USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 383 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 5 TYR OH : rot 22:sc= 1.23 USER MOD Set 1.2: A 47 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 35 SER OG : rot -174:sc= 0.79 USER MOD Set 2.2: A 49 LYS NZ :NH3+ -157:sc= 2.3 (180deg=1.17) USER MOD Single : A 1 VAL N :NH3+ -108:sc= -0.262 (180deg=-0.456) USER MOD Single : A 8 GLN : amide:sc= 0.234 K(o=0.23,f=-0.67) USER MOD Single : A 9 ASN : amide:sc= -0.536 X(o=-0.54,f=-0.91) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 1.81 K(o=1.8,f=-9.7!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc=-0.00776 X(o=-0.0078,f=-0.0078) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.301 K(o=0.3,f=-5.6!) USER MOD Single : A 27 THR OG1 : rot -6:sc= 1.19 USER MOD Single : A 28 LYS NZ :NH3+ 138:sc= 1.02 (180deg=0.000921!) USER MOD Single : A 29 ASN : amide:sc= 0.987 K(o=0.99,f=-0.033) USER MOD Single : A 32 LYS NZ :NH3+ 176:sc= 1.27 (180deg=1.01) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 20:sc= 1.24 USER MOD Single : A 42 HIS : no HE2:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HD1:sc= -0.0797 X(o=-0.08,f=-0.044) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -14.923 1.040 5.307 1.00 0.00 N ATOM 2 CA VAL A 1 -13.664 0.408 4.958 1.00 0.00 C ATOM 3 C VAL A 1 -13.509 0.426 3.437 1.00 0.00 C ATOM 4 O VAL A 1 -14.477 0.704 2.727 1.00 0.00 O ATOM 5 CB VAL A 1 -13.593 -1.026 5.518 1.00 0.00 C ATOM 6 CG1 VAL A 1 -13.587 -1.025 7.051 1.00 0.00 C ATOM 7 CG2 VAL A 1 -14.747 -1.904 5.012 1.00 0.00 C ATOM 0 H1 VAL A 1 -14.738 1.968 5.737 1.00 0.00 H new ATOM 0 H2 VAL A 1 -15.498 1.164 4.450 1.00 0.00 H new ATOM 0 H3 VAL A 1 -15.436 0.441 5.984 1.00 0.00 H new ATOM 0 HA VAL A 1 -12.839 0.962 5.406 1.00 0.00 H new ATOM 0 HB VAL A 1 -12.657 -1.450 5.156 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -13.536 -2.051 7.415 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -12.721 -0.469 7.411 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -14.499 -0.554 7.418 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -14.654 -2.905 5.433 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -15.698 -1.468 5.319 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -14.709 -1.963 3.924 1.00 0.00 H new ATOM 17 N ARG A 2 -12.306 0.141 2.939 1.00 0.00 N ATOM 18 CA ARG A 2 -12.019 0.040 1.518 1.00 0.00 C ATOM 19 C ARG A 2 -10.743 -0.768 1.326 1.00 0.00 C ATOM 20 O ARG A 2 -10.024 -1.030 2.285 1.00 0.00 O ATOM 21 CB ARG A 2 -11.863 1.440 0.898 1.00 0.00 C ATOM 22 CG ARG A 2 -10.816 2.280 1.641 1.00 0.00 C ATOM 23 CD ARG A 2 -10.546 3.584 0.882 1.00 0.00 C ATOM 24 NE ARG A 2 -10.117 4.683 1.758 1.00 0.00 N ATOM 25 CZ ARG A 2 -8.944 4.854 2.379 1.00 0.00 C ATOM 26 NH1 ARG A 2 -8.034 3.885 2.479 1.00 0.00 N ATOM 27 NH2 ARG A 2 -8.707 6.028 2.951 1.00 0.00 N ATOM 0 H ARG A 2 -11.491 -0.029 3.528 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.847 -0.461 1.017 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.575 1.344 -0.149 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.823 1.955 0.918 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -11.167 2.503 2.648 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.891 1.713 1.744 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.778 3.407 0.129 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.450 3.882 0.351 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.808 5.416 1.914 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.219 2.968 2.073 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.153 4.061 2.962 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.409 6.767 2.909 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.823 6.191 3.433 1.00 0.00 H new ATOM 38 N ASP A 3 -10.425 -1.077 0.073 1.00 0.00 N ATOM 39 CA ASP A 3 -9.132 -1.615 -0.322 1.00 0.00 C ATOM 40 C ASP A 3 -8.408 -0.464 -1.003 1.00 0.00 C ATOM 41 O ASP A 3 -9.055 0.350 -1.663 1.00 0.00 O ATOM 42 CB ASP A 3 -9.295 -2.796 -1.290 1.00 0.00 C ATOM 43 CG ASP A 3 -10.011 -4.003 -0.694 1.00 0.00 C ATOM 44 OD1 ASP A 3 -10.289 -3.980 0.526 1.00 0.00 O ATOM 45 OD2 ASP A 3 -10.207 -4.966 -1.464 1.00 0.00 O ATOM 0 H ASP A 3 -11.070 -0.958 -0.708 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.580 -1.996 0.537 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.847 -2.458 -2.167 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.309 -3.107 -1.634 1.00 0.00 H new ATOM 49 N ALA A 4 -7.090 -0.359 -0.835 1.00 0.00 N ATOM 50 CA ALA A 4 -6.333 0.720 -1.446 1.00 0.00 C ATOM 51 C ALA A 4 -4.841 0.430 -1.392 1.00 0.00 C ATOM 52 O ALA A 4 -4.370 -0.436 -0.653 1.00 0.00 O ATOM 53 CB ALA A 4 -6.627 2.060 -0.762 1.00 0.00 C ATOM 0 H ALA A 4 -6.531 -1.008 -0.282 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.643 0.788 -2.489 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.046 2.848 -1.241 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.689 2.288 -0.850 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.355 1.998 0.292 1.00 0.00 H new ATOM 59 N TYR A 5 -4.094 1.213 -2.163 1.00 0.00 N ATOM 60 CA TYR A 5 -2.655 1.277 -2.058 1.00 0.00 C ATOM 61 C TYR A 5 -2.345 1.984 -0.744 1.00 0.00 C ATOM 62 O TYR A 5 -2.541 3.193 -0.651 1.00 0.00 O ATOM 63 CB TYR A 5 -2.102 2.054 -3.255 1.00 0.00 C ATOM 64 CG TYR A 5 -2.532 1.521 -4.604 1.00 0.00 C ATOM 65 CD1 TYR A 5 -1.794 0.506 -5.238 1.00 0.00 C ATOM 66 CD2 TYR A 5 -3.680 2.046 -5.222 1.00 0.00 C ATOM 67 CE1 TYR A 5 -2.222 0.000 -6.477 1.00 0.00 C ATOM 68 CE2 TYR A 5 -4.140 1.499 -6.428 1.00 0.00 C ATOM 69 CZ TYR A 5 -3.424 0.463 -7.044 1.00 0.00 C ATOM 70 OH TYR A 5 -3.947 -0.102 -8.166 1.00 0.00 O ATOM 0 H TYR A 5 -4.481 1.824 -2.882 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.195 0.289 -2.066 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.416 3.094 -3.173 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.013 2.045 -3.206 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.900 0.116 -4.774 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -4.208 2.871 -4.768 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -1.630 -0.742 -6.993 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.045 1.875 -6.882 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.590 -1.009 -8.272 1.00 0.00 H new ATOM 79 N ILE A 6 -1.929 1.249 0.287 1.00 0.00 N ATOM 80 CA ILE A 6 -1.577 1.867 1.551 1.00 0.00 C ATOM 81 C ILE A 6 -0.443 2.876 1.340 1.00 0.00 C ATOM 82 O ILE A 6 0.452 2.645 0.526 1.00 0.00 O ATOM 83 CB ILE A 6 -1.234 0.786 2.585 1.00 0.00 C ATOM 84 CG1 ILE A 6 -1.085 1.443 3.964 1.00 0.00 C ATOM 85 CG2 ILE A 6 0.002 -0.034 2.177 1.00 0.00 C ATOM 86 CD1 ILE A 6 -0.997 0.402 5.075 1.00 0.00 C ATOM 0 H ILE A 6 -1.830 0.234 0.266 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.427 2.424 1.946 1.00 0.00 H new ATOM 0 HB ILE A 6 -2.049 0.064 2.634 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.190 2.066 3.976 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.934 2.101 4.148 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.207 -0.787 2.938 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.186 -0.525 1.222 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.862 0.628 2.081 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.892 