USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=13 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 Set 1.1: A 6 ASN : amide:sc= -1.54 K(o=-0.4,f=-8.8!) USER MOD Set 1.2: A 8 THR OG1 : rot 95:sc= 1.13 USER MOD Set 2.1: A 2 SER OG : rot -86:sc= 2.18 USER MOD Set 2.2: A 13 TYR OH : rot 122:sc= -0.935 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= 0.437 X(o=0.44,f=0.021) USER MOD Single : A 15 THR OG1 : rot 180:sc= -1.06 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0687 USER MOD Single : A 24 GLN : amide:sc= -0.225 K(o=-0.23,f=-2.3!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 69:sc= -1.52 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot -57:sc= 0.00905 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0541 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 2 1.930 2.068 3.496 1.00 0.00 N ATOM 26 CA SER A 2 2.261 0.733 3.024 1.00 0.00 C ATOM 27 C SER A 2 3.470 0.766 2.097 1.00 0.00 C ATOM 28 O SER A 2 3.862 1.829 1.606 1.00 0.00 O ATOM 29 CB SER A 2 1.066 0.128 2.308 1.00 0.00 C ATOM 30 OG SER A 2 0.709 -1.049 2.900 1.00 0.00 O ATOM 0 HA SER A 2 2.513 0.115 3.886 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.228 0.824 2.331 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.309 -0.043 1.259 1.00 0.00 H new ATOM 0 HG SER A 2 1.235 -1.781 2.515 1.00 0.00 H new ATOM 36 N CYS A 3 4.069 -0.321 1.871 1.00 0.00 N ATOM 37 CA CYS A 3 5.240 -0.422 1.003 1.00 0.00 C ATOM 38 C CYS A 3 4.845 -0.884 -0.317 1.00 0.00 C ATOM 39 O CYS A 3 4.709 -2.079 -0.563 1.00 0.00 O ATOM 40 CB CYS A 3 6.255 -1.385 1.616 1.00 0.00 C ATOM 41 SG CYS A 3 7.773 -0.581 2.215 1.00 0.00 S ATOM 0 H CYS A 3 3.782 -1.212 2.277 1.00 0.00 H new ATOM 0 HA CYS A 3 5.698 0.562 0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.784 -1.913 2.446 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.523 -2.135 0.872 1.00 0.00 H new ATOM 46 N CYS A 4 4.670 0.027 -1.214 1.00 0.00 N ATOM 47 CA CYS A 4 4.293 -0.233 -2.591 1.00 0.00 C ATOM 48 C CYS A 4 5.506 -0.173 -3.516 1.00 0.00 C ATOM 49 O CYS A 4 6.503 0.411 -3.200 1.00 0.00 O ATOM 50 CB CYS A 4 3.212 0.655 -3.079 1.00 0.00 C ATOM 51 SG CYS A 4 1.527 0.218 -2.545 1.00 0.00 S ATOM 0 H CYS A 4 4.787 1.020 -1.014 1.00 0.00 H new ATOM 0 HA CYS A 4 3.891 -1.246 -2.608 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.426 1.672 -2.749 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.237 0.662 -4.169 1.00 0.00 H new ATOM 56 N PRO A 5 5.444 -0.844 -4.678 1.00 0.00 N ATOM 57 CA PRO A 5 6.543 -0.853 -5.652 1.00 0.00 C ATOM 58 C PRO A 5 6.929 0.463 -6.115 1.00 0.00 C ATOM 59 O PRO A 5 7.994 0.964 -5.768 1.00 0.00 O ATOM 60 CB PRO A 5 5.984 -1.680 -6.821 1.00 0.00 C ATOM 61 CG PRO A 5 4.508 -1.716 -6.614 1.00 0.00 C ATOM 62 CD PRO A 5 4.299 -1.643 -5.132 1.00 0.00 C ATOM 0 HA PRO A 5 7.451 -1.258 -5.204 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.235 -1.225 -7.779 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.404 -2.686 -6.826 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.022 -0.881 -7.118 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.078 -2.630 -7.025 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.350 -1.169 -4.881 1.00 0.00 H new ATOM 0 HD3 PRO A 5 4.291 -2.633 -4.676 1.00 0.00 H new ATOM 70 N ASN A 6 6.048 1.082 -6.898 1.00 0.00 N ATOM 71 CA ASN A 6 6.304 2.425 -7.402 1.00 0.00 C ATOM 72 C ASN A 6 5.100 3.336 -7.186 1.00 0.00 C ATOM 73 O ASN A 6 4.033 2.880 -6.784 1.00 0.00 O ATOM 74 CB ASN A 6 6.659 2.374 -8.890 1.00 0.00 C ATOM 75 CG ASN A 6 5.495 1.941 -9.756 1.00 0.00 C ATOM 76 OD1 ASN A 6 4.946 2.732 -10.526 1.00 0.00 O ATOM 77 ND2 ASN A 6 5.112 0.670 -9.646 1.00 0.00 N ATOM 0 H ASN A 6 5.159 0.678 -7.194 1.00 0.00 H new ATOM 0 HA ASN A 6 7.146 2.836 -6.845 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.999 3.358 -9.212 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.491 1.686 -9.037 1.00 0.00 H new ATOM 0 HD21 ASN A 6 4.338 0.320 -10.211 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.592 0.047 -8.997 1.00 0.00 H new ATOM 84 N THR A 7 5.290 4.629 -7.435 1.00 0.00 N ATOM 85 CA THR A 7 4.227 5.620 -7.259 1.00 0.00 C ATOM 86 C THR A 7 2.913 5.140 -7.863 1.00 0.00 C ATOM 87 O THR A 7 1.833 5.531 -7.409 1.00 0.00 O ATOM 88 CB THR A 7 4.636 6.949 -7.889 1.00 0.00 C ATOM 89 OG1 THR A 7 5.916 7.348 -7.442 1.00 0.00 O ATOM 90 CG2 THR A 7 3.672 8.075 -7.578 1.00 0.00 C ATOM 0 H THR A 7 6.174 5.019 -7.761 1.00 0.00 H new ATOM 0 HA THR A 7 4.075 5.760 -6.189 1.00 0.00 H new ATOM 0 HB THR A 7 4.635 6.770 -8.964 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.157 8.201 -7.860 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.018 8.992 -8.054 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.682 