USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 353 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 98 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 99 GLN : amide:sc= 0 X(o=0,f=-0.043) USER MOD Set 2.1: A 88 SER OG : rot -177:sc= -0.608 USER MOD Set 2.2: A 91 SER OG : rot 180:sc= -0.653 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= -0.396 USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 GLN : amide:sc= -0.0945 K(o=-0.094,f=-1.9!) USER MOD Single : A 77 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0109) USER MOD Single : A 79 TYR OH : rot 91:sc= 0.681 USER MOD Single : A 81 HIS : no HD1:sc= -0.89 X(o=-0.89,f=-1.2) USER MOD Single : A 95 GLN : amide:sc= -0.016 X(o=-0.016,f=0) USER MOD Single : A 96 HIS : no HE2:sc= -6.38! C(o=-6.4!,f=-7.9!) USER MOD Single : A 102 TYR OH : rot -106:sc= 1.4 USER MOD Single : A 106 ASN : amide:sc= -0.248 X(o=-0.25,f=-0.037) USER MOD Single : A 107 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 64 0.808 9.204 -8.569 1.00 0.00 N ATOM 2 CA GLY A 64 1.307 10.547 -8.165 1.00 0.00 C ATOM 3 C GLY A 64 2.634 10.892 -8.814 1.00 0.00 C ATOM 4 O GLY A 64 3.211 10.077 -9.532 1.00 0.00 O ATOM 0 HA2 GLY A 64 0.568 11.302 -8.433 1.00 0.00 H new ATOM 0 HA3 GLY A 64 1.417 10.579 -7.081 1.00 0.00 H new ATOM 10 N SER A 65 3.116 12.105 -8.562 1.00 0.00 N ATOM 11 CA SER A 65 4.382 12.559 -9.128 1.00 0.00 C ATOM 12 C SER A 65 5.400 12.846 -8.027 1.00 0.00 C ATOM 13 O SER A 65 5.582 13.993 -7.623 1.00 0.00 O ATOM 14 CB SER A 65 4.165 13.813 -9.976 1.00 0.00 C ATOM 15 OG SER A 65 3.288 13.552 -11.058 1.00 0.00 O ATOM 0 H SER A 65 2.649 12.791 -7.969 1.00 0.00 H new ATOM 0 HA SER A 65 4.773 11.763 -9.761 1.00 0.00 H new ATOM 0 HB2 SER A 65 3.754 14.609 -9.355 1.00 0.00 H new ATOM 0 HB3 SER A 65 5.122 14.168 -10.357 1.00 0.00 H new ATOM 0 HG SER A 65 3.164 14.370 -11.584 1.00 0.00 H new ATOM 21 N PRO A 66 6.078 11.799 -7.523 1.00 0.00 N ATOM 22 CA PRO A 66 7.077 11.946 -6.464 1.00 0.00 C ATOM 23 C PRO A 66 8.389 12.534 -6.978 1.00 0.00 C ATOM 24 O PRO A 66 8.936 13.463 -6.383 1.00 0.00 O ATOM 25 CB PRO A 66 7.284 10.513 -5.977 1.00 0.00 C ATOM 26 CG PRO A 66 6.979 9.662 -7.161 1.00 0.00 C ATOM 27 CD PRO A 66 5.920 10.394 -7.946 1.00 0.00 C ATOM 0 HA PRO A 66 6.749 12.633 -5.684 1.00 0.00 H new ATOM 0 HB2 PRO A 66 8.305 10.357 -5.630 1.00 0.00 H new ATOM 0 HB3 PRO A 66 6.624 10.280 -5.141 1.00 0.00 H new ATOM 0 HG2 PRO A 66 7.872 9.503 -7.766 1.00 0.00 H new ATOM 0 HG3 PRO A 66 6.624 8.679 -6.852 1.00 0.00 H new ATOM 0 HD2 PRO A 66 6.068 10.280 -9.020 1.00 0.00 H new ATOM 0 HD3 PRO A 66 4.922 10.018 -7.720 1.00 0.00 H new ATOM 35 N TRP A 67 8.887 11.995 -8.087 1.00 0.00 N ATOM 36 CA TRP A 67 10.132 12.477 -8.676 1.00 0.00 C ATOM 37 C TRP A 67 9.976 12.710 -10.176 1.00 0.00 C ATOM 38 O TRP A 67 10.376 13.752 -10.697 1.00 0.00 O ATOM 39 CB TRP A 67 11.269 11.486 -8.424 1.00 0.00 C ATOM 40 CG TRP A 67 11.484 11.177 -6.976 1.00 0.00 C ATOM 41 CD1 TRP A 67 12.235 11.887 -6.083 1.00 0.00 C ATOM 42 CD2 TRP A 67 10.942 10.070 -6.256 1.00 0.00 C ATOM 43 NE1 TRP A 67 12.191 11.283 -4.848 1.00 0.00 N ATOM 44 CE2 TRP A 67 11.402 10.165 -4.930 1.00 0.00 C ATOM 45 CE3 TRP A 67 10.110 9.009 -6.607 1.00 0.00 C ATOM 46 CZ2 TRP A 67 11.056 9.233 -3.954 1.00 0.00 C ATOM 47 CZ3 TRP A 67 9.766 8.083 -5.640 1.00 0.00 C ATOM 48 CH2 TRP A 67 10.239 8.201 -4.327 1.00 0.00 C ATOM 0 H TRP A 67 8.449 11.226 -8.595 1.00 0.00 H new ATOM 0 HA TRP A 67 10.376 13.426 -8.199 1.00 0.00 H new ATOM 0 HB2 TRP A 67 11.057 10.559 -8.957 1.00 0.00 H new ATOM 0 HB3 TRP A 67 12.191 11.890 -8.842 1.00 0.00 H new ATOM 0 HD1 TRP A 67 12.782 12.789 -6.313 1.00 0.00 H new ATOM 0 HE1 TRP A 67 12.667 11.613 -4.009 1.00 0.00 H new ATOM 0 HE3 TRP A 67 9.740 8.912 -7.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 11.419 9.322 -2.941 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 9.123 7.256 -5.901 1.00 0.00 H new ATOM 0 HH2 TRP A 67 9.953 7.462 -3.594 1.00 0.00 H new ATOM 59 N SER A 68 9.397 11.731 -10.865 1.00 0.00 N ATOM 60 CA SER A 68 9.192 11.826 -12.308 1.00 0.00 C ATOM 61 C SER A 68 8.427 13.094 -12.674 1.00 0.00 C ATOM 62 O SER A 68 7.817 13.734 -11.818 1.00 0.00 O ATOM 63 CB SER A 68 8.439 10.597 -12.818 1.00 0.00 C ATOM 64 OG SER A 68 8.760 10.327 -14.172 1.00 0.00 O ATOM 0 H SER A 68 9.061 10.863 -10.448 1.00 0.00 H new ATOM 0 HA SER A 68 10.172 11.869 -12.784 1.00 0.00 H new ATOM 0 HB2 SER A 68 8.689 9.733 -12.203 1.00 0.00 H new ATOM 0 HB3 SER A 68 7.365 10.758 -12.721 1.00 0.00 H new ATOM 0 HG SER A 68 8.267 9.536 -14.474 1.00 0.00 H new ATOM 70 N LEU A 69 8.469 13.452 -13.954 1.00 0.00 N ATOM 71 CA LEU A 69 7.783 14.644 -14.439 1.00 0.00 C ATOM 72 C LEU A 69 6.362 14.312 -14.888 1.00 0.00 C ATOM 73 O LEU A 69 5.394 14.901 -14.405 1.00 0.00 O ATOM 74 CB LEU A 69 8.565 15.272 -15.595 1.00 0.00 C ATOM 75 CG LEU A 69 8.767 16.784 -15.494 1.00 0.00 C ATOM 76 CD1 LEU A 69 7.428 17.502 -15.490 1.00 0.00 C ATOM 77 CD2 LEU A 69 9.567 17.131 -14.247 1.00 0.00 C ATOM 0 H LEU A 69 8.971 12.933 -14.674 1.00 0.00 H new ATOM 0 HA LEU A 69 7.725 15.359 -13.618 1.00 0.00 H new ATOM 0 HB2 LEU A 69 9.543 14.793 -15.655 1.00 0.00 H new ATOM 