USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 380 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 32 ASN : amide:sc= 0.687 K(o=0.42,f=-15!) USER MOD Set 1.2: A 48 LYS NZ :NH3+ 170:sc= -0.271 (180deg=-1.72!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl 162:sc= -0.149 (180deg=-0.634) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -163:sc= 1.21 (180deg=0.967) USER MOD Single : A 29 TYR OH : rot 116:sc= 1.26 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N ASP A 3 9.974 -7.336 2.981 1.00 4.10 N ATOM 29 CA ASP A 3 9.048 -6.489 3.743 1.00 4.30 C ATOM 30 C ASP A 3 9.730 -5.849 4.950 1.00 4.35 C ATOM 31 O ASP A 3 9.501 -6.257 6.089 1.00 4.55 O ATOM 32 CB ASP A 3 7.855 -7.310 4.222 1.00 4.70 C ATOM 33 CG ASP A 3 6.785 -7.496 3.172 1.00 5.28 C ATOM 34 OD1 ASP A 3 5.991 -6.556 2.956 1.00 5.67 O ATOM 35 OD2 ASP A 3 6.756 -8.563 2.535 1.00 5.68 O1- ATOM 0 HA ASP A 3 8.711 -5.696 3.076 1.00 4.30 H new ATOM 0 HB2 ASP A 3 8.206 -8.289 4.548 1.00 4.70 H new ATOM 0 HB3 ASP A 3 7.416 -6.823 5.093 1.00 4.70 H new ATOM 40 N SER A 4 10.556 -4.844 4.710 1.00 4.56 N ATOM 41 CA SER A 4 11.280 -4.206 5.798 1.00 4.99 C ATOM 42 C SER A 4 11.466 -2.709 5.558 1.00 4.83 C ATOM 43 O SER A 4 11.697 -2.286 4.428 1.00 5.15 O ATOM 44 CB SER A 4 12.639 -4.880 5.971 1.00 5.57 C ATOM 45 OG SER A 4 13.388 -4.823 4.767 1.00 5.93 O ATOM 0 H SER A 4 10.741 -4.456 3.785 1.00 4.56 H new ATOM 0 HA SER A 4 10.690 -4.321 6.707 1.00 4.99 H new ATOM 0 HB2 SER A 4 13.193 -4.391 6.772 1.00 5.57 H new ATOM 0 HB3 SER A 4 12.499 -5.919 6.268 1.00 5.57 H new ATOM 0 HG SER A 4 14.256 -5.259 4.900 1.00 5.93 H new ATOM 51 N GLU A 5 11.326 -1.938 6.639 1.00 4.71 N ATOM 52 CA GLU A 5 11.641 -0.501 6.682 1.00 4.83 C ATOM 53 C GLU A 5 11.120 0.284 5.471 1.00 4.42 C ATOM 54 O GLU A 5 9.970 0.727 5.470 1.00 4.64 O ATOM 55 CB GLU A 5 13.150 -0.290 6.834 1.00 5.47 C ATOM 56 CG GLU A 5 13.528 1.130 7.221 1.00 5.80 C ATOM 57 CD GLU A 5 15.025 1.340 7.278 1.00 6.26 C ATOM 58 OE1 GLU A 5 15.676 0.771 8.179 1.00 6.56 O ATOM 59 OE2 GLU A 5 15.556 2.082 6.426 1.00 6.55 O1- ATOM 0 H GLU A 5 10.984 -2.299 7.529 1.00 4.71 H new ATOM 0 HA GLU A 5 11.118 -0.105 7.553 1.00 4.83 H new ATOM 0 HB2 GLU A 5 13.531 -0.977 7.589 1.00 5.47 H new ATOM 0 HB3 GLU A 5 13.641 -0.545 5.895 1.00 5.47 H new ATOM 0 HG2 GLU A 5 13.095 1.826 6.502 1.00 5.80 H new ATOM 0 HG3 GLU A 5 13.095 1.365 8.193 1.00 5.80 H new ATOM 66 N CYS A 6 11.985 0.442 4.455 1.00 4.12 N ATOM 67 CA CYS A 6 11.698 1.254 3.267 1.00 3.84 C ATOM 68 C CYS A 6 11.781 2.748 3.596 1.00 3.98 C ATOM 69 O CYS A 6 11.192 3.220 4.570 1.00 4.05 O ATOM 70 CB CYS A 6 10.328 0.900 2.666 1.00 3.51 C ATOM 71 SG CYS A 6 9.873 1.874 1.189 1.00 3.47 S ATOM 0 H CYS A 6 12.907 0.006 4.438 1.00 4.12 H new ATOM 0 HA CYS A 6 12.457 1.027 2.518 1.00 3.84 H new ATOM 0 HB2 CYS A 6 10.323 -0.158 2.403 1.00 3.51 H new ATOM 0 HB3 CYS A 6 9.563 1.042 3.429 1.00 3.51 H new ATOM 76 N PRO A 7 12.545 3.514 2.795 1.00 4.24 N ATOM 77 CA PRO A 7 12.720 4.952 3.009 1.00 4.49 C ATOM 78 C PRO A 7 11.467 5.738 2.641 1.00 4.13 C ATOM 79 O PRO A 7 10.708 5.331 1.764 1.00 3.87 O ATOM 80 CB PRO A 7 13.874 5.310 2.074 1.00 4.95 C ATOM 81 CG PRO A 7 13.804 4.301 0.984 1.00 5.01 C ATOM 82 CD PRO A 7 13.293 3.036 1.617 1.00 4.51 C ATOM 0 HA PRO A 7 12.915 5.194 4.054 1.00 4.49 H new ATOM 0 HB2 PRO A 7 13.768 6.322 1.684 1.00 4.95 H new ATOM 0 HB3 PRO A 7 14.832 5.267 2.593 1.00 4.95 H new ATOM 0 HG2 PRO A 7 13.139 4.634 0.187 1.00 5.01 H new ATOM 0 HG3 PRO A 7 14.785 4.143 0.536 1.00 5.01 H new ATOM 0 HD2 PRO A 7 12.652 2.477 0.935 1.00 4.51 H new ATOM 0 HD3 PRO A 7 14.109 2.373 1.903 1.00 4.51 H new ATOM 90 N LEU A 8 11.293 6.886 3.290 1.00 4.29 N ATOM 91 CA LEU A 8 10.074 7.703 3.195 1.00 4.25 C ATOM 92 C LEU A 8 9.806 8.215 1.779 1.00 3.81 C ATOM 93 O LEU A 8 8.801 8.874 1.529 1.00 3.84 O ATOM 94 CB LEU A 8 10.185 8.885 4.153 1.00 4.90 C ATOM 95 CG LEU A 8 8.883 9.650 4.415 1.00 5.74 C ATOM 96 CD1 LEU A 8 7.840 8.735 5.034 1.00 6.22 C ATOM 97 CD2 LEU A 8 9.134 10.846 5.316 1.00 6.44 C ATOM 0 H LEU A 8 12.001 7.285 3.906 1.00 4.29 H new ATOM 0 HA LEU A 8 9.234 7.063 3.465 1.00 4.25 H new ATOM 0 HB2 LEU A 8 10.570 8.522 5.106 1.00 4.90 H new ATOM 0 HB3 LEU A 8 10.922 9.583 3.756 1.00 4.90 H new ATOM 0 HG LEU A 8 8.505 10.011 3.459 1.00 5.74 H new ATOM 0 HD11 LEU A 8 6.923 9.297 5.212 1.00 6.22 H new ATOM 0 HD12 LEU A 8 7.633 7.908 4.355 1.00 6.22 H new ATOM 0 HD13 LEU A 8 8.215 8.343 5.979 1.00 6.22 H new ATOM 0 HD21 LEU A 8 8.196 11.374 5.489 1.00 6.44 H new ATOM 0 HD22 LEU A 8 9.539 10.505 6.269 1.00 6.44 H new ATOM 0 HD23 LEU A 8 9.847 11.518 4.838 1.00 6.44 H new ATOM 109 N SER A 9 10.694 7.908 0.863 1.00 3.66 N ATOM 110 CA SER A 9 10.592 8.387 -0.496 1.00 3.62 C ATOM 111 C SER A 9 9.473 7.648 -1.198 1.00 3.27 C ATOM 112 O SER A 9 8.842 8.167 -2.112 1.00 3.28 O ATOM 113 CB SER A 9 11.914 8.164 -1.227 1.00 3.98 C ATOM 114 OG SER A 9 13.001 8.656 -0.462 1.00 4.43 O ATOM 0 H SER A 9 11.508 7.319 1.039 1.00 3.66 H new ATOM 0 HA SER A 9 10.374 9.455 -0.494 1.00 3.62 H new ATOM 0 HB2 SER A 9 12.052 7.100 -1.422 1.00 3.98 H new ATOM 0 HB3 SER A 9 11.889 8.665 -2.195 1.00 3.98 H new ATOM 0 HG SER A 9 13.839 8.502 -0.947 1.00 4.43 H new ATOM 120 N HIS A 10 9.221 6.427 -0.744 1.00 3.23 N ATOM 121 CA HIS A 10 8.163 5.620 -1.320 1.00 3.27 C ATOM 122 C HIS A 10 6.892 5.762 -0.494 1.00 2.73 C ATOM 123 O HIS A 10 5.815 5.986 -1.032 1.00 2.62 O ATOM 124 CB HIS A 10 8.578 4.150 -1.420 1.00 4.03 C ATOM 