USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 455 hydrogens (2 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 11 ASN : amide:sc= 0.744 K(o=-1.3,f=-8.7!) USER MOD Set 1.2: A 43 HIS : no HE2:sc= -2.07 X(o=-1.3,f=-1.3) USER MOD Single : A 1 VAL N :NH3+ 141:sc= -0.0703 (180deg=-0.249) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HE2:sc= 0.0182 K(o=0.018,f=-0.55) USER MOD Single : A 20 SER OG : rot -69:sc= 1.26 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0365 USER MOD Single : A 25 THR OG1 : rot 64:sc= 1.17 USER MOD Single : A 28 LYS NZ :NH3+ -171:sc= 0.37 (180deg=0.27) USER MOD Single : A 30 LYS NZ :NH3+ 148:sc= -0.0204 (180deg=-1.29!) USER MOD Single : A 33 THR OG1 : rot 75:sc= 0.258 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 HIS :FLIP no HE2:sc= -0.854 F(o=-2.3,f=-0.85) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= 1.06 K(o=1.1,f=-4.2!) USER MOD Single : A 55 ASN : amide:sc= 0.177 K(o=0.18,f=-3.3!) USER MOD Single : A 64 LYS NZ :NH3+ -151:sc= -0.0795 (180deg=-0.474) USER MOD Single : A 66 HIS : no HD1:sc= -0.294 X(o=-0.29,f=-0.43) USER MOD Single : A 67 SER OG : rot 10:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.576 11.644 6.311 1.00 0.00 N ATOM 2 CA VAL A 1 7.061 10.550 5.448 1.00 0.00 C ATOM 3 C VAL A 1 5.936 9.823 6.106 1.00 0.00 C ATOM 4 O VAL A 1 5.599 10.062 7.266 1.00 0.00 O ATOM 5 CB VAL A 1 8.141 9.539 5.064 1.00 0.00 C ATOM 6 CG1 VAL A 1 9.032 10.207 4.004 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.868 8.983 6.311 1.00 0.00 C ATOM 0 H1 VAL A 1 8.612 11.688 6.235 1.00 0.00 H new ATOM 0 H2 VAL A 1 7.168 12.550 6.004 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.309 11.461 7.299 1.00 0.00 H new ATOM 0 HA VAL A 1 6.708 11.036 4.539 1.00 0.00 H new ATOM 0 HB VAL A 1 7.722 8.639 4.614 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.819 9.516 3.702 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.428 10.472 3.136 1.00 0.00 H new ATOM 0 HG13 VAL A 1 9.481 11.108 4.422 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.629 8.267 6.000 1.00 0.00 H new ATOM 0 HG22 VAL A 1 9.341 9.803 6.852 1.00 0.00 H new ATOM 0 HG23 VAL A 1 8.147 8.487 6.961 1.00 0.00 H new ATOM 19 N ARG A 2 5.337 8.885 5.348 1.00 0.00 N ATOM 20 CA ARG A 2 4.279 8.033 5.807 1.00 0.00 C ATOM 21 C ARG A 2 4.918 6.690 5.985 1.00 0.00 C ATOM 22 O ARG A 2 5.832 6.345 5.232 1.00 0.00 O ATOM 23 CB ARG A 2 3.161 7.890 4.747 1.00 0.00 C ATOM 24 CG ARG A 2 2.755 9.237 4.121 1.00 0.00 C ATOM 25 CD ARG A 2 2.110 9.111 2.733 1.00 0.00 C ATOM 26 NE ARG A 2 0.663 8.697 2.834 1.00 0.00 N ATOM 27 CZ ARG A 2 -0.343 9.559 3.181 1.00 0.00 C ATOM 28 NH1 ARG A 2 -0.114 10.894 3.355 1.00 0.00 N ATOM 29 NH2 ARG A 2 -1.608 9.074 3.359 1.00 0.00 N ATOM 0 H ARG A 2 5.599 8.713 4.377 1.00 0.00 H new ATOM 0 HA ARG A 2 3.827 8.437 6.713 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.498 7.216 3.960 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.287 7.431 5.208 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.058 9.742 4.790 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.638 9.871 4.044 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.182 10.064 2.209 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.659 8.379 2.140 1.00 0.00 H new ATOM 0 HE ARG A 2 0.422 7.726 2.634 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.825 11.271 3.226 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.882 11.514 3.614 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.795 8.079 3.233 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.365 9.707 3.618 1.00 0.00 H new ATOM 43 N ASP A 3 4.439 5.894 6.964 1.00 0.00 N ATOM 44 CA ASP A 3 4.768 4.497 7.068 1.00 0.00 C ATOM 45 C ASP A 3 3.383 3.966 7.200 1.00 0.00 C ATOM 46 O ASP A 3 2.636 4.432 8.063 1.00 0.00 O ATOM 47 CB ASP A 3 5.629 4.080 8.291 1.00 0.00 C ATOM 48 CG ASP A 3 6.934 4.878 8.292 1.00 0.00 C ATOM 49 OD1 ASP A 3 7.650 4.820 7.258 1.00 0.00 O ATOM 50 OD2 ASP A 3 7.232 5.551 9.313 1.00 0.00 O ATOM 0 H ASP A 3 3.812 6.225 7.697 1.00 0.00 H new ATOM 0 HA ASP A 3 5.387 4.143 6.244 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.079 4.260 9.215 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.843 3.012 8.251 1.00 0.00 H new ATOM 55 N GLY A 4 2.957 3.095 6.264 1.00 0.00 N ATOM 56 CA GLY A 4 1.578 2.710 6.203 1.00 0.00 C ATOM 57 C GLY A 4 1.566 1.463 5.404 1.00 0.00 C ATOM 58 O GLY A 4 2.619 0.948 5.028 1.00 0.00 O ATOM 0 H GLY A 4 3.556 2.663 5.560 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.169 2.545 7.200 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.972 3.485 5.735 1.00 0.00 H new ATOM 62 N TYR A 5 0.358 1.003 5.037 1.00 0.00 N ATOM 63 CA TYR A 5 0.180 -0.039 4.062 1.00 0.00 C ATOM 64 C TYR A 5 -0.083 0.747 2.823 1.00 0.00 C ATOM 65 O TYR A 5 -0.738 1.780 2.920 1.00 0.00 O ATOM 66 CB TYR A 5 -1.040 -0.944 4.333 1.00 0.00 C ATOM 67 CG TYR A 5 -0.714 -1.941 5.403 1.00 0.00 C ATOM 68 CD1 TYR A 5 0.038 -3.086 5.098 1.00 0.00 C ATOM 69 CD2 TYR A 5 -1.136 -1.735 6.729 1.00 0.00 C ATOM 70 CE1 TYR A 5 0.406 -3.982 6.105 1.00 0.00 C ATOM 71 CE2 TYR A 5 -0.787 -2.641 7.734 1.00 0.00 C ATOM 72 CZ TYR A 5 0.000 -3.759 7.429 1.00 0.00 C ATOM 73 OH TYR A 5 0.441 -4.629 8.446 1.00 0.00 O ATOM 0 H TYR A 5 -0.517 1.359 5.423 1.00 0.00 H new ATOM 0 HA TYR A 5 1.036 -0.714 4.039 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.892 -0.337 4.638 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.329 -1.462 3.418 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.335 -3.276 4.077 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.735 -0.870 6.972 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.004 -4.848 5.863 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.124 -2.479 8.747 1.00 0.00 H new ATOM 0 HH TYR A 5 0.074 -4.339 9.307 1.00 0.00 H new ATOM 83 N ILE A 6 0.456 0.340 1.658 1.00 0.00 N ATOM 84 CA ILE A 6 0.236 1.011 0.398 1.00 0.00 C ATOM 85 C ILE A 6 -0.964 0.376 -0.252 1.00 0.00 C ATOM 86 O ILE A 6 -1.224 -0.832 -0.092 1.00 0.00 O ATOM 87 CB ILE A 6 1.478 1.067 -0.504 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.318 2.017 -1.718 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.901 -0.346 -0.924 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.578 2.259 -2.551 1.00 0.00 C ATOM 0 H ILE A 6 1.062 -0.477 1.583 1.00 0.00 H new ATOM 0 HA ILE A 6 0.033 2.066 0.580 1.00 0.00 H new ATOM 0 HB ILE A 6 2.282 1.503 0.090 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.546 1.611 -2.372 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.956 2.979 -1.356 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.782 -0.287 -1.563 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.134 -0.935 -0.037 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.087 -0.822 -1.471 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.347 2.938 -3.372 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.351 2.700 -1.922 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.935 1.311 -2.954 1.00 0.00 H new ATOM 102 N ALA A 7 -1.672 1.228 -1.023 1.00 0.00 N ATOM 103 CA ALA A 7 -2.791 0.957 -1.842 1.00 0.00 C ATOM 104 C ALA A 7 -2.470 1.835 -2.991 1.00 0.00 C ATOM 105 O ALA A 7 -1.563 2.660 -2.890 1.00 0.00 O ATOM 106 CB ALA A 7 -4.135 1.483 -1.301 1.00 0.00 C ATOM 0 H ALA A 7 -1.418 2.215 -1.066 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.921 -0.115 -1.990 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.933 1.227 -1.998 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.340 1.029 -0.332 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.084 2.566 -1.190 1.00 0.00 H new ATOM 112 N GLN A 8 -3.276 1.720 -4.059 1.00 0.00 N ATOM 113 CA GLN A 8 -3.345 2.650 -5.149 1.00 0.00 C ATOM 114 C GLN A 8 -4.211 3.757 -4.601 1.00 0.00 C ATOM 115 O GLN A 8 -5.039 3.474 -3.727 1.00 0.00 O ATOM 116 CB GLN A 8 -4.032 2.002 -6.374 1.00 0.00 C ATOM 117 CG GLN A 8 -3.251 0.786 -6.897 1.00 0.00 C ATOM 118 CD GLN A 8 -4.121 -0.004 -7.868 1.00 0.00 C ATOM 119 OE1 GLN A 8 -4.017 0.163 -9.088 1.00 0.00 O ATOM 120 NE2 GLN A 8 -4.989 -0.901 -7.309 1.00 0.00 N ATOM 0 H GLN A 8 -3.917 0.935 -4.171 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.364 2.987 -5.484 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.042 1.695 -6.103 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.127 2.741 -7.169 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -2.339 1.114 -7.395 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -2.949 0.150 -6.065 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.036 -1.001 -6.295 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -5.589 -1.470 -7.906 1.00 0.00 H new ATOM 129 N PRO A 9 -4.058 5.012 -5.006 1.00 0.00 N ATOM 130 CA PRO A 9 -4.203 6.123 -4.074 1.00 0.00 C ATOM 131 C PRO A 9 -5.638 6.473 -3.818 1.00 0.00 C ATOM 132 O PRO A 9 -5.888 7.385 -3.032 1.00 0.00 O ATOM 133 CB PRO A 9 -3.478 7.296 -4.758 1.00 0.00 C ATOM 134 CG PRO A 9 -3.467 6.932 -6.245 1.00 0.00 C ATOM 135 CD PRO A 9 -3.322 5.411 -6.210 1.00 0.00 C ATOM 0 HA PRO A 9 -3.789 5.873 -3.097 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.998 8.238 -4.585 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.466 7.415 -4.372 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.385 7.241 -6.746 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.640 7.407 -6.773 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.740 4.950 -7.105 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.276 5.111 -6.156 1.00 0.00 H new ATOM 143 N GLU A 10 -6.588 5.778 -4.480 1.00 0.00 N ATOM 144 CA GLU A 10 -7.996 6.049 -4.377 1.00 0.00 C ATOM 145 C GLU A 10 -8.589 5.120 -3.360 1.00 0.00 C ATOM 146 O GLU A 10 -9.810 5.002 -3.275 1.00 0.00 O ATOM 147 CB GLU A 10 -8.746 5.845 -5.713 1.00 0.00 C ATOM 148 CG GLU A 10 -8.048 6.450 -6.950 1.00 0.00 C ATOM 149 CD GLU A 10 -7.992 7.974 -6.871 1.00 0.00 C ATOM 150 OE1 GLU A 10 -7.142 8.514 -6.117 1.00 0.00 O ATOM 151 OE2 GLU A 10 -8.799 8.631 -7.584 1.00 0.00 O ATOM 0 H GLU A 10 -6.370 5.003 -5.107 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.106 7.095 -4.090 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.881 4.776 -5.877 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.740 6.283 -5.625 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.037 6.051 -7.030 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.581 6.151 -7.853 1.00 0.00 H new ATOM 158 N ASN A 11 -7.712 4.462 -2.565 1.00 0.00 N ATOM 159 CA ASN A 11 -8.012 3.544 -1.484 1.00 0.00 C ATOM 160 C ASN A 11 -8.400 2.223 -2.080 1.00 0.00 C ATOM 161 O ASN A 11 -9.366 1.580 -1.668 1.00 0.00 O ATOM 162 CB ASN A 11 -9.070 4.025 -0.450 1.00 0.00 C ATOM 163 CG ASN A 11 -8.947 3.254 0.870 1.00 0.00 C ATOM 164 OD1 ASN A 11 -7.870 2.753 1.207 1.00 0.00 O ATOM 165 ND2 ASN A 11 -10.034 3.210 1.685 1.00 0.00 N ATOM 0 H ASN A 11 -6.706 4.580 -2.687 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.102 3.467 -0.889 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -8.942 5.091 -0.264 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.071 3.891 -0.861 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.970 2.756 2.596 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -10.913 3.631 1.385 1.00 0.00 H new ATOM 172 N CYS A 12 -7.615 1.791 -3.081 1.00 0.00 N ATOM 173 CA CYS A 12 -7.869 0.570 -3.821 1.00 0.00 C ATOM 174 C CYS A 12 -6.586 -0.131 -3.580 1.00 0.00 C ATOM 175 O CYS A 12 -5.567 0.340 -4.069 1.00 0.00 O ATOM 176 CB CYS A 12 -7.988 0.729 -5.369 1.00 0.00 C ATOM 177 SG CYS A 12 -9.668 0.902 -6.043 1.00 0.00 S ATOM 0 H CYS A 12 -6.783 2.292 -3.392 1.00 0.00 H new ATOM 0 HA CYS A 12 -8.808 0.112 -3.511 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.410 1.603 -5.667 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.521 -0.137 -5.837 1.00 0.00 H new ATOM 182 N VAL A 13 -6.562 -1.225 -2.797 1.00 0.00 N ATOM 183 CA VAL A 13 -5.330 -1.730 -2.245 1.00 0.00 C ATOM 184 C VAL A 13 -4.405 -2.270 -3.285 1.00 0.00 C ATOM 185 O VAL A 13 -4.803 -2.566 -4.413 1.00 0.00 O ATOM 186 CB VAL A 13 -5.515 -2.666 -1.074 1.00 0.00 C ATOM 187 CG1 VAL A 13 -6.355 -1.878 -0.053 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.190 -3.982 -1.498 1.00 0.00 C ATOM 0 H VAL A 13 -7.391 -1.763 -2.543 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.834 -0.856 -1.823 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.561 -2.972 -0.645 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.531 -2.496 0.828 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.820 -0.974 0.238 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.310 -1.605 -0.501 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.305 -4.628 -0.628 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.170 -3.767 -1.923 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -5.573 -4.484 -2.243 1.00 0.00 H new ATOM 198 N TYR A 14 -3.112 -2.372 -2.921 1.00 0.00 N ATOM 199 CA TYR A 14 -2.115 -2.877 -3.805 1.00 0.00 C ATOM 200 C TYR A 14 -2.018 -4.234 -3.225 1.00 0.00 C ATOM 201 O TYR A 14 -1.764 -4.357 -2.032 1.00 0.00 O ATOM 202 CB TYR A 14 -0.751 -2.143 -3.723 1.00 0.00 C ATOM 203 CG TYR A 14 -0.443 -1.463 -5.036 1.00 0.00 C ATOM 204 CD1 TYR A 14 -0.593 -2.149 -6.254 1.00 0.00 C ATOM 205 CD2 TYR A 14 0.001 -0.130 -5.069 1.00 0.00 C ATOM 206 CE1 TYR A 14 -0.327 -1.521 -7.476 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.285 0.498 -6.288 1.00 0.00 C ATOM 208 CZ TYR A 14 0.121 -0.196 -7.492 1.00 0.00 C ATOM 209 OH TYR A 14 0.406 0.442 -8.719 1.00 0.00 O ATOM 0 H TYR A 14 -2.759 -2.100 -2.003 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.359 -2.788 -4.864 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.774 -1.406 -2.920 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.038 -2.854 -3.480 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.919 -3.179 -6.246 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.124 0.415 -4.145 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.467 -2.057 -8.403 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.632 1.521 -6.299 1.00 0.00 H new ATOM 0 HH TYR A 14 0.705 1.360 -8.549 1.00 0.00 H new ATOM 219 N HIS A 15 -2.350 -5.269 -4.017 1.00 0.00 N ATOM 220 CA HIS A 15 -2.735 -6.537 -3.470 1.00 0.00 C ATOM 221 C HIS A 15 -1.464 -7.250 -3.179 1.00 0.00 C ATOM 222 O HIS A 15 -0.599 -7.385 -4.044 1.00 0.00 O ATOM 223 CB HIS A 15 -3.595 -7.413 -4.422 1.00 0.00 C ATOM 224 CG HIS A 15 -4.998 -6.908 -4.690 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.320 -5.583 -4.832 1.00 0.00 N ATOM 226 CD2 HIS A 15 -6.136 -7.612 -4.905 1.00 0.00 C ATOM 227 CE1 HIS A 15 -6.612 -5.490 -5.111 1.00 0.00 C ATOM 228 NE2 HIS A 15 -7.131 -6.709 -5.167 1.00 0.00 N ATOM 0 H HIS A 15 -2.353 -5.230 -5.036 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.360 -6.362 -2.594 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.073 -7.503 -5.374 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.664 -8.416 -4.000 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -4.673 -4.800 -4.739 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -6.239 -8.687 -4.875 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.155 -4.570 -5.268 1.00 0.00 H new ATOM 237 N CYS A 16 -1.329 -7.697 -1.919 1.00 0.00 N ATOM 238 CA CYS A 16 -0.214 -8.486 -1.507 1.00 0.00 C ATOM 239 C CYS A 16 -0.676 -9.895 -1.700 1.00 0.00 C ATOM 240 O CYS A 16 -1.859 -10.221 -1.601 1.00 0.00 O ATOM 241 CB CYS A 16 0.249 -8.245 -0.042 1.00 0.00 C ATOM 242 SG CYS A 16 1.630 -9.321 0.478 1.00 0.00 S ATOM 0 H CYS A 16 -2.003 -7.508 -1.177 1.00 0.00 H new ATOM 0 HA CYS A 16 0.669 -8.225 -2.091 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.551 -7.203 0.068 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.596 -8.404 0.628 1.00 0.00 H new ATOM 247 N PHE A 17 0.299 -10.758 -2.001 1.00 0.00 N ATOM 248 CA PHE A 17 0.175 -12.166 -2.089 1.00 0.00 C ATOM 249 C PHE A 17 1.417 -12.508 -1.310 1.00 0.00 C ATOM 250 O PHE A 17 2.400 -11.770 -1.487 1.00 0.00 O ATOM 251 CB PHE A 17 0.228 -12.712 -3.547 1.00 0.00 C ATOM 252 CG PHE A 17 0.963 -11.807 -4.533 1.00 0.00 C ATOM 253 CD1 PHE A 17 0.286 -10.792 -5.244 1.00 0.00 C ATOM 254 CD2 PHE A 17 2.332 -11.989 -4.790 1.00 0.00 C ATOM 255 CE1 PHE A 17 0.951 -10.008 -6.195 1.00 0.00 C ATOM 256 CE2 PHE A 17 3.004 -11.203 -5.738 1.00 0.00 C ATOM 257 CZ PHE A 17 2.311 -10.216 -6.448 1.00 0.00 C ATOM 0 H PHE A 17 1.249 -10.442 -2.198 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.768 -12.581 -1.734 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.712 -13.689 -3.539 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.791 -12.864 -3.902 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.762 -10.617 -5.051 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.877 -12.748 -4.248 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.413 -9.242 -6.734 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.057 -11.360 -5.920 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.823 -9.618 -7.187 1.00 0.00 H new ATOM 267 N PRO A 18 1.449 -13.518 -0.437 1.00 0.00 N ATOM 268 CA PRO A 18 2.656 -13.967 0.253 1.00 0.00 C ATOM 269 C PRO A 18 3.668 -14.623 -0.667 1.00 0.00 C ATOM 270 O PRO A 18 3.931 -15.818 -0.558 1.00 0.00 O ATOM 271 CB PRO A 18 2.131 -14.996 1.272 1.00 0.00 C ATOM 272 CG PRO A 18 0.760 -14.441 1.657 1.00 0.00 C ATOM 273 CD PRO A 18 0.246 -13.885 0.327 1.00 0.00 C ATOM 0 HA PRO A 18 3.187 -13.125 0.696 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.054 -15.992 0.835 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.789 -15.078 2.137 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.105 -15.216 2.054 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.835 -13.666 2.420 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.346 -14.629 -0.207 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.397 -13.019 0.486 1.00 0.00 H new ATOM 281 N GLY A 19 4.265 -13.840 -1.569 1.00 0.00 N ATOM 282 CA GLY A 19 5.284 -14.271 -2.482 1.00 0.00 C ATOM 283 C GLY A 19 5.564 -12.978 -3.162 1.00 0.00 C ATOM 284 O GLY A 19 5.486 -12.834 -4.378 1.00 0.00 O ATOM 0 H GLY A 19 4.031 -12.853 -1.674 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.159 -14.675 -1.973 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.932 -15.039 -3.171 1.00 0.00 H new ATOM 288 N SER A 20 5.800 -11.956 -2.322 1.00 0.00 N ATOM 289 CA SER A 20 5.441 -10.598 -2.587 1.00 0.00 C ATOM 290 C SER A 20 6.483 -9.862 -3.370 1.00 0.00 C ATOM 291 O SER A 20 6.785 -8.715 -3.056 1.00 0.00 O ATOM 292 CB SER A 20 5.249 -9.906 -1.219 1.00 0.00 C ATOM 293 OG SER A 20 4.544 -10.775 -0.334 1.00 0.00 O ATOM 0 H SER A 20 6.260 -12.081 -1.420 1.00 0.00 H new ATOM 0 HA SER A 20 4.534 -10.586 -3.191 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.218 -9.646 -0.793 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.697 -8.975 -1.346 1.00 0.00 H new ATOM 0 HG SER A 20 3.619 -10.876 -0.642 1.00 0.00 H new ATOM 299 N SER A 21 7.041 -10.468 -4.440 1.00 0.00 N ATOM 300 CA SER A 21 8.112 -9.873 -5.204 1.00 0.00 C ATOM 301 C SER A 21 7.566 -8.738 -6.030 1.00 0.00 C ATOM 302 O SER A 21 8.136 -7.645 -6.087 1.00 0.00 O ATOM 303 CB SER A 21 8.849 -10.906 -6.102 1.00 0.00 C ATOM 304 OG SER A 21 7.942 -11.859 -6.658 1.00 0.00 O ATOM 0 H SER A 21 6.748 -11.383 -4.783 1.00 0.00 H new ATOM 0 HA SER A 21 8.854 -9.493 -4.501 1.00 0.00 H new ATOM 0 HB2 SER A 21 9.369 -10.385 -6.906 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.608 -11.424 -5.515 1.00 0.00 H new ATOM 0 HG SER A 21 8.436 -12.493 -7.218 1.00 0.00 H new ATOM 310 N GLY A 22 6.386 -8.961 -6.645 1.00 0.00 N ATOM 311 CA GLY A 22 5.701 -7.953 -7.423 1.00 0.00 C ATOM 312 C GLY A 22 5.194 -6.870 -6.517 1.00 0.00 C ATOM 313 O GLY A 22 5.361 -5.687 -6.790 1.00 0.00 O ATOM 0 H GLY A 22 5.894 -9.854 -6.605 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.378 -7.531 -8.166 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.871 -8.403 -7.968 1.00 0.00 H new ATOM 317 N CYS A 23 4.608 -7.269 -5.374 1.00 0.00 N ATOM 318 CA CYS A 23 4.077 -6.390 -4.349 1.00 0.00 C ATOM 319 C CYS A 23 5.150 -5.478 -3.778 1.00 0.00 C ATOM 320 O CYS A 23 4.941 -4.274 -3.627 1.00 0.00 O ATOM 321 CB CYS A 23 3.358 -7.262 -3.280 1.00 0.00 C ATOM 322 SG CYS A 23 3.059 -6.573 -1.616 1.00 0.00 S ATOM 0 H CYS A 23 4.493 -8.256 -5.142 1.00 0.00 H new ATOM 0 HA CYS A 23 3.343 -5.708 -4.778 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.392 -7.554 -3.692 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.941 -8.175 -3.156 1.00 0.00 H new ATOM 327 N ASP A 24 6.353 -6.019 -3.477 1.00 0.00 N ATOM 328 CA ASP A 24 7.466 -5.230 -2.979 1.00 0.00 C ATOM 329 C ASP A 24 7.968 -4.287 -4.046 1.00 0.00 C ATOM 330 O ASP A 24 8.369 -3.158 -3.767 1.00 0.00 O ATOM 331 CB ASP A 24 8.647 -6.122 -2.506 1.00 0.00 C ATOM 332 CG ASP A 24 9.676 -5.325 -1.696 1.00 0.00 C ATOM 333 OD1 ASP A 24 9.287 -4.756 -0.643 1.00 0.00 O ATOM 334 OD2 ASP A 24 10.861 -5.284 -2.122 1.00 0.00 O ATOM 0 H ASP A 24 6.563 -7.012 -3.577 1.00 0.00 H new ATOM 0 HA ASP A 24 7.092 -4.665 -2.125 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.263 -6.941 -1.899 1.00 0.00 H new ATOM 0 HB3 ASP A 24 9.134 -6.569 -3.373 1.00 0.00 H new ATOM 339 N THR A 25 7.940 -4.718 -5.319 1.00 0.00 N ATOM 340 CA THR A 25 8.408 -3.904 -6.424 1.00 0.00 C ATOM 341 C THR A 25 7.454 -2.744 -6.654 1.00 0.00 C ATOM 342 O THR A 25 7.875 -1.637 -7.005 1.00 0.00 O ATOM 343 CB THR A 25 8.555 -4.715 -7.701 1.00 0.00 C ATOM 344 OG1 THR A 25 9.391 -5.846 -7.465 1.00 0.00 O ATOM 345 CG2 THR A 25 9.190 -3.876 -8.830 1.00 0.00 C ATOM 0 H THR A 25 7.592 -5.636 -5.596 1.00 0.00 H new ATOM 0 HA THR A 25 9.394 -3.521 -6.159 1.00 0.00 H new ATOM 0 HB THR A 25 7.557 -5.030 -8.005 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.962 -6.439 -6.813 1.00 0.00 H new ATOM 0 HG21 THR A 25 9.281 -4.485 -9.729 1.00 0.00 H new ATOM 0 HG22 THR A 25 8.560 -3.012 -9.040 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.178 -3.537 -8.520 1.00 0.00 H new ATOM 353 N LEU A 26 6.136 -2.959 -6.418 1.00 0.00 N ATOM 354 CA LEU A 26 5.131 -1.926 -6.546 1.00 0.00 C ATOM 355 C LEU A 26 5.342 -0.884 -5.494 1.00 0.00 C ATOM 356 O LEU A 26 5.240 0.309 -5.754 1.00 0.00 O ATOM 357 CB LEU A 26 3.690 -2.454 -6.416 1.00 0.00 C ATOM 358 CG LEU A 26 3.298 -3.310 -7.638 1.00 0.00 C ATOM 359 CD1 LEU A 26 2.170 -4.302 -7.300 1.00 0.00 C ATOM 360 CD2 LEU A 26 2.982 -2.420 -8.855 1.00 0.00 C ATOM 0 H LEU A 26 5.760 -3.864 -6.134 1.00 0.00 H new ATOM 0 HA LEU A 26 5.245 -1.514 -7.549 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.598 -3.049 -5.507 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.000 -1.616 -6.319 1.00 0.00 H new ATOM 0 HG LEU A 26 4.156 -3.923 -7.916 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.922 -4.887 -8.186 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.500 -4.971 -6.505 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.289 -3.752 -6.970 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.708 -3.047 -9.703 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.153 -1.755 -8.614 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.861 -1.827 -9.110 1.00 0.00 H new ATOM 372 N CYS A 27 5.723 -1.322 -4.281 1.00 0.00 N ATOM 373 CA CYS A 27 6.156 -0.423 -3.228 1.00 0.00 C ATOM 374 C CYS A 27 7.298 0.477 -3.689 1.00 0.00 C ATOM 375 O CYS A 27 7.236 1.700 -3.530 1.00 0.00 O ATOM 376 CB CYS A 27 6.570 -1.191 -1.942 1.00 0.00 C ATOM 377 SG CYS A 27 6.898 -0.128 -0.506 1.00 0.00 S ATOM 0 H CYS A 27 5.735 -2.307 -4.016 1.00 0.00 H new ATOM 0 HA CYS A 27 5.298 0.204 -2.988 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.780 -1.896 -1.684 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.463 -1.778 -2.156 1.00 0.00 H new ATOM 382 N LYS A 28 8.343 -0.099 -4.329 1.00 0.00 N ATOM 383 CA LYS A 28 9.500 0.652 -4.775 1.00 0.00 C ATOM 384 C LYS A 28 9.120 1.677 -5.812 1.00 0.00 C ATOM 385 O LYS A 28 9.457 2.851 -5.670 1.00 0.00 O ATOM 386 CB LYS A 28 10.632 -0.239 -5.351 1.00 0.00 C ATOM 387 CG LYS A 28 11.235 -1.202 -4.311 1.00 0.00 C ATOM 388 CD LYS A 28 12.075 -0.525 -3.209 1.00 0.00 C ATOM 389 CE LYS A 28 11.851 -1.141 -1.821 1.00 0.00 C ATOM 390 NZ LYS A 28 10.518 -0.767 -1.296 1.00 0.00 N ATOM 0 H LYS A 28 8.391 -1.095 -4.542 1.00 0.00 H new ATOM 0 HA LYS A 28 9.882 1.143 -3.880 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.240 -0.817 -6.188 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.422 0.399 -5.747 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.425 -1.758 -3.840 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.861 -1.928 -4.830 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.131 -0.600 -3.467 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.830 0.536 -3.173 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.933 -2.226 -1.881 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.627 -0.800 -1.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.442 -1.061 -0.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.395 0.264 -1.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.780 -1.241 -1.855 1.00 0.00 H new ATOM 404 N GLU A 29 8.376 1.269 -6.868 1.00 0.00 N ATOM 405 CA GLU A 29 8.073 2.146 -7.987 1.00 0.00 C ATOM 406 C GLU A 29 7.096 3.246 -7.626 1.00 0.00 C ATOM 407 O GLU A 29 6.902 4.171 -8.410 1.00 0.00 O ATOM 408 CB GLU A 29 7.595 1.384 -9.255 1.00 0.00 C ATOM 409 CG GLU A 29 6.160 0.831 -9.187 1.00 0.00 C ATOM 410 CD GLU A 29 5.951 -0.224 -10.275 1.00 0.00 C ATOM 411 OE1 GLU A 29 6.558 -1.323 -10.154 1.00 0.00 O ATOM 412 OE2 GLU A 29 5.183 0.049 -11.236 1.00 0.00 O ATOM 0 H GLU A 29 7.981 0.332 -6.953 1.00 0.00 H new ATOM 0 HA GLU A 29 9.025 2.616 -8.233 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.668 2.055 -10.111 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.278 0.555 -9.440 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.977 0.394 -8.206 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.443 1.642 -9.314 1.00 0.00 H new ATOM 419 N LYS A 30 6.482 3.201 -6.420 1.00 0.00 N ATOM 420 CA LYS A 30 5.637 4.269 -5.925 1.00 0.00 C ATOM 421 C LYS A 30 6.362 5.110 -4.898 1.00 0.00 C ATOM 422 O LYS A 30 5.795 6.049 -4.340 1.00 0.00 O ATOM 423 CB LYS A 30 4.333 3.727 -5.305 1.00 0.00 C ATOM 424 CG LYS A 30 3.448 2.952 -6.308 1.00 0.00 C ATOM 425 CD LYS A 30 2.956 3.696 -7.568 1.00 0.00 C ATOM 426 CE LYS A 30 1.826 4.714 -7.350 1.00 0.00 C ATOM 427 NZ LYS A 30 2.307 5.933 -6.662 1.00 0.00 N ATOM 0 H LYS A 30 6.570 2.415 -5.776 1.00 0.00 H new ATOM 0 HA LYS A 30 5.384 4.889 -6.785 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.582 3.071 -4.471 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.761 4.560 -4.896 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.005 2.074 -6.635 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.571 2.591 -5.770 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.805 4.215 -8.014 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.617 2.956 -8.293 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.393 4.987 -8.312 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.032 4.254 -6.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.759 6.755 -6.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.187 5.822 -5.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.314 6.080 -6.879 1.00 0.00 H new ATOM 441 N GLY A 31 7.652 4.803 -4.644 1.00 0.00 N ATOM 442 CA GLY A 31 8.527 5.638 -3.859 1.00 0.00 C ATOM 443 C GLY A 31 8.543 5.217 -2.427 1.00 0.00 C ATOM 444 O GLY A 31 8.745 6.053 -1.547 1.00 0.00 O ATOM 0 H GLY A 31 8.100 3.955 -4.991 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.538 5.591 -4.265 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.203 6.676 -3.931 1.00 0.00 H new ATOM 448 N GLY A 32 8.314 3.912 -2.146 1.00 0.00 N ATOM 449 CA GLY A 32 8.483 3.350 -0.832 1.00 0.00 C ATOM 450 C GLY A 32 9.880 2.834 -0.759 1.00 0.00 C ATOM 451 O GLY A 32 10.410 2.301 -1.733 1.00 0.00 O ATOM 0 H GLY A 32 8.006 3.236 -2.845 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.309 4.104 -0.064 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.765 2.548 -0.660 1.00 0.00 H new ATOM 455 N THR A 33 10.531 3.014 0.406 1.00 0.00 N ATOM 456 CA THR A 33 11.961 2.855 0.524 1.00 0.00 C ATOM 457 C THR A 33 12.235 1.488 1.093 1.00 0.00 C ATOM 458 O THR A 33 13.284 0.885 0.872 1.00 0.00 O ATOM 459 CB THR A 33 12.555 3.947 1.395 1.00 0.00 C ATOM 460 OG1 THR A 33 12.058 5.219 0.977 