USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 447 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 83 TYR OH : rot 70:sc= -1.39! USER MOD Set 1.2: A 117 ASN : amide:sc= 0.0533 X(o=-1.3,f=-1) USER MOD Set 1.3: A 118 THR OG1 : rot 180:sc= 0.00316 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ -170:sc= -0.0312 (180deg=-0.182) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 LYS NZ :NH3+ -152:sc= -0.202 (180deg=-0.907) USER MOD Single : A 84 ASN : amide:sc= 0.128 K(o=0.13,f=-1.9!) USER MOD Single : A 85 THR OG1 : rot -84:sc= 0.92 USER MOD Single : A 86 SER OG : rot 180:sc= 0.00547 USER MOD Single : A 92 THR OG1 : rot 13:sc= 0.825 USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD Single : A 95 ASN : amide:sc= 0 X(o=0,f=-0.00013) USER MOD Single : A 98 GLN : amide:sc= -0.0949 X(o=-0.095,f=-0.24) USER MOD Single : A 99 LYS NZ :NH3+ -144:sc= 1.18 (180deg=0.741) USER MOD Single : A 100 ASN : amide:sc= -0.175 K(o=-0.17,f=-2.2) USER MOD Single : A 103 ASN : amide:sc= -0.186 K(o=-0.19,f=-5.8!) USER MOD Single : A 105 MET CE :methyl -163:sc= -0.0954 (180deg=-0.493) USER MOD Single : A 109 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 112 LYS NZ :NH3+ 174:sc= 1.1 (180deg=1.01) USER MOD Single : A 119 LYS NZ :NH3+ -122:sc= 0.947 (180deg=0.385) USER MOD ----------------------------------------------------------------- ATOM 115 N VAL A 57 -4.799 -8.874 -2.718 1.00 0.65 N ATOM 116 CA VAL A 57 -3.536 -8.846 -3.444 1.00 0.65 C ATOM 117 C VAL A 57 -2.551 -9.826 -2.828 1.00 0.69 C ATOM 118 O VAL A 57 -2.434 -9.903 -1.607 1.00 0.68 O ATOM 119 CB VAL A 57 -2.902 -7.441 -3.400 1.00 0.57 C ATOM 120 CG1 VAL A 57 -1.777 -7.316 -4.419 1.00 0.61 C ATOM 121 CG2 VAL A 57 -3.948 -6.359 -3.605 1.00 0.56 C ATOM 0 HA VAL A 57 -3.749 -9.120 -4.477 1.00 0.65 H new ATOM 0 HB VAL A 57 -2.472 -7.302 -2.408 1.00 0.57 H new ATOM 0 HG11 VAL A 57 -1.348 -6.315 -4.366 1.00 0.61 H new ATOM 0 HG12 VAL A 57 -1.005 -8.054 -4.201 1.00 0.61 H new ATOM 0 HG13 VAL A 57 -2.172 -7.489 -5.420 1.00 0.61 H new ATOM 0 HG21 VAL A 57 -3.471 -5.380 -3.569 1.00 0.56 H new ATOM 0 HG22 VAL A 57 -4.426 -6.494 -4.575 1.00 0.56 H new ATOM 0 HG23 VAL A 57 -4.699 -6.426 -2.818 1.00 0.56 H new ATOM 131 N LEU A 58 -1.847 -10.562 -3.665 1.00 0.80 N ATOM 132 CA LEU A 58 -0.832 -11.484 -3.189 1.00 0.86 C ATOM 133 C LEU A 58 0.558 -10.898 -3.411 1.00 0.85 C ATOM 134 O LEU A 58 0.964 -10.660 -4.552 1.00 0.93 O ATOM 135 CB LEU A 58 -0.956 -12.830 -3.906 1.00 1.02 C ATOM 136 CG LEU A 58 0.008 -13.909 -3.419 1.00 1.10 C ATOM 137 CD1 LEU A 58 -0.487 -14.506 -2.114 1.00 1.08 C ATOM 138 CD2 LEU A 58 0.176 -14.989 -4.475 1.00 1.27 C ATOM 0 H LEU A 58 -1.958 -10.540 -4.679 1.00 0.80 H new ATOM 0 HA LEU A 58 -0.981 -11.643 -2.121 1.00 0.86 H new ATOM 0 HB2 LEU A 58 -1.976 -13.195 -3.789 1.00 1.02 H new ATOM 0 HB3 LEU A 58 -0.794 -12.673 -4.972 1.00 1.02 H new ATOM 0 HG LEU A 58 0.982 -13.452 -3.242 1.00 1.10 H new ATOM 0 HD11 LEU A 58 0.210 -15.274 -1.778 1.00 1.08 H new ATOM 0 HD12 LEU A 58 -0.556 -13.723 -1.359 1.00 1.08 H new ATOM 0 HD13 LEU A 58 -1.471 -14.950 -2.267 1.00 1.08 H new ATOM 0 HD21 LEU A 58 0.866 -15.750 -4.111 1.00 1.27 H new ATOM 0 HD22 LEU A 58 -0.791 -15.447 -4.684 1.00 1.27 H new ATOM 0 HD23 LEU A 58 0.573 -14.546 -5.388 1.00 1.27 H new ATOM 150 N TYR A 59 1.277 -10.650 -2.326 1.00 0.81 N ATOM 151 CA TYR A 59 2.633 -10.137 -2.412 1.00 0.83 C ATOM 152 C TYR A 59 3.597 -11.112 -1.732 1.00 0.90 C ATOM 153 O TYR A 59 3.461 -11.423 -0.544 1.00 0.87 O ATOM 154 CB TYR A 59 2.727 -8.719 -1.805 1.00 0.73 C ATOM 155 CG TYR A 59 3.048 -8.678 -0.329 1.00 0.67 C ATOM 156 CD1 TYR A 59 2.106 -9.042 0.621 1.00 0.63 C ATOM 157 CD2 TYR A 59 4.308 -8.289 0.110 1.00 0.72 C ATOM 158 CE1 TYR A 59 2.412 -9.027 1.968 1.00 0.66 C ATOM 159 CE2 TYR A 59 4.620 -8.268 1.456 1.00 0.73 C ATOM 160 CZ TYR A 59 3.668 -8.640 2.381 1.00 0.71 C ATOM 161 OH TYR A 59 3.969 -8.623 3.723 1.00 0.79 O ATOM 0 H TYR A 59 0.941 -10.797 -1.374 1.00 0.81 H new ATOM 0 HA TYR A 59 2.917 -10.052 -3.461 1.00 0.83 H new ATOM 0 HB2 TYR A 59 3.491 -8.159 -2.344 1.00 0.73 H new ATOM 0 HB3 TYR A 59 1.780 -8.205 -1.970 1.00 0.73 H new ATOM 0 HD1 TYR A 59 1.118 -9.342 0.303 1.00 0.63 H new ATOM 0 HD2 TYR A 59 5.056 -7.998 -0.613 1.00 0.72 H new ATOM 0 HE1 TYR A 59 1.669 -9.318 2.695 1.00 0.66 H new ATOM 0 HE2 TYR A 59 5.603 -7.962 1.781 1.00 0.73 H new ATOM 0 HH TYR A 59 4.895 -8.328 3.847 1.00 0.79 H new ATOM 171 N GLU A 60 4.524 -11.645 -2.521 1.00 1.03 N ATOM 172 CA GLU A 60 5.561 -12.565 -2.036 1.00 1.14 C ATOM 173 C GLU A 60 4.984 -13.754 -1.265 1.00 1.16 C ATOM 174 O GLU A 60 5.680 -14.392 -0.474 1.00 1.25 O ATOM 175 CB GLU A 60 6.555 -11.816 -1.165 1.00 1.15 C ATOM 176 CG GLU A 60 7.164 -10.622 -1.863 1.00 1.21 C ATOM 177 CD GLU A 60 8.072 -9.822 -0.958 1.00 2.02 C ATOM 178 OE1 GLU A 60 7.620 -9.398 0.127 1.00 3.04 O ATOM 179 OE2 GLU A 60 9.237 -9.589 -1.331 1.00 1.94 O ATOM 0 H GLU A 60 4.582 -11.453 -3.521 1.00 1.03 H new ATOM 0 HA GLU A 60 6.065 -12.968 -2.914 1.00 1.14 H new ATOM 0 HB2 GLU A 60 6.055 -11.483 -0.255 1.00 1.15 H new ATOM 0 HB3 GLU A 60 7.350 -12.497 -0.861 1.00 1.15 H new ATOM 0 HG2 GLU A 60 7.729 -10.962 -2.731 1.00 1.21 H new ATOM 0 HG3 GLU A 60 6.367 -9.977 -2.234 1.00 1.21 H new ATOM 186 N GLY A 61 3.715 -14.037 -1.494 1.00 1.11 N ATOM 187 CA GLY A 61 3.084 -15.179 -0.858 1.00 1.17 C ATOM 188 C GLY A 61 2.046 -14.798 0.187 1.00 1.11 C ATOM 189 O GLY A 61 1.253 -15.643 0.601 1.00 1.23 O ATOM 0 H GLY A 61 