USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 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 Single : A 2 SER OG : rot -171:sc= 1.44 USER MOD Single : A 6 ASN : amide:sc= -0.691 K(o=-0.69,f=-0.051) USER MOD Single : A 7 THR OG1 : rot 180:sc= -1.08 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot -140:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -2.53! C(o=-2.5!,f=-3.7!) USER MOD Single : A 15 THR OG1 : rot 73:sc= 0.529 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.191 K(o=-0.19,f=-1.9!) USER MOD Single : A 28 SER OG : rot -38:sc= 0.196 USER MOD Single : A 30 SER OG : rot 89:sc= 0.00334 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.328 USER MOD Single : A 42 SER OG : rot 20:sc= 0.916 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -116:sc= 0.661 (180deg=-0.915) USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 2 1.901 1.940 2.956 1.00 0.00 N ATOM 26 CA SER A 2 2.200 0.561 2.631 1.00 0.00 C ATOM 27 C SER A 2 3.526 0.459 1.877 1.00 0.00 C ATOM 28 O SER A 2 4.030 1.451 1.353 1.00 0.00 O ATOM 29 CB SER A 2 1.078 -0.015 1.789 1.00 0.00 C ATOM 30 OG SER A 2 0.798 0.749 0.648 1.00 0.00 O ATOM 0 HA SER A 2 2.289 -0.007 3.557 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.343 -1.027 1.485 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.177 -0.091 2.398 1.00 0.00 H new ATOM 0 HG SER A 2 -0.021 0.416 0.224 1.00 0.00 H new ATOM 36 N CYS A 3 4.085 -0.666 1.832 1.00 0.00 N ATOM 37 CA CYS A 3 5.352 -0.883 1.152 1.00 0.00 C ATOM 38 C CYS A 3 5.128 -1.440 -0.176 1.00 0.00 C ATOM 39 O CYS A 3 4.976 -2.645 -0.359 1.00 0.00 O ATOM 40 CB CYS A 3 6.225 -1.849 1.963 1.00 0.00 C ATOM 41 SG CYS A 3 7.814 -1.148 2.507 1.00 0.00 S ATOM 0 H CYS A 3 3.697 -1.505 2.264 1.00 0.00 H new ATOM 0 HA CYS A 3 5.859 0.077 1.057 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.666 -2.176 2.840 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.420 -2.736 1.361 1.00 0.00 H new ATOM 46 N CYS A 4 5.110 -0.540 -1.159 1.00 0.00 N ATOM 47 CA CYS A 4 4.905 -0.941 -2.548 1.00 0.00 C ATOM 48 C CYS A 4 6.166 -0.680 -3.372 1.00 0.00 C ATOM 49 O CYS A 4 6.877 0.215 -3.144 1.00 0.00 O ATOM 50 CB CYS A 4 3.720 -0.208 -3.149 1.00 0.00 C ATOM 51 SG CYS A 4 2.495 -1.266 -3.966 1.00 0.00 S ATOM 0 H CYS A 4 5.234 0.463 -1.020 1.00 0.00 H new ATOM 0 HA CYS A 4 4.693 -2.010 -2.567 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.222 0.355 -2.359 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.091 0.518 -3.873 1.00 0.00 H new ATOM 56 N PRO A 5 6.470 -1.561 -4.342 1.00 0.00 N ATOM 57 CA PRO A 5 7.656 -1.421 -5.196 1.00 0.00 C ATOM 58 C PRO A 5 7.630 -0.191 -6.053 1.00 0.00 C ATOM 59 O PRO A 5 8.680 0.316 -6.377 1.00 0.00 O ATOM 60 CB PRO A 5 7.616 -2.671 -6.082 1.00 0.00 C ATOM 61 CG PRO A 5 6.199 -3.133 -6.043 1.00 0.00 C ATOM 62 CD PRO A 5 5.689 -2.767 -4.677 1.00 0.00 C ATOM 0 HA PRO A 5 8.559 -1.325 -4.593 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.927 -2.441 -7.101 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.291 -3.440 -5.708 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.609 -2.652 -6.823 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.133 -4.208 -6.210 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.618 -2.564 -4.687 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.855 -3.568 -3.957 1.00 0.00 H new ATOM 70 N ASN A 6 6.435 0.203 -6.429 1.00 0.00 N ATOM 71 CA ASN A 6 6.297 1.396 -7.253 1.00 0.00 C ATOM 72 C ASN A 6 5.173 2.285 -6.741 1.00 0.00 C ATOM 73 O ASN A 6 4.113 1.798 -6.348 1.00 0.00 O ATOM 74 CB ASN A 6 6.054 1.022 -8.718 1.00 0.00 C ATOM 75 CG ASN A 6 5.322 -0.219 -8.877 1.00 0.00 C ATOM 76 OD1 ASN A 6 5.664 -1.026 -9.741 1.00 0.00 O ATOM 77 ND2 ASN A 6 4.318 -0.452 -8.041 1.00 0.00 N ATOM 0 H ASN A 6 5.562 -0.266 -6.189 1.00 0.00 H new ATOM 0 HA ASN A 6 7.231 1.954 -7.190 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.503 1.826 -9.205 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.013 0.938 -9.229 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.797 -1.327 -8.100 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.067 0.244 -7.339 1.00 0.00 H new ATOM 84 N THR A 7 5.409 3.597 -6.756 1.00 0.00 N ATOM 85 CA THR A 7 4.413 4.559 -6.298 1.00 0.00 C ATOM 86 C THR A 7 3.061 4.306 -6.953 1.00 0.00 C ATOM 87 O THR A 7 2.017 4.683 -6.417 1.00 0.00 O ATOM 88 CB THR A 7 4.878 5.986 -6.600 1.00 0.00 C ATOM 89 OG1 THR A 7 6.139 6.239 -6.013 1.00 0.00 O ATOM 90 CG2 THR A 7 3.918 7.049 -6.101 1.00 0.00 C ATOM 0 H THR A 7 6.281 4.015 -7.080 1.00 0.00 H new ATOM 0 HA THR A 7 4.299 4.437 -5.221 1.00 0.00 H new ATOM 0 HB THR A 7 4.930 6.046 -7.687 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.418 7.155 -6.220 