USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 334 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 18 HIS : no HE2:sc= -3.72! C(o=-7.7!,f=-11!) USER MOD Set 1.2: A 20 THR OG1 : rot -29:sc= -1! USER MOD Set 1.3: A 35 HIS : no HD1:sc= -2.15! C(o=-7.7!,f=-14!) USER MOD Set 1.4: A 38 TYR OH : rot 180:sc= -0.851 USER MOD Set 2.1: A 16 CYS SG : rot -101:sc= -12.3! USER MOD Set 2.2: A 32 CYS SG : rot 174:sc= -11.7! USER MOD Set 3.1: A 4 HIS : no HD1:sc= -1.09 X(o=-4.9,f=-4.6) USER MOD Set 3.2: A 6 ASN : amide:sc= -3.77! K(o=-4.9!,f=-3.9) USER MOD Single : A 1 VAL N :NH3+ 167:sc= -0.0584 (180deg=-0.407) USER MOD Single : A 3 SER OG : rot 75:sc= -0.158! USER MOD Single : A 11 SER OG : rot 67:sc= 1.06 USER MOD Single : A 12 HIS : no HD1:sc= -4.05! C(o=-4.1!,f=-4.8!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.226 X(o=-0.23,f=-0.062) USER MOD Single : A 26 GLN : amide:sc= -0.113 K(o=-0.11,f=-0.65) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= -0.267 USER MOD Single : A 45 HIS : no HD1:sc= -0.155 X(o=-0.15,f=-0.0076) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.188 17.422 5.829 1.00 0.00 N ATOM 2 CA VAL A 1 9.490 16.148 5.807 1.00 0.00 C ATOM 3 C VAL A 1 8.064 16.344 6.324 1.00 0.00 C ATOM 4 O VAL A 1 7.759 15.992 7.463 1.00 0.00 O ATOM 5 CB VAL A 1 10.278 15.106 6.606 1.00 0.00 C ATOM 6 CG1 VAL A 1 10.553 15.598 8.027 1.00 0.00 C ATOM 7 CG2 VAL A 1 9.549 13.761 6.621 1.00 0.00 C ATOM 0 H1 VAL A 1 11.207 17.262 5.692 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.827 18.029 5.065 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.031 17.888 6.745 1.00 0.00 H new ATOM 0 HA VAL A 1 9.417 15.770 4.787 1.00 0.00 H new ATOM 0 HB VAL A 1 11.238 14.960 6.112 1.00 0.00 H new ATOM 0 HG11 VAL A 1 11.114 14.839 8.573 1.00 0.00 H new ATOM 0 HG12 VAL A 1 11.134 16.520 7.987 1.00 0.00 H new ATOM 0 HG13 VAL A 1 9.608 15.787 8.536 1.00 0.00 H new ATOM 0 HG21 VAL A 1 10.130 13.039 7.195 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.568 13.884 7.079 1.00 0.00 H new ATOM 0 HG23 VAL A 1 9.429 13.401 5.599 1.00 0.00 H new ATOM 17 N VAL A 2 7.227 16.903 5.463 1.00 0.00 N ATOM 18 CA VAL A 2 5.841 17.150 5.818 1.00 0.00 C ATOM 19 C VAL A 2 5.021 15.883 5.564 1.00 0.00 C ATOM 20 O VAL A 2 4.258 15.449 6.427 1.00 0.00 O ATOM 21 CB VAL A 2 5.313 18.366 5.055 1.00 0.00 C ATOM 22 CG1 VAL A 2 5.198 18.068 3.559 1.00 0.00 C ATOM 23 CG2 VAL A 2 3.973 18.833 5.626 1.00 0.00 C ATOM 0 H VAL A 2 7.483 17.192 4.519 1.00 0.00 H new ATOM 0 HA VAL A 2 5.755 17.387 6.879 1.00 0.00 H new ATOM 0 HB VAL A 2 6.031 19.177 5.180 1.00 0.00 H new ATOM 0 HG11 VAL A 2 4.820 18.949 3.040 1.00 0.00 H new ATOM 0 HG12 VAL A 2 6.180 17.807 3.163 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.512 17.235 3.406 1.00 0.00 H new ATOM 0 HG21 VAL A 2 3.620 19.699 5.065 1.00 0.00 H new ATOM 0 HG22 VAL A 2 3.243 18.027 5.547 1.00 0.00 H new ATOM 0 HG23 VAL A 2 4.099 19.106 6.674 1.00 0.00 H new ATOM 33 N SER A 3 5.205 15.326 4.377 1.00 0.00 N ATOM 34 CA SER A 3 4.493 14.118 3.998 1.00 0.00 C ATOM 35 C SER A 3 2.985 14.377 4.002 1.00 0.00 C ATOM 36 O SER A 3 2.417 14.743 5.029 1.00 0.00 O ATOM 37 CB SER A 3 4.833 12.959 4.937 1.00 0.00 C ATOM 38 OG SER A 3 5.568 13.395 6.078 1.00 0.00 O ATOM 0 H SER A 3 5.838 15.689 3.664 1.00 0.00 H new ATOM 0 HA SER A 3 4.806 13.839 2.992 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.913 12.474 5.262 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.413 12.212 4.396 1.00 0.00 H new ATOM 0 HG SER A 3 4.966 13.857 6.698 1.00 0.00 H new ATOM 44 N HIS A 4 2.379 14.176 2.839 1.00 0.00 N ATOM 45 CA HIS A 4 0.948 14.385 2.696 1.00 0.00 C ATOM 46 C HIS A 4 0.225 13.037 2.755 1.00 0.00 C ATOM 47 O HIS A 4 0.602 12.160 3.530 1.00 0.00 O ATOM 48 CB HIS A 4 0.638 15.168 1.419 1.00 0.00 C ATOM 49 CG HIS A 4 -0.562 16.077 1.533 1.00 0.00 C ATOM 50 ND1 HIS A 4 -0.506 17.431 1.252 1.00 0.00 N ATOM 51 CD2 HIS A 4 -1.849 15.813 1.898 1.00 0.00 C ATOM 52 CE1 HIS A 4 -1.711 17.949 1.444 1.00 0.00 C ATOM 53 NE2 HIS A 4 -2.542 16.943 1.844 1.00 0.00 N ATOM 0 H HIS A 4 2.853 13.871 1.989 1.00 0.00 H new ATOM 0 HA HIS A 4 0.581 14.993 3.523 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.509 15.765 1.151 1.00 0.00 H new ATOM 0 HB3 HIS A 4 0.471 14.463 0.604 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.239 14.847 2.183 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -1.987 18.984 1.308 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -3.533 17.043 2.065 1.00 0.00 H new ATOM 61 N PHE A 5 -0.799 12.915 1.924 1.00 0.00 N ATOM 62 CA PHE A 5 -1.579 11.689 1.872 1.00 0.00 C ATOM 63 C PHE A 5 -2.943 11.934 1.224 1.00 0.00 C ATOM 64 O PHE A 5 -3.826 12.536 1.835 1.00 0.00 O ATOM 65 CB PHE A 5 -1.789 11.231 3.316 1.00 0.00 C ATOM 66 CG PHE A 5 -0.979 9.990 3.699 1.00 0.00 C ATOM 67 CD1 PHE A 5 -1.110 8.844 2.979 1.00 0.00 C ATOM 68 CD2 PHE A 5 -0.129 10.033 4.759 1.00 0.00 C ATOM 69 CE1 PHE A 5 -0.358 7.692 3.334 1.00 0.00 C ATOM 70 CE2 PHE A 5 0.622 8.881 5.115 1.00 0.00 C ATOM 71 CZ PHE A 5 0.492 7.736 4.394 1.00 0.00 C ATOM 0 H PHE A 5 -1.107 13.644 1.281 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.055 10.939 1.279 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.523 12.047 3.988 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.848 11.023 3.470 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.786 8.809 2.137 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.025 10.943 5.331 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.462 6.782 2.762 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.296 