7.821 -7.956 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.621 8.223 -6.499 1.00 0.00 H new ATOM 98 N THR A 8 3.002 4.295 -8.877 1.00 0.00 N ATOM 99 CA THR A 8 1.819 3.763 -9.534 1.00 0.00 C ATOM 100 C THR A 8 1.008 2.926 -8.561 1.00 0.00 C ATOM 101 O THR A 8 -0.128 3.082 -8.458 1.00 0.00 O ATOM 102 CB THR A 8 2.212 2.923 -10.752 1.00 0.00 C ATOM 103 OG1 THR A 8 2.970 3.689 -11.668 1.00 0.00 O ATOM 104 CG2 THR A 8 1.023 2.361 -11.499 1.00 0.00 C ATOM 0 H THR A 8 3.885 3.962 -9.264 1.00 0.00 H new ATOM 0 HA THR A 8 1.208 4.600 -9.873 1.00 0.00 H new ATOM 0 HB THR A 8 2.797 2.094 -10.353 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.925 3.549 -11.499 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.371 1.776 -12.350 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.444 1.722 -10.833 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.396 3.179 -11.853 1.00 0.00 H new ATOM 112 N GLY A 9 1.689 2.046 -7.843 1.00 0.00 N ATOM 113 CA GLY A 9 1.018 1.203 -6.875 1.00 0.00 C ATOM 114 C GLY A 9 0.273 2.015 -5.841 1.00 0.00 C ATOM 115 O GLY A 9 -0.778 1.692 -5.488 1.00 0.00 O ATOM 0 H GLY A 9 2.696 1.900 -7.913 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.320 0.543 -7.390 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.750 0.567 -6.378 1.00 0.00 H new ATOM 119 N ARG A 10 0.897 3.084 -5.375 1.00 0.00 N ATOM 120 CA ARG A 10 0.275 3.957 -4.397 1.00 0.00 C ATOM 121 C ARG A 10 -0.986 4.464 -4.923 1.00 0.00 C ATOM 122 O ARG A 10 -1.891 4.784 -4.154 1.00 0.00 O ATOM 123 CB ARG A 10 1.186 5.139 -4.064 1.00 0.00 C ATOM 124 CG ARG A 10 2.077 4.889 -2.855 1.00 0.00 C ATOM 125 CD ARG A 10 1.270 4.831 -1.572 1.00 0.00 C ATOM 126 NE ARG A 10 1.386 6.071 -0.801 1.00 0.00 N ATOM 127 CZ ARG A 10 0.775 6.281 0.285 1.00 0.00 C ATOM 128 NH1 ARG A 10 0.045 5.340 0.807 1.00 0.00 N ATOM 129 NH2 ARG A 10 0.940 7.435 0.909 1.00 0.00 N ATOM 0 H ARG A 10 1.835 3.367 -5.659 1.00 0.00 H new ATOM 0 HA ARG A 10 0.098 3.380 -3.489 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.812 5.362 -4.928 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.573 6.021 -3.879 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.618 3.952 -2.988 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.823 5.681 -2.781 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.222 4.647 -1.809 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.611 3.992 -0.965 1.00 0.00 H new ATOM 0 HE ARG A 10 1.994 6.806 -1.161 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.033 4.437 0.340 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.450 5.505 1.683 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.556 8.145 0.513 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.452 7.615 1.786 1.00 0.00 H new ATOM 143 N ASN A 11 -1.105 4.510 -6.249 1.00 0.00 N ATOM 144 CA ASN A 11 -2.329 4.952 -6.890 1.00 0.00 C ATOM 145 C ASN A 11 -3.439 3.949 -6.621 1.00 0.00 C ATOM 146 O ASN A 11 -4.518 4.307 -6.159 1.00 0.00 O ATOM 147 CB ASN A 11 -2.121 5.119 -8.395 1.00 0.00 C ATOM 148 CG ASN A 11 -2.842 6.330 -8.951 1.00 0.00 C ATOM 149 OD1 ASN A 11 -3.962 6.226 -9.456 1.00 0.00 O ATOM 150 ND2 ASN A 11 -2.203 7.494 -8.857 1.00 0.00 N ATOM 0 H ASN A 11 -0.363 4.245 -6.896 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.611 5.920 -6.476 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.055 5.208 -8.603 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.472 4.224 -8.908 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.639 8.345 -9.211 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.277 7.534 -8.431 1.00 0.00 H new ATOM 157 N ILE A 12 -3.145 2.683 -6.901 1.00 0.00 N ATOM 158 CA ILE A 12 -4.107 1.611 -6.673 1.00 0.00 C ATOM 159 C ILE A 12 -4.463 1.528 -5.198 1.00 0.00 C ATOM 160 O ILE A 12 -5.634 1.441 -4.833 1.00 0.00 O ATOM 161 CB ILE A 12 -3.548 0.279 -7.131 1.00 0.00 C ATOM 162 CG1 ILE A 12 -2.991 0.363 -8.551 1.00 0.00 C ATOM 163 CG2 ILE A 12 -4.628 -0.735 -7.057 1.00 0.00 C ATOM 164 CD1 ILE A 12 -1.639 -0.224 -8.721 1.00 0.00 C ATOM 0 H ILE A 12 -2.251 2.375 -7.285 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.004 1.835 -7.251 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.721 -0.004 -6.479 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.680 -0.143 -9.228 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.959 1.410 -8.853 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.243 -1.701 -7.383 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -4.983 -0.814 -6.029 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -5.453 -0.436 -7.704 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.325 -0.119 -9.759 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.933 0.296 -8.074 