USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 262 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 SER OG : rot 180:sc= 0.328 USER MOD Set 1.2: A 32 LYS NZ :NH3+ 146:sc= 0.271 (180deg=-0.631) USER MOD Single : A 3 THR OG1 : rot 45:sc= 0.119 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 166:sc=-0.00884 (180deg=-0.175) USER MOD Single : A 15 SER OG : rot 180:sc= 0.0125 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 HIS : no HE2:sc= -9.47! C(o=-9.5!,f=-19!) USER MOD Single : A 22 ASN : amide:sc= -0.0496 K(o=-0.05,f=-0.73) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.247 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 162:sc= -0.0364 (180deg=-0.347) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.304 K(o=0.3,f=-2.2!) USER MOD Single : A 31 LYS NZ :NH3+ -160:sc= -0.0347 (180deg=-0.387) USER MOD ----------------------------------------------------------------- ATOM 15 N PHE A 2 2.817 3.408 0.223 1.00 20.00 N ATOM 16 CA PHE A 2 3.377 4.362 -0.779 1.00 20.00 C ATOM 17 C PHE A 2 4.340 3.706 -1.776 1.00 20.00 C ATOM 18 O PHE A 2 5.011 2.744 -1.462 1.00 20.00 O ATOM 19 CB PHE A 2 4.117 5.457 -0.032 1.00 20.00 C ATOM 20 CG PHE A 2 3.265 5.894 1.159 1.00 20.00 C ATOM 21 CD1 PHE A 2 2.026 6.471 0.967 1.00 20.00 C ATOM 22 CD2 PHE A 2 3.731 5.706 2.446 1.00 20.00 C ATOM 23 CE1 PHE A 2 1.262 6.854 2.050 1.00 20.00 C ATOM 24 CE2 PHE A 2 2.971 6.091 3.529 1.00 20.00 C ATOM 25 CZ PHE A 2 1.734 6.665 3.331 1.00 20.00 C ATOM 0 HA PHE A 2 2.541 4.753 -1.359 1.00 20.00 H new ATOM 0 HB2 PHE A 2 5.087 5.094 0.309 1.00 20.00 H new ATOM 0 HB3 PHE A 2 4.308 6.303 -0.692 1.00 20.00 H new ATOM 0 HD1 PHE A 2 1.653 6.623 -0.035 1.00 20.00 H new ATOM 0 HD2 PHE A 2 4.699 5.254 2.604 1.00 20.00 H new ATOM 0 HE1 PHE A 2 0.292 7.303 1.894 1.00 20.00 H new ATOM 0 HE2 PHE A 2 3.344 5.943 4.532 1.00 20.00 H new ATOM 0 HZ PHE A 2 1.136 6.966 4.178 1.00 20.00 H new ATOM 35 N THR A 3 4.364 4.267 -2.956 1.00 20.00 N ATOM 36 CA THR A 3 5.249 3.768 -4.052 1.00 20.00 C ATOM 37 C THR A 3 5.759 5.006 -4.797 1.00 20.00 C ATOM 38 O THR A 3 5.008 5.923 -5.063 1.00 20.00 O ATOM 39 CB THR A 3 4.460 2.872 -5.032 1.00 20.00 C ATOM 40 OG1 THR A 3 3.228 3.551 -5.223 1.00 20.00 O ATOM 41 CG2 THR A 3 4.109 1.487 -4.451 1.00 20.00 C ATOM 0 H THR A 3 3.792 5.072 -3.213 1.00 20.00 H new ATOM 0 HA THR A 3 6.065 3.173 -3.642 1.00 20.00 H new ATOM 0 HB THR A 3 5.058 2.708 -5.929 1.00 20.00 H new ATOM 0 HG1 THR A 3 3.399 4.506 -5.361 1.00 20.00 H new ATOM 0 HG21 THR A 3 3.556 0.911 -5.193 1.00 20.00 H new ATOM 0 HG22 THR A 3 5.026 0.958 -4.191 1.00 20.00 H new ATOM 0 HG23 THR A 3 3.497 1.612 -3.558 1.00 20.00 H new ATOM 49 N ASN A 4 7.027 4.997 -5.113 1.00 20.00 N ATOM 50 CA ASN A 4 7.635 6.151 -5.835 1.00 20.00 C ATOM 51 C ASN A 4 7.423 6.028 -7.340 1.00 20.00 C ATOM 52 O ASN A 4 8.291 6.349 -8.129 1.00 20.00 O ATOM 53 CB ASN A 4 9.124 6.184 -5.509 1.00 20.00 C ATOM 54 CG ASN A 4 9.257 6.202 -3.989 1.00 20.00 C ATOM 55 OD1 ASN A 4 9.379 5.173 -3.355 1.00 20.00 O ATOM 56 ND2 ASN A 4 9.237 7.349 -3.368 1.00 20.00 N ATOM 0 H ASN A 4 7.671 4.235 -4.900 1.00 20.00 H new ATOM 0 HA ASN A 4 7.157 7.077 -5.514 1.00 20.00 H new ATOM 0 HB2 ASN A 4 9.628 5.313 -5.928 1.00 20.00 H new ATOM 0 HB3 ASN A 4 9.593 7.065 -5.946 1.00 20.00 H new ATOM 0 HD21 ASN A 4 9.324 7.381 -2.352 1.00 20.00 H new ATOM 0 HD22 ASN A 4 9.135 8.214 -3.898 1.00 20.00 H new ATOM 63 N VAL A 5 6.257 5.561 -7.680 1.00 20.00 N ATOM 64 CA VAL A 5 5.888 5.380 -9.112 1.00 20.00 C ATOM 65 C VAL A 5 5.035 6.562 -9.575 1.00 20.00 C ATOM 66 O VAL A 5 3.992 6.791 -8.998 1.00 20.00 O ATOM 67 CB VAL A 5 5.108 4.062 -9.245 1.00 20.00 C ATOM 68 CG1 VAL A 5 4.476 3.940 -10.631 1.00 20.00 C ATOM 69 CG2 VAL A 5 6.067 2.890 -9.061 1.00 20.00 C ATOM 0 H VAL A 5 5.531 5.292 -7.016 