125 CG HIS A 10 9.874 3.938 -2.138 1.00 4.87 C ATOM 126 ND1 HIS A 10 9.999 3.994 -3.508 1.00 5.48 N ATOM 127 CD2 HIS A 10 11.114 3.684 -1.660 1.00 5.59 C ATOM 128 CE1 HIS A 10 11.258 3.783 -3.842 1.00 6.39 C ATOM 129 NE2 HIS A 10 11.952 3.592 -2.737 1.00 6.46 N ATOM 0 H HIS A 10 9.733 5.980 0.016 1.00 3.23 H new ATOM 0 HA HIS A 10 7.971 5.979 -2.331 1.00 3.27 H new ATOM 0 HB2 HIS A 10 8.657 3.735 -0.415 1.00 4.03 H new ATOM 0 HB3 HIS A 10 7.793 3.594 -1.933 1.00 4.03 H new ATOM 0 HD2 HIS A 10 11.390 3.574 -0.622 1.00 5.59 H new ATOM 0 HE1 HIS A 10 11.652 3.769 -4.847 1.00 6.39 H new ATOM 0 HE2 HIS A 10 12.954 3.405 -2.693 1.00 6.46 H new ATOM 138 N ASP A 11 7.041 5.626 0.820 1.00 2.74 N ATOM 139 CA ASP A 11 5.954 5.854 1.772 1.00 2.64 C ATOM 140 C ASP A 11 5.316 7.214 1.527 1.00 2.26 C ATOM 141 O ASP A 11 4.098 7.332 1.411 1.00 2.27 O ATOM 142 CB ASP A 11 6.505 5.794 3.201 1.00 3.46 C ATOM 143 CG ASP A 11 5.431 5.913 4.266 1.00 4.20 C ATOM 144 OD1 ASP A 11 4.937 7.034 4.508 1.00 4.80 O1- ATOM 145 OD2 ASP A 11 5.095 4.884 4.883 1.00 4.53 O ATOM 0 H ASP A 11 7.921 5.354 1.258 1.00 2.74 H new ATOM 0 HA ASP A 11 5.197 5.081 1.639 1.00 2.64 H new ATOM 0 HB2 ASP A 11 7.039 4.854 3.337 1.00 3.46 H new ATOM 0 HB3 ASP A 11 7.231 6.596 3.337 1.00 3.46 H new ATOM 150 N GLY A 12 6.158 8.233 1.432 1.00 2.34 N ATOM 151 CA GLY A 12 5.687 9.574 1.161 1.00 2.66 C ATOM 152 C GLY A 12 5.150 9.712 -0.244 1.00 2.53 C ATOM 153 O GLY A 12 4.337 10.594 -0.518 1.00 3.02 O ATOM 0 H GLY A 12 7.169 8.152 1.539 1.00 2.34 H new ATOM 0 HA2 GLY A 12 4.906 9.835 1.875 1.00 2.66 H new ATOM 0 HA3 GLY A 12 6.503 10.282 1.308 1.00 2.66 H new ATOM 157 N TYR A 13 5.605 8.845 -1.144 1.00 2.32 N ATOM 158 CA TYR A 13 5.086 8.837 -2.509 1.00 2.71 C ATOM 159 C TYR A 13 3.668 8.265 -2.528 1.00 2.33 C ATOM 160 O TYR A 13 2.852 8.630 -3.375 1.00 2.85 O ATOM 161 CB TYR A 13 6.003 8.037 -3.440 1.00 3.18 C ATOM 162 CG TYR A 13 5.596 8.098 -4.895 1.00 3.93 C ATOM 163 CD1 TYR A 13 5.782 9.251 -5.649 1.00 4.13 C ATOM 164 CD2 TYR A 13 5.023 6.994 -5.518 1.00 4.79 C ATOM 165 CE1 TYR A 13 5.408 9.302 -6.979 1.00 4.96 C ATOM 166 CE2 TYR A 13 4.649 7.039 -6.846 1.00 5.67 C ATOM 167 CZ TYR A 13 4.852 8.224 -7.573 1.00 5.68 C ATOM 168 OH TYR A 13 4.472 8.243 -8.896 1.00 6.63 O ATOM 0 H TYR A 13 6.324 8.146 -0.957 1.00 2.32 H new ATOM 0 HA TYR A 13 5.055 9.864 -2.872 1.00 2.71 H new ATOM 0 HB2 TYR A 13 7.022 8.411 -3.341 1.00 3.18 H new ATOM 0 HB3 TYR A 13 6.013 6.996 -3.118 1.00 3.18 H new ATOM 0 HD1 TYR A 13 6.226 10.121 -5.188 1.00 4.13 H new ATOM 0 HD2 TYR A 13 4.868 6.087 -4.953 1.00 4.79 H new ATOM 0 HE1 TYR A 13 5.561 10.208 -7.546 1.00 4.96 H new ATOM 0 HE2 TYR A 13 4.206 6.175 -7.320 1.00 5.67 H new ATOM 0 HH TYR A 13 4.093 7.373 -9.140 1.00 6.63 H new ATOM 178 N CYS A 14 3.384 7.375 -1.580 1.00 1.67 N ATOM 179 CA CYS A 14 2.050 6.805 -1.421 1.00 1.32 C ATOM 180 C CYS A 14 1.025 7.904 -1.143 1.00 1.16 C ATOM 181 O CYS A 14 1.361 8.976 -0.630 1.00 1.33 O ATOM 182 CB CYS A 14 2.056 5.763 -0.301 1.00 1.13 C ATOM 183 SG CYS A 14 2.895 4.202 -0.735 1.00 1.50 S ATOM 0 H CYS A 14 4.067 7.031 -0.905 1.00 1.67 H new ATOM 0 HA CYS A 14 1.765 6.311 -2.350 1.00 1.32 H new ATOM 0 HB2 CYS A 14 2.541 6.192 0.576 1.00 1.13 H new ATOM 0 HB3 CYS A 14 1.026 5.543 -0.020 1.00 1.13 H new ATOM 188 N LEU A 15 -0.234 7.629 -1.471 1.00 1.00 N ATOM 189 CA LEU A 15 -1.247 8.674 -1.529 1.00 1.03 C ATOM 190 C LEU A 15 -2.141 8.677 -0.306 1.00 0.99 C ATOM 191 O LEU A 15 -1.897 9.401 0.650 1.00 1.14 O ATOM 192 CB LEU A 15 -2.117 8.499 -2.771 1.00 1.13 C ATOM 193 CG LEU A 15 -1.357 8.232 -4.058 1.00 1.24 C ATOM 194 CD1 LEU A 15 -2.331 7.949 -5.187 1.00 1.41 C ATOM 195 CD2 LEU A 15 -0.456 9.408 -4.409 1.00 1.36 C ATOM 0 H LEU A 15 -0.575 6.695 -1.700 1.00 1.00 H new ATOM 0 HA LEU A 15 -0.715 9.625 -1.567 1.00 1.03 H new ATOM 0 HB2 LEU A 15 -2.808 7.674 -2.598 1.00 1.13 H new ATOM 0 HB3 LEU A 15 -2.720 9.398 -2.903 1.00 1.13 H new ATOM 0 HG LEU A 15 -0.724 7.356 -3.912 1.00 1.24 H new ATOM 0 HD11 LEU A 15 -1.777 7.759 -6.106 1.00 1.41 H new ATOM 0 HD12 LEU A 15 -2.932 7.075 -4.938 1.00 1.41 H new ATOM 0 HD13 LEU A 15 -2.984 8.810 -5.329 1.00 1.41 H new ATOM 0 HD21 LEU A 15 0.078 9.194 -5.335 1.00 1.36 H new ATOM 0 HD22 LEU A 15 -1.062 10.305 -4.539 1.00 1.36 H new ATOM 0 HD23 LEU A 15 0.262 9.569 -3.605 1.00 1.36 H new ATOM 207 N HIS A 16 -3.167 7.839 -0.332 1.00 0.93 N ATOM 208 CA HIS A 16 -4.221 7.910 0.668 1.00 1.00 C ATOM 209 C HIS A 16 -3.873 7.089 1.899 1.00 0.89 C ATOM 210 O HIS A 16 -4.616 6.179 2.272 1.00 1.07 O ATOM 211 CB HIS A 16 -5.561 7.465 0.075 1.00 1.12 C ATOM 212 CG HIS A 16 -6.074 8.383 -0.997 1.00 1.52 C ATOM 213 ND1 HIS A 16 -6.675 9.594 -0.730 1.00 1.96 N ATOM 214 CD2 HIS A 16 -6.055 8.266 -2.346 1.00 2.25 C ATOM 215 CE1 HIS A 16 -7.004 10.180 -1.864 1.00 2.38 C ATOM 216 NE2 HIS A 16 -6.639 9.397 -2.859 1.00 2.63 N ATOM 0 H HIS A 16 -3.292 7.106 -1.030 1.00 0.93 H new ATOM 0 HA HIS A 16 -4.314 8.950 0.981 1.00 1.00 H new ATOM 0 HB2 HIS A 16 -5.452 6.462 -0.338 1.00 1.12 H new ATOM 0 HB3 HIS A 16 -6.300 7.402 0.874 1.00 1.12 H new ATOM 0 HD2 HIS A 16 -5.655 7.438 -2.912 1.00 2.25 H new ATOM 0 HE1 HIS A 16 -7.490 11.139 -1.961 1.00 2.38 H new ATOM 0 HE2 HIS A 16 -6.769 9.599 -3.850 1.00 2.63 H new ATOM 225 N ASP A 17 -2.718 7.426 2.487 1.00 0.86 N ATOM 226 CA ASP A 17 -2.245 6.884 3.768 1.00 1.00 C ATOM 227 C ASP A 17 -1.369 5.642 3.566 1.00 1.18 C ATOM 228 O ASP A 17 -1.126 4.872 4.495 1.00 1.70 O ATOM 229 CB ASP