0 HB3 LEU A 69 8.045 15.052 -16.527 1.00 0.00 H new ATOM 0 HG LEU A 69 9.330 17.117 -16.366 1.00 0.00 H new ATOM 0 HD11 LEU A 69 7.592 18.577 -15.418 1.00 0.00 H new ATOM 0 HD12 LEU A 69 6.892 17.278 -16.412 1.00 0.00 H new ATOM 0 HD13 LEU A 69 6.838 17.167 -14.637 1.00 0.00 H new ATOM 0 HD21 LEU A 69 9.702 18.211 -14.190 1.00 0.00 H new ATOM 0 HD22 LEU A 69 9.031 16.785 -13.363 1.00 0.00 H new ATOM 0 HD23 LEU A 69 10.542 16.646 -14.293 1.00 0.00 H new ATOM 89 N SER A 70 6.245 13.368 -15.816 1.00 0.00 N ATOM 90 CA SER A 70 4.943 12.960 -16.330 1.00 0.00 C ATOM 91 C SER A 70 4.996 11.539 -16.883 1.00 0.00 C ATOM 92 O SER A 70 6.071 11.018 -17.183 1.00 0.00 O ATOM 93 CB SER A 70 4.478 13.926 -17.422 1.00 0.00 C ATOM 94 OG SER A 70 5.123 15.182 -17.298 1.00 0.00 O ATOM 0 H SER A 70 7.036 12.872 -16.227 1.00 0.00 H new ATOM 0 HA SER A 70 4.231 12.983 -15.505 1.00 0.00 H new ATOM 0 HB2 SER A 70 4.689 13.500 -18.403 1.00 0.00 H new ATOM 0 HB3 SER A 70 3.398 14.060 -17.358 1.00 0.00 H new ATOM 0 HG SER A 70 4.811 15.782 -18.008 1.00 0.00 H new ATOM 100 N CYS A 71 3.828 10.916 -17.016 1.00 0.00 N ATOM 101 CA CYS A 71 3.742 9.555 -17.531 1.00 0.00 C ATOM 102 C CYS A 71 2.439 9.344 -18.297 1.00 0.00 C ATOM 103 O CYS A 71 1.654 10.275 -18.474 1.00 0.00 O ATOM 104 CB CYS A 71 3.843 8.546 -16.387 1.00 0.00 C ATOM 105 SG CYS A 71 5.548 8.033 -15.997 1.00 0.00 S ATOM 0 H CYS A 71 2.929 11.333 -16.774 1.00 0.00 H new ATOM 0 HA CYS A 71 4.575 9.400 -18.217 1.00 0.00 H new ATOM 0 HB2 CYS A 71 3.392 8.979 -15.494 1.00 0.00 H new ATOM 0 HB3 CYS A 71 3.259 7.662 -16.643 1.00 0.00 H new ATOM 110 N ARG A 72 2.217 8.114 -18.750 1.00 0.00 N ATOM 111 CA ARG A 72 1.009 7.781 -19.496 1.00 0.00 C ATOM 112 C ARG A 72 -0.240 8.058 -18.666 1.00 0.00 C ATOM 113 O ARG A 72 -0.177 8.140 -17.439 1.00 0.00 O ATOM 114 CB ARG A 72 1.039 6.312 -19.923 1.00 0.00 C ATOM 115 CG ARG A 72 2.109 6.000 -20.958 1.00 0.00 C ATOM 116 CD ARG A 72 1.499 5.593 -22.289 1.00 0.00 C ATOM 117 NE ARG A 72 2.439 4.838 -23.114 1.00 0.00 N ATOM 118 CZ ARG A 72 2.077 4.074 -24.142 1.00 0.00 C ATOM 119 NH1 ARG A 72 0.797 3.958 -24.472 1.00 0.00 N ATOM 120 NH2 ARG A 72 2.997 3.422 -24.839 1.00 0.00 N ATOM 0 H ARG A 72 2.858 7.332 -18.613 1.00 0.00 H new ATOM 0 HA ARG A 72 0.976 8.411 -20.385 1.00 0.00 H new ATOM 0 HB2 ARG A 72 1.204 5.690 -19.043 1.00 0.00 H new ATOM 0 HB3 ARG A 72 0.064 6.040 -20.327 1.00 0.00 H new ATOM 0 HG2 ARG A 72 2.744 6.874 -21.100 1.00 0.00 H new ATOM 0 HG3 ARG A 72 2.749 5.198 -20.590 1.00 0.00 H new ATOM 0 HD2 ARG A 72 0.608 4.990 -22.110 1.00 0.00 H new ATOM 0 HD3 ARG A 72 1.178 6.484 -22.828 1.00 0.00 H new ATOM 0 HE ARG A 72 3.432 4.900 -22.889 1.00 0.00 H new ATOM 0 HH11 ARG A 72 0.085 4.456 -23.937 1.00 0.00 H new ATOM 0 HH12 ARG A 72 0.525 3.371 -25.261 1.00 0.00 H new ATOM 0 HH21 ARG A 72 3.982 3.506 -24.587 1.00 0.00 H new ATOM 0 HH22 ARG A 72 2.720 2.836 -25.627 1.00 0.00 H new ATOM 134 N LYS A 73 -1.374 8.204 -19.343 1.00 0.00 N ATOM 135 CA LYS A 73 -2.639 8.475 -18.670 1.00 0.00 C ATOM 136 C LYS A 73 -3.330 7.183 -18.234 1.00 0.00 C ATOM 137 O LYS A 73 -4.339 7.218 -17.530 1.00 0.00 O ATOM 138 CB LYS A 73 -3.565 9.273 -19.590 1.00 0.00 C ATOM 139 CG LYS A 73 -4.451 10.263 -18.851 1.00 0.00 C ATOM 140 CD LYS A 73 -4.514 11.601 -19.571 1.00 0.00 C ATOM 141 CE LYS A 73 -5.815 12.331 -19.281 1.00 0.00 C ATOM 142 NZ LYS A 73 -6.801 12.169 -20.385 1.00 0.00 N ATOM 0 H LYS A 73 -1.443 8.139 -20.359 1.00 0.00 H new ATOM 0 HA LYS A 73 -2.421 9.060 -17.777 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -2.961 9.813 -20.320 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -4.195 8.580 -20.147 1.00 0.00 H new ATOM 0 HG2 LYS A 73 -5.456 9.852 -18.756 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -4.070 10.410 -17.841 1.00 0.00 H new ATOM 0 HD2 LYS A 73 -3.672 12.221 -19.263 1.00 0.00 H new ATOM 0 HD3 LYS A 73 -4.417 11.442 -20.645 1.00 0.00 H new ATOM 0 HE2 LYS A 73 -6.244 11.953 -18.353 1.00 0.00 H new ATOM 0 HE3 LYS A 73 -5.611 13.391 -19.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 -7.674 12.682 -20.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 -6.402 12.552 -21.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 -7.016 11.160 -20.513 1.00 0.00 H new ATOM 156 N GLU A 74 -2.786 6.042 -18.655 1.00 0.00 N ATOM 157 CA GLU A 74 -3.358 4.747 -18.304 1.00 0.00 C ATOM 158 C GLU A 74 -3.475 4.591 -16.789 1.00 0.00 C ATOM 159 O GLU A 74 -2.488 4.710 -16.064 1.00 0.00 O ATOM 160 CB GLU A 74 -2.503 3.617 -18.884 1.00 0.00 C ATOM 161 CG GLU A 74 -3.194 2.840 -19.994 1.00 0.00 C ATOM 162 CD GLU A 74 -3.645 1.462 -19.548 1.00 0.00 C ATOM 163 OE1 GLU A 74 -4.773 1.347 -19.025 1.00 0.00 O ATOM 164 OE2 GLU A 74 -2.868 0.499 -19.722 1.00 0.00 O ATOM 0 H GLU A 74 -1.951 5.990 -19.239 1.00 0.00 H new ATOM 0 HA GLU A 74 -4.360 4.692 -18.731 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -1.574 4.037 -19.270 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -2.234 2.928 -18.083 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -4.058 3.405 -20.345 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -2.514 2.740 -20.840 1.00 0.00 H new ATOM 171 N GLN A 75 -4.690 4.323 -16.322 1.00 0.00 N ATOM 172 CA GLN A 75 -4.939 4.150 -14.895 1.00 0.00 C ATOM 173 C GLN A 75 -4.421 2.800 -14.399 1.00 0.00 C ATOM 174 O GLN A 75 -4.385 2.546 -13.195 1.00 0.00 O ATOM 175 CB GLN A 75 -6.435 4.271 -14.599 1.00 0.00 C ATOM 176 CG GLN A 75 -6.742 4.632 -13.154 1.00 0.00 C ATOM 177 CD GLN A 75 -8.102 5.279 -12.991 1.00 0.00 C ATOM 178 OE1 GLN A 75 -8.660 5.830 -13.940 1.00 0.00 O ATOM 179 NE2 GLN A 75 -8.645 5.218 -11.781 1.00 0.00 N ATOM 0 H GLN A 75 -5.517 4.221 -16.910 1.00 0.00 H new ATOM 0 HA GLN A 75 -4.401 4.937 -14.367 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -6.866 5.028 -15.254 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -6.922 3.326 -14.840 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -6.696 3.732 -12.541 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -5.974 5.310 -12.782 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -8.148 4.751 -11.022 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -9.559 5.638 -11.610 1.00 0.00 H new ATOM 188 N GLY A 76 -4.021 1.937 -15.330 1.00 0.00 N ATOM 189 CA GLY A 76 -3.512 0.630 -14.956 1.00 0.00 C ATOM 190 C GLY A 76 -2.016 0.634 -14.697 1.00 0.00 C ATOM 191 O GLY A 76 -1.399 -0.426 -14.588 1.00 0.00 O ATOM 0 H GLY A 76 -4.040 2.120 -16.333 1.00 0.00 H new ATOM 0 HA2 GLY A 76 -4.030 0.286 -14.061 1.00 0.00 H new ATOM 0 HA3 GLY A 76 -3.737 -0.083 -15.749 1.00 0.00 H new ATOM 195 N LYS A 77 -1.430 1.823 -14.599 1.00 0.00 N ATOM 196 CA LYS A 77 0.001 1.950 -14.351 1.00 0.00 C ATOM 197 C LYS A 77 0.266 2.481 -12.947 1.00 0.00 C ATOM 198 O LYS A 77 -0.501 3.288 -12.421 1.00 0.00 O ATOM 199 CB LYS A 77 0.639 2.876 -15.389 1.00 0.00 C ATOM 200 CG LYS A 77 1.039 2.164 -16.672 1.00 0.00 C ATOM 201 CD LYS A 77 0.894 3.074 -17.882 1.00 0.00 C ATOM 202 CE LYS A 77 1.573 2.485 -19.108 1.00 0.00 C ATOM 203 NZ LYS A 77 0.712 2.579 -20.319 1.00 0.00 N ATOM 0 H LYS A 77 -1.924 2.711 -14.687 1.00 0.00 H new ATOM 0 HA LYS A 77 0.448 0.959 -14.434 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -0.061 3.676 -15.630 1.00 0.00 H new ATOM 0 HB3 LYS A 77 1.521 3.345 -14.953 1.00 0.00 H new ATOM 0 HG2 LYS A 77 2.071 1.823 -16.594 1.00 0.00 H new ATOM 0 HG3 LYS A 77 0.419 1.277 -16.806 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -0.163 3.235 -18.093 1.00 0.00 H new ATOM 0 HD3 LYS A 77 1.327 4.049 -17.659 1.00 0.00 H new ATOM 0 HE2 LYS A 77 2.512 3.008 -19.289 1.00 0.00 H new ATOM 0 HE3 LYS A 77 1.821 1.440 -18.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 1.231 2.213 -21.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -0.151 2.017 -20.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 0.454 3.573 -20.486 1.00 0.00 H new ATOM 217 N PHE A 78 1.357 2.021 -12.342 1.00 0.00 N ATOM 218 CA PHE A 78 1.724 2.448 -10.997 1.00 0.00 C ATOM 219 C PHE A 78 3.125 3.052 -10.982 1.00 0.00 C ATOM 220 O PHE A 78 3.814 3.072 -12.002 1.00 0.00 O ATOM 221 CB PHE A 78 1.652 1.263 -10.026 1.00 0.00 C ATOM 222 CG PHE A 78 2.770 0.272 -10.193 1.00 0.00 C ATOM 223 CD1 PHE A 78 2.838 -0.537 -11.316 1.00 0.00 C ATOM 224 CD2 PHE A 78 3.756 0.152 -9.226 1.00 0.00 C ATOM 225 CE1 PHE A 78 3.866 -1.446 -11.471 1.00 0.00 C ATOM 226 CE2 PHE A 78 4.786 -0.757 -9.375 1.00 0.00 C ATOM 227 CZ PHE A 78 4.841 -1.557 -10.500 1.00 0.00 C ATOM 0 H PHE A 78 2.002 1.352 -12.763 1.00 0.00 H new ATOM 0 HA PHE A 78 1.016 3.213 -10.678 1.00 0.00 H new ATOM 0 HB2 PHE A 78 1.665 1.642 -9.004 1.00 0.00 H new ATOM 0 HB3 PHE A 78 0.700 0.750 -10.164 1.00 0.00 H new ATOM 0 HD1 PHE A 78 2.078 -0.456 -12.079 1.00 0.00 H new ATOM 0 HD2 PHE A 78 3.719 0.776 -8.346 1.00 0.00 H new ATOM 0 HE1 PHE A 78 3.907 -2.070 -12.352 1.00 0.00 H new ATOM 0 HE2 PHE A 78 5.547 -0.842 -8.613 1.00 0.00 H new ATOM 0 HZ PHE A 78 5.645 -2.268 -10.620 1.00 0.00 H new ATOM 237 N TYR A 79 3.543 3.537 -9.818 1.00 0.00 N ATOM 238 CA TYR A 79 4.865 4.134 -9.672 1.00 0.00 C ATOM 239 C TYR A 79 5.714 3.332 -8.694 1.00 0.00 C ATOM 240 O TYR A 79 5.463 3.335 -7.490 1.00 0.00 O ATOM 241 CB TYR A 79 4.752 5.583 -9.194 1.00 0.00 C ATOM 242 CG TYR A 79 6.027 6.378 -9.372 1.00 0.00 C ATOM 243 CD1 TYR A 79 7.188 6.027 -8.693 1.00 0.00 C ATOM 244 CD2 TYR A 79 6.071 7.477 -10.221 1.00 0.00 C ATOM 245 CE1 TYR A 79 8.356 6.747 -8.856 1.00 0.00 C ATOM 246 CE2 TYR A 79 7.235 8.202 -10.389 1.00 0.00 C ATOM 247 CZ TYR A 79 8.374 7.834 -9.705 1.00 0.00 C ATOM 248 OH TYR A 79 9.534 8.553 -9.871 1.00 0.00 O ATOM 0 H TYR A 79 2.986 3.528 -8.963 1.00 0.00 H new ATOM 0 HA TYR A 79 5.349 4.121 -10.649 1.00 0.00 H new ATOM 0 HB2 TYR A 79 3.947 6.075 -9.739 1.00 0.00 H new ATOM 0 HB3 TYR A 79 4.473 5.589 -8.140 1.00 0.00 H new ATOM 0 HD1 TYR A 79 7.177 5.177 -8.027 1.00 0.00 H new ATOM 0 HD2 TYR A 79 5.181 7.769 -10.758 1.00 0.00 H new ATOM 0 HE1 TYR A 79 9.250 6.460 -8.322 1.00 0.00 H new ATOM 0 HE2 TYR A 79 7.253 9.053 -11.053 1.00 0.00 H new ATOM 0 HH TYR A 79 10.041 8.186 -10.625 1.00 0.00 H new ATOM 258 N ASP A 80 6.724 2.647 -9.220 1.00 0.00 N ATOM 259 CA ASP A 80 7.614 1.842 -8.391 1.00 0.00 C ATOM 260 C ASP A 80 8.806 2.669 -7.918 1.00 0.00 C ATOM 261 O ASP A 80 9.637 3.096 -8.721 1.00 0.00 O ATOM 262 CB ASP A 80 8.090 0.610 -9.163 1.00 0.00 