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.665 -1.281 -8.455 1.00 0.00 H new ATOM 176 N TYR A 13 -3.444 1.591 -4.351 1.00 0.00 N ATOM 177 CA TYR A 13 -3.638 1.545 -2.908 1.00 0.00 C ATOM 178 C TYR A 13 -4.559 2.682 -2.478 1.00 0.00 C ATOM 179 O TYR A 13 -5.410 2.517 -1.604 1.00 0.00 O ATOM 180 CB TYR A 13 -2.296 1.660 -2.189 1.00 0.00 C ATOM 181 CG TYR A 13 -2.099 0.633 -1.096 1.00 0.00 C ATOM 182 CD1 TYR A 13 -2.068 -0.639 -1.390 1.00 0.00 C ATOM 183 CD2 TYR A 13 -1.949 1.023 0.157 1.00 0.00 C ATOM 184 CE1 TYR A 13 -1.891 -1.579 -0.388 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.767 0.117 1.143 1.00 0.00 C ATOM 186 CZ TYR A 13 -1.741 -1.167 0.831 1.00 0.00 C ATOM 187 OH TYR A 13 -1.557 -2.101 1.828 1.00 0.00 O ATOM 0 H TYR A 13 -2.470 1.675 -4.641 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.095 0.592 -2.642 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.493 1.558 -2.919 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.210 2.657 -1.758 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.180 -0.958 -2.416 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.972 2.076 0.396 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.878 -2.634 -0.618 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.645 0.436 2.167 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.711 -1.924 2.290 1.00 0.00 H new ATOM 197 N ASN A 14 -4.373 3.832 -3.115 1.00 0.00 N ATOM 198 CA ASN A 14 -5.176 5.005 -2.817 1.00 0.00 C ATOM 199 C ASN A 14 -6.613 4.809 -3.288 1.00 0.00 C ATOM 200 O ASN A 14 -7.557 5.048 -2.539 1.00 0.00 O ATOM 201 CB ASN A 14 -4.565 6.237 -3.477 1.00 0.00 C ATOM 202 CG ASN A 14 -3.894 7.155 -2.473 1.00 0.00 C ATOM 203 OD1 ASN A 14 -4.552 7.962 -1.813 1.00 0.00 O ATOM 204 ND2 ASN A 14 -2.575 7.036 -2.348 1.00 0.00 N ATOM 0 H ASN A 14 -3.671 3.974 -3.842 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.189 5.152 -1.737 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -3.835 5.922 -4.223 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.344 6.787 -4.005 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.070 7.626 -1.686 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.068 6.355 -2.914 1.00 0.00 H new ATOM 211 N THR A 15 -6.777 4.352 -4.532 1.00 0.00 N ATOM 212 CA THR A 15 -8.111 4.112 -5.073 1.00 0.00 C ATOM 213 C THR A 15 -8.865 3.141 -4.180 1.00 0.00 C ATOM 214 O THR A 15 -10.085 3.236 -4.016 1.00 0.00 O ATOM 215 CB THR A 15 -8.022 3.555 -6.498 1.00 0.00 C ATOM 216 OG1 THR A 15 -6.746 3.808 -7.056 1.00 0.00 O ATOM 217 CG2 THR A 15 -9.058 4.141 -7.429 1.00 0.00 C ATOM 0 H THR A 15 -6.012 4.144 -5.174 1.00 0.00 H new ATOM 0 HA THR A 15 -8.649 5.059 -5.105 1.00 0.00 H new ATOM 0 HB THR A 15 -8.204 2.484 -6.405 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.708 3.444 -7.965 1.00 0.00 H new ATOM 0 HG21 THR A 15 -8.942 3.706 -8.422 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.055 3.919 -7.050 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.925 5.221 -7.488 1.00 0.00 H new ATOM 225 N CYS A 16 -8.123 2.205 -3.594 1.00 0.00 N ATOM 226 CA CYS A 16 -8.690 1.215 -2.701 1.00 0.00 C ATOM 227 C CYS A 16 -9.107 1.865 -1.386 1.00 0.00 C ATOM 228 O CYS A 16 -10.276 1.830 -1.003 1.00 0.00 O ATOM 229 CB CYS A 16 -7.668 0.122 -2.467 1.00 0.00 C ATOM 230 SG CYS A 16 -7.633 -0.526 -0.787 1.00 0.00 S ATOM 0 H CYS A 16 -7.116 2.117 -3.728 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.582 0.779 -3.151 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.870 -0.699 -3.155 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.679 0.509 -2.714 1.00 0.00 H new ATOM 235 N ARG A 17 -8.137 2.462 -0.701 1.00 0.00 N ATOM 236 CA ARG A 17 -8.388 3.126 0.497 1.00 0.00 C ATOM 237 C ARG A 17 -9.593 4.057 0.414 1.00 0.00 C ATOM 238 O ARG A 17 -10.505 3.989 1.224 1.00 0.00 O ATOM 239 CB ARG A 17 -7.155 3.907 0.904 1.00 0.00 C ATOM 240 CG ARG A 17 -6.374 3.243 2.022 1.00 0.00 C ATOM 241 CD ARG A 17 -6.712 3.845 3.377 1.00 0.00 C ATOM 242 NE ARG A 17 -5.540 4.430 4.027 1.00 0.00 N ATOM 243 CZ ARG A 17 -5.470 4.707 5.323 1.00 0.00 C ATOM 244 NH1 ARG A 17 -6.502 4.453 6.117 1.00 0.00 N ATOM 245 NH2 ARG A 17 -4.367 5.238 5.830 1.00 0.00 N ATOM 0 H ARG A 17 -7.160 2.478 -0.994 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.625 2.372 1.248 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.506 4.028 0.037 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.453 4.907 1.221 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.591 2.175 2.034 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.306 3.349 1.833 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.477 4.611 3.252 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.136 3.074 4.020 