8.915 5.958 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.064 6.861 4.663 1.00 0.00 H new ATOM 81 N ASN A 6 -3.073 11.455 -0.005 1.00 0.00 N ATOM 82 CA ASN A 6 -4.315 11.614 -0.742 1.00 0.00 C ATOM 83 C ASN A 6 -4.376 10.572 -1.862 1.00 0.00 C ATOM 84 O ASN A 6 -4.490 9.377 -1.595 1.00 0.00 O ATOM 85 CB ASN A 6 -4.401 13.001 -1.382 1.00 0.00 C ATOM 86 CG ASN A 6 -4.569 14.087 -0.318 1.00 0.00 C ATOM 87 OD1 ASN A 6 -3.867 15.085 -0.297 1.00 0.00 O ATOM 88 ND2 ASN A 6 -5.535 13.839 0.561 1.00 0.00 N ATOM 0 H ASN A 6 -2.339 10.957 -0.508 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.141 11.487 -0.042 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -3.500 13.193 -1.964 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.241 13.034 -2.076 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.726 14.504 1.310 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.086 12.984 0.486 1.00 0.00 H new ATOM 95 N ASP A 7 -4.295 11.064 -3.089 1.00 0.00 N ATOM 96 CA ASP A 7 -4.340 10.190 -4.249 1.00 0.00 C ATOM 97 C ASP A 7 -3.121 9.267 -4.233 1.00 0.00 C ATOM 98 O ASP A 7 -2.004 9.701 -4.517 1.00 0.00 O ATOM 99 CB ASP A 7 -4.305 10.997 -5.549 1.00 0.00 C ATOM 100 CG ASP A 7 -4.928 12.392 -5.459 1.00 0.00 C ATOM 101 OD1 ASP A 7 -6.115 12.543 -5.135 1.00 0.00 O ATOM 102 OD2 ASP A 7 -4.129 13.365 -5.743 1.00 0.00 O ATOM 0 H ASP A 7 -4.199 12.056 -3.305 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.267 9.618 -4.205 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.268 11.098 -5.869 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.824 10.433 -6.324 1.00 0.00 H new ATOM 107 N CYS A 8 -3.374 8.010 -3.901 1.00 0.00 N ATOM 108 CA CYS A 8 -2.310 7.022 -3.844 1.00 0.00 C ATOM 109 C CYS A 8 -2.122 6.439 -5.246 1.00 0.00 C ATOM 110 O CYS A 8 -1.018 6.461 -5.788 1.00 0.00 O ATOM 111 CB CYS A 8 -2.602 5.933 -2.808 1.00 0.00 C ATOM 112 SG CYS A 8 -4.048 6.264 -1.737 1.00 0.00 S ATOM 0 H CYS A 8 -4.301 7.653 -3.669 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.385 7.499 -3.521 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.761 4.989 -3.329 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.722 5.805 -2.178 1.00 0.00 H new ATOM 117 N PRO A 9 -3.245 5.917 -5.808 1.00 0.00 N ATOM 118 CA PRO A 9 -3.215 5.328 -7.136 1.00 0.00 C ATOM 119 C PRO A 9 -3.138 6.412 -8.213 1.00 0.00 C ATOM 120 O PRO A 9 -4.132 7.076 -8.502 1.00 0.00 O ATOM 121 CB PRO A 9 -4.480 4.490 -7.225 1.00 0.00 C ATOM 122 CG PRO A 9 -5.399 5.006 -6.128 1.00 0.00 C ATOM 123 CD PRO A 9 -4.570 5.872 -5.195 1.00 0.00 C ATOM 0 HA PRO A 9 -2.333 4.710 -7.302 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.947 4.590 -8.205 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.259 3.432 -7.084 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.219 5.583 -6.557 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.845 4.175 -5.582 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.996 6.871 -5.099 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.528 5.446 -4.193 1.00 0.00 H new ATOM 131 N ASP A 10 -1.949 6.556 -8.778 1.00 0.00 N ATOM 132 CA ASP A 10 -1.729 7.547 -9.817 1.00 0.00 C ATOM 133 C ASP A 10 -0.450 7.204 -10.582 1.00 0.00 C ATOM 134 O ASP A 10 0.159 8.074 -11.203 1.00 0.00 O ATOM 135 CB ASP A 10 -1.561 8.946 -9.219 1.00 0.00 C ATOM 136 CG ASP A 10 -2.750 9.444 -8.396 1.00 0.00 C ATOM 137 OD1 ASP A 10 -2.994 8.973 -7.276 1.00 0.00 O ATOM 138 OD2 ASP A 10 -3.452 10.370 -8.958 1.00 0.00 O ATOM 0 H ASP A 10 -1.127 6.003 -8.536 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.596 7.539 -10.478 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -0.673 8.950 -8.586 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.378 9.652 -10.029 1.00 0.00 H new ATOM 143 N SER A 11 -0.081 5.934 -10.514 1.00 0.00 N ATOM 144 CA SER A 11 1.116 5.464 -11.192 1.00 0.00 C ATOM 145 C SER A 11 1.708 4.270 -10.442 1.00 0.00 C ATOM 146 O SER A 11 2.418 4.444 -9.451 1.00 0.00 O ATOM 147 CB SER A 11 2.153 6.581 -11.316 1.00 0.00 C ATOM 148 OG SER A 11 2.005 7.314 -12.528 1.00 0.00 O ATOM 0 H SER A 11 -0.590 5.215 -10.000 1.00 0.00 H new ATOM 0 HA SER A 11 0.838 5.150 -12.198 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.058 7.259 -10.468 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.154 6.153 -11.271 1.00 0.00 H new ATOM 0 HG SER A 11 1.158 7.807 -12.511 1.00 0.00 H new ATOM 154 N HIS A 12 1.396 3.083 -10.941 1.00 0.00 N ATOM 155 CA HIS A 12 1.889 1.861 -10.330 1.00 0.00 C ATOM 156 C HIS A 12 0.871 1.350 -9.308 1.00 0.00 C ATOM 157 O HIS A 12 1.158 0.430 -8.545 1.00 0.00 O ATOM 158 CB HIS A 12 3.278 2.078 -9.725 1.00 0.00 C ATOM 159 CG HIS A 12 4.178 2.963 -10.554 1.00 0.00 C ATOM 160 ND1 HIS A 12 4.889 4.021 -10.017 1.00 0.00 N ATOM 161 CD2 HIS A 12 4.474 2.935 -11.885 1.00 0.00 C ATOM 162 CE1 HIS A 12 5.579 4.598 -10.989 1.00 0.00 C ATOM 163 NE2 HIS A 12 5.318 3.925 -12.146 1.00 0.00 N ATOM 0 H HIS A 12 0.807 2.942 -11.762 1.00 0.00 H new ATOM 0 HA HIS A 12 2.004 1.091 -11.092 1.00 0.00 H new ATOM 0 HB2 HIS A 12 3.167 2.517 -8.734 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.760 1.110 -9.592 1.00 0.00 H new ATOM 0 HD2 HIS A 12 4.087 2.228 -12.604 1.00 0.00 H new ATOM 0 HE1 HIS A 12 6.233 5.451 -10.884 1.00 0.00 H new ATOM 0 HE2 HIS A 12 5.708 4.146 -13.062 1.00 0.00 H new ATOM 171 N THR A 13 -0.300 1.972 -9.326 1.00 0.00 N ATOM 172 CA THR A 13 -1.363 1.591 -8.412 1.00 0.00 C ATOM 173 C THR A 13 -1.444 0.068 -8.290 1.00 0.00 C ATOM 174 O THR A 13 -1.931 -0.453 -7.289 1.00 0.00 O ATOM 175 CB THR A 13 -2.662 2.232 -8.904 