USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 340 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 43 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 45 SER OG : rot 180:sc= 0.026 USER MOD Set 2.1: A 16 ASN : amide:sc= 1.27 K(o=0.9,f=-3.3!) USER MOD Set 2.2: A 22 SER OG : rot 180:sc= -0.368 USER MOD Single : A 4 THR OG1 : rot -32:sc= 0.253 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot -12:sc= 1.26 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 34 GLN : amide:sc= -0.406 X(o=-0.41,f=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 52:sc= 0.137 USER MOD Single : A 44 ASN : amide:sc=-0.00953 K(o=-0.0095,f=-1.7!) USER MOD Single : A 47 LYS NZ :NH3+ 135:sc= 0.637 (180deg=0.507) USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.0143 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 0.980 0.373 -7.923 1.00 25.00 N ATOM 36 CA THR A 4 -0.002 0.421 -9.010 1.00 25.00 C ATOM 37 C THR A 4 -0.570 1.825 -9.200 1.00 25.00 C ATOM 38 O THR A 4 -1.364 2.079 -10.094 1.00 25.00 O ATOM 39 CB THR A 4 -1.164 -0.534 -8.703 1.00 25.00 C ATOM 40 OG1 THR A 4 -1.666 -0.245 -7.396 1.00 25.00 O ATOM 41 CG2 THR A 4 -0.693 -1.986 -8.716 1.00 25.00 C ATOM 0 HA THR A 4 0.512 0.125 -9.924 1.00 25.00 H new ATOM 0 HB THR A 4 -1.933 -0.397 -9.463 1.00 25.00 H new ATOM 0 HG1 THR A 4 -0.932 0.061 -6.824 1.00 25.00 H new ATOM 0 HG21 THR A 4 -1.534 -2.643 -8.496 1.00 25.00 H new ATOM 0 HG22 THR A 4 -0.290 -2.229 -9.699 1.00 25.00 H new ATOM 0 HG23 THR A 4 0.082 -2.124 -7.962 1.00 25.00 H new ATOM 49 N PHE A 5 -0.133 2.741 -8.353 1.00 25.00 N ATOM 50 CA PHE A 5 -0.589 4.127 -8.381 1.00 25.00 C ATOM 51 C PHE A 5 -0.224 4.846 -9.685 1.00 25.00 C ATOM 52 O PHE A 5 -1.031 5.584 -10.228 1.00 25.00 O ATOM 53 CB PHE A 5 0.039 4.842 -7.187 1.00 25.00 C ATOM 54 CG PHE A 5 -0.393 6.273 -7.020 1.00 25.00 C ATOM 55 CD1 PHE A 5 0.441 7.313 -7.458 1.00 25.00 C ATOM 56 CD2 PHE A 5 -1.600 6.595 -6.372 1.00 25.00 C ATOM 57 CE1 PHE A 5 0.104 8.666 -7.228 1.00 25.00 C ATOM 58 CE2 PHE A 5 -1.963 7.951 -6.156 1.00 25.00 C ATOM 59 CZ PHE A 5 -1.098 8.985 -6.580 1.00 25.00 C ATOM 0 H PHE A 5 0.551 2.547 -7.622 1.00 25.00 H new ATOM 0 HA PHE A 5 -1.677 4.141 -8.325 1.00 25.00 H new ATOM 0 HB2 PHE A 5 -0.209 4.292 -6.279 1.00 25.00 H new ATOM 0 HB3 PHE A 5 1.124 4.813 -7.291 1.00 25.00 H new ATOM 0 HD1 PHE A 5 1.356 7.075 -7.980 1.00 25.00 H new ATOM 0 HD2 PHE A 5 -2.255 5.805 -6.036 1.00 25.00 H new ATOM 0 HE1 PHE A 5 0.770 9.452 -7.550 1.00 25.00 H new ATOM 0 HE2 PHE A 5 -2.897 8.191 -5.669 1.00 25.00 H new ATOM 0 HZ PHE A 5 -1.362 10.018 -6.406 1.00 25.00 H new ATOM 69 N CYS A 6 0.988 4.611 -10.179 1.00 25.00 N ATOM 70 CA CYS A 6 1.473 5.244 -11.416 1.00 25.00 C ATOM 71 C CYS A 6 1.264 4.322 -12.624 1.00 25.00 C ATOM 72 O CYS A 6 1.266 4.755 -13.770 1.00 25.00 O ATOM 73 CB CYS A 6 2.961 5.587 -11.240 1.00 25.00 C ATOM 74 SG CYS A 6 3.877 6.074 -12.743 1.00 25.00 S ATOM 0 H CYS A 6 1.662 3.982 -9.742 1.00 25.00 H new ATOM 0 HA CYS A 6 0.906 6.156 -11.605 1.00 25.00 H new ATOM 0 HB2 CYS A 6 3.039 6.399 -10.517 1.00 25.00 H new ATOM 0 HB3 CYS A 6 3.460 4.722 -10.804 1.00 25.00 H new ATOM 79 N GLN A 7 1.042 3.044 -12.379 1.00 25.00 N ATOM 80 CA GLN A 7 0.783 2.125 -13.449 1.00 25.00 C ATOM 81 C GLN A 7 -0.575 2.454 -14.073 1.00 25.00 C ATOM 82 O GLN A 7 -1.560 2.681 -13.364 1.00 25.00 O ATOM 83 CB GLN A 7 0.816 0.735 -12.884 1.00 25.00 C ATOM 84 CG GLN A 7 2.232 0.249 -12.565 1.00 25.00 C ATOM 85 CD GLN A 7 2.252 -1.153 -11.999 1.00 25.00 C ATOM 86 OE1 GLN A 7 1.883 -2.106 -12.653 1.00 25.00 O ATOM 87 NE2 GLN A 7 2.682 -1.279 -10.775 1.00 25.00 N ATOM 0 H GLN A 7 1.038 2.628 -11.448 1.00 25.00 H new ATOM 0 HA GLN A 7 1.535 2.202 -14.234 1.00 25.00 H new ATOM 0 HB2 GLN A 7 0.215 0.704 -11.975 1.00 25.00 H new ATOM 0 HB3 GLN A 7 0.355 0.049 -13.595 1.00 25.00 H new ATOM 0 HG2 GLN A 7 2.835 0.279 -13.472 1.00 25.00 H new ATOM 0 HG3 GLN A 7 2.694 0.931 -11.852 1.00 25.00 H new ATOM 0 HE21 GLN A 7 2.985 -0.456 -10.254 1.00 25.00 H new ATOM 0 HE22 GLN A 7 2.716 -2.200 -10.339 1.00 25.00 H new ATOM 96 N GLY A 8 -0.607 2.523 -15.397 1.00 25.00 N ATOM 97 CA GLY A 8 -1.828 2.867 -16.107 1.00 25.00 C ATOM 98 C GLY A 8 -2.080 4.363 -16.179 1.00 25.00 C ATOM 99 O GLY A 8 -3.179 4.791 -16.513 1.00 25.00 O ATOM 0 H GLY A 8 0.197 2.346 -15.999 1.00 25.00 H new ATOM 0 HA2 GLY A 8 -1.777 2.465 -17.119 1.00 25.00 H new ATOM 0 HA3 GLY A 8 -2.674 2.386 -15.615 1.00 25.00 H new ATOM 103 N LYS A 9 -1.074 5.163 -15.843 1.00 25.00 N ATOM 104 CA LYS A 9 -1.181 6.626 -15.881 1.00 25.00 C ATOM 105 C LYS A 9 -0.098 7.130 -16.805 1.00 25.00 C ATOM 106 O LYS A 9 0.845 6.409 -17.102 1.00 25.00 O ATOM 107 CB LYS A 9 -1.011 7.231 -14.494 1.00 25.00 C ATOM 108 CG LYS A 9 -2.310 7.271 -13.734 1.00 25.00 C ATOM 109 CD LYS A 9 -2.608 5.925 -13.112 1.00 25.00 C ATOM 110 CE LYS A 9 -3.715 5.981 -12.100 1.00 25.00 C ATOM 111 NZ LYS A 9 -3.852 4.610 -11.509 1.00 25.00 N ATOM 0 H LYS A 9 -0.163 4.822 -15.537 1.00 25.00 H new ATOM 0 HA LYS A 9 -2.169 6.917 -16.237 1.00 25.00 H new ATOM 0 HB2 