A 17 -3.432 6.597 4.694 1.00 1.04 C ATOM 230 CG ASP A 17 -3.041 6.291 6.130 1.00 1.63 C ATOM 231 OD1 ASP A 17 -2.246 7.060 6.708 1.00 2.24 O ATOM 232 OD2 ASP A 17 -3.562 5.304 6.698 1.00 1.85 O1- ATOM 0 H ASP A 17 -2.071 8.099 2.076 1.00 0.86 H new ATOM 0 HA ASP A 17 -1.617 7.636 4.246 1.00 1.00 H new ATOM 0 HB2 ASP A 17 -4.101 7.458 4.687 1.00 1.04 H new ATOM 0 HB3 ASP A 17 -3.994 5.753 4.295 1.00 1.04 H new ATOM 237 N GLY A 18 -0.917 5.451 2.328 1.00 0.95 N ATOM 238 CA GLY A 18 0.003 4.389 1.989 1.00 1.21 C ATOM 239 C GLY A 18 1.257 4.306 2.829 1.00 1.10 C ATOM 240 O GLY A 18 1.585 5.197 3.611 1.00 1.52 O ATOM 0 H GLY A 18 -1.185 6.035 1.536 1.00 0.95 H new ATOM 0 HA2 GLY A 18 -0.526 3.439 2.066 1.00 1.21 H new ATOM 0 HA3 GLY A 18 0.295 4.508 0.946 1.00 1.21 H new ATOM 244 N VAL A 19 1.971 3.232 2.574 1.00 0.91 N ATOM 245 CA VAL A 19 3.116 2.786 3.345 1.00 1.07 C ATOM 246 C VAL A 19 3.872 1.819 2.447 1.00 1.00 C ATOM 247 O VAL A 19 3.239 1.133 1.650 1.00 1.13 O ATOM 248 CB VAL A 19 2.660 2.076 4.652 1.00 1.35 C ATOM 249 CG1 VAL A 19 3.744 1.163 5.209 1.00 1.72 C ATOM 250 CG2 VAL A 19 2.255 3.087 5.711 1.00 1.72 C ATOM 0 H VAL A 19 1.762 2.616 1.788 1.00 0.91 H new ATOM 0 HA VAL A 19 3.742 3.626 3.647 1.00 1.07 H new ATOM 0 HB VAL A 19 1.796 1.465 4.391 1.00 1.35 H new ATOM 0 HG11 VAL A 19 3.385 0.687 6.121 1.00 1.72 H new ATOM 0 HG12 VAL A 19 3.989 0.398 4.472 1.00 1.72 H new ATOM 0 HG13 VAL A 19 4.635 1.750 5.432 1.00 1.72 H new ATOM 0 HG21 VAL A 19 1.941 2.563 6.613 1.00 1.72 H new ATOM 0 HG22 VAL A 19 3.103 3.731 5.942 1.00 1.72 H new ATOM 0 HG23 VAL A 19 1.430 3.694 5.338 1.00 1.72 H new ATOM 260 N CYS A 20 5.187 1.754 2.537 1.00 1.23 N ATOM 261 CA CYS A 20 5.947 0.974 1.578 1.00 1.28 C ATOM 262 C CYS A 20 6.755 -0.099 2.275 1.00 1.34 C ATOM 263 O CYS A 20 7.460 0.174 3.245 1.00 1.82 O ATOM 264 CB CYS A 20 6.868 1.877 0.751 1.00 2.07 C ATOM 265 SG CYS A 20 8.130 2.773 1.719 1.00 2.91 S ATOM 0 H CYS A 20 5.744 2.223 3.251 1.00 1.23 H new ATOM 0 HA CYS A 20 5.239 0.490 0.905 1.00 1.28 H new ATOM 0 HB2 CYS A 20 7.371 1.269 -0.001 1.00 2.07 H new ATOM 0 HB3 CYS A 20 6.257 2.604 0.216 1.00 2.07 H new ATOM 270 N MET A 21 6.620 -1.326 1.804 1.00 1.32 N ATOM 271 CA MET A 21 7.424 -2.420 2.312 1.00 1.75 C ATOM 272 C MET A 21 7.344 -3.642 1.394 1.00 1.74 C ATOM 273 O MET A 21 6.288 -4.241 1.240 1.00 2.02 O ATOM 274 CB MET A 21 6.989 -2.784 3.741 1.00 2.51 C ATOM 275 CG MET A 21 5.548 -3.258 3.865 1.00 2.82 C ATOM 276 SD MET A 21 5.112 -3.742 5.545 1.00 3.92 S ATOM 277 CE MET A 21 5.381 -2.204 6.426 1.00 4.71 C ATOM 0 H MET A 21 5.961 -1.588 1.071 1.00 1.32 H new ATOM 0 HA MET A 21 8.463 -2.092 2.336 1.00 1.75 H new ATOM 0 HB2 MET A 21 7.648 -3.565 4.119 1.00 2.51 H new ATOM 0 HB3 MET A 21 7.127 -1.913 4.381 1.00 2.51 H new ATOM 0 HG2 MET A 21 4.879 -2.462 3.536 1.00 2.82 H new ATOM 0 HG3 MET A 21 5.390 -4.104 3.196 1.00 2.82 H new ATOM 0 HE1 MET A 21 4.865 -2.239 7.385 1.00 4.71 H new ATOM 0 HE2 MET A 21 6.449 -2.063 6.594 1.00 4.71 H new ATOM 0 HE3 MET A 21 4.993 -1.374 5.835 1.00 4.71 H new ATOM 287 N TYR A 22 8.446 -3.948 0.713 1.00 1.83 N ATOM 288 CA TYR A 22 8.626 -5.249 0.091 1.00 2.13 C ATOM 289 C TYR A 22 10.099 -5.512 -0.120 1.00 2.14 C ATOM 290 O TYR A 22 10.589 -6.566 0.258 1.00 2.40 O ATOM 291 CB TYR A 22 7.848 -5.367 -1.214 1.00 2.71 C ATOM 292 CG TYR A 22 6.971 -6.600 -1.272 1.00 3.84 C ATOM 293 CD1 TYR A 22 5.818 -6.682 -0.505 1.00 4.63 C ATOM 294 CD2 TYR A 22 7.292 -7.675 -2.087 1.00 4.47 C ATOM 295 CE1 TYR A 22 5.008 -7.796 -0.548 1.00 5.78 C ATOM 296 CE2 TYR A 22 6.486 -8.796 -2.134 1.00 5.70 C ATOM 297 CZ TYR A 22 5.344 -8.851 -1.362 1.00 6.28 C ATOM 298 OH TYR A 22 4.530 -9.960 -1.407 1.00 7.53 O ATOM 0 H TYR A 22 9.228 -3.307 0.580 1.00 1.83 H new ATOM 0 HA TYR A 22 8.224 -6.009 0.761 1.00 2.13 H new ATOM 0 HB2 TYR A 22 7.227 -4.480 -1.342 1.00 2.71 H new ATOM 0 HB3 TYR A 22 8.550 -5.388 -2.048 1.00 2.71 H new ATOM 0 HD1 TYR A 22 5.550 -5.857 0.138 1.00 4.63 H new ATOM 0 HD2 TYR A 22 8.185 -7.635 -2.694 1.00 4.47 H new ATOM 0 HE1 TYR A 22 4.113 -7.840 0.055 1.00 5.78 H new ATOM 0 HE2 TYR A 22 6.749 -9.626 -2.773 1.00 5.70 H new ATOM 0 HH TYR A 22 4.905 -10.616 -2.031 1.00 7.53 H new ATOM 308 N ILE A 23 10.767 -4.506 -0.687 1.00 2.41 N ATOM 309 CA ILE A 23 12.222 -4.486 -0.951 1.00 2.77 C ATOM 310 C ILE A 23 12.958 -5.742 -0.482 1.00 2.70 C ATOM 311 O ILE A 23 13.568 -5.783 0.583 1.00 3.19 O ATOM 312 CB ILE A 23 12.902 -3.234 -0.352 1.00 3.44 C ATOM 313 CG1 ILE A 23 12.520 -3.041 1.120 1.00 3.72 C ATOM 314 CG2 ILE A 23 12.540 -1.999 -1.164 1.00 4.09 C ATOM 315 CD1 ILE A 23 13.245 -1.888 1.780 1.00 4.45 C ATOM 0 H ILE A 23 10.302 -3.650 -0.988 1.00 2.41 H new ATOM 0 HA ILE A 23 12.300 -4.455 -2.038 1.00 2.77 H new ATOM 0 HB ILE A 23 13.981 -3.382 -0.397 1.00 3.44 H new ATOM 0 HG12 ILE A 23 11.445 -2.873 1.190 1.00 3.72 H new ATOM 0 HG13 ILE A 23 12.736 -3.958 1.668 1.00 3.72 H new ATOM 0 HG21 ILE A 23 13.025 -1.124 -0.732 1.00 4.09 H new ATOM 0 HG22 ILE A 23 12.876 -2.129 -2.193 1.00 4.09 H new ATOM 0 HG23 ILE A 23 11.459 -1.858 -1.150 1.00 4.09 H new ATOM 0 HD11 ILE A 23 12.929 -1.807 2.820 1.00 4.45 H new ATOM 0 HD12 ILE A 23 14.320 -2.064 1.740 1.00 4.45 H new ATOM 0 HD13 ILE A 23 13.009 -0.962 1.256 1.00 4.45 H new ATOM 327 N GLU A 24 12.883 -6.760 -1.314 1.00 2.60 N ATOM 328 CA GLU A 24 13.477 -8.058 -1.039 1.00 3.07 C ATOM 329 C GLU A 24 14.857 -8.154 -1.665 1.00 3.27 C ATOM 330 O GLU A 24 15.312 -9.240 -2.021 1.00 3.87 O ATOM 