1.00 20.00 H new ATOM 0 HA VAL A 5 6.780 5.340 -9.736 1.00 20.00 H new ATOM 0 HB VAL A 5 4.325 4.052 -8.487 1.00 20.00 H new ATOM 0 HG11 VAL A 5 3.930 2.999 -10.700 1.00 20.00 H new ATOM 0 HG12 VAL A 5 3.789 4.771 -10.792 1.00 20.00 H new ATOM 0 HG13 VAL A 5 5.258 3.963 -11.391 1.00 20.00 H new ATOM 0 HG21 VAL A 5 5.518 1.953 -9.154 1.00 20.00 H new ATOM 0 HG22 VAL A 5 6.845 2.933 -9.824 1.00 20.00 H new ATOM 0 HG23 VAL A 5 6.524 2.946 -8.073 1.00 20.00 H new ATOM 79 N SER A 6 5.460 7.294 -10.573 1.00 20.00 N ATOM 80 CA SER A 6 4.630 8.443 -11.030 1.00 20.00 C ATOM 81 C SER A 6 3.454 7.897 -11.841 1.00 20.00 C ATOM 82 O SER A 6 3.463 6.745 -12.229 1.00 20.00 O ATOM 83 CB SER A 6 5.492 9.364 -11.892 1.00 20.00 C ATOM 84 OG SER A 6 6.481 9.820 -10.980 1.00 20.00 O ATOM 0 H SER A 6 6.331 7.148 -11.082 1.00 20.00 H new ATOM 0 HA SER A 6 4.250 9.010 -10.180 1.00 20.00 H new ATOM 0 HB2 SER A 6 5.934 8.832 -12.734 1.00 20.00 H new ATOM 0 HB3 SER A 6 4.912 10.189 -12.305 1.00 20.00 H new ATOM 0 HG SER A 6 7.097 10.427 -11.442 1.00 20.00 H new ATOM 90 N CYS A 7 2.472 8.722 -12.078 1.00 20.00 N ATOM 91 CA CYS A 7 1.295 8.241 -12.860 1.00 20.00 C ATOM 92 C CYS A 7 0.489 9.366 -13.524 1.00 20.00 C ATOM 93 O CYS A 7 0.192 10.374 -12.914 1.00 20.00 O ATOM 94 CB CYS A 7 0.442 7.454 -11.893 1.00 20.00 C ATOM 95 SG CYS A 7 0.343 8.171 -10.235 1.00 20.00 S ATOM 0 H CYS A 7 2.431 9.694 -11.770 1.00 20.00 H new ATOM 0 HA CYS A 7 1.639 7.631 -13.695 1.00 20.00 H new ATOM 0 HB2 CYS A 7 -0.565 7.370 -12.301 1.00 20.00 H new ATOM 0 HB3 CYS A 7 0.840 6.442 -11.816 1.00 20.00 H new ATOM 100 N THR A 8 0.165 9.141 -14.770 1.00 20.00 N ATOM 101 CA THR A 8 -0.620 10.134 -15.560 1.00 20.00 C ATOM 102 C THR A 8 -2.099 9.723 -15.587 1.00 20.00 C ATOM 103 O THR A 8 -2.981 10.555 -15.655 1.00 20.00 O ATOM 104 CB THR A 8 -0.055 10.172 -16.977 1.00 20.00 C ATOM 105 OG1 THR A 8 1.308 10.508 -16.764 1.00 20.00 O ATOM 106 CG2 THR A 8 -0.602 11.353 -17.786 1.00 20.00 C ATOM 0 H THR A 8 0.416 8.295 -15.282 1.00 20.00 H new ATOM 0 HA THR A 8 -0.547 11.122 -15.106 1.00 20.00 H new ATOM 0 HB THR A 8 -0.276 9.241 -17.499 1.00 20.00 H new ATOM 0 HG1 THR A 8 1.771 10.558 -17.626 1.00 20.00 H new ATOM 0 HG21 THR A 8 -0.172 11.338 -18.787 1.00 20.00 H new ATOM 0 HG22 THR A 8 -1.687 11.275 -17.856 1.00 20.00 H new ATOM 0 HG23 THR A 8 -0.337 12.287 -17.291 1.00 20.00 H new ATOM 114 N THR A 9 -2.314 8.432 -15.534 1.00 20.00 N ATOM 115 CA THR A 9 -3.701 7.867 -15.552 1.00 20.00 C ATOM 116 C THR A 9 -3.842 6.736 -14.514 1.00 20.00 C ATOM 117 O THR A 9 -2.965 5.912 -14.362 1.00 20.00 O ATOM 118 CB THR A 9 -3.997 7.307 -16.943 1.00 20.00 C ATOM 119 OG1 THR A 9 -2.965 6.351 -17.147 1.00 20.00 O ATOM 120 CG2 THR A 9 -3.772 8.347 -18.049 1.00 20.00 C ATOM 0 H THR A 9 -1.574 7.732 -15.478 1.00 20.00 H new ATOM 0 HA THR A 9 -4.405 8.661 -15.305 1.00 20.00 H new ATOM 0 HB THR A 9 -5.025 6.949 -16.987 1.00 20.00 H new ATOM 0 HG1 THR A 9 -3.076 5.933 -18.026 1.00 20.00 H new ATOM 0 HG21 THR A 9 -3.995 7.901 -19.018 1.00 20.00 H new ATOM 0 HG22 THR A 9 -4.427 9.202 -17.883 1.00 20.00 H new ATOM 0 HG23 THR A 9 -2.733 8.677 -18.032 1.00 20.00 H new ATOM 128 N SER A 10 -4.954 6.720 -13.828 1.00 20.00 N ATOM 129 CA SER A 10 -5.223 5.675 -12.782 1.00 20.00 C ATOM 130 C SER A 10 -4.941 4.209 -13.173 1.00 20.00 C ATOM 131 O SER A 10 -4.601 3.399 -12.332 1.00 20.00 O ATOM 132 CB SER A 10 -6.684 5.799 -12.363 1.00 20.00 C ATOM 133 OG SER A 10 -7.402 5.636 -13.578 1.00 20.00 O ATOM 0 H SER A 10 -5.706 7.399 -13.947 1.00 20.00 H new ATOM 0 HA SER A 10 -4.514 5.881 -11.980 1.00 20.00 H new ATOM 0 HB2 SER A 10 -6.956 5.037 -11.633 1.00 20.00 H new ATOM 0 HB3 SER A 10 -6.888 6.767 -11.905 1.00 20.00 H new ATOM 0 HG SER A 10 -8.364 5.700 -13.401 1.00 20.00 H new ATOM 139 N LYS A 