1.00 0.00 C ATOM 176 OG1 THR A 13 -3.670 1.289 -8.551 1.00 0.00 O ATOM 177 CG2 THR A 13 -2.738 2.303 -10.430 1.00 0.00 C ATOM 0 H THR A 13 -0.535 2.737 -9.959 1.00 0.00 H new ATOM 0 HA THR A 13 -1.166 1.955 -7.404 1.00 0.00 H new ATOM 0 HB THR A 13 -2.751 3.236 -8.488 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.546 1.626 -8.832 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.679 2.766 -10.726 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.906 2.897 -10.808 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.683 1.296 -10.844 1.00 0.00 H new ATOM 185 N GLN A 14 -0.959 -0.602 -9.325 1.00 0.00 N ATOM 186 CA GLN A 14 -0.971 -2.055 -9.348 1.00 0.00 C ATOM 187 C GLN A 14 0.220 -2.607 -8.561 1.00 0.00 C ATOM 188 O GLN A 14 0.700 -3.704 -8.843 1.00 0.00 O ATOM 189 CB GLN A 14 -0.971 -2.581 -10.784 1.00 0.00 C ATOM 190 CG GLN A 14 -2.091 -1.937 -11.604 1.00 0.00 C ATOM 191 CD GLN A 14 -2.742 -2.957 -12.540 1.00 0.00 C ATOM 192 OE1 GLN A 14 -2.796 -2.786 -13.747 1.00 0.00 O ATOM 193 NE2 GLN A 14 -3.232 -4.026 -11.919 1.00 0.00 N ATOM 0 H GLN A 14 -0.555 -0.166 -10.154 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.888 -2.399 -8.871 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.008 -2.374 -11.251 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.096 -3.664 -10.778 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.844 -1.521 -10.934 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.689 -1.108 -12.187 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.154 -4.107 -10.905 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.686 -4.765 -12.456 1.00 0.00 H new ATOM 202 N PHE A 15 0.663 -1.821 -7.591 1.00 0.00 N ATOM 203 CA PHE A 15 1.789 -2.218 -6.762 1.00 0.00 C ATOM 204 C PHE A 15 1.316 -2.998 -5.533 1.00 0.00 C ATOM 205 O PHE A 15 2.096 -3.248 -4.615 1.00 0.00 O ATOM 206 CB PHE A 15 2.479 -0.933 -6.301 1.00 0.00 C ATOM 207 CG PHE A 15 3.921 -0.792 -6.793 1.00 0.00 C ATOM 208 CD1 PHE A 15 4.267 -1.251 -8.025 1.00 0.00 C ATOM 209 CD2 PHE A 15 4.857 -0.205 -5.998 1.00 0.00 C ATOM 210 CE1 PHE A 15 5.605 -1.119 -8.483 1.00 0.00 C ATOM 211 CE2 PHE A 15 6.194 -0.074 -6.455 1.00 0.00 C ATOM 212 CZ PHE A 15 6.541 -0.534 -7.688 1.00 0.00 C ATOM 0 H PHE A 15 0.263 -0.911 -7.360 1.00 0.00 H new ATOM 0 HA PHE A 15 2.462 -2.860 -7.330 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.901 -0.077 -6.650 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.472 -0.900 -5.212 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.524 -1.716 -8.656 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.582 0.161 -5.020 1.00 0.00 H new ATOM 0 HE1 PHE A 15 5.879 -1.483 -9.462 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.937 0.391 -5.824 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.559 -0.435 -8.035 1.00 0.00 H new ATOM 222 N CYS A 16 0.042 -3.360 -5.555 1.00 0.00 N ATOM 223 CA CYS A 16 -0.543 -4.106 -4.454 1.00 0.00 C ATOM 224 C CYS A 16 -1.722 -4.916 -4.996 1.00 0.00 C ATOM 225 O CYS A 16 -2.719 -4.349 -5.440 1.00 0.00 O ATOM 226 CB CYS A 16 -0.964 -3.185 -3.307 1.00 0.00 C ATOM 227 SG CYS A 16 -1.319 -1.459 -3.799 1.00 0.00 S ATOM 0 H CYS A 16 -0.602 -3.151 -6.318 1.00 0.00 H new ATOM 0 HA CYS A 16 0.201 -4.784 -4.035 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.852 -3.602 -2.832 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.174 -3.179 -2.556 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.300 -0.706 -3.508 1.00 0.00 H new ATOM 232 N PHE A 17 -1.569 -6.232 -4.942 1.00 0.00 N ATOM 233 CA PHE A 17 -2.609 -7.127 -5.422 1.00 0.00 C ATOM 234 C PHE A 17 -3.960 -6.784 -4.792 1.00 0.00 C ATOM 235 O PHE A 17 -4.968 -6.685 -5.491 1.00 0.00 O ATOM 236 CB PHE A 17 -2.209 -8.543 -5.004 1.00 0.00 C ATOM 237 CG PHE A 17 -1.038 -9.119 -5.801 1.00 0.00 C ATOM 238 CD1 PHE A 17 -1.216 -9.497 -7.095 1.00 0.00 C ATOM 239 CD2 PHE A 17 0.183 -9.255 -5.216 1.00 0.00 C ATOM 240 CE1 PHE A 17 -0.129 -10.032 -7.836 1.00 0.00 C ATOM 241 CE2 PHE A 17 1.270 -9.790 -5.956 1.00 0.00 C ATOM 242 CZ PHE A 17 1.091 -10.167 -7.251 1.00 0.00 C ATOM 0 H PHE A 17 -0.741 -6.699 -4.573 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.709 -7.036 -6.504 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.948 -8.538 -3.946 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.071 -9.201 -5.117 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.185 -9.390 -7.560 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.325 -8.956 -4.188 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.271 -10.332 -8.864 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.239 -9.898 -5.491 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.918 -10.573 -7.814 1.00 0.00 H new ATOM 252 N HIS A 18 -3.939 -6.613 -3.478 1.00 0.00 N ATOM 253 CA HIS A 18 -5.151 -6.285 -2.746 1.00 0.00 C ATOM 254 C HIS A 18 -4.788 -5.839 -1.328 1.00 0.00 C ATOM 255 O HIS A 18 -4.894 -6.620 -0.383 1.00 0.00 O ATOM 256 CB HIS A 18 -6.132 -7.457 -2.767 1.00 0.00 C ATOM 257 CG HIS A 18 -7.420 -7.193 -2.023 1.00 0.00 C ATOM 258 ND1 HIS A 18 -8.624 -7.778 -2.375 1.00 0.00 N ATOM 259 CD2 HIS A 18 -7.678 -6.403 -0.941 1.00 0.00 C ATOM 260 CE1 HIS A 18 -9.558 -7.351 -1.538 1.00 0.00 C ATOM 261 NE2 HIS A 18 -8.969 -6.499 -0.650 1.00 0.00 N ATOM 0 H HIS A 18 -3.102 -6.695 -2.901 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.661 -5.453 -3.232 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -6.366 -7.703 -3.803 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -5.647 -8.332 -2.334 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -8.768 -8.428 -3.148 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -6.954 -5.802 -0.411 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -10.602 -7.628 -1.556 1.00 0.00 H new ATOM 269 N GLY A 19 -4.368 -4.587 -1.224 1.00 0.00 N ATOM 270 CA GLY A 19 -3.990 -4.029 0.063 1.00 0.00 C ATOM 271 C GLY A 19 -4.422 -2.566 0.175 1.00 0.00 C ATOM 272 O GLY A 19 -5.054 -2.030 -0.734 1.00 0.00 O ATOM 0 H GLY A 19 -4.281 -3.943 -2.010 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.448 -4.609 0.864 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.910 -4.104 0.193 1.00 0.00 H new ATOM 276 N THR A 20 -4.062 -1.959 1.297 1.00 0.00 N ATOM 277 CA THR A 20 -4.405 -0.569 1.539 1.00 0.00 C ATOM 278 C THR A 20 -3.458 0.355 0.771 1.00 0.00 C ATOM 279 O THR A 20 -2.314 -0.008 0.499 1.00 0.00 O ATOM 280 CB THR A 20 -4.388 -0.334 3.051 1.00 0.00 C ATOM 281 OG1 THR A 20 -4.912 -1.542 3.596 1.00 0.00 O ATOM 282 CG2 THR A 20 -5.390 0.737 3.488 1.00 0.00 C ATOM 0 H THR A 20 -3.536 -2.405 2.048 1.00 0.00 H new ATOM 0 HA THR A 20 -5.405 -0.339 1.170 1.00 0.00 H new ATOM 0 HB THR A 20 -3.385 -0.041 3.362 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.533 -1.948 2.955 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.338 0.865 4.569 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.150 1.681 2.999 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.397 0.429 3.208 1.00 0.00 H new ATOM 290 N CYS A 21 -3.968 1.532 0.441 1.00 0.00 N ATOM 291 CA CYS A 21 -3.183 2.511 -0.291 1.00 0.00 C ATOM 292 C CYS A 21 -2.675 3.559 0.701 1.00 0.00 C ATOM 293 O CYS A 21 -3.427 4.025 1.557 1.00 0.00 O ATOM 294 CB CYS A 21 -3.985 3.144 -1.429 1.00 0.00 C ATOM 295 SG CYS A 21 -4.880 4.676 -0.978 1.00 0.00 S ATOM 0 H CYS A 21 -4.917 1.830 0.667 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.334 2.018 -0.764 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.307 3.365 -2.253 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.706 2.414 -1.797 1.00 0.00 H new ATOM 300 N ARG A 22 -1.403 3.900 0.554 1.00 0.00 N ATOM 301 CA ARG A 22 -0.786 4.884 1.428 1.00 0.00 C ATOM 302 C ARG A 22 0.397 5.550 0.723 1.00 0.00 C ATOM 303 O ARG A 22 1.517 5.043 0.769 1.00 0.00 O ATOM 304 CB ARG A 22 -0.300 4.240 2.728 1.00 0.00 C ATOM 305 CG ARG A 22 -1.372 3.320 3.317 1.00 0.00 C ATOM 306 CD ARG A 22 -0.942 2.784 4.685 1.00 0.00 C ATOM 307 NE ARG A 22 -1.970 3.103 5.700 1.00 0.00 N ATOM 308 CZ ARG A 22 -2.331 2.270 6.699 1.00 0.00 C ATOM 309 NH1 ARG A 22 -1.634 2.276 7.819 1.00 0.00 N ATOM 310 NH2 ARG A 22 -3.389 1.444 6.555 1.00 0.00 N ATOM 0 H ARG A 22 -0.783 3.513 -0.157 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.540 5.634 1.668 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.609 3.670 2.538 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.045 5.016 3.450 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.311 3.865 3.415 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.556 2.488 2.637 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.794 1.705 4.632 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.013 3.223 4.973 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.435 4.009 5.641 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.836 2.904 7.920 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.893 1.653 8.584 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.923 1.446 5.686 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.654 0.818 7.315 1.00 0.00 H new ATOM 320 N PHE A 23 0.109 6.677 0.088 1.00 0.00 N ATOM 321 CA PHE A 23 1.135 7.418 -0.624 1.00 0.00 C ATOM 322 C PHE A 23 1.087 8.905 -0.267 1.00 0.00 C ATOM 323 O PHE A 23 0.080 9.572 -0.506 1.00 0.00 O ATOM 324 CB PHE A 23 0.849 7.255 -2.119 1.00 0.00 C ATOM 325 CG PHE A 23 1.373 8.405 -2.982 1.00 0.00 C ATOM 326 CD1 PHE A 23 2.657 8.391 -3.427 1.00 0.00 C ATOM 327 CD2 PHE A 23 0.552 9.442 -3.303 1.00 0.00 C ATOM 328 CE1 PHE A 23 3.143 9.457 -4.228 1.00 0.00 C ATOM 329 CE2 PHE A 23 1.039 10.509 -4.105 1.00 0.00 C ATOM 330 CZ PHE A 23 2.324 10.494 -4.550 1.00 0.00 C ATOM 0 H PHE A 23 -0.821 7.095 0.052 1.00 0.00 H new ATOM 0 HA PHE A 23 2.121 7.039 -0.354 1.00 0.00 H new ATOM 0 HB2 PHE A 23 1.296 6.323 -2.464 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.228 7.166 -2.265 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.308 7.568 -3.171 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.468 9.454 -2.949 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.163 9.445 -4.582 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.389 11.332 -4.361 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.694 11.305 -5.159 1.00 0.00 H new ATOM 340 N LEU A 24 2.185 9.381 0.300 1.00 0.00 N ATOM 341 CA LEU A 24 2.280 10.777 0.692 1.00 0.00 C ATOM 342 C LEU A 24 2.699 11.616 -0.517 1.00 0.00 C ATOM 343 O LEU A 24 3.865 11.604 -0.910 1.00 0.00 O ATOM 344 CB LEU A 24 3.207 10.932 1.899 1.00 0.00 C ATOM 345 CG LEU A 24 3.676 9.632 2.557 1.00 0.00 C ATOM 346 CD1 LEU A 24 4.526 9.919 3.796 1.00 0.00 C ATOM 347 CD2 LEU A 24 2.489 8.720 2.875 1.00 0.00 C ATOM 0 H LEU A 24 3.017 8.825 0.498 1.00 0.00 H new ATOM 0 HA LEU A 24 1.308 11.148 1.015 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.086 11.495 1.587 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.694 11.532 2.651 1.00 0.00 H new ATOM 0 HG LEU A 24 4.311 9.100 1.848 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.846 8.978 4.244 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.402 10.501 3.509 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.937 10.483 4.519 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.849 