USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 365 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 10 CYS SG : rot 88:sc= 0.318 USER MOD Set 1.2: A 13 CYS SG : rot -136:sc= -0.821 USER MOD Set 1.3: A 43 CYS SG : rot 134:sc= -0.241 USER MOD Set 1.4: A 46 CYS SG : rot -75:sc= -1.6 USER MOD Set 1.5: A 48 SER OG : rot 107:sc= -0.596 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot -144:sc= -0.15 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -159:sc= -0.293 (180deg=-0.926) USER MOD Single : A 32 THR OG1 : rot 94:sc= 1.72 USER MOD Single : A 38 SER OG : rot 180:sc= 0.0178 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -119:sc= 0.424 (180deg=-0.4) USER MOD Single : A 51 ASN : amide:sc= -0.0458 K(o=-0.046,f=-0.77) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.953 F(o=-4.9,f=-0.95) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 7 -13.200 -14.568 8.767 1.00 0.00 N ATOM 89 CA LYS A 7 -12.370 -14.384 7.542 1.00 0.00 C ATOM 90 C LYS A 7 -11.162 -13.505 7.866 1.00 0.00 C ATOM 91 O LYS A 7 -11.304 -12.374 8.284 1.00 0.00 O ATOM 92 CB LYS A 7 -13.289 -13.684 6.541 1.00 0.00 C ATOM 93 CG LYS A 7 -13.989 -14.728 5.669 1.00 0.00 C ATOM 94 CD LYS A 7 -15.147 -14.068 4.917 1.00 0.00 C ATOM 95 CE LYS A 7 -16.245 -15.104 4.662 1.00 0.00 C ATOM 96 NZ LYS A 7 -16.898 -14.666 3.395 1.00 0.00 N ATOM 0 HA LYS A 7 -11.989 -15.327 7.150 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -14.028 -13.083 7.070 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -12.711 -13.002 5.917 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.281 -15.161 4.962 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -14.361 -15.544 6.288 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -15.545 -13.236 5.498 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -14.793 -13.657 3.972 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -15.828 -16.106 4.566 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -16.959 -15.134 5.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -17.663 -15.327 3.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -17.291 -13.711 3.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -16.195 -14.654 2.628 1.00 0.00 H new ATOM 110 N TYR A 8 -9.976 -14.012 7.686 1.00 0.00 N ATOM 111 CA TYR A 8 -8.770 -13.192 7.998 1.00 0.00 C ATOM 112 C TYR A 8 -8.011 -12.850 6.716 1.00 0.00 C ATOM 113 O TYR A 8 -8.028 -13.593 5.756 1.00 0.00 O ATOM 114 CB TYR A 8 -7.914 -14.071 8.910 1.00 0.00 C ATOM 115 CG TYR A 8 -8.441 -13.998 10.323 1.00 0.00 C ATOM 116 CD1 TYR A 8 -9.755 -14.394 10.600 1.00 0.00 C ATOM 117 CD2 TYR A 8 -7.617 -13.538 11.358 1.00 0.00 C ATOM 118 CE1 TYR A 8 -10.247 -14.332 11.908 1.00 0.00 C ATOM 119 CE2 TYR A 8 -8.110 -13.474 12.668 1.00 0.00 C ATOM 120 CZ TYR A 8 -9.425 -13.873 12.943 1.00 0.00 C ATOM 121 OH TYR A 8 -9.909 -13.814 14.234 1.00 0.00 O ATOM 0 H TYR A 8 -9.788 -14.952 7.339 1.00 0.00 H new ATOM 0 HA TYR A 8 -9.030 -12.246 8.472 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -7.930 -15.102 8.558 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -6.876 -13.740 8.881 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -10.390 -14.748 9.802 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.603 -13.233 11.147 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -11.261 -14.638 12.119 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.476 -13.117 13.466 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.210 -13.474 14.830 1.00 0.00 H new ATOM 131 N GLU A 9 -7.346 -11.729 6.694 1.00 0.00 N ATOM 132 CA GLU A 9 -6.589 -11.343 5.472 1.00 0.00 C ATOM 133 C GLU A 9 -5.101 -11.178 5.791 1.00 0.00 C ATOM 134 O GLU A 9 -4.729 -10.627 6.806 1.00 0.00 O ATOM 135 CB GLU A 9 -7.198 -10.012 5.033 1.00 0.00 C ATOM 136 CG GLU A 9 -6.474 -9.508 3.783 1.00 0.00 C ATOM 137 CD GLU A 9 -7.069 -8.166 3.354 1.00 0.00 C ATOM 138 OE1 GLU A 9 -7.011 -7.236 4.142 1.00 0.00 O ATOM 139 OE2 GLU A 9 -7.572 -8.090 2.245 1.00 0.00 O ATOM 0 H GLU A 9 -7.294 -11.065 7.467 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.657 -12.100 4.691 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.261 -10.137 4.825 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -7.114 -9.279 5.835 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.409 -9.397 3.987 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -6.570 -10.235 2.976 1.00 0.00 H new ATOM 146 N CYS A 10 -4.247 -11.651 4.923 1.00 0.00 N ATOM 147 CA CYS A 10 -2.784 -11.521 5.168 1.00 0.00 C ATOM 148 C CYS A 10 -2.320 -10.099 4.862 1.00 0.00 C ATOM 149 O CYS A 10 -2.279 -9.686 3.720 1.00 0.00 O ATOM 150 CB CYS A 10 -2.126 -12.487 4.186 1.00 0.00 C ATOM 151 SG CYS A 10 -0.472 -12.933 4.766 1.00 0.00 S ATOM 0 H CYS A 10 -4.501 -12.122 4.055 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.529 -11.738 6.205 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.737 -13.384 4.081 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.062 -12.028 3.200 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.552 -13.963 5.555 1.00 0.00 H new ATOM 156 N GLU A 11 -1.945 -9.357 5.861 1.00 0.00 N ATOM 157 CA GLU A 11 -1.458 -7.975 5.601 1.00 0.00 C ATOM 158 C GLU A 11 -0.118 -8.034 4.856 1.00 0.00 C ATOM 159 O GLU A 11 0.380 -7.037 4.373 1.00 0.00 O ATOM 160 CB GLU A 11 -1.270 -7.354 6.982 1.00 0.00 C ATOM 161 CG GLU A 11 -2.236 -6.179 7.149 1.00 0.00 C ATOM 162 CD GLU A 11 -1.788 -5.311 8.327 1.00 0.00 C ATOM 163 OE1 GLU A 11 -1.469 -5.871 9.363 1.00 0.00 O ATOM 164 OE2 GLU A 11 -1.771 -4.101 8.174 1.00 0.00 O ATOM 0 H GLU A 11 -1.953 -9.643 6.840 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.149 -7.397 4.988 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.451 -8.100 7.756 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.242 -7.013 7.102 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.263 -5.585 