11 -5.083 3.885 -14.429 1.00 20.00 N ATOM 140 CA LYS A 11 -4.827 2.474 -14.865 1.00 20.00 C ATOM 141 C LYS A 11 -3.407 2.012 -14.476 1.00 20.00 C ATOM 142 O LYS A 11 -3.147 0.842 -14.262 1.00 20.00 O ATOM 143 CB LYS A 11 -4.966 2.369 -16.391 1.00 20.00 C ATOM 144 CG LYS A 11 -6.256 3.049 -16.883 1.00 20.00 C ATOM 145 CD LYS A 11 -6.379 2.791 -18.398 1.00 20.00 C ATOM 146 CE LYS A 11 -7.551 3.597 -18.997 1.00 20.00 C ATOM 147 NZ LYS A 11 -7.255 5.061 -18.980 1.00 20.00 N ATOM 0 H LYS A 11 -5.363 4.527 -15.170 1.00 20.00 H new ATOM 0 HA LYS A 11 -5.558 1.838 -14.365 1.00 20.00 H new ATOM 0 HB2 LYS A 11 -4.103 2.832 -16.870 1.00 20.00 H new ATOM 0 HB3 LYS A 11 -4.970 1.320 -16.687 1.00 20.00 H new ATOM 0 HG2 LYS A 11 -7.123 2.650 -16.356 1.00 20.00 H new ATOM 0 HG3 LYS A 11 -6.225 4.119 -16.679 1.00 20.00 H new ATOM 0 HD2 LYS A 11 -5.449 3.068 -18.895 1.00 20.00 H new ATOM 0 HD3 LYS A 11 -6.533 1.727 -18.579 1.00 20.00 H new ATOM 0 HE2 LYS A 11 -7.736 3.271 -20.021 1.00 20.00 H new ATOM 0 HE3 LYS A 11 -8.461 3.399 -18.430 1.00 20.00 H new ATOM 0 HZ1 LYS A 11 -7.933 5.559 -19.591 1.00 20.00 H new ATOM 0 HZ2 LYS A 11 -7.336 5.420 -18.007 1.00 20.00 H new ATOM 0 HZ3 LYS A 11 -6.289 5.224 -19.330 1.00 20.00 H new ATOM 161 N GLU A 12 -2.527 2.971 -14.388 1.00 20.00 N ATOM 162 CA GLU A 12 -1.107 2.705 -14.031 1.00 20.00 C ATOM 163 C GLU A 12 -1.018 2.136 -12.627 1.00 20.00 C ATOM 164 O GLU A 12 -0.427 1.101 -12.376 1.00 20.00 O ATOM 165 CB GLU A 12 -0.374 4.057 -14.163 1.00 20.00 C ATOM 166 CG GLU A 12 1.157 3.936 -14.150 1.00 20.00 C ATOM 167 CD GLU A 12 1.721 3.435 -12.814 1.00 20.00 C ATOM 168 OE1 GLU A 12 1.280 3.933 -11.791 1.00 20.00 O ATOM 169 OE2 GLU A 12 2.576 2.572 -12.911 1.00 20.00 O ATOM 0 H GLU A 12 -2.741 3.955 -14.554 1.00 20.00 H new ATOM 0 HA GLU A 12 -0.648 1.964 -14.685 1.00 20.00 H new ATOM 0 HB2 GLU A 12 -0.683 4.538 -15.091 1.00 20.00 H new ATOM 0 HB3 GLU A 12 -0.685 4.709 -13.347 1.00 20.00 H new ATOM 0 HG2 GLU A 12 1.466 3.256 -14.944 1.00 20.00 H new ATOM 0 HG3 GLU A 12 1.592 4.909 -14.377 1.00 20.00 H new ATOM 176 N CYS A 13 -1.631 2.861 -11.743 1.00 20.00 N ATOM 177 CA CYS A 13 -1.634 2.437 -10.324 1.00 20.00 C ATOM 178 C CYS A 13 -2.102 1.011 -10.117 1.00 20.00 C ATOM 179 O CYS A 13 -1.559 0.306 -9.294 1.00 20.00 O ATOM 180 CB CYS A 13 -2.537 3.342 -9.542 1.00 20.00 C ATOM 181 SG CYS A 13 -1.990 5.020 -9.211 1.00 20.00 S ATOM 0 H CYS A 13 -2.130 3.728 -11.941 1.00 20.00 H new ATOM 0 HA CYS A 13 -0.600 2.495 -9.983 1.00 20.00 H new ATOM 0 HB2 CYS A 13 -3.487 3.402 -10.073 1.00 20.00 H new ATOM 0 HB3 CYS A 13 -2.737 2.863 -8.583 1.00 20.00 H new ATOM 186 N TRP A 14 -3.086 0.606 -10.868 1.00 20.00 N ATOM 187 CA TRP A 14 -3.580 -0.788 -10.685 1.00 20.00 C ATOM 188 C TRP A 14 -2.489 -1.829 -10.914 1.00 20.00 C ATOM 189 O TRP A 14 -2.228 -2.624 -10.032 1.00 20.00 O ATOM 190 CB TRP A 14 -4.767 -0.988 -11.636 1.00 20.00 C ATOM 191 CG TRP A 14 -5.968 -0.383 -10.898 1.00 20.00 C ATOM 192 CD1 TRP A 14 -5.997 0.863 -10.347 1.00 20.00 C ATOM 193 CD2 TRP A 14 -7.152 -0.993 -10.671 1.00 20.00 C ATOM 194 NE1 TRP A 14 -7.200 0.923 -9.817 1.00 20.00 N ATOM 195 CE2 TRP A 14 -7.971 -0.143 -9.958 1.00 20.00 C ATOM 196 CE3 TRP A 14 -7.617 -2.248 -11.020 1.00 20.00 C ATOM 197 CZ2 TRP A 14 -9.242 -0.535 -9.593 1.00 20.00 C ATOM 198 CZ3 TRP A 14 -8.890 -2.645 -10.655 1.00 20.00 C ATOM 199 CH2 TRP A 14 -9.702 -1.788 -9.940 1.00 20.00 C ATOM 0 H TRP A 14 -3.559 1.160 -11.582 1.00 20.00 H new ATOM 0 HA TRP A 14 -3.896 -0.930 -9.652 1.00 20.00 H new ATOM 0 HB2 TRP A 14 -4.597 -0.490 -12.590 1.00 20.00 H new ATOM 0 HB3 TRP A 14 -4.927 -2.044 -11.852 1.00 20.00 H new ATOM 0 HD1 TRP A 14 -5.223 1.616 -10.346 1.00 20.00 H new ATOM 0 HE1 TRP A 14 -7.523 1.753 -9.320 1.00 20.00 H new ATOM 0 HE3 TRP A 14 -6.983 -2.920 -11.580 1.00 20.00 H new ATOM 0 HZ2 TRP A 14 -9.876 0.139 -9.036 1.00 20.00 H new ATOM 0 HZ3 TRP A 14 -9.249 -3.626 -10.929 1.00 20.00 H new ATOM 0 HH2 TRP A 14 -10.696 -2.098 -9.653 1.00 20.00 H new ATOM 210 N SER A 15 -1.871 -1.816 -12.063 1.00 20.00 N ATOM 211 CA SER A 15 -0.795 -2.824 -12.305 1.00 20.00 C ATOM 212 C SER A 15 0.197 -2.838 -11.128 1.00 20.00 C ATOM 213 O SER A 15 0.510 -3.872 -10.576 1.00 20.00 O ATOM 214 CB SER A 15 -0.058 -2.466 -13.593 1.00 20.00 C ATOM 215 OG SER A 15 0.995 -3.418 -13.646 1.00 20.00 O ATOM 0 H SER A 15 -2.056 -1.169 -12.829 1.00 20.00 H new ATOM 0 HA SER A 15 -1.243 -3.814 -12.396 1.00 20.00 H new ATOM 0 HB2 SER A 15 -0.711 -2.540 -14.463 1.00 20.00 H new ATOM 0 HB3 SER A 15 0.324 -1.445 -13.567 1.00 20.00 H new ATOM 0 HG SER A 15 1.532 -3.268 -14.452 1.00 20.00 H new ATOM 221 N VAL A 16 0.665 -1.677 -10.763 1.00 20.00 N ATOM 222 CA VAL A 16 1.635 -1.584 -9.629 1.00 20.00 C ATOM 223 C VAL A 16 1.109 -2.193 -8.315 1.00 20.00 C ATOM 224 O VAL A 16 1.763 -3.051 -7.753 1.00 20.00 O ATOM 225 CB VAL A 16 1.972 -0.094 -9.499 1.00 20.00 C ATOM 226 CG1 VAL A 16 2.842 0.182 -8.270 1.00 20.00 C ATOM 227 CG2 VAL A 16 2.763 0.290 -10.739 1.00 20.00 C ATOM 0 H VAL A 16 0.420 -0.788 -11.198 1.00 20.00 H new ATOM 0 HA VAL A 16 2.525 -2.178 -9.836 1.00 20.00 H new ATOM 0 HB VAL A 16 1.050 0.478 -9.395 1.00 20.00 H new ATOM 0 HG11 VAL A 16 3.060 1.248 -8.211 1.00 20.00 H new ATOM 0 HG12 VAL A 16 2.311 -0.130 -7.371 1.00 20.00 H new ATOM 0 HG13 VAL A 16 3.775 -0.375 -8.352 1.00 20.00 H new ATOM 0 HG21 VAL A 16 3.026 1.347 -10.690 1.00 20.00 H new ATOM 0 HG22 VAL A 16 3.673 -0.308 -10.790 1.00 20.00 H new ATOM 0 HG23 VAL A 16 2.158 0.107 -11.627 1.00 20.00 H new ATOM 237 N CYS A 17 -0.036 -1.741 -7.866 1.00 20.00 N ATOM 238 CA CYS A 17 -0.645 -2.264 -6.597 1.00 20.00 C ATOM 239 C CYS A 17 -0.682 -3.802 -6.647 1.00 20.00 C ATOM 240 O CYS A 17 -0.411 -4.472 -5.673 1.00 20.00 O ATOM 241 CB CYS A 17 -2.070 -1.731 -6.469 1.00 20.00 C ATOM 242 SG CYS A 17 -2.314 0.061 -6.540 1.00 20.00 S ATOM 0 H CYS A 17 -0.586 -1.019 -8.332 1.00 20.00 H new ATOM 0 HA CYS A 17 -0.051 -1.939 -5.743 1.00 20.00 H new ATOM 0 HB2 CYS A 17 -2.668 -2.181 -7.261 1.00 20.00 H new ATOM 0 HB3 CYS A 17 -2.476 -2.086 -5.522 1.00 20.00 H new ATOM 247 N GLN A 18 -1.024 -4.343 -7.783 1.00 20.00 N ATOM 248 CA GLN A 18 -1.073 -5.831 -7.896 1.00 20.00 C ATOM 249 C GLN A 18 0.333 -6.477 -7.850 1.00 20.00 C ATOM 250 O GLN A 18 0.551 -7.449 -7.155 1.00 20.00 O ATOM 251 CB GLN A 18 -1.780 -6.180 -9.217 1.00 20.00 C ATOM 252 CG GLN A 18 -3.230 -5.661 -9.196 1.00 20.00 C ATOM 253 CD GLN A 18 -3.880 -5.966 -10.552 1.00 20.00 C ATOM 254 OE1 GLN A 18 -4.221 -5.070 -11.299 1.00 20.00 O ATOM 255 NE2 GLN A 18 -4.069 -7.207 -10.907 1.00 20.00 N ATOM 0 H GLN A 18 -1.269 -3.829 -8.629 1.00 20.00 H new ATOM 0 HA GLN A 18 -1.619 -6.231 -7.042 1.00 20.00 H new ATOM 0 HB2 GLN A 18 -1.240 -5.739 -10.055 1.00 20.00 H new ATOM 0 HB3 GLN A 18 -1.774 -7.260 -9.367 1.00 20.00 H new ATOM 0 HG2 GLN A 18 -3.791 -6.138 -8.392 1.00 20.00 H new ATOM 0 HG3 GLN A 18 -3.245 -4.588 -9.002 1.00 20.00 H new ATOM 0 HE21 GLN A 18 -3.785 -7.964 -10.285 1.00 20.00 H new ATOM 0 HE22 GLN A 18 -4.500 -7.420 -11.806 1.00 20.00 H new ATOM 264 N ARG A 19 1.246 -5.920 -8.599 1.00 20.00 N ATOM 265 CA ARG A 19 2.649 -6.447 -8.645 1.00 20.00 C ATOM 266 C ARG A 19 3.433 -6.523 -7.316 1.00 20.00 C ATOM 267 O ARG A 19 3.829 -7.591 -6.893 1.00 20.00 O ATOM 268 CB ARG A 19 3.458 -5.583 -9.626 1.00 20.00 C ATOM 269 CG ARG A 19 3.105 -5.939 -11.084 1.00 20.00 C ATOM 270 CD ARG A 19 3.847 -4.957 -12.018 1.00 20.00 C ATOM 271 NE ARG A 19 3.581 -5.312 -13.449 1.00 20.00 N ATOM 272 CZ ARG A 19 4.356 -6.143 -14.104 1.00 20.00 C ATOM 273 NH1 ARG A 19 5.390 -6.686 -13.520 1.00 20.00 