7.803 3.342 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.810 9.232 3.557 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.961 8.475 1.953 1.00 0.00 H new ATOM 359 N VAL A 25 1.726 12.322 -1.072 1.00 0.00 N ATOM 360 CA VAL A 25 1.980 13.165 -2.228 1.00 0.00 C ATOM 361 C VAL A 25 3.195 14.050 -1.952 1.00 0.00 C ATOM 362 O VAL A 25 4.148 14.064 -2.730 1.00 0.00 O ATOM 363 CB VAL A 25 0.724 13.966 -2.578 1.00 0.00 C ATOM 364 CG1 VAL A 25 0.852 15.418 -2.112 1.00 0.00 C ATOM 365 CG2 VAL A 25 0.427 13.895 -4.076 1.00 0.00 C ATOM 0 H VAL A 25 0.760 12.328 -0.743 1.00 0.00 H new ATOM 0 HA VAL A 25 2.214 12.555 -3.101 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.117 13.517 -2.049 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.054 15.965 -2.373 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.992 15.442 -1.031 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.709 15.882 -2.599 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.471 14.473 -4.297 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.269 14.305 -4.634 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.271 12.856 -4.367 1.00 0.00 H new ATOM 375 N GLN A 26 3.124 14.770 -0.841 1.00 0.00 N ATOM 376 CA GLN A 26 4.208 15.656 -0.452 1.00 0.00 C ATOM 377 C GLN A 26 5.512 14.870 -0.312 1.00 0.00 C ATOM 378 O GLN A 26 6.596 15.453 -0.313 1.00 0.00 O ATOM 379 CB GLN A 26 3.872 16.396 0.843 1.00 0.00 C ATOM 380 CG GLN A 26 2.915 17.561 0.578 1.00 0.00 C ATOM 381 CD GLN A 26 3.673 18.888 0.505 1.00 0.00 C ATOM 382 OE1 GLN A 26 4.846 18.945 0.177 1.00 0.00 O ATOM 383 NE2 GLN A 26 2.938 19.948 0.829 1.00 0.00 N ATOM 0 H GLN A 26 2.332 14.757 -0.198 1.00 0.00 H new ATOM 0 HA GLN A 26 4.340 16.403 -1.235 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.420 15.704 1.554 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.788 16.770 1.300 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.380 17.392 -0.357 1.00 0.00 H new ATOM 0 HG3 GLN A 26 2.167 17.609 1.369 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.960 19.829 1.095 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.352 20.880 0.812 1.00 0.00 H new ATOM 392 N GLU A 27 5.366 13.558 -0.195 1.00 0.00 N ATOM 393 CA GLU A 27 6.519 12.686 -0.055 1.00 0.00 C ATOM 394 C GLU A 27 6.640 11.765 -1.271 1.00 0.00 C ATOM 395 O GLU A 27 7.504 10.890 -1.309 1.00 0.00 O ATOM 396 CB GLU A 27 6.440 11.876 1.239 1.00 0.00 C ATOM 397 CG GLU A 27 7.830 11.669 1.844 1.00 0.00 C ATOM 398 CD GLU A 27 8.327 12.945 2.525 1.00 0.00 C ATOM 399 OE1 GLU A 27 7.985 13.201 3.689 1.00 0.00 O ATOM 400 OE2 GLU A 27 9.098 13.685 1.801 1.00 0.00 O ATOM 0 H GLU A 27 4.466 13.078 -0.194 1.00 0.00 H new ATOM 0 HA GLU A 27 7.414 13.306 -0.003 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.801 12.391 1.956 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.979 10.909 1.039 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.798 10.855 2.568 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.530 11.373 1.063 1.00 0.00 H new ATOM 407 N ASP A 28 5.762 11.995 -2.237 1.00 0.00 N ATOM 408 CA ASP A 28 5.759 11.197 -3.451 1.00 0.00 C ATOM 409 C ASP A 28 6.341 9.814 -3.149 1.00 0.00 C ATOM 410 O ASP A 28 7.197 9.324 -3.883 1.00 0.00 O ATOM 411 CB ASP A 28 6.620 11.845 -4.538 1.00 0.00 C ATOM 412 CG ASP A 28 8.006 12.301 -4.078 1.00 0.00 C ATOM 413 OD1 ASP A 28 8.891 11.365 -4.003 1.00 0.00 O ATOM 414 OD2 ASP A 28 8.230 13.489 -3.805 1.00 0.00 O ATOM 0 H ASP A 28 5.048 12.723 -2.203 1.00 0.00 H new ATOM 0 HA ASP A 28 4.730 11.122 -3.803 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.741 11.135 -5.356 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.085 12.706 -4.939 1.00 0.00 H new ATOM 419 N LYS A 29 5.851 9.226 -2.068 1.00 0.00 N ATOM 420 CA LYS A 29 6.312 7.909 -1.660 1.00 0.00 C ATOM 421 C LYS A 29 5.127 6.941 -1.648 1.00 0.00 C ATOM 422 O LYS A 29 4.336 6.933 -0.706 1.00 0.00 O ATOM 423 CB LYS A 29 7.053 7.991 -0.324 1.00 0.00 C ATOM 424 CG LYS A 29 8.526 8.347 -0.535 1.00 0.00 C ATOM 425 CD LYS A 29 9.436 7.409 0.261 1.00 0.00 C ATOM 426 CE LYS A 29 10.008 8.114 1.492 1.00 0.00 C ATOM 427 NZ LYS A 29 11.484 8.181 1.413 1.00 0.00 N ATOM 0 H LYS A 29 5.140 9.636 -1.462 1.00 0.00 H new ATOM 0 HA LYS A 29 7.036 7.519 -2.376 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.582 8.740 0.312 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.977 7.037 0.197 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.771 8.284 -1.595 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.702 9.378 -0.228 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.874 6.528 0.571 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.250 7.061 -0.374 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.596 9.120 1.566 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.710 7.581 2.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.855 8.663 2.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.873 7.218 1.