6.236 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.247 -6.548 7.320 1.00 0.00 H new ATOM 171 N ALA A 12 0.476 -9.198 4.776 1.00 0.00 N ATOM 172 CA ALA A 12 1.788 -9.327 4.084 1.00 0.00 C ATOM 173 C ALA A 12 1.611 -9.497 2.568 1.00 0.00 C ATOM 174 O ALA A 12 2.347 -8.919 1.792 1.00 0.00 O ATOM 175 CB ALA A 12 2.421 -10.579 4.691 1.00 0.00 C ATOM 0 H ALA A 12 0.105 -10.066 5.163 1.00 0.00 H new ATOM 0 HA ALA A 12 2.403 -8.437 4.216 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.397 -10.750 4.236 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.541 -10.442 5.766 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.778 -11.439 4.505 1.00 0.00 H new ATOM 181 N CYS A 13 0.663 -10.289 2.128 1.00 0.00 N ATOM 182 CA CYS A 13 0.497 -10.471 0.654 1.00 0.00 C ATOM 183 C CYS A 13 -0.912 -10.072 0.193 1.00 0.00 C ATOM 184 O CYS A 13 -1.093 -9.551 -0.889 1.00 0.00 O ATOM 185 CB CYS A 13 0.792 -11.961 0.394 1.00 0.00 C ATOM 186 SG CYS A 13 -0.591 -13.004 0.930 1.00 0.00 S ATOM 0 H CYS A 13 0.009 -10.808 2.714 1.00 0.00 H new ATOM 0 HA CYS A 13 1.171 -9.829 0.087 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.979 -12.118 -0.668 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.699 -12.253 0.924 1.00 0.00 H new ATOM 0 HG CYS A 13 -0.132 -14.035 1.575 1.00 0.00 H new ATOM 191 N GLY A 14 -1.909 -10.307 0.999 1.00 0.00 N ATOM 192 CA GLY A 14 -3.295 -9.932 0.591 1.00 0.00 C ATOM 193 C GLY A 14 -4.149 -11.194 0.439 1.00 0.00 C ATOM 194 O GLY A 14 -5.156 -11.196 -0.242 1.00 0.00 O ATOM 0 H GLY A 14 -1.827 -10.740 1.919 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.737 -9.270 1.336 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.271 -9.382 -0.350 1.00 0.00 H new ATOM 198 N TYR A 15 -3.757 -12.263 1.070 1.00 0.00 N ATOM 199 CA TYR A 15 -4.542 -13.525 0.971 1.00 0.00 C ATOM 200 C TYR A 15 -5.683 -13.508 1.993 1.00 0.00 C ATOM 201 O TYR A 15 -5.642 -12.782 2.965 1.00 0.00 O ATOM 202 CB TYR A 15 -3.536 -14.635 1.292 1.00 0.00 C ATOM 203 CG TYR A 15 -4.252 -15.960 1.397 1.00 0.00 C ATOM 204 CD1 TYR A 15 -4.872 -16.325 2.598 1.00 0.00 C ATOM 205 CD2 TYR A 15 -4.297 -16.823 0.295 1.00 0.00 C ATOM 206 CE1 TYR A 15 -5.535 -17.552 2.698 1.00 0.00 C ATOM 207 CE2 TYR A 15 -4.962 -18.050 0.395 1.00 0.00 C ATOM 208 CZ TYR A 15 -5.581 -18.415 1.596 1.00 0.00 C ATOM 209 OH TYR A 15 -6.236 -19.625 1.695 1.00 0.00 O ATOM 0 H TYR A 15 -2.922 -12.318 1.654 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.998 -13.664 -0.009 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -2.774 -14.684 0.514 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -3.023 -14.414 2.228 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -4.838 -15.659 3.447 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -3.819 -16.542 -0.632 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -6.012 -17.834 3.625 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.998 -18.716 -0.455 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.174 -20.101 0.841 1.00 0.00 H new ATOM 219 N ILE A 16 -6.699 -14.298 1.779 1.00 0.00 N ATOM 220 CA ILE A 16 -7.841 -14.320 2.739 1.00 0.00 C ATOM 221 C ILE A 16 -8.052 -15.737 3.280 1.00 0.00 C ATOM 222 O ILE A 16 -8.313 -16.663 2.537 1.00 0.00 O ATOM 223 CB ILE A 16 -9.051 -13.866 1.917 1.00 0.00 C ATOM 224 CG1 ILE A 16 -8.872 -12.397 1.515 1.00 0.00 C ATOM 225 CG2 ILE A 16 -10.333 -14.024 2.744 1.00 0.00 C ATOM 226 CD1 ILE A 16 -8.922 -11.503 2.758 1.00 0.00 C ATOM 0 H ILE A 16 -6.789 -14.929 0.982 1.00 0.00 H new ATOM 0 HA ILE A 16 -7.671 -13.678 3.603 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.129 -14.481 1.021 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.920 -12.266 1.001 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -9.655 -12.105 0.815 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.189 -13.699 2.153 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.460 -15.070 3.022 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -10.262 -13.415 3.645 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.794 -10.462 2.463 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -9.885 -11.624 3.254 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.123 -11.787 3.443 1.00 0.00 H new ATOM 238 N TYR A 17 -7.948 -15.912 4.569 1.00 0.00 N ATOM 239 CA TYR A 17 -8.150 -17.268 5.153 1.00 0.00 C ATOM 240 C TYR A 17 -9.645 -17.534 5.353 1.00 0.00 C ATOM 241 O TYR A 17 -10.357 -16.738 5.933 1.00 0.00 O ATOM 242 CB TYR A 17 -7.423 -17.249 6.502 1.00 0.00 C ATOM 243 CG TYR A 17 -7.724 -18.528 7.255 1.00 0.00 C ATOM 244 CD1 TYR A 17 -7.095 -19.722 6.885 1.00 0.00 C ATOM 245 CD2 TYR A 17 -8.645 -18.519 8.311 1.00 0.00 C ATOM 246 CE1 TYR A 17 -7.385 -20.908 7.573 1.00 0.00 C ATOM 247 CE2 TYR A 17 -8.932 -19.706 8.999 1.00 0.00 C ATOM 248 CZ TYR A 17 -8.303 -20.898 8.628 1.00 0.00 C ATOM 249 OH TYR A 17 -8.588 -22.067 9.304 1.00 0.00 O ATOM 0 H TYR A 17 -7.732 -15.176 5.242 1.00 0.00 H new ATOM 0 HA TYR A 17 -7.766 -18.054 4.503 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.349 -17.150 6.347 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -7.742 -16.386 7.087 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -6.387 -19.730 6.070 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.133 -17.598 8.595 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -6.900 -21.830 7.288 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.639 -19.700 9.816 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.535 -22.077 9.555 1.00 0.00 H new ATOM 259 N GLU A 18 -10.115 -18.659 4.888 1.00 0.00 N ATOM 260 CA GLU A 18 -11.555 -18.996 5.057 1.00 0.00 C ATOM 261 C GLU A 18 -11.697 -20.147 6.064 1.00 0.00 C ATOM 262 O GLU A 18 -11.244 -21.244 5.807 1.00 0.00 O ATOM 263 CB GLU A 18 -12.022 -19.435 3.669 1.00 0.00 C ATOM 264 CG GLU A 18 -11.831 -18.282 2.680 1.00 0.00 C ATOM 265 CD GLU