1.00 0.00 O ATOM 461 CG2 THR A 33 14.100 3.945 1.269 1.00 0.00 C ATOM 0 H THR A 33 10.068 3.272 1.277 1.00 0.00 H new ATOM 0 HA THR A 33 12.431 2.943 -0.456 1.00 0.00 H new ATOM 0 HB THR A 33 12.274 3.761 2.432 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.132 5.324 1.279 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.517 4.732 1.897 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.490 2.979 1.590 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.381 4.123 0.231 1.00 0.00 H new ATOM 469 N SER A 34 11.283 0.934 1.855 1.00 0.00 N ATOM 470 CA SER A 34 11.372 -0.425 2.293 1.00 0.00 C ATOM 471 C SER A 34 9.933 -0.777 2.327 1.00 0.00 C ATOM 472 O SER A 34 9.094 0.092 2.084 1.00 0.00 O ATOM 473 CB SER A 34 12.016 -0.606 3.680 1.00 0.00 C ATOM 474 OG SER A 34 13.205 0.168 3.754 1.00 0.00 O ATOM 0 H SER A 34 10.447 1.426 2.171 1.00 0.00 H new ATOM 0 HA SER A 34 12.007 -1.039 1.655 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.319 -0.297 4.459 1.00 0.00 H new ATOM 0 HB3 SER A 34 12.243 -1.658 3.853 1.00 0.00 H new ATOM 0 HG SER A 34 13.615 0.055 4.637 1.00 0.00 H new ATOM 480 N GLY A 35 9.579 -2.038 2.616 1.00 0.00 N ATOM 481 CA GLY A 35 8.219 -2.438 2.529 1.00 0.00 C ATOM 482 C GLY A 35 8.295 -3.790 3.124 1.00 0.00 C ATOM 483 O GLY A 35 9.382 -4.180 3.556 1.00 0.00 O ATOM 0 H GLY A 35 10.227 -2.770 2.906 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.556 -1.777 3.087 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.858 -2.458 1.501 1.00 0.00 H new ATOM 487 N HIS A 36 7.162 -4.514 3.137 1.00 0.00 N ATOM 488 CA HIS A 36 7.057 -5.887 3.537 1.00 0.00 C ATOM 489 C HIS A 36 5.600 -6.063 3.266 1.00 0.00 C ATOM 490 O HIS A 36 5.057 -5.353 2.416 1.00 0.00 O ATOM 491 CB HIS A 36 7.480 -6.289 4.984 1.00 0.00 C ATOM 492 CG HIS A 36 6.954 -5.445 6.121 1.00 0.00 C ATOM 493 ND1 HIS A 36 5.858 -5.606 6.904 1.00 0.00 N flip ATOM 494 CD2 HIS A 36 7.637 -4.361 6.607 1.00 0.00 C flip ATOM 495 CE1 HIS A 36 5.886 -4.616 7.849 1.00 0.00 C flip ATOM 496 NE2 HIS A 36 6.968 -3.879 7.648 1.00 0.00 N flip ATOM 0 H HIS A 36 6.266 -4.119 2.852 1.00 0.00 H new ATOM 0 HA HIS A 36 7.762 -6.536 3.017 1.00 0.00 H new ATOM 0 HB2 HIS A 36 7.164 -7.318 5.154 1.00 0.00 H new ATOM 0 HB3 HIS A 36 8.569 -6.278 5.032 1.00 0.00 H new ATOM 0 HD1 HIS A 36 5.146 -6.330 6.807 1.00 0.00 H new ATOM 0 HD2 HIS A 36 8.561 -3.966 6.211 1.00 0.00 H new ATOM 0 HE1 HIS A 36 5.151 -4.462 8.626 1.00 0.00 H new ATOM 505 N CYS A 37 4.905 -6.967 3.965 1.00 0.00 N ATOM 506 CA CYS A 37 3.548 -7.290 3.676 1.00 0.00 C ATOM 507 C CYS A 37 3.122 -7.634 5.055 1.00 0.00 C ATOM 508 O CYS A 37 3.973 -7.987 5.872 1.00 0.00 O ATOM 509 CB CYS A 37 3.431 -8.509 2.724 1.00 0.00 C ATOM 510 SG CYS A 37 1.742 -9.136 2.478 1.00 0.00 S ATOM 0 H CYS A 37 5.294 -7.488 4.751 1.00 0.00 H new ATOM 0 HA CYS A 37 2.971 -6.517 3.169 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.845 -8.234 1.754 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.048 -9.317 3.116 1.00 0.00 H new ATOM 515 N GLY A 38 1.823 -7.506 5.349 1.00 0.00 N ATOM 516 CA GLY A 38 1.240 -7.759 6.624 1.00 0.00 C ATOM 517 C GLY A 38 -0.154 -7.402 6.254 1.00 0.00 C ATOM 518 O GLY A 38 -0.386 -7.049 5.094 1.00 0.00 O ATOM 0 H GLY A 38 1.137 -7.208 4.655 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.348 -8.794 6.949 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.649 -7.132 7.416 1.00 0.00 H new ATOM 522 N PHE A 39 -1.115 -7.476 7.191 1.00 0.00 N ATOM 523 CA PHE A 39 -2.469 -7.133 6.890 1.00 0.00 C ATOM 524 C PHE A 39 -3.003 -6.834 8.248 1.00 0.00 C ATOM 525 O PHE A 39 -2.740 -7.602 9.169 1.00 0.00 O ATOM 526 CB PHE A 39 -3.258 -8.312 6.262 1.00 0.00 C ATOM 527 CG PHE A 39 -4.713 -8.002 6.010 1.00 0.00 C ATOM 528 CD1 PHE A 39 -5.111 -7.023 5.083 1.00 0.00 C ATOM 529 CD2 PHE A 39 -5.703 -8.730 6.688 1.00 0.00 C ATOM 530 CE1 PHE A 39 -6.470 -6.849 4.778 1.00 0.00 C ATOM 531 CE2 PHE A 39 -7.058 -8.526 6.414 1.00 0.00 C ATOM 532 CZ PHE A 39 -7.442 -7.605 5.438 1.00 0.00 C ATOM 0 H PHE A 39 -0.955 -7.772 8.154 1.00 0.00 H new ATOM 0 HA PHE A 39 -2.551 -6.324 6.164 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -2.787 -8.592 5.320 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.189 -9.177 6.922 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.368 -6.402 4.604 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -5.414 -9.458 7.432 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -6.765 -6.128 4.030 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -7.808 -9.081 6.958 1.00 0.00 H new ATOM 0 HZ PHE A 39 -8.486 -7.477 5.194 1.00 0.00 H new ATOM 542 N LYS A 40 -3.740 -5.716 8.362 1.00 0.00 N ATOM 543 CA LYS A 40 -4.494 -5.267 9.507 1.00 0.00 C ATOM 544 C LYS A 40 -5.253 -4.166 8.830 1.00 0.00 C ATOM 545 O LYS A 40 -5.120 -2.995 9.178 1.00 0.00 O ATOM 546 CB LYS A 40 -3.697 -4.615 10.681 1.00 0.00 C ATOM 547 CG LYS A 40 -2.887 -5.567 11.583 1.00 0.00 C ATOM 548 CD LYS A 40 -3.720 -6.542 12.440 1.00 0.00 C ATOM 549 CE LYS A 40 -4.523 -5.841 13.547 1.00 0.00 C ATOM 550 NZ LYS A 40 -5.043 -6.811 14.542 1.00 0.00 N ATOM 0 H LYS A 40 -3.819 -5.062 7.583 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.012 -6.094 9.992 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.011 -3.880 10.259 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.402 -4.070 11.309 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.213 -6.149 10.954 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -2.265 -4.968 12.248 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.406 -7.089 11.793 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.055 -7.277 12.893 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.890 -5.109 14.048 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.354 -5.293 13.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.580 -6.303 15.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.666 -7.495 14.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.248 -7.316 14.983 1.00 0.00 H new ATOM 564 N VAL A 41 -6.003 -4.511 7.764 1.00 0.00 N ATOM 565 CA VAL A 41 -6.605 -3.564 6.875 1.00 0.00 C ATOM 566 C VAL A 41 -7.974 -4.165 6.760 1.00 0.00 C ATOM 567 O VAL A 41 -8.148 -5.321 7.134 1.00 0.00 O ATOM 568 CB VAL A 41 -5.868 -3.463 5.528 1.00 0.00 C ATOM 569 CG1 VAL A 41 -6.362 -2.263 4.711 1.00 0.00 C ATOM 570 CG2 VAL A 41 -4.344 -3.331 5.753 1.00 0.00 C ATOM 0 H VAL A 41 -6.196 -5.481 7.514 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.591 -2.530 7.219 1.00 0.00 H new ATOM 0 HB VAL A 41 -6.078 -4.377 4.972 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -5.822 -2.220 3.765 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -7.429 -2.371 4.515 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -6.187 -1.345 5.271 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -3.839 -3.261 4.790 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.139 -2.434 6.337 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.979 -4.205 6.291 1.00 0.00 H new ATOM 580 N GLY A 42 -8.971 -3.410 6.267 1.00 0.00 N ATOM 581 CA GLY A 42 -10.270 -3.933 5.936 1.00 0.00 C ATOM 