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.762 8.710 0.562 1.00 0.00 H new ATOM 440 N PRO A 30 5.041 6.125 -2.733 1.00 0.00 N ATOM 441 CA PRO A 30 3.966 5.155 -2.856 1.00 0.00 C ATOM 442 C PRO A 30 4.200 3.958 -1.933 1.00 0.00 C ATOM 443 O PRO A 30 5.298 3.406 -1.891 1.00 0.00 O ATOM 444 CB PRO A 30 3.945 4.775 -4.327 1.00 0.00 C ATOM 445 CG PRO A 30 5.298 5.189 -4.884 1.00 0.00 C ATOM 446 CD PRO A 30 5.959 6.106 -3.867 1.00 0.00 C ATOM 0 HA PRO A 30 3.000 5.556 -2.548 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.782 3.704 -4.452 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.135 5.283 -4.850 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.919 4.313 -5.069 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.178 5.701 -5.839 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.940 5.732 -3.576 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.107 7.107 -4.273 1.00 0.00 H new ATOM 454 N ALA A 31 3.149 3.592 -1.214 1.00 0.00 N ATOM 455 CA ALA A 31 3.226 2.470 -0.293 1.00 0.00 C ATOM 456 C ALA A 31 1.811 2.003 0.055 1.00 0.00 C ATOM 457 O ALA A 31 1.026 2.760 0.624 1.00 0.00 O ATOM 458 CB ALA A 31 4.026 2.879 0.945 1.00 0.00 C ATOM 0 H ALA A 31 2.240 4.052 -1.250 1.00 0.00 H new ATOM 0 HA ALA A 31 3.746 1.630 -0.754 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.084 2.037 1.635 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.032 3.173 0.647 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.533 3.718 1.436 1.00 0.00 H new ATOM 464 N CYS A 32 1.528 0.759 -0.301 1.00 0.00 N ATOM 465 CA CYS A 32 0.222 0.182 -0.033 1.00 0.00 C ATOM 466 C CYS A 32 0.401 -0.981 0.944 1.00 0.00 C ATOM 467 O CYS A 32 1.142 -1.922 0.665 1.00 0.00 O ATOM 468 CB CYS A 32 -0.478 -0.257 -1.322 1.00 0.00 C ATOM 469 SG CYS A 32 0.650 -0.719 -2.688 1.00 0.00 S ATOM 0 H CYS A 32 2.181 0.134 -0.773 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.426 0.935 0.416 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.122 -1.107 -1.098 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.125 0.552 -1.661 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.042 -1.200 -3.678 1.00 0.00 H new ATOM 474 N VAL A 33 -0.290 -0.877 2.070 1.00 0.00 N ATOM 475 CA VAL A 33 -0.216 -1.909 3.090 1.00 0.00 C ATOM 476 C VAL A 33 -1.160 -3.055 2.720 1.00 0.00 C ATOM 477 O VAL A 33 -1.872 -2.980 1.720 1.00 0.00 O ATOM 478 CB VAL A 33 -0.516 -1.308 4.465 1.00 0.00 C ATOM 479 CG1 VAL A 33 -1.793 -1.906 5.059 1.00 0.00 C ATOM 480 CG2 VAL A 33 0.669 -1.493 5.414 1.00 0.00 C ATOM 0 H VAL A 33 -0.903 -0.094 2.298 1.00 0.00 H new ATOM 0 HA VAL A 33 0.791 -2.322 3.143 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.677 -0.238 4.335 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.983 -1.461 6.036 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.634 -1.699 4.397 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.674 -2.984 5.168 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.430 -1.057 6.384 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.876 -2.556 5.535 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.547 -0.998 5.000 1.00 0.00 H new ATOM 490 N CYS A 34 -1.138 -4.089 3.548 1.00 0.00 N ATOM 491 CA CYS A 34 -1.983 -5.248 3.321 1.00 0.00 C ATOM 492 C CYS A 34 -3.444 -4.809 3.435 1.00 0.00 C ATOM 493 O CYS A 34 -3.736 -3.614 3.453 1.00 0.00 O ATOM 494 CB CYS A 34 -1.653 -6.388 4.288 1.00 0.00 C ATOM 495 SG CYS A 34 -0.774 -7.805 3.533 1.00 0.00 S ATOM 0 H CYS A 34 -0.548 -4.148 4.378 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.800 -5.643 2.321 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.044 -5.992 5.100 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.581 -6.749 4.732 1.00 0.00 H new ATOM 500 N HIS A 35 -4.322 -5.797 3.508 1.00 0.00 N ATOM 501 CA HIS A 35 -5.745 -5.527 3.621 1.00 0.00 C ATOM 502 C HIS A 35 -6.367 -6.468 4.655 1.00 0.00 C ATOM 503 O HIS A 35 -7.524 -6.863 4.523 1.00 0.00 O ATOM 504 CB HIS A 35 -6.425 -5.617 2.253 1.00 0.00 C ATOM 505 CG HIS A 35 -7.154 -4.359 1.845 1.00 0.00 C ATOM 506 ND1 HIS A 35 -6.580 -3.102 1.919 1.00 0.00 N ATOM 507 CD2 HIS A 35 -8.416 -4.178 1.358 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.465 -2.213 1.494 1.00 0.00 C ATOM 509 NE2 HIS A 35 -8.602 -2.882 1.148 1.00 0.00 N ATOM 0 H HIS A 35 -4.076 -6.787 3.491 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.898 -4.507 3.972 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.673 -5.849 1.499 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.132 -6.447 2.264 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.140 -4.958 1.175 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.313 -1.146 1.432 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -9.455 -2.455 0.787 1.00 0.00 H new ATOM 517 N SER A 36 -5.571 -6.798 5.661 1.00 0.00 N ATOM 518 CA SER A 36 -6.028 -7.686 6.716 1.00 0.00 C ATOM 519 C SER A 36 -6.842 -8.835 6.119 1.00 0.00 C ATOM 520 O SER A 36 -8.060 -8.730 5.977 1.00 0.00 O ATOM 521 CB SER A 36 -6.862 -6.926 7.751 1.00 0.00 C ATOM 522 OG SER A 36 -7.335 -5.682 7.245 1.00 0.00 O ATOM 0 H SER A 36 -4.612 -6.466 5.768 1.00 0.00 H new ATOM 0 HA SER A 36 -5.153 -8.095 7.222 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.710 -7.540 8.055 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.260 -6.750 8.643 1.00 0.00 H new ATOM 0 HG SER A 36 -7.864 -5.228 7.934 1.00 0.00 H new ATOM 528 N GLY A 37 -6.137 -9.906 5.784 1.00 0.00 N ATOM 529 CA GLY A 37 -6.779 -11.074 5.205 1.00 0.00 C ATOM 530 C GLY A 37 -5.849 -11.777 4.214 1.00 0.00 C ATOM 531 O GLY A 37 -6.286 -12.219 3.154 1.00 0.00 O ATOM 0 H GLY A 37 -5.127 -9.989 5.903 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.063 -11.767 5.997 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.697 -10.775 4.699 1.00 0.00 H new ATOM 535 N TYR A 38 -4.582 -11.856 4.597 1.00 0.00 N ATOM 536 CA TYR A 38 -3.586 -12.498 3.756 1.00 0.00 C ATOM 537 C TYR A 38 -2.371 -12.931 4.578 1.00 0.00 C ATOM 538 O TYR A 38 -2.392 -12.863 5.806 1.00 0.00 O ATOM 539 CB TYR A 38 -3.150 -11.442 2.739 1.00 0.00 C ATOM 540 CG TYR A 38 -4.270 -10.970 1.811 1.00 0.00 C ATOM 541 CD1 TYR A 38 -5.163 -10.009 2.240 