A 18 -11.917 -18.816 1.249 1.00 0.00 C ATOM 266 OE1 GLU A 18 -11.446 -19.917 1.018 1.00 0.00 O ATOM 267 OE2 GLU A 18 -12.454 -18.113 0.408 1.00 0.00 O ATOM 0 H GLU A 18 -9.561 -19.361 4.397 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.143 -18.160 5.435 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.456 -20.307 3.342 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -13.071 -19.730 3.702 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -12.594 -17.520 2.842 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -10.865 -17.805 2.844 1.00 0.00 H new ATOM 274 N PRO A 19 -12.312 -19.862 7.187 1.00 0.00 N ATOM 275 CA PRO A 19 -12.490 -20.903 8.230 1.00 0.00 C ATOM 276 C PRO A 19 -13.493 -21.966 7.785 1.00 0.00 C ATOM 277 O PRO A 19 -13.140 -23.104 7.543 1.00 0.00 O ATOM 278 CB PRO A 19 -13.003 -20.120 9.436 1.00 0.00 C ATOM 279 CG PRO A 19 -13.618 -18.876 8.877 1.00 0.00 C ATOM 280 CD PRO A 19 -12.898 -18.572 7.588 1.00 0.00 C ATOM 0 HA PRO A 19 -11.571 -21.449 8.445 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -13.735 -20.701 9.998 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -12.191 -19.881 10.123 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -14.684 -19.019 8.699 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -13.520 -18.048 9.579 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -13.583 -18.193 6.829 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -12.129 -17.813 7.731 1.00 0.00 H new ATOM 288 N GLU A 20 -14.736 -21.606 7.684 1.00 0.00 N ATOM 289 CA GLU A 20 -15.781 -22.589 7.260 1.00 0.00 C ATOM 290 C GLU A 20 -15.320 -23.396 6.037 1.00 0.00 C ATOM 291 O GLU A 20 -15.768 -24.502 5.811 1.00 0.00 O ATOM 292 CB GLU A 20 -17.000 -21.739 6.904 1.00 0.00 C ATOM 293 CG GLU A 20 -17.707 -21.301 8.188 1.00 0.00 C ATOM 294 CD GLU A 20 -18.366 -22.515 8.847 1.00 0.00 C ATOM 295 OE1 GLU A 20 -18.882 -23.350 8.122 1.00 0.00 O ATOM 296 OE2 GLU A 20 -18.342 -22.588 10.065 1.00 0.00 O ATOM 0 H GLU A 20 -15.083 -20.666 7.877 1.00 0.00 H new ATOM 0 HA GLU A 20 -15.993 -23.314 8.046 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -16.693 -20.866 6.329 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -17.684 -22.310 6.276 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -16.991 -20.846 8.873 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -18.458 -20.544 7.962 1.00 0.00 H new ATOM 303 N LYS A 21 -14.434 -22.852 5.246 1.00 0.00 N ATOM 304 CA LYS A 21 -13.958 -23.596 4.042 1.00 0.00 C ATOM 305 C LYS A 21 -12.696 -24.399 4.361 1.00 0.00 C ATOM 306 O LYS A 21 -12.527 -25.513 3.907 1.00 0.00 O ATOM 307 CB LYS A 21 -13.655 -22.516 3.004 1.00 0.00 C ATOM 308 CG LYS A 21 -14.056 -23.017 1.615 1.00 0.00 C ATOM 309 CD LYS A 21 -15.307 -22.269 1.147 1.00 0.00 C ATOM 310 CE LYS A 21 -15.170 -21.922 -0.336 1.00 0.00 C ATOM 311 NZ LYS A 21 -16.313 -22.615 -0.997 1.00 0.00 N ATOM 0 H LYS A 21 -14.021 -21.929 5.380 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.700 -24.312 3.689 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -14.199 -21.603 3.244 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.594 -22.268 3.021 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.240 -22.860 0.910 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.250 -24.089 1.645 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -16.192 -22.884 1.307 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.440 -21.360 1.733 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.215 -20.845 -0.496 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.215 -22.264 -0.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -16.289 -22.426 -2.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -16.240 -23.639 -0.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -17.208 -22.264 -0.600 1.00 0.00 H new ATOM 325 N GLY A 22 -11.809 -23.848 5.139 1.00 0.00 N ATOM 326 CA GLY A 22 -10.561 -24.587 5.480 1.00 0.00 C ATOM 327 C GLY A 22 -9.466 -24.243 4.468 1.00 0.00 C ATOM 328 O GLY A 22 -9.730 -24.030 3.301 1.00 0.00 O ATOM 0 H GLY A 22 -11.893 -22.920 5.553 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.235 -24.325 6.487 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.750 -25.661 5.476 1.00 0.00 H new ATOM 332 N ASP A 23 -8.237 -24.191 4.907 1.00 0.00 N ATOM 333 CA ASP A 23 -7.123 -23.866 3.975 1.00 0.00 C ATOM 334 C ASP A 23 -6.651 -25.133 3.266 1.00 0.00 C ATOM 335 O ASP A 23 -5.516 -25.546 3.401 1.00 0.00 O ATOM 336 CB ASP A 23 -6.012 -23.298 4.856 1.00 0.00 C ATOM 337 CG ASP A 23 -5.021 -22.520 3.988 1.00 0.00 C ATOM 338 OD1 ASP A 23 -4.902 -22.847 2.819 1.00 0.00 O ATOM 339 OD2 ASP A 23 -4.398 -21.608 4.507 1.00 0.00 O ATOM 0 H ASP A 23 -7.958 -24.360 5.873 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.424 -23.159 3.202 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.436 -22.644 5.618 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.499 -24.105 5.378 1.00 0.00 H new ATOM 344 N LYS A 24 -7.516 -25.757 2.517 1.00 0.00 N ATOM 345 CA LYS A 24 -7.125 -27.006 1.795 1.00 0.00 C ATOM 346 C LYS A 24 -5.790 -26.808 1.065 1.00 0.00 C ATOM 347 O LYS A 24 -5.059 -27.749 0.822 1.00 0.00 O ATOM 348 CB LYS A 24 -8.250 -27.252 0.790 1.00 0.00 C ATOM 349 CG LYS A 24 -8.917 -28.596 1.093 1.00 0.00 C ATOM 350 CD LYS A 24 -9.907 -28.425 2.245 1.00 0.00 C ATOM 351 CE LYS A 24 -11.173 -29.232 1.951 1.00 0.00 C ATOM 352 NZ LYS A 24 -12.271 -28.225 1.939 1.00 0.00 N ATOM 0 H LYS A 24 -8.480 -25.457 2.371 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.992 -27.847 2.475 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.984 -26.448 0.845 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.853 -27.251 -0.225 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.434 -28.966 0.207 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.162 -29.338 1.355 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.457 -28.761 3.179 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.155 -27.371 2.372 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.100 -29.749 0.994 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.343 -29.993 2.