1.56 N ATOM 0 H LYS A 38 -0.154 4.331 0.585 1.00 0.40 H new ATOM 0 HA LYS A 38 -2.119 5.441 2.415 1.00 0.39 H new ATOM 0 HB2 LYS A 38 -0.282 6.532 0.729 1.00 0.53 H new ATOM 0 HB3 LYS A 38 -1.733 6.633 -0.249 1.00 0.53 H new ATOM 0 HG2 LYS A 38 -1.408 7.750 2.560 1.00 0.73 H new ATOM 0 HG3 LYS A 38 -1.370 8.682 1.077 1.00 0.73 H new ATOM 0 HD2 LYS A 38 -3.788 6.990 1.417 1.00 1.16 H new ATOM 0 HD3 LYS A 38 -3.611 8.262 2.609 1.00 1.16 H new ATOM 0 HE2 LYS A 38 -4.867 9.223 0.838 1.00 1.28 H new ATOM 0 HE3 LYS A 38 -3.254 9.890 0.685 1.00 1.28 H new ATOM 0 HZ1 LYS A 38 -4.579 8.854 -1.342 1.00 1.56 H new ATOM 0 HZ2 LYS A 38 -2.884 8.820 -1.248 1.00 1.56 H new ATOM 0 HZ3 LYS A 38 -3.787 7.447 -0.818 1.00 1.56 H new ATOM 555 N CYS A 39 -4.158 4.694 1.363 1.00 0.28 N ATOM 556 CA CYS A 39 -5.390 4.106 0.874 1.00 0.29 C ATOM 557 C CYS A 39 -6.210 5.120 0.084 1.00 0.40 C ATOM 558 O CYS A 39 -6.142 6.326 0.336 1.00 0.59 O ATOM 559 CB CYS A 39 -6.206 3.557 2.043 1.00 0.39 C ATOM 560 SG CYS A 39 -5.335 2.301 3.040 1.00 0.54 S ATOM 0 H CYS A 39 -4.212 5.039 2.321 1.00 0.28 H new ATOM 0 HA CYS A 39 -5.134 3.287 0.201 1.00 0.29 H new ATOM 0 HB2 CYS A 39 -6.492 4.385 2.692 1.00 0.39 H new ATOM 0 HB3 CYS A 39 -7.127 3.122 1.656 1.00 0.39 H new ATOM 565 N TYR A 40 -6.966 4.619 -0.879 1.00 0.39 N ATOM 566 CA TYR A 40 -7.828 5.447 -1.704 1.00 0.55 C ATOM 567 C TYR A 40 -9.171 4.757 -1.901 1.00 0.98 C ATOM 568 O TYR A 40 -10.186 5.462 -2.075 1.00 1.72 O ATOM 569 CB TYR A 40 -7.170 5.750 -3.060 1.00 0.63 C ATOM 570 CG TYR A 40 -6.646 4.534 -3.797 1.00 0.60 C ATOM 571 CD1 TYR A 40 -5.289 4.247 -3.806 1.00 0.68 C ATOM 572 CD2 TYR A 40 -7.500 3.681 -4.480 1.00 0.75 C ATOM 573 CE1 TYR A 40 -4.796 3.144 -4.476 1.00 0.74 C ATOM 574 CE2 TYR A 40 -7.018 2.573 -5.151 1.00 0.84 C ATOM 575 CZ TYR A 40 -5.665 2.308 -5.145 1.00 0.77 C ATOM 576 OH TYR A 40 -5.180 1.203 -5.808 1.00 0.92 O ATOM 577 OXT TYR A 40 -9.207 3.509 -1.850 1.00 1.48 O ATOM 0 H TYR A 40 -6.999 3.626 -1.110 1.00 0.39 H new ATOM 0 HA TYR A 40 -7.988 6.397 -1.194 1.00 0.55 H new ATOM 0 HB2 TYR A 40 -7.896 6.258 -3.695 1.00 0.63 H new ATOM 0 HB3 TYR A 40 -6.345 6.445 -2.901 1.00 0.63 H new ATOM 0 HD1 TYR A 40 -4.606 4.897 -3.280 1.00 0.68 H new ATOM 0 HD2 TYR A 40 -8.560 3.886 -4.488 1.00 0.75 H new ATOM 0 HE1 TYR A 40 -3.736 2.938 -4.476 1.00 0.74 H new ATOM 0 HE2 TYR A 40 -7.697 1.919 -5.677 1.00 0.84 H new ATOM 0 HH TYR A 40 -5.923 0.720 -6.226 1.00 0.92 H new