331 CB GLU A 24 12.584 -9.117 -1.651 1.00 3.33 C ATOM 332 CG GLU A 24 11.241 -9.277 -0.973 1.00 3.38 C ATOM 333 CD GLU A 24 10.277 -10.059 -1.837 1.00 4.16 C ATOM 334 OE1 GLU A 24 9.701 -9.473 -2.780 1.00 4.66 O ATOM 335 OE2 GLU A 24 10.064 -11.254 -1.553 1.00 4.58 O1- ATOM 0 H GLU A 24 12.402 -6.712 -2.212 1.00 2.60 H new ATOM 0 HA GLU A 24 13.573 -8.198 0.038 1.00 3.07 H new ATOM 0 HB2 GLU A 24 12.420 -8.873 -2.700 1.00 3.33 H new ATOM 0 HB3 GLU A 24 13.106 -10.074 -1.624 1.00 3.33 H new ATOM 0 HG2 GLU A 24 11.372 -9.786 -0.018 1.00 3.38 H new ATOM 0 HG3 GLU A 24 10.822 -8.295 -0.755 1.00 3.38 H new ATOM 342 N ALA A 25 15.488 -6.995 -1.819 1.00 3.00 N ATOM 343 CA ALA A 25 16.737 -6.852 -2.570 1.00 3.24 C ATOM 344 C ALA A 25 16.437 -7.003 -4.052 1.00 3.22 C ATOM 345 O ALA A 25 17.330 -7.144 -4.884 1.00 3.55 O ATOM 346 CB ALA A 25 17.806 -7.841 -2.113 1.00 3.60 C ATOM 0 H ALA A 25 15.147 -6.119 -1.424 1.00 3.00 H new ATOM 0 HA ALA A 25 17.148 -5.861 -2.379 1.00 3.24 H new ATOM 0 HB1 ALA A 25 18.712 -7.694 -2.700 1.00 3.60 H new ATOM 0 HB2 ALA A 25 18.027 -7.677 -1.058 1.00 3.60 H new ATOM 0 HB3 ALA A 25 17.443 -8.859 -2.253 1.00 3.60 H new ATOM 352 N LEU A 26 15.146 -6.951 -4.354 1.00 2.95 N ATOM 353 CA LEU A 26 14.649 -7.064 -5.711 1.00 3.07 C ATOM 354 C LEU A 26 13.975 -5.773 -6.103 1.00 2.88 C ATOM 355 O LEU A 26 13.403 -5.652 -7.187 1.00 3.06 O ATOM 356 CB LEU A 26 13.657 -8.222 -5.827 1.00 3.16 C ATOM 357 CG LEU A 26 14.206 -9.594 -5.446 1.00 3.58 C ATOM 358 CD1 LEU A 26 13.088 -10.616 -5.422 1.00 3.83 C ATOM 359 CD2 LEU A 26 15.290 -10.026 -6.417 1.00 4.03 C ATOM 0 H LEU A 26 14.412 -6.828 -3.656 1.00 2.95 H new ATOM 0 HA LEU A 26 15.487 -7.261 -6.380 1.00 3.07 H new ATOM 0 HB2 LEU A 26 12.796 -8.005 -5.195 1.00 3.16 H new ATOM 0 HB3 LEU A 26 13.295 -8.267 -6.854 1.00 3.16 H new ATOM 0 HG LEU A 26 14.643 -9.525 -4.450 1.00 3.58 H new ATOM 0 HD11 LEU A 26 13.492 -11.591 -5.149 1.00 3.83 H new ATOM 0 HD12 LEU A 26 12.337 -10.317 -4.691 1.00 3.83 H new ATOM 0 HD13 LEU A 26 12.629 -10.677 -6.409 1.00 3.83 H new ATOM 0 HD21 LEU A 26 15.668 -11.007 -6.128 1.00 4.03 H new ATOM 0 HD22 LEU A 26 14.876 -10.079 -7.424 1.00 4.03 H new ATOM 0 HD23 LEU A 26 16.105 -9.303 -6.398 1.00 4.03 H new ATOM 371 N ASP A 27 14.030 -4.825 -5.173 1.00 2.65 N ATOM 372 CA ASP A 27 13.495 -3.488 -5.378 1.00 2.62 C ATOM 373 C ASP A 27 11.984 -3.560 -5.526 1.00 2.33 C ATOM 374 O ASP A 27 11.397 -3.093 -6.504 1.00 2.57 O ATOM 375 CB ASP A 27 14.155 -2.838 -6.592 1.00 3.12 C ATOM 376 CG ASP A 27 14.175 -1.326 -6.501 1.00 3.46 C ATOM 377 OD1 ASP A 27 14.952 -0.778 -5.698 1.00 3.76 O ATOM 378 OD2 ASP A 27 13.396 -0.677 -7.230 1.00 3.65 O1- ATOM 0 H ASP A 27 14.449 -4.965 -4.254 1.00 2.65 H new ATOM 0 HA ASP A 27 13.719 -2.865 -4.512 1.00 2.62 H new ATOM 0 HB2 ASP A 27 15.176 -3.207 -6.687 1.00 3.12 H new ATOM 0 HB3 ASP A 27 13.623 -3.137 -7.495 1.00 3.12 H new ATOM 383 N LYS A 28 11.366 -4.152 -4.517 1.00 1.95 N ATOM 384 CA LYS A 28 9.927 -4.379 -4.509 1.00 1.76 C ATOM 385 C LYS A 28 9.231 -3.330 -3.656 1.00 1.52 C ATOM 386 O LYS A 28 9.793 -2.836 -2.678 1.00 1.65 O ATOM 387 CB LYS A 28 9.617 -5.758 -3.927 1.00 1.84 C ATOM 388 CG LYS A 28 10.417 -6.896 -4.548 1.00 2.30 C ATOM 389 CD LYS A 28 9.878 -7.287 -5.918 1.00 2.89 C ATOM 390 CE LYS A 28 8.539 -8.012 -5.812 1.00 3.26 C ATOM 391 NZ LYS A 28 8.670 -9.362 -5.197 1.00 3.89 N1+ ATOM 0 H LYS A 28 11.845 -4.489 -3.682 1.00 1.95 H new ATOM 0 HA LYS A 28 9.568 -4.317 -5.536 1.00 1.76 H new ATOM 0 HB2 LYS A 28 9.809 -5.738 -2.854 1.00 1.84 H new ATOM 0 HB3 LYS A 28 8.554 -5.964 -4.057 1.00 1.84 H new ATOM 0 HG2 LYS A 28 11.461 -6.598 -4.640 1.00 2.30 H new ATOM 0 HG3 LYS A 28 10.390 -7.762 -3.887 1.00 2.30 H new ATOM 0 HD2 LYS A 28 9.761 -6.394 -6.531 1.00 2.89 H new ATOM 0 HD3 LYS A 28 10.600 -7.928 -6.424 1.00 2.89 H new ATOM 0 HE2 LYS A 28 7.850 -7.411 -5.219 1.00 3.26 H new ATOM 0 HE3 LYS A 28 8.102 -8.110 -6.806 1.00 3.26 H new ATOM 0 HZ1 LYS A 28 7.818 -9.921 -5.403 1.00 3.89 H new ATOM 0 HZ2 LYS A 28 9.504 -9.843 -5.591 1.00 3.89 H new ATOM 0 HZ3 LYS A 28 8.780 -9.265 -4.167 1.00 3.89 H new ATOM 405 N TYR A 29 7.997 -3.020 -4.015 1.00 1.44 N ATOM 406 CA TYR A 29 7.225 -1.990 -3.338 1.00 1.40 C ATOM 407 C TYR A 29 5.791 -2.458 -3.136 1.00 1.23 C ATOM 408 O TYR A 29 5.035 -2.577 -4.096 1.00 1.40 O ATOM 409 CB TYR A 29 7.162 -0.682 -4.143 1.00 1.87 C ATOM 410 CG TYR A 29 8.475 -0.165 -4.686 1.00 2.22 C ATOM 411 CD1 TYR A 29 9.589 -0.106 -3.861 1.00 2.79 C ATOM 412 CD2 TYR A 29 8.613 0.240 -6.007 1.00 2.66 C ATOM 413 CE1 TYR A 29 10.802 0.344 -4.332 1.00 3.55 C ATOM 414 CE2 TYR A 29 9.827 0.692 -6.488 1.00 3.59 C ATOM 415 CZ TYR A 29 10.852 0.823 -5.720 1.00 3.95 C ATOM 416 OH TYR A 29 12.129 1.183 -6.113 1.00 4.98 O ATOM 0 H TYR A 29 7.502 -3.474 -4.783 1.00 1.44 H new ATOM 0 HA TYR A 29 7.727 -1.807 -2.388 1.00 1.40 H new ATOM 0 HB2 TYR A 29 6.480 -0.828 -4.980 1.00 1.87 H new ATOM 0 HB3 TYR A 29 6.727 0.090 -3.508 1.00 1.87 H new ATOM 0 HD1 TYR A 29 9.503 -0.419 -2.831 1.00 2.79 H new ATOM 0 HD2 TYR A 29 7.760 0.201 -6.668 1.00 2.66 H new ATOM 0 HE1 TYR A 29 11.682 0.345 -3.706 1.00 3.55 H new ATOM 0 HE2 TYR A 29 9.918 0.942 -7.535 1.00 3.59 H new ATOM 0 HH TYR A 29 12.429 0.590 -6.833 1.00 4.98 H new ATOM 426 N ALA A 30 5.424 -2.743 -1.904 1.00 1.14 N ATOM 427 CA ALA A 30 4.022 -2.911 -1.565 1.00 1.14 C ATOM 428 C ALA A 30 3.546 -1.674 -0.829 1.00 1.02 C ATOM 429 O ALA A 30 4.026 -1.376 0.266 1.00 1.19 O ATOM 430 CB ALA A 30 