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.181 -28.702 2.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.108 -27.525 2.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.291 -27.744 1.017 1.00 0.00 H new ATOM 366 N PHE A 25 -5.466 -25.592 0.719 1.00 0.00 N ATOM 367 CA PHE A 25 -4.179 -25.336 0.012 1.00 0.00 C ATOM 368 C PHE A 25 -3.011 -25.419 0.999 1.00 0.00 C ATOM 369 O PHE A 25 -1.878 -25.635 0.617 1.00 0.00 O ATOM 370 CB PHE A 25 -4.307 -23.918 -0.546 1.00 0.00 C ATOM 371 CG PHE A 25 -5.421 -23.876 -1.564 1.00 0.00 C ATOM 372 CD1 PHE A 25 -5.185 -24.309 -2.875 1.00 0.00 C ATOM 373 CD2 PHE A 25 -6.687 -23.407 -1.198 1.00 0.00 C ATOM 374 CE1 PHE A 25 -6.219 -24.272 -3.819 1.00 0.00 C ATOM 375 CE2 PHE A 25 -7.721 -23.370 -2.143 1.00 0.00 C ATOM 376 CZ PHE A 25 -7.486 -23.803 -3.453 1.00 0.00 C ATOM 0 H PHE A 25 -6.037 -24.765 0.895 1.00 0.00 H new ATOM 0 HA PHE A 25 -3.987 -26.067 -0.774 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.511 -23.215 0.262 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.368 -23.611 -1.006 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.207 -24.671 -3.157 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.868 -23.073 -0.187 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -6.039 -24.606 -4.830 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -8.698 -23.008 -1.861 1.00 0.00 H new ATOM 0 HZ PHE A 25 -8.283 -23.775 -4.182 1.00 0.00 H new ATOM 386 N ALA A 26 -3.279 -25.252 2.265 1.00 0.00 N ATOM 387 CA ALA A 26 -2.185 -25.327 3.275 1.00 0.00 C ATOM 388 C ALA A 26 -2.275 -26.646 4.042 1.00 0.00 C ATOM 389 O ALA A 26 -1.276 -27.229 4.417 1.00 0.00 O ATOM 390 CB ALA A 26 -2.422 -24.142 4.211 1.00 0.00 C ATOM 0 H ALA A 26 -4.208 -25.067 2.644 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.196 -25.288 2.819 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.654 -24.130 4.984 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.378 -23.214 3.641 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.403 -24.236 4.676 1.00 0.00 H new ATOM 396 N GLY A 27 -3.466 -27.124 4.269 1.00 0.00 N ATOM 397 CA GLY A 27 -3.622 -28.412 5.002 1.00 0.00 C ATOM 398 C GLY A 27 -4.656 -28.265 6.125 1.00 0.00 C ATOM 399 O GLY A 27 -4.538 -28.881 7.166 1.00 0.00 O ATOM 0 H GLY A 27 -4.337 -26.680 3.979 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.934 -29.195 4.311 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.663 -28.719 5.420 1.00 0.00 H new ATOM 403 N ILE A 28 -5.674 -27.469 5.930 1.00 0.00 N ATOM 404 CA ILE A 28 -6.703 -27.313 6.998 1.00 0.00 C ATOM 405 C ILE A 28 -8.111 -27.508 6.405 1.00 0.00 C ATOM 406 O ILE A 28 -8.496 -26.798 5.498 1.00 0.00 O ATOM 407 CB ILE A 28 -6.521 -25.883 7.520 1.00 0.00 C ATOM 408 CG1 ILE A 28 -5.194 -25.782 8.275 1.00 0.00 C ATOM 409 CG2 ILE A 28 -7.668 -25.526 8.470 1.00 0.00 C ATOM 410 CD1 ILE A 28 -4.465 -24.507 7.851 1.00 0.00 C ATOM 0 H ILE A 28 -5.837 -26.924 5.083 1.00 0.00 H new ATOM 0 HA ILE A 28 -6.593 -28.048 7.795 1.00 0.00 H new ATOM 0 HB ILE A 28 -6.521 -25.192 6.677 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -5.374 -25.771 9.350 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.576 -26.655 8.065 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -7.533 -24.509 8.837 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -8.617 -25.597 7.938 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -7.672 -26.218 9.312 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.519 -24.433 8.388 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.272 -24.538 6.779 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -5.083 -23.640 8.084 1.00 0.00 H new ATOM 422 N PRO A 29 -8.836 -28.468 6.936 1.00 0.00 N ATOM 423 CA PRO A 29 -10.209 -28.742 6.439 1.00 0.00 C ATOM 424 C PRO A 29 -11.155 -27.602 6.836 1.00 0.00 C ATOM 425 O PRO A 29 -10.770 -26.709 7.563 1.00 0.00 O ATOM 426 CB PRO A 29 -10.593 -30.041 7.144 1.00 0.00 C ATOM 427 CG PRO A 29 -9.748 -30.071 8.376 1.00 0.00 C ATOM 428 CD PRO A 29 -8.461 -29.374 8.033 1.00 0.00 C ATOM 0 HA PRO A 29 -10.266 -28.821 5.353 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -11.654 -30.058 7.392 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -10.400 -30.907 6.511 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -10.251 -29.570 9.203 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -9.560 -31.097 8.692 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -8.063 -28.826 8.887 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -7.693 -30.082 7.723 1.00 0.00 H new ATOM 436 N PRO A 30 -12.371 -27.668 6.348 1.00 0.00 N ATOM 437 CA PRO A 30 -13.370 -26.618 6.668 1.00 0.00 C ATOM 438 C PRO A 30 -13.760 -26.694 8.142 1.00 0.00 C ATOM 439 O PRO A 30 -13.087 -27.313 8.944 1.00 0.00 O ATOM 440 CB PRO A 30 -14.557 -26.964 5.773 1.00 0.00 C ATOM 441 CG PRO A 30 -14.413 -28.424 5.510 1.00 0.00 C ATOM 442 CD PRO A 30 -12.934 -28.704 5.467 1.00 0.00 C ATOM 0 HA PRO A 30 -13.000 -25.607 6.500 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -15.504 -26.741 6.265 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -14.536 -26.390 4.847 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -14.897 -29.009 6.292 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -14.888 -28.698 4.568 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.703 -29.707 5.826 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -12.539 -28.629 4.454 1.00 0.00 H new ATOM 450 N GLY A 31 -14.845 -26.069 8.501 1.00 0.00 N ATOM 451 CA GLY A 31 -15.299 -26.093 9.925 1.00 0.00 C ATOM 452 C GLY A 31 -14.123 -25.771 