LYS A 9 -0.280 6.650 -13.932 1.00 25.00 H new ATOM 0 HB3 LYS A 9 -0.613 8.242 -14.585 1.00 25.00 H new ATOM 0 HG2 LYS A 9 -2.259 8.033 -12.956 1.00 25.00 H new ATOM 0 HG3 LYS A 9 -3.121 7.555 -14.405 1.00 25.00 H new ATOM 0 HD2 LYS A 9 -2.876 5.219 -13.898 1.00 25.00 H new ATOM 0 HD3 LYS A 9 -1.705 5.543 -12.635 1.00 25.00 H new ATOM 0 HE2 LYS A 9 -3.489 6.713 -11.324 1.00 25.00 H new ATOM 0 HE3 LYS A 9 -4.649 6.292 -12.569 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 -4.613 4.612 -10.801 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 -4.081 3.929 -12.261 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 -2.957 4.337 -11.055 1.00 25.00 H new ATOM 125 N ALA A 10 -0.233 8.370 -17.243 1.00 25.00 N ATOM 126 CA ALA A 10 0.795 8.998 -18.053 1.00 25.00 C ATOM 127 C ALA A 10 1.887 9.449 -17.086 1.00 25.00 C ATOM 128 O ALA A 10 1.587 9.845 -15.958 1.00 25.00 O ATOM 129 CB ALA A 10 0.216 10.195 -18.817 1.00 25.00 C ATOM 0 H ALA A 10 -1.043 8.960 -17.052 1.00 25.00 H new ATOM 0 HA ALA A 10 1.193 8.308 -18.797 1.00 25.00 H new ATOM 0 HB1 ALA A 10 0.999 10.655 -19.420 1.00 25.00 H new ATOM 0 HB2 ALA A 10 -0.590 9.856 -19.467 1.00 25.00 H new ATOM 0 HB3 ALA A 10 -0.173 10.926 -18.108 1.00 25.00 H new ATOM 135 N ASP A 11 3.132 9.408 -17.526 1.00 25.00 N ATOM 136 CA ASP A 11 4.233 9.885 -16.701 1.00 25.00 C ATOM 137 C ASP A 11 4.118 11.407 -16.587 1.00 25.00 C ATOM 138 O ASP A 11 3.632 12.072 -17.508 1.00 25.00 O ATOM 139 CB ASP A 11 5.584 9.500 -17.314 1.00 25.00 C ATOM 140 CG ASP A 11 5.972 8.046 -17.037 1.00 25.00 C ATOM 141 OD1 ASP A 11 6.991 7.598 -17.603 1.00 25.00 O ATOM 142 OD2 ASP A 11 5.327 7.370 -16.205 1.00 25.00 O ATOM 0 H ASP A 11 3.407 9.053 -18.442 1.00 25.00 H new ATOM 0 HA ASP A 11 4.177 9.425 -15.714 1.00 25.00 H new ATOM 0 HB2 ASP A 11 5.548 9.662 -18.391 1.00 25.00 H new ATOM 0 HB3 ASP A 11 6.357 10.159 -16.919 1.00 25.00 H new ATOM 147 N GLY A 12 4.543 11.952 -15.458 1.00 25.00 N ATOM 148 CA GLY A 12 4.435 13.382 -15.211 1.00 25.00 C ATOM 149 C GLY A 12 4.155 13.667 -13.748 1.00 25.00 C ATOM 150 O GLY A 12 4.115 12.739 -12.931 1.00 25.00 O ATOM 0 H GLY A 12 4.967 11.424 -14.696 1.00 25.00 H new ATOM 0 HA2 GLY A 12 5.360 13.876 -15.510 1.00 25.00 H new ATOM 0 HA3 GLY A 12 3.637 13.800 -15.825 1.00 25.00 H new ATOM 154 N LEU A 13 3.979 14.937 -13.403 1.00 25.00 N ATOM 155 CA LEU A 13 3.692 15.316 -12.017 1.00 25.00 C ATOM 156 C LEU A 13 2.189 15.487 -11.802 1.00 25.00 C ATOM 157 O LEU A 13 1.489 16.052 -12.636 1.00 25.00 O ATOM 158 CB LEU A 13 4.409 16.615 -11.626 1.00 25.00 C ATOM 159 CG LEU A 13 5.950 16.645 -11.677 1.00 25.00 C ATOM 160 CD1 LEU A 13 6.464 17.950 -11.059 1.00 25.00 C ATOM 161 CD2 LEU A 13 6.565 15.473 -10.932 1.00 25.00 C ATOM 0 H LEU A 13 4.029 15.720 -14.055 1.00 25.00 H new ATOM 0 HA LEU A 13 4.061 14.510 -11.383 1.00 25.00 H new ATOM 0 HB2 LEU A 13 4.040 17.407 -12.277 1.00 25.00 H new ATOM 0 HB3 LEU A 13 4.105 16.869 -10.611 1.00 25.00 H new ATOM 0 HG LEU A 13 6.243 16.577 -12.725 1.00 25.00 H new ATOM 0 HD11 LEU A 13 7.553 17.966 -11.097 1.00 25.00 H new ATOM 0 HD12 LEU A 13 6.068 18.798 -11.618 1.00 25.00 H new ATOM 0 HD13 LEU A 13 6.136 18.015 -10.021 1.00 25.00 H new ATOM 0 HD21 LEU A 13 7.652 15.533 -10.993 1.00 25.00 H new ATOM 0 HD22 LEU A 13 6.258 15.505 -9.887 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.227 14.539 -11.381 1.00 25.00 H new ATOM 173 N TYR A 14 1.720 15.019 -10.656 1.00 25.00 N ATOM 174 CA TYR A 14 0.310 15.101 -10.273 1.00 25.00 C ATOM 175 C TYR A 14 0.229 15.800 -8.910 1.00 25.00 C ATOM 176 O TYR A 14 1.191 15.752 -8.132 1.00 25.00 O ATOM 177 CB TYR A 14 -0.288 13.690 -10.191 1.00 25.00 C ATOM 178 CG TYR A 14 -0.412 13.001 -11.523 1.00 25.00 C ATOM 179 CD1 TYR A 14 0.663 12.279 -12.038 1.00 25.00 C ATOM 180 CD2 TYR A 14 -1.612 13.050 -12.265 1.00 25.00 C ATOM 181 CE1 TYR A 14 0.569 11.612 -13.289 1.00 25.00 C ATOM 182 CE2 TYR A 14 -1.719 12.375 -13.515 1.00 25.00 C ATOM 183 CZ TYR A 14 -0.625 11.665 -14.013 1.00 25.00 C ATOM 184 OH TYR A 14 -0.721 11.013 -15.215 1.00 25.00 O ATOM 0 H TYR A 14 2.308 14.567 -9.956 1.00 25.00 H new ATOM 0 HA TYR A 14 -0.257 15.666 -11.013 1.00 25.00 H new ATOM 0 HB2 TYR A 14 0.333 13.081 -9.534 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -1.274 13.750 -9.731 1.00 25.00 H new ATOM 0 HD1 TYR A 14 1.584 12.226 -11.476 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -2.456 13.604 -11.882 1.00 25.00 H new ATOM 0 HE1 TYR A 14 1.416 11.067 -13.678 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -2.642 12.412 -14.075 1.00 25.00 H new ATOM 0 HH TYR A 14 0.171 10.731 -15.506 1.00 25.00 H new ATOM 194 N PRO A 15 -0.900 16.476 -8.610 1.00 25.00 N ATOM 195 CA PRO A 15 -0.963 17.175 -7.320 1.00 25.00 C ATOM 196 C PRO A 15 -1.006 16.238 -6.112 1.00 25.00 C ATOM 197 O PRO A 15 -1.536 15.133 -6.177 1.00 25.00 O ATOM 198 CB PRO A 15 -2.251 17.993 -7.435 1.00 25.00 C ATOM 199 CG PRO A 15 -3.105 17.196 -8.343 1.00 25.00 C ATOM 200 CD PRO A 15 -2.144 16.668 -9.379 1.00 25.00 C ATOM 0 HA PRO A 15 -0.069 17.774 -7.143 1.00 