1.00 0.00 C ATOM 542 CD2 TYR A 38 -4.389 -11.507 0.545 1.00 0.00 C ATOM 543 CE1 TYR A 38 -6.219 -9.565 1.366 1.00 0.00 C ATOM 544 CE2 TYR A 38 -5.444 -11.062 -0.329 1.00 0.00 C ATOM 545 CZ TYR A 38 -6.307 -10.114 0.125 1.00 0.00 C ATOM 546 OH TYR A 38 -7.303 -9.695 -0.700 1.00 0.00 O ATOM 0 H TYR A 38 -4.223 -11.486 5.477 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.999 -13.389 3.283 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -2.749 -10.581 3.274 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.339 -11.848 2.135 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -5.070 -9.590 3.231 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.691 -12.260 0.210 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.924 -8.814 1.689 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -5.547 -11.472 -1.323 1.00 0.00 H new ATOM 0 HH TYR A 38 -7.243 -10.172 -1.554 1.00 0.00 H new ATOM 556 N VAL A 39 -1.340 -13.366 3.868 1.00 0.00 N ATOM 557 CA VAL A 39 -0.118 -13.809 4.517 1.00 0.00 C ATOM 558 C VAL A 39 0.796 -12.605 4.750 1.00 0.00 C ATOM 559 O VAL A 39 0.562 -11.810 5.659 1.00 0.00 O ATOM 560 CB VAL A 39 0.544 -14.911 3.688 1.00 0.00 C ATOM 561 CG1 VAL A 39 1.917 -15.276 4.257 1.00 0.00 C ATOM 562 CG2 VAL A 39 -0.357 -16.145 3.597 1.00 0.00 C ATOM 0 H VAL A 39 -1.326 -13.421 2.850 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.339 -14.243 5.492 1.00 0.00 H new ATOM 0 HB VAL A 39 0.691 -14.528 2.678 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.366 -16.062 3.649 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.561 -14.397 4.246 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.804 -15.630 5.282 1.00 0.00 H new ATOM 0 HG21 VAL A 39 0.137 -16.913 3.002 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.550 -16.529 4.599 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.301 -15.872 3.125 1.00 0.00 H new ATOM 572 N GLY A 40 1.819 -12.508 3.913 1.00 0.00 N ATOM 573 CA GLY A 40 2.770 -11.415 4.017 1.00 0.00 C ATOM 574 C GLY A 40 3.175 -10.908 2.632 1.00 0.00 C ATOM 575 O GLY A 40 2.621 -11.339 1.622 1.00 0.00 O ATOM 0 H GLY A 40 2.010 -13.169 3.160 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.331 -10.600 4.593 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.655 -11.748 4.559 1.00 0.00 H new ATOM 579 N ALA A 41 4.139 -9.998 2.628 1.00 0.00 N ATOM 580 CA ALA A 41 4.624 -9.427 1.383 1.00 0.00 C ATOM 581 C ALA A 41 3.664 -8.331 0.921 1.00 0.00 C ATOM 582 O ALA A 41 3.255 -7.484 1.714 1.00 0.00 O ATOM 583 CB ALA A 41 4.787 -10.536 0.342 1.00 0.00 C ATOM 0 H ALA A 41 4.597 -9.642 3.467 1.00 0.00 H new ATOM 0 HA ALA A 41 5.602 -8.968 1.527 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.151 -10.108 -0.592 1.00 0.00 H new ATOM 0 HB2 ALA A 41 5.502 -11.274 0.706 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.824 -11.018 0.170 1.00 0.00 H new ATOM 589 N ARG A 42 3.332 -8.380 -0.361 1.00 0.00 N ATOM 590 CA ARG A 42 2.427 -7.400 -0.938 1.00 0.00 C ATOM 591 C ARG A 42 0.974 -7.830 -0.725 1.00 0.00 C ATOM 592 O ARG A 42 0.063 -7.271 -1.332 1.00 0.00 O ATOM 593 CB ARG A 42 2.686 -7.227 -2.436 1.00 0.00 C ATOM 594 CG ARG A 42 2.989 -5.766 -2.775 1.00 0.00 C ATOM 595 CD ARG A 42 4.183 -5.660 -3.726 1.00 0.00 C ATOM 596 NE ARG A 42 5.445 -5.849 -2.977 1.00 0.00 N ATOM 597 CZ ARG A 42 6.132 -4.848 -2.386 1.00 0.00 C ATOM 598 NH1 ARG A 42 5.631 -3.594 -2.363 1.00 0.00 N ATOM 599 NH2 ARG A 42 7.300 -5.113 -1.833 1.00 0.00 N ATOM 0 H ARG A 42 3.673 -9.083 -1.016 1.00 0.00 H new ATOM 0 HA ARG A 42 2.605 -6.448 -0.438 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.523 -7.856 -2.739 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.816 -7.562 -3.000 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.113 -5.306 -3.233 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.198 -5.212 -1.860 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.101 -6.411 -4.511 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.183 -4.686 -4.215 1.00 0.00 H new ATOM 0 HE ARG A 42 5.820 -6.795 -2.902 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.728 -3.398 -2.794 1.00 0.00 H new ATOM 0 HH12 ARG A 42 6.156 -2.843 -1.915 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.671 -6.063 -1.856 1.00 0.00 H new ATOM 0 HH22 ARG A 42 7.832 -4.368 -1.382 1.00 0.00 H new ATOM 609 N CYS A 43 0.804 -8.821 0.139 1.00 0.00 N ATOM 610 CA CYS A 43 -0.522 -9.331 0.440 1.00 0.00 C ATOM 611 C CYS A 43 -0.981 -10.198 -0.735 1.00 0.00 C ATOM 612 O CYS A 43 -2.154 -10.176 -1.105 1.00 0.00 O ATOM 613 CB CYS A 43 -1.511 -8.201 0.736 1.00 0.00 C ATOM 614 SG CYS A 43 -2.195 -8.205 2.433 1.00 0.00 S ATOM 0 H CYS A 43 1.563 -9.284 0.640 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.484 -9.937 1.345 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.013 -7.247 0.562 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.336 -8.264 0.027 1.00 0.00 H new ATOM 619 N GLU A 44 -0.033 -10.939 -1.289 1.00 0.00 N ATOM 620 CA GLU A 44 -0.325 -11.810 -2.414 1.00 0.00 C ATOM 621 C GLU A 44 -0.758 -13.191 -1.917 1.00 0.00 C ATOM 622 O GLU A 44 -1.663 -13.802 -2.483 1.00 0.00 O ATOM 623 CB GLU A 44 0.879 -11.917 -3.352 1.00 0.00 C ATOM 624 CG GLU A 44 0.676 -13.031 -4.381 1.00 0.00 C ATOM 625 CD GLU A 44 0.776 -12.484 -5.806 1.00 0.00 C ATOM 626 OE1 GLU A 44 1.975 -12.392 -6.271 1.00 0.00 O ATOM 627 OE2 GLU A 44 -0.253 -12.169 -6.423 1.00 0.00 O ATOM 0 H GLU A 44 0.939 -10.954 -0.979 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.148 -11.375 -2.981 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.031 -10.967 -3.865 