3.798 -4.150 -0.718 1.00 1.34 C ATOM 0 H ALA A 30 6.070 -2.863 -1.124 1.00 1.14 H new ATOM 0 HA ALA A 30 3.450 -3.042 -2.484 1.00 1.14 H new ATOM 0 HB1 ALA A 30 2.738 -4.244 -0.483 1.00 1.34 H new ATOM 0 HB2 ALA A 30 4.127 -5.031 -1.268 1.00 1.34 H new ATOM 0 HB3 ALA A 30 4.368 -4.066 0.207 1.00 1.34 H new ATOM 436 N CYS A 31 2.639 -0.936 -1.445 1.00 0.92 N ATOM 437 CA CYS A 31 2.116 0.278 -0.848 1.00 0.90 C ATOM 438 C CYS A 31 0.703 0.038 -0.367 1.00 0.99 C ATOM 439 O CYS A 31 -0.135 -0.484 -1.105 1.00 1.26 O ATOM 440 CB CYS A 31 2.153 1.446 -1.837 1.00 1.07 C ATOM 441 SG CYS A 31 1.358 2.969 -1.216 1.00 1.33 S ATOM 0 H CYS A 31 2.249 -1.158 -2.361 1.00 0.92 H new ATOM 0 HA CYS A 31 2.747 0.545 0.000 1.00 0.90 H new ATOM 0 HB2 CYS A 31 3.191 1.666 -2.086 1.00 1.07 H new ATOM 0 HB3 CYS A 31 1.661 1.142 -2.761 1.00 1.07 H new ATOM 446 N ASN A 32 0.447 0.395 0.877 1.00 0.95 N ATOM 447 CA ASN A 32 -0.847 0.144 1.475 1.00 1.09 C ATOM 448 C ASN A 32 -1.403 1.396 2.110 1.00 1.04 C ATOM 449 O ASN A 32 -0.996 1.794 3.198 1.00 1.34 O ATOM 450 CB ASN A 32 -0.711 -0.984 2.502 1.00 1.42 C ATOM 451 CG ASN A 32 -2.033 -1.420 3.095 1.00 2.05 C ATOM 452 OD1 ASN A 32 -3.062 -1.402 2.430 1.00 2.53 O ATOM 453 ND2 ASN A 32 -2.010 -1.814 4.360 1.00 2.56 N ATOM 0 H ASN A 32 1.117 0.859 1.491 1.00 0.95 H new ATOM 0 HA ASN A 32 -1.550 -0.160 0.700 1.00 1.09 H new ATOM 0 HB2 ASN A 32 -0.234 -1.841 2.028 1.00 1.42 H new ATOM 0 HB3 ASN A 32 -0.051 -0.656 3.305 1.00 1.42 H new ATOM 0 HD21 ASN A 32 -2.871 -2.117 4.815 1.00 2.56 H new ATOM 0 HD22 ASN A 32 -1.132 -1.814 4.878 1.00 2.56 H new ATOM 460 N CYS A 33 -2.353 2.002 1.412 1.00 0.88 N ATOM 461 CA CYS A 33 -2.932 3.258 1.847 1.00 0.89 C ATOM 462 C CYS A 33 -4.040 3.058 2.875 1.00 0.89 C ATOM 463 O CYS A 33 -3.765 2.922 4.060 1.00 1.13 O ATOM 464 CB CYS A 33 -3.431 4.066 0.647 1.00 0.87 C ATOM 465 SG CYS A 33 -2.103 4.860 -0.333 1.00 1.43 S ATOM 0 H CYS A 33 -2.738 1.640 0.540 1.00 0.88 H new ATOM 0 HA CYS A 33 -2.143 3.825 2.342 1.00 0.89 H new ATOM 0 HB2 CYS A 33 -4.004 3.408 -0.006 1.00 0.87 H new ATOM 0 HB3 CYS A 33 -4.115 4.837 1.002 1.00 0.87 H new ATOM 470 N VAL A 34 -5.285 3.006 2.432 1.00 0.73 N ATOM 471 CA VAL A 34 -6.394 2.943 3.358 1.00 0.74 C ATOM 472 C VAL A 34 -7.358 1.877 2.890 1.00 0.62 C ATOM 473 O VAL A 34 -7.408 1.575 1.697 1.00 0.58 O ATOM 474 CB VAL A 34 -7.106 4.312 3.472 1.00 0.82 C ATOM 475 CG1 VAL A 34 -7.812 4.673 2.174 1.00 1.00 C ATOM 476 CG2 VAL A 34 -8.077 4.331 4.647 1.00 1.02 C ATOM 0 H VAL A 34 -5.548 3.006 1.446 1.00 0.73 H new ATOM 0 HA VAL A 34 -6.019 2.690 4.350 1.00 0.74 H new ATOM 0 HB VAL A 34 -6.343 5.068 3.658 1.00 0.82 H new ATOM 0 HG11 VAL A 34 -8.303 5.640 2.284 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -7.083 4.726 1.366 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -8.557 3.912 1.941 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -8.562 5.305 4.702 1.00 1.02 H new ATOM 0 HG22 VAL A 34 -8.832 3.557 4.508 1.00 1.02 H new ATOM 0 HG23 VAL A 34 -7.532 4.144 5.572 1.00 1.02 H new ATOM 486 N VAL A 35 -8.063 1.262 3.826 1.00 0.62 N ATOM 487 CA VAL A 35 -9.025 0.228 3.503 1.00 0.58 C ATOM 488 C VAL A 35 -10.198 0.809 2.708 1.00 0.56 C ATOM 489 O VAL A 35 -11.286 1.056 3.223 1.00 0.91 O ATOM 490 CB VAL A 35 -9.503 -0.515 4.771 1.00 0.67 C ATOM 491 CG1 VAL A 35 -8.326 -1.204 5.444 1.00 1.16 C ATOM 492 CG2 VAL A 35 -10.177 0.427 5.761 1.00 1.28 C ATOM 0 H VAL A 35 -7.984 1.465 4.822 1.00 0.62 H new ATOM 0 HA VAL A 35 -8.530 -0.510 2.871 1.00 0.58 H new ATOM 0 HB VAL A 35 -10.239 -1.256 4.459 1.00 0.67 H new ATOM 0 HG11 VAL A 35 -8.671 -1.725 6.337 1.00 1.16 H new ATOM 0 HG12 VAL A 35 -7.881 -1.921 4.754 1.00 1.16 H new ATOM 0 HG13 VAL A 35 -7.580 -0.460 5.724 1.00 1.16 H new ATOM 0 HG21 VAL A 35 -10.498 -0.136 6.638 1.00 1.28 H new ATOM 0 HG22 VAL A 35 -9.472 1.201 6.064 1.00 1.28 H new ATOM 0 HG23 VAL A 35 -11.044 0.890 5.290 1.00 1.28 H new ATOM 502 N GLY A 36 -9.937 1.022 1.432 1.00 0.47 N ATOM 503 CA GLY A 36 -10.897 1.630 0.544 1.00 0.50 C ATOM 504 C GLY A 36 -10.224 2.056 -0.737 1.00 0.53 C ATOM 505 O GLY A 36 -10.878 2.348 -1.738 1.00 0.62 O ATOM 0 H GLY A 36 -9.053 0.777 0.987 1.00 0.47 H new ATOM 0 HA2 GLY A 36 -11.699 0.925 0.325 1.00 0.50 H new ATOM 0 HA3 GLY A 36 -11.355 2.493 1.027 1.00 0.50 H new ATOM 509 N TYR A 37 -8.893 2.079 -0.699 1.00 0.54 N ATOM 510 CA TYR A 37 -8.097 2.350 -1.882 1.00 0.60 C ATOM 511 C TYR A 37 -6.865 1.452 -1.911 1.00 0.57 C ATOM 512 O TYR A 37 -5.984 1.582 -1.056 1.00 0.65 O ATOM 513 CB TYR A 37 -7.630 3.811 -1.923 1.00 0.75 C ATOM 514 CG TYR A 37 -8.733 4.845 -1.957 1.00 0.83 C ATOM 515 CD1 TYR A 37 -9.539 4.979 -3.077 1.00 0.99 C ATOM 516 CD2 TYR A 37 -8.979 5.671 -0.869 1.00 0.83 C ATOM 517 CE1 TYR A 37 -10.562 5.904 -3.114 1.00 1.13 C ATOM 518 CE2 TYR A 37 -9.999 6.603 -0.899 1.00 0.94 C ATOM 519 CZ TYR A 37 -10.729 6.776 -2.018 1.00 1.09 C ATOM 520 OH TYR A 37 -11.810 7.630 -2.059 1.00 1.24 O ATOM 0 H TYR A 37 -8.346 1.912 0.146 1.00 0.54 H new ATOM 0 HA TYR A 37 -8.731 2.152 -2.746 1.00 0.60 H new ATOM 0 HB2 TYR A 37 -7.006 3.999 -1.050 1.00 0.75 H new ATOM 0 HB3 TYR A 37 -6.999 3.948 -2.801 1.00 0.75 H new ATOM 0 HD1 TYR A 37 -9.363 4.348 -3.936 1.00 0.99 H new ATOM 0 HD2 TYR A 37 -8.364 5.584 0.014 1.00 0.83 H new ATOM 0 HE1 TYR A 37 -11.223 5.959 -3.966 1.00 1.13 H new ATOM 0 HE2 TYR A 37 -10.212 7.195 -0.021 1.00 0.94 H new ATOM 0 HH TYR A 37 -11.822 8.182 -1.249 1.00 1.24 H new ATOM 530 N ILE A 38 -6.814 0.517 -2.856 