25.00 H new ATOM 0 HB2 PRO A 15 -2.724 18.131 -6.463 1.00 25.00 H new ATOM 0 HB3 PRO A 15 -2.057 18.986 -7.840 1.00 25.00 H new ATOM 0 HG2 PRO A 15 -3.604 16.386 -7.812 1.00 25.00 H new ATOM 0 HG3 PRO A 15 -3.885 17.808 -8.797 1.00 25.00 H new ATOM 0 HD2 PRO A 15 -2.496 15.734 -9.817 1.00 25.00 H new ATOM 0 HD3 PRO A 15 -2.007 17.373 -10.199 1.00 25.00 H new ATOM 208 N ASN A 16 -0.413 16.697 -5.024 1.00 25.00 N ATOM 209 CA ASN A 16 -0.277 15.934 -3.784 1.00 25.00 C ATOM 210 C ASN A 16 -1.516 16.095 -2.880 1.00 25.00 C ATOM 211 O ASN A 16 -2.312 17.007 -3.074 1.00 25.00 O ATOM 212 CB ASN A 16 0.962 16.431 -3.052 1.00 25.00 C ATOM 213 CG ASN A 16 0.761 17.783 -2.466 1.00 25.00 C ATOM 214 OD1 ASN A 16 0.371 18.725 -3.141 1.00 25.00 O ATOM 215 ND2 ASN A 16 0.968 17.880 -1.204 1.00 25.00 N ATOM 0 H ASN A 16 -0.002 17.629 -4.971 1.00 25.00 H new ATOM 0 HA ASN A 16 -0.185 14.875 -4.027 1.00 25.00 H new ATOM 0 HB2 ASN A 16 1.221 15.728 -2.260 1.00 25.00 H new ATOM 0 HB3 ASN A 16 1.805 16.457 -3.743 1.00 25.00 H new ATOM 0 HD21 ASN A 16 0.807 18.767 -0.728 1.00 25.00 H new ATOM 0 HD22 ASN A 16 1.294 17.070 -0.677 1.00 25.00 H new ATOM 222 N PRO A 17 -1.737 15.158 -1.933 1.00 25.00 N ATOM 223 CA PRO A 17 -2.997 15.190 -1.176 1.00 25.00 C ATOM 224 C PRO A 17 -3.083 16.120 0.044 1.00 25.00 C ATOM 225 O PRO A 17 -4.181 16.358 0.541 1.00 25.00 O ATOM 226 CB PRO A 17 -3.103 13.749 -0.678 1.00 25.00 C ATOM 227 CG PRO A 17 -1.692 13.387 -0.398 1.00 25.00 C ATOM 228 CD PRO A 17 -0.920 13.989 -1.545 1.00 25.00 C ATOM 0 HA PRO A 17 -3.783 15.576 -1.826 1.00 25.00 H new ATOM 0 HB2 PRO A 17 -3.723 13.676 0.215 1.00 25.00 H new ATOM 0 HB3 PRO A 17 -3.546 13.094 -1.428 1.00 25.00 H new ATOM 0 HG2 PRO A 17 -1.360 13.789 0.559 1.00 25.00 H new ATOM 0 HG3 PRO A 17 -1.560 12.306 -0.353 1.00 25.00 H new ATOM 0 HD2 PRO A 17 0.085 14.284 -1.242 1.00 25.00 H new ATOM 0 HD3 PRO A 17 -0.810 13.284 -2.369 1.00 25.00 H new ATOM 236 N ARG A 18 -1.951 16.534 0.610 1.00 25.00 N ATOM 237 CA ARG A 18 -1.971 17.229 1.916 1.00 25.00 C ATOM 238 C ARG A 18 -0.923 18.319 2.143 1.00 25.00 C ATOM 239 O ARG A 18 -1.214 19.366 2.709 1.00 25.00 O ATOM 240 CB ARG A 18 -1.781 16.154 2.995 1.00 25.00 C ATOM 241 CG ARG A 18 -1.862 16.644 4.440 1.00 25.00 C ATOM 242 CD ARG A 18 -1.263 15.615 5.399 1.00 25.00 C ATOM 243 NE ARG A 18 -1.992 14.332 5.394 1.00 25.00 N ATOM 244 CZ ARG A 18 -1.580 13.206 4.814 1.00 25.00 C ATOM 245 NH1 ARG A 18 -2.329 12.142 4.912 1.00 25.00 N ATOM 246 NH2 ARG A 18 -0.454 13.109 4.147 1.00 25.00 N ATOM 0 H ARG A 18 -1.024 16.409 0.204 1.00 25.00 H new ATOM 0 HA ARG A 18 -2.923 17.758 1.952 1.00 25.00 H new ATOM 0 HB2 ARG A 18 -2.537 15.382 2.850 1.00 25.00 H new ATOM 0 HB3 ARG A 18 -0.810 15.682 2.845 1.00 25.00 H new ATOM 0 HG2 ARG A 18 -1.331 17.591 4.538 1.00 25.00 H new ATOM 0 HG3 ARG A 18 -2.902 16.833 4.706 1.00 25.00 H new ATOM 0 HD2 ARG A 18 -0.222 15.437 5.129 1.00 25.00 H new ATOM 0 HD3 ARG A 18 -1.264 16.024 6.409 1.00 25.00 H new ATOM 0 HE ARG A 18 -2.890 14.305 5.877 1.00 25.00 H new ATOM 0 HH11 ARG A 18 -3.210 12.184 5.425 1.00 25.00 H new ATOM 0 HH12 ARG A 18 -2.034 11.269 4.476 1.00 25.00 H new ATOM 0 HH21 ARG A 18 0.155 13.922 4.053 1.00 25.00 H new ATOM 0 HH22 ARG A 18 -0.188 12.221 3.723 1.00 25.00 H new ATOM 260 N GLU A 19 0.318 18.013 1.814 1.00 25.00 N ATOM 261 CA GLU A 19 1.454 18.883 2.126 1.00 25.00 C ATOM 262 C GLU A 19 1.451 20.131 1.239 1.00 25.00 C ATOM 263 O GLU A 19 0.699 20.214 0.282 1.00 25.00 O ATOM 264 CB GLU A 19 2.760 18.120 1.934 1.00 25.00 C ATOM 265 CG GLU A 19 2.879 16.827 2.767 1.00 25.00 C ATOM 266 CD GLU A 19 1.990 15.682 2.260 1.00 25.00 C ATOM 267 OE1 GLU A 19 1.509 14.895 3.103 1.00 25.00 O ATOM 268 OE2 GLU A 19 1.680 15.637 1.039 1.00 25.00 O ATOM 0 H GLU A 19 0.575 17.157 1.323 1.00 25.00 H new ATOM 0 HA GLU A 19 1.365 19.199 3.165 1.00 25.00 H new ATOM 0 HB2 GLU A 19 2.866 17.867 0.879 1.00 25.00 H new ATOM 0 HB3 GLU A 19 3.591 18.778 2.189 1.00 25.00 H new ATOM 0 HG2 GLU A 19 3.918 16.497 2.763 1.00 25.00 H new ATOM 0 HG3 GLU A 19 2.618 17.047 3.802 1.00 25.00 H new ATOM 275 N ARG A 20 2.299 21.102 1.545 1.00 25.00 N ATOM 276 CA ARG A 20 2.334 22.332 0.749 1.00 25.00 C ATOM 277 C ARG A 20 3.155 22.223 -0.538 1.00 25.00 C ATOM 278 O ARG A 20 2.711 22.651 -1.592 1.00 25.00 O ATOM 279 CB ARG A 20 2.863 23.489 1.609 1.00 25.00 C ATOM 280 CG ARG A 20 3.020 24.827 0.868 1.00 25.00 C ATOM 281 CD ARG A 20 1.737 25.274 0.170 1.00 25.00 C ATOM 282 NE ARG A 20 0.643 25.557 1.118 1.00 25.00 N ATOM 283 CZ ARG A 20 -0.644 25.644 0.793 1.00 25.00 C ATOM 284 NH1 ARG A 20 -1.073 25.466 -0.433 1.00 25.00 N ATOM 285 NH2 ARG A 20 -1.518 25.908 1.726 1.00 25.00 N ATOM 0 H ARG A 20 2.961 21.071 2.320 1.00 25.00 H new ATOM 0 HA ARG A 20 1.307 22.520 0.435 1.00 25.00 H new ATOM 0 HB2 ARG A 20 2.187 23.634 2.452 1.00 25.00 H new ATOM 0 HB3 ARG A 20 3.831 23.203 2.021 1.00 25.00 H new ATOM 0 HG2 ARG A 20 3.328 25.595 1.577 1.00 25.00 H new ATOM 0 HG3 ARG A 20 3.817 24.736 0.130 1.00 25.00 H new ATOM 0 HD2 ARG A 20 1.941 26.167 -0.420 1.00 