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.308 8.036 -6.348 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.946 6.914 -6.576 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.809 6.962 -5.020 1.00 0.00 H new ATOM 98 N THR A 8 3.086 3.662 -8.117 1.00 0.00 N ATOM 99 CA THR A 8 1.857 3.345 -8.839 1.00 0.00 C ATOM 100 C THR A 8 0.957 2.466 -7.996 1.00 0.00 C ATOM 101 O THR A 8 -0.173 2.710 -7.899 1.00 0.00 O ATOM 102 CB THR A 8 2.191 2.644 -10.162 1.00 0.00 C ATOM 103 OG1 THR A 8 3.117 3.405 -10.915 1.00 0.00 O ATOM 104 CG2 THR A 8 0.977 2.410 -11.029 1.00 0.00 C ATOM 0 H THR A 8 3.940 3.350 -8.579 1.00 0.00 H new ATOM 0 HA THR A 8 1.330 4.275 -9.053 1.00 0.00 H new ATOM 0 HB THR A 8 2.613 1.679 -9.882 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.318 2.939 -11.754 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.278 1.911 -11.950 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.263 1.784 -10.494 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.512 3.366 -11.270 1.00 0.00 H new ATOM 112 N GLY A 9 1.546 1.456 -7.371 1.00 0.00 N ATOM 113 CA GLY A 9 0.769 0.560 -6.531 1.00 0.00 C ATOM 114 C GLY A 9 0.084 1.307 -5.412 1.00 0.00 C ATOM 115 O GLY A 9 -0.994 1.039 -5.090 1.00 0.00 O ATOM 0 H GLY A 9 2.541 1.240 -7.428 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.023 0.046 -7.137 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.422 -0.206 -6.113 1.00 0.00 H new ATOM 119 N ARG A 10 0.790 2.264 -4.825 1.00 0.00 N ATOM 120 CA ARG A 10 0.228 3.069 -3.750 1.00 0.00 C ATOM 121 C ARG A 10 -0.921 3.810 -4.241 1.00 0.00 C ATOM 122 O ARG A 10 -1.802 4.171 -3.455 1.00 0.00 O ATOM 123 CB ARG A 10 1.268 4.052 -3.207 1.00 0.00 C ATOM 124 CG ARG A 10 1.490 3.924 -1.708 1.00 0.00 C ATOM 125 CD ARG A 10 1.360 5.265 -1.017 1.00 0.00 C ATOM 126 NE ARG A 10 2.160 6.291 -1.665 1.00 0.00 N ATOM 127 CZ ARG A 10 2.336 7.519 -1.180 1.00 0.00 C ATOM 128 NH1 ARG A 10 1.771 7.875 -0.044 1.00 0.00 N ATOM 129 NH2 ARG A 10 3.083 8.390 -1.846 1.00 0.00 N ATOM 0 H ARG A 10 1.750 2.501 -5.074 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.078 2.401 -2.945 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.215 3.891 -3.723 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.950 5.069 -3.435 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.766 3.225 -1.289 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.480 3.509 -1.519 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.314 5.570 -1.012 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.669 5.168 0.024 1.00 0.00 H new ATOM 0 HE ARG A 10 2.615 6.056 -2.547 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.195 7.209 0.470 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.910 8.817 0.322 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.520 8.118 -2.727 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.220 9.331 -1.478 1.00 0.00 H new ATOM 143 N ASN A 11 -0.989 4.017 -5.553 1.00 0.00 N ATOM 144 CA ASN A 11 -2.122 4.694 -6.153 1.00 0.00 C ATOM 145 C ASN A 11 -3.363 3.825 -6.016 1.00 0.00 C ATOM 146 O ASN A 11 -4.418 4.292 -5.581 1.00 0.00 O ATOM 147 CB ASN A 11 -1.856 4.995 -7.634 1.00 0.00 C ATOM 148 CG ASN A 11 -2.323 6.380 -8.033 1.00 0.00 C ATOM 149 OD1 ASN A 11 -3.516 6.632 -8.165 1.00 0.00 O ATOM 150 ND2 ASN A 11 -1.375 7.287 -8.235 1.00 0.00 N ATOM 0 H ASN A 11 -0.271 3.724 -6.216 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.278 5.640 -5.635 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.789 4.902 -7.835 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.362 4.252 -8.250 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.628 8.236 -8.511 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.394 7.035 -8.114 1.00 0.00 H new ATOM 157 N ILE A 12 -3.214 2.550 -6.360 1.00 0.00 N ATOM 158 CA ILE A 12 -4.302 1.601 -6.239 1.00 0.00 C ATOM 159 C ILE A 12 -4.724 1.474 -4.785 1.00 0.00 C ATOM 160 O ILE A 12 -5.915 1.549 -4.460 1.00 0.00 O ATOM 161 CB ILE A 12 -3.887 0.256 -6.767 1.00 0.00 C ATOM 162 CG1 ILE A 12 -3.337 0.358 -8.193 1.00 0.00 C ATOM 163 CG2 ILE A 12 -5.068 -0.665 -6.721 1.00 0.00 C ATOM 164 CD1 ILE A 12 -2.195 -0.537 -8.473 1.00 0.00 C ATOM 0 H ILE A 12 -2.347 2.155 -6.725 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.145 1.965 -6.827 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.085 -0.138 -6.143 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -4.139 0.134 -8.896 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.030 1.387 -8.378 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.780 -1.645 -7.102 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.413 -0.763 -5.692 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.871 -0.258 -7.336 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.869 -0.400 -9.504 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.373 -0.300 -7.798 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.499 -1.573 -8.324 1.00 0.00 H new ATOM 176 N TYR A 13 -3.737 1.314 -3.909 1.00 0.00 N ATOM 177 CA TYR A 13 -3.990 1.211 -2.478 1.00 0.00 C ATOM 178 C TYR A 13 -4.847 2.381 -2.031 1.00 0.00 C ATOM 179 O TYR A 13 -5.794 2.226 -1.263 1.00 0.00 O ATOM 180 CB TYR A 13 -2.668 1.229 -1.712 1.00 0.00 C ATOM 181 CG TYR A 13 -2.677 0.366 -0.465 1.00 0.00 C ATOM 182 CD1 TYR A 13 -3.589 0.602 0.472 1.00 0.00 C ATOM 183 CD2 TYR A 13 -1.772 -0.590 -0.307 1.00 0.00 C ATOM 184 CE1 TYR A 13 -3.594 -0.114 1.616 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.772 -1.370 0.746 1.00 0.00 C ATOM 186 CZ TYR A 13 -2.688 -1.118 1.752 1.00 0.00 C ATOM 187 OH TYR A 13 -2.693 -1.895 2.885 1.00 0.00 O ATOM 0 H TYR A 13 -2.752 1.253 -4.167 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.510 0.275 -2.274 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.870 0.890 -2.373 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.434 2.256 -1.431 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.331 1.371 0.317 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.016 -0.729 -1.065 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.300 0.105 2.403 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.074 -2.190 0.827 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.770 -2.077 3.161 1.00 0.00 H new ATOM 197 N ASN A 14 -4.488 3.556 -2.520 1.00 0.00 N ATOM 198 CA ASN A 14 -5.207 4.782 -2.187 1.00 0.00 C ATOM 199 C ASN A 14 -6.619 4.754 -2.765 1.00 0.00 C ATOM 200 O ASN A 14 -7.592 4.999 -2.051 1.00 0.00 O ATOM 201 CB ASN A 14 -4.445 5.999 -2.700 1.00 0.00 C ATOM 202 CG ASN A 14 -3.915 6.869 -1.573 1.00 0.00 C ATOM 203 OD1 ASN A 14 -4.650 7.663 -0.986 1.00 0.00 O ATOM 204 ND2 ASN A 14 -2.632 6.722 -1.271 1.00 0.00 N ATOM 0 H ASN A 14 -3.699 3.691 -3.153 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.284 4.851 -1.102 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -3.613 5.668 -3.321 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.101 6.593 -3.336 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.217 7.280 -0.525 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.061 6.051 -1.785 1.00 0.00 H new ATOM 211 N THR A 15 -6.731 4.464 -4.055 1.00 0.00 N ATOM 212 CA THR A 15 -8.039 4.406 -4.707 1.00 0.00 C ATOM 213 C THR A 15 -8.962 3.457 -3.953 1.00 0.00 C ATOM 214 O THR A 15 -10.180 3.650 -3.912 1.00 0.00 O ATOM 215 CB THR A 15 -7.894 3.959 -6.160 1.00 0.00 C ATOM 216 OG1 THR A 15 -6.644 4.360 -6.686 1.00 0.00 O ATOM 217 CG2 THR A 15 -8.974 4.501 -7.063 1.00 0.00 C ATOM 0 H THR A 15 -5.941 4.266 -4.669 1.00 0.00 H new ATOM 0 HA THR A 15 -8.476 5.404 -4.695 1.00 0.00 H new ATOM 0 HB THR A 15 -7.979 2.873 -6.138 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.933 3.810 -6.295 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.811 4.145 -8.080 1.00 0.00 H new ATOM 0 HG22 THR A 15 -9.948 4.160 -6.711 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.945 5.591 -7.051 1.00 0.00 H new ATOM 225 N CYS A 16 -8.363 2.438 -3.351 1.00 0.00 N ATOM 226 CA CYS A 16 -9.106 1.456 -2.584 1.00 0.00 C ATOM 227 C CYS A 16 -9.460 2.005 -1.212 1.00 0.00 C ATOM 228 O CYS A 16 -10.634 2.127 -0.858 1.00 0.00 O ATOM 229 CB CYS A 16 -8.281 0.197 -2.467 1.00 0.00 C ATOM 230 SG CYS A 16 -8.415 -0.641 -0.873 1.00 0.00 S ATOM 0 H CYS A 16 -7.357 2.272 -3.382 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.040 1.225 -3.095 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.583 -0.495 -3.253 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.235 0.445 -2.646 1.00 0.00 H new ATOM 235 N ARG A 17 -8.437 2.339 -0.439 1.00 0.00 N ATOM 236 CA ARG A 17 -8.634 2.891 0.823 1.00 0.00 C ATOM 237 C ARG A 17 -9.629 4.041 0.811 1.00 0.00 C ATOM 238 O ARG A 17 -10.596 4.056 1.572 1.00 0.00 O ATOM 239 CB ARG A 17 -7.301 3.364 1.389 1.00 0.00 C ATOM 240 CG ARG A 17 -6.738 2.448 2.465 1.00 0.00 C ATOM 241 CD ARG A 17 -6.847 3.073 3.846 1.00 0.00 C ATOM 242 NE ARG A 17 -8.220 3.451 4.165 1.00 0.00 N ATOM 243 CZ ARG A 17 -8.582 4.048 5.303 1.00 0.00 C ATOM 244 NH1 ARG A 17 -7.670 4.331 6.226 1.00 0.00 N ATOM 245 NH2 ARG A 17 -9.853 4.362 5.513 1.00 0.00 N ATOM 0 H ARG A 17 -7.459 2.221 -0.702 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.056 2.110 1.456 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.578 3.444 0.577 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.426 4.364 1.804 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.273 1.498 2.452 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.693 2.228 2.246 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.481 