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.780 -12.113 -2.771 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.425 -13.809 -4.233 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.299 -13.495 -4.233 1.00 0.00 H new ATOM 634 N HIS A 45 -0.091 -13.642 -0.865 1.00 0.00 N ATOM 635 CA HIS A 45 -0.395 -14.940 -0.285 1.00 0.00 C ATOM 636 C HIS A 45 -1.606 -14.817 0.641 1.00 0.00 C ATOM 637 O HIS A 45 -1.957 -13.717 1.067 1.00 0.00 O ATOM 638 CB HIS A 45 0.833 -15.522 0.417 1.00 0.00 C ATOM 639 CG HIS A 45 1.683 -16.406 -0.465 1.00 0.00 C ATOM 640 ND1 HIS A 45 3.062 -16.305 -0.520 1.00 0.00 N ATOM 641 CD2 HIS A 45 1.335 -17.407 -1.322 1.00 0.00 C ATOM 642 CE1 HIS A 45 3.514 -17.209 -1.377 1.00 0.00 C ATOM 643 NE2 HIS A 45 2.441 -17.891 -1.873 1.00 0.00 N ATOM 0 H HIS A 45 0.659 -13.132 -0.399 1.00 0.00 H new ATOM 0 HA HIS A 45 -0.656 -15.644 -1.075 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.447 -14.703 0.792 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.505 -16.097 1.283 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.330 -17.748 -1.519 1.00 0.00 H new ATOM 0 HE1 HIS A 45 4.549 -17.376 -1.637 1.00 0.00 H new ATOM 0 HE2 HIS A 45 2.482 -18.648 -2.555 1.00 0.00 H new ATOM 651 N ALA A 46 -2.211 -15.960 0.926 1.00 0.00 N ATOM 652 CA ALA A 46 -3.375 -15.994 1.795 1.00 0.00 C ATOM 653 C ALA A 46 -3.263 -17.188 2.745 1.00 0.00 C ATOM 654 O ALA A 46 -3.318 -18.338 2.311 1.00 0.00 O ATOM 655 CB ALA A 46 -4.646 -16.043 0.944 1.00 0.00 C ATOM 0 H ALA A 46 -1.917 -16.870 0.571 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.425 -15.092 2.405 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.519 -16.069 1.596 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -4.693 -15.158 0.309 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -4.632 -16.937 0.321 1.00 0.00 H new ATOM 661 N ASP A 47 -3.108 -16.875 4.022 1.00 0.00 N ATOM 662 CA ASP A 47 -2.987 -17.908 5.037 1.00 0.00 C ATOM 663 C ASP A 47 -4.156 -18.886 4.904 1.00 0.00 C ATOM 664 O ASP A 47 -5.171 -18.565 4.289 1.00 0.00 O ATOM 665 CB ASP A 47 -3.031 -17.307 6.443 1.00 0.00 C ATOM 666 CG ASP A 47 -2.534 -18.230 7.557 1.00 0.00 C ATOM 667 OD1 ASP A 47 -2.276 -19.422 7.331 1.00 0.00 O ATOM 668 OD2 ASP A 47 -2.413 -17.672 8.714 1.00 0.00 O ATOM 0 H ASP A 47 -3.063 -15.920 4.378 1.00 0.00 H new ATOM 0 HA ASP A 47 -2.033 -18.414 4.891 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -2.431 -16.397 6.452 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.057 -17.015 6.665 1.00 0.00 H new ATOM 673 N LEU A 48 -3.974 -20.059 5.492 1.00 0.00 N ATOM 674 CA LEU A 48 -5.001 -21.086 5.447 1.00 0.00 C ATOM 675 C LEU A 48 -5.433 -21.432 6.874 1.00 0.00 C ATOM 676 O LEU A 48 -6.036 -22.478 7.107 1.00 0.00 O ATOM 677 CB LEU A 48 -4.516 -22.293 4.642 1.00 0.00 C ATOM 678 CG LEU A 48 -5.271 -22.579 3.341 1.00 0.00 C ATOM 679 CD1 LEU A 48 -6.759 -22.810 3.610 1.00 0.00 C ATOM 680 CD2 LEU A 48 -5.040 -21.464 2.318 1.00 0.00 C ATOM 0 H LEU A 48 -3.131 -20.321 6.002 1.00 0.00 H new ATOM 0 HA LEU A 48 -5.885 -20.718 4.926 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.463 -22.146 4.403 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -4.578 -23.177 5.277 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.875 -23.499 2.911 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -7.272 -23.011 2.669 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.880 -23.662 4.279 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.187 -21.921 4.074 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -5.587 -21.691 1.403 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.393 -20.517 2.726 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.976 -21.389 2.095 1.00 0.00 H new ATOM 692 N LEU A 49 -5.107 -20.534 7.791 1.00 0.00 N ATOM 693 CA LEU A 49 -5.454 -20.730 9.188 1.00 0.00 C ATOM 694 C LEU A 49 -6.287 -19.542 9.675 1.00 0.00 C ATOM 695 O LEU A 49 -7.453 -19.406 9.307 1.00 0.00 O ATOM 696 CB LEU A 49 -4.195 -20.981 10.022 1.00 0.00 C ATOM 697 CG LEU A 49 -3.572 -22.372 9.893 1.00 0.00 C ATOM 698 CD1 LEU A 49 -3.209 -22.678 8.439 1.00 0.00 C ATOM 699 CD2 LEU A 49 -2.371 -22.524 10.828 1.00 0.00 C ATOM 0 H LEU A 49 -4.606 -19.668 7.594 1.00 0.00 H new ATOM 0 HA LEU A 49 -6.071 -21.621 9.306 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -3.445 -20.241 9.743 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -4.438 -20.809 11.071 1.00 0.00 H new ATOM 0 HG LEU A 49 -4.315 -23.108 10.201 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -2.768 -23.673 8.376 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -4.108 -22.640 7.824 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -2.492 -21.940 8.080 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -1.947 -23.522 10.716 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -1.617 -21.779 10.575 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -2.692 -22.380 11.860 1.00 0.00 H new ATOM 711 N ALA A 50 -5.657 -18.714 10.494 1.00 0.00 N ATOM 712 CA ALA A 50 -6.325 -17.543 11.034 1.00 0.00 C ATOM 713 C ALA A 50 -6.181 -16.379 10.051 1.00 0.00 C ATOM 714 O ALA A 50 -7.187 -16.083 9.371 1.00 0.00 O ATOM 715 CB ALA A 50 -5.749 -17.217 12.414 1.00 0.00 C ATOM 0 H ALA A 50 -4.690 -18.831 10.797 1.00 0.00 H new ATOM 0 HA ALA A 50 -7.390 -17.735 11.163 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -6.250 -16.338 12.819 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -5.904 -18.064 13.082 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -4.681 -17.017 12.325 1.00 0.00 H new TER 721 ALA A 50