25.00 H new ATOM 0 HD3 ARG A 20 1.418 24.498 -0.526 1.00 25.00 H new ATOM 0 HE ARG A 20 0.892 25.697 2.097 1.00 25.00 H new ATOM 0 HH11 ARG A 20 -0.411 25.252 -1.179 1.00 25.00 H new ATOM 0 HH12 ARG A 20 -2.069 25.541 -0.641 1.00 25.00 H new ATOM 0 HH21 ARG A 20 -1.211 26.044 2.689 1.00 25.00 H new ATOM 0 HH22 ARG A 20 -2.508 25.978 1.492 1.00 25.00 H new ATOM 299 N SER A 21 4.378 21.737 -0.425 1.00 25.00 N ATOM 300 CA SER A 21 5.338 21.776 -1.539 1.00 25.00 C ATOM 301 C SER A 21 5.724 20.428 -2.141 1.00 25.00 C ATOM 302 O SER A 21 6.762 20.329 -2.791 1.00 25.00 O ATOM 303 CB SER A 21 6.615 22.467 -1.064 1.00 25.00 C ATOM 304 OG SER A 21 6.305 23.661 -0.366 1.00 25.00 O ATOM 0 H SER A 21 4.741 21.307 0.426 1.00 25.00 H new ATOM 0 HA SER A 21 4.823 22.316 -2.334 1.00 25.00 H new ATOM 0 HB2 SER A 21 7.179 21.796 -0.416 1.00 25.00 H new ATOM 0 HB3 SER A 21 7.252 22.694 -1.919 1.00 25.00 H new ATOM 0 HG SER A 21 7.134 24.090 -0.067 1.00 25.00 H new ATOM 310 N SER A 22 4.933 19.390 -1.910 1.00 25.00 N ATOM 311 CA SER A 22 5.243 18.068 -2.463 1.00 25.00 C ATOM 312 C SER A 22 4.375 17.785 -3.678 1.00 25.00 C ATOM 313 O SER A 22 3.387 18.467 -3.911 1.00 25.00 O ATOM 314 CB SER A 22 5.065 16.966 -1.413 1.00 25.00 C ATOM 315 OG SER A 22 3.708 16.811 -1.064 1.00 25.00 O ATOM 0 H SER A 22 4.081 19.430 -1.351 1.00 25.00 H new ATOM 0 HA SER A 22 6.289 18.072 -2.769 1.00 25.00 H new ATOM 0 HB2 SER A 22 5.454 16.024 -1.800 1.00 25.00 H new ATOM 0 HB3 SER A 22 5.647 17.209 -0.524 1.00 25.00 H new ATOM 0 HG SER A 22 3.622 16.101 -0.394 1.00 25.00 H new ATOM 321 N PHE A 23 4.746 16.774 -4.446 1.00 25.00 N ATOM 322 CA PHE A 23 3.971 16.346 -5.603 1.00 25.00 C ATOM 323 C PHE A 23 4.017 14.831 -5.687 1.00 25.00 C ATOM 324 O PHE A 23 4.800 14.176 -4.992 1.00 25.00 O ATOM 325 CB PHE A 23 4.539 16.964 -6.889 1.00 25.00 C ATOM 326 CG PHE A 23 6.028 16.805 -7.040 1.00 25.00 C ATOM 327 CD1 PHE A 23 6.853 17.926 -6.931 1.00 25.00 C ATOM 328 CD2 PHE A 23 6.612 15.550 -7.311 1.00 25.00 C ATOM 329 CE1 PHE A 23 8.257 17.812 -7.079 1.00 25.00 C ATOM 330 CE2 PHE A 23 8.015 15.423 -7.457 1.00 25.00 C ATOM 331 CZ PHE A 23 8.837 16.557 -7.338 1.00 25.00 C ATOM 0 H PHE A 23 5.592 16.226 -4.287 1.00 25.00 H new ATOM 0 HA PHE A 23 2.939 16.680 -5.494 1.00 25.00 H new ATOM 0 HB2 PHE A 23 4.046 16.507 -7.747 1.00 25.00 H new ATOM 0 HB3 PHE A 23 4.294 18.026 -6.908 1.00 25.00 H new ATOM 0 HD1 PHE A 23 6.415 18.893 -6.731 1.00 25.00 H new ATOM 0 HD2 PHE A 23 5.983 14.677 -7.408 1.00 25.00 H new ATOM 0 HE1 PHE A 23 8.882 18.688 -6.993 1.00 25.00 H new ATOM 0 HE2 PHE A 23 8.453 14.457 -7.659 1.00 25.00 H new ATOM 0 HZ PHE A 23 9.908 16.465 -7.445 1.00 25.00 H new ATOM 341 N TYR A 24 3.263 14.288 -6.625 1.00 25.00 N ATOM 342 CA TYR A 24 3.366 12.880 -6.977 1.00 25.00 C ATOM 343 C TYR A 24 4.093 12.906 -8.302 1.00 25.00 C ATOM 344 O TYR A 24 3.765 13.714 -9.157 1.00 25.00 O ATOM 345 CB TYR A 24 1.995 12.254 -7.227 1.00 25.00 C ATOM 346 CG TYR A 24 1.177 11.902 -6.008 1.00 25.00 C ATOM 347 CD1 TYR A 24 1.668 11.022 -5.032 1.00 25.00 C ATOM 348 CD2 TYR A 24 -0.125 12.411 -5.855 1.00 25.00 C ATOM 349 CE1 TYR A 24 0.865 10.640 -3.921 1.00 25.00 C ATOM 350 CE2 TYR A 24 -0.930 12.042 -4.747 1.00 25.00 C ATOM 351 CZ TYR A 24 -0.427 11.151 -3.795 1.00 25.00 C ATOM 352 OH TYR A 24 -1.205 10.766 -2.734 1.00 25.00 O ATOM 0 H TYR A 24 2.566 14.804 -7.162 1.00 25.00 H new ATOM 0 HA TYR A 24 3.850 12.309 -6.184 1.00 25.00 H new ATOM 0 HB2 TYR A 24 1.413 12.943 -7.840 1.00 25.00 H new ATOM 0 HB3 TYR A 24 2.137 11.347 -7.815 1.00 25.00 H new ATOM 0 HD1 TYR A 24 2.670 10.629 -5.125 1.00 25.00 H new ATOM 0 HD2 TYR A 24 -0.518 13.094 -6.593 1.00 25.00 H new ATOM 0 HE1 TYR A 24 1.254 9.958 -3.179 1.00 25.00 H new ATOM 0 HE2 TYR A 24 -1.925 12.447 -4.640 1.00 25.00 H new ATOM 0 HH TYR A 24 -2.077 11.211 -2.789 1.00 25.00 H new ATOM 362 N SER A 25 5.060 12.026 -8.478 1.00 25.00 N ATOM 363 CA SER A 25 5.787 11.921 -9.735 1.00 25.00 C ATOM 364 C SER A 25 5.613 10.512 -10.253 1.00 25.00 C ATOM 365 O SER A 25 5.955 9.538 -9.574 1.00 25.00 O ATOM 366 CB SER A 25 7.269 12.225 -9.529 1.00 25.00 C ATOM 367 OG SER A 25 7.974 12.126 -10.754 1.00 25.00 O ATOM 0 H SER A 25 5.364 11.367 -7.762 1.00 25.00 H new ATOM 0 HA SER A 25 5.398 12.644 -10.452 1.00 25.00 H new ATOM 0 HB2 SER A 25 7.386 13.227 -9.116 1.00 25.00 H new ATOM 0 HB3 SER A 25 7.691 11.530 -8.803 1.00 25.00 H new ATOM 0 HG SER A 25 8.922 12.326 -10.603 1.00 25.00 H new ATOM 373 N CYS A 26 5.041 10.409 -11.438 1.00 25.00 N ATOM 374 CA CYS A 26 4.812 9.132 -12.089 1.00 25.00 C ATOM 375 C CYS A 26 5.884 9.036 -13.164 1.00 25.00 C ATOM 376 O CYS A 26 6.008 9.939 -13.987 1.00 25.00 O ATOM 377 CB CYS A 26 3.393 9.127 -12.682 1.00 25.00 C ATOM 378 SG CYS A 26 2.846 7.620 -13.560 1.00 25.00 S ATOM 0 H CYS A 26 4.721 11.212 -11.979 1.00 25.00 H new ATOM 0 HA CYS A 26 4.875 8.279 -11.414 1.00 25.00 H new ATOM 0 HB2 CYS A 26 2.690 9.317 -11.871 1.00 25.00 H new ATOM 0 HB3 CYS A 26 3.316 9.965 -13.374 1.00 25.00 H new ATOM 383 N ALA A 27 6.709 8.001 -13.098 