2.369 4.593 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.207 3.954 3.898 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.946 3.247 3.478 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.691 4.092 6.066 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.948 4.787 7.095 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.555 4.147 4.805 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.129 4.818 6.383 1.00 0.00 H new ATOM 259 N PHE A 18 -9.393 4.999 0.000 1.00 0.00 N ATOM 260 CA PHE A 18 -10.268 6.147 -0.123 1.00 0.00 C ATOM 261 C PHE A 18 -11.562 5.736 -0.808 1.00 0.00 C ATOM 262 O PHE A 18 -12.564 6.446 -0.734 1.00 0.00 O ATOM 263 CB PHE A 18 -9.580 7.257 -0.914 1.00 0.00 C ATOM 264 CG PHE A 18 -8.490 7.947 -0.145 1.00 0.00 C ATOM 265 CD1 PHE A 18 -7.428 7.228 0.329 1.00 0.00 C ATOM 266 CD2 PHE A 18 -8.533 9.317 0.016 1.00 0.00 C ATOM 267 CE1 PHE A 18 -6.428 7.862 0.999 1.00 0.00 C ATOM 268 CE2 PHE A 18 -7.532 9.960 0.707 1.00 0.00 C ATOM 269 CZ PHE A 18 -6.481 9.231 1.195 1.00 0.00 C ATOM 0 H PHE A 18 -8.580 5.029 -0.616 1.00 0.00 H new ATOM 0 HA PHE A 18 -10.498 6.525 0.873 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.160 6.836 -1.827 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -10.325 7.994 -1.216 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.383 6.160 0.172 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -9.352 9.884 -0.400 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.591 7.296 1.379 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.575 11.028 0.863 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.689 9.727 1.736 1.00 0.00 H new ATOM 279 N GLY A 19 -11.530 4.581 -1.469 1.00 0.00 N ATOM 280 CA GLY A 19 -12.710 4.094 -2.146 1.00 0.00 C ATOM 281 C GLY A 19 -13.652 3.385 -1.198 1.00 0.00 C ATOM 282 O GLY A 19 -14.848 3.267 -1.479 1.00 0.00 O ATOM 0 H GLY A 19 -10.710 3.979 -1.545 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.229 4.929 -2.617 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.416 3.411 -2.943 1.00 0.00 H new ATOM 286 N GLY A 20 -13.115 2.908 -0.086 1.00 0.00 N ATOM 287 CA GLY A 20 -13.924 2.212 0.815 1.00 0.00 C ATOM 288 C GLY A 20 -13.585 0.745 0.898 1.00 0.00 C ATOM 289 O GLY A 20 -14.484 -0.040 0.981 1.00 0.00 O ATOM 0 H GLY A 20 -12.136 3.004 0.183 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.825 2.659 1.804 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -14.967 2.322 0.519 1.00 0.00 H new ATOM 293 N GLY A 21 -12.292 0.439 0.878 1.00 0.00 N ATOM 294 CA GLY A 21 -11.881 -0.881 0.961 1.00 0.00 C ATOM 295 C GLY A 21 -11.391 -1.271 2.341 1.00 0.00 C ATOM 296 O GLY A 21 -11.871 -0.766 3.347 1.00 0.00 O ATOM 0 H GLY A 21 -11.537 1.121 0.803 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -12.710 -1.531 0.680 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -11.083 -1.052 0.238 1.00 0.00 H new ATOM 300 N SER A 22 -10.424 -2.177 2.371 1.00 0.00 N ATOM 301 CA SER A 22 -9.849 -2.656 3.619 1.00 0.00 C ATOM 302 C SER A 22 -8.320 -2.649 3.532 1.00 0.00 C ATOM 303 O SER A 22 -7.748 -1.791 2.867 1.00 0.00 O ATOM 304 CB SER A 22 -10.373 -4.062 3.935 1.00 0.00 C ATOM 305 OG SER A 22 -10.531 -4.254 5.328 1.00 0.00 O ATOM 0 H SER A 22 -10.018 -2.599 1.536 1.00 0.00 H new ATOM 0 HA SER A 22 -10.148 -1.990 4.428 1.00 0.00 H new ATOM 0 HB2 SER A 22 -11.329 -4.217 3.434 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.682 -4.807 3.540 1.00 0.00 H new ATOM 0 HG SER A 22 -10.868 -5.159 5.497 1.00 0.00 H new ATOM 311 N ARG A 23 -7.673 -3.603 4.196 1.00 0.00 N ATOM 312 CA ARG A 23 -6.223 -3.688 4.175 1.00 0.00 C ATOM 313 C ARG A 23 -5.765 -4.827 3.284 1.00 0.00 C ATOM 314 O ARG A 23 -4.960 -4.629 2.374 1.00 0.00 O ATOM 315 CB ARG A 23 -5.675 -3.864 5.592 1.00 0.00 C ATOM 316 CG ARG A 23 -5.838 -2.634 6.467 1.00 0.00 C ATOM 317 CD ARG A 23 -5.328 -1.386 5.770 1.00 0.00 C ATOM 318 NE ARG A 23 -6.370 -0.751 4.959 1.00 0.00 N ATOM 319 CZ ARG A 23 -7.345 -0.026 5.460 1.00 0.00 C ATOM 320 NH1 ARG A 23 -7.407 0.148 6.764 1.00 0.00 N ATOM 321 NH2 ARG A 23 -8.258 0.450 4.661 1.00 0.00 N ATOM 0 H ARG A 23 -8.132 -4.324 4.753 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.833 -2.756 3.767 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.181 -4.705 6.066 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.617 -4.120 5.534 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.890 -2.505 6.724 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.297 -2.777 7.402 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.964 -0.677 6.514 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.481 -1.645 5.135 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.337 -0.879 3.948 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.705 -0.277 7.369 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.157 0.708 7.169 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.210 0.258 3.660 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.020 1.014 5.036 1.00 0.00 H new ATOM 335 N GLN A 24 -6.290 -6.013 3.543 1.00 0.00 N ATOM 336 CA GLN A 24 -5.935 -7.179 2.742 1.00 0.00 C ATOM 337 C GLN A 24 -6.417 -6.981 1.314 1.00 0.00 C ATOM 338 O GLN A 24 -5.695 -7.261 0.357 1.00 0.00 O ATOM 339 CB GLN A 24 -6.541 -8.451 3.342 1.00 0.00 C ATOM 340 CG GLN A 24 -5.514 -9.367 3.983 1.00 0.00 C ATOM 341 CD GLN A 24 -5.897 -10.831 3.880 1.00 0.00 C ATOM 342 OE1 GLN A 24 -6.970 -11.170 3.392 1.00 0.00 O ATOM 343 NE2 GLN A 24 -5.004 -11.706 4.342 1.00 0.00 N ATOM 0 H GLN A 24 -6.957 -6.196 4.293 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.851 -7.291 2.740 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.284 -8.172 4.089 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.066 -8.998 2.559 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.546 -9.213 3.505 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.397 -9.098 5.033 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.125 -11.376 4.739 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.200 -12.706 4.298 1.00 0.00 H new ATOM 352 N VAL A 25 -7.640 -6.478 1.180 1.00 0.00 N ATOM 353 CA VAL A 25 -8.210 -6.224 -0.058 1.00 0.00 C ATOM 354 C VAL A 25 -7.407 -5.167 -0.767 1.00 0.00 C ATOM 355 O VAL A 25 -7.096 -5.296 -1.947 1.00 0.00 O ATOM 356 CB VAL A 25 -9.680 -5.766 0.004 1.00 0.00 C ATOM 357 CG1 VAL A 25 -10.312 -5.707 -1.330 1.00 0.00 C ATOM 358 CG2 VAL A 25 -10.466 -6.689 0.891 1.00 0.00 C ATOM 0 H VAL A 25 -8.242 -6.245 1.969 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.199 -7.173 -0.595 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.683 -4.756 0.413 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -11.346 -5.379 -1.228 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.768 -5.003 -1.959 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.288 -6.696 -1.788 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.504 -6.359 0.930 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.422 -7.702 0.492 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -10.043 -6.676 1.895 1.00 0.00 H new ATOM 368 N CYS A 26 -7.033 -4.121 -0.037 1.00 0.00 N ATOM 369 CA CYS A 26 -6.230 -3.047 -0.584 1.00 0.00 C ATOM 370 C CYS A 26 -4.880 -3.602 -1.011 1.00 0.00 C ATOM 371 O CYS A 26 -4.378 -3.280 -2.086 1.00 0.00 O ATOM 372 CB CYS A 26 -6.018 -1.954 0.383 1.00 0.00 C ATOM 373 SG CYS A 26 -6.606 -0.308 -0.025 1.00 0.00 S ATOM 0 H CYS A 26 -7.280 -3.999 0.945 1.00 0.00 H new ATOM 0 HA CYS A 26 -6.770 -2.634 -1.436 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.488 -2.249 1.321 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.947 -1.884 0.571 1.00 0.00 H new ATOM 378 N ALA A 27 -4.317 -4.456 -0.176 1.00 0.00 N ATOM 379 CA ALA A 27 -3.021 -5.072 -0.451 1.00 0.00 C ATOM 380 C ALA A 27 -3.087 -5.889 -1.728 1.00 0.00 C ATOM 381 O ALA A 27 -2.179 -5.831 -2.558 1.00 0.00 O ATOM 382 CB ALA A 27 -2.574 -5.937 0.633 1.00 0.00 C ATOM 0 H ALA A 27 -4.737 -4.744 0.708 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.305 -4.257 -0.555 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.606 -6.369 0.378 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.481 -5.354 1.549 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.300 -6.736 0.784 1.00 0.00 H new ATOM 388 N SER A 28 -4.168 -6.631 -1.895 1.00 0.00 N ATOM 389 CA SER A 28 -4.352 -7.444 -3.080 1.00 0.00 C ATOM 390 C SER A 28 -4.795 -6.581 -4.263 1.00 0.00 C ATOM 391 O SER A 28 -4.885 -7.057 -5.389 1.00 0.00 O ATOM 392 CB SER A 28 -5.393 -8.540 -2.817 1.00 0.00 C ATOM 393 OG SER A 28 -5.367 -9.519 -3.846 1.00 0.00 O ATOM 0 H SER A 28 -4.932 -6.686 -1.222 1.00 0.00 H new ATOM 0 HA SER A 28 -3.398 -7.910 -3.325 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.195 -9.012 -1.855 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.387 -8.097 -2.756 1.00 0.00 H new ATOM 0 HG SER A 28 -5.221 -9.081 -4.710 1.00 0.00 H new ATOM 399 N LEU A 29 -5.061 -5.301 -3.999 1.00 0.00 N ATOM 400 CA LEU A 29 -5.478 -4.379 -5.031 1.00 0.00 C ATOM 401 C LEU A 29 -4.284 -3.615 -5.591 1.00 0.00 C ATOM 402 O LEU A 29 -4.247 -3.274 -6.769 1.00 0.00 O ATOM 403 CB LEU A 29 -6.523 -3.402 -4.487 1.00 0.00 C ATOM 404 CG LEU A 29 -7.938 -3.575 -5.045 1.00 0.00 C ATOM 405 CD1 LEU A 29 -8.818 -4.316 -4.060 1.00 0.00 C ATOM 406 CD2 LEU A 29 -8.542 -2.221 -5.388 1.00 0.00 C ATOM 0 H LEU A 29 -4.991 -4.887 -3.069 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.926 -4.957 -5.839 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.563 -3.506 -3.403 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.190 -2.386 -4.697 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.876 -4.168 -5.957 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.819 -4.427 -4.478 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -8.395 -5.301 -3.864 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.875 -3.754 -3.128 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.548 -2.361 -5.783 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.588 -1.605 -4.490 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.924 -1.726 -6.137 1.00 0.00 H new ATOM 418 N SER A 30 -3.306 -3.358 -4.732 1.00 0.00 N ATOM 419 CA SER A 30 -2.105 -2.630 -5.137 1.00 0.00 C ATOM 420 C SER A 30 -0.885 -3.550 -5.161 1.00 0.00 C ATOM 421 O SER A 30 0.074 -3.211 -5.739 1.00 0.00 O ATOM 422 CB SER A 30 -1.855 -1.456 -4.201 1.00 0.00 C ATOM 423 OG SER A 30 -1.850 -1.873 -2.841 1.00 0.00 O ATOM 0 H SER A 30 -3.318 -3.641 -3.752 1.00 0.00 H new ATOM 0 HA SER A 30 -2.267 -2.251 -6.146 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.900 -0.991 -4.445 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.625 -0.699 -4.349 1.00 0.00 H new ATOM 0 HG SER A 30 -0.942 -2.138 -2.584 1.00 0.00 H new ATOM 429 N GLY A 31 -1.010 -4.717 -4.535 1.00 0.00 N ATOM 430 CA GLY A 31 0.031 -5.661 -4.503 1.00 0.00 C ATOM 431 C GLY A 31 1.146 -5.208 -3.608 1.00 0.00 C ATOM 432 O GLY A 31 2.280 -5.660 -3.754 1.00 0.00 O ATOM 0 H GLY A 31 -1.854 -5.008 -4.041 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.354 -6.619 -4.153 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.412 -5.820 -5.512 1.00 0.00 H new ATOM 436 N CYS A 32 0.839 -4.320 -2.662 1.00 0.00 N ATOM 437 CA CYS A 32 1.853 -3.817 -1.738 1.00 0.00 C ATOM 438 C CYS A 32 1.961 -4.706 -0.511 1.00 0.00 C ATOM 439 O CYS A 32 1.129 -5.589 -0.294 1.00 0.00 O ATOM 440 CB CYS A 32 1.518 -2.391 -1.312 1.00 0.00 C ATOM 441 SG CYS A 32 0.933 -1.312 -2.662 1.00 0.00 S ATOM 0 H CYS A 32 -0.095 -3.938 -2.517 1.00 0.00 H new ATOM 0 HA CYS A 32 2.812 -3.823 -2.256 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.753 -2.428 -0.537 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.404 -1.942 -0.864 1.00 0.00 H new ATOM 446 N LYS A 33 2.994 -4.457 0.203 1.00 0.00 N ATOM 447 CA LYS A 33 3.223 -5.223 1.419 1.00 0.00 C ATOM 448 C LYS A 33 2.771 -4.438 2.643 1.00 0.00 C ATOM 449 O LYS A 33 3.143 -3.280 2.819 1.00 0.00 O ATOM 450 CB LYS A 33 4.694 -5.588 1.545 1.00 0.00 C ATOM 451 CG LYS A 33 5.015 -6.410 2.785 1.00 0.00 C ATOM 452 CD LYS A 33 6.340 -5.985 3.404 1.00 0.00 C ATOM 453 CE LYS A 33 6.322 -4.529 3.833 1.00 0.00 C ATOM 454 NZ LYS A 33 6.890 -4.341 5.196 1.00 0.00 N ATOM 0 H LYS A 33 3.696 -3.748 -0.008 1.00 0.00 H new ATOM 0 HA LYS A 33 2.636 -6.140 1.361 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.998 -6.147 0.660 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.286 -4.673 1.563 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.216 -6.295 3.517 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.057 -7.467 2.522 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.557 -6.615 4.267 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.144 -6.142 2.685 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.890 -3.934 3.118 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.297 -4.158 3.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.858 -3.333 5.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.333 -4.888 5.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.876 -4.671 5.210 1.00 0.00 H new ATOM 468 N ILE A 34 1.958 -5.077 3.482 1.00 0.00 N ATOM 469 CA ILE A 34 1.458 -4.437 4.691 1.00 0.00 C ATOM 470 C ILE A 34 2.601 -3.966 5.583 1.00 0.00 C ATOM 471 O ILE A 34 3.381 -4.767 6.092 1.00 0.00 O ATOM 472 CB ILE A 34 0.548 -5.385 5.500 1.00 0.00 C ATOM 473 CG1 ILE A 34 -0.467 -5.966 4.601 1.00 0.00 C ATOM 474 CG2 ILE A 34 -0.010 -4.660 6.683 1.00 0.00 C ATOM 475 CD1 ILE A 34 -1.284 -4.907 3.883 1.00 0.00 C ATOM 0 H ILE A 34 1.634 -6.034 3.345 1.00 0.00 H new ATOM 0 HA ILE A 34 0.875 -3.575 4.368 1.00 0.00 H new ATOM 0 HB ILE A 34 1.110 -6.225 5.908 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.026 -6.601 3.865 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.135 -6.606 5.178 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.652 -5.332 7.252 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.807 -4.315 7.317 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.592 -3.803 6.343 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.016 -5.389 3.235 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.801 -4.288 4.616 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.623 -4.283 3.282 1.00 0.00 H new ATOM 