1.00 0.54 N ATOM 531 CA ILE A 38 -5.565 -0.166 -3.176 1.00 0.58 C ATOM 532 C ILE A 38 -5.526 -0.551 -4.659 1.00 0.67 C ATOM 533 O ILE A 38 -6.417 -1.194 -5.177 1.00 0.80 O ATOM 534 CB ILE A 38 -5.289 -1.374 -2.242 1.00 0.68 C ATOM 535 CG1 ILE A 38 -3.820 -1.358 -1.801 1.00 0.91 C ATOM 536 CG2 ILE A 38 -5.638 -2.712 -2.878 1.00 1.04 C ATOM 537 CD1 ILE A 38 -2.829 -1.647 -2.913 1.00 1.42 C ATOM 0 H ILE A 38 -7.617 0.217 -3.409 1.00 0.54 H new ATOM 0 HA ILE A 38 -4.750 0.535 -2.993 1.00 0.58 H new ATOM 0 HB ILE A 38 -5.941 -1.267 -1.375 1.00 0.68 H new ATOM 0 HG12 ILE A 38 -3.592 -0.382 -1.373 1.00 0.91 H new ATOM 0 HG13 ILE A 38 -3.683 -2.094 -1.008 1.00 0.91 H new ATOM 0 HG21 ILE A 38 -5.422 -3.516 -2.175 1.00 1.04 H new ATOM 0 HG22 ILE A 38 -6.697 -2.728 -3.134 1.00 1.04 H new ATOM 0 HG23 ILE A 38 -5.044 -2.851 -3.782 1.00 1.04 H new ATOM 0 HD11 ILE A 38 -1.815 -1.616 -2.514 1.00 1.42 H new ATOM 0 HD12 ILE A 38 -3.026 -2.636 -3.328 1.00 1.42 H new ATOM 0 HD13 ILE A 38 -2.933 -0.897 -3.697 1.00 1.42 H new ATOM 549 N GLY A 39 -4.537 -0.039 -5.358 1.00 0.67 N ATOM 550 CA GLY A 39 -4.354 -0.368 -6.756 1.00 0.81 C ATOM 551 C GLY A 39 -3.009 0.111 -7.215 1.00 0.74 C ATOM 552 O GLY A 39 -2.821 1.321 -7.377 1.00 0.68 O ATOM 0 H GLY A 39 -3.845 0.609 -4.981 1.00 0.67 H new ATOM 0 HA2 GLY A 39 -4.436 -1.445 -6.900 1.00 0.81 H new ATOM 0 HA3 GLY A 39 -5.139 0.094 -7.354 1.00 0.81 H new ATOM 556 N GLU A 40 -2.059 -0.821 -7.337 1.00 0.85 N ATOM 557 CA GLU A 40 -0.662 -0.511 -7.614 1.00 0.84 C ATOM 558 C GLU A 40 -0.042 0.009 -6.343 1.00 0.83 C ATOM 559 O GLU A 40 1.025 -0.423 -5.910 1.00 1.04 O ATOM 560 CB GLU A 40 -0.501 0.509 -8.753 1.00 0.81 C ATOM 561 CG GLU A 40 0.891 1.117 -8.834 1.00 0.89 C ATOM 562 CD GLU A 40 0.962 2.286 -9.794 1.00 1.55 C ATOM 563 OE1 GLU A 40 -0.100 2.811 -10.192 1.00 1.93 O ATOM 564 OE2 GLU A 40 2.088 2.706 -10.134 1.00 2.26 O1- ATOM 0 H GLU A 40 -2.245 -1.820 -7.245 1.00 0.85 H new ATOM 0 HA GLU A 40 -0.158 -1.418 -7.948 1.00 0.84 H new ATOM 0 HB2 GLU A 40 -0.731 0.022 -9.701 1.00 0.81 H new ATOM 0 HB3 GLU A 40 -1.230 1.308 -8.620 1.00 0.81 H new ATOM 0 HG2 GLU A 40 1.197 1.448 -7.842 1.00 0.89 H new ATOM 0 HG3 GLU A 40 1.600 0.351 -9.147 1.00 0.89 H new ATOM 571 N ARG A 41 -0.758 0.930 -5.743 1.00 0.76 N ATOM 572 CA ARG A 41 -0.365 1.511 -4.493 1.00 0.98 C ATOM 573 C ARG A 41 -1.557 1.882 -3.623 1.00 1.11 C ATOM 574 O ARG A 41 -1.463 1.788 -2.404 1.00 1.84 O ATOM 575 CB ARG A 41 0.576 2.685 -4.751 1.00 1.09 C ATOM 576 CG ARG A 41 0.499 3.269 -6.159 1.00 1.19 C ATOM 577 CD ARG A 41 -0.720 4.137 -6.416 1.00 1.09 C ATOM 578 NE ARG A 41 -0.912 4.320 -7.855 1.00 1.27 N ATOM 579 CZ ARG A 41 -1.083 5.491 -8.466 1.00 1.66 C ATOM 580 NH1 ARG A 41 -1.140 6.617 -7.769 1.00 2.28 N1+ ATOM 581 NH2 ARG A 41 -1.188 5.526 -9.785 1.00 2.14 N ATOM 0 H ARG A 41 -1.634 1.296 -6.115 1.00 0.76 H new ATOM 0 HA ARG A 41 0.178 0.763 -3.915 1.00 0.98 H new ATOM 0 HB2 ARG A 41 0.355 3.474 -4.033 1.00 1.09 H new ATOM 0 HB3 ARG A 41 1.599 2.360 -4.563 1.00 1.09 H new ATOM 0 HG2 ARG A 41 1.396 3.861 -6.342 1.00 1.19 H new ATOM 0 HG3 ARG A 41 0.505 2.450 -6.879 1.00 1.19 H new ATOM 0 HD2 ARG A 41 -1.605 3.674 -5.979 1.00 1.09 H new ATOM 0 HD3 ARG A 41 -0.595 5.106 -5.932 1.00 1.09 H new ATOM 0 HE ARG A 41 -0.915 3.483 -8.438 1.00 1.27 H new ATOM 0 HH11 ARG A 41 -1.053 6.593 -6.753 1.00 2.28 H new ATOM 0 HH12 ARG A 41 -1.271 7.508 -8.249 1.00 2.28 H new ATOM 0 HH21 ARG A 41 -1.138 4.661 -10.324 1.00 2.14 H new ATOM 0 HH22 ARG A 41 -1.319 6.418 -10.263 1.00 2.14 H new ATOM 595 N CYS A 42 -2.680 2.241 -4.253 1.00 0.80 N ATOM 596 CA CYS A 42 -3.922 2.546 -3.552 1.00 0.87 C ATOM 597 C CYS A 42 -4.831 3.403 -4.390 1.00 0.83 C ATOM 598 O CYS A 42 -4.611 4.604 -4.524 1.00 1.12 O ATOM 599 CB CYS A 42 -3.723 3.224 -2.199 1.00 1.23 C ATOM 600 SG CYS A 42 -2.790 4.782 -2.228 1.00 1.78 S ATOM 0 H CYS A 42 -2.749 2.327 -5.267 1.00 0.80 H new ATOM 0 HA CYS A 42 -4.379 1.573 -3.369 1.00 0.87 H new ATOM 0 HB2 CYS A 42 -4.703 3.417 -1.762 1.00 1.23 H new ATOM 0 HB3 CYS A 42 -3.210 2.527 -1.536 1.00 1.23 H new ATOM 605 N GLN A 43 -5.853 2.773 -4.955 1.00 0.66 N ATOM 606 CA GLN A 43 -6.891 3.520 -5.661 1.00 0.81 C ATOM 607 C GLN A 43 -7.995 2.609 -6.185 1.00 0.77 C ATOM 608 O GLN A 43 -8.781 3.010 -7.044 1.00 0.91 O ATOM 609 CB GLN A 43 -6.282 4.347 -6.800 1.00 1.02 C ATOM 610 CG GLN A 43 -5.657 3.520 -7.914 1.00 1.32 C ATOM 611 CD GLN A 43 -5.070 4.378 -9.018 1.00 1.59 C ATOM 612 OE1 GLN A 43 -5.517 5.497 -9.257 1.00 2.23 O ATOM 613 NE2 GLN A 43 -4.080 3.848 -9.718 1.00 1.80 N ATOM 0 H GLN A 43 -5.987 1.762 -4.940 1.00 0.66 H new ATOM 0 HA GLN A 43 -7.348 4.200 -4.942 1.00 0.81 H new ATOM 0 HB2 GLN A 43 -7.059 4.981 -7.227 1.00 1.02 H new ATOM 0 HB3 GLN A 43 -5.522 5.009 -6.385 1.00 1.02 H new ATOM 0 HG2 GLN A 43 -4.874 2.887 -7.496 1.00 1.32 H new ATOM 0 HG3 GLN A 43 -6.412 2.857 -8.337 1.00 1.32 H new ATOM 0 HE21 GLN A 43 -3.736 2.915 -9.489 1.00 1.80 H new ATOM 0 HE22 GLN A 43 -3.661 4.372 -10.486 1.00 1.80 H new ATOM 622 N TYR A 44 -8.069 1.388 -5.663 1.00 0.69 N ATOM 623 CA TYR A 44 -9.092 0.453 -6.071 1.00 0.80 C ATOM 624 C TYR A 44 -9.541 -0.370 -4.894 1.00 0.68 C ATOM 625 O TYR A 44 -8.773 -1.152 -4.347 1.00 0.92 O ATOM 626 CB TYR A 44 -8.572 -0.479 -7.172 1.00 1.00 C ATOM 627 CG TYR A 44 -8.433 0.147 -8.542 1.00 1.36 C ATOM 628 CD1 TYR A 44 -9.546 0.346 -9.347 1.00 1.82 C ATOM 629 CD2 TYR A 44 -7.194 0.559 -9.022 1.00 1.88 C ATOM 630 CE1 TYR A 44 -9.431 0.936 -10.590 1.00 