1.00 25.00 N ATOM 384 CA ALA A 27 7.813 7.831 -14.040 1.00 25.00 C ATOM 385 C ALA A 27 8.074 6.343 -14.272 1.00 25.00 C ATOM 386 O ALA A 27 8.394 5.618 -13.328 1.00 25.00 O ATOM 387 CB ALA A 27 9.076 8.517 -13.492 1.00 25.00 C ATOM 0 H ALA A 27 6.636 7.261 -12.399 1.00 25.00 H new ATOM 0 HA ALA A 27 7.548 8.292 -14.992 1.00 25.00 H new ATOM 0 HB1 ALA A 27 9.896 8.387 -14.198 1.00 25.00 H new ATOM 0 HB2 ALA A 27 8.881 9.580 -13.353 1.00 25.00 H new ATOM 0 HB3 ALA A 27 9.347 8.070 -12.535 1.00 25.00 H new ATOM 393 N ALA A 28 7.922 5.893 -15.514 1.00 25.00 N ATOM 394 CA ALA A 28 8.139 4.493 -15.907 1.00 25.00 C ATOM 395 C ALA A 28 7.310 3.513 -15.060 1.00 25.00 C ATOM 396 O ALA A 28 7.767 2.415 -14.716 1.00 25.00 O ATOM 397 CB ALA A 28 9.646 4.143 -15.846 1.00 25.00 C ATOM 0 H ALA A 28 7.641 6.493 -16.290 1.00 25.00 H new ATOM 0 HA ALA A 28 7.795 4.386 -16.936 1.00 25.00 H new ATOM 0 HB1 ALA A 28 9.790 3.103 -16.140 1.00 25.00 H new ATOM 0 HB2 ALA A 28 10.198 4.792 -16.526 1.00 25.00 H new ATOM 0 HB3 ALA A 28 10.012 4.287 -14.829 1.00 25.00 H new ATOM 403 N GLY A 29 6.102 3.925 -14.698 1.00 25.00 N ATOM 404 CA GLY A 29 5.226 3.077 -13.899 1.00 25.00 C ATOM 405 C GLY A 29 5.586 3.049 -12.421 1.00 25.00 C ATOM 406 O GLY A 29 4.973 2.318 -11.637 1.00 25.00 O ATOM 0 H GLY A 29 5.708 4.834 -14.942 1.00 25.00 H new ATOM 0 HA2 GLY A 29 4.199 3.426 -14.007 1.00 25.00 H new ATOM 0 HA3 GLY A 29 5.261 2.061 -14.292 1.00 25.00 H new ATOM 410 N ARG A 30 6.582 3.831 -12.027 1.00 25.00 N ATOM 411 CA ARG A 30 7.017 3.902 -10.632 1.00 25.00 C ATOM 412 C ARG A 30 6.511 5.202 -10.049 1.00 25.00 C ATOM 413 O ARG A 30 6.374 6.188 -10.762 1.00 25.00 O ATOM 414 CB ARG A 30 8.547 3.888 -10.529 1.00 25.00 C ATOM 415 CG ARG A 30 9.259 2.834 -11.377 1.00 25.00 C ATOM 416 CD ARG A 30 8.844 1.408 -11.036 1.00 25.00 C ATOM 417 NE ARG A 30 9.608 0.444 -11.849 1.00 25.00 N ATOM 418 CZ ARG A 30 10.791 -0.070 -11.528 1.00 25.00 C ATOM 419 NH1 ARG A 30 11.367 -0.897 -12.354 1.00 25.00 N ATOM 420 NH2 ARG A 30 11.410 0.225 -10.408 1.00 25.00 N ATOM 0 H ARG A 30 7.111 4.432 -12.659 1.00 25.00 H new ATOM 0 HA ARG A 30 6.624 3.040 -10.094 1.00 25.00 H new ATOM 0 HB2 ARG A 30 8.921 4.871 -10.815 1.00 25.00 H new ATOM 0 HB3 ARG A 30 8.821 3.734 -9.485 1.00 25.00 H new ATOM 0 HG2 ARG A 30 9.052 3.024 -12.430 1.00 25.00 H new ATOM 0 HG3 ARG A 30 10.336 2.934 -11.241 1.00 25.00 H new ATOM 0 HD2 ARG A 30 9.014 1.216 -9.977 1.00 25.00 H new ATOM 0 HD3 ARG A 30 7.777 1.280 -11.216 1.00 25.00 H new ATOM 0 HE ARG A 30 9.194 0.146 -12.732 1.00 25.00 H new ATOM 0 HH11 ARG A 30 10.910 -1.141 -13.233 1.00 25.00 H new ATOM 0 HH12 ARG A 30 12.275 -1.300 -12.122 1.00 25.00 H new ATOM 0 HH21 ARG A 30 10.983 0.872 -9.745 1.00 25.00 H new ATOM 0 HH22 ARG A 30 12.317 -0.193 -10.201 1.00 25.00 H new ATOM 434 N LEU A 31 6.263 5.210 -8.753 1.00 25.00 N ATOM 435 CA LEU A 31 5.825 6.414 -8.067 1.00 25.00 C ATOM 436 C LEU A 31 6.956 6.932 -7.213 1.00 25.00 C ATOM 437 O LEU A 31 7.539 6.183 -6.432 1.00 25.00 O ATOM 438 CB LEU A 31 4.629 6.114 -7.158 1.00 25.00 C ATOM 439 CG LEU A 31 4.155 7.298 -6.291 1.00 25.00 C ATOM 440 CD1 LEU A 31 3.678 8.474 -7.154 1.00 25.00 C ATOM 441 CD2 LEU A 31 3.063 6.822 -5.342 1.00 25.00 C ATOM 0 H LEU A 31 6.358 4.393 -8.150 1.00 25.00 H new ATOM 0 HA LEU A 31 5.532 7.153 -8.813 1.00 25.00 H new ATOM 0 HB2 LEU A 31 3.796 5.780 -7.777 1.00 25.00 H new ATOM 0 HB3 LEU A 31 4.890 5.284 -6.501 1.00 25.00 H new ATOM 0 HG LEU A 31 4.997 7.665 -5.705 1.00 25.00 H new ATOM 0 HD11 LEU A 31 3.352 9.290 -6.509 1.00 25.00 H new ATOM 0 HD12 LEU A 31 4.497 8.817 -7.786 1.00 25.00 H new ATOM 0 HD13 LEU A 31 2.846 8.152 -7.780 1.00 25.00 H new ATOM 0 HD21 LEU A 31 2.726 7.657 -4.728 1.00 25.00 H new ATOM 0 HD22 LEU A 31 2.224 6.434 -5.919 1.00 25.00 H new ATOM 0 HD23 LEU A 31 3.457 6.035 -4.700 1.00 25.00 H new ATOM 453 N PHE A 32 7.206 8.225 -7.308 1.00 25.00 N ATOM 454 CA PHE A 32 8.089 8.908 -6.384 1.00 25.00 C ATOM 455 C PHE A 32 7.246 10.022 -5.788 1.00 25.00 C ATOM 456 O PHE A 32 6.554 10.717 -6.518 1.00 25.00 O ATOM 457 CB PHE A 32 9.309 9.491 -7.091 1.00 25.00 C ATOM 458 CG PHE A 32 10.206 8.455 -7.702 1.00 25.00 C ATOM 459 CD1 PHE A 32 9.832 7.820 -8.892 1.00 25.00 C ATOM 460 CD2 PHE A 32 11.434 8.118 -7.102 1.00 25.00 C ATOM 461 CE1 PHE A 32 10.669 6.857 -9.500 1.00 25.00 C ATOM 462 CE2 PHE A 32 12.286 7.148 -7.695 1.00 25.00 C ATOM 463 CZ PHE A 32 11.901 6.522 -8.901 1.00 25.00 C ATOM 0 H PHE A 32 6.804 8.828 -8.025 1.00 25.00 H new ATOM 0 HA PHE A 32 8.477 8.223 -5.630 1.00 25.00 H new ATOM 0 HB2 PHE A 32 8.973 10.174 -7.872 1.00 25.00 H new ATOM 0 HB3 PHE A 32 9.884 10.081 -6.377 1.00 25.00 H new ATOM 0 HD1 PHE A 32 8.888 8.070 -9.353 1.00 25.00 H new ATOM 0 HD2 PHE A 32 11.731 8.601 -6.183 1.00 25.00 H new ATOM 0 HE1 PHE A 32 10.366 6.379 -10.420 1.00 25.00 H new ATOM 0 HE2 PHE A 32 13.224 6.890 -7.226 1.00 25.00 H new ATOM 0 HZ PHE A 32 12.547 5.790 -9.362 1.00 25.00 H new ATOM 473 N GLN A 33 7.299 10.215 -4.485 1.00 25.00 N ATOM 474 CA GLN A 33 6.605 11.338 -3.857 1.00 25.00 