0.904 6.037 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.903 -0.204 5.079 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.133 -0.240 4.905 1.00 0.00 H new ATOM 97 N ALA A 7 -0.498 3.996 2.063 1.00 0.00 N ATOM 98 CA ALA A 7 0.439 5.101 1.904 1.00 0.00 C ATOM 99 C ALA A 7 1.120 5.438 3.228 1.00 0.00 C ATOM 100 O ALA A 7 0.470 5.461 4.271 1.00 0.00 O ATOM 101 CB ALA A 7 -0.314 6.322 1.378 1.00 0.00 C ATOM 0 H ALA A 7 -1.203 4.160 2.782 1.00 0.00 H new ATOM 0 HA ALA A 7 1.213 4.807 1.195 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.381 7.153 1.256 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.767 6.084 0.416 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.094 6.602 2.086 1.00 0.00 H new ATOM 107 N GLN A 8 2.421 5.736 3.172 1.00 0.00 N ATOM 108 CA GLN A 8 3.152 6.360 4.264 1.00 0.00 C ATOM 109 C GLN A 8 2.933 7.875 4.232 1.00 0.00 C ATOM 110 O GLN A 8 2.457 8.428 3.241 1.00 0.00 O ATOM 111 CB GLN A 8 4.654 6.063 4.135 1.00 0.00 C ATOM 112 CG GLN A 8 4.974 4.577 4.230 1.00 0.00 C ATOM 113 CD GLN A 8 6.481 4.354 4.327 1.00 0.00 C ATOM 114 OE1 GLN A 8 7.038 4.367 5.418 1.00 0.00 O ATOM 115 NE2 GLN A 8 7.169 4.150 3.207 1.00 0.00 N ATOM 0 H GLN A 8 2.999 5.546 2.353 1.00 0.00 H new ATOM 0 HA GLN A 8 2.786 5.955 5.207 1.00 0.00 H new ATOM 0 HB2 GLN A 8 5.015 6.447 3.181 1.00 0.00 H new ATOM 0 HB3 GLN A 8 5.193 6.597 4.918 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.481 4.149 5.103 1.00 0.00 H new ATOM 0 HG3 GLN A 8 4.580 4.059 3.356 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.688 4.142 2.307 1.00 0.00 H new ATOM 0 HE22 GLN A 8 8.177 4.001 3.248 1.00 0.00 H new ATOM 122 N ASN A 9 3.354 8.544 5.306 1.00 0.00 N ATOM 123 CA ASN A 9 3.558 9.986 5.356 1.00 0.00 C ATOM 124 C ASN A 9 4.727 10.334 4.421 1.00 0.00 C ATOM 125 O ASN A 9 5.868 10.084 4.804 1.00 0.00 O ATOM 126 CB ASN A 9 3.897 10.355 6.811 1.00 0.00 C ATOM 127 CG ASN A 9 4.289 11.819 6.994 1.00 0.00 C ATOM 128 OD1 ASN A 9 3.531 12.604 7.552 1.00 0.00 O ATOM 129 ND2 ASN A 9 5.487 12.195 6.556 1.00 0.00 N ATOM 0 H ASN A 9 3.568 8.081 6.189 1.00 0.00 H new ATOM 0 HA ASN A 9 2.673 10.537 5.037 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.036 10.136 7.443 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.715 9.723 7.157 1.00 0.00 H new ATOM 0 HD21 ASN A 9 5.796 13.159 6.681 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.097 11.519 6.095 1.00 0.00 H new ATOM 135 N TYR A 10 4.540 10.899 3.223 1.00 0.00 N ATOM 136 CA TYR A 10 3.325 11.368 2.574 1.00 0.00 C ATOM 137 C TYR A 10 3.259 10.804 1.158 1.00 0.00 C ATOM 138 O TYR A 10 4.002 11.233 0.278 1.00 0.00 O ATOM 139 CB TYR A 10 3.341 12.899 2.502 1.00 0.00 C ATOM 140 CG TYR A 10 2.795 13.587 3.733 1.00 0.00 C ATOM 141 CD1 TYR A 10 1.410 13.562 3.983 1.00 0.00 C ATOM 142 CD2 TYR A 10 3.651 14.288 4.602 1.00 0.00 C ATOM 143 CE1 TYR A 10 0.889 14.199 5.120 1.00 0.00 C ATOM 144 CE2 TYR A 10 3.123 14.954 5.723 1.00 0.00 C ATOM 145 CZ TYR A 10 1.747 14.874 6.002 1.00 0.00 C ATOM 146 OH TYR A 10 1.233 15.468 7.115 1.00 0.00 O ATOM 0 H TYR A 10 5.344 11.054 2.615 1.00 0.00 H new ATOM 0 HA TYR A 10 2.458 11.036 3.146 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.366 13.232 2.339 1.00 0.00 H new ATOM 0 HB3 TYR A 10 2.761 13.216 1.636 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.748 13.052 3.299 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.713 14.315 4.409 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.173 14.170 5.316 1.00 0.00 H new ATOM 0 HE2 TYR A 10 3.773 15.526 6.368 1.00 0.00 H new ATOM 0 HH TYR A 10 1.956 15.892 7.623 1.00 0.00 H new ATOM 155 N ASN A 11 2.337 9.865 0.943 1.00 0.00 N ATOM 156 CA ASN A 11 1.974 9.291 -0.348 1.00 0.00 C ATOM 157 C ASN A 11 3.054 8.366 -0.897 1.00 0.00 C ATOM 158 O ASN A 11 3.040 8.024 -2.078 1.00 0.00 O ATOM 159 CB ASN A 11 1.632 10.378 -1.381 1.00 0.00 C ATOM 160 CG ASN A 11 0.472 9.953 -2.276 1.00 0.00 C ATOM 161 OD1 ASN A 11 -0.506 9.383 -1.811 1.00 0.00 O ATOM 162 ND2 ASN A 11 0.545 10.218 -3.573 1.00 0.00 N ATOM 0 H ASN A 11 1.795 9.464 1.709 1.00 0.00 H new ATOM 0 HA ASN A 11 1.081 8.692 -0.170 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.375 11.303 -0.866 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.508 10.587 -1.994 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.218 9.946 -4.193 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.364 10.694 -3.951 1.00 0.00 H new ATOM 168 N CYS A 12 4.013 7.974 -0.063 1.00 0.00 N ATOM 169 CA CYS A 12 5.134 7.153 -0.482 1.00 0.00 C ATOM 170 C CYS A 12 4.786 5.709 -0.137 1.00 0.00 C ATOM 171 O CYS A 12 4.249 5.441 0.936 1.00 0.00 O ATOM 172 CB CYS A 12 6.411 7.626 0.213 1.00 0.00 C ATOM 173 SG CYS A 12 6.814 9.389 0.015 1.00 0.00 S ATOM 0 H CYS A 12 4.030 8.221 0.927 1.00 0.00 H new ATOM 0 HA CYS A 12 5.317 7.232 -1.554 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.324 7.410 1.278 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.247 7.037 -0.164 1.00 0.00 H new ATOM 177 N VAL A 13 5.043 4.785 -1.060 1.00 0.00 N ATOM 178 CA VAL A 13 4.779 3.368 -0.842 1.00 0.00 C ATOM 179 C VAL A 13 5.827 2.792 0.116 1.00 0.00 C ATOM 180 O VAL A 13 6.735 3.504 0.547 1.00 0.00 O ATOM 181 CB VAL A 13 4.723 2.621 -2.189 1.00 0.00 C ATOM 182 CG1 VAL A 13 3.571 3.157 -3.047 1.00 0.00 C ATOM 183 CG2 VAL A 13 6.033 2.713 -2.982 1.00 0.00 C ATOM 0 H VAL A 13 5.438 4.998 -1.976 1.00 0.00 H new ATOM 0 HA VAL A 13 3.804 3.237 -0.373 1.00 0.00 H new ATOM 0 HB VAL A 13 4.560 1.570 -1.951 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.543 2.620 -3.995 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.628 3.012 -2.521 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.722 4.220 -3.236 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.930 2.167 -3.920 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.258 3.758 -3.193 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.844 2.279 -2.397 1.00 0.00 H new ATOM 193 N TYR A 14 5.708 1.507 0.449 1.00 0.00 N ATOM 194 CA TYR A 14 6.726 0.773 1.187 1.00 0.00 C ATOM 195 C TYR A 14 7.597 -0.002 0.200 1.00 0.00 C ATOM 196 O TYR A 14 7.167 -0.286 -0.918 1.00 0.00 O ATOM 197 CB TYR A 14 6.056 -0.189 2.173 1.00 0.00 C ATOM 198 CG TYR A 14 5.231 0.497 3.242 1.00 0.00 C ATOM 199 CD1 TYR A 14 5.866 1.044 4.372 1.00 0.00 C ATOM 200 CD2 TYR A 14 3.836 0.605 3.104 1.00 0.00 C ATOM 201 CE1 TYR A 14 5.099 1.634 5.390 1.00 0.00 C ATOM 202 CE2 TYR A 14 3.075 1.212 4.117 1.00 0.00 C ATOM 203 CZ TYR A 14 3.701 1.679 5.283 1.00 0.00 C ATOM 204 OH TYR A 14 2.969 2.253 6.279 1.00 0.00 O ATOM 0 H TYR A 14 4.892 0.944 0.210 1.00 0.00 H new ATOM 0 HA TYR A 14 7.350 1.468 1.748 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.415 -0.873 1.618 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.825 -0.793 2.654 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.942 1.010 4.457 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.349 0.221 2.219 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.587 2.054 6.257 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.007 1.319 3.998 1.00 0.00 H new ATOM 0 HH TYR A 14 2.016 2.205 6.054 1.00 0.00 H new ATOM 213 N HIS A 15 8.807 -0.380 0.624 1.00 0.00 N ATOM 214 CA HIS A 15 9.700 -1.220 -0.165 1.00 0.00 C ATOM 215 C