582 C GLY A 42 -10.326 -3.703 4.468 1.00 0.00 C ATOM 583 O GLY A 42 -10.714 -2.627 4.025 1.00 0.00 O ATOM 0 H GLY A 42 -8.877 -2.410 6.092 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.362 -4.989 6.188 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.068 -3.409 6.463 1.00 0.00 H new ATOM 587 N HIS A 43 -9.852 -4.694 3.692 1.00 0.00 N ATOM 588 CA HIS A 43 -9.726 -4.665 2.269 1.00 0.00 C ATOM 589 C HIS A 43 -9.278 -6.086 2.102 1.00 0.00 C ATOM 590 O HIS A 43 -9.591 -6.901 2.969 1.00 0.00 O ATOM 591 CB HIS A 43 -8.662 -3.681 1.725 1.00 0.00 C ATOM 592 CG HIS A 43 -9.077 -2.233 1.640 1.00 0.00 C ATOM 593 ND1 HIS A 43 -9.819 -1.744 0.595 1.00 0.00 N ATOM 594 CD2 HIS A 43 -8.630 -1.158 2.339 1.00 0.00 C ATOM 595 CE1 HIS A 43 -9.794 -0.418 0.646 1.00 0.00 C ATOM 596 NE2 HIS A 43 -9.083 -0.042 1.697 1.00 0.00 N ATOM 0 H HIS A 43 -9.535 -5.578 4.089 1.00 0.00 H new ATOM 0 HA HIS A 43 -10.619 -4.334 1.739 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -7.778 -3.748 2.359 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -8.366 -4.012 0.729 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -10.307 -2.305 -0.103 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -8.028 -1.182 3.236 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -10.276 0.246 -0.056 1.00 0.00 H new ATOM 605 N GLY A 44 -8.543 -6.418 1.018 1.00 0.00 N ATOM 606 CA GLY A 44 -8.129 -7.772 0.724 1.00 0.00 C ATOM 607 C GLY A 44 -6.882 -8.123 1.471 1.00 0.00 C ATOM 608 O GLY A 44 -6.900 -8.957 2.371 1.00 0.00 O ATOM 0 H GLY A 44 -8.227 -5.735 0.329 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.926 -8.466 0.992 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.959 -7.880 -0.347 1.00 0.00 H new ATOM 612 N LEU A 45 -5.752 -7.510 1.080 1.00 0.00 N ATOM 613 CA LEU A 45 -4.468 -7.695 1.691 1.00 0.00 C ATOM 614 C LEU A 45 -3.800 -6.544 1.023 1.00 0.00 C ATOM 615 O LEU A 45 -4.280 -6.147 -0.041 1.00 0.00 O ATOM 616 CB LEU A 45 -3.819 -9.065 1.376 1.00 0.00 C ATOM 617 CG LEU A 45 -3.324 -9.797 2.644 1.00 0.00 C ATOM 618 CD1 LEU A 45 -3.790 -11.264 2.657 1.00 0.00 C ATOM 619 CD2 LEU A 45 -1.803 -9.679 2.866 1.00 0.00 C ATOM 0 H LEU A 45 -5.730 -6.853 0.300 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.440 -7.712 2.781 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.542 -9.694 0.857 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.980 -8.917 0.696 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.784 -9.287 3.490 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -3.427 -11.753 3.561 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -4.879 -11.300 2.638 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.395 -11.779 1.782 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.525 -10.216 3.773 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.276 -10.109 2.014 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.531 -8.629 2.968 1.00 0.00 H new ATOM 631 N ALA A 46 -2.764 -5.929 1.619 1.00 0.00 N ATOM 632 CA ALA A 46 -2.265 -4.663 1.153 1.00 0.00 C ATOM 633 C ALA A 46 -0.793 -4.837 1.262 1.00 0.00 C ATOM 634 O ALA A 46 -0.370 -5.777 1.934 1.00 0.00 O ATOM 635 CB ALA A 46 -2.682 -3.488 2.046 1.00 0.00 C ATOM 0 H ALA A 46 -2.267 -6.306 2.426 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.643 -4.428 0.158 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.275 -2.561 1.642 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.770 -3.423 2.078 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.298 -3.643 3.054 1.00 0.00 H new ATOM 641 N CYS A 47 0.030 -3.953 0.646 1.00 0.00 N ATOM 642 CA CYS A 47 1.475 -4.156 0.725 1.00 0.00 C ATOM 643 C CYS A 47 1.931 -3.177 1.768 1.00 0.00 C ATOM 644 O CYS A 47 1.278 -2.157 1.927 1.00 0.00 O ATOM 645 CB CYS A 47 2.210 -3.883 -0.611 1.00 0.00 C ATOM 646 SG CYS A 47 1.751 -5.065 -1.912 1.00 0.00 S ATOM 0 H CYS A 47 -0.273 -3.135 0.117 1.00 0.00 H new ATOM 0 HA CYS A 47 1.701 -5.195 0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.982 -2.871 -0.947 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.286 -3.929 -0.446 1.00 0.00 H new ATOM 651 N TRP A 48 3.023 -3.411 2.539 1.00 0.00 N ATOM 652 CA TRP A 48 3.483 -2.412 3.502 1.00 0.00 C ATOM 653 C TRP A 48 4.514 -1.626 2.756 1.00 0.00 C ATOM 654 O TRP A 48 5.224 -2.190 1.923 1.00 0.00 O ATOM 655 CB TRP A 48 4.079 -2.967 4.841 1.00 0.00 C ATOM 656 CG TRP A 48 4.733 -1.967 5.809 1.00 0.00 C ATOM 657 CD1 TRP A 48 6.048 -1.583 5.857 1.00 0.00 C ATOM 658 CD2 TRP A 48 4.083 -1.274 6.892 1.00 0.00 C ATOM 659 NE1 TRP A 48 6.259 -0.700 6.889 1.00 0.00 N ATOM 660 CE2 TRP A 48 5.068 -0.490 7.540 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.766 -1.265 7.336 1.00 0.00 C ATOM 662 CZ2 TRP A 48 4.746 0.306 8.635 1.00 0.00 C ATOM 663 CZ3 TRP A 48 2.441 -0.470 8.444 1.00 0.00 C ATOM 664 CH2 TRP A 48 3.418 0.300 9.092 1.00 0.00 C ATOM 0 H TRP A 48 3.581 -4.264 2.506 1.00 0.00 H new ATOM 0 HA TRP A 48 2.627 -1.831 3.846 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.278 -3.476 5.377 1.00 0.00 H new ATOM 0 HB3 TRP A 48 4.823 -3.722 4.588 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.813 -1.927 5.177 1.00 0.00 H new ATOM 0 HE1 TRP A 48 7.152 -0.272 7.131 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.011 -1.856 6.839 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.497 0.912 9.120 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.423 -0.450 8.804 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.146 0.895 9.952 1.00 0.00 H new ATOM 675 N CYS A 49 4.617 -0.308 3.045 1.00 0.00 N ATOM 676 CA CYS A 49 5.699 0.498 2.556 1.00 0.00 C ATOM 677 C CYS A 49 6.150 1.273 3.733 1.00 0.00 C ATOM 678 O CYS A 49 5.343 1.726 4.545 1.00 0.00 O ATOM 679 CB CYS A 49 5.380 1.524 1.450 1.00 0.00 C ATOM 680 SG CYS A 49 5.114 0.749 -0.159 1.00 0.00 S ATOM 0 H CYS A 49 3.945 0.199 3.621 1.00 0.00 H new ATOM 0 HA CYS A 49 6.414 -0.186 2.099 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.490 2.089 1.729 1.00 0.00 H new ATOM 0 HB3 CYS A 49 6.200 2.238 1.374 1.00 0.00 H new ATOM 685 N ASN A 50 7.479 1.432 3.825 1.00 0.00 N ATOM 686 CA ASN A 50 8.122 2.202 4.840 1.00 0.00 C ATOM 687 C ASN A 50 8.700 3.324 4.052 1.00 0.00 C ATOM 688 O ASN A 50 9.387 3.093 3.053 1.00 0.00 O ATOM 689 CB ASN A 50 9.275 1.439 5.540 1.00 0.00 C ATOM 690 CG ASN A 50 9.114 1.526 7.057 1.00 0.00 C ATOM 691 OD1 ASN A 50 8.489 0.641 7.656 1.00 0.00 O ATOM 692 ND2 ASN A 50 9.677 2.597 7.683 1.00 0.00 N ATOM 0 H ASN A 50 8.132 1.008 3.166 1.00 0.00 H new ATOM 0 HA ASN A 50 7.433 2.483 5.637 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.275 0.395 5.225 1.00 0.00 H new ATOM 0 HB3 ASN A 50 10.235 1.862 5.243 1.00 0.00 H new ATOM 0 HD21 ASN A 50 9.594 2.698 8.695 1.00 0.00 H new ATOM 0 HD22 ASN A 50 10.182 3.298 7.140 1.00 0.00 H new ATOM 699 N ALA A 51 8.418 4.564 4.503 1.00 0.00 N ATOM 700 CA ALA A 51 8.873 5.802 3.940 1.00 0.00 C ATOM 701 C ALA A 51 8.343 5.982 2.554 1.00 0.00 C ATOM 702 O ALA A 51 9.095 5.844 1.586 1.00 0.00 O ATOM 703 CB ALA A 51 10.397 6.009 3.977 1.00 0.00 C ATOM 0 H ALA A 51 7.828 4.710 5.322 1.00 0.00 H new ATOM 0 HA