C ATOM 475 C GLN A 33 7.709 12.226 -3.315 1.00 25.00 C ATOM 476 O GLN A 33 8.444 11.835 -2.415 1.00 25.00 O ATOM 477 CB GLN A 33 5.663 10.864 -2.752 1.00 25.00 C ATOM 478 CG GLN A 33 4.512 9.989 -3.260 1.00 25.00 C ATOM 479 CD GLN A 33 4.593 8.582 -2.716 1.00 25.00 C ATOM 480 OE1 GLN A 33 5.506 7.838 -3.025 1.00 25.00 O ATOM 481 NE2 GLN A 33 3.637 8.211 -1.905 1.00 25.00 N ATOM 0 H GLN A 33 7.811 9.616 -3.837 1.00 25.00 H new ATOM 0 HA GLN A 33 5.970 11.873 -4.563 1.00 25.00 H new ATOM 0 HB2 GLN A 33 6.236 10.303 -2.014 1.00 25.00 H new ATOM 0 HB3 GLN A 33 5.249 11.733 -2.241 1.00 25.00 H new ATOM 0 HG2 GLN A 33 3.561 10.436 -2.971 1.00 25.00 H new ATOM 0 HG3 GLN A 33 4.532 9.959 -4.349 1.00 25.00 H new ATOM 0 HE21 GLN A 33 2.888 8.862 -1.668 1.00 25.00 H new ATOM 0 HE22 GLN A 33 3.640 7.271 -1.509 1.00 25.00 H new ATOM 490 N GLN A 34 7.906 13.366 -3.956 1.00 25.00 N ATOM 491 CA GLN A 34 9.030 14.246 -3.654 1.00 25.00 C ATOM 492 C GLN A 34 8.523 15.667 -3.597 1.00 25.00 C ATOM 493 O GLN A 34 7.345 15.908 -3.823 1.00 25.00 O ATOM 494 CB GLN A 34 10.121 14.115 -4.720 1.00 25.00 C ATOM 495 CG GLN A 34 10.848 12.773 -4.683 1.00 25.00 C ATOM 496 CD GLN A 34 12.081 12.757 -5.562 1.00 25.00 C ATOM 497 OE1 GLN A 34 13.055 13.431 -5.287 1.00 25.00 O ATOM 498 NE2 GLN A 34 12.047 11.976 -6.611 1.00 25.00 N ATOM 0 H GLN A 34 7.296 13.709 -4.698 1.00 25.00 H new ATOM 0 HA GLN A 34 9.466 13.966 -2.695 1.00 25.00 H new ATOM 0 HB2 GLN A 34 9.674 14.251 -5.705 1.00 25.00 H new ATOM 0 HB3 GLN A 34 10.847 14.917 -4.586 1.00 25.00 H new ATOM 0 HG2 GLN A 34 11.135 12.547 -3.656 1.00 25.00 H new ATOM 0 HG3 GLN A 34 10.167 11.985 -5.004 1.00 25.00 H new ATOM 0 HE21 GLN A 34 11.212 11.425 -6.810 1.00 25.00 H new ATOM 0 HE22 GLN A 34 12.856 11.918 -7.230 1.00 25.00 H new ATOM 507 N SER A 35 9.402 16.599 -3.273 1.00 25.00 N ATOM 508 CA SER A 35 9.028 17.995 -3.110 1.00 25.00 C ATOM 509 C SER A 35 9.872 18.917 -3.962 1.00 25.00 C ATOM 510 O SER A 35 10.895 18.514 -4.503 1.00 25.00 O ATOM 511 CB SER A 35 9.174 18.383 -1.636 1.00 25.00 C ATOM 512 OG SER A 35 10.513 18.205 -1.204 1.00 25.00 O ATOM 0 H SER A 35 10.392 16.412 -3.116 1.00 25.00 H new ATOM 0 HA SER A 35 7.994 18.105 -3.436 1.00 25.00 H new ATOM 0 HB2 SER A 35 8.876 19.422 -1.497 1.00 25.00 H new ATOM 0 HB3 SER A 35 8.505 17.775 -1.026 1.00 25.00 H new ATOM 0 HG SER A 35 10.589 18.459 -0.261 1.00 25.00 H new ATOM 518 N CYS A 36 9.434 20.164 -4.042 1.00 25.00 N ATOM 519 CA CYS A 36 10.195 21.240 -4.667 1.00 25.00 C ATOM 520 C CYS A 36 10.845 22.018 -3.510 1.00 25.00 C ATOM 521 O CYS A 36 10.163 22.782 -2.832 1.00 25.00 O ATOM 522 CB CYS A 36 9.252 22.152 -5.456 1.00 25.00 C ATOM 523 SG CYS A 36 8.577 21.398 -6.970 1.00 25.00 S ATOM 0 H CYS A 36 8.532 20.463 -3.672 1.00 25.00 H new ATOM 0 HA CYS A 36 10.943 20.860 -5.363 1.00 25.00 H new ATOM 0 HB2 CYS A 36 8.425 22.446 -4.810 1.00 25.00 H new ATOM 0 HB3 CYS A 36 9.786 23.063 -5.725 1.00 25.00 H new ATOM 528 N PRO A 37 12.132 21.747 -3.198 1.00 25.00 N ATOM 529 CA PRO A 37 12.709 22.362 -1.996 1.00 25.00 C ATOM 530 C PRO A 37 13.281 23.788 -2.172 1.00 25.00 C ATOM 531 O PRO A 37 12.562 24.771 -2.052 1.00 25.00 O ATOM 532 CB PRO A 37 13.784 21.343 -1.600 1.00 25.00 C ATOM 533 CG PRO A 37 14.282 20.811 -2.911 1.00 25.00 C ATOM 534 CD PRO A 37 13.084 20.811 -3.834 1.00 25.00 C ATOM 0 HA PRO A 37 11.947 22.543 -1.238 1.00 25.00 H new ATOM 0 HB2 PRO A 37 14.586 21.811 -1.029 1.00 25.00 H new ATOM 0 HB3 PRO A 37 13.371 20.549 -0.978 1.00 25.00 H new ATOM 0 HG2 PRO A 37 15.082 21.435 -3.308 1.00 25.00 H new ATOM 0 HG3 PRO A 37 14.688 19.806 -2.797 1.00 25.00 H new ATOM 0 HD2 PRO A 37 13.355 21.140 -4.837 1.00 25.00 H new ATOM 0 HD3 PRO A 37 12.656 19.813 -3.930 1.00 25.00 H new ATOM 542 N THR A 38 14.584 23.912 -2.378 1.00 25.00 N ATOM 543 CA THR A 38 15.244 25.199 -2.392 1.00 25.00 C ATOM 544 C THR A 38 14.962 26.006 -3.642 1.00 25.00 C ATOM 545 O THR A 38 15.388 25.645 -4.736 1.00 25.00 O ATOM 546 CB THR A 38 16.745 24.964 -2.329 1.00 25.00 C ATOM 547 OG1 THR A 38 17.061 23.804 -3.109 1.00 25.00 O ATOM 548 CG2 THR A 38 17.189 24.715 -0.905 1.00 25.00 C ATOM 0 H THR A 38 15.208 23.122 -2.539 1.00 25.00 H new ATOM 0 HA THR A 38 14.865 25.762 -1.539 1.00 25.00 H new ATOM 0 HB THR A 38 17.255 25.848 -2.713 1.00 25.00 H new ATOM 0 HG1 THR A 38 16.665 23.892 -4.001 1.00 25.00 H new ATOM 0 HG21 THR A 38 18.266 24.549 -0.883 1.00 25.00 H new ATOM 0 HG22 THR A 38 16.943 25.581 -0.290 1.00 25.00 H new ATOM 0 HG23 THR A 38 16.679 23.835 -0.513 1.00 25.00 H new ATOM 556 N GLY A 39 14.284 27.131 -3.459 1.00 25.00 N ATOM 557 CA GLY A 39 14.049 28.059 -4.556 1.00 25.00 C ATOM 558 C GLY A 39 13.040 27.568 -5.575 1.00 25.00 C ATOM 559 O GLY A 39 12.957 28.125 -6.667 1.00 25.00 O ATOM 0 H GLY A 39 13.889 27.422 -2.565 1.00 25.00 H new ATOM 0 HA2 GLY A 39 13.704 29.009 -4.147 1.00 25.00 H new ATOM 0 HA3 GLY A 39 14.995 28.254 -5.062 1.00 25.00 H new ATOM 563 N LEU A 40 12.320 26.499 -5.258 1.00 25.00 N ATOM 564 CA LEU A 40 11.428 25.859 -6.225 1.00 25.00 C ATOM 565 C LEU A 