HIS A 15 9.180 -2.661 -0.163 1.00 0.00 C ATOM 216 O HIS A 15 9.763 -3.550 0.454 1.00 0.00 O ATOM 217 CB HIS A 15 11.131 -1.107 0.380 1.00 0.00 C ATOM 218 CG HIS A 15 12.139 -1.872 -0.441 1.00 0.00 C ATOM 219 ND1 HIS A 15 12.508 -1.594 -1.738 1.00 0.00 N ATOM 220 CD2 HIS A 15 12.808 -3.004 -0.053 1.00 0.00 C ATOM 221 CE1 HIS A 15 13.388 -2.537 -2.118 1.00 0.00 C ATOM 222 NE2 HIS A 15 13.605 -3.415 -1.126 1.00 0.00 N ATOM 0 H HIS A 15 9.192 -0.108 1.529 1.00 0.00 H new ATOM 0 HA HIS A 15 9.723 -0.884 -1.202 1.00 0.00 H new ATOM 0 HB2 HIS A 15 11.419 -0.056 0.412 1.00 0.00 H new ATOM 0 HB3 HIS A 15 11.153 -1.475 1.406 1.00 0.00 H new ATOM 0 HD2 HIS A 15 12.733 -3.491 0.908 1.00 0.00 H new ATOM 0 HE1 HIS A 15 13.857 -2.582 -3.090 1.00 0.00 H new ATOM 0 HE2 HIS A 15 14.228 -4.222 -1.150 1.00 0.00 H new ATOM 229 N CYS A 16 8.056 -2.886 -0.842 1.00 0.00 N ATOM 230 CA CYS A 16 7.487 -4.216 -0.994 1.00 0.00 C ATOM 231 C CYS A 16 8.332 -5.043 -1.956 1.00 0.00 C ATOM 232 O CYS A 16 8.951 -4.497 -2.869 1.00 0.00 O ATOM 233 CB CYS A 16 6.017 -4.139 -1.415 1.00 0.00 C ATOM 234 SG CYS A 16 5.553 -4.809 -3.035 1.00 0.00 S ATOM 0 H CYS A 16 7.518 -2.150 -1.300 1.00 0.00 H new ATOM 0 HA CYS A 16 7.505 -4.724 -0.030 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.427 -4.657 -0.659 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.718 -3.091 -1.390 1.00 0.00 H new ATOM 238 N ALA A 17 8.370 -6.356 -1.717 1.00 0.00 N ATOM 239 CA ALA A 17 9.154 -7.313 -2.484 1.00 0.00 C ATOM 240 C ALA A 17 8.280 -8.507 -2.856 1.00 0.00 C ATOM 241 O ALA A 17 8.156 -8.848 -4.030 1.00 0.00 O ATOM 242 CB ALA A 17 10.378 -7.743 -1.668 1.00 0.00 C ATOM 0 H ALA A 17 7.839 -6.790 -0.962 1.00 0.00 H new ATOM 0 HA ALA A 17 9.508 -6.854 -3.407 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.965 -8.460 -2.243 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.990 -6.870 -1.443 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.050 -8.206 -0.737 1.00 0.00 H new ATOM 248 N ARG A 18 7.684 -9.148 -1.846 1.00 0.00 N ATOM 249 CA ARG A 18 6.749 -10.249 -2.011 1.00 0.00 C ATOM 250 C ARG A 18 5.410 -9.821 -1.435 1.00 0.00 C ATOM 251 O ARG A 18 5.386 -9.108 -0.435 1.00 0.00 O ATOM 252 CB ARG A 18 7.227 -11.476 -1.224 1.00 0.00 C ATOM 253 CG ARG A 18 8.657 -11.916 -1.546 1.00 0.00 C ATOM 254 CD ARG A 18 8.899 -12.183 -3.042 1.00 0.00 C ATOM 255 NE ARG A 18 7.822 -12.976 -3.662 1.00 0.00 N ATOM 256 CZ ARG A 18 7.644 -14.300 -3.532 1.00 0.00 C ATOM 257 NH1 ARG A 18 8.500 -15.017 -2.794 1.00 0.00 N ATOM 258 NH2 ARG A 18 6.609 -14.897 -4.134 1.00 0.00 N ATOM 0 H ARG A 18 7.847 -8.904 -0.869 1.00 0.00 H new ATOM 0 HA ARG A 18 6.672 -10.501 -3.069 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.158 -11.258 -0.158 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.550 -12.307 -1.424 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.350 -11.146 -1.206 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.885 -12.821 -0.983 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.991 -11.232 -3.566 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.847 -12.707 -3.164 1.00 0.00 H new ATOM 0 HE ARG A 18 7.151 -12.473 -4.243 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.285 -14.557 -2.332 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.368 -16.023 -2.693 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.956 -14.346 -4.691 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.473 -15.903 -4.036 1.00 0.00 H new ATOM 269 N ASP A 19 4.310 -10.307 -2.007 1.00 0.00 N ATOM 270 CA ASP A 19 2.960 -10.098 -1.507 1.00 0.00 C ATOM 271 C ASP A 19 2.879 -10.313 0.000 1.00 0.00 C ATOM 272 O ASP A 19 2.236 -9.537 0.697 1.00 0.00 O ATOM 273 CB ASP A 19 2.022 -11.050 -2.250 1.00 0.00 C ATOM 274 CG ASP A 19 2.122 -10.774 -3.734 1.00 0.00 C ATOM 275 OD1 ASP A 19 3.132 -11.247 -4.302 1.00 0.00 O ATOM 276 OD2 ASP A 19 1.268 -10.003 -4.224 1.00 0.00 O ATOM 0 H ASP A 19 4.338 -10.873 -2.855 1.00 0.00 H new ATOM 0 HA ASP A 19 2.662 -9.065 -1.688 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.291 -12.085 -2.040 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.996 -10.912 -1.909 1.00 0.00 H new ATOM 280 N ALA A 20 3.563 -11.344 0.501 1.00 0.00 N ATOM 281 CA ALA A 20 3.674 -11.623 1.925 1.00 0.00 C ATOM 282 C ALA A 20 4.113 -10.393 2.727 1.00 0.00 C ATOM 283 O ALA A 20 3.507 -10.105 3.758 1.00 0.00 O ATOM 284 CB ALA A 20 4.635 -12.794 2.147 1.00 0.00 C ATOM 0 H ALA A 20 4.061 -12.015 -0.084 1.00 0.00 H new ATOM 0 HA ALA A 20 2.684 -11.894 2.292 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.716 -13.001 3.214 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.256 -13.678 1.634 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.618 -12.538 1.751 1.00 0.00 H new ATOM 290 N TYR A 21 5.136 -9.661 2.261 1.00 0.00 N ATOM 291 CA TYR A 21 5.582 -8.437 2.925 1.00 0.00 C ATOM 292 C TYR A 21 4.395 -7.496 3.114 1.00 0.00 C ATOM 293 O TYR A 21 4.136 -7.019 4.218 1.00 0.00 O ATOM 294 CB TYR A 21 6.696 -7.753 2.113 1.00 0.00 C ATOM 295 CG TYR A 21 7.179 -6.431 2.684 1.00 0.00 C ATOM 296 CD1 TYR A 21 6.470 -5.244 2.412 1.00 0.00 C ATOM 297 CD2 TYR A 21 8.355 -6.376 3.457 1.00 0.00 C ATOM 298 CE1 TYR A 21 6.917 -4.017 2.928 1.00 0.00 C ATOM 299 CE2 TYR A 21 8.812 -5.143 3.956 1.00 0.00 C ATOM 300 CZ TYR A 21 8.091 -3.966 3.699 1.00 0.00 C ATOM 301 OH TYR A 21 8.504 -2.785 4.239 1.00 0.00 O ATOM 0 H TYR A 21 5.668 -9.900 1.424 1.00 0.00 H new ATOM 0 HA TYR A 21 5.991 -8.692 3.903 1.00 0.00 H new ATOM 0 HB2 TYR A 21 7.544 -8.434 2.041 1.00 0.00 H new ATOM 0 HB3 TYR A 21 6.336 -7.585 1.098 1.00 0.00 H new ATOM 0 HD1 TYR A 21 5.578 -5.278 1.804 1.00 0.00 H new ATOM 0 HD2 TYR A 21 8.906 -7.281 3.667 1.00 0.00 H new ATOM 0 HE1 TYR A 21 6.359 -3.113 2.733 1.00 0.00 H new ATOM 0 HE2 TYR A 21 9.720 -5.101 4.539 1.00 0.00 H new ATOM 0 HH TYR A 21 9.332 -2.928 4.743 1.00 0.00 H new ATOM 310 N CYS A 22 3.669 -7.222 2.027 1.00 0.00 N ATOM 311 CA CYS A 22 2.519 -6.341 2.098 1.00 0.00 C ATOM 312 C CYS A 22 1.489 -6.936 3.030 1.00 0.00 C ATOM 313 O CYS A 22 1.004 -6.237 3.899 1.00 0.00 O ATOM 314 CB CYS A 22 1.873 -6.117 0.731 1.00 0.00 C ATOM 315 SG CYS A 22 2.878 -5.253 -0.478 1.00 0.00 S ATOM 0 H CYS A 22 3.861 -7.598 1.098 1.00 0.00 H new ATOM 0 HA CYS A 22 2.870 -5.377 2.466 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.596 -7.087 0.318 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.949 -5.556 0.875 1.00 0.00 H new ATOM 319 N ASN A 23 1.134 -8.207 2.858 1.00 0.00 N ATOM 320 CA ASN A 23 0.080 -8.838 3.632 1.00 0.00 C ATOM 321 C ASN A 23 0.355 -8.703 5.129 1.00 0.00 C ATOM 322 O ASN A 23 -0.517 -8.272 5.886 1.00 0.00 O ATOM 323 CB ASN A 23 -0.078 -10.292 3.186 1.00 0.00 C ATOM 324 CG ASN A 23 -1.368 -10.887 3.725 1.00 0.00 C ATOM 325 OD1 ASN A 23 -2.372 -10.896 3.021 1.00 0.00 O ATOM 326 ND2 ASN A 23 -1.368 -11.366 4.965 1.00 0.00 N ATOM 0 H ASN A 23 1.573 -8.825 2.176 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.868 -8.332 3.449 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.075 -10.345 2.097 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.772 -10.878 3.536 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.223 -11.758 5.360 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.513 -11.342 