C ATOM 263 CG ASP A 80 8.609 -0.481 -8.249 1.00 0.00 C ATOM 264 OD1 ASP A 80 8.301 -0.439 -7.039 1.00 0.00 O ATOM 265 OD2 ASP A 80 9.324 -1.378 -8.742 1.00 0.00 O ATOM 0 H ASP A 80 6.947 2.633 -10.215 1.00 0.00 H new ATOM 0 HA ASP A 80 7.059 1.510 -7.513 1.00 0.00 H new ATOM 0 HB2 ASP A 80 7.266 0.218 -9.760 1.00 0.00 H new ATOM 0 HB3 ASP A 80 8.877 0.902 -9.858 1.00 0.00 H new ATOM 270 N HIS A 81 8.875 2.900 -6.610 1.00 0.00 N ATOM 271 CA HIS A 81 9.956 3.688 -6.019 1.00 0.00 C ATOM 272 C HIS A 81 11.328 3.128 -6.385 1.00 0.00 C ATOM 273 O HIS A 81 12.216 3.871 -6.806 1.00 0.00 O ATOM 274 CB HIS A 81 9.803 3.736 -4.497 1.00 0.00 C ATOM 275 CG HIS A 81 9.908 2.394 -3.841 1.00 0.00 C ATOM 276 ND1 HIS A 81 11.050 1.955 -3.203 1.00 0.00 N ATOM 277 CD2 HIS A 81 9.006 1.391 -3.725 1.00 0.00 C ATOM 278 CE1 HIS A 81 10.846 0.741 -2.725 1.00 0.00 C ATOM 279 NE2 HIS A 81 9.614 0.377 -3.027 1.00 0.00 N ATOM 0 H HIS A 81 8.193 2.552 -5.936 1.00 0.00 H new ATOM 0 HA HIS A 81 9.887 4.698 -6.424 1.00 0.00 H new ATOM 0 HB2 HIS A 81 10.568 4.394 -4.084 1.00 0.00 H new ATOM 0 HB3 HIS A 81 8.837 4.177 -4.251 1.00 0.00 H new ATOM 0 HD2 HIS A 81 7.997 1.389 -4.110 1.00 0.00 H new ATOM 0 HE1 HIS A 81 11.565 0.147 -2.180 1.00 0.00 H new ATOM 0 HE2 HIS A 81 9.183 -0.514 -2.781 1.00 0.00 H new ATOM 288 N LEU A 82 11.501 1.821 -6.216 1.00 0.00 N ATOM 289 CA LEU A 82 12.773 1.175 -6.525 1.00 0.00 C ATOM 290 C LEU A 82 13.176 1.405 -7.980 1.00 0.00 C ATOM 291 O LEU A 82 14.345 1.267 -8.338 1.00 0.00 O ATOM 292 CB LEU A 82 12.694 -0.325 -6.237 1.00 0.00 C ATOM 293 CG LEU A 82 11.584 -1.072 -6.980 1.00 0.00 C ATOM 294 CD1 LEU A 82 12.170 -1.966 -8.063 1.00 0.00 C ATOM 295 CD2 LEU A 82 10.745 -1.890 -6.008 1.00 0.00 C ATOM 0 H LEU A 82 10.779 1.190 -5.868 1.00 0.00 H new ATOM 0 HA LEU A 82 13.534 1.623 -5.886 1.00 0.00 H new ATOM 0 HB2 LEU A 82 13.651 -0.779 -6.494 1.00 0.00 H new ATOM 0 HB3 LEU A 82 12.551 -0.466 -5.166 1.00 0.00 H new ATOM 0 HG LEU A 82 10.937 -0.336 -7.457 1.00 0.00 H new ATOM 0 HD11 LEU A 82 11.364 -2.488 -8.579 1.00 0.00 H new ATOM 0 HD12 LEU A 82 12.724 -1.357 -8.777 1.00 0.00 H new ATOM 0 HD13 LEU A 82 12.842 -2.694 -7.609 1.00 0.00 H new ATOM 0 HD21 LEU A 82 9.961 -2.414 -6.555 1.00 0.00 H new ATOM 0 HD22 LEU A 82 11.380 -2.616 -5.501 1.00 0.00 H new ATOM 0 HD23 LEU A 82 10.292 -1.227 -5.271 1.00 0.00 H new ATOM 307 N LEU A 83 12.204 1.756 -8.817 1.00 0.00 N ATOM 308 CA LEU A 83 12.468 2.003 -10.231 1.00 0.00 C ATOM 309 C LEU A 83 12.458 3.497 -10.538 1.00 0.00 C ATOM 310 O LEU A 83 13.049 3.941 -11.522 1.00 0.00 O ATOM 311 CB LEU A 83 11.423 1.296 -11.093 1.00 0.00 C ATOM 312 CG LEU A 83 11.501 -0.232 -11.081 1.00 0.00 C ATOM 313 CD1 LEU A 83 10.504 -0.824 -12.064 1.00 0.00 C ATOM 314 CD2 LEU A 83 12.913 -0.697 -11.406 1.00 0.00 C ATOM 0 H LEU A 83 11.229 1.876 -8.542 1.00 0.00 H new ATOM 0 HA LEU A 83 13.457 1.608 -10.462 1.00 0.00 H new ATOM 0 HB2 LEU A 83 10.431 1.597 -10.755 1.00 0.00 H new ATOM 0 HB3 LEU A 83 11.528 1.642 -12.121 1.00 0.00 H new ATOM 0 HG LEU A 83 11.246 -0.582 -10.081 1.00 0.00 H new ATOM 0 HD11 LEU A 83 10.573 -1.912 -12.042 1.00 0.00 H new ATOM 0 HD12 LEU A 83 9.495 -0.519 -11.787 1.00 0.00 H new ATOM 0 HD13 LEU A 83 10.728 -0.466 -13.069 1.00 0.00 H new ATOM 0 HD21 LEU A 83 12.949 -1.786 -11.393 1.00 0.00 H new ATOM 0 HD22 LEU A 83 13.196 -0.336 -12.395 1.00 0.00 H new ATOM 0 HD23 LEU A 83 13.606 -0.302 -10.663 1.00 0.00 H new ATOM 326 N ARG A 84 11.774 4.265 -9.695 1.00 0.00 N ATOM 327 CA ARG A 84 11.677 5.709 -9.880 1.00 0.00 C ATOM 328 C ARG A 84 10.949 6.043 -11.180 1.00 0.00 C ATOM 329 O ARG A 84 11.044 7.162 -11.685 1.00 0.00 O ATOM 330 CB ARG A 84 13.070 6.346 -9.881 1.00 0.00 C ATOM 331 CG ARG A 84 13.626 6.593 -8.487 1.00 0.00 C ATOM 332 CD ARG A 84 14.849 5.732 -8.211 1.00 0.00 C ATOM 333 NE ARG A 84 16.089 6.406 -8.589 1.00 0.00 N ATOM 334 CZ ARG A 84 17.275 5.805 -8.636 1.00 0.00 C ATOM 335 NH1 ARG A 84 17.388 4.518 -8.327 1.00 0.00 N ATOM 336 NH2 ARG A 84 18.352 6.491 -8.990 1.00 0.00 N ATOM 0 H ARG A 84 11.279 3.911 -8.877 1.00 0.00 H new ATOM 0 HA ARG A 84 11.104 6.117 -9.047 1.00 0.00 H new ATOM 0 HB2 ARG A 84 13.756 5.699 -10.428 1.00 0.00 H new ATOM 0 HB3 ARG A 84 13.027 7.293 -10.419 1.00 0.00 H new ATOM 0 HG2 ARG A 84 13.890 7.645 -8.381 1.00 0.00 H new ATOM 0 HG3 ARG A 84 12.856 6.381 -7.745 1.00 0.00 H new ATOM 0 HD2 ARG A 84 14.882 5.479 -7.151 1.00 0.00 H new ATOM 0 HD3 ARG A 84 14.764 4.794 -8.760 1.00 0.00 H new ATOM 0 HE ARG A 84 16.043 7.396 -8.831 1.00 0.00 H new ATOM 0 HH11 ARG A 84 16.563 3.985 -8.052 1.00 0.00 H new ATOM 0 HH12 ARG A 84 18.300 4.063 -8.365 1.00 0.00 H new ATOM 0 HH21 ARG A 84 18.272 7.480 -9.226 1.00 0.00 H new ATOM 0 HH22 ARG A 84 19.261 6.030 -9.026 1.00 0.00 H new ATOM 350 N ASP A 85 10.220 5.068 -11.718 1.00 0.00 N ATOM 351 CA ASP A 85 9.475 5.263 -12.955 1.00 0.00 C ATOM 352 C ASP A 85 8.046 4.752 -12.811 1.00 0.00 C ATOM 353 O ASP A 85 7.657 4.262 -11.750 1.00 0.00 O ATOM 354 CB ASP A 85 10.169 4.543 -14.113 1.00 0.00 C ATOM 355 CG ASP A 85 11.619 4.960 -14.268 1.00 0.00 C ATOM 356 OD1 ASP A 85 11.894 6.177 -14.223 1.00 0.00 O ATOM 357 OD2 ASP A 85 12.478 4.069 -14.433 1.00 