ALA A 51 8.467 6.577 4.590 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.644 6.972 3.530 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.742 5.990 5.011 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.886 5.212 3.417 1.00 0.00 H new ATOM 709 N LEU A 52 7.031 6.303 2.474 1.00 0.00 N ATOM 710 CA LEU A 52 6.420 6.821 1.275 1.00 0.00 C ATOM 711 C LEU A 52 6.402 8.297 1.517 1.00 0.00 C ATOM 712 O LEU A 52 6.171 8.697 2.663 1.00 0.00 O ATOM 713 CB LEU A 52 4.950 6.389 1.028 1.00 0.00 C ATOM 714 CG LEU A 52 4.833 4.997 0.374 1.00 0.00 C ATOM 715 CD1 LEU A 52 3.423 4.417 0.519 1.00 0.00 C ATOM 716 CD2 LEU A 52 5.223 5.007 -1.113 1.00 0.00 C ATOM 0 H LEU A 52 6.382 6.202 3.255 1.00 0.00 H new ATOM 0 HA LEU A 52 6.975 6.459 0.410 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.414 6.385 1.977 1.00 0.00 H new ATOM 0 HB3 LEU A 52 4.463 7.126 0.390 1.00 0.00 H new ATOM 0 HG LEU A 52 5.539 4.363 0.910 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.383 3.436 0.045 1.00 0.00 H new ATOM 0 HD12 LEU A 52 3.177 4.320 1.576 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.705 5.082 0.039 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.122 4.002 -1.522 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.568 5.688 -1.656 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.256 5.339 -1.216 1.00 0.00 H new ATOM 728 N PRO A 53 6.640 9.149 0.531 1.00 0.00 N ATOM 729 CA PRO A 53 6.609 10.579 0.721 1.00 0.00 C ATOM 730 C PRO A 53 5.180 11.026 0.882 1.00 0.00 C ATOM 731 O PRO A 53 4.247 10.263 0.637 1.00 0.00 O ATOM 732 CB PRO A 53 7.279 11.154 -0.535 1.00 0.00 C ATOM 733 CG PRO A 53 7.097 10.087 -1.623 1.00 0.00 C ATOM 734 CD PRO A 53 7.022 8.778 -0.835 1.00 0.00 C ATOM 0 HA PRO A 53 7.130 10.918 1.616 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.818 12.097 -0.829 1.00 0.00 H new ATOM 0 HB3 PRO A 53 8.335 11.358 -0.358 1.00 0.00 H new ATOM 0 HG2 PRO A 53 6.191 10.258 -2.204 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.930 10.085 -2.326 1.00 0.00 H new ATOM 0 HD2 PRO A 53 6.290 8.100 -1.274 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.982 8.261 -0.845 1.00 0.00 H new ATOM 742 N ASP A 54 4.983 12.266 1.342 1.00 0.00 N ATOM 743 CA ASP A 54 3.713 12.718 1.855 1.00 0.00 C ATOM 744 C ASP A 54 2.705 13.035 0.778 1.00 0.00 C ATOM 745 O ASP A 54 1.593 13.464 1.075 1.00 0.00 O ATOM 746 CB ASP A 54 3.913 13.998 2.691 1.00 0.00 C ATOM 747 CG ASP A 54 4.810 13.680 3.890 1.00 0.00 C ATOM 748 OD1 ASP A 54 4.273 13.162 4.906 1.00 0.00 O ATOM 749 OD2 ASP A 54 6.042 13.938 3.799 1.00 0.00 O ATOM 0 H ASP A 54 5.713 12.978 1.363 1.00 0.00 H new ATOM 0 HA ASP A 54 3.325 11.894 2.453 1.00 0.00 H new ATOM 0 HB2 ASP A 54 4.365 14.779 2.080 1.00 0.00 H new ATOM 0 HB3 ASP A 54 2.950 14.378 3.032 1.00 0.00 H new ATOM 754 N ASN A 55 3.072 12.845 -0.502 1.00 0.00 N ATOM 755 CA ASN A 55 2.233 13.160 -1.635 1.00 0.00 C ATOM 756 C ASN A 55 1.616 11.894 -2.175 1.00 0.00 C ATOM 757 O ASN A 55 0.972 11.926 -3.222 1.00 0.00 O ATOM 758 CB ASN A 55 3.022 13.847 -2.783 1.00 0.00 C ATOM 759 CG ASN A 55 4.179 12.951 -3.251 1.00 0.00 C ATOM 760 OD1 ASN A 55 5.117 12.713 -2.479 1.00 0.00 O ATOM 761 ND2 ASN A 55 4.090 12.415 -4.497 1.00 0.00 N ATOM 0 H ASN A 55 3.979 12.461 -0.765 1.00 0.00 H new ATOM 0 HA ASN A 55 1.468 13.852 -1.283 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.353 14.054 -3.619 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.412 14.806 -2.441 1.00 0.00 H new ATOM 0 HD21 ASN A 55 4.818 11.785 -4.834 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.296 12.643 -5.095 1.00 0.00 H new ATOM 768 N VAL A 56 1.820 10.747 -1.492 1.00 0.00 N ATOM 769 CA VAL A 56 1.244 9.489 -1.899 1.00 0.00 C ATOM 770 C VAL A 56 0.015 9.371 -1.035 1.00 0.00 C ATOM 771 O VAL A 56 -0.119 10.097 -0.053 1.00 0.00 O ATOM 772 CB VAL A 56 2.226 8.321 -1.749 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.786 7.108 -2.596 1.00 0.00 C ATOM 774 CG2 VAL A 56 3.610 8.826 -2.218 1.00 0.00 C ATOM 0 H VAL A 56 2.390 10.688 -0.648 1.00 0.00 H new ATOM 0 HA VAL A 56 0.995 9.453 -2.959 1.00 0.00 H new ATOM 0 HB VAL A 56 2.259 7.990 -0.711 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.502 6.296 -2.469 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.800 6.776 -2.271 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.745 7.394 -3.647 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.341 8.022 -2.127 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.548 9.144 -3.259 1.00 0.00 H new ATOM 0 HG23 VAL A 56 3.919 9.669 -1.599 1.00 0.00 H new ATOM 784 N GLY A 57 -0.932 8.479 -1.377 1.00 0.00 N ATOM 785 CA GLY A 57 -2.149 8.298 -0.647 1.00 0.00 C ATOM 786 C GLY A 57 -2.243 6.834 -0.802 1.00 0.00 C ATOM 787 O GLY A 57 -1.679 6.305 -1.762 1.00 0.00 O ATOM 0 H GLY A 57 -0.849 7.864 -2.187 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.076 8.615 0.393 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -2.994 8.830 -1.084 1.00 0.00 H new ATOM 791 N ILE A 58 -2.861 6.153 0.173 1.00 0.00 N ATOM 792 CA ILE A 58 -2.585 4.776 0.461 1.00 0.00 C ATOM 793 C ILE A 58 -3.871 4.335 1.070 1.00 0.00 C ATOM 794 O ILE A 58 -4.915 4.864 0.690 1.00 0.00 O ATOM 795 CB ILE A 58 -1.402 4.630 1.422 1.00 0.00 C ATOM 796 CG1 ILE A 58 -1.514 5.516 2.689 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.102 4.937 0.651 1.00 0.00 C ATOM 798 CD1 ILE A 58 -0.378 5.303 3.696 1.00 0.00 C ATOM 0 H ILE A 58 -3.571 6.565 0.779 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.291 4.185 -0.406 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.400 3.604 1.790 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -1.528 6.564 2.388 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -2.465 5.312 3.180 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.751 4.837 1.322 1.00 0.00 H new ATOM 0 HG22 ILE A 58 0.004 4.236 -0.177 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.141 5.955 0.262 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -0.526 5.958 4.555 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -0.375 4.265 4.027 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.576 5.535 3.223 1.00 0.00 H new ATOM 810 N ILE A 59 -3.845 3.379 2.037 1.00 0.00 N ATOM 811 CA ILE A 59 -5.027 2.984 2.765 1.00 0.00 C ATOM 812 C ILE A 59 -5.574 4.199 3.473 1.00 0.00 C ATOM 813 O ILE A 59 -4.871 4.846 4.252 1.00 0.00 O ATOM 814 CB ILE A 59 -4.901 1.871 3.797 1.00 0.00 C ATOM 815 CG1 ILE A 59 -3.999 0.685 3.402 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.330 1.381 4.098 1.00 0.00 C ATOM 817 CD1 ILE A 59 -4.285 0.042 2.058 1.00 0.00 C ATOM 0 H ILE A 59 -3.000 2.879 2.314 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.674 2.566 1.994 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.399 2.292 4.668 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.964 1.027 3.405 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.084 -0.081 4.173 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.292 0.579 4.836 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -6.923 2.207 4.490 