5.521 1.00 0.00 H new ATOM 332 N GLU A 24 1.587 -9.013 5.543 1.00 0.00 N ATOM 333 CA GLU A 24 2.037 -8.745 6.890 1.00 0.00 C ATOM 334 C GLU A 24 1.781 -7.279 7.235 1.00 0.00 C ATOM 335 O GLU A 24 1.062 -7.005 8.190 1.00 0.00 O ATOM 336 CB GLU A 24 3.516 -9.125 7.044 1.00 0.00 C ATOM 337 CG GLU A 24 3.975 -8.711 8.445 1.00 0.00 C ATOM 338 CD GLU A 24 5.348 -9.224 8.837 1.00 0.00 C ATOM 339 OE1 GLU A 24 5.987 -9.910 8.016 1.00 0.00 O ATOM 340 OE2 GLU A 24 5.718 -8.894 9.987 1.00 0.00 O ATOM 0 H GLU A 24 2.289 -9.454 4.949 1.00 0.00 H new ATOM 0 HA GLU A 24 1.474 -9.357 7.594 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.649 -10.197 6.902 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.117 -8.626 6.284 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.977 -7.623 8.505 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.246 -9.069 9.172 1.00 0.00 H new ATOM 345 N LEU A 25 2.344 -6.337 6.475 1.00 0.00 N ATOM 346 CA LEU A 25 2.257 -4.911 6.777 1.00 0.00 C ATOM 347 C LEU A 25 0.799 -4.467 6.967 1.00 0.00 C ATOM 348 O LEU A 25 0.483 -3.705 7.877 1.00 0.00 O ATOM 349 CB LEU A 25 2.963 -4.129 5.659 1.00 0.00 C ATOM 350 CG LEU A 25 3.214 -2.665 6.044 1.00 0.00 C ATOM 351 CD1 LEU A 25 4.563 -2.198 5.487 1.00 0.00 C ATOM 352 CD2 LEU A 25 2.106 -1.754 5.505 1.00 0.00 C ATOM 0 H LEU A 25 2.875 -6.545 5.629 1.00 0.00 H new ATOM 0 HA LEU A 25 2.758 -4.703 7.722 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.913 -4.610 5.426 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.357 -4.166 4.754 1.00 0.00 H new ATOM 0 HG LEU A 25 3.221 -2.603 7.132 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.731 -1.158 5.766 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.360 -2.817 5.898 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.558 -2.286 4.401 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.310 -0.723 5.793 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.072 -1.827 4.418 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.147 -2.063 5.920 1.00 0.00 H new ATOM 363 N CYS A 26 -0.099 -4.962 6.121 1.00 0.00 N ATOM 364 CA CYS A 26 -1.520 -4.681 6.152 1.00 0.00 C ATOM 365 C CYS A 26 -2.077 -5.155 7.489 1.00 0.00 C ATOM 366 O CYS A 26 -2.646 -4.353 8.225 1.00 0.00 O ATOM 367 CB CYS A 26 -2.220 -5.355 4.965 1.00 0.00 C ATOM 368 SG CYS A 26 -1.632 -4.872 3.322 1.00 0.00 S ATOM 0 H CYS A 26 0.160 -5.596 5.365 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.700 -3.610 6.059 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.108 -6.434 5.067 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.286 -5.138 5.026 1.00 0.00 H new ATOM 372 N THR A 27 -1.864 -6.425 7.847 1.00 0.00 N ATOM 373 CA THR A 27 -2.343 -6.951 9.126 1.00 0.00 C ATOM 374 C THR A 27 -1.744 -6.190 10.317 1.00 0.00 C ATOM 375 O THR A 27 -2.404 -5.994 11.334 1.00 0.00 O ATOM 376 CB THR A 27 -2.115 -8.467 9.212 1.00 0.00 C ATOM 377 OG1 THR A 27 -0.754 -8.815 9.063 1.00 0.00 O ATOM 378 CG2 THR A 27 -2.945 -9.205 8.156 1.00 0.00 C ATOM 0 H THR A 27 -1.365 -7.104 7.271 1.00 0.00 H new ATOM 0 HA THR A 27 -3.419 -6.787 9.178 1.00 0.00 H new ATOM 0 HB THR A 27 -2.435 -8.771 10.209 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.236 -8.016 8.831 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.766 -10.277 8.237 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.003 -9.000 8.317 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.656 -8.863 7.162 1.00 0.00 H new ATOM 386 N LYS A 28 -0.499 -5.736 10.176 1.00 0.00 N ATOM 387 CA LYS A 28 0.251 -4.973 11.142 1.00 0.00 C ATOM 388 C LYS A 28 -0.276 -3.534 11.253 1.00 0.00 C ATOM 389 O LYS A 28 -0.133 -2.925 12.310 1.00 0.00 O ATOM 390 CB LYS A 28 1.714 -5.029 10.670 1.00 0.00 C ATOM 391 CG LYS A 28 2.433 -6.352 10.975 1.00 0.00 C ATOM 392 CD LYS A 28 2.824 -6.484 12.455 1.00 0.00 C ATOM 393 CE LYS A 28 3.562 -7.800 12.758 1.00 0.00 C ATOM 394 NZ LYS A 28 4.909 -7.875 12.149 1.00 0.00 N ATOM 0 H LYS A 28 0.036 -5.909 9.325 1.00 0.00 H new ATOM 0 HA LYS A 28 0.154 -5.385 12.147 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.742 -4.855 9.594 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.265 -4.214 11.139 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.787 -7.185 10.698 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.329 -6.425 10.358 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.458 -5.643 12.736 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.926 -6.425 13.071 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.653 -7.916 13.838 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.962 -8.635 12.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.576 -8.287 12.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.873 -8.472 11.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.226 -6.919 11.888 1.00 0.00 H new ATOM 404 N ASN A 29 -0.869 -2.980 10.186 1.00 0.00 N ATOM 405 CA ASN A 29 -1.388 -1.612 10.181 1.00 0.00 C ATOM 406 C ASN A 29 -2.855 -1.612 10.602 1.00 0.00 C ATOM 407 O ASN A 29 -3.245 -0.903 11.526 1.00 0.00 O ATOM 408 CB ASN A 29 -1.239 -0.967 8.792 1.00 0.00 C ATOM 409 CG ASN A 29 0.129 -0.321 8.593 1.00 0.00 C ATOM 410 OD1 ASN A 29 0.239 0.895 8.469 1.00 0.00 O ATOM 411 ND2 ASN A 29 1.185 -1.121 8.549 1.00 0.00 N ATOM 0 H ASN A 29 -1.001 -3.472 9.302 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.807 -1.024 10.892 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.395 -1.725 8.024 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.016 -0.214 8.659 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.116 -0.729 8.409 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.066 -2.129 8.655 1.00 0.00 H new ATOM 417 N GLY A 30 -3.669 -2.388 9.887 1.00 0.00 N ATOM 418 CA GLY A 30 -5.106 -2.477 10.074 1.00 0.00 C ATOM 419 C GLY A 30 -5.793 -2.727 8.733 1.00 0.00 C ATOM 420 O GLY A 30 -6.660 -1.957 8.332 1.00 0.00 O ATOM 0 H GLY A 30 -3.329 -2.990 9.137 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.341 -3.284 10.768 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -5.481 -1.555 10.518 1.00 0.00 H new ATOM 424 N ALA A 31 -5.401 -3.798 8.040 1.00 0.00 N ATOM 425 CA ALA A 31 -6.057 -4.289 6.834 1.00 0.00 C ATOM 426 C ALA A 31 -5.923 -5.808 6.819 1.00 0.00 C ATOM 427 O ALA A 31 -4.942 -6.329 7.343 1.00 0.00 O ATOM 428 CB ALA A 31 -5.428 -3.647 5.598 1.00 0.00 C ATOM 0 H ALA A 31 -4.595 -4.361 8.313 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.114 -4.023 6.825 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.924 -4.020 4.702 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.542 -2.564 5.652 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.368 -3.898 5.557 1.00 0.00 H new ATOM 434 N LYS A 32 -6.905 -6.535 6.277 1.00 0.00 N ATOM 435 CA LYS A 32 -6.991 -7.968 6.543 1.00 0.00 C ATOM 436 C LYS A 32 -5.956 -8.770 5.754 1.00 0.00 C ATOM 437 O LYS A 32 -5.587 -9.870 6.161 1.00 0.00 O ATOM 438 CB LYS A 32 -8.427 -8.478 6.354 1.00 0.00 C ATOM 439 CG LYS A 32 -8.784 -8.898 4.921 1.00 0.00 C ATOM 440 CD LYS A 32 -10.296 -8.833 4.656 1.00 0.00 C ATOM 441 CE LYS A 32 -11.209 -9.501 5.697 1.00 0.00 C ATOM 442 NZ LYS A 32 -12.525 -8.829 5.743 1.00 0.00 N ATOM 0 H LYS A 32 -7.633 -6.164 5.667 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.737 -8.127 7.591 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.584 -9.330 7.016 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.118 -7.697 6.670 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.265 -8.250 4.215 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.429 -9.913 4.743 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.582 -7.784 4.575 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.492 -9.292 3.687 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.341 -10.554 5.450 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.739 -9.460 6.