40 9.999 25.747 -5.700 1.00 25.00 C ATOM 566 O LEU A 40 9.768 25.679 -4.499 1.00 25.00 O ATOM 567 CB LEU A 40 11.956 24.453 -6.553 1.00 25.00 C ATOM 568 CG LEU A 40 13.311 24.348 -7.275 1.00 25.00 C ATOM 569 CD1 LEU A 40 13.871 22.937 -7.115 1.00 25.00 C ATOM 570 CD2 LEU A 40 13.176 24.677 -8.756 1.00 25.00 C ATOM 0 H LEU A 40 12.334 26.055 -4.340 1.00 25.00 H new ATOM 0 HA LEU A 40 11.409 26.481 -7.120 1.00 25.00 H new ATOM 0 HB2 LEU A 40 12.030 23.896 -5.619 1.00 25.00 H new ATOM 0 HB3 LEU A 40 11.209 23.949 -7.166 1.00 25.00 H new ATOM 0 HG LEU A 40 13.991 25.071 -6.825 1.00 25.00 H new ATOM 0 HD11 LEU A 40 14.830 22.866 -7.627 1.00 25.00 H new ATOM 0 HD12 LEU A 40 14.008 22.718 -6.056 1.00 25.00 H new ATOM 0 HD13 LEU A 40 13.175 22.218 -7.547 1.00 25.00 H new ATOM 0 HD21 LEU A 40 14.150 24.594 -9.237 1.00 25.00 H new ATOM 0 HD22 LEU A 40 12.480 23.979 -9.222 1.00 25.00 H new ATOM 0 HD23 LEU A 40 12.801 25.694 -8.870 1.00 25.00 H new ATOM 582 N VAL A 41 9.052 25.704 -6.628 1.00 25.00 N ATOM 583 CA VAL A 41 7.626 25.552 -6.332 1.00 25.00 C ATOM 584 C VAL A 41 7.027 24.590 -7.365 1.00 25.00 C ATOM 585 O VAL A 41 7.608 24.381 -8.433 1.00 25.00 O ATOM 586 CB VAL A 41 6.864 26.923 -6.416 1.00 25.00 C ATOM 587 CG1 VAL A 41 7.357 27.881 -5.320 1.00 25.00 C ATOM 588 CG2 VAL A 41 7.040 27.583 -7.803 1.00 25.00 C ATOM 0 H VAL A 41 9.252 25.775 -7.626 1.00 25.00 H new ATOM 0 HA VAL A 41 7.519 25.170 -5.317 1.00 25.00 H new ATOM 0 HB VAL A 41 5.804 26.719 -6.266 1.00 25.00 H new ATOM 0 HG11 VAL A 41 6.818 28.826 -5.393 1.00 25.00 H new ATOM 0 HG12 VAL A 41 7.178 27.436 -4.341 1.00 25.00 H new ATOM 0 HG13 VAL A 41 8.424 28.061 -5.447 1.00 25.00 H new ATOM 0 HG21 VAL A 41 6.500 28.530 -7.827 1.00 25.00 H new ATOM 0 HG22 VAL A 41 8.099 27.764 -7.988 1.00 25.00 H new ATOM 0 HG23 VAL A 41 6.645 26.921 -8.574 1.00 25.00 H new ATOM 598 N PHE A 42 5.863 24.029 -7.068 1.00 25.00 N ATOM 599 CA PHE A 42 5.169 23.173 -8.030 1.00 25.00 C ATOM 600 C PHE A 42 4.193 24.042 -8.816 1.00 25.00 C ATOM 601 O PHE A 42 3.465 24.844 -8.240 1.00 25.00 O ATOM 602 CB PHE A 42 4.419 22.039 -7.315 1.00 25.00 C ATOM 603 CG PHE A 42 3.594 21.178 -8.243 1.00 25.00 C ATOM 604 CD1 PHE A 42 4.179 20.572 -9.374 1.00 25.00 C ATOM 605 CD2 PHE A 42 2.222 20.977 -8.002 1.00 25.00 C ATOM 606 CE1 PHE A 42 3.401 19.789 -10.263 1.00 25.00 C ATOM 607 CE2 PHE A 42 1.436 20.181 -8.878 1.00 25.00 C ATOM 608 CZ PHE A 42 2.028 19.588 -10.011 1.00 25.00 C ATOM 0 H PHE A 42 5.380 24.147 -6.178 1.00 25.00 H new ATOM 0 HA PHE A 42 5.892 22.712 -8.702 1.00 25.00 H new ATOM 0 HB2 PHE A 42 5.141 21.409 -6.795 1.00 25.00 H new ATOM 0 HB3 PHE A 42 3.766 22.469 -6.556 1.00 25.00 H new ATOM 0 HD1 PHE A 42 5.233 20.706 -9.565 1.00 25.00 H new ATOM 0 HD2 PHE A 42 1.760 21.434 -7.139 1.00 25.00 H new ATOM 0 HE1 PHE A 42 3.860 19.346 -11.134 1.00 25.00 H new ATOM 0 HE2 PHE A 42 0.386 20.031 -8.676 1.00 25.00 H new ATOM 0 HZ PHE A 42 1.435 18.984 -10.681 1.00 25.00 H new ATOM 618 N SER A 43 4.199 23.897 -10.132 1.00 25.00 N ATOM 619 CA SER A 43 3.320 24.667 -11.009 1.00 25.00 C ATOM 620 C SER A 43 2.280 23.744 -11.629 1.00 25.00 C ATOM 621 O SER A 43 2.566 22.997 -12.567 1.00 25.00 O ATOM 622 CB SER A 43 4.140 25.351 -12.102 1.00 25.00 C ATOM 623 OG SER A 43 3.300 26.102 -12.962 1.00 25.00 O ATOM 0 H SER A 43 4.810 23.245 -10.624 1.00 25.00 H new ATOM 0 HA SER A 43 2.811 25.434 -10.425 1.00 25.00 H new ATOM 0 HB2 SER A 43 4.884 26.006 -11.649 1.00 25.00 H new ATOM 0 HB3 SER A 43 4.683 24.602 -12.679 1.00 25.00 H new ATOM 0 HG SER A 43 3.843 26.534 -13.654 1.00 25.00 H new ATOM 629 N ASN A 44 1.069 23.787 -11.089 1.00 25.00 N ATOM 630 CA ASN A 44 -0.019 22.898 -11.515 1.00 25.00 C ATOM 631 C ASN A 44 -0.446 23.102 -12.970 1.00 25.00 C ATOM 632 O ASN A 44 -1.098 22.234 -13.553 1.00 25.00 O ATOM 633 CB ASN A 44 -1.259 23.112 -10.630 1.00 25.00 C ATOM 634 CG ASN A 44 -1.037 22.701 -9.195 1.00 25.00 C ATOM 635 OD1 ASN A 44 -0.172 23.217 -8.519 1.00 25.00 O ATOM 636 ND2 ASN A 44 -1.840 21.786 -8.721 1.00 25.00 N ATOM 0 H ASN A 44 0.808 24.435 -10.346 1.00 25.00 H new ATOM 0 HA ASN A 44 0.377 21.887 -11.417 1.00 25.00 H new ATOM 0 HB2 ASN A 44 -1.544 24.164 -10.661 1.00 25.00 H new ATOM 0 HB3 ASN A 44 -2.094 22.544 -11.040 1.00 25.00 H new ATOM 0 HD21 ASN A 44 -1.751 21.482 -7.751 1.00 25.00 H new ATOM 0 HD22 ASN A 44 -2.556 21.375 -9.321 1.00 25.00 H new ATOM 643 N SER A 45 -0.115 24.242 -13.556 1.00 25.00 N ATOM 644 CA SER A 45 -0.504 24.522 -14.934 1.00 25.00 C ATOM 645 C SER A 45 0.296 23.669 -15.922 1.00 25.00 C ATOM 646 O SER A 45 -0.284 22.989 -16.767 1.00 25.00 O ATOM 647 CB SER A 45 -0.287 26.002 -15.235 1.00 25.00 C ATOM 648 OG SER A 45 0.983 26.416 -14.762 1.00 25.00 O ATOM 0 H SER A 45 0.418 24.985 -13.105 1.00 25.00 H new ATOM 0 HA SER A 45 -1.559 24.272 -15.049 1.00 25.00 H new ATOM 0 HB2 SER A 45 -0.358 26.177 -16.309 1.00 25.00 H new ATOM 0 HB3 SER A 45 -1.070 26.595 -14.763 1.00 25.00 H new ATOM 0 HG SER A 45 1.112 27.367 -14.962 1.00 25.00 H new ATOM 654 N CYS A 46 1.618 23.696 -15.801 1.00 25.00 