10.857 1.00 0.00 C ATOM 453 O GLY A 31 -14.084 -26.201 11.993 1.00 0.00 O ATOM 0 H GLY A 31 -15.443 -25.538 7.868 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -16.099 -25.368 10.072 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -15.708 -27.073 10.168 1.00 0.00 H new ATOM 457 N THR A 32 -13.163 -25.023 10.383 1.00 0.00 N ATOM 458 CA THR A 32 -11.991 -24.682 11.242 1.00 0.00 C ATOM 459 C THR A 32 -11.795 -23.160 11.298 1.00 0.00 C ATOM 460 O THR A 32 -11.480 -22.547 10.298 1.00 0.00 O ATOM 461 CB THR A 32 -10.797 -25.347 10.555 1.00 0.00 C ATOM 462 OG1 THR A 32 -11.122 -26.694 10.243 1.00 0.00 O ATOM 463 CG2 THR A 32 -9.586 -25.315 11.487 1.00 0.00 C ATOM 0 H THR A 32 -13.139 -24.634 9.440 1.00 0.00 H new ATOM 0 HA THR A 32 -12.119 -25.023 12.269 1.00 0.00 H new ATOM 0 HB THR A 32 -10.560 -24.808 9.638 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.456 -26.745 9.323 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.736 -25.789 10.996 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.337 -24.281 11.725 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.820 -25.852 12.406 1.00 0.00 H new ATOM 471 N PRO A 33 -11.989 -22.591 12.465 1.00 0.00 N ATOM 472 CA PRO A 33 -11.826 -21.125 12.624 1.00 0.00 C ATOM 473 C PRO A 33 -10.343 -20.737 12.592 1.00 0.00 C ATOM 474 O PRO A 33 -9.485 -21.477 13.033 1.00 0.00 O ATOM 475 CB PRO A 33 -12.435 -20.839 13.992 1.00 0.00 C ATOM 476 CG PRO A 33 -12.331 -22.128 14.744 1.00 0.00 C ATOM 477 CD PRO A 33 -12.372 -23.241 13.727 1.00 0.00 C ATOM 0 HA PRO A 33 -12.302 -20.556 11.825 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -11.898 -20.040 14.503 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -13.473 -20.518 13.902 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.405 -22.165 15.318 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -13.151 -22.226 15.455 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.682 -24.044 13.987 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -13.366 -23.684 13.661 1.00 0.00 H new ATOM 485 N PHE A 34 -10.041 -19.580 12.070 1.00 0.00 N ATOM 486 CA PHE A 34 -8.618 -19.129 12.000 1.00 0.00 C ATOM 487 C PHE A 34 -7.947 -19.247 13.375 1.00 0.00 C ATOM 488 O PHE A 34 -6.772 -19.531 13.478 1.00 0.00 O ATOM 489 CB PHE A 34 -8.700 -17.664 11.548 1.00 0.00 C ATOM 490 CG PHE A 34 -7.348 -16.996 11.676 1.00 0.00 C ATOM 491 CD1 PHE A 34 -6.947 -16.461 12.906 1.00 0.00 C ATOM 492 CD2 PHE A 34 -6.500 -16.910 10.566 1.00 0.00 C ATOM 493 CE1 PHE A 34 -5.698 -15.839 13.026 1.00 0.00 C ATOM 494 CE2 PHE A 34 -5.250 -16.289 10.686 1.00 0.00 C ATOM 495 CZ PHE A 34 -4.850 -15.754 11.916 1.00 0.00 C ATOM 0 H PHE A 34 -10.720 -18.923 11.687 1.00 0.00 H new ATOM 0 HA PHE A 34 -8.020 -19.734 11.318 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -9.041 -17.614 10.514 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -9.435 -17.131 12.152 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -7.601 -16.528 13.763 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -6.809 -17.322 9.617 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -5.389 -15.425 13.975 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -4.595 -16.223 9.830 1.00 0.00 H new ATOM 0 HZ PHE A 34 -3.886 -15.275 12.008 1.00 0.00 H new ATOM 505 N VAL A 35 -8.682 -19.027 14.426 1.00 0.00 N ATOM 506 CA VAL A 35 -8.080 -19.121 15.788 1.00 0.00 C ATOM 507 C VAL A 35 -7.650 -20.561 16.093 1.00 0.00 C ATOM 508 O VAL A 35 -6.920 -20.812 17.032 1.00 0.00 O ATOM 509 CB VAL A 35 -9.190 -18.681 16.742 1.00 0.00 C ATOM 510 CG1 VAL A 35 -9.522 -17.210 16.491 1.00 0.00 C ATOM 511 CG2 VAL A 35 -10.438 -19.534 16.509 1.00 0.00 C ATOM 0 H VAL A 35 -9.673 -18.786 14.404 1.00 0.00 H new ATOM 0 HA VAL A 35 -7.187 -18.503 15.882 1.00 0.00 H new ATOM 0 HB VAL A 35 -8.854 -18.809 17.771 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -10.314 -16.895 17.171 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -8.633 -16.602 16.662 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -9.856 -17.083 15.461 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -11.227 -19.218 17.191 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -10.776 -19.411 15.480 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -10.201 -20.582 16.690 1.00 0.00 H new ATOM 521 N ASP A 36 -8.095 -21.510 15.315 1.00 0.00 N ATOM 522 CA ASP A 36 -7.707 -22.927 15.574 1.00 0.00 C ATOM 523 C ASP A 36 -6.545 -23.353 14.668 1.00 0.00 C ATOM 524 O ASP A 36 -6.064 -24.465 14.748 1.00 0.00 O ATOM 525 CB ASP A 36 -8.959 -23.743 15.251 1.00 0.00 C ATOM 526 CG ASP A 36 -8.846 -25.131 15.887 1.00 0.00 C ATOM 527 OD1 ASP A 36 -7.995 -25.303 16.745 1.00 0.00 O ATOM 528 OD2 ASP A 36 -9.614 -25.999 15.506 1.00 0.00 O ATOM 0 H ASP A 36 -8.709 -21.367 14.513 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.369 -23.073 16.600 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -9.845 -23.231 15.626 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -9.077 -23.835 14.171 1.00 0.00 H new ATOM 533 N LEU A 37 -6.086 -22.483 13.806 1.00 0.00 N ATOM 534 CA LEU A 37 -4.957 -22.858 12.907 1.00 0.00 C ATOM 535 C LEU A 37 -3.770 -23.366 13.733 1.00 0.00 C ATOM 536 O LEU A 37 -3.801 -23.363 14.947 1.00 0.00 O ATOM 537 CB LEU A 37 -4.587 -21.568 12.172 1.00 0.00 C ATOM 538 CG LEU A 37 -5.590 -21.315 11.044 1.00 0.00 C ATOM 539 CD1 LEU A 37 -5.211 -20.028 10.310 1.00 0.00 C ATOM 540 CD2 LEU A 37 -5.565 -22.489 10.062 1.00 0.00 C ATOM 0 H LEU A 37 -6.442 -21.535 13.687 1.00 0.00 H new ATOM 0 HA LEU A 37 -5.228 -23.656 12.215 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.587 -20.729 12.867 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.579 -21.645 11.765 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.592 -21.216 11.463 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -5.923 -19.845 9.506 