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -13.150 -9.335 6.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -12.403 -7.848 6.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -12.949 -8.830 4.793 1.00 0.00 H new ATOM 452 N SER A 33 -5.503 -8.237 4.619 1.00 0.00 N ATOM 453 CA SER A 33 -4.582 -8.926 3.731 1.00 0.00 C ATOM 454 C SER A 33 -4.004 -7.921 2.736 1.00 0.00 C ATOM 455 O SER A 33 -4.483 -6.787 2.674 1.00 0.00 O ATOM 456 CB SER A 33 -5.310 -10.091 3.039 1.00 0.00 C ATOM 457 OG SER A 33 -6.605 -9.708 2.604 1.00 0.00 O ATOM 0 H SER A 33 -5.770 -7.308 4.293 1.00 0.00 H new ATOM 0 HA SER A 33 -3.750 -9.354 4.290 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.724 -10.432 2.186 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.390 -10.932 3.728 1.00 0.00 H new ATOM 0 HG SER A 33 -7.042 -10.469 2.167 1.00 0.00 H new ATOM 462 N GLY A 34 -2.991 -8.320 1.959 1.00 0.00 N ATOM 463 CA GLY A 34 -2.323 -7.430 1.020 1.00 0.00 C ATOM 464 C GLY A 34 -1.752 -8.169 -0.181 1.00 0.00 C ATOM 465 O GLY A 34 -1.824 -9.394 -0.255 1.00 0.00 O ATOM 0 H GLY A 34 -2.616 -9.269 1.968 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.030 -6.675 0.675 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.519 -6.903 1.534 1.00 0.00 H new ATOM 469 N SER A 35 -1.219 -7.417 -1.150 1.00 0.00 N ATOM 470 CA SER A 35 -0.516 -7.968 -2.307 1.00 0.00 C ATOM 471 C SER A 35 0.490 -6.936 -2.824 1.00 0.00 C ATOM 472 O SER A 35 0.336 -5.756 -2.506 1.00 0.00 O ATOM 473 CB SER A 35 -1.520 -8.372 -3.398 1.00 0.00 C ATOM 474 OG SER A 35 -2.723 -8.856 -2.815 1.00 0.00 O ATOM 0 H SER A 35 -1.266 -6.398 -1.150 1.00 0.00 H new ATOM 0 HA SER A 35 0.028 -8.866 -2.015 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.737 -7.515 -4.035 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.083 -9.141 -4.035 1.00 0.00 H new ATOM 0 HG SER A 35 -3.314 -9.196 -3.519 1.00 0.00 H new ATOM 479 N CYS A 36 1.483 -7.368 -3.609 1.00 0.00 N ATOM 480 CA CYS A 36 2.530 -6.540 -4.213 1.00 0.00 C ATOM 481 C CYS A 36 2.222 -6.354 -5.707 1.00 0.00 C ATOM 482 O CYS A 36 2.717 -7.133 -6.521 1.00 0.00 O ATOM 483 CB CYS A 36 3.913 -7.223 -4.070 1.00 0.00 C ATOM 484 SG CYS A 36 4.986 -6.783 -2.675 1.00 0.00 S ATOM 0 H CYS A 36 1.582 -8.354 -3.852 1.00 0.00 H new ATOM 0 HA CYS A 36 2.554 -5.577 -3.704 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.743 -8.299 -4.025 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.471 -7.027 -4.986 1.00 0.00 H new ATOM 488 N PRO A 37 1.445 -5.341 -6.127 1.00 0.00 N ATOM 489 CA PRO A 37 1.426 -4.938 -7.524 1.00 0.00 C ATOM 490 C PRO A 37 2.829 -4.473 -7.935 1.00 0.00 C ATOM 491 O PRO A 37 3.215 -3.329 -7.689 1.00 0.00 O ATOM 492 CB PRO A 37 0.383 -3.821 -7.633 1.00 0.00 C ATOM 493 CG PRO A 37 0.358 -3.239 -6.223 1.00 0.00 C ATOM 494 CD PRO A 37 0.579 -4.473 -5.346 1.00 0.00 C ATOM 0 HA PRO A 37 1.159 -5.754 -8.196 1.00 0.00 H new ATOM 0 HB2 PRO A 37 0.668 -3.074 -8.374 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.593 -4.207 -7.928 1.00 0.00 H new ATOM 0 HG2 PRO A 37 1.141 -2.494 -6.078 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -0.591 -2.751 -6.003 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.042 -4.204 -4.397 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.365 -4.965 -5.112 1.00 0.00 H new ATOM 499 N TYR A 38 3.591 -5.381 -8.550 1.00 0.00 N ATOM 500 CA TYR A 38 4.793 -5.067 -9.304 1.00 0.00 C ATOM 501 C TYR A 38 4.445 -4.963 -10.784 1.00 0.00 C ATOM 502 O TYR A 38 3.433 -5.489 -11.241 1.00 0.00 O ATOM 503 CB TYR A 38 5.859 -6.159 -9.142 1.00 0.00 C ATOM 504 CG TYR A 38 6.744 -6.146 -7.909 1.00 0.00 C ATOM 505 CD1 TYR A 38 6.503 -5.281 -6.821 1.00 0.00 C ATOM 506 CD2 TYR A 38 7.976 -6.823 -7.994 1.00 0.00 C ATOM 507 CE1 TYR A 38 7.547 -4.978 -5.928 1.00 0.00 C ATOM 508 CE2 TYR A 38 9.009 -6.530 -7.091 1.00 0.00 C ATOM 509 CZ TYR A 38 8.807 -5.581 -6.081 1.00 0.00 C ATOM 510 OH TYR A 38 9.862 -5.201 -5.311 1.00 0.00 O ATOM 0 H TYR A 38 3.378 -6.378 -8.533 1.00 0.00 H new ATOM 0 HA TYR A 38 5.188 -4.125 -8.924 1.00 0.00 H new ATOM 0 HB2 TYR A 38 5.350 -7.123 -9.172 1.00 0.00 H new ATOM 0 HB3 TYR A 38 6.510 -6.115 -10.015 1.00 0.00 H new ATOM 0 HD1 TYR A 38 5.522 -4.854 -6.674 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.126 -7.571 -8.758 1.00 0.00 H new ATOM 0 HE1 TYR A 38 7.379 -4.279 -5.122 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.959 -7.036 -7.175 1.00 0.00 H new ATOM 0 HH TYR A 38 9.533 -4.751 -4.505 1.00 0.00 H new ATOM 519 N LEU A 39 5.345 -4.310 -11.522 1.00 0.00 N ATOM 520 CA LEU A 39 5.249 -4.019 -12.947 1.00 0.00 C ATOM 521 C LEU A 39 3.831 -3.597 -13.345 1.00 0.00 C ATOM 522 O LEU A 39 3.343 -4.000 -14.400 1.00 0.00 O ATOM 523 CB LEU A 39 5.735 -5.227 -13.767 1.00 0.00 C ATOM 524 CG LEU A 39 7.149 -5.717 -13.410 1.00 0.00 C ATOM 525 CD1 LEU A 39 7.476 -6.958 -14.246 1.00 0.00 C ATOM 526 CD2 LEU A 39 8.212 -4.642 -13.667 1.00 0.00 C ATOM 0 H LEU A 39 6.208 -3.951 -11.114 1.00 0.00 H new ATOM 0 HA LEU A 39 5.899 -3.172 -13.168 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.034 -6.050 -13.628 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.712 -4.964 -14.825 1.00 0.00 H new ATOM 0 HG LEU A 39 7.163 -5.953 -12.346 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.477 -7.310 -13.998 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.751 -7.743 -14.031 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.433 -6.705 -15.305 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.195 -5.031 -13.401 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.204 -4.367 -14.722 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.994 -3.763 -13.061 1.00 0.00 H new ATOM 537 N GLY A 40 3.177 -2.783 -12.512 1.00 0.00 N ATOM 538 CA GLY A 40 1.752 -2.524 -12.640 1.00 0.00 C ATOM 539 C GLY A 40 1.409 -1.127 -12.144 1.00 0.00 C ATOM 540 O GLY A 40 2.124 -0.166 -12.437 1.00 0.00 O ATOM 0 H GLY A 40 3.622 -2.291 -11.737 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.451 -2.628 -13.682 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.191 -3.265 -12.071 1.00 0.00 H new ATOM 544 N GLU A 41 0.308 -0.997 -11.406 1.00 0.00 N ATOM 545 CA GLU A 41 -0.128 0.293 -10.905 1.00 0.00 C ATOM 546 C GLU A 41 0.945 0.860 -9.988 1.00 0.00 C ATOM 547 O GLU A 41 1.572 0.134 -9.220 1.00 0.00 O ATOM 548 CB GLU A 41 -1.460 0.217 -10.161 1.00 0.00 C ATOM 549 CG GLU A 41 -2.431 -0.762 -10.820 1.00 0.00 C ATOM 550 CD GLU A 41 -2.279 -2.137 -10.185 1.00 0.00 C ATOM 551 OE1 GLU A 41 -2.875 -2.316 -9.099 1.00 0.00 O ATOM 552 OE2 GLU A 41 -1.486 -2.927 -10.742 1.00 0.00 O ATOM 0 H GLU A 41 -0.296 -1.776 -11.144 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.283 0.946 -11.764 