N ATOM 655 CA CYS A 46 2.499 22.988 -16.736 1.00 25.00 C ATOM 656 C CYS A 46 3.024 21.665 -16.178 1.00 25.00 C ATOM 657 O CYS A 46 3.714 20.936 -16.875 1.00 25.00 O ATOM 658 CB CYS A 46 3.671 23.892 -17.116 1.00 25.00 C ATOM 659 SG CYS A 46 4.841 24.213 -15.760 1.00 25.00 S ATOM 0 H CYS A 46 2.109 24.201 -15.064 1.00 25.00 H new ATOM 0 HA CYS A 46 1.904 22.744 -17.616 1.00 25.00 H new ATOM 0 HB2 CYS A 46 4.211 23.437 -17.946 1.00 25.00 H new ATOM 0 HB3 CYS A 46 3.279 24.844 -17.475 1.00 25.00 H new ATOM 664 N LYS A 47 2.652 21.366 -14.935 1.00 25.00 N ATOM 665 CA LYS A 47 3.008 20.109 -14.232 1.00 25.00 C ATOM 666 C LYS A 47 4.520 20.077 -14.036 1.00 25.00 C ATOM 667 O LYS A 47 5.154 19.032 -14.089 1.00 25.00 O ATOM 668 CB LYS A 47 2.496 18.833 -14.960 1.00 25.00 C ATOM 669 CG LYS A 47 0.976 18.567 -14.845 1.00 25.00 C ATOM 670 CD LYS A 47 0.163 19.726 -15.367 1.00 25.00 C ATOM 671 CE LYS A 47 -1.293 19.403 -15.594 1.00 25.00 C ATOM 672 NZ LYS A 47 -2.001 20.679 -15.959 1.00 25.00 N ATOM 0 H LYS A 47 2.084 21.994 -14.367 1.00 25.00 H new ATOM 0 HA LYS A 47 2.506 20.102 -13.265 1.00 25.00 H new ATOM 0 HB2 LYS A 47 2.755 18.909 -16.016 1.00 25.00 H new ATOM 0 HB3 LYS A 47 3.030 17.970 -14.562 1.00 25.00 H new ATOM 0 HG2 LYS A 47 0.722 17.665 -15.402 1.00 25.00 H new ATOM 0 HG3 LYS A 47 0.717 18.382 -13.802 1.00 25.00 H new ATOM 0 HD2 LYS A 47 0.235 20.554 -14.661 1.00 25.00 H new ATOM 0 HD3 LYS A 47 0.599 20.068 -16.305 1.00 25.00 H new ATOM 0 HE2 LYS A 47 -1.400 18.667 -16.390 1.00 25.00 H new ATOM 0 HE3 LYS A 47 -1.731 18.968 -14.696 1.00 25.00 H new ATOM 0 HZ1 LYS A 47 -2.631 20.507 -16.768 1.00 25.00 H new ATOM 0 HZ2 LYS A 47 -2.562 21.009 -15.148 1.00 25.00 H new ATOM 0 HZ3 LYS A 47 -1.300 21.404 -16.213 1.00 25.00 H new ATOM 686 N CYS A 48 5.084 21.252 -13.804 1.00 25.00 N ATOM 687 CA CYS A 48 6.520 21.403 -13.621 1.00 25.00 C ATOM 688 C CYS A 48 6.857 21.641 -12.162 1.00 25.00 C ATOM 689 O CYS A 48 6.067 22.230 -11.433 1.00 25.00 O ATOM 690 CB CYS A 48 7.027 22.627 -14.396 1.00 25.00 C ATOM 691 SG CYS A 48 6.313 22.846 -16.053 1.00 25.00 S ATOM 0 H CYS A 48 4.562 22.126 -13.737 1.00 25.00 H new ATOM 0 HA CYS A 48 6.988 20.486 -13.979 1.00 25.00 H new ATOM 0 HB2 CYS A 48 6.819 23.521 -13.808 1.00 25.00 H new ATOM 0 HB3 CYS A 48 8.110 22.553 -14.492 1.00 25.00 H new ATOM 696 N CYS A 49 8.087 21.336 -11.789 1.00 25.00 N ATOM 697 CA CYS A 49 8.667 21.847 -10.555 1.00 25.00 C ATOM 698 C CYS A 49 9.571 22.935 -11.124 1.00 25.00 C ATOM 699 O CYS A 49 10.341 22.658 -12.042 1.00 25.00 O ATOM 700 CB CYS A 49 9.465 20.766 -9.818 1.00 25.00 C ATOM 701 SG CYS A 49 10.170 21.321 -8.231 1.00 25.00 S ATOM 0 H CYS A 49 8.709 20.732 -12.326 1.00 25.00 H new ATOM 0 HA CYS A 49 7.948 22.191 -9.812 1.00 25.00 H new ATOM 0 HB2 CYS A 49 8.816 19.910 -9.636 1.00 25.00 H new ATOM 0 HB3 CYS A 49 10.274 20.422 -10.463 1.00 25.00 H new ATOM 706 N THR A 50 9.378 24.174 -10.710 1.00 25.00 N ATOM 707 CA THR A 50 10.037 25.310 -11.361 1.00 25.00 C ATOM 708 C THR A 50 10.467 26.327 -10.321 1.00 25.00 C ATOM 709 O THR A 50 10.084 26.221 -9.165 1.00 25.00 O ATOM 710 CB THR A 50 9.088 25.963 -12.407 1.00 25.00 C ATOM 711 OG1 THR A 50 9.813 26.909 -13.197 1.00 25.00 O ATOM 712 CG2 THR A 50 7.917 26.679 -11.741 1.00 25.00 C ATOM 0 H THR A 50 8.773 24.427 -9.929 1.00 25.00 H new ATOM 0 HA THR A 50 10.923 24.950 -11.884 1.00 25.00 H new ATOM 0 HB THR A 50 8.695 25.162 -13.033 1.00 25.00 H new ATOM 0 HG1 THR A 50 9.211 27.316 -13.855 1.00 25.00 H new ATOM 0 HG21 THR A 50 7.278 27.121 -12.506 1.00 25.00 H new ATOM 0 HG22 THR A 50 7.339 25.964 -11.155 1.00 25.00 H new ATOM 0 HG23 THR A 50 8.295 27.464 -11.086 1.00 25.00 H new ATOM 720 N TRP A 51 11.290 27.285 -10.720 1.00 25.00 N ATOM 721 CA TRP A 51 11.796 28.303 -9.805 1.00 25.00 C ATOM 722 C TRP A 51 10.679 29.171 -9.248 1.00 25.00 C ATOM 723 O TRP A 51 9.666 29.401 -9.901 1.00 25.00 O ATOM 724 CB TRP A 51 12.838 29.168 -10.506 1.00 25.00 C ATOM 725 CG TRP A 51 14.034 28.366 -10.916 1.00 25.00 C ATOM 726 CD1 TRP A 51 14.897 27.707 -10.101 1.00 25.00 C ATOM 727 CD2 TRP A 51 14.512 28.122 -12.255 1.00 25.00 C ATOM 728 NE1 TRP A 51 15.870 27.066 -10.810 1.00 25.00 N ATOM 729 CE2 TRP A 51 15.670 27.296 -12.143 1.00 25.00 C ATOM 730 CE3 TRP A 51 14.083 28.521 -13.537 1.00 25.00 C ATOM 731 CZ2 TRP A 51 16.399 26.861 -13.269 1.00 25.00 C ATOM 732 CZ3 TRP A 51 14.819 28.089 -14.675 1.00 25.00 C ATOM 733 CH2 TRP A 51 15.970 27.259 -14.523 1.00 25.00 C ATOM 0 H TRP A 51 11.625 27.381 -11.679 1.00 25.00 H new ATOM 0 HA TRP A 51 12.261 27.789 -8.964 1.00 25.00 H new ATOM 0 HB2 TRP A 51 12.393 29.634 -11.385 1.00 25.00 H new ATOM 0 HB3 TRP A 51 13.150 29.974 -9.841 1.00 25.00 H new ATOM 0 HD1 TRP A 51 14.822 27.692 -9.024 1.00 25.00 H new ATOM 0 HE1 TRP A 51 16.624 26.506 -10.411 1.00 25.00 H new ATOM 0 HE3 TRP A 51 13.209 29.145 -13.653 1.00 25.00 H new ATOM 0 HZ2 TRP A 51 17.270 26.233 -13.156 1.00 25.00 H new ATOM 0 HZ3 TRP A 51 14.504 28.392 -15.663 1.00 25.00 H new ATOM 0 HH2 TRP A 51 16.514 26.937 -15.399 1.00 25.00 H new