0.00 O ATOM 0 H ASP A 85 10.131 4.135 -11.315 1.00 0.00 H new ATOM 0 HA ASP A 85 9.444 6.332 -13.167 1.00 0.00 H new ATOM 0 HB2 ASP A 85 10.119 3.466 -13.950 1.00 0.00 H new ATOM 0 HB3 ASP A 85 9.633 4.750 -15.039 1.00 0.00 H new ATOM 362 N CYS A 86 7.271 4.864 -13.883 1.00 0.00 N ATOM 363 CA CYS A 86 5.888 4.407 -13.873 1.00 0.00 C ATOM 364 C CYS A 86 5.757 3.087 -14.622 1.00 0.00 C ATOM 365 O CYS A 86 5.846 3.043 -15.848 1.00 0.00 O ATOM 366 CB CYS A 86 4.972 5.459 -14.497 1.00 0.00 C ATOM 367 SG CYS A 86 5.491 6.009 -16.155 1.00 0.00 S ATOM 0 H CYS A 86 7.577 5.267 -14.769 1.00 0.00 H new ATOM 0 HA CYS A 86 5.586 4.252 -12.837 1.00 0.00 H new ATOM 0 HB2 CYS A 86 3.962 5.054 -14.560 1.00 0.00 H new ATOM 0 HB3 CYS A 86 4.928 6.325 -13.836 1.00 0.00 H new ATOM 372 N ILE A 87 5.556 2.011 -13.872 1.00 0.00 N ATOM 373 CA ILE A 87 5.424 0.683 -14.457 1.00 0.00 C ATOM 374 C ILE A 87 3.963 0.250 -14.528 1.00 0.00 C ATOM 375 O ILE A 87 3.132 0.696 -13.738 1.00 0.00 O ATOM 376 CB ILE A 87 6.219 -0.360 -13.649 1.00 0.00 C ATOM 377 CG1 ILE A 87 7.638 0.140 -13.383 1.00 0.00 C ATOM 378 CG2 ILE A 87 6.255 -1.689 -14.385 1.00 0.00 C ATOM 379 CD1 ILE A 87 7.724 1.163 -12.270 1.00 0.00 C ATOM 0 H ILE A 87 5.481 2.032 -12.855 1.00 0.00 H new ATOM 0 HA ILE A 87 5.828 0.740 -15.468 1.00 0.00 H new ATOM 0 HB ILE A 87 5.719 -0.509 -12.692 1.00 0.00 H new ATOM 0 HG12 ILE A 87 8.272 -0.710 -13.133 1.00 0.00 H new ATOM 0 HG13 ILE A 87 8.037 0.577 -14.298 1.00 0.00 H new ATOM 0 HG21 ILE A 87 6.821 -2.414 -13.800 1.00 0.00 H new ATOM 0 HG22 ILE A 87 5.238 -2.053 -14.528 1.00 0.00 H new ATOM 0 HG23 ILE A 87 6.732 -1.555 -15.356 1.00 0.00 H new ATOM 0 HD11 ILE A 87 8.761 1.471 -12.139 1.00 0.00 H new ATOM 0 HD12 ILE A 87 7.117 2.031 -12.526 1.00 0.00 H new ATOM 0 HD13 ILE A 87 7.356 0.724 -11.343 1.00 0.00 H new ATOM 391 N SER A 88 3.659 -0.625 -15.481 1.00 0.00 N ATOM 392 CA SER A 88 2.302 -1.127 -15.660 1.00 0.00 C ATOM 393 C SER A 88 2.105 -2.428 -14.888 1.00 0.00 C ATOM 394 O SER A 88 3.066 -3.020 -14.401 1.00 0.00 O ATOM 395 CB SER A 88 2.008 -1.352 -17.145 1.00 0.00 C ATOM 396 OG SER A 88 2.737 -0.443 -17.952 1.00 0.00 O ATOM 0 H SER A 88 4.337 -1.002 -16.143 1.00 0.00 H new ATOM 0 HA SER A 88 1.608 -0.381 -15.271 1.00 0.00 H new ATOM 0 HB2 SER A 88 2.266 -2.375 -17.419 1.00 0.00 H new ATOM 0 HB3 SER A 88 0.941 -1.232 -17.330 1.00 0.00 H new ATOM 0 HG SER A 88 2.497 -0.576 -18.893 1.00 0.00 H new ATOM 402 N CYS A 89 0.855 -2.867 -14.776 1.00 0.00 N ATOM 403 CA CYS A 89 0.541 -4.098 -14.060 1.00 0.00 C ATOM 404 C CYS A 89 0.121 -5.203 -15.026 1.00 0.00 C ATOM 405 O CYS A 89 0.328 -6.387 -14.758 1.00 0.00 O ATOM 406 CB CYS A 89 -0.572 -3.855 -13.038 1.00 0.00 C ATOM 407 SG CYS A 89 -0.041 -2.963 -11.537 1.00 0.00 S ATOM 0 H CYS A 89 0.045 -2.390 -15.171 1.00 0.00 H new ATOM 0 HA CYS A 89 1.443 -4.418 -13.538 1.00 0.00 H new ATOM 0 HB2 CYS A 89 -1.371 -3.290 -13.518 1.00 0.00 H new ATOM 0 HB3 CYS A 89 -0.994 -4.816 -12.744 1.00 0.00 H new ATOM 412 N ALA A 90 -0.473 -4.811 -16.149 1.00 0.00 N ATOM 413 CA ALA A 90 -0.925 -5.770 -17.150 1.00 0.00 C ATOM 414 C ALA A 90 0.217 -6.209 -18.066 1.00 0.00 C ATOM 415 O ALA A 90 0.097 -7.204 -18.782 1.00 0.00 O ATOM 416 CB ALA A 90 -2.058 -5.175 -17.973 1.00 0.00 C ATOM 0 H ALA A 90 -0.652 -3.836 -16.388 1.00 0.00 H new ATOM 0 HA ALA A 90 -1.287 -6.653 -16.624 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -2.387 -5.900 -18.717 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -2.892 -4.925 -17.317 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -1.708 -4.273 -18.475 1.00 0.00 H new ATOM 422 N SER A 91 1.317 -5.464 -18.047 1.00 0.00 N ATOM 423 CA SER A 91 2.469 -5.782 -18.884 1.00 0.00 C ATOM 424 C SER A 91 3.461 -6.684 -18.154 1.00 0.00 C ATOM 425 O SER A 91 4.269 -7.365 -18.784 1.00 0.00 O ATOM 426 CB SER A 91 3.168 -4.498 -19.330 1.00 0.00 C ATOM 427 OG SER A 91 3.816 -3.864 -18.240 1.00 0.00 O ATOM 0 H SER A 91 1.436 -4.637 -17.462 1.00 0.00 H new ATOM 0 HA SER A 91 2.103 -6.320 -19.759 1.00 0.00 H new ATOM 0 HB2 SER A 91 3.897 -4.728 -20.107 1.00 0.00 H new ATOM 0 HB3 SER A 91 2.439 -3.817 -19.769 1.00 0.00 H new ATOM 0 HG SER A 91 4.257 -3.046 -18.552 1.00 0.00 H new ATOM 433 N ILE A 92 3.403 -6.683 -16.825 1.00 0.00 N ATOM 434 CA ILE A 92 4.308 -7.500 -16.024 1.00 0.00 C ATOM 435 C ILE A 92 3.570 -8.638 -15.326 1.00 0.00 C ATOM 436 O ILE A 92 4.027 -9.143 -14.301 1.00 0.00 O ATOM 437 CB ILE A 92 5.040 -6.658 -14.961 1.00 0.00 C ATOM 438 CG1 ILE A 92 4.076 -5.668 -14.307 1.00 0.00 C ATOM 439 CG2 ILE A 92 6.222 -5.926 -15.582 1.00 0.00 C ATOM 440 CD1 ILE A 92 4.706 -4.852 -13.199 1.00 0.00 C ATOM 0 H ILE A 92 2.741 -6.128 -16.282 1.00 0.00 H new ATOM 0 HA ILE A 92 5.038 -7.918 -16.718 1.00 0.00 H new ATOM 0 HB ILE A 92 5.419 -7.328 -14.190 1.00 0.00 H new ATOM 0 HG12 ILE A 92 3.689 -4.992 -15.070 1.00 0.00 H new ATOM 0 HG13 ILE A 92 3.224 -6.215 -13.904 1.00 0.00 H new ATOM 0 HG21 ILE A 92 6.727 -5.336 -14.817 1.00 0.00 H new ATOM 0 HG22 ILE A 92 6.920 -6.651 -16.001 1.00 0.00 H new ATOM 0 HG23 ILE A 92 5.866 -5.266 -16.373 1.00 0.00 H new ATOM 0 HD11 ILE A 92 3.964 -4.172 -12.781 1.00 0.00 H new ATOM 0 HD12 ILE A 92 