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.229 -19.192 11.009 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -4.210 -20.129 9.892 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.280 -22.307 9.259 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.565 -22.590 9.641 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.833 -23.407 10.585 1.00 0.00 H new ATOM 552 N SER A 38 -2.726 -23.803 13.084 1.00 0.00 N ATOM 553 CA SER A 38 -1.541 -24.311 13.835 1.00 0.00 C ATOM 554 C SER A 38 -0.834 -23.155 14.548 1.00 0.00 C ATOM 555 O SER A 38 -0.899 -22.018 14.124 1.00 0.00 O ATOM 556 CB SER A 38 -0.629 -24.923 12.771 1.00 0.00 C ATOM 557 OG SER A 38 -1.398 -25.739 11.900 1.00 0.00 O ATOM 0 H SER A 38 -2.641 -23.831 12.068 1.00 0.00 H new ATOM 0 HA SER A 38 -1.816 -25.037 14.600 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.133 -24.135 12.205 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.154 -25.515 13.245 1.00 0.00 H new ATOM 0 HG SER A 38 -0.814 -26.130 11.217 1.00 0.00 H new ATOM 563 N ASP A 39 -0.159 -23.435 15.630 1.00 0.00 N ATOM 564 CA ASP A 39 0.551 -22.351 16.368 1.00 0.00 C ATOM 565 C ASP A 39 1.531 -21.631 15.437 1.00 0.00 C ATOM 566 O ASP A 39 1.897 -20.495 15.664 1.00 0.00 O ATOM 567 CB ASP A 39 1.306 -23.063 17.492 1.00 0.00 C ATOM 568 CG ASP A 39 0.955 -22.414 18.834 1.00 0.00 C ATOM 569 OD1 ASP A 39 1.264 -21.246 19.005 1.00 0.00 O ATOM 570 OD2 ASP A 39 0.385 -23.098 19.669 1.00 0.00 O ATOM 0 H ASP A 39 -0.069 -24.367 16.035 1.00 0.00 H new ATOM 0 HA ASP A 39 -0.136 -21.597 16.752 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.043 -24.121 17.508 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.380 -23.004 17.317 1.00 0.00 H new ATOM 575 N SER A 40 1.958 -22.282 14.388 1.00 0.00 N ATOM 576 CA SER A 40 2.914 -21.631 13.447 1.00 0.00 C ATOM 577 C SER A 40 2.408 -21.755 12.006 1.00 0.00 C ATOM 578 O SER A 40 3.160 -22.048 11.099 1.00 0.00 O ATOM 579 CB SER A 40 4.227 -22.394 13.623 1.00 0.00 C ATOM 580 OG SER A 40 4.861 -21.976 14.823 1.00 0.00 O ATOM 0 H SER A 40 1.687 -23.234 14.143 1.00 0.00 H new ATOM 0 HA SER A 40 3.032 -20.567 13.650 1.00 0.00 H new ATOM 0 HB2 SER A 40 4.035 -23.466 13.655 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.882 -22.213 12.771 1.00 0.00 H new ATOM 0 HG SER A 40 5.702 -22.466 14.937 1.00 0.00 H new ATOM 586 N PHE A 41 1.141 -21.530 11.792 1.00 0.00 N ATOM 587 CA PHE A 41 0.590 -21.634 10.409 1.00 0.00 C ATOM 588 C PHE A 41 1.249 -20.583 9.505 1.00 0.00 C ATOM 589 O PHE A 41 1.349 -19.423 9.853 1.00 0.00 O ATOM 590 CB PHE A 41 -0.920 -21.380 10.568 1.00 0.00 C ATOM 591 CG PHE A 41 -1.542 -21.009 9.236 1.00 0.00 C ATOM 592 CD1 PHE A 41 -1.965 -22.010 8.353 1.00 0.00 C ATOM 593 CD2 PHE A 41 -1.689 -19.661 8.888 1.00 0.00 C ATOM 594 CE1 PHE A 41 -2.536 -21.662 7.123 1.00 0.00 C ATOM 595 CE2 PHE A 41 -2.260 -19.313 7.658 1.00 0.00 C ATOM 596 CZ PHE A 41 -2.684 -20.313 6.776 1.00 0.00 C ATOM 0 H PHE A 41 0.464 -21.279 12.512 1.00 0.00 H new ATOM 0 HA PHE A 41 0.782 -22.601 9.945 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -1.404 -22.272 10.966 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -1.086 -20.579 11.288 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -1.851 -23.050 8.621 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.362 -18.889 9.569 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -2.862 -22.434 6.442 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -2.373 -18.273 7.390 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.125 -20.045 5.828 1.00 0.00 H new ATOM 606 N MET A 42 1.688 -20.984 8.344 1.00 0.00 N ATOM 607 CA MET A 42 2.329 -20.011 7.413 1.00 0.00 C ATOM 608 C MET A 42 1.427 -19.791 6.197 1.00 0.00 C ATOM 609 O MET A 42 0.713 -20.680 5.774 1.00 0.00 O ATOM 610 CB MET A 42 3.653 -20.653 6.986 1.00 0.00 C ATOM 611 CG MET A 42 4.434 -21.112 8.221 1.00 0.00 C ATOM 612 SD MET A 42 6.176 -21.342 7.781 1.00 0.00 S ATOM 613 CE MET A 42 6.402 -22.956 8.568 1.00 0.00 C ATOM 0 H MET A 42 1.631 -21.942 7.999 1.00 0.00 H new ATOM 0 HA MET A 42 2.491 -19.041 7.883 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.460 -21.503 6.331 1.00 0.00 H new ATOM 0 HB3 MET A 42 4.246 -19.938 6.415 1.00 0.00 H new ATOM 0 HG2 MET A 42 4.343 -20.373 9.017 1.00 0.00 H new ATOM 0 HG3 MET A 42 4.018 -22.044 8.602 1.00 0.00 H new ATOM 0 HE1 MET A 42 7.427 -23.294 8.417 1.00 0.00 H new ATOM 0 HE2 MET A 42 6.201 -22.871 9.636 1.00 0.00 H new ATOM 0 HE3 MET A 42 5.714 -23.676 8.126 1.00 0.00 H new ATOM 623 N CYS A 43 1.449 -18.617 5.635 1.00 0.00 N ATOM 624 CA CYS A 43 0.589 -18.343 4.449 1.00 0.00 C ATOM 625 C CYS A 43 0.910 -19.327 3.316 1.00 0.00 C ATOM 626 O CYS A 43 2.065 -19.566 3.022 1.00 0.00 O ATOM 627 CB CYS A 43 0.952 -16.923 4.021 1.00 0.00 C ATOM 628 SG CYS A 43 -0.317 -16.277 2.907 1.00 0.00 S ATOM 0 H CYS A 43 2.025 -17.834 5.944 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.471 -18.452 4.680 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.041 -16.281 4.897 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.922 -16.920 3.523 1.00 0.00 H new ATOM 0 HG CYS A 43 -0.637 -15.070 3.268 1.00 0.00 H new ATOM 633 N PRO A 44 -0.120 -19.858 2.703 1.00 0.00 N ATOM 634 CA PRO A 44 0.084 -20.807 1.584 1.00 0.00 C ATOM 635 C PRO A 44 0.490 -20.056 0.306 1.00 0.00 C ATOM 636 O PRO A 44 0.707 -20.655 -0.729 1.00 0.00 O ATOM 637 CB PRO A 44 -1.284 -21.460 1.414 1.00 0.00 C ATOM 638 CG PRO A 44 -2.264 -20.464 1.953 1.00 0.00 C ATOM 639 CD PRO A 44 -1.546 -19.636 2.988 1.00 0.00 C ATOM 0 HA PRO A 44 0.877 -21.529 1.777 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.486 -21.684 0.367 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.341 -22.403 1.958 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -2.646 -19.830 1.153 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.122 -20.971 2.395 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.809 -18.581 2.906 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -1.804 -19.951 3.999 1.00 0.00 H new ATOM 647 N ALA A 45 0.591 -18.750 0.363 1.00 0.00 N ATOM 648 CA ALA A 45 0.975 -17.980 -0.854 1.00 0.00 C ATOM 649 C ALA A 45 2.230 -17.138 -0.594 1.00 0.00 C ATOM 650 O ALA A 45 3.085 -17.009 -1.447 1.00 0.00 O ATOM 651 CB ALA A 45 -0.225 -17.079 -1.144 1.00 0.00 C ATOM 0 H ALA A 45 0.424 -18.189 1.198 1.00 0.00 H new ATOM 0 HA ALA A 45 1.211 -18.635 -1.693 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.022 -16.476 -2.029 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.108 -17.694 -1.318 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -0.402 -16.423 -0.292 1.00 0.00 H new ATOM 657 N CYS A 46 2.347 -16.558 0.569 1.00 0.00 N ATOM 658 CA CYS A 46 3.551 -15.723 0.856 1.00 0.00 C ATOM 659 C CYS A 46 4.324 -16.259 2.086 1.00 0.00 C ATOM 660 O CYS A 46 5.270 -15.652 2.546 1.00 0.00 O ATOM 661 CB CYS A 46 3.003 -14.284 1.038 1.00 0.00 C ATOM 662 SG CYS A 46 2.676 -13.872 2.774 1.00 0.00 S ATOM 0 H CYS A 46 1.668 -16.624 1.328 1.00 0.00 H new ATOM 0 HA CYS A 46 4.288 -15.748 0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.720 -13.572 0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.083 -14.175 0.464 1.00 0.00 H new ATOM 0 HG CYS A 46 1.587 -14.466 3.163 1.00 0.00 H new ATOM 667 N ARG A 47 3.945 -17.409 2.590 1.00 0.00 N ATOM 668 CA ARG A 47 4.669 -18.016 3.757 1.00 0.00 C ATOM 669 C ARG A 47 4.681 -17.101 4.991 1.00 0.00 C ATOM 670 O ARG A 47 5.420 -17.336 5.927 1.00 0.00 O ATOM 671 CB ARG A 47 6.096 -18.243 3.258 1.00 0.00 C ATOM 672 CG ARG A 47 6.502 -19.694 3.518 1.00 0.00 C ATOM 673 CD ARG A 47 7.786 -20.008 2.748 1.00 0.00 C ATOM 674 NE ARG A 47 7.951 -21.483 2.869 1.00 0.00 N ATOM 675 CZ ARG A 47 9.133 -22.020 2.739 1.00 0.00 C ATOM 676 NH1 ARG A 47 9.790 -22.414 3.794 1.00 0.00 N ATOM 677 NH2 ARG A 47 9.658 -22.159 1.552 1.00 0.00 N ATOM 0 H ARG A 47 3.160 -17.959 2.242 1.00 0.00 H new ATOM 0 HA ARG A 47 4.175 -18.932 4.080 1.00 0.00 H new ATOM 0 HB2 ARG A 47 6.160 -18.022 2.193 1.00 0.00 H new ATOM 0 HB3 ARG A 47 6.782 -17.565 3.766 1.00 0.00 H new ATOM 0 HG2 ARG A 47 6.656 -19.854 4.585 1.00 0.00 H new ATOM 0 HG3 ARG A 47 5.704 -20.368 3.206 1.00 0.00 H new ATOM 0 HD2 ARG A 47 7.706 -19.703 1.705 1.00 0.00 H new ATOM 0 HD3 ARG A 47 8.640 -19.478 3.170 1.00 0.00 H new ATOM 0 HE ARG A 47 7.140 -22.073 3.053 1.00 0.00 H new ATOM 0 HH11 ARG A 47 9.380 -22.302 4.721 1.00 0.00 H new ATOM 0 HH12 ARG A 47 10.714 -22.834 3.692 1.00 0.00 H new ATOM 0 HH21 ARG A 47 9.144 -21.848 0.728 1.00 0.00 H new ATOM 0 HH22 ARG A 47 10.582 -22.579 1.449 1.00 0.00 H new ATOM 691 N SER A 48 3.876 -16.075 5.022 1.00 0.00 N ATOM 692 CA SER A 48 3.870 -15.186 6.223 1.00 0.00 C ATOM 693 C SER A 48 3.404 -15.977 7.449 1.00 0.00 C ATOM 694 O SER A 48 2.722 -16.972 7.316 1.00 0.00 O ATOM 695 CB SER A 48 2.872 -14.073 5.907 1.00 0.00 C ATOM 696 OG SER A 48 3.555 -12.978 5.315 1.00 0.00 O ATOM 0 H SER A 48 3.228 -15.814 4.278 1.00 0.00 H new ATOM 0 HA SER A 48 4.861 -14.788 6.441 1.00 0.00 H new ATOM 0 HB2 SER A 48 2.101 -14.443 5.231 1.00 0.00 H new ATOM 0 HB3 SER A 48 2.369 -13.751 6.819 1.00 0.00 H new ATOM 0 HG SER A 48 3.345 -12.940 4.359 1.00 0.00 H new ATOM 702 N PRO A 49 3.783 -15.506 8.612 1.00 0.00 N ATOM 703 CA PRO A 49 3.382 -16.189 9.865 1.00 0.00 C ATOM 704 C PRO A 49 1.895 -15.954 10.142 1.00 0.00 C ATOM 705 O PRO A 49 1.355 -14.913 9.830 1.00 0.00 O ATOM 706 CB PRO A 49 4.246 -15.521 10.931 1.00 0.00 C ATOM 707 CG PRO A 49 4.580 -14.176 10.371 1.00 0.00 C ATOM 708 CD PRO A 49 4.607 -14.315 8.871 1.00 0.00 C ATOM 0 HA PRO A 49 3.520 -17.270 9.830 1.00 0.00 H new ATOM 0 HB2 PRO A 49 3.710 -15.433 11.876 1.00 0.00 H new ATOM 0 HB3 PRO A 49 5.147 -16.101 11.129 1.00 0.00 H new ATOM 0 HG2 PRO A 49 3.839 -13.437 10.676 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.545 -13.832 10.743 1.00 0.00 H new ATOM 0 HD2 PRO A 49 4.198 -13.432 8.380 1.00 0.00 H new ATOM 0 HD3 PRO A 49 5.624 -14.444 8.500 1.00 0.00 H new ATOM 716 N LYS A 50 1.226 -16.910 10.723 1.00 0.00 N ATOM 717 CA LYS A 50 -0.226 -16.730 11.014 1.00 0.00 C ATOM 718 C LYS A 50 -0.450 -15.446 11.810 1.00 0.00 C ATOM 719 O LYS A 50 -1.496 -14.834 11.733 1.00 0.00 O ATOM 720 CB LYS A 50 -0.621 -17.956 11.837 1.00 0.00 C ATOM 721 CG LYS A 50 -2.133 -17.952 12.063 1.00 0.00 C ATOM 722 CD LYS A 50 -2.476 -18.873 13.235 1.00 0.00 C ATOM 723 CE LYS A 50 -3.754 -18.377 13.916 1.00 0.00 C ATOM 724 NZ LYS A 50 -3.321 -17.211 14.738 1.00 0.00 N ATOM 0 H LYS A 50 1.619 -17.807 11.009 1.00 0.00 H new ATOM 0 HA LYS A 50 -0.823 -16.644 10.106 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.322 -18.867 11.318 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.099 -17.948 12.794 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -2.478 -16.939 12.270 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -2.647 -18.286 11.162 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.613 -19.895 12.881 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -1.654 -18.891 13.950 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -4.506 -18.086 13.182 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -4.199 -19.155 14.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.517 -17.402 15.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -2.301 -17.054 14.