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -1.282 -0.088 -9.130 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.913 1.208 -10.126 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -3.455 -0.408 -10.704 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -2.234 -0.821 -11.890 1.00 0.00 H new ATOM 557 N HIS A 42 1.174 2.164 -10.121 1.00 0.00 N ATOM 558 CA HIS A 42 2.249 2.864 -9.426 1.00 0.00 C ATOM 559 C HIS A 42 3.623 2.217 -9.698 1.00 0.00 C ATOM 560 O HIS A 42 4.559 2.419 -8.926 1.00 0.00 O ATOM 561 CB HIS A 42 1.929 2.924 -7.920 1.00 0.00 C ATOM 562 CG HIS A 42 0.638 3.618 -7.561 1.00 0.00 C ATOM 563 ND1 HIS A 42 -0.046 4.542 -8.320 1.00 0.00 N ATOM 564 CD2 HIS A 42 -0.048 3.460 -6.385 1.00 0.00 C ATOM 565 CE1 HIS A 42 -1.124 4.926 -7.614 1.00 0.00 C ATOM 566 NE2 HIS A 42 -1.160 4.303 -6.425 1.00 0.00 N ATOM 0 H HIS A 42 0.613 2.769 -10.720 1.00 0.00 H new ATOM 0 HA HIS A 42 2.313 3.882 -9.810 1.00 0.00 H new ATOM 0 HB2 HIS A 42 1.895 1.906 -7.532 1.00 0.00 H new ATOM 0 HB3 HIS A 42 2.749 3.432 -7.411 1.00 0.00 H new ATOM 0 HD1 HIS A 42 0.217 4.874 -9.248 1.00 0.00 H new ATOM 0 HD2 HIS A 42 0.223 2.801 -5.573 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -1.860 5.638 -7.956 1.00 0.00 H new ATOM 573 N LYS A 43 3.755 1.454 -10.792 1.00 0.00 N ATOM 574 CA LYS A 43 4.890 0.605 -11.131 1.00 0.00 C ATOM 575 C LYS A 43 5.089 -0.518 -10.107 1.00 0.00 C ATOM 576 O LYS A 43 4.923 -1.689 -10.454 1.00 0.00 O ATOM 577 CB LYS A 43 6.162 1.427 -11.402 1.00 0.00 C ATOM 578 CG LYS A 43 7.289 0.588 -12.027 1.00 0.00 C ATOM 579 CD LYS A 43 6.983 0.142 -13.465 1.00 0.00 C ATOM 580 CE LYS A 43 8.200 -0.575 -14.065 1.00 0.00 C ATOM 581 NZ LYS A 43 7.928 -1.090 -15.424 1.00 0.00 N ATOM 0 H LYS A 43 3.024 1.416 -11.503 1.00 0.00 H new ATOM 0 HA LYS A 43 4.659 0.106 -12.072 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.919 2.255 -12.068 1.00 0.00 H new ATOM 0 HB3 LYS A 43 6.514 1.862 -10.467 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.212 1.169 -12.022 1.00 0.00 H new ATOM 0 HG3 LYS A 43 7.463 -0.293 -11.409 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.119 -0.523 -13.472 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.724 1.007 -14.075 1.00 0.00 H new ATOM 0 HE2 LYS A 43 9.044 0.113 -14.101 1.00 0.00 H new ATOM 0 HE3 LYS A 43 8.490 -1.401 -13.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 8.776 -1.567 -15.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.139 -1.767 -15.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 7.677 -0.299 -16.051 1.00 0.00 H new ATOM 591 N PHE A 44 5.476 -0.158 -8.881 1.00 0.00 N ATOM 592 CA PHE A 44 5.743 -1.055 -7.768 1.00 0.00 C ATOM 593 C PHE A 44 5.072 -0.465 -6.527 1.00 0.00 C ATOM 594 O PHE A 44 5.432 0.643 -6.131 1.00 0.00 O ATOM 595 CB PHE A 44 7.258 -1.156 -7.530 1.00 0.00 C ATOM 596 CG PHE A 44 8.098 -1.571 -8.728 1.00 0.00 C ATOM 597 CD1 PHE A 44 8.022 -2.888 -9.212 1.00 0.00 C ATOM 598 CD2 PHE A 44 9.055 -0.688 -9.265 1.00 0.00 C ATOM 599 CE1 PHE A 44 8.881 -3.322 -10.235 1.00 0.00 C ATOM 600 CE2 PHE A 44 9.917 -1.121 -10.288 1.00 0.00 C ATOM 601 CZ PHE A 44 9.828 -2.436 -10.777 1.00 0.00 C ATOM 0 H PHE A 44 5.617 0.821 -8.631 1.00 0.00 H new ATOM 0 HA PHE A 44 5.357 -2.052 -7.982 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.615 -0.188 -7.179 1.00 0.00 H new ATOM 0 HB3 PHE A 44 7.432 -1.870 -6.725 1.00 0.00 H new ATOM 0 HD1 PHE A 44 7.298 -3.572 -8.794 1.00 0.00 H new ATOM 0 HD2 PHE A 44 9.127 0.323 -8.891 1.00 0.00 H new ATOM 0 HE1 PHE A 44 8.814 -4.335 -10.604 1.00 0.00 H new ATOM 0 HE2 PHE A 44 10.649 -0.442 -10.699 1.00 0.00 H new ATOM 0 HZ PHE A 44 10.486 -2.765 -11.568 1.00 0.00 H new ATOM 610 N ALA A 45 4.125 -1.169 -5.902 1.00 0.00 N ATOM 611 CA ALA A 45 3.479 -0.690 -4.681 1.00 0.00 C ATOM 612 C ALA A 45 2.986 -1.864 -3.836 1.00 0.00 C ATOM 613 O ALA A 45 3.111 -3.012 -4.254 1.00 0.00 O ATOM 614 CB ALA A 45 2.327 0.250 -5.054 1.00 0.00 C ATOM 0 H ALA A 45 3.789 -2.076 -6.224 1.00 0.00 H new ATOM 0 HA ALA A 45 4.202 -0.138 -4.080 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.842 0.610 -4.146 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.717 1.098 -5.617 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.601 -0.288 -5.664 1.00 0.00 H new ATOM 620 N CYS A 46 2.407 -1.563 -2.667 1.00 0.00 N ATOM 621 CA CYS A 46 1.573 -2.491 -1.909 1.00 0.00 C ATOM 622 C CYS A 46 0.117 -2.143 -2.183 1.00 0.00 C ATOM 623 O CYS A 46 -0.193 -0.985 -2.451 1.00 0.00 O ATOM 624 CB CYS A 46 1.810 -2.388 -0.391 1.00 0.00 C ATOM 625 SG CYS A 46 3.187 -3.339 0.282 1.00 0.00 S ATOM 0 H CYS A 46 2.509 -0.653 -2.218 1.00 0.00 H new ATOM 0 HA CYS A 46 1.825 -3.505 -2.221 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.968 -1.339 -0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.899 -2.703 0.118 1.00 0.00 H new ATOM 629 N TYR A 47 -0.767 -3.137 -2.078 1.00 0.00 N ATOM 630 CA TYR A 47 -2.207 -2.992 -2.223 1.00 0.00 C ATOM 631 C TYR A 47 -2.856 -3.740 -1.062 1.00 0.00 C ATOM 632 O TYR A 47 -2.941 -4.972 -1.108 1.00 0.00 O ATOM 633 CB TYR A 47 -2.615 -3.552 -3.593 1.00 0.00 C ATOM 634 CG TYR A 47 -3.886 -3.009 -4.223 1.00 0.00 C ATOM 635 CD1 TYR A 47 -4.925 -2.443 -3.455 1.00 0.00 C ATOM 636 CD2 TYR A 47 -3.970 -2.979 -5.627 1.00 0.00 C ATOM 637 CE1 TYR A 47 -5.951 -1.726 -4.092 1.00 0.00 C ATOM 638 CE2 TYR A 47 -5.031 -2.315 -6.259 1.00 0.00 C ATOM 639 CZ TYR A 47 -5.980 -1.625 -5.492 1.00 0.00 C ATOM 640 OH TYR A 47 -6.909 -0.836 -6.099 1.00 0.00 O ATOM 0 H TYR A 47 -0.484 -4.097 -1.883 1.00 0.00 H new ATOM 0 HA TYR A 47 -2.533 -1.952 -2.188 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.793 -3.375 -4.287 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.723 -4.632 -3.496 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.932 -2.561 -2.381 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.213 -3.470 -6.221 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -6.721 -1.250 -3.502 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.117 -2.335 -7.335 1.00 0.00 H new ATOM 0 HH TYR A 47 -6.789 -0.878 -7.071 1.00 0.00 H new ATOM 649 N CYS A 48 -3.280 -3.010 -0.025 1.00 0.00 N ATOM 650 CA CYS A 48 -3.910 -3.570 1.166 1.00 0.00 C ATOM 651 C CYS A 48 -5.415 -3.649 0.968 1.00 0.00 C ATOM 652 O CYS A 48 -5.989 -2.880 0.196 1.00 0.00 O ATOM 653 CB CYS A 48 -3.627 -2.736 2.419 1.00 0.00 C ATOM 654 SG CYS A 48 -1.964 -2.835 3.114 1.00 0.00 S ATOM 0 H CYS A 48 -3.191 -1.994 0.006 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.486 -4.564 1.312 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.834 -1.692 2.184 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.335 -3.035 3.192 1.00 0.00 H new ATOM 658 N LYS A 49 -6.033 -4.605 1.662 1.00 0.00 N ATOM 659 CA LYS A 49 -7.452 -4.893 1.590 1.00 0.00 C ATOM 660 C LYS A 49 -8.068 -4.679 2.969 1.00 0.00 C ATOM 661 O LYS A 49 -7.522 -5.153 3.966 1.00 0.00 O ATOM 662 CB LYS A 49 -7.709 -6.330 1.104 1.00 0.00 C ATOM 663 CG LYS A 49 -7.453 -6.542 -0.397 1.00 0.00 C ATOM 664 CD LYS A 49 -5.972 -6.721 -0.743 1.00 0.00 C ATOM 665 CE LYS A 49 -5.769 -6.739 -2.262 1.00 0.00 C ATOM 666 NZ LYS A 49 -4.339 -6.752 -2.633 1.00 0.00 N ATOM 0 H LYS A 49 -5.536 -5.217 2.310 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.914 -4.219 0.868 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -7.074 -7.012 1.669 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -8.742 -6.598 1.327 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -8.005 -7.420 -0.731 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -7.847 -5.689 -0.949 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.390 -5.911 -0.303 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -5.602 -7.651 -0.311 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -6.260 -7.617 -2.682 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.249 -5.865 -2.