N ATOM 274 NH2 ARG A 19 4.070 -6.410 -15.350 1.00 20.00 N ATOM 0 H ARG A 19 1.080 -5.108 -9.193 1.00 20.00 H new ATOM 0 HA ARG A 19 2.531 -7.487 -8.949 1.00 20.00 H new ATOM 0 HB2 ARG A 19 3.253 -4.528 -9.444 1.00 20.00 H new ATOM 0 HB3 ARG A 19 4.524 -5.734 -9.457 1.00 20.00 H new ATOM 0 HG2 ARG A 19 3.396 -6.966 -11.305 1.00 20.00 H new ATOM 0 HG3 ARG A 19 2.028 -5.872 -11.241 1.00 20.00 H new ATOM 0 HD2 ARG A 19 3.519 -3.936 -11.821 1.00 20.00 H new ATOM 0 HD3 ARG A 19 4.918 -4.992 -11.819 1.00 20.00 H new ATOM 0 HE ARG A 19 2.779 -4.898 -13.925 1.00 20.00 H new ATOM 0 HH11 ARG A 19 5.600 -6.465 -12.547 1.00 20.00 H new ATOM 0 HH12 ARG A 19 5.987 -7.331 -14.037 1.00 20.00 H new ATOM 0 HH21 ARG A 19 3.260 -5.976 -15.792 1.00 20.00 H new ATOM 0 HH22 ARG A 19 4.657 -7.053 -15.881 1.00 20.00 H new ATOM 288 N LEU A 20 3.629 -5.386 -6.701 1.00 20.00 N ATOM 289 CA LEU A 20 4.389 -5.315 -5.408 1.00 20.00 C ATOM 290 C LEU A 20 3.540 -5.595 -4.182 1.00 20.00 C ATOM 291 O LEU A 20 4.039 -6.057 -3.173 1.00 20.00 O ATOM 292 CB LEU A 20 4.976 -3.917 -5.200 1.00 20.00 C ATOM 293 CG LEU A 20 6.118 -3.581 -6.177 1.00 20.00 C ATOM 294 CD1 LEU A 20 6.346 -2.058 -6.110 1.00 20.00 C ATOM 295 CD2 LEU A 20 7.420 -4.259 -5.727 1.00 20.00 C ATOM 0 H LEU A 20 3.291 -4.486 -7.042 1.00 20.00 H new ATOM 0 HA LEU A 20 5.157 -6.083 -5.501 1.00 20.00 H new ATOM 0 HB2 LEU A 20 4.183 -3.178 -5.312 1.00 20.00 H new ATOM 0 HB3 LEU A 20 5.346 -3.835 -4.178 1.00 20.00 H new ATOM 0 HG LEU A 20 5.855 -3.920 -7.179 1.00 20.00 H new ATOM 0 HD11 LEU A 20 7.151 -1.780 -6.791 1.00 20.00 H new ATOM 0 HD12 LEU A 20 5.431 -1.540 -6.399 1.00 20.00 H new ATOM 0 HD13 LEU A 20 6.618 -1.775 -5.093 1.00 20.00 H new ATOM 0 HD21 LEU A 20 8.219 -4.013 -6.427 1.00 20.00 H new ATOM 0 HD22 LEU A 20 7.688 -3.906 -4.731 1.00 20.00 H new ATOM 0 HD23 LEU A 20 7.278 -5.339 -5.703 1.00 20.00 H new ATOM 307 N HIS A 21 2.278 -5.303 -4.319 1.00 20.00 N ATOM 308 CA HIS A 21 1.352 -5.510 -3.178 1.00 20.00 C ATOM 309 C HIS A 21 0.354 -6.639 -3.452 1.00 20.00 C ATOM 310 O HIS A 21 0.372 -7.248 -4.501 1.00 20.00 O ATOM 311 CB HIS A 21 0.651 -4.164 -2.970 1.00 20.00 C ATOM 312 CG HIS A 21 1.483 -3.020 -3.606 1.00 20.00 C ATOM 313 ND1 HIS A 21 1.725 -2.856 -4.865 1.00 20.00 N ATOM 314 CD2 HIS A 21 2.124 -1.943 -3.039 1.00 20.00 C ATOM 315 CE1 HIS A 21 2.436 -1.794 -5.054 1.00 20.00 C ATOM 316 NE2 HIS A 21 2.713 -1.187 -3.937 1.00 20.00 N ATOM 0 H HIS A 21 1.851 -4.932 -5.168 1.00 20.00 H new ATOM 0 HA HIS A 21 1.888 -5.820 -2.281 1.00 20.00 H new ATOM 0 HB2 HIS A 21 -0.343 -4.191 -3.416 1.00 20.00 H new ATOM 0 HB3 HIS A 21 0.517 -3.977 -1.905 1.00 20.00 H new ATOM 0 HD1 HIS A 21 1.400 -3.478 -5.605 1.00 20.00 H new ATOM 0 HD2 HIS A 21 2.141 -1.742 -1.978 1.00 20.00 H new ATOM 0 HE1 HIS A 21 2.762 -1.451 -6.025 1.00 20.00 H new ATOM 324 N ASN A 22 -0.489 -6.877 -2.482 1.00 20.00 N ATOM 325 CA ASN A 22 -1.522 -7.949 -2.604 1.00 20.00 C ATOM 326 C ASN A 22 -2.858 -7.329 -2.192 1.00 20.00 C ATOM 327 O ASN A 22 -3.469 -7.687 -1.204 1.00 20.00 O ATOM 328 CB ASN A 22 -1.138 -9.114 -1.684 1.00 20.00 C ATOM 329 CG ASN A 22 0.154 -9.739 -2.221 1.00 20.00 C ATOM 330 OD1 ASN A 22 1.233 -9.206 -2.060 1.00 20.00 O ATOM 331 ND2 ASN A 22 0.086 -10.871 -2.870 1.00 20.00 N ATOM 0 H ASN A 22 -0.506 -6.368 -1.599 1.00 20.00 H new ATOM 0 HA ASN A 22 -1.595 -8.337 -3.620 1.00 20.00 H new ATOM 0 HB2 ASN A 22 -0.994 -8.761 -0.663 1.00 20.00 H new ATOM 0 HB3 ASN A 22 -1.936 -9.856 -1.656 1.00 20.00 H new ATOM 0 HD21 ASN A 22 0.935 -11.300 -3.237 1.00 20.00 H new ATOM 0 HD22 ASN A 22 -0.816 -11.325 -3.010 1.00 20.00 H new ATOM 338 N THR A 23 -3.241 -6.393 -3.015 1.00 20.00 N ATOM 339 CA THR A 23 -4.512 -5.640 -2.827 1.00 20.00 C ATOM 340 C THR A 23 -5.101 -5.420 -4.239 1.00 20.00 C ATOM 341 O THR A 