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -3.842 -16.362 14.439 1.00 0.00 H new ATOM 738 N ASN A 51 0.527 -15.020 12.559 1.00 0.00 N ATOM 739 CA ASN A 51 0.358 -13.761 13.334 1.00 0.00 C ATOM 740 C ASN A 51 0.284 -12.568 12.377 1.00 0.00 C ATOM 741 O ASN A 51 -0.068 -11.472 12.763 1.00 0.00 O ATOM 742 CB ASN A 51 1.594 -13.670 14.230 1.00 0.00 C ATOM 743 CG ASN A 51 1.192 -13.110 15.596 1.00 0.00 C ATOM 744 OD1 ASN A 51 0.237 -12.366 15.702 1.00 0.00 O ATOM 745 ND2 ASN A 51 1.886 -13.435 16.652 1.00 0.00 N ATOM 0 H ASN A 51 1.428 -15.485 12.668 1.00 0.00 H new ATOM 0 HA ASN A 51 -0.560 -13.753 13.922 1.00 0.00 H new ATOM 0 HB2 ASN A 51 2.045 -14.655 14.347 1.00 0.00 H new ATOM 0 HB3 ASN A 51 2.345 -13.029 13.768 1.00 0.00 H new ATOM 0 HD21 ASN A 51 1.627 -13.065 17.566 1.00 0.00 H new ATOM 0 HD22 ASN A 51 2.688 -14.059 16.563 1.00 0.00 H new ATOM 752 N GLN A 52 0.598 -12.777 11.124 1.00 0.00 N ATOM 753 CA GLN A 52 0.528 -11.661 10.144 1.00 0.00 C ATOM 754 C GLN A 52 -0.879 -11.584 9.535 1.00 0.00 C ATOM 755 O GLN A 52 -1.171 -10.711 8.741 1.00 0.00 O ATOM 756 CB GLN A 52 1.561 -12.013 9.072 1.00 0.00 C ATOM 757 CG GLN A 52 2.573 -10.872 8.943 1.00 0.00 C ATOM 758 CD GLN A 52 1.863 -9.619 8.429 1.00 0.00 C ATOM 759 OE1 GLN A 52 1.051 -9.717 7.414 1.00 0.00 O flip ATOM 760 NE2 GLN A 52 2.049 -8.542 8.958 1.00 0.00 N flip ATOM 0 H GLN A 52 0.899 -13.673 10.741 1.00 0.00 H new ATOM 0 HA GLN A 52 0.730 -10.692 10.600 1.00 0.00 H new ATOM 0 HB2 GLN A 52 2.073 -12.939 9.335 1.00 0.00 H new ATOM 0 HB3 GLN A 52 1.065 -12.183 8.116 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.036 -10.671 9.909 1.00 0.00 H new ATOM 0 HG3 GLN A 52 3.373 -11.156 8.259 1.00 0.00 H new ATOM 0 HE21 GLN A 52 2.685 -8.467 9.752 1.00 0.00 H new ATOM 0 HE22 GLN A 52 1.570 -7.712 8.608 1.00 0.00 H new ATOM 769 N PHE A 53 -1.756 -12.490 9.896 1.00 0.00 N ATOM 770 CA PHE A 53 -3.133 -12.446 9.324 1.00 0.00 C ATOM 771 C PHE A 53 -4.047 -11.587 10.202 1.00 0.00 C ATOM 772 O PHE A 53 -4.170 -11.809 11.390 1.00 0.00 O ATOM 773 CB PHE A 53 -3.614 -13.895 9.323 1.00 0.00 C ATOM 774 CG PHE A 53 -2.940 -14.651 8.204 1.00 0.00 C ATOM 775 CD1 PHE A 53 -1.555 -14.855 8.231 1.00 0.00 C ATOM 776 CD2 PHE A 53 -3.700 -15.148 7.139 1.00 0.00 C ATOM 777 CE1 PHE A 53 -0.931 -15.557 7.194 1.00 0.00 C ATOM 778 CE2 PHE A 53 -3.076 -15.850 6.100 1.00 0.00 C ATOM 779 CZ PHE A 53 -1.692 -16.054 6.129 1.00 0.00 C ATOM 0 H PHE A 53 -1.578 -13.249 10.554 1.00 0.00 H new ATOM 0 HA PHE A 53 -3.145 -12.010 8.325 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.388 -14.364 10.280 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -4.696 -13.929 9.199 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.968 -14.470 9.052 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.768 -14.990 7.118 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.137 -15.715 7.215 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -3.662 -16.233 5.278 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.210 -16.596 5.329 1.00 0.00 H new ATOM 789 N LYS A 54 -4.695 -10.613 9.626 1.00 0.00 N ATOM 790 CA LYS A 54 -5.609 -9.750 10.428 1.00 0.00 C ATOM 791 C LYS A 54 -7.061 -10.052 10.058 1.00 0.00 C ATOM 792 O LYS A 54 -7.406 -10.156 8.897 1.00 0.00 O ATOM 793 CB LYS A 54 -5.245 -8.314 10.048 1.00 0.00 C ATOM 794 CG LYS A 54 -6.043 -7.341 10.917 1.00 0.00 C ATOM 795 CD LYS A 54 -5.458 -7.321 12.331 1.00 0.00 C ATOM 796 CE LYS A 54 -5.140 -5.878 12.728 1.00 0.00 C ATOM 797 NZ LYS A 54 -5.157 -5.879 14.219 1.00 0.00 N ATOM 0 H LYS A 54 -4.632 -10.377 8.636 1.00 0.00 H new ATOM 0 HA LYS A 54 -5.506 -9.919 11.500 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -4.176 -8.149 10.186 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -5.461 -8.139 8.994 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -6.011 -6.341 10.485 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -7.090 -7.641 10.950 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -6.166 -7.756 13.036 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.554 -7.929 12.371 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -4.168 -5.567 12.344 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -5.879 -5.185 12.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -4.947 -4.922 14.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -6.096 -6.173 14.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -4.439 -6.543 14.574 1.00 0.00 H new ATOM 811 N SER A 55 -7.916 -10.201 11.031 1.00 0.00 N ATOM 812 CA SER A 55 -9.342 -10.505 10.722 1.00 0.00 C ATOM 813 C SER A 55 -9.986 -9.355 9.957 1.00 0.00 C ATOM 814 O SER A 55 -9.370 -8.344 9.684 1.00 0.00 O ATOM 815 CB SER A 55 -10.027 -10.680 12.073 1.00 0.00 C ATOM 816 OG SER A 55 -9.905 -9.482 12.827 1.00 0.00 O ATOM 0 H SER A 55 -7.691 -10.126 12.023 1.00 0.00 H new ATOM 0 HA SER A 55 -9.432 -11.395 10.099 1.00 0.00 H new ATOM 0 HB2 SER A 55 -11.079 -10.926 11.930 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.576 -11.511 12.616 1.00 0.00 H new ATOM 0 HG SER A 55 -10.347 -9.595 13.694 1.00 0.00 H new ATOM 822 N ILE A 56 -11.231 -9.510 9.621 1.00 0.00 N ATOM 823 CA ILE A 56 -11.951 -8.434 8.878 1.00 0.00 C ATOM 824 C ILE A 56 -13.448 -8.481 9.200 1.00 0.00 C ATOM 825 O ILE A 56 -14.248 -8.943 8.412 1.00 0.00 O ATOM 826 CB ILE A 56 -11.712 -8.736 7.398 1.00 0.00 C ATOM 827 CG1 ILE A 56 -12.207 -10.147 7.074 1.00 0.00 C ATOM 828 CG2 ILE A 56 -10.217 -8.635 7.093 1.00 0.00 C ATOM 829 CD1 ILE A 56 -13.235 -10.080 5.942 1.00 0.00 C ATOM 0 H ILE A 56 -11.788 -10.339 9.828 1.00 0.00 H new ATOM 0 HA ILE A 56 -11.596 -7.440 9.150 1.00 0.00 H new ATOM 0 HB ILE A 56 -12.257 -8.015 6.789 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -11.369 -10.780 6.782 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -12.654 -10.599 7.959 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -10.045 -8.850 6.038 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -9.867 -7.628 7.320 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -9.672 -9.355 7.703 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -13.588 -11.085 5.711 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -14.078 -9.462 6.252 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -12.773 -9.645 5.056 1.00 0.00 H new