5.068 -5.519 -12.417 1.00 0.00 H new ATOM 0 HD13 ILE A 92 5.541 -4.277 -13.600 1.00 0.00 H new ATOM 452 N CYS A 93 2.432 -9.044 -15.882 1.00 0.00 N ATOM 453 CA CYS A 93 1.653 -10.130 -15.297 1.00 0.00 C ATOM 454 C CYS A 93 2.472 -11.414 -15.236 1.00 0.00 C ATOM 455 O CYS A 93 2.874 -11.959 -16.264 1.00 0.00 O ATOM 456 CB CYS A 93 0.364 -10.360 -16.090 1.00 0.00 C ATOM 457 SG CYS A 93 -1.060 -9.405 -15.470 1.00 0.00 S ATOM 0 H CYS A 93 2.032 -8.641 -16.729 1.00 0.00 H new ATOM 0 HA CYS A 93 1.388 -9.843 -14.280 1.00 0.00 H new ATOM 0 HB2 CYS A 93 0.539 -10.098 -17.134 1.00 0.00 H new ATOM 0 HB3 CYS A 93 0.117 -11.421 -16.064 1.00 0.00 H new ATOM 462 N GLY A 94 2.720 -11.887 -14.019 1.00 0.00 N ATOM 463 CA GLY A 94 3.495 -13.101 -13.834 1.00 0.00 C ATOM 464 C GLY A 94 4.748 -12.862 -13.012 1.00 0.00 C ATOM 465 O GLY A 94 5.182 -13.734 -12.260 1.00 0.00 O ATOM 0 H GLY A 94 2.397 -11.450 -13.155 1.00 0.00 H new ATOM 0 HA2 GLY A 94 2.878 -13.853 -13.342 1.00 0.00 H new ATOM 0 HA3 GLY A 94 3.773 -13.504 -14.808 1.00 0.00 H new ATOM 469 N GLN A 95 5.326 -11.673 -13.155 1.00 0.00 N ATOM 470 CA GLN A 95 6.533 -11.310 -12.421 1.00 0.00 C ATOM 471 C GLN A 95 6.500 -9.836 -12.028 1.00 0.00 C ATOM 472 O GLN A 95 7.364 -9.054 -12.427 1.00 0.00 O ATOM 473 CB GLN A 95 7.776 -11.601 -13.265 1.00 0.00 C ATOM 474 CG GLN A 95 7.930 -13.067 -13.636 1.00 0.00 C ATOM 475 CD GLN A 95 9.358 -13.557 -13.494 1.00 0.00 C ATOM 476 OE1 GLN A 95 10.008 -13.906 -14.480 1.00 0.00 O ATOM 477 NE2 GLN A 95 9.853 -13.588 -12.263 1.00 0.00 N ATOM 0 H GLN A 95 4.976 -10.942 -13.775 1.00 0.00 H new ATOM 0 HA GLN A 95 6.575 -11.911 -11.512 1.00 0.00 H new ATOM 0 HB2 GLN A 95 7.733 -11.007 -14.178 1.00 0.00 H new ATOM 0 HB3 GLN A 95 8.661 -11.279 -12.716 1.00 0.00 H new ATOM 0 HG2 GLN A 95 7.278 -13.669 -13.002 1.00 0.00 H new ATOM 0 HG3 GLN A 95 7.600 -13.215 -14.664 1.00 0.00 H new ATOM 0 HE21 GLN A 95 9.279 -13.289 -11.475 1.00 0.00 H new ATOM 0 HE22 GLN A 95 10.808 -13.910 -12.105 1.00 0.00 H new ATOM 486 N HIS A 96 5.490 -9.463 -11.249 1.00 0.00 N ATOM 487 CA HIS A 96 5.333 -8.083 -10.805 1.00 0.00 C ATOM 488 C HIS A 96 5.227 -8.006 -9.284 1.00 0.00 C ATOM 489 O HIS A 96 4.905 -8.996 -8.627 1.00 0.00 O ATOM 490 CB HIS A 96 4.087 -7.469 -11.442 1.00 0.00 C ATOM 491 CG HIS A 96 2.861 -8.311 -11.280 1.00 0.00 C ATOM 492 ND1 HIS A 96 2.025 -8.633 -12.328 1.00 0.00 N ATOM 493 CD2 HIS A 96 2.333 -8.906 -10.184 1.00 0.00 C ATOM 494 CE1 HIS A 96 1.037 -9.388 -11.883 1.00 0.00 C ATOM 495 NE2 HIS A 96 1.201 -9.569 -10.587 1.00 0.00 N ATOM 0 H HIS A 96 4.767 -10.098 -10.912 1.00 0.00 H new ATOM 0 HA HIS A 96 6.214 -7.523 -11.117 1.00 0.00 H new ATOM 0 HB2 HIS A 96 3.907 -6.489 -11.000 1.00 0.00 H new ATOM 0 HB3 HIS A 96 4.272 -7.310 -12.504 1.00 0.00 H new ATOM 0 HD1 HIS A 96 2.150 -8.335 -13.295 1.00 0.00 H new ATOM 0 HD2 HIS A 96 2.729 -8.866 -9.180 1.00 0.00 H new ATOM 0 HE1 HIS A 96 0.231 -9.789 -12.480 1.00 0.00 H new ATOM 504 N PRO A 97 5.496 -6.825 -8.702 1.00 0.00 N ATOM 505 CA PRO A 97 5.423 -6.626 -7.251 1.00 0.00 C ATOM 506 C PRO A 97 4.036 -6.937 -6.696 1.00 0.00 C ATOM 507 O PRO A 97 3.113 -7.250 -7.447 1.00 0.00 O ATOM 508 CB PRO A 97 5.755 -5.139 -7.065 1.00 0.00 C ATOM 509 CG PRO A 97 5.557 -4.521 -8.408 1.00 0.00 C ATOM 510 CD PRO A 97 5.883 -5.592 -9.406 1.00 0.00 C ATOM 0 HA PRO A 97 6.102 -7.291 -6.718 1.00 0.00 H new ATOM 0 HB2 PRO A 97 5.103 -4.681 -6.321 1.00 0.00 H new ATOM 0 HB3 PRO A 97 6.779 -5.005 -6.717 1.00 0.00 H new ATOM 0 HG2 PRO A 97 4.531 -4.173 -8.530 1.00 0.00 H new ATOM 0 HG3 PRO A 97 6.206 -3.655 -8.539 1.00 0.00 H new ATOM 0 HD2 PRO A 97 5.325 -5.464 -10.333 1.00 0.00 H new ATOM 0 HD3 PRO A 97 6.941 -5.591 -9.668 1.00 0.00 H new ATOM 518 N LYS A 98 3.899 -6.851 -5.377 1.00 0.00 N ATOM 519 CA LYS A 98 2.626 -7.126 -4.720 1.00 0.00 C ATOM 520 C LYS A 98 1.562 -6.110 -5.130 1.00 0.00 C ATOM 521 O LYS A 98 0.365 -6.392 -5.061 1.00 0.00 O ATOM 522 CB LYS A 98 2.800 -7.112 -3.199 1.00 0.00 C ATOM 523 CG LYS A 98 3.395 -5.818 -2.666 1.00 0.00 C ATOM 524 CD LYS A 98 2.535 -5.220 -1.563 1.00 0.00 C ATOM 525 CE LYS A 98 1.693 -4.065 -2.079 1.00 0.00 C ATOM 526 NZ LYS A 98 2.331 -2.748 -1.806 1.00 0.00 N ATOM 0 H LYS A 98 4.654 -6.593 -4.742 1.00 0.00 H new ATOM 0 HA LYS A 98 2.294 -8.115 -5.035 1.00 0.00 H new ATOM 0 HB2 LYS A 98 1.830 -7.277 -2.729 1.00 0.00 H new ATOM 0 HB3 LYS A 98 3.441 -7.944 -2.907 1.00 0.00 H new ATOM 0 HG2 LYS A 98 4.398 -6.008 -2.284 1.00 0.00 H new ATOM 0 HG3 LYS A 98 3.495 -5.100 -3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 98 1.884 -5.990 -1.150 1.00 0.00 H new ATOM 0 HD3 LYS A 98 3.173 -4.872 -0.751 1.00 0.00 H new ATOM 0 HE2 LYS A 98 1.540 -4.179 -3.152 1.00 0.00 H new ATOM 0 HE3 LYS A 98 0.709 -4.096 -1.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 1.726 -1.986 -2.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 2.455 -2.628 -0.