23 -5.045 -6.319 -5.056 1.00 20.00 O ATOM 342 CB THR A 23 -4.121 -4.329 -2.077 1.00 20.00 C ATOM 343 OG1 THR A 23 -5.331 -3.614 -1.866 1.00 20.00 O ATOM 344 CG2 THR A 23 -3.248 -3.400 -2.946 1.00 20.00 C ATOM 0 H THR A 23 -2.707 -6.110 -3.837 1.00 20.00 H new ATOM 0 HA THR A 23 -5.276 -6.144 -2.236 1.00 20.00 H new ATOM 0 HB THR A 23 -3.578 -4.597 -1.171 1.00 20.00 H new ATOM 0 HG1 THR A 23 -5.138 -2.777 -1.393 1.00 20.00 H new ATOM 0 HG21 THR A 23 -3.001 -2.501 -2.382 1.00 20.00 H new ATOM 0 HG22 THR A 23 -2.330 -3.918 -3.224 1.00 20.00 H new ATOM 0 HG23 THR A 23 -3.796 -3.124 -3.847 1.00 20.00 H new ATOM 352 N SER A 24 -5.642 -4.264 -4.513 1.00 20.00 N ATOM 353 CA SER A 24 -6.227 -3.993 -5.863 1.00 20.00 C ATOM 354 C SER A 24 -6.511 -2.495 -6.014 1.00 20.00 C ATOM 355 O SER A 24 -6.142 -1.868 -6.988 1.00 20.00 O ATOM 356 CB SER A 24 -7.542 -4.757 -6.029 1.00 20.00 C ATOM 357 OG SER A 24 -8.074 -4.228 -7.236 1.00 20.00 O ATOM 0 H SER A 24 -5.705 -3.487 -3.855 1.00 20.00 H new ATOM 0 HA SER A 24 -5.514 -4.317 -6.621 1.00 20.00 H new ATOM 0 HB2 SER A 24 -7.377 -5.832 -6.099 1.00 20.00 H new ATOM 0 HB3 SER A 24 -8.213 -4.591 -5.186 1.00 20.00 H new ATOM 0 HG SER A 24 -8.930 -4.662 -7.434 1.00 20.00 H new ATOM 363 N ARG A 25 -7.173 -1.989 -5.010 1.00 20.00 N ATOM 364 CA ARG A 25 -7.553 -0.548 -4.960 1.00 20.00 C ATOM 365 C ARG A 25 -6.337 0.379 -4.887 1.00 20.00 C ATOM 366 O ARG A 25 -5.551 0.339 -3.958 1.00 20.00 O ATOM 367 CB ARG A 25 -8.453 -0.334 -3.732 1.00 20.00 C ATOM 368 CG ARG A 25 -9.855 -0.911 -3.998 1.00 20.00 C ATOM 369 CD ARG A 25 -10.720 0.142 -4.723 1.00 20.00 C ATOM 370 NE ARG A 25 -11.004 1.237 -3.747 1.00 20.00 N ATOM 371 CZ ARG A 25 -11.888 2.164 -4.012 1.00 20.00 C ATOM 372 NH1 ARG A 25 -12.539 2.144 -5.146 1.00 20.00 N ATOM 373 NH2 ARG A 25 -12.090 3.093 -3.116 1.00 20.00 N ATOM 0 H ARG A 25 -7.475 -2.530 -4.200 1.00 20.00 H new ATOM 0 HA ARG A 25 -8.079 -0.297 -5.881 1.00 20.00 H new ATOM 0 HB2 ARG A 25 -8.012 -0.816 -2.860 1.00 20.00 H new ATOM 0 HB3 ARG A 25 -8.526 0.730 -3.505 1.00 20.00 H new ATOM 0 HG2 ARG A 25 -9.779 -1.813 -4.604 1.00 20.00 H new ATOM 0 HG3 ARG A 25 -10.326 -1.198 -3.058 1.00 20.00 H new ATOM 0 HD2 ARG A 25 -10.197 0.532 -5.596 1.00 20.00 H new ATOM 0 HD3 ARG A 25 -11.648 -0.304 -5.080 1.00 20.00 H new ATOM 0 HE ARG A 25 -10.501 1.262 -2.860 1.00 20.00 H new ATOM 0 HH11 ARG A 25 -12.358 1.405 -5.825 1.00 20.00 H new ATOM 0 HH12 ARG A 25 -13.228 2.867 -5.351 1.00 20.00 H new ATOM 0 HH21 ARG A 25 -11.565 3.081 -2.241 1.00 20.00 H new ATOM 0 HH22 ARG A 25 -12.772 3.831 -3.291 1.00 20.00 H new ATOM 387 N GLY A 26 -6.228 1.203 -5.893 1.00 20.00 N ATOM 388 CA GLY A 26 -5.099 2.167 -5.959 1.00 20.00 C ATOM 389 C GLY A 26 -5.504 3.337 -6.848 1.00 20.00 C ATOM 390 O GLY A 26 -6.369 3.204 -7.692 1.00 20.00 O ATOM 0 H GLY A 26 -6.879 1.248 -6.677 1.00 20.00 H new ATOM 0 HA2 GLY A 26 -4.847 2.522 -4.960 1.00 20.00 H new ATOM 0 HA3 GLY A 26 -4.209 1.680 -6.358 1.00 20.00 H new ATOM 394 N LYS A 27 -4.862 4.454 -6.637 1.00 20.00 N ATOM 395 CA LYS A 27 -5.193 5.652 -7.456 1.00 20.00 C ATOM 396 C LYS A 27 -3.991 6.590 -7.486 1.00 20.00 C ATOM 397 O LYS A 27 -3.030 6.377 -6.773 1.00 20.00 O ATOM 398 CB LYS A 27 -6.435 6.313 -6.834 1.00 20.00 C ATOM 399 CG LYS A 27 -6.179 6.773 -5.398 1.00 20.00 C ATOM 400 CD LYS A 27 -7.555 7.065 -4.783 1.00 20.00 C ATOM 401 CE LYS A 27 -7.391 7.619 -3.363 1.00 20.00 C ATOM 402 NZ LYS A 27 -6.722 8.950 -3.405 1.00 20.00 N ATOM 0 H LYS A 27 -4.130 4.587 -5.940 1.00 20.00 H new ATOM 0 HA LYS A 27 -5.418 5.387 -8.489 1.00 20.00 H new ATOM 0 HB2 LYS A 27 -6.733 7.168 -7.441 1.00 20.00 H new ATOM 0 HB3 LYS A 27 -7.266 5.608 -6.846 1.00 20.00 H new ATOM 0 HG2 LYS A 27 -5.656 6.003 -4.831 1.00 20.00 H new ATOM 0 HG3 LYS A 27 -5.550 7.663 -5.382 1.00 