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.726 4.638 3.449 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.353 4.043 5.732 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.444 4.667 7.113 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.570 5.434 5.224 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.315 5.450 6.826 1.00 0.00 H new ATOM 259 N PHE A 18 -9.586 4.925 -0.520 1.00 0.00 N ATOM 260 CA PHE A 18 -10.675 5.863 -0.718 1.00 0.00 C ATOM 261 C PHE A 18 -11.895 5.139 -1.265 1.00 0.00 C ATOM 262 O PHE A 18 -13.015 5.645 -1.190 1.00 0.00 O ATOM 263 CB PHE A 18 -10.251 6.981 -1.676 1.00 0.00 C ATOM 264 CG PHE A 18 -9.267 7.943 -1.072 1.00 0.00 C ATOM 265 CD1 PHE A 18 -8.004 7.518 -0.694 1.00 0.00 C ATOM 266 CD2 PHE A 18 -9.607 9.273 -0.894 1.00 0.00 C ATOM 267 CE1 PHE A 18 -7.101 8.402 -0.148 1.00 0.00 C ATOM 268 CE2 PHE A 18 -8.705 10.159 -0.343 1.00 0.00 C ATOM 269 CZ PHE A 18 -7.446 9.728 0.000 1.00 0.00 C ATOM 0 H PHE A 18 -8.824 5.025 -1.191 1.00 0.00 H new ATOM 0 HA PHE A 18 -10.930 6.308 0.244 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.812 6.537 -2.569 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -11.136 7.531 -1.995 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.725 6.483 -0.829 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -10.586 9.620 -1.189 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.126 8.058 0.163 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.987 11.189 -0.182 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.724 10.431 0.387 1.00 0.00 H new ATOM 279 N GLY A 19 -11.666 3.953 -1.818 1.00 0.00 N ATOM 280 CA GLY A 19 -12.752 3.177 -2.366 1.00 0.00 C ATOM 281 C GLY A 19 -13.486 2.380 -1.299 1.00 0.00 C ATOM 282 O GLY A 19 -14.630 1.973 -1.500 1.00 0.00 O ATOM 0 H GLY A 19 -10.746 3.519 -1.894 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -13.455 3.843 -2.867 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.363 2.495 -3.123 1.00 0.00 H new ATOM 286 N GLY A 20 -12.824 2.161 -0.165 1.00 0.00 N ATOM 287 CA GLY A 20 -13.424 1.417 0.836 1.00 0.00 C ATOM 288 C GLY A 20 -12.761 0.103 1.040 1.00 0.00 C ATOM 289 O GLY A 20 -13.441 -0.862 1.227 1.00 0.00 O ATOM 0 H GLY A 20 -11.885 2.501 0.042 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.400 1.981 1.768 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -14.473 1.257 0.587 1.00 0.00 H new ATOM 293 N GLY A 21 -11.433 0.090 0.987 1.00 0.00 N ATOM 294 CA GLY A 21 -10.702 -1.107 1.157 1.00 0.00 C ATOM 295 C GLY A 21 -10.227 -1.319 2.582 1.00 0.00 C ATOM 296 O GLY A 21 -11.010 -1.218 3.528 1.00 0.00 O ATOM 0 H GLY A 21 -10.859 0.917 0.825 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -11.324 -1.951 0.859 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.839 -1.096 0.491 1.00 0.00 H new ATOM 300 N SER A 22 -8.946 -1.632 2.730 1.00 0.00 N ATOM 301 CA SER A 22 -8.347 -1.882 4.041 1.00 0.00 C ATOM 302 C SER A 22 -6.852 -2.144 3.901 1.00 0.00 C ATOM 303 O SER A 22 -6.141 -1.370 3.269 1.00 0.00 O ATOM 304 CB SER A 22 -9.063 -3.065 4.713 1.00 0.00 C ATOM 305 OG SER A 22 -8.605 -3.245 6.042 1.00 0.00 O ATOM 0 H SER A 22 -8.293 -1.720 1.951 1.00 0.00 H new ATOM 0 HA SER A 22 -8.468 -1.001 4.671 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.139 -2.890 4.716 1.00 0.00 H new ATOM 0 HB3 SER A 22 -8.889 -3.975 4.138 1.00 0.00 H new ATOM 0 HG SER A 22 -9.075 -4.002 6.450 1.00 0.00 H new ATOM 311 N ARG A 23 -6.387 -3.221 4.499 1.00 0.00 N ATOM 312 CA ARG A 23 -4.978 -3.584 4.439 1.00 0.00 C ATOM 313 C ARG A 23 -4.763 -4.792 3.541 1.00 0.00 C ATOM 314 O ARG A 23 -4.062 -4.708 2.536 1.00 0.00 O ATOM 315 CB ARG A 23 -4.423 -3.857 5.838 1.00 0.00 C ATOM 316 CG ARG A 23 -3.529 -2.745 6.352 1.00 0.00 C ATOM 317 CD ARG A 23 -4.336 -1.520 6.730 1.00 0.00 C ATOM 318 NE ARG A 23 -4.686 -0.709 5.569 1.00 0.00 N ATOM 319 CZ ARG A 23 -4.972 0.511 5.638 1.00 0.00 C ATOM 320 NH1 ARG A 23 -4.955 1.143 6.806 1.00 0.00 N ATOM 321 NH2 ARG A 23 -5.273 1.172 4.534 1.00 0.00 N ATOM 0 H ARG A 23 -6.965 -3.867 5.037 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.437 -2.739 4.013 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.253 -3.997 6.530 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.860 -4.790 5.823 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.970 -3.097 7.219 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.798 -2.480 5.588 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.247 -1.831 7.241 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.766 -0.915 7.435 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.699 -1.157 4.653 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.708 0.637 7.656 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.189 