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -4.227 -6.380 -3.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -3.803 -6.158 -1.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -3.979 -7.727 -2.594 1.00 0.00 H new ATOM 676 N ASP A 50 -9.209 -3.994 3.007 1.00 0.00 N ATOM 677 CA ASP A 50 -10.006 -3.734 4.208 1.00 0.00 C ATOM 678 C ASP A 50 -9.318 -2.728 5.140 1.00 0.00 C ATOM 679 O ASP A 50 -9.304 -2.883 6.360 1.00 0.00 O ATOM 680 CB ASP A 50 -10.320 -5.067 4.907 1.00 0.00 C ATOM 681 CG ASP A 50 -11.650 -5.104 5.647 1.00 0.00 C ATOM 682 OD1 ASP A 50 -12.224 -4.026 5.900 1.00 0.00 O ATOM 683 OD2 ASP A 50 -12.083 -6.246 5.932 1.00 0.00 O ATOM 0 H ASP A 50 -9.622 -3.587 2.168 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.948 -3.269 3.919 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -10.313 -5.862 4.161 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -9.521 -5.287 5.615 1.00 0.00 H new ATOM 687 N LEU A 51 -8.733 -1.679 4.559 1.00 0.00 N ATOM 688 CA LEU A 51 -8.266 -0.517 5.297 1.00 0.00 C ATOM 689 C LEU A 51 -9.489 0.274 5.776 1.00 0.00 C ATOM 690 O LEU A 51 -10.377 0.537 4.961 1.00 0.00 O ATOM 691 CB LEU A 51 -7.439 0.403 4.381 1.00 0.00 C ATOM 692 CG LEU A 51 -6.065 -0.139 3.955 1.00 0.00 C ATOM 693 CD1 LEU A 51 -5.537 0.729 2.809 1.00 0.00 C ATOM 694 CD2 LEU A 51 -5.066 -0.117 5.116 1.00 0.00 C ATOM 0 H LEU A 51 -8.571 -1.617 3.554 1.00 0.00 H new ATOM 0 HA LEU A 51 -7.651 -0.849 6.133 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -8.022 0.610 3.483 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.291 1.355 4.891 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.179 -1.175 3.637 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.562 0.360 2.492 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -6.231 0.685 1.970 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -5.442 1.761 3.148 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.106 -0.507 4.778 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.938 0.907 5.467 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.442 -0.735 5.931 1.00 0.00 H new ATOM 705 N PRO A 52 -9.538 0.731 7.038 1.00 0.00 N ATOM 706 CA PRO A 52 -10.469 1.774 7.427 1.00 0.00 C ATOM 707 C PRO A 52 -10.054 3.068 6.723 1.00 0.00 C ATOM 708 O PRO A 52 -8.861 3.311 6.527 1.00 0.00 O ATOM 709 CB PRO A 52 -10.354 1.874 8.950 1.00 0.00 C ATOM 710 CG PRO A 52 -8.904 1.474 9.214 1.00 0.00 C ATOM 711 CD PRO A 52 -8.609 0.445 8.119 1.00 0.00 C ATOM 0 HA PRO A 52 -11.503 1.573 7.147 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -10.565 2.883 9.305 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -11.054 1.206 9.452 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -8.234 2.331 9.150 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -8.781 1.047 10.209 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -7.577 0.524 7.777 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -8.745 -0.570 8.491 1.00 0.00 H new ATOM 716 N ASP A 53 -11.026 3.902 6.333 1.00 0.00 N ATOM 717 CA ASP A 53 -10.756 5.077 5.511 1.00 0.00 C ATOM 718 C ASP A 53 -9.739 6.029 6.158 1.00 0.00 C ATOM 719 O ASP A 53 -8.977 6.702 5.469 1.00 0.00 O ATOM 720 CB ASP A 53 -12.057 5.797 5.150 1.00 0.00 C ATOM 721 CG ASP A 53 -11.780 6.953 4.195 1.00 0.00 C ATOM 722 OD1 ASP A 53 -11.220 6.670 3.109 1.00 0.00 O ATOM 723 OD2 ASP A 53 -12.094 8.097 4.576 1.00 0.00 O ATOM 0 H ASP A 53 -12.009 3.780 6.577 1.00 0.00 H new ATOM 0 HA ASP A 53 -10.296 4.725 4.588 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -12.752 5.095 4.689 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -12.535 6.172 6.055 1.00 0.00 H new ATOM 727 N ASN A 54 -9.684 6.033 7.493 1.00 0.00 N ATOM 728 CA ASN A 54 -8.657 6.721 8.269 1.00 0.00 C ATOM 729 C ASN A 54 -7.257 6.581 7.657 1.00 0.00 C ATOM 730 O ASN A 54 -6.510 7.555 7.604 1.00 0.00 O ATOM 731 CB ASN A 54 -8.653 6.180 9.701 1.00 0.00 C ATOM 732 CG ASN A 54 -7.589 6.861 10.545 1.00 0.00 C ATOM 733 OD1 ASN A 54 -7.754 8.000 10.965 1.00 0.00 O ATOM 734 ND2 ASN A 54 -6.496 6.165 10.824 1.00 0.00 N ATOM 0 H ASN A 54 -10.368 5.547 8.073 1.00 0.00 H new ATOM 0 HA ASN A 54 -8.902 7.783 8.263 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -9.633 6.334 10.153 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -8.475 5.105 9.685 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -5.764 6.576 11.403 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -6.387 5.219 10.460 1.00 0.00 H new ATOM 740 N VAL A 55 -6.886 5.378 7.203 1.00 0.00 N ATOM 741 CA VAL A 55 -5.602 5.172 6.544 1.00 0.00 C ATOM 742 C VAL A 55 -5.710 5.680 5.097 1.00 0.00 C ATOM 743 O VAL A 55 -6.555 5.185 4.341 1.00 0.00 O ATOM 744 CB VAL A 55 -5.188 3.692 6.610 1.00 0.00 C ATOM 745 CG1 VAL A 55 -3.785 3.515 6.009 1.00 0.00 C ATOM 746 CG2 VAL A 55 -5.163 3.189 8.059 1.00 0.00 C ATOM 0 H VAL A 55 -7.459 4.538 7.282 1.00 0.00 H new ATOM 0 HA VAL A 55 -4.821 5.734 7.055 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.920 3.116 6.044 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.498 2.465 6.059 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.791 3.841 4.969 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.070 4.114 6.573 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.867 2.140 8.075 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -4.449 3.776 8.636 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.156 3.293 8.497 1.00 0.00 H new ATOM 756 N PRO A 56 -4.897 6.667 4.684 1.00 0.00 N ATOM 757 CA PRO A 56 -5.026 7.290 3.376 1.00 0.00 C ATOM 758 C PRO A 56 -4.634 6.328 2.251 1.00 0.00 C ATOM 759 O PRO A 56 -3.867 5.386 2.456 1.00 0.00 O ATOM 760 CB PRO A 56 -4.114 8.519 3.414 1.00 0.00 C ATOM 761 CG PRO A 56 -3.041 8.129 4.430 1.00 0.00 C ATOM 762 CD PRO A 56 -3.820 7.288 5.440 1.00 0.00 C ATOM 0 HA PRO A 56 -6.059 7.569 3.168 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -3.683 8.731 2.435 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -4.656 9.413 3.724 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -2.234 7.561 3.968 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -2.588 9.004 4.896 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.180 6.536 5.900 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -4.213 7.908 6.246 1.00 0.00 H new ATOM 767 N ILE A 57 -5.165 6.589 1.054 1.00 0.00 N ATOM 768 CA ILE A 57 -4.794 5.893 -0.169 1.00 0.00 C ATOM 769 C ILE A 57 -3.560 6.568 -0.769 1.00 0.00 C ATOM 770 O ILE A 57 -3.353 7.765 -0.574 1.00 0.00 O ATOM 771 CB ILE A 57 -5.970 5.895 -1.169 1.00 0.00 C ATOM 772 CG1 ILE A 57 -6.217 7.274 -1.812 1.00 0.00 C ATOM 773 CG2 ILE A 57 -7.242 5.391 -0.477 1.00 0.00 C