20.00 H new ATOM 0 HD2 LYS A 27 -8.093 7.783 -5.402 1.00 20.00 H new ATOM 0 HD3 LYS A 27 -8.152 6.153 -4.759 1.00 20.00 H new ATOM 0 HE2 LYS A 27 -8.366 7.709 -2.885 1.00 20.00 H new ATOM 0 HE3 LYS A 27 -6.803 6.927 -2.760 1.00 20.00 H new ATOM 0 HZ1 LYS A 27 -6.884 9.448 -2.507 1.00 20.00 H new ATOM 0 HZ2 LYS A 27 -5.700 8.821 -3.550 1.00 20.00 H new ATOM 0 HZ3 LYS A 27 -7.114 9.511 -4.188 1.00 20.00 H new ATOM 416 N CYS A 28 -4.079 7.600 -8.310 1.00 20.00 N ATOM 417 CA CYS A 28 -2.952 8.571 -8.430 1.00 20.00 C ATOM 418 C CYS A 28 -3.175 10.014 -7.961 1.00 20.00 C ATOM 419 O CYS A 28 -4.221 10.592 -8.183 1.00 20.00 O ATOM 420 CB CYS A 28 -2.549 8.585 -9.893 1.00 20.00 C ATOM 421 SG CYS A 28 -1.108 9.567 -10.355 1.00 20.00 S ATOM 0 H CYS A 28 -4.884 7.795 -8.906 1.00 20.00 H new ATOM 0 HA CYS A 28 -2.191 8.212 -7.737 1.00 20.00 H new ATOM 0 HB2 CYS A 28 -2.366 7.555 -10.201 1.00 20.00 H new ATOM 0 HB3 CYS A 28 -3.400 8.944 -10.472 1.00 20.00 H new ATOM 426 N MET A 29 -2.160 10.546 -7.319 1.00 20.00 N ATOM 427 CA MET A 29 -2.215 11.941 -6.812 1.00 20.00 C ATOM 428 C MET A 29 -1.116 12.629 -7.616 1.00 20.00 C ATOM 429 O MET A 29 -0.139 11.983 -7.954 1.00 20.00 O ATOM 430 CB MET A 29 -1.889 11.986 -5.327 1.00 20.00 C ATOM 431 CG MET A 29 -2.916 11.120 -4.602 1.00 20.00 C ATOM 432 SD MET A 29 -3.208 11.473 -2.850 1.00 20.00 S ATOM 433 CE MET A 29 -4.446 12.762 -3.134 1.00 20.00 C ATOM 0 H MET A 29 -1.285 10.058 -7.126 1.00 20.00 H new ATOM 0 HA MET A 29 -3.196 12.404 -6.921 1.00 20.00 H new ATOM 0 HB2 MET A 29 -0.880 11.616 -5.145 1.00 20.00 H new ATOM 0 HB3 MET A 29 -1.924 13.011 -4.958 1.00 20.00 H new ATOM 0 HG2 MET A 29 -3.866 11.212 -5.128 1.00 20.00 H new ATOM 0 HG3 MET A 29 -2.602 10.080 -4.689 1.00 20.00 H new ATOM 0 HE1 MET A 29 -4.793 13.151 -2.177 1.00 20.00 H new ATOM 0 HE2 MET A 29 -4.003 13.571 -3.715 1.00 20.00 H new ATOM 0 HE3 MET A 29 -5.290 12.342 -3.682 1.00 20.00 H new ATOM 443 N ASN A 30 -1.319 13.901 -7.863 1.00 20.00 N ATOM 444 CA ASN A 30 -0.360 14.742 -8.652 1.00 20.00 C ATOM 445 C ASN A 30 1.099 14.434 -8.343 1.00 20.00 C ATOM 446 O ASN A 30 1.958 14.567 -9.192 1.00 20.00 O ATOM 447 CB ASN A 30 -0.628 16.228 -8.347 1.00 20.00 C ATOM 448 CG ASN A 30 -2.086 16.565 -8.673 1.00 20.00 C ATOM 449 OD1 ASN A 30 -2.993 16.235 -7.935 1.00 20.00 O ATOM 450 ND2 ASN A 30 -2.357 17.221 -9.768 1.00 20.00 N ATOM 0 H ASN A 30 -2.141 14.410 -7.538 1.00 20.00 H new ATOM 0 HA ASN A 30 -0.524 14.513 -9.705 1.00 20.00 H new ATOM 0 HB2 ASN A 30 -0.422 16.437 -7.297 1.00 20.00 H new ATOM 0 HB3 ASN A 30 0.041 16.857 -8.935 1.00 20.00 H new ATOM 0 HD21 ASN A 30 -3.323 17.452 -9.998 1.00 20.00 H new ATOM 0 HD22 ASN A 30 -1.602 17.502 -10.394 1.00 20.00 H new ATOM 457 N LYS A 31 1.349 14.028 -7.136 1.00 20.00 N ATOM 458 CA LYS A 31 2.741 13.702 -6.766 1.00 20.00 C ATOM 459 C LYS A 31 3.163 12.303 -7.254 1.00 20.00 C ATOM 460 O LYS A 31 4.190 12.185 -7.890 1.00 20.00 O ATOM 461 CB LYS A 31 2.862 13.787 -5.247 1.00 20.00 C ATOM 462 CG LYS A 31 2.863 15.259 -4.810 1.00 20.00 C ATOM 463 CD LYS A 31 2.880 15.268 -3.275 1.00 20.00 C ATOM 464 CE LYS A 31 3.147 16.673 -2.726 1.00 20.00 C ATOM 465 NZ LYS A 31 4.526 17.108 -3.085 1.00 20.00 N ATOM 0 H LYS A 31 0.655 13.909 -6.398 1.00 20.00 H new ATOM 0 HA LYS A 31 3.407 14.416 -7.250 1.00 20.00 H new ATOM 0 HB2 LYS A 31 2.033 13.258 -4.776 1.00 20.00 H new ATOM 0 HB3 LYS A 31 3.779 13.299 -4.918 1.00 20.00 H new ATOM 0 HG2 LYS A 31 3.734 15.780 -5.209 1.00 20.00 H new ATOM 0 HG3 LYS A 31 1.981 15.775 -5.190 1.00 20.00 H new ATOM 0 HD2 LYS A 31 1.925 14.904 -2.897 1.00 20.00 H new ATOM 0 HD3 LYS A 31 3.647 14.583 -2.914 1.00 20.00 H new ATOM 0 HE2 LYS A 31 2.418 17.375 -3.131 1.00 20.00 H new ATOM 0 HE3 LYS A 31 3.026 16.678 -1.643 1.00 20.00 H new ATOM 0 HZ1 LYS A 31 