2.41 C ATOM 631 CE2 TYR A 44 -7.073 1.148 -10.266 1.00 2.55 C ATOM 632 CZ TYR A 44 -8.159 1.263 -11.073 1.00 2.70 C ATOM 633 OH TYR A 44 -8.084 1.929 -12.280 1.00 3.45 O ATOM 0 H TYR A 44 -7.427 1.030 -4.955 1.00 0.69 H new ATOM 0 HA TYR A 44 -9.935 1.024 -6.461 1.00 0.80 H new ATOM 0 HB2 TYR A 44 -7.599 -0.865 -6.868 1.00 1.00 H new ATOM 0 HB3 TYR A 44 -9.245 -1.333 -7.248 1.00 1.00 H new ATOM 0 HD1 TYR A 44 -10.518 0.034 -8.995 1.00 1.82 H new ATOM 0 HD2 TYR A 44 -6.313 0.416 -8.413 1.00 1.88 H new ATOM 0 HE1 TYR A 44 -10.311 1.142 -11.181 1.00 2.41 H new ATOM 0 HE2 TYR A 44 -6.114 1.517 -10.597 1.00 2.55 H new ATOM 0 HH TYR A 44 -7.145 2.098 -12.502 1.00 3.45 H new ATOM 643 N ARG A 45 -10.772 -0.161 -4.482 1.00 0.61 N ATOM 644 CA ARG A 45 -11.425 -1.082 -3.573 1.00 0.65 C ATOM 645 C ARG A 45 -10.786 -1.101 -2.189 1.00 0.50 C ATOM 646 O ARG A 45 -9.738 -0.505 -1.934 1.00 0.54 O ATOM 647 CB ARG A 45 -11.344 -2.490 -4.152 1.00 0.85 C ATOM 648 CG ARG A 45 -11.924 -2.645 -5.547 1.00 1.09 C ATOM 649 CD ARG A 45 -10.853 -3.096 -6.529 1.00 1.31 C ATOM 650 NE ARG A 45 -11.354 -3.167 -7.896 1.00 2.04 N ATOM 651 CZ ARG A 45 -10.575 -3.265 -8.974 1.00 2.68 C ATOM 652 NH1 ARG A 45 -9.256 -3.394 -8.847 1.00 2.74 N1+ ATOM 653 NH2 ARG A 45 -11.121 -3.266 -10.180 1.00 3.65 N ATOM 0 H ARG A 45 -11.342 0.638 -4.761 1.00 0.61 H new ATOM 0 HA ARG A 45 -12.456 -0.746 -3.462 1.00 0.65 H new ATOM 0 HB2 ARG A 45 -10.299 -2.798 -4.173 1.00 0.85 H new ATOM 0 HB3 ARG A 45 -11.864 -3.173 -3.481 1.00 0.85 H new ATOM 0 HG2 ARG A 45 -12.737 -3.371 -5.529 1.00 1.09 H new ATOM 0 HG3 ARG A 45 -12.350 -1.697 -5.876 1.00 1.09 H new ATOM 0 HD2 ARG A 45 -10.011 -2.405 -6.488 1.00 1.31 H new ATOM 0 HD3 ARG A 45 -10.477 -4.075 -6.230 1.00 1.31 H new ATOM 0 HE ARG A 45 -12.364 -3.140 -8.037 1.00 2.04 H new ATOM 0 HH11 ARG A 45 -8.833 -3.419 -7.919 1.00 2.74 H new ATOM 0 HH12 ARG A 45 -8.669 -3.468 -9.678 1.00 2.74 H new ATOM 0 HH21 ARG A 45 -12.133 -3.192 -10.282 1.00 3.65 H new ATOM 0 HH22 ARG A 45 -10.529 -3.341 -11.008 1.00 3.65 H new ATOM 667 N ASP A 46 -11.421 -1.844 -1.319 1.00 0.47 N ATOM 668 CA ASP A 46 -10.960 -2.031 0.039 1.00 0.48 C ATOM 669 C ASP A 46 -10.667 -3.498 0.285 1.00 0.47 C ATOM 670 O ASP A 46 -11.137 -4.082 1.262 1.00 0.53 O ATOM 671 CB ASP A 46 -11.989 -1.505 1.042 1.00 0.61 C ATOM 672 CG ASP A 46 -13.416 -1.692 0.580 1.00 1.32 C ATOM 673 OD1 ASP A 46 -13.876 -2.848 0.507 1.00 2.02 O ATOM 674 OD2 ASP A 46 -14.085 -0.687 0.302 1.00 1.89 O1- ATOM 0 H ASP A 46 -12.284 -2.344 -1.533 1.00 0.47 H new ATOM 0 HA ASP A 46 -10.041 -1.461 0.179 1.00 0.48 H new ATOM 0 HB2 ASP A 46 -11.852 -2.015 1.995 1.00 0.61 H new ATOM 0 HB3 ASP A 46 -11.806 -0.445 1.219 1.00 0.61 H new ATOM 679 N LEU A 47 -9.870 -4.076 -0.615 1.00 0.54 N ATOM 680 CA LEU A 47 -9.469 -5.482 -0.545 1.00 0.65 C ATOM 681 C LEU A 47 -9.030 -5.862 0.861 1.00 0.71 C ATOM 682 O LEU A 47 -9.361 -6.931 1.365 1.00 0.97 O ATOM 683 CB LEU A 47 -8.304 -5.766 -1.506 1.00 0.78 C ATOM 684 CG LEU A 47 -8.616 -5.682 -3.005 1.00 1.11 C ATOM 685 CD1 LEU A 47 -8.713 -4.240 -3.458 1.00 1.65 C ATOM 686 CD2 LEU A 47 -7.554 -6.415 -3.814 1.00 1.80 C ATOM 0 H LEU A 47 -9.483 -3.579 -1.417 1.00 0.54 H new ATOM 0 HA LEU A 47 -10.339 -6.074 -0.828 1.00 0.65 H new ATOM 0 HB2 LEU A 47 -7.501 -5.063 -1.285 1.00 0.78 H new ATOM 0 HB3 LEU A 47 -7.922 -6.764 -1.293 1.00 0.78 H new ATOM 0 HG LEU A 47 -9.580 -6.161 -3.175 1.00 1.11 H new ATOM 0 HD11 LEU A 47 -8.935 -4.208 -4.525 1.00 1.65 H new ATOM 0 HD12 LEU A 47 -9.508 -3.738 -2.907 1.00 1.65 H new ATOM 0 HD13 LEU A 47 -7.766 -3.735 -3.269 1.00 1.65 H new ATOM 0 HD21 LEU A 47 -7.792 -6.345 -4.875 1.00 1.80 H new ATOM 0 HD22 LEU A 47 -6.580 -5.962 -3.630 1.00 1.80 H new ATOM 0 HD23 LEU A 47 -7.529 -7.463 -3.516 1.00 1.80 H new ATOM 698 N LYS A 48 -8.327 -4.944 1.489 1.00 0.61 N ATOM 699 CA LYS A 48 -7.679 -5.190 2.765 1.00 0.74 C ATOM 700 C LYS A 48 -8.690 -5.468 3.872 1.00 0.78 C ATOM 701 O LYS A 48 -8.579 -6.463 4.583 1.00 0.96 O ATOM 702 CB LYS A 48 -6.794 -3.991 3.135 1.00 0.76 C ATOM 703 CG LYS A 48 -7.261 -2.676 2.519 1.00 0.70 C ATOM 704 CD LYS A 48 -6.654 -2.457 1.131 1.00 0.89 C ATOM 705 CE LYS A 48 -6.185 -1.020 0.896 1.00 0.88 C ATOM 706 NZ LYS A 48 -5.424 -0.484 2.053 1.00 1.99 N1+ ATOM 0 H LYS A 48 -8.187 -4.000 1.129 1.00 0.61 H new ATOM 0 HA LYS A 48 -7.060 -6.082 2.663 1.00 0.74 H new ATOM 0 HB2 LYS A 48 -6.772 -3.887 4.220 1.00 0.76 H new ATOM 0 HB3 LYS A 48 -5.772 -4.191 2.813 1.00 0.76 H new ATOM 0 HG2 LYS A 48 -8.349 -2.674 2.446 1.00 0.70 H new ATOM 0 HG3 LYS A 48 -6.984 -1.849 3.173 1.00 0.70 H new ATOM 0 HD2 LYS A 48 -5.809 -3.134 1.001 1.00 0.89 H new ATOM 0 HD3 LYS A 48 -7.393 -2.719 0.373 1.00 0.89 H new ATOM 0 HE2 LYS A 48 -5.560 -0.985 0.004 1.00 0.88 H new ATOM 0 HE3 LYS A 48 -7.049 -0.384 0.705 1.00 0.88 H new ATOM 0 HZ1 LYS A 48 -4.983 0.420 1.790 1.00 1.99 H new ATOM 0 HZ2 LYS A 48 -6.070 -0.334 2.854 1.00 1.99 H new ATOM 0 HZ3 LYS A 48 -4.685 -1.163 2.327 1.00 1.99 H new ATOM 720 N TRP A 49 -9.655 -4.578 4.036 1.00 0.68 N ATOM 721 CA TRP A 49 -10.638 -4.725 5.102 1.00 0.79 C ATOM 722 C TRP A 49 -11.952 -5.331 4.618 1.00 0.77 C ATOM 723 O TRP A 49 -12.408 -6.338 5.144 1.00 0.93 O ATOM 724 CB TRP A 49 -10.906 -3.378 5.778 1.00 0.87 C ATOM 725 CG TRP A 49 -11.998 -3.425 6.804 1.00 1.56 C ATOM 726 CD1 TRP A 49 -12.024 -4.169 7.949 1.00 2.49 C ATOM 727 CD2 TRP A 49 -13.229 -2.690 6.774 1.00 2.15 C ATOM 728 NE1 TRP A 49 -13.196 -3.947 8.628 1.00 3.08 N ATOM 729 CE2 TRP