ATOM 774 CD1 ILE A 57 -7.404 7.266 -2.779 1.00 0.00 C ATOM 0 H ILE A 57 -5.878 7.304 0.911 1.00 0.00 H new ATOM 0 HA ILE A 57 -4.557 4.853 0.057 1.00 0.00 H new ATOM 0 HB ILE A 57 -5.698 5.222 -1.982 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -6.396 8.010 -1.028 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -5.320 7.588 -2.346 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -8.069 5.395 -1.188 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -7.081 4.376 -0.113 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -7.482 6.043 0.362 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -7.534 8.261 -3.204 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -7.216 6.551 -3.580 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -8.308 6.979 -2.242 1.00 0.00 H new ATOM 785 N ARG A 58 -2.776 5.824 -1.547 1.00 0.00 N ATOM 786 CA ARG A 58 -1.741 6.402 -2.383 1.00 0.00 C ATOM 787 C ARG A 58 -2.447 7.114 -3.546 1.00 0.00 C ATOM 788 O ARG A 58 -2.975 6.451 -4.436 1.00 0.00 O ATOM 789 CB ARG A 58 -0.756 5.303 -2.829 1.00 0.00 C ATOM 790 CG ARG A 58 0.659 5.826 -3.092 1.00 0.00 C ATOM 791 CD ARG A 58 0.717 6.735 -4.321 1.00 0.00 C ATOM 792 NE ARG A 58 2.020 7.395 -4.432 1.00 0.00 N ATOM 793 CZ ARG A 58 2.318 8.325 -5.347 1.00 0.00 C ATOM 794 NH1 ARG A 58 1.474 8.596 -6.340 1.00 0.00 N ATOM 795 NH2 ARG A 58 3.440 9.037 -5.260 1.00 0.00 N ATOM 0 H ARG A 58 -2.845 4.808 -1.611 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.136 7.135 -1.850 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.713 4.530 -2.061 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.135 4.831 -3.735 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.010 6.375 -2.218 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.336 4.984 -3.232 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.526 6.148 -5.220 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -0.070 7.487 -4.258 1.00 0.00 H new ATOM 0 HE ARG A 58 2.748 7.128 -3.769 1.00 0.00 H new ATOM 0 HH11 ARG A 58 0.589 8.093 -6.409 1.00 0.00 H new ATOM 0 HH12 ARG A 58 1.712 9.307 -7.032 1.00 0.00 H new ATOM 0 HH21 ARG A 58 4.087 8.877 -4.488 1.00 0.00 H new ATOM 0 HH22 ARG A 58 3.653 9.742 -5.966 1.00 0.00 H new ATOM 806 N VAL A 59 -2.485 8.452 -3.554 1.00 0.00 N ATOM 807 CA VAL A 59 -3.155 9.188 -4.625 1.00 0.00 C ATOM 808 C VAL A 59 -2.228 9.231 -5.846 1.00 0.00 C ATOM 809 O VAL A 59 -1.006 9.176 -5.674 1.00 0.00 O ATOM 810 CB VAL A 59 -3.606 10.589 -4.158 1.00 0.00 C ATOM 811 CG1 VAL A 59 -4.607 10.479 -3.001 1.00 0.00 C ATOM 812 CG2 VAL A 59 -2.463 11.525 -3.748 1.00 0.00 C ATOM 0 H VAL A 59 -2.062 9.040 -2.836 1.00 0.00 H new ATOM 0 HA VAL A 59 -4.073 8.674 -4.909 1.00 0.00 H new ATOM 0 HB VAL A 59 -4.075 11.038 -5.034 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.912 11.477 -2.687 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.482 9.919 -3.329 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -4.139 9.962 -2.163 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.873 12.485 -3.435 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.908 11.081 -2.922 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -1.794 11.675 -4.595 1.00 0.00 H new ATOM 822 N PRO A 60 -2.743 9.316 -7.081 1.00 0.00 N ATOM 823 CA PRO A 60 -1.916 9.302 -8.282 1.00 0.00 C ATOM 824 C PRO A 60 -1.195 10.646 -8.485 1.00 0.00 C ATOM 825 O PRO A 60 -1.474 11.369 -9.436 1.00 0.00 O ATOM 826 CB PRO A 60 -2.886 8.956 -9.419 1.00 0.00 C ATOM 827 CG PRO A 60 -4.209 9.551 -8.935 1.00 0.00 C ATOM 828 CD PRO A 60 -4.156 9.297 -7.429 1.00 0.00 C ATOM 0 HA PRO A 60 -1.107 8.574 -8.227 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -2.570 9.393 -10.366 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -2.960 7.879 -9.573 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -4.284 10.614 -9.165 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -5.067 9.064 -9.399 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -4.705 10.063 -6.882 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -4.610 8.339 -7.176 1.00 0.00 H new ATOM 833 N GLY A 61 -0.247 10.975 -7.600 1.00 0.00 N ATOM 834 CA GLY A 61 0.552 12.189 -7.699 1.00 0.00 C ATOM 835 C GLY A 61 1.896 12.059 -6.977 1.00 0.00 C ATOM 836 O GLY A 61 2.484 10.974 -6.920 1.00 0.00 O ATOM 0 H GLY A 61 -0.016 10.398 -6.791 1.00 0.00 H new ATOM 0 HA2 GLY A 61 0.727 12.422 -8.749 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -0.006 13.024 -7.276 1.00 0.00 H new ATOM 840 N LYS A 62 2.375 13.180 -6.430 1.00 0.00 N ATOM 841 CA LYS A 62 3.657 13.316 -5.746 1.00 0.00 C ATOM 842 C LYS A 62 3.744 12.389 -4.523 1.00 0.00 C ATOM 843 O LYS A 62 2.731 11.870 -4.062 1.00 0.00 O ATOM 844 CB LYS A 62 3.815 14.801 -5.368 1.00 0.00 C ATOM 845 CG LYS A 62 5.203 15.203 -4.849 1.00 0.00 C ATOM 846 CD LYS A 62 5.285 16.729 -4.707 1.00 0.00 C ATOM 847 CE LYS A 62 6.668 17.146 -4.185 1.00 0.00 C ATOM 848 NZ LYS A 62 6.785 18.611 -4.024 1.00 0.00 N ATOM 0 H LYS A 62 1.853 14.056 -6.455 1.00 0.00 H new ATOM 0 HA LYS A 62 4.476 13.011 -6.398 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.583 15.408 -6.243 1.00 0.00 H new ATOM 0 HB3 LYS A 62 3.076 15.045 -4.605 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.392 14.729 -3.886 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.973 14.851 -5.535 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.096 17.201 -5.671 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.511 17.079 -4.024 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.854 16.661 -3.227 1.00 0.00 H new ATOM 0 HE3 LYS A 62 7.436 16.795 -4.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 7.734 18.847 -3.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 6.633 19.074 -4.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.070 18.944 -3.346 1.00 0.00 H new ATOM 858 N CYS A 63 4.959 12.177 -4.011 1.00 0.00 N ATOM 859 CA CYS A 63 5.264 11.577 -2.712 1.00 0.00 C ATOM 860 C CYS A 63 6.328 12.480 -2.093 1.00 0.00 C ATOM 861 O CYS A 63 7.093 13.094 -2.840 1.00 0.00 O ATOM 862 CB CYS A 63 5.789 10.140 -2.896 1.00 0.00 C ATOM 863 SG CYS A 63 7.296 9.647 -2.001 1.00 0.00 S ATOM 0 H CYS A 63 5.803 12.435 -4.522 1.00 0.00 H new ATOM 0 HA CYS A 63 4.384 11.504 -2.073 1.00 0.00 H new ATOM 0 HB2 CYS A 63 4.992 9.456 -2.606 1.00 0.00 H new ATOM 0 HB3 CYS A 63 5.970 9.986 -3.960 1.00 0.00 H new ATOM 867 N HIS A 64 6.347 12.626 -0.767 1.00 0.00 N ATOM 868 CA HIS A 64 7.331 13.449 -0.073 1.00 0.00 C ATOM 869 C HIS A 64 7.473 12.988 1.373 1.00 0.00 C ATOM 870 O HIS A 64 6.708 12.142 1.828 1.00 0.00 O ATOM 871 CB HIS A 64 6.951 14.934 -0.161 1.00 0.00 C ATOM 872 CG HIS A 64 5.547 15.257 0.293 1.00 0.00 C ATOM 873 ND1 HIS A 64 5.191 15.852 1.482 1.00 0.00 N ATOM 874 CD2 HIS A 64 4.406 15.102 -0.450 1.00 0.00 C ATOM 875 CE1 HIS A 64 3.860 16.047 1.453 1.00 0.00 C ATOM 876 NE2 HIS A 64 3.340 15.609 0.296 1.00 0.00 N ATOM 0 H HIS A 64 5.677 12.174 -0.145 1.00 0.00 H new ATOM 0 HA HIS A 64 8.300 13.332 -0.559 1.00 0.00 H new ATOM 0 HB2 HIS A 64 7.654 15.511 0.440 1.00 0.00 H new ATOM 0 HB3 HIS A 64 7.069 15.264 -1.193 1.00 0.00 H new ATOM 0 HD2 HIS A 64 4.343 14.666 -1.436 1.00 0.00 H new ATOM 0 HE1 HIS A 64 3.288 16.495 2.252 1.00 0.00 H new ATOM 0 HE2 HIS A 64 2.360 15.640 0.017 1.00 0.00 H new