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 3.259 -2.708 -2.273 1.00 0.00 H new ATOM 540 N GLN A 99 2.001 -4.929 -5.553 1.00 0.00 N ATOM 541 CA GLN A 99 1.081 -3.876 -5.969 1.00 0.00 C ATOM 542 C GLN A 99 0.278 -4.299 -7.195 1.00 0.00 C ATOM 543 O GLN A 99 -0.897 -3.957 -7.327 1.00 0.00 O ATOM 544 CB GLN A 99 1.848 -2.587 -6.271 1.00 0.00 C ATOM 545 CG GLN A 99 1.035 -1.327 -6.031 1.00 0.00 C ATOM 546 CD GLN A 99 1.120 -0.841 -4.599 1.00 0.00 C ATOM 547 OE1 GLN A 99 0.191 -1.026 -3.811 1.00 0.00 O ATOM 548 NE2 GLN A 99 2.238 -0.214 -4.252 1.00 0.00 N ATOM 0 H GLN A 99 2.987 -4.677 -5.617 1.00 0.00 H new ATOM 0 HA GLN A 99 0.387 -3.696 -5.148 1.00 0.00 H new ATOM 0 HB2 GLN A 99 2.745 -2.554 -5.653 1.00 0.00 H new ATOM 0 HB3 GLN A 99 2.177 -2.605 -7.310 1.00 0.00 H new ATOM 0 HG2 GLN A 99 1.386 -0.540 -6.699 1.00 0.00 H new ATOM 0 HG3 GLN A 99 -0.008 -1.518 -6.284 1.00 0.00 H new ATOM 0 HE21 GLN A 99 2.982 -0.082 -4.937 1.00 0.00 H new ATOM 0 HE22 GLN A 99 2.352 0.136 -3.301 1.00 0.00 H new ATOM 557 N CYS A 100 0.919 -5.044 -8.090 1.00 0.00 N ATOM 558 CA CYS A 100 0.263 -5.512 -9.307 1.00 0.00 C ATOM 559 C CYS A 100 -0.297 -6.921 -9.122 1.00 0.00 C ATOM 560 O CYS A 100 -0.466 -7.660 -10.091 1.00 0.00 O ATOM 561 CB CYS A 100 1.249 -5.500 -10.475 1.00 0.00 C ATOM 562 SG CYS A 100 1.724 -3.832 -11.035 1.00 0.00 S ATOM 0 H CYS A 100 1.892 -5.337 -7.996 1.00 0.00 H new ATOM 0 HA CYS A 100 -0.565 -4.837 -9.524 1.00 0.00 H new ATOM 0 HB2 CYS A 100 2.148 -6.042 -10.182 1.00 0.00 H new ATOM 0 HB3 CYS A 100 0.809 -6.041 -11.313 1.00 0.00 H new ATOM 567 N ALA A 101 -0.580 -7.287 -7.877 1.00 0.00 N ATOM 568 CA ALA A 101 -1.117 -8.609 -7.574 1.00 0.00 C ATOM 569 C ALA A 101 -2.608 -8.688 -7.889 1.00 0.00 C ATOM 570 O ALA A 101 -3.134 -9.761 -8.182 1.00 0.00 O ATOM 571 CB ALA A 101 -0.866 -8.956 -6.115 1.00 0.00 C ATOM 0 H ALA A 101 -0.447 -6.688 -7.062 1.00 0.00 H new ATOM 0 HA ALA A 101 -0.603 -9.334 -8.205 1.00 0.00 H new ATOM 0 HB1 ALA A 101 -1.271 -9.945 -5.901 1.00 0.00 H new ATOM 0 HB2 ALA A 101 0.206 -8.953 -5.920 1.00 0.00 H new ATOM 0 HB3 ALA A 101 -1.353 -8.219 -5.477 1.00 0.00 H new ATOM 577 N TYR A 102 -3.285 -7.547 -7.823 1.00 0.00 N ATOM 578 CA TYR A 102 -4.716 -7.489 -8.098 1.00 0.00 C ATOM 579 C TYR A 102 -5.017 -7.823 -9.560 1.00 0.00 C ATOM 580 O TYR A 102 -6.166 -8.085 -9.917 1.00 0.00 O ATOM 581 CB TYR A 102 -5.263 -6.102 -7.759 1.00 0.00 C ATOM 582 CG TYR A 102 -4.646 -4.991 -8.578 1.00 0.00 C ATOM 583 CD1 TYR A 102 -5.039 -4.769 -9.892 1.00 0.00 C ATOM 584 CD2 TYR A 102 -3.671 -4.163 -8.037 1.00 0.00 C ATOM 585 CE1 TYR A 102 -4.477 -3.756 -10.643 1.00 0.00 C ATOM 586 CE2 TYR A 102 -3.103 -3.146 -8.781 1.00 0.00 C ATOM 587 CZ TYR A 102 -3.510 -2.947 -10.084 1.00 0.00 C ATOM 588 OH TYR A 102 -2.949 -1.935 -10.830 1.00 0.00 O ATOM 0 H TYR A 102 -2.866 -6.649 -7.581 1.00 0.00 H new ATOM 0 HA TYR A 102 -5.206 -8.234 -7.472 1.00 0.00 H new ATOM 0 HB2 TYR A 102 -6.342 -6.099 -7.912 1.00 0.00 H new ATOM 0 HB3 TYR A 102 -5.091 -5.901 -6.702 1.00 0.00 H new ATOM 0 HD1 TYR A 102 -5.797 -5.399 -10.333 1.00 0.00 H new ATOM 0 HD2 TYR A 102 -3.351 -4.316 -7.017 1.00 0.00 H new ATOM 0 HE1 TYR A 102 -4.793 -3.598 -11.664 1.00 0.00 H new ATOM 0 HE2 TYR A 102 -2.346 -2.511 -8.345 1.00 0.00 H new ATOM 0 HH TYR A 102 -2.037 -2.185 -11.087 1.00 0.00 H new ATOM 598 N PHE A 103 -3.988 -7.805 -10.404 1.00 0.00 N ATOM 599 CA PHE A 103 -4.161 -8.101 -11.821 1.00 0.00 C ATOM 600 C PHE A 103 -3.980 -9.592 -12.098 1.00 0.00 C ATOM 601 O PHE A 103 -4.941 -10.292 -12.417 1.00 0.00 O ATOM 602 CB PHE A 103 -3.170 -7.288 -12.657 1.00 0.00 C ATOM 603 CG PHE A 103 -3.683 -6.939 -14.024 1.00 0.00 C ATOM 604 CD1 PHE A 103 -4.207 -7.918 -14.854 1.00 0.00 C ATOM 605 CD2 PHE A 103 -3.643 -5.632 -14.479 1.00 0.00 C ATOM 606 CE1 PHE A 103 -4.681 -7.599 -16.111 1.00 0.00 C ATOM 607 CE2 PHE A 103 -4.115 -5.306 -15.737 1.00 0.00 C ATOM 608 CZ PHE A 103 -4.635 -6.291 -16.553 1.00 0.00 C ATOM 0 H PHE A 103 -3.029 -7.589 -10.131 1.00 0.00 H new ATOM 0 HA PHE A 103 -5.177 -7.823 -12.102 1.00 0.00 H new ATOM 0 HB2 PHE A 103 -2.926 -6.369 -12.124 1.00 0.00 H new ATOM 0 HB3 PHE A 103 -2.244 -7.853 -12.759 1.00 0.00 H new ATOM 0 HD1 PHE A 103 -4.245 -8.942 -14.513 1.00 0.00 H new ATOM 0 HD2 PHE A 103 -3.238 -4.858 -13.844 1.00 0.00 H new ATOM 0 HE1 PHE A 103 -5.087 -8.371 -16.748 1.00 0.00 H new ATOM 0 HE2 PHE A 103 -4.077 -4.283 -16.081 1.00 0.00 H new ATOM 0 HZ PHE A 103 -5.005 -6.039 -17.536 1.00 0.00 H new ATOM 618 N CYS A 104 -2.746 -10.072 -11.976 1.00 0.00 N ATOM 619 CA CYS A 104 -2.447 -11.480 -12.216 1.00 0.00 C ATOM 620 C CYS A 104 -1.645 -12.072 -11.060 1.00 0.00 C ATOM 621 O CYS A 104 -0.414 -12.078 -11.087 1.00 0.00 O ATOM 622 CB CYS A 104 -1.664 -11.650 -13.520 1.00 0.00 C ATOM 623 SG CYS A 104 -2.413 -10.832 -14.967 1.00 0.00 S ATOM 0 H CYS A 104 -1.938 -9.508 -11.713 1.00 0.00 H new ATOM 0 HA CYS A 104 -3.396 -12.011 -12.296 1.00 0.00 H new ATOM 0 HB2 CYS A 104 -0.657 -11.257 -13.378 1.00 0.00 H new ATOM 0 HB3 CYS A 104 -1.564 -12.714 -13.732 1.00 0.00 H new ATOM 628 N GLU A 105 -2.346 -12.571 -10.048 1.00 0.00 N ATOM 629 CA GLU A 105 -1.692 -13.167 -8.888 1.00 0.00 C ATOM 630 C GLU A 105 -2.688 -13.954 -8.042 1.00 0.00 C ATOM 631 O GLU A 105 -3.843 -14.134 -8.430 1.00 0.00 O ATOM 632 CB GLU A 105 -1.022 -12.082 -8.041 1.00 0.00 C ATOM 633 CG GLU A 105 0.494 -12.072 -8.156 1.00 0.00 C ATOM 634 CD GLU A 105 1.146 -11.127 -7.167 1.00 0.00 C ATOM 635 OE1 GLU A 