A 49 -13.952 -3.045 7.927 1.00 2.86 C ATOM 730 CE3 TRP A 49 -13.788 -1.768 5.883 1.00 2.83 C ATOM 731 CZ2 TRP A 49 -15.205 -2.512 8.212 1.00 3.65 C ATOM 732 CZ3 TRP A 49 -15.033 -1.240 6.168 1.00 3.81 C ATOM 733 CH2 TRP A 49 -15.729 -1.614 7.324 1.00 4.04 C ATOM 0 H TRP A 49 -9.780 -3.752 3.451 1.00 0.68 H new ATOM 0 HA TRP A 49 -10.208 -5.419 5.824 1.00 0.79 H new ATOM 0 HB2 TRP A 49 -9.988 -3.031 6.253 1.00 0.87 H new ATOM 0 HB3 TRP A 49 -11.168 -2.644 5.015 1.00 0.87 H new ATOM 0 HD1 TRP A 49 -11.238 -4.835 8.273 1.00 2.49 H new ATOM 0 HE1 TRP A 49 -13.461 -4.383 9.511 1.00 3.08 H new ATOM 0 HE3 TRP A 49 -13.257 -1.474 4.990 1.00 2.83 H new ATOM 0 HZ2 TRP A 49 -15.745 -2.797 9.103 1.00 3.65 H new ATOM 0 HZ3 TRP A 49 -15.476 -0.527 5.488 1.00 3.81 H new ATOM 0 HH2 TRP A 49 -16.700 -1.184 7.518 1.00 4.04 H new ATOM 744 N TRP A 50 -12.576 -4.692 3.646 1.00 0.65 N ATOM 745 CA TRP A 50 -13.973 -4.970 3.350 1.00 0.74 C ATOM 746 C TRP A 50 -14.170 -5.900 2.153 1.00 0.74 C ATOM 747 O TRP A 50 -15.030 -6.778 2.187 1.00 0.95 O ATOM 748 CB TRP A 50 -14.724 -3.658 3.150 1.00 0.78 C ATOM 749 CG TRP A 50 -16.213 -3.805 3.171 1.00 1.19 C ATOM 750 CD1 TRP A 50 -17.083 -3.483 2.171 1.00 2.04 C ATOM 751 CD2 TRP A 50 -17.011 -4.316 4.247 1.00 1.52 C ATOM 752 NE1 TRP A 50 -18.370 -3.756 2.561 1.00 2.43 N ATOM 753 CE2 TRP A 50 -18.353 -4.270 3.829 1.00 2.06 C ATOM 754 CE3 TRP A 50 -16.720 -4.808 5.523 1.00 2.11 C ATOM 755 CZ2 TRP A 50 -19.402 -4.695 4.639 1.00 2.58 C ATOM 756 CZ3 TRP A 50 -17.763 -5.229 6.327 1.00 2.81 C ATOM 757 CH2 TRP A 50 -19.089 -5.170 5.881 1.00 2.86 C ATOM 0 H TRP A 50 -12.145 -3.984 3.052 1.00 0.65 H new ATOM 0 HA TRP A 50 -14.382 -5.504 4.207 1.00 0.74 H new ATOM 0 HB2 TRP A 50 -14.426 -2.957 3.930 1.00 0.78 H new ATOM 0 HB3 TRP A 50 -14.425 -3.220 2.198 1.00 0.78 H new ATOM 0 HD1 TRP A 50 -16.800 -3.073 1.213 1.00 2.04 H new ATOM 0 HE1 TRP A 50 -19.205 -3.601 1.996 1.00 2.43 H new ATOM 0 HE3 TRP A 50 -15.700 -4.858 5.874 1.00 2.11 H new ATOM 0 HZ2 TRP A 50 -20.426 -4.651 4.298 1.00 2.58 H new ATOM 0 HZ3 TRP A 50 -17.552 -5.610 7.315 1.00 2.81 H new ATOM 0 HH2 TRP A 50 -19.881 -5.507 6.533 1.00 2.86 H new ATOM 768 N GLU A 51 -13.394 -5.707 1.089 1.00 0.59 N ATOM 769 CA GLU A 51 -13.616 -6.449 -0.149 1.00 0.67 C ATOM 770 C GLU A 51 -13.229 -7.905 -0.005 1.00 0.78 C ATOM 771 O GLU A 51 -14.047 -8.800 -0.221 1.00 0.93 O ATOM 772 CB GLU A 51 -12.844 -5.832 -1.318 1.00 0.66 C ATOM 773 CG GLU A 51 -13.446 -4.545 -1.824 1.00 0.69 C ATOM 774 CD GLU A 51 -14.845 -4.729 -2.379 1.00 0.89 C ATOM 775 OE1 GLU A 51 -14.982 -5.142 -3.547 1.00 1.26 O ATOM 776 OE2 GLU A 51 -15.820 -4.459 -1.647 1.00 1.35 O1- ATOM 0 H GLU A 51 -12.614 -5.050 1.058 1.00 0.59 H new ATOM 0 HA GLU A 51 -14.684 -6.389 -0.359 1.00 0.67 H new ATOM 0 HB2 GLU A 51 -11.816 -5.645 -1.006 1.00 0.66 H new ATOM 0 HB3 GLU A 51 -12.803 -6.551 -2.136 1.00 0.66 H new ATOM 0 HG2 GLU A 51 -13.475 -3.819 -1.012 1.00 0.69 H new ATOM 0 HG3 GLU A 51 -12.804 -4.129 -2.600 1.00 0.69 H new ATOM 783 N LEU A 52 -11.982 -8.141 0.356 1.00 0.77 N ATOM 784 CA LEU A 52 -11.468 -9.497 0.427 1.00 0.94 C ATOM 785 C LEU A 52 -11.573 -10.045 1.825 1.00 1.07 C ATOM 786 O LEU A 52 -11.906 -11.212 2.018 1.00 1.21 O ATOM 787 CB LEU A 52 -10.016 -9.545 -0.011 1.00 0.99 C ATOM 788 CG LEU A 52 -9.717 -8.878 -1.343 1.00 0.96 C ATOM 789 CD1 LEU A 52 -8.265 -9.111 -1.723 1.00 1.11 C ATOM 790 CD2 LEU A 52 -10.641 -9.395 -2.435 1.00 1.06 C ATOM 0 H LEU A 52 -11.309 -7.416 0.604 1.00 0.77 H new ATOM 0 HA LEU A 52 -12.073 -10.108 -0.244 1.00 0.94 H new ATOM 0 HB2 LEU A 52 -9.406 -9.072 0.758 1.00 0.99 H new ATOM 0 HB3 LEU A 52 -9.705 -10.588 -0.068 1.00 0.99 H new ATOM 0 HG LEU A 52 -9.891 -7.807 -1.238 1.00 0.96 H new ATOM 0 HD11 LEU A 52 -8.057 -8.630 -2.679 1.00 1.11 H new ATOM 0 HD12 LEU A 52 -7.616 -8.689 -0.956 1.00 1.11 H new ATOM 0 HD13 LEU A 52 -8.078 -10.182 -1.807 1.00 1.11 H new ATOM 0 HD21 LEU A 52 -10.404 -8.900 -3.377 1.00 1.06 H new ATOM 0 HD22 LEU A 52 -10.506 -10.471 -2.547 1.00 1.06 H new ATOM 0 HD23 LEU A 52 -11.676 -9.185 -2.165 1.00 1.06 H new ATOM 802 N ARG A 53 -11.273 -9.212 2.802 1.00 1.07 N ATOM 803 CA ARG A 53 -11.256 -9.688 4.183 1.00 1.33 C ATOM 804 C ARG A 53 -12.675 -9.956 4.684 1.00 1.96 C ATOM 805 O ARG A 53 -13.373 -8.997 5.056 1.00 2.76 O ATOM 806 CB ARG A 53 -10.531 -8.705 5.097 1.00 1.61 C ATOM 807 CG ARG A 53 -10.418 -9.173 6.539 1.00 2.11 C ATOM 808 CD ARG A 53 -9.651 -10.483 6.655 1.00 2.68 C ATOM 809 NE ARG A 53 -8.238 -10.341 6.300 1.00 3.40 N ATOM 810 CZ ARG A 53 -7.304 -11.255 6.571 1.00 4.25 C ATOM 811 NH1 ARG A 53 -7.626 -12.377 7.203 1.00 4.59 N1+ ATOM 812 NH2 ARG A 53 -6.046 -11.045 6.206 1.00 5.09 N ATOM 813 OXT ARG A 53 -13.083 -11.135 4.692 1.00 2.40 O ATOM 0 H ARG A 53 -11.042 -8.226 2.678 1.00 1.07 H new ATOM 0 HA ARG A 53 -10.706 -10.629 4.205 1.00 1.33 H new ATOM 0 HB2 ARG A 53 -9.530 -8.528 4.703 1.00 1.61 H new ATOM 0 HB3 ARG A 53 -11.055 -7.750 5.075 1.00 1.61 H new ATOM 0 HG2 ARG A 53 -9.918 -8.406 7.131 1.00 2.11 H new ATOM 0 HG3 ARG A 53 -11.416 -9.299 6.959 1.00 2.11 H new ATOM 0 HD2 ARG A 53 -9.730 -10.857 7.676 1.00 2.68 H new ATOM 0 HD3 ARG A 53 -10.112 -11.228 6.007 1.00 2.68 H new ATOM 0 HE ARG A 53 -7.949 -9.491 5.816 1.00 3.40 H new ATOM 0 HH11 ARG A 53 -8.592 -12.545 7.484 1.00 4.59 H new ATOM 0 HH12 ARG A 53 -6.907 -13.072 7.407 1.00 4.59 H new ATOM 0 HH21 ARG A 53 -5.793 -10.185 5.719 1.00 5.09 H new ATOM 0 HH22 ARG A 53 -5.332 -11.743 6.413 1.00 5.09 H new