2.135 6.853 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.272 0.690 3.635 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.507 2.164 4.581 1.00 0.00 H new ATOM 335 N GLN A 24 -5.373 -5.904 3.900 1.00 0.00 N ATOM 336 CA GLN A 24 -5.249 -7.112 3.095 1.00 0.00 C ATOM 337 C GLN A 24 -5.924 -6.912 1.752 1.00 0.00 C ATOM 338 O GLN A 24 -5.430 -7.362 0.724 1.00 0.00 O ATOM 339 CB GLN A 24 -5.860 -8.309 3.833 1.00 0.00 C ATOM 340 CG GLN A 24 -4.825 -9.296 4.350 1.00 0.00 C ATOM 341 CD GLN A 24 -5.339 -10.726 4.354 1.00 0.00 C ATOM 342 OE1 GLN A 24 -6.301 -11.057 3.660 1.00 0.00 O ATOM 343 NE2 GLN A 24 -4.696 -11.577 5.145 1.00 0.00 N ATOM 0 H GLN A 24 -5.954 -6.001 4.733 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.192 -7.317 2.926 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.453 -7.944 4.672 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.543 -8.829 3.162 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.930 -9.236 3.731 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -4.533 -9.015 5.362 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.904 -11.257 5.702 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.994 -12.551 5.196 1.00 0.00 H new ATOM 352 N VAL A 25 -7.055 -6.215 1.771 1.00 0.00 N ATOM 353 CA VAL A 25 -7.788 -5.935 0.560 1.00 0.00 C ATOM 354 C VAL A 25 -7.014 -4.986 -0.246 1.00 0.00 C ATOM 355 O VAL A 25 -6.978 -5.155 -1.471 1.00 0.00 O ATOM 356 CB VAL A 25 -9.182 -5.339 0.859 1.00 0.00 C ATOM 357 CG1 VAL A 25 -10.009 -5.249 -0.327 1.00 0.00 C ATOM 358 CG2 VAL A 25 -9.900 -6.162 1.919 1.00 0.00 C ATOM 0 H VAL A 25 -7.478 -5.836 2.618 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.937 -6.871 0.021 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.017 -4.327 1.229 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.978 -4.824 -0.064 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.521 -4.611 -1.063 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.152 -6.244 -0.747 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -10.880 -5.727 2.116 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.022 -7.185 1.564 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.313 -6.164 2.837 1.00 0.00 H new ATOM 368 N CYS A 26 -6.375 -4.000 0.284 1.00 0.00 N ATOM 369 CA CYS A 26 -5.577 -3.047 -0.384 1.00 0.00 C ATOM 370 C CYS A 26 -4.315 -3.734 -0.881 1.00 0.00 C ATOM 371 O CYS A 26 -3.875 -3.520 -2.011 1.00 0.00 O ATOM 372 CB CYS A 26 -5.208 -1.851 0.407 1.00 0.00 C ATOM 373 SG CYS A 26 -5.716 -0.236 -0.185 1.00 0.00 S ATOM 0 H CYS A 26 -6.405 -3.831 1.289 1.00 0.00 H new ATOM 0 HA CYS A 26 -6.192 -2.665 -1.199 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.616 -1.979 1.409 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.122 -1.841 0.504 1.00 0.00 H new ATOM 378 N ALA A 27 -3.760 -4.592 -0.033 1.00 0.00 N ATOM 379 CA ALA A 27 -2.557 -5.346 -0.384 1.00 0.00 C ATOM 380 C ALA A 27 -2.825 -6.244 -1.574 1.00 0.00 C ATOM 381 O ALA A 27 -1.969 -6.415 -2.435 1.00 0.00 O ATOM 382 CB ALA A 27 -2.068 -6.154 0.724 1.00 0.00 C ATOM 0 H ALA A 27 -4.121 -4.784 0.901 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.789 -4.614 -0.633 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.174 -6.694 0.413 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.826 -5.507 1.567 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.837 -6.866 1.022 1.00 0.00 H new ATOM 388 N SER A 28 -4.023 -6.809 -1.618 1.00 0.00 N ATOM 389 CA SER A 28 -4.406 -7.678 -2.718 1.00 0.00 C ATOM 390 C SER A 28 -4.833 -6.858 -3.932 1.00 0.00 C ATOM 391 O SER A 28 -5.066 -7.409 -5.006 1.00 0.00 O ATOM 392 CB SER A 28 -5.535 -8.617 -2.286 1.00 0.00 C ATOM 393 OG SER A 28 -5.398 -9.887 -2.887 1.00 0.00 O ATOM 0 H SER A 28 -4.743 -6.681 -0.907 1.00 0.00 H new ATOM 0 HA SER A 28 -3.540 -8.278 -2.998 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.530 -8.722 -1.201 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.497 -8.184 -2.559 1.00 0.00 H new ATOM 0 HG SER A 28 -6.130 -10.468 -2.594 1.00 0.00 H new ATOM 399 N LEU A 29 -4.932 -5.537 -3.750 1.00 0.00 N ATOM 400 CA LEU A 29 -5.324 -4.655 -4.827 1.00 0.00 C ATOM 401 C LEU A 29 -4.101 -4.065 -5.516 1.00 0.00 C ATOM 402 O LEU A 29 -4.113 -3.824 -6.722 1.00 0.00 O ATOM 403 CB LEU A 29 -6.223 -3.533 -4.294 1.00 0.00 C ATOM 404 CG LEU A 29 -7.684 -3.609 -4.738 1.00 0.00 C ATOM 405 CD1 LEU A 29 -8.572 -4.072 -3.589 1.00 0.00 C ATOM 406 CD2 LEU A 29 -8.154 -2.260 -5.274 1.00 0.00 C ATOM 0 H LEU A 29 -4.744 -5.067 -2.865 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.883 -5.238 -5.559 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.189 -3.547 -3.205 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.811 -2.576 -4.613 1.00 0.00 H new ATOM 0 HG LEU A 29 -7.759 -4.341 -5.543 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.608 -4.119 -3.926 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -8.253 -5.060 -3.258 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -8.492 -3.368 -2.761 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.196 -2.335 -5.585 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -8.062 -1.506 -4.492 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.540 -1.974 -6.128 1.00 0.00 H new ATOM 418 N SER A 30 -3.043 -3.834 -4.740 1.00 0.00 N ATOM 419 CA SER A 30 -1.809 -3.270 -5.292 1.00 0.00 C ATOM 420 C SER A 30 -0.616 -4.190 -5.055 1.00 0.00 C ATOM 421 O SER A 30 0.436 -3.844 -5.381 1.00 0.00 O ATOM 422 CB SER A 30 -1.541 -1.892 -4.672 1.00 0.00 C ATOM 423 OG SER A 30 -2.732 -1.124 -4.570 1.00 0.00 O ATOM 0 H SER A 30 -3.013 -4.025 -3.739 1.00 0.00 H new ATOM 0 HA SER A 30 -1.941 -3.166 -6.369 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.102 -2.017 -3.682 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.812 -1.355 -5.279 1.00 0.00 H new ATOM 0 HG SER A 30 -3.322 -1.523 -3.896 1.00 0.00 H new ATOM 429 N GLY A 31 -0.876 -5.367 -4.491 1.00 0.00 N ATOM 430 CA GLY A 31 0.118 -6.320 -4.232 1.00 0.00 C ATOM 431 C GLY A 31 1.229 -5.745 -3.381 1.00 0.00 C ATOM 432 O GLY A 31 2.342 -6.261 -3.392 1.00 0.00 O ATOM 0 H GLY A 31 -1.811 -5.659 -4.208 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.323 -7.179 -3.725 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.530 -6.683 -5.174 1.00 0.00 H new ATOM 436 N CYS A 32 0.926 -4.680 -2.642 1.00 0.00 N ATOM 437 CA CYS A 32 1.926 -4.049 -1.784 1.00 0.00 C ATOM 438 C CYS A 32 2.017 -4.751 -0.441 1.00 0.00 C ATOM 439 O CYS A 32 1.231 -5.661 -0.150 1.00 0.00 O ATOM 440 CB CYS A 32 1.589 -2.574 -1.571 1.00 0.00 C ATOM 441 SG CYS A 32 1.323 -1.637 -3.114 1.00 0.00 S ATOM 0 H CYS A 32 0.006 -4.240 -2.619 1.00 0.00 H new ATOM 0 HA CYS A 32 2.892 -4.130 -2.283 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.691 -2.503 -0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.397 -2.106 -1.009 1.00 0.00 H new ATOM 446 N LYS A 33 2.976 -4.325 0.277 1.00 0.00 N ATOM 447 CA LYS A 33 3.184 -4.902 1.602 1.00 0.00 C ATOM 448 C LYS A 33 2.619 -3.995 2.689 1.00 0.00 C ATOM 449 O LYS A 33 2.643 -2.768 2.566 1.00 0.00 O ATOM 450 CB LYS A 33 4.681 -5.145 1.842 1.00 0.00 C ATOM 451 CG LYS A 33 4.998 -6.550 2.321 1.00 0.00 C ATOM 452 CD LYS A 33 5.341 -7.469 1.166 1.00 0.00 C ATOM 453 CE LYS A 33 4.089 -8.040 0.522 1.00 0.00 C ATOM 454 NZ LYS A 33 4.287 -9.453 0.090 1.00 0.00 N ATOM 0 H LYS A 33 3.635 -3.595 0.006 1.00 0.00 H new ATOM 0 HA LYS A 33 2.655 -5.854 1.646 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.225 -4.954 0.917 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.044 -4.428 2.579 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.833 -6.517 3.021 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.143 -6.951 2.864 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.917 -6.920 0.421 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.973 -8.283 1.522 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.260 -7.988 1.228 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.813 -7.431 -0.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.412 -9.809 -0.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.061 -9.499 -0.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.526 -10.038 0.916 1.00 0.00 H new ATOM 468 N ILE A 34 2.117 -4.602 3.759 1.00 0.00 N ATOM 469 CA ILE A 34 1.540 -3.848 4.865 1.00 0.00 C ATOM 470 C ILE A 34 2.603 -3.504 5.900 1.00 0.00 C ATOM 471 O ILE A 34 3.386 -4.360 6.317 1.00 0.00 O ATOM 472 CB ILE A 34 0.416 -4.636 5.554 1.00 0.00 C ATOM 473 CG1 ILE A 34 -0.488 -5.176 4.507 1.00 0.00 C ATOM 474 CG2 ILE A 34 -0.226 -3.762 6.566 1.00 0.00 C ATOM 475 CD1 ILE A 34 -1.102 -4.094 3.644 1.00 0.00 C ATOM 0 H ILE A 34 2.098 -5.614 3.883 1.00 0.00 H new ATOM 0 HA ILE A 34 1.127 -2.931 4.444 1.00 0.00 H new ATOM 0 HB ILE A 34 0.779 -5.502 6.107 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.069 -5.866 3.874 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.284 -5.750 4.982 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.027 -4.309 7.064 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.515 -3.454 7.303 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.639 -2.880 6.076 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.753 -4.549 2.897 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.685 -3.417 4.269 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.311 -3.535 3.144 1.00 0.00 H new ATOM 487 N ILE A 35 2.634 -2.242 6.319 1.00 0.00 N ATOM 488 CA ILE A 35 3.600 -1.781 