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -6.788 1.009 3.181 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.587 -0.779 1.892 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.305 -0.341 2.048 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -4.168 0.783 1.268 1.00 0.00 H new ATOM 829 N VAL A 60 -6.823 4.560 3.123 1.00 0.00 N ATOM 830 CA VAL A 60 -7.342 5.873 3.402 1.00 0.00 C ATOM 831 C VAL A 60 -8.470 5.793 4.381 1.00 0.00 C ATOM 832 O VAL A 60 -8.855 6.780 5.005 1.00 0.00 O ATOM 833 CB VAL A 60 -7.639 6.604 2.087 1.00 0.00 C ATOM 834 CG1 VAL A 60 -9.129 6.893 1.818 1.00 0.00 C ATOM 835 CG2 VAL A 60 -6.761 7.863 2.046 1.00 0.00 C ATOM 0 H VAL A 60 -7.479 3.943 2.645 1.00 0.00 H new ATOM 0 HA VAL A 60 -6.599 6.492 3.904 1.00 0.00 H new ATOM 0 HB VAL A 60 -7.386 5.937 1.263 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -9.233 7.412 0.865 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -9.681 5.954 1.782 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -9.528 7.518 2.617 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -6.949 8.407 1.120 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -7.000 8.501 2.897 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -5.711 7.576 2.091 1.00 0.00 H new ATOM 845 N GLU A 61 -8.990 4.577 4.552 1.00 0.00 N ATOM 846 CA GLU A 61 -10.044 4.232 5.461 1.00 0.00 C ATOM 847 C GLU A 61 -10.006 2.753 5.251 1.00 0.00 C ATOM 848 O GLU A 61 -9.383 2.305 4.287 1.00 0.00 O ATOM 849 CB GLU A 61 -11.445 4.795 5.080 1.00 0.00 C ATOM 850 CG GLU A 61 -12.298 5.321 6.256 1.00 0.00 C ATOM 851 CD GLU A 61 -12.771 4.202 7.183 1.00 0.00 C ATOM 852 OE1 GLU A 61 -11.964 3.743 8.033 1.00 0.00 O ATOM 853 OE2 GLU A 61 -13.956 3.794 7.056 1.00 0.00 O ATOM 0 H GLU A 61 -8.656 3.772 4.022 1.00 0.00 H new ATOM 0 HA GLU A 61 -9.906 4.616 6.472 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -11.308 5.605 4.364 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -12.005 4.011 4.571 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -11.715 6.041 6.830 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -13.164 5.853 5.863 1.00 0.00 H new ATOM 860 N GLY A 62 -10.675 1.956 6.097 1.00 0.00 N ATOM 861 CA GLY A 62 -10.838 0.540 5.893 1.00 0.00 C ATOM 862 C GLY A 62 -12.276 0.417 5.537 1.00 0.00 C ATOM 863 O GLY A 62 -13.115 0.182 6.404 1.00 0.00 O ATOM 0 H GLY A 62 -11.118 2.298 6.950 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -10.192 0.170 5.097 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -10.594 -0.028 6.791 1.00 0.00 H new ATOM 867 N GLU A 63 -12.595 0.644 4.247 1.00 0.00 N ATOM 868 CA GLU A 63 -13.949 0.732 3.783 1.00 0.00 C ATOM 869 C GLU A 63 -13.923 0.230 2.375 1.00 0.00 C ATOM 870 O GLU A 63 -14.148 -0.955 2.136 1.00 0.00 O ATOM 871 CB GLU A 63 -14.518 2.172 3.869 1.00 0.00 C ATOM 872 CG GLU A 63 -15.998 2.293 3.462 1.00 0.00 C ATOM 873 CD GLU A 63 -16.450 3.741 3.639 1.00 0.00 C ATOM 874 OE1 GLU A 63 -15.898 4.622 2.926 1.00 0.00 O ATOM 875 OE2 GLU A 63 -17.347 3.987 4.487 1.00 0.00 O ATOM 0 H GLU A 63 -11.899 0.769 3.512 1.00 0.00 H new ATOM 0 HA GLU A 63 -14.613 0.139 4.411 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -14.403 2.535 4.890 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -13.923 2.824 3.230 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -16.129 1.983 2.425 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -16.611 1.631 4.073 1.00 0.00 H new ATOM 882 N LYS A 64 -13.646 1.117 1.396 1.00 0.00 N ATOM 883 CA LYS A 64 -13.724 0.762 0.014 1.00 0.00 C ATOM 884 C LYS A 64 -12.939 1.851 -0.649 1.00 0.00 C ATOM 885 O LYS A 64 -12.228 2.594 0.027 1.00 0.00 O ATOM 886 CB LYS A 64 -15.183 0.709 -0.519 1.00 0.00 C ATOM 887 CG LYS A 64 -15.411 -0.222 -1.730 1.00 0.00 C ATOM 888 CD LYS A 64 -16.889 -0.303 -2.161 1.00 0.00 C ATOM 889 CE LYS A 64 -17.348 0.751 -3.189 1.00 0.00 C ATOM 890 NZ LYS A 64 -17.263 2.144 -2.680 1.00 0.00 N ATOM 0 H LYS A 64 -13.367 2.083 1.567 1.00 0.00 H new ATOM 0 HA LYS A 64 -13.341 -0.240 -0.179 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -15.837 0.389 0.292 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -15.488 1.718 -0.795 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -14.813 0.131 -2.570 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -15.055 -1.222 -1.484 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -17.072 -1.293 -2.578 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -17.513 -0.211 -1.272 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -16.737 0.662 -4.088 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -18.377 0.540 -3.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -17.987 2.728 -3.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -17.422 2.148 -1.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -16.320 2.532 -2.886 1.00 0.00 H new ATOM 904 N CYS A 65 -13.049 1.946 -1.984 1.00 0.00 N ATOM 905 CA CYS A 65 -12.193 2.694 -2.852 1.00 0.00 C ATOM 906 C CYS A 65 -13.085 3.722 -3.471 1.00 0.00 C ATOM 907 O CYS A 65 -14.292 3.501 -3.575 1.00 0.00 O ATOM 908 CB CYS A 65 -11.604 1.748 -3.931 1.00 0.00 C ATOM 909 SG CYS A 65 -10.456 2.509 -5.115 1.00 0.00 S ATOM 0 H CYS A 65 -13.790 1.465 -2.494 1.00 0.00 H new ATOM 0 HA CYS A 65 -11.352 3.154 -2.333 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -11.087 0.932 -3.427 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.430 1.306 -4.489 1.00 0.00 H new ATOM 914 N HIS A 66 -12.501 4.869 -3.866 1.00 0.00 N ATOM 915 CA HIS A 66 -13.194 5.922 -4.557 1.00 0.00 C ATOM 916 C HIS A 66 -12.550 6.019 -5.908 1.00 0.00 C ATOM 917 O HIS A 66 -12.044 5.042 -6.457 1.00 0.00 O ATOM 918 CB HIS A 66 -13.180 7.287 -3.813 1.00 0.00 C ATOM 919 CG HIS A 66 -11.824 7.861 -3.481 1.00 0.00 C ATOM 920 ND1 HIS A 66 -11.119 7.517 -2.360 1.00 0.00 N ATOM 921 CD2 HIS A 66 -11.084 8.779 -4.151 1.00 0.00 C ATOM 922 CE1 HIS A 66 -9.982 8.198 -2.357 1.00 0.00 C ATOM 923 NE2 HIS A 66 -9.936 8.970 -3.433 1.00 0.00 N ATOM 0 H HIS A 66 -11.515 5.073 -3.701 1.00 0.00 H new ATOM 0 HA HIS A 66 -14.255 5.680 -4.624 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -13.717 8.013 -4.423 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -13.739 7.175 -2.884 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -11.351 9.267 -5.077 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -9.216 8.134 -1.599 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -9.174 9.600 -3.683 1.00 0.00 H new ATOM 932 N SER A 67 -12.582 7.210 -6.514 1.00 0.00 N ATOM 933 CA SER A 67 -11.972 7.540 -7.758 1.00 0.00 C ATOM 934 C SER A 67 -12.234 9.047 -7.661 1.00 0.00 C ATOM 935 O SER A 67 -12.910 9.443 -6.696 1.00 0.00 O ATOM 936 CB SER A 67 -12.682 6.932 -8.988 1.00 0.00 C ATOM 937 OG SER A 67 -12.414 5.535 -9.042 1.00 0.00 O ATOM 0 H SER A 67 -13.072 8.004 -6.103 1.00 0.00 H new ATOM 0 HA SER A 67 -10.947 7.194 -7.894 1.00 0.00 H new ATOM 0 HB2 SER A 67 -13.756 7.106 -8.925 1.00 0.00 H new ATOM 0 HB3 SER A 67 -12.333 7.417 -9.900 1.00 0.00 H new ATOM 0 HG SER A 67 -11.977 5.253 -8.211 1.00 0.00 H new HETATM 943 N NH2 A 68 -11.715 9.855 -8.616 1.00 0.00 N TER 946 NH2 A 68