487 N ILE A 35 2.694 -2.650 5.765 1.00 0.00 N ATOM 488 CA ILE A 35 3.745 -2.058 6.588 1.00 0.00 C ATOM 489 C ILE A 35 3.716 -2.627 8.001 1.00 0.00 C ATOM 490 O ILE A 35 2.723 -2.498 8.718 1.00 0.00 O ATOM 491 CB ILE A 35 3.613 -0.554 6.644 1.00 0.00 C ATOM 492 CG1 ILE A 35 4.843 0.026 7.305 1.00 0.00 C ATOM 493 CG2 ILE A 35 2.343 -0.172 7.389 1.00 0.00 C ATOM 494 CD1 ILE A 35 5.884 0.491 6.315 1.00 0.00 C ATOM 0 H ILE A 35 2.052 -1.973 5.352 1.00 0.00 H new ATOM 0 HA ILE A 35 4.699 -2.308 6.125 1.00 0.00 H new ATOM 0 HB ILE A 35 3.538 -0.145 5.636 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.548 0.866 7.934 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.284 -0.725 7.961 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.255 0.914 7.425 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.479 -0.589 6.872 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.384 -0.567 8.404 1.00 0.00 H new ATOM 0 HD11 ILE A 35 6.741 0.897 6.852 1.00 0.00 H new ATOM 0 HD12 ILE A 35 6.205 -0.351 5.702 1.00 0.00 H new ATOM 0 HD13 ILE A 35 5.458 1.264 5.675 1.00 0.00 H new ATOM 506 N SER A 36 4.813 -3.267 8.405 1.00 0.00 N ATOM 507 CA SER A 36 4.914 -3.858 9.735 1.00 0.00 C ATOM 508 C SER A 36 5.654 -2.928 10.693 1.00 0.00 C ATOM 509 O SER A 36 6.360 -3.383 11.594 1.00 0.00 O ATOM 510 CB SER A 36 5.630 -5.206 9.666 1.00 0.00 C ATOM 511 OG SER A 36 4.719 -6.256 9.387 1.00 0.00 O ATOM 0 H SER A 36 5.645 -3.388 7.827 1.00 0.00 H new ATOM 0 HA SER A 36 3.902 -4.009 10.112 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.399 -5.173 8.894 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.136 -5.401 10.612 1.00 0.00 H new ATOM 0 HG SER A 36 5.203 -7.107 9.347 1.00 0.00 H new ATOM 517 N ALA A 37 5.478 -1.625 10.495 1.00 0.00 N ATOM 518 CA ALA A 37 6.123 -0.665 11.337 1.00 0.00 C ATOM 519 C ALA A 37 5.722 0.695 10.913 1.00 0.00 C ATOM 520 O ALA A 37 4.821 0.875 10.093 1.00 0.00 O ATOM 521 CB ALA A 37 7.634 -0.827 11.289 1.00 0.00 C ATOM 0 H ALA A 37 4.895 -1.227 9.759 1.00 0.00 H new ATOM 0 HA ALA A 37 5.813 -0.826 12.370 1.00 0.00 H new ATOM 0 HB1 ALA A 37 8.100 -0.085 11.938 1.00 0.00 H new ATOM 0 HB2 ALA A 37 7.904 -1.827 11.629 1.00 0.00 H new ATOM 0 HB3 ALA A 37 7.983 -0.685 10.266 1.00 0.00 H new ATOM 527 N SER A 38 6.394 1.701 11.475 1.00 0.00 N ATOM 528 CA SER A 38 6.104 3.084 11.147 1.00 0.00 C ATOM 529 C SER A 38 6.937 3.566 9.960 1.00 0.00 C ATOM 530 O SER A 38 6.934 4.747 9.629 1.00 0.00 O ATOM 531 CB SER A 38 6.350 3.983 12.361 1.00 0.00 C ATOM 532 OG SER A 38 5.318 3.833 13.325 1.00 0.00 O ATOM 0 H SER A 38 7.141 1.577 12.158 1.00 0.00 H new ATOM 0 HA SER A 38 5.053 3.143 10.865 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.311 3.736 12.811 1.00 0.00 H new ATOM 0 HB3 SER A 38 6.405 5.024 12.042 1.00 0.00 H new ATOM 0 HG SER A 38 5.499 4.416 14.091 1.00 0.00 H new ATOM 538 N THR A 39 7.649 2.637 9.333 1.00 0.00 N ATOM 539 CA THR A 39 8.494 2.967 8.196 1.00 0.00 C ATOM 540 C THR A 39 8.663 1.749 7.282 1.00 0.00 C ATOM 541 O THR A 39 8.266 0.641 7.631 1.00 0.00 O ATOM 542 CB THR A 39 9.853 3.435 8.683 1.00 0.00 C ATOM 543 OG1 THR A 39 9.718 4.313 9.786 1.00 0.00 O ATOM 544 CG2 THR A 39 10.669 4.146 7.624 1.00 0.00 C ATOM 0 H THR A 39 7.657 1.651 9.594 1.00 0.00 H new ATOM 0 HA THR A 39 8.018 3.767 7.629 1.00 0.00 H new ATOM 0 HB THR A 39 10.380 2.524 8.965 1.00 0.00 H new ATOM 0 HG1 THR A 39 10.606 4.601 10.085 1.00 0.00 H new ATOM 0 HG21 THR A 39 11.627 4.451 8.046 1.00 0.00 H new ATOM 0 HG22 THR A 39 10.840 3.473 6.784 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.128 5.027 7.278 1.00 0.00 H new ATOM 552 N CYS A 40 9.259 1.976 6.117 1.00 0.00 N ATOM 553 CA CYS A 40 9.489 0.909 5.157 1.00 0.00 C ATOM 554 C CYS A 40 10.986 0.624 5.021 1.00 0.00 C ATOM 555 O CYS A 40 11.674 1.247 4.214 1.00 0.00 O ATOM 556 CB CYS A 40 8.896 1.290 3.801 1.00 0.00 C ATOM 557 SG CYS A 40 7.294 0.497 3.433 1.00 0.00 S ATOM 0 H CYS A 40 9.591 2.892 5.816 1.00 0.00 H new ATOM 0 HA CYS A 40 8.998 0.004 5.515 1.00 0.00 H new ATOM 0 HB2 CYS A 40 8.770 2.372 3.764 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.608 1.025 3.019 1.00 0.00 H new ATOM 562 N PRO A 41 11.509 -0.278 5.822 1.00 0.00 N ATOM 563 CA PRO A 41 12.936 -0.631 5.801 1.00 0.00 C ATOM 564 C PRO A 41 13.333 -1.407 4.575 1.00 0.00 C ATOM 565 O PRO A 41 12.910 -2.555 4.422 1.00 0.00 O ATOM 566 CB PRO A 41 13.104 -1.437 7.074 1.00 0.00 C ATOM 567 CG PRO A 41 11.770 -2.033 7.301 1.00 0.00 C ATOM 568 CD PRO A 41 10.765 -1.041 6.827 1.00 0.00 C ATOM 0 HA PRO A 41 13.583 0.245 5.759 1.00 0.00 H new ATOM 0 HB2 PRO A 41 13.870 -2.204 6.962 1.00 0.00 H new ATOM 0 HB3 PRO A 41 13.406 -0.805 7.909 1.00 0.00 H new ATOM 0 HG2 PRO A 41 11.670 -2.973 6.758 1.00 0.00 