105 1.338 -11.528 -6.000 1.00 0.00 O ATOM 636 OE2 GLU A 105 1.465 -9.984 -7.559 1.00 0.00 O ATOM 0 H GLU A 105 -3.365 -12.575 -10.007 1.00 0.00 H new ATOM 0 HA GLU A 105 -0.930 -13.858 -9.247 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -1.408 -11.108 -8.342 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -1.298 -12.226 -6.996 1.00 0.00 H new ATOM 0 HG2 GLU A 105 0.874 -13.081 -7.994 1.00 0.00 H new ATOM 0 HG3 GLU A 105 0.776 -11.784 -9.169 1.00 0.00 H new ATOM 643 N ASN A 106 -2.234 -14.420 -6.882 1.00 0.00 N ATOM 644 CA ASN A 106 -3.082 -15.189 -5.976 1.00 0.00 C ATOM 645 C ASN A 106 -4.389 -14.453 -5.693 1.00 0.00 C ATOM 646 O ASN A 106 -5.426 -15.076 -5.462 1.00 0.00 O ATOM 647 CB ASN A 106 -2.345 -15.460 -4.663 1.00 0.00 C ATOM 648 CG ASN A 106 -1.932 -14.184 -3.957 1.00 0.00 C ATOM 649 OD1 ASN A 106 -2.668 -13.656 -3.123 1.00 0.00 O ATOM 650 ND2 ASN A 106 -0.748 -13.680 -4.289 1.00 0.00 N ATOM 0 H ASN A 106 -1.281 -14.278 -6.547 1.00 0.00 H new ATOM 0 HA ASN A 106 -3.317 -16.138 -6.458 1.00 0.00 H new ATOM 0 HB2 ASN A 106 -2.986 -16.045 -4.004 1.00 0.00 H new ATOM 0 HB3 ASN A 106 -1.460 -16.063 -4.864 1.00 0.00 H new ATOM 0 HD21 ASN A 106 -0.417 -12.822 -3.847 1.00 0.00 H new ATOM 0 HD22 ASN A 106 -0.170 -14.151 -4.986 1.00 0.00 H new ATOM 657 N LYS A 107 -4.332 -13.126 -5.714 1.00 0.00 N ATOM 658 CA LYS A 107 -5.509 -12.306 -5.461 1.00 0.00 C ATOM 659 C LYS A 107 -6.528 -12.459 -6.585 1.00 0.00 C ATOM 660 O LYS A 107 -7.678 -12.831 -6.348 1.00 0.00 O ATOM 661 CB LYS A 107 -5.110 -10.836 -5.315 1.00 0.00 C ATOM 662 CG LYS A 107 -4.720 -10.449 -3.897 1.00 0.00 C ATOM 663 CD LYS A 107 -5.594 -9.324 -3.364 1.00 0.00 C ATOM 664 CE LYS A 107 -5.396 -8.042 -4.157 1.00 0.00 C ATOM 665 NZ LYS A 107 -5.574 -6.831 -3.310 1.00 0.00 N ATOM 0 H LYS A 107 -3.482 -12.595 -5.904 1.00 0.00 H new ATOM 0 HA LYS A 107 -5.966 -12.645 -4.531 1.00 0.00 H new ATOM 0 HB2 LYS A 107 -4.274 -10.627 -5.983 1.00 0.00 H new ATOM 0 HB3 LYS A 107 -5.941 -10.209 -5.638 1.00 0.00 H new ATOM 0 HG2 LYS A 107 -4.807 -11.318 -3.245 1.00 0.00 H new ATOM 0 HG3 LYS A 107 -3.675 -10.139 -3.878 1.00 0.00 H new ATOM 0 HD2 LYS A 107 -6.641 -9.623 -3.409 1.00 0.00 H new ATOM 0 HD3 LYS A 107 -5.358 -9.144 -2.315 1.00 0.00 H new ATOM 0 HE2 LYS A 107 -4.397 -8.036 -4.593 1.00 0.00 H new ATOM 0 HE3 LYS A 107 -6.105 -8.014 -4.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 107 -5.431 -5.979 -3.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 107 -6.535 -6.823 -2.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 107 -4.880 -6.844 -2.535 1.00 0.00 H new ATOM 679 N LEU A 108 -6.099 -12.170 -7.810 1.00 0.00 N ATOM 680 CA LEU A 108 -6.974 -12.275 -8.972 1.00 0.00 C ATOM 681 C LEU A 108 -6.392 -13.236 -10.006 1.00 0.00 C ATOM 682 O LEU A 108 -5.464 -12.891 -10.736 1.00 0.00 O ATOM 683 CB LEU A 108 -7.189 -10.894 -9.600 1.00 0.00 C ATOM 684 CG LEU A 108 -8.537 -10.243 -9.287 1.00 0.00 C ATOM 685 CD1 LEU A 108 -9.678 -11.098 -9.817 1.00 0.00 C ATOM 686 CD2 LEU A 108 -8.686 -10.019 -7.791 1.00 0.00 C ATOM 0 H LEU A 108 -5.151 -11.861 -8.023 1.00 0.00 H new ATOM 0 HA LEU A 108 -7.935 -12.668 -8.640 1.00 0.00 H new ATOM 0 HB2 LEU A 108 -6.394 -10.230 -9.260 1.00 0.00 H new ATOM 0 HB3 LEU A 108 -7.089 -10.984 -10.682 1.00 0.00 H new ATOM 0 HG LEU A 108 -8.575 -9.274 -9.784 1.00 0.00 H new ATOM 0 HD11 LEU A 108 -10.629 -10.619 -9.585 1.00 0.00 H new ATOM 0 HD12 LEU A 108 -9.580 -11.206 -10.897 1.00 0.00 H new ATOM 0 HD13 LEU A 108 -9.643 -12.082 -9.349 1.00 0.00 H new ATOM 0 HD21 LEU A 108 -9.651 -9.555 -7.587 1.00 0.00 H new ATOM 0 HD22 LEU A 108 -8.626 -10.976 -7.272 1.00 0.00 H new ATOM 0 HD23 LEU A 108 -7.888 -9.365 -7.440 1.00 0.00 H new ATOM 698 N ARG A 109 -6.945 -14.444 -10.061 1.00 0.00 N ATOM 699 CA ARG A 109 -6.481 -15.455 -11.006 1.00 0.00 C ATOM 700 C ARG A 109 -7.346 -15.464 -12.263 1.00 0.00 C ATOM 701 O ARG A 109 -6.812 -15.153 -13.349 1.00 0.00 O ATOM 702 CB ARG A 109 -6.496 -16.839 -10.354 1.00 0.00 C ATOM 703 CG ARG A 109 -5.328 -17.079 -9.411 1.00 0.00 C ATOM 704 CD ARG A 109 -4.788 -18.495 -9.541 1.00 0.00 C ATOM 705 NE ARG A 109 -5.844 -19.498 -9.418 1.00 0.00 N ATOM 706 CZ ARG A 109 -6.357 -19.896 -8.257 1.00 0.00 C ATOM 707 NH1 ARG A 109 -5.916 -19.378 -7.117 1.00 0.00 N ATOM 708 NH2 ARG A 109 -7.315 -20.812 -8.234 1.00 0.00 N ATOM 709 OXT ARG A 109 -8.548 -15.782 -12.151 1.00 0.00 O ATOM 0 H ARG A 109 -7.714 -14.747 -9.463 1.00 0.00 H new ATOM 0 HA ARG A 109 -5.459 -15.206 -11.291 1.00 0.00 H new ATOM 0 HB2 ARG A 109 -7.428 -16.962 -9.803 1.00 0.00 H new ATOM 0 HB3 ARG A 109 -6.484 -17.600 -11.135 1.00 0.00 H new ATOM 0 HG2 ARG A 109 -4.533 -16.364 -9.625 1.00 0.00 H new ATOM 0 HG3 ARG A 109 -5.646 -16.903 -8.384 1.00 0.00 H new ATOM 0 HD2 ARG A 109 -4.293 -18.607 -10.505 1.00 0.00 H new ATOM 0 HD3 ARG A 109 -4.034 -18.667 -8.773 1.00 0.00 H new ATOM 0 HE ARG A 109 -6.209 -19.918 -10.273 1.00 0.00 H new ATOM 0 HH11 ARG A 109 -5.180 -18.671 -7.129 1.00 0.00 H new ATOM 0 HH12 ARG A 109 -6.313 -19.687 -6.229 1.00 0.00 H new ATOM 0 HH21 ARG A 109 -7.659 -21.212 -9.107 1.00 0.00 H new ATOM 0 HH22 ARG A 109 -7.708 -21.117 -7.343 1.00 0.00 H new TER 723 ARG A 109