7.308 1.00 0.00 C ATOM 489 C ILE A 35 3.414 -2.512 8.635 1.00 0.00 C ATOM 490 O ILE A 35 2.295 -2.686 9.112 1.00 0.00 O ATOM 491 CB ILE A 35 3.477 -0.276 7.544 1.00 0.00 C ATOM 492 CG1 ILE A 35 4.548 0.143 8.526 1.00 0.00 C ATOM 493 CG2 ILE A 35 2.084 0.039 8.051 1.00 0.00 C ATOM 494 CD1 ILE A 35 5.072 1.513 8.223 1.00 0.00 C ATOM 0 H ILE A 35 1.997 -1.518 5.986 1.00 0.00 H new ATOM 0 HA ILE A 35 4.592 -1.998 6.912 1.00 0.00 H new ATOM 0 HB ILE A 35 3.623 0.282 6.619 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.142 0.124 9.537 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.368 -0.575 8.498 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.992 1.112 8.221 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.348 -0.276 7.311 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.908 -0.492 8.986 1.00 0.00 H new ATOM 0 HD11 ILE A 35 5.839 1.778 8.950 1.00 0.00 H new ATOM 0 HD12 ILE A 35 5.502 1.525 7.221 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.257 2.234 8.277 1.00 0.00 H new ATOM 506 N SER A 36 4.525 -2.938 9.229 1.00 0.00 N ATOM 507 CA SER A 36 4.491 -3.643 10.502 1.00 0.00 C ATOM 508 C SER A 36 5.330 -2.918 11.549 1.00 0.00 C ATOM 509 O SER A 36 5.883 -3.542 12.457 1.00 0.00 O ATOM 510 CB SER A 36 4.999 -5.074 10.331 1.00 0.00 C ATOM 511 OG SER A 36 4.484 -5.925 11.337 1.00 0.00 O ATOM 0 H SER A 36 5.461 -2.806 8.846 1.00 0.00 H new ATOM 0 HA SER A 36 3.457 -3.670 10.844 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.710 -5.450 9.350 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.088 -5.082 10.367 1.00 0.00 H new ATOM 0 HG SER A 36 4.723 -5.571 12.219 1.00 0.00 H new ATOM 517 N ALA A 37 5.416 -1.598 11.418 1.00 0.00 N ATOM 518 CA ALA A 37 6.190 -0.793 12.349 1.00 0.00 C ATOM 519 C ALA A 37 6.051 0.620 12.025 1.00 0.00 C ATOM 520 O ALA A 37 5.136 1.021 11.306 1.00 0.00 O ATOM 521 CB ALA A 37 7.654 -1.201 12.327 1.00 0.00 C ATOM 0 H ALA A 37 4.959 -1.066 10.677 1.00 0.00 H new ATOM 0 HA ALA A 37 5.806 -0.963 13.355 1.00 0.00 H new ATOM 0 HB1 ALA A 37 8.214 -0.585 13.031 1.00 0.00 H new ATOM 0 HB2 ALA A 37 7.744 -2.250 12.611 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.056 -1.061 11.323 1.00 0.00 H new ATOM 527 N SER A 38 6.960 1.428 12.559 1.00 0.00 N ATOM 528 CA SER A 38 6.929 2.862 12.317 1.00 0.00 C ATOM 529 C SER A 38 7.665 3.232 11.030 1.00 0.00 C ATOM 530 O SER A 38 7.892 4.411 10.754 1.00 0.00 O ATOM 531 CB SER A 38 7.535 3.612 13.502 1.00 0.00 C ATOM 532 OG SER A 38 6.544 3.961 14.451 1.00 0.00 O ATOM 0 H SER A 38 7.723 1.115 13.159 1.00 0.00 H new ATOM 0 HA SER A 38 5.886 3.155 12.201 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.295 2.992 13.978 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.035 4.513 13.147 1.00 0.00 H new ATOM 0 HG SER A 38 6.961 4.438 15.199 1.00 0.00 H new ATOM 538 N THR A 39 8.029 2.222 10.247 1.00 0.00 N ATOM 539 CA THR A 39 8.738 2.437 8.996 1.00 0.00 C ATOM 540 C THR A 39 8.304 1.418 7.948 1.00 0.00 C ATOM 541 O THR A 39 7.603 0.460 8.256 1.00 0.00 O ATOM 542 CB THR A 39 10.244 2.341 9.228 1.00 0.00 C ATOM 543 OG1 THR A 39 10.610 2.975 10.441 1.00 0.00 O ATOM 544 CG2 THR A 39 11.066 2.967 8.119 1.00 0.00 C ATOM 0 H THR A 39 7.842 1.242 10.461 1.00 0.00 H new ATOM 0 HA THR A 39 8.495 3.434 8.627 1.00 0.00 H new ATOM 0 HB THR A 39 10.459 1.273 9.260 1.00 0.00 H new ATOM 0 HG1 THR A 39 11.579 2.900 10.570 1.00 0.00 H new ATOM 0 HG21 THR A 39 12.126 2.863 8.349 1.00 0.00 H new ATOM 0 HG22 THR A 39 10.848 2.465 7.177 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.816 4.024 8.033 1.00 0.00 H new ATOM 552 N CYS A 40 8.730 1.632 6.710 1.00 0.00 N ATOM 553 CA CYS A 40 8.389 0.734 5.619 1.00 0.00 C ATOM 554 C CYS A 40 9.335 -0.398 5.586 1.00 0.00 C ATOM 555 O CYS A 40 10.553 -0.237 5.674 1.00 0.00 O ATOM 556 CB CYS A 40 8.437 1.468 4.282 1.00 0.00 C ATOM 557 SG CYS A 40 7.094 1.025 3.133 1.00 0.00 S ATOM 0 H CYS A 40 9.314 2.423 6.438 1.00 0.00 H new ATOM 0 HA CYS A 40 7.377 0.364 5.784 1.00 0.00 H new ATOM 0 HB2 CYS A 40 8.400 2.541 4.469 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.393 1.261 3.802 1.00 0.00 H new ATOM 562 N PRO A 41 8.789 -1.609 5.466 1.00 0.00 N ATOM 563 CA PRO A 41 9.598 -2.831 5.422 1.00 0.00 C ATOM 564 C PRO A 41 10.459 -2.913 4.166 1.00 0.00 C ATOM 565 O PRO A 41 10.536 -1.952 3.394 1.00 0.00 O ATOM 566 CB PRO A 41 8.555 -3.959 5.430 1.00 0.00 C ATOM 567 CG PRO A 41 7.318 -3.330 4.898 1.00 0.00 C ATOM 568 CD PRO A 41 7.344 -1.899 5.363 1.00 0.00 C ATOM 0 HA PRO A 41 10.301 -2.879 6.254 1.00 0.00 H new ATOM 0 HB2 PRO A 41 8.872 -4.797 4.809 1.00 0.00 H new ATOM 0 HB3 PRO A 41 8.400 -4.349 6.436 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.290 -3.386 3.810 