H new ATOM 0 HG3 PRO A 41 11.622 -2.257 8.357 1.00 0.00 H new ATOM 0 HD2 PRO A 41 9.888 -1.527 6.398 1.00 0.00 H new ATOM 0 HD3 PRO A 41 10.412 -0.404 7.638 1.00 0.00 H new ATOM 576 N SER A 42 14.150 -0.842 3.717 1.00 0.00 N ATOM 577 CA SER A 42 14.646 -1.454 2.499 1.00 0.00 C ATOM 578 C SER A 42 13.576 -2.290 1.771 1.00 0.00 C ATOM 579 O SER A 42 13.893 -3.093 0.899 1.00 0.00 O ATOM 580 CB SER A 42 15.852 -2.332 2.843 1.00 0.00 C ATOM 581 OG SER A 42 16.034 -3.364 1.890 1.00 0.00 O ATOM 0 H SER A 42 14.506 0.104 3.853 1.00 0.00 H new ATOM 0 HA SER A 42 14.933 -0.654 1.817 1.00 0.00 H new ATOM 0 HB2 SER A 42 16.750 -1.716 2.889 1.00 0.00 H new ATOM 0 HB3 SER A 42 15.714 -2.769 3.832 1.00 0.00 H new ATOM 0 HG SER A 42 15.572 -3.127 1.059 1.00 0.00 H new ATOM 587 N ASP A 43 12.304 -2.101 2.130 1.00 0.00 N ATOM 588 CA ASP A 43 11.222 -2.841 1.506 1.00 0.00 C ATOM 589 C ASP A 43 10.570 -2.015 0.401 1.00 0.00 C ATOM 590 O ASP A 43 9.352 -2.036 0.234 1.00 0.00 O ATOM 591 CB ASP A 43 10.174 -3.239 2.553 1.00 0.00 C ATOM 592 CG ASP A 43 10.548 -4.510 3.288 1.00 0.00 C ATOM 593 OD1 ASP A 43 11.235 -4.411 4.325 1.00 0.00 O ATOM 594 OD2 ASP A 43 10.155 -5.604 2.825 1.00 0.00 O ATOM 0 H ASP A 43 12.006 -1.442 2.849 1.00 0.00 H new ATOM 0 HA ASP A 43 11.639 -3.745 1.063 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.056 -2.428 3.272 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.209 -3.375 2.064 1.00 0.00 H new ATOM 599 N TYR A 44 11.399 -1.296 -0.286 1.00 0.00 N ATOM 600 CA TYR A 44 10.912 -0.485 -1.369 1.00 0.00 C ATOM 601 C TYR A 44 9.700 0.291 -0.942 1.00 0.00 C ATOM 602 O TYR A 44 8.555 -0.051 -1.199 1.00 0.00 O ATOM 603 CB TYR A 44 10.552 -1.306 -2.602 1.00 0.00 C ATOM 604 CG TYR A 44 10.002 -2.678 -2.270 1.00 0.00 C ATOM 605 CD1 TYR A 44 10.854 -3.754 -2.050 1.00 0.00 C ATOM 606 CD2 TYR A 44 8.631 -2.892 -2.181 1.00 0.00 C ATOM 607 CE1 TYR A 44 10.353 -5.005 -1.753 1.00 0.00 C ATOM 608 CE2 TYR A 44 8.123 -4.139 -1.885 1.00 0.00 C ATOM 609 CZ TYR A 44 8.990 -5.197 -1.671 1.00 0.00 C ATOM 610 OH TYR A 44 8.490 -6.445 -1.373 1.00 0.00 O ATOM 0 H TYR A 44 12.405 -1.249 -0.124 1.00 0.00 H new ATOM 0 HA TYR A 44 11.725 0.191 -1.633 1.00 0.00 H new ATOM 0 HB2 TYR A 44 9.815 -0.760 -3.191 1.00 0.00 H new ATOM 0 HB3 TYR A 44 11.439 -1.419 -3.226 1.00 0.00 H new ATOM 0 HD1 TYR A 44 11.922 -3.609 -2.112 1.00 0.00 H new ATOM 0 HD2 TYR A 44 7.953 -2.068 -2.346 1.00 0.00 H new ATOM 0 HE1 TYR A 44 11.027 -5.832 -1.585 1.00 0.00 H new ATOM 0 HE2 TYR A 44 7.056 -4.290 -1.820 1.00 0.00 H new ATOM 0 HH TYR A 44 7.511 -6.409 -1.352 1.00 0.00 H new ATOM 620 N PRO A 45 9.951 1.434 -0.280 1.00 0.00 N ATOM 621 CA PRO A 45 8.881 2.316 0.128 1.00 0.00 C ATOM 622 C PRO A 45 8.213 3.077 -0.950 1.00 0.00 C ATOM 623 O PRO A 45 8.385 4.290 -1.093 1.00 0.00 O ATOM 624 CB PRO A 45 9.612 3.291 1.037 1.00 0.00 C ATOM 625 CG PRO A 45 11.004 3.330 0.519 1.00 0.00 C ATOM 626 CD PRO A 45 11.286 1.947 0.003 1.00 0.00 C ATOM 0 HA PRO A 45 8.067 1.738 0.565 1.00 0.00 H new ATOM 0 HB2 PRO A 45 9.152 4.279 1.007 1.00 0.00 H new ATOM 0 HB3 PRO A 45 9.586 2.958 2.075 1.00 0.00 H new ATOM 0 HG2 PRO A 45 11.106 4.072 -0.273 1.00 0.00 H new ATOM 0 HG3 PRO A 45 11.707 3.605 1.306 1.00 0.00 H new ATOM 0 HD2 PRO A 45 11.910 1.967 -0.890 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.806 1.337 0.742 1.00 0.00 H new ATOM 634 N LYS A 46 7.446 2.361 -1.763 1.00 0.00 N ATOM 635 CA LYS A 46 6.749 2.967 -2.888 1.00 0.00 C ATOM 636 C LYS A 46 5.313 2.459 -2.971 1.00 0.00 C ATOM 637 O LYS A 46 4.803 1.947 -1.959 1.00 0.00 O ATOM 638 CB LYS A 46 7.494 2.666 -4.189 1.00 0.00 C ATOM 639 CG LYS A 46 8.047 3.906 -4.872 1.00 0.00 C ATOM 640 CD LYS A 46 9.169 3.558 -5.839 1.00 0.00 C ATOM 641 CE LYS A 46 10.477 3.306 -5.100 1.00 0.00 C ATOM 642 NZ LYS A 46 10.761 1.856 -4.952 1.00 0.00 N ATOM 643 OXT LYS A 46 4.709 2.585 -4.060 1.00 0.00 O ATOM 0 H LYS A 46 7.291 1.358 -1.663 1.00 0.00 H new ATOM 0 HA LYS A 46 6.721 4.046 -2.737 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.315 1.981 -3.978 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.819 2.154 -4.875 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.246 4.414 -5.410 1.00 0.00 H new ATOM 0 HG3 LYS A 46 8.417 4.602 -4.120 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.896 2.672 -6.413 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.303 4.371 -6.553 1.00 0.00 H new ATOM 0 HE2 LYS A 46 11.296 3.783 -5.639 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.432 3.769 -4.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 10.758 1.603 -3.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.031 1.307 -5.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 11.693 1.642 -5.360 1.00 0.00 H new