4.823 17.877 -2.451 1.00 20.00 H new ATOM 0 HZ2 LYS A 31 5.180 16.305 -2.986 1.00 20.00 H new ATOM 0 HZ3 LYS A 31 4.539 17.445 -4.069 1.00 20.00 H new ATOM 479 N LYS A 32 2.386 11.283 -6.963 1.00 20.00 N ATOM 480 CA LYS A 32 2.764 9.893 -7.407 1.00 20.00 C ATOM 481 C LYS A 32 1.581 8.951 -7.151 1.00 20.00 C ATOM 482 O LYS A 32 0.534 9.392 -6.721 1.00 20.00 O ATOM 483 CB LYS A 32 4.021 9.422 -6.609 1.00 20.00 C ATOM 484 CG LYS A 32 5.304 9.497 -7.483 1.00 20.00 C ATOM 485 CD LYS A 32 6.470 10.033 -6.622 1.00 20.00 C ATOM 486 CE LYS A 32 7.694 10.336 -7.510 1.00 20.00 C ATOM 487 NZ LYS A 32 7.363 11.423 -8.474 1.00 20.00 N ATOM 0 H LYS A 32 1.512 11.348 -6.441 1.00 20.00 H new ATOM 0 HA LYS A 32 3.002 9.886 -8.471 1.00 20.00 H new ATOM 0 HB2 LYS A 32 4.145 10.043 -5.722 1.00 20.00 H new ATOM 0 HB3 LYS A 32 3.873 8.399 -6.263 1.00 20.00 H new ATOM 0 HG2 LYS A 32 5.549 8.511 -7.877 1.00 20.00 H new ATOM 0 HG3 LYS A 32 5.138 10.150 -8.340 1.00 20.00 H new ATOM 0 HD2 LYS A 32 6.159 10.937 -6.098 1.00 20.00 H new ATOM 0 HD3 LYS A 32 6.737 9.300 -5.861 1.00 20.00 H new ATOM 0 HE2 LYS A 32 8.540 10.633 -6.890 1.00 20.00 H new ATOM 0 HE3 LYS A 32 7.994 9.438 -8.050 1.00 20.00 H new ATOM 0 HZ1 LYS A 32 8.208 12.006 -8.643 1.00 20.00 H new ATOM 0 HZ2 LYS A 32 7.044 11.006 -9.372 1.00 20.00 H new ATOM 0 HZ3 LYS A 32 6.606 12.017 -8.080 1.00 20.00 H new ATOM 501 N CYS A 33 1.743 7.681 -7.422 1.00 20.00 N ATOM 502 CA CYS A 33 0.612 6.744 -7.166 1.00 20.00 C ATOM 503 C CYS A 33 0.662 6.222 -5.722 1.00 20.00 C ATOM 504 O CYS A 33 1.720 6.132 -5.129 1.00 20.00 O ATOM 505 CB CYS A 33 0.648 5.495 -8.036 1.00 20.00 C ATOM 506 SG CYS A 33 -0.805 4.500 -7.665 1.00 20.00 S ATOM 0 H CYS A 33 2.591 7.260 -7.801 1.00 20.00 H new ATOM 0 HA CYS A 33 -0.283 7.328 -7.382 1.00 20.00 H new ATOM 0 HB2 CYS A 33 0.661 5.768 -9.091 1.00 20.00 H new ATOM 0 HB3 CYS A 33 1.557 4.925 -7.843 1.00 20.00 H new ATOM 511 N ARG A 34 -0.494 5.891 -5.208 1.00 20.00 N ATOM 512 CA ARG A 34 -0.610 5.359 -3.818 1.00 20.00 C ATOM 513 C ARG A 34 -1.624 4.221 -3.895 1.00 20.00 C ATOM 514 O ARG A 34 -2.592 4.310 -4.626 1.00 20.00 O ATOM 515 CB ARG A 34 -1.111 6.485 -2.883 1.00 20.00 C ATOM 516 CG ARG A 34 -1.429 5.937 -1.472 1.00 20.00 C ATOM 517 CD ARG A 34 -1.775 7.120 -0.529 1.00 20.00 C ATOM 518 NE ARG A 34 -0.561 7.978 -0.381 1.00 20.00 N ATOM 519 CZ ARG A 34 -0.619 9.138 0.222 1.00 20.00 C ATOM 520 NH1 ARG A 34 -1.755 9.568 0.708 1.00 20.00 N ATOM 521 NH2 ARG A 34 0.479 9.840 0.321 1.00 20.00 N ATOM 0 H ARG A 34 -1.381 5.969 -5.705 1.00 20.00 H new ATOM 0 HA ARG A 34 0.342 5.005 -3.424 1.00 20.00 H new ATOM 0 HB2 ARG A 34 -0.354 7.266 -2.811 1.00 20.00 H new ATOM 0 HB3 ARG A 34 -2.004 6.944 -3.308 1.00 20.00 H new ATOM 0 HG2 ARG A 34 -2.265 5.239 -1.520 1.00 20.00 H new ATOM 0 HG3 ARG A 34 -0.574 5.384 -1.083 1.00 20.00 H new ATOM 0 HD2 ARG A 34 -2.602 7.701 -0.937 1.00 20.00 H new ATOM 0 HD3 ARG A 34 -2.097 6.748 0.444 1.00 20.00 H new ATOM 0 HE ARG A 34 0.330 7.654 -0.757 1.00 20.00 H new ATOM 0 HH11 ARG A 34 -2.597 8.999 0.617 1.00 20.00 H new ATOM 0 HH12 ARG A 34 -1.799 10.472 1.178 1.00 20.00 H new ATOM 0 HH21 ARG A 34 1.351 9.480 -0.067 1.00 20.00 H new ATOM 0 HH22 ARG A 34 0.464 10.748 0.786 1.00 20.00 H new ATOM 535 N CYS A 35 -1.374 3.180 -3.148 1.00 20.00 N ATOM 536 CA CYS A 35 -2.302 2.015 -3.153 1.00 20.00 C ATOM 537 C CYS A 35 -2.730 1.805 -1.710 1.00 20.00 C ATOM 538 O CYS A 35 -2.066 2.265 -0.806 1.00 20.00 O ATOM 539 CB CYS A 35 -1.574 0.771 -3.666 1.00 20.00 C ATOM 540 SG CYS A 35 -0.878 0.813 -5.336 1.00 20.00 S ATOM 0 H CYS A 35 -0.565 3.087 -2.534 1.00 20.00 H new ATOM 0 HA CYS A 35 -3.160 2.193 -3.801 1.00 20.00 H new ATOM 0 HB2 CYS A 35 -0.762 0.551 -2.973 1.00 20.00 H new ATOM 0 HB3 CYS A 35 -2.271 -0.066 -3.617 1.00 20.00 H new