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.430 -3.844 5.267 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.849 -1.235 4.654 1.00 0.00 H new ATOM 0 HD3 PRO A 41 6.839 -1.777 6.321 1.00 0.00 H new ATOM 576 N SER A 42 11.091 -4.057 3.961 1.00 0.00 N ATOM 577 CA SER A 42 11.943 -4.265 2.795 1.00 0.00 C ATOM 578 C SER A 42 11.107 -4.664 1.587 1.00 0.00 C ATOM 579 O SER A 42 11.457 -5.584 0.851 1.00 0.00 O ATOM 580 CB SER A 42 12.993 -5.334 3.089 1.00 0.00 C ATOM 581 OG SER A 42 14.189 -5.093 2.372 1.00 0.00 O ATOM 0 H SER A 42 11.032 -4.860 4.587 1.00 0.00 H new ATOM 0 HA SER A 42 12.452 -3.328 2.569 1.00 0.00 H new ATOM 0 HB2 SER A 42 13.205 -5.354 4.158 1.00 0.00 H new ATOM 0 HB3 SER A 42 12.600 -6.315 2.824 1.00 0.00 H new ATOM 0 HG SER A 42 14.843 -5.792 2.582 1.00 0.00 H new ATOM 587 N ASP A 43 10.002 -3.959 1.384 1.00 0.00 N ATOM 588 CA ASP A 43 9.113 -4.227 0.270 1.00 0.00 C ATOM 589 C ASP A 43 8.906 -2.977 -0.500 1.00 0.00 C ATOM 590 O ASP A 43 7.777 -2.576 -0.770 1.00 0.00 O ATOM 591 CB ASP A 43 7.766 -4.746 0.776 1.00 0.00 C ATOM 592 CG ASP A 43 7.920 -5.898 1.750 1.00 0.00 C ATOM 593 OD1 ASP A 43 8.052 -7.050 1.293 1.00 0.00 O ATOM 594 OD2 ASP A 43 7.917 -5.642 2.976 1.00 0.00 O ATOM 0 H ASP A 43 9.701 -3.191 1.984 1.00 0.00 H new ATOM 0 HA ASP A 43 9.562 -4.987 -0.370 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.225 -3.933 1.261 1.00 0.00 H new ATOM 0 HB3 ASP A 43 7.162 -5.069 -0.072 1.00 0.00 H new ATOM 599 N TYR A 44 10.016 -2.368 -0.926 1.00 0.00 N ATOM 600 CA TYR A 44 9.964 -1.158 -1.751 1.00 0.00 C ATOM 601 C TYR A 44 9.066 -0.110 -1.120 1.00 0.00 C ATOM 602 O TYR A 44 7.842 -0.165 -1.239 1.00 0.00 O ATOM 603 CB TYR A 44 9.474 -1.474 -3.178 1.00 0.00 C ATOM 604 CG TYR A 44 8.915 -2.867 -3.355 1.00 0.00 C ATOM 605 CD1 TYR A 44 9.757 -3.970 -3.425 1.00 0.00 C ATOM 606 CD2 TYR A 44 7.540 -3.080 -3.455 1.00 0.00 C ATOM 607 CE1 TYR A 44 9.244 -5.247 -3.590 1.00 0.00 C ATOM 608 CE2 TYR A 44 7.029 -4.353 -3.617 1.00 0.00 C ATOM 609 CZ TYR A 44 7.886 -5.434 -3.682 1.00 0.00 C ATOM 610 OH TYR A 44 7.379 -6.701 -3.844 1.00 0.00 O ATOM 0 H TYR A 44 10.960 -2.692 -0.714 1.00 0.00 H new ATOM 0 HA TYR A 44 10.978 -0.763 -1.813 1.00 0.00 H new ATOM 0 HB2 TYR A 44 8.707 -0.751 -3.453 1.00 0.00 H new ATOM 0 HB3 TYR A 44 10.304 -1.338 -3.872 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.825 -3.830 -3.350 1.00 0.00 H new ATOM 0 HD2 TYR A 44 6.866 -2.238 -3.405 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.911 -6.094 -3.646 1.00 0.00 H new ATOM 0 HE2 TYR A 44 5.962 -4.503 -3.693 1.00 0.00 H new ATOM 0 HH TYR A 44 6.401 -6.659 -3.890 1.00 0.00 H new ATOM 620 N PRO A 45 9.662 0.818 -0.449 1.00 0.00 N ATOM 621 CA PRO A 45 8.903 1.890 0.121 1.00 0.00 C ATOM 622 C PRO A 45 8.413 2.937 -0.793 1.00 0.00 C ATOM 623 O PRO A 45 8.743 4.118 -0.684 1.00 0.00 O ATOM 624 CB PRO A 45 9.921 2.504 1.075 1.00 0.00 C ATOM 625 CG PRO A 45 11.236 2.279 0.419 1.00 0.00 C ATOM 626 CD PRO A 45 11.118 0.979 -0.261 1.00 0.00 C ATOM 0 HA PRO A 45 7.976 1.500 0.541 1.00 0.00 H new ATOM 0 HB2 PRO A 45 9.731 3.566 1.227 1.00 0.00 H new ATOM 0 HB3 PRO A 45 9.881 2.030 2.056 1.00 0.00 H new ATOM 0 HG2 PRO A 45 11.462 3.074 -0.291 1.00 0.00 H new ATOM 0 HG3 PRO A 45 12.043 2.267 1.151 1.00 0.00 H new ATOM 0 HD2 PRO A 45 11.648 0.975 -1.213 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.537 0.172 0.341 1.00 0.00 H new ATOM 634 N LYS A 46 7.628 2.503 -1.767 1.00 0.00 N ATOM 635 CA LYS A 46 7.097 3.405 -2.783 1.00 0.00 C ATOM 636 C LYS A 46 5.593 3.212 -2.941 1.00 0.00 C ATOM 637 O LYS A 46 5.182 2.447 -3.835 1.00 0.00 O ATOM 638 CB LYS A 46 7.802 3.170 -4.119 1.00 0.00 C ATOM 639 CG LYS A 46 8.654 4.353 -4.571 1.00 0.00 C ATOM 640 CD LYS A 46 9.965 4.416 -3.808 1.00 0.00 C ATOM 641 CE LYS A 46 11.090 3.743 -4.576 1.00 0.00 C ATOM 642 NZ LYS A 46 12.392 4.428 -4.371 1.00 0.00 N ATOM 643 OXT LYS A 46 4.834 3.834 -2.169 1.00 0.00 O ATOM 0 H LYS A 46 7.343 1.530 -1.877 1.00 0.00 H new ATOM 0 HA LYS A 46 7.281 4.430 -2.462 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.435 2.286 -4.037 1.00 0.00 H new ATOM 0 HB3 LYS A 46 7.055 2.957 -4.883 1.00 0.00 H new ATOM 0 HG2 LYS A 46 8.857 4.270 -5.639 1.00 0.00 H new ATOM 0 HG3 LYS A 46 8.100 5.280 -4.422 1.00 0.00 H new ATOM 0 HD2 LYS A 46 10.226 5.457 -3.616 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.846 3.933 -2.838 1.00 0.00 H new ATOM 0 HE2 LYS A 46 11.174 2.703 -4.259 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.849 3.734 -5.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 13.132 3.937 -4.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 12.321 5.413 -4.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 12.636 4.414 -3.360 1.00 0.00 H new