3.106 -13.498 -2.109 1.00 1.11 H new ATOM 0 HA2 GLY A 61 2.609 -15.793 -1.623 1.00 1.17 H new ATOM 0 HA3 GLY A 61 3.852 -15.793 -0.388 1.00 1.17 H new ATOM 193 N LYS A 62 2.042 -13.544 0.623 1.00 0.99 N ATOM 194 CA LYS A 62 1.055 -13.094 1.602 1.00 0.94 C ATOM 195 C LYS A 62 -0.050 -12.308 0.908 1.00 0.86 C ATOM 196 O LYS A 62 0.175 -11.698 -0.135 1.00 0.80 O ATOM 197 CB LYS A 62 1.705 -12.227 2.682 1.00 0.87 C ATOM 198 CG LYS A 62 0.824 -12.034 3.910 1.00 0.89 C ATOM 199 CD LYS A 62 1.432 -11.062 4.911 1.00 0.91 C ATOM 200 CE LYS A 62 2.777 -11.542 5.430 1.00 1.15 C ATOM 201 NZ LYS A 62 2.684 -12.879 6.072 1.00 1.52 N ATOM 0 H LYS A 62 2.701 -12.827 0.320 1.00 0.99 H new ATOM 0 HA LYS A 62 0.628 -13.976 2.080 1.00 0.94 H new ATOM 0 HB2 LYS A 62 2.647 -12.684 2.987 1.00 0.87 H new ATOM 0 HB3 LYS A 62 1.946 -11.252 2.259 1.00 0.87 H new ATOM 0 HG2 LYS A 62 -0.154 -11.667 3.599 1.00 0.89 H new ATOM 0 HG3 LYS A 62 0.663 -12.997 4.394 1.00 0.89 H new ATOM 0 HD2 LYS A 62 1.553 -10.086 4.440 1.00 0.91 H new ATOM 0 HD3 LYS A 62 0.747 -10.929 5.749 1.00 0.91 H new ATOM 0 HE2 LYS A 62 3.489 -11.585 4.606 1.00 1.15 H new ATOM 0 HE3 LYS A 62 3.166 -10.821 6.149 1.00 1.15 H new ATOM 0 HZ1 LYS A 62 3.578 -13.093 6.559 1.00 1.52 H new ATOM 0 HZ2 LYS A 62 1.906 -12.880 6.762 1.00 1.52 H new ATOM 0 HZ3 LYS A 62 2.503 -13.601 5.346 1.00 1.52 H new ATOM 215 N GLU A 63 -1.234 -12.325 1.489 1.00 0.88 N ATOM 216 CA GLU A 63 -2.387 -11.668 0.891 1.00 0.82 C ATOM 217 C GLU A 63 -2.826 -10.453 1.695 1.00 0.70 C ATOM 218 O GLU A 63 -2.865 -10.480 2.928 1.00 0.74 O ATOM 219 CB GLU A 63 -3.540 -12.655 0.757 1.00 0.98 C ATOM 220 CG GLU A 63 -3.303 -13.710 -0.304 1.00 1.11 C ATOM 221 CD GLU A 63 -4.359 -14.787 -0.291 1.00 1.37 C ATOM 222 OE1 GLU A 63 -5.454 -14.562 -0.845 1.00 1.59 O ATOM 223 OE2 GLU A 63 -4.103 -15.864 0.279 1.00 1.49 O ATOM 0 H GLU A 63 -1.426 -12.788 2.378 1.00 0.88 H new ATOM 0 HA GLU A 63 -2.093 -11.318 -0.099 1.00 0.82 H new ATOM 0 HB2 GLU A 63 -3.704 -13.145 1.717 1.00 0.98 H new ATOM 0 HB3 GLU A 63 -4.452 -12.108 0.519 1.00 0.98 H new ATOM 0 HG2 GLU A 63 -3.283 -13.236 -1.285 1.00 1.11 H new ATOM 0 HG3 GLU A 63 -2.324 -14.163 -0.149 1.00 1.11 H new ATOM 230 N PHE A 64 -3.156 -9.389 0.980 1.00 0.59 N ATOM 231 CA PHE A 64 -3.580 -8.139 1.589 1.00 0.49 C ATOM 232 C PHE A 64 -4.738 -7.519 0.827 1.00 0.47 C ATOM 233 O PHE A 64 -5.054 -7.946 -0.276 1.00 0.54 O ATOM 234 CB PHE A 64 -2.413 -7.156 1.632 1.00 0.39 C ATOM 235 CG PHE A 64 -1.634 -7.207 2.912 1.00 0.43 C ATOM 236 CD1 PHE A 64 -2.051 -6.490 4.017 1.00 0.53 C ATOM 237 CD2 PHE A 64 -0.489 -7.971 3.010 1.00 0.46 C ATOM 238 CE1 PHE A 64 -1.338 -6.538 5.198 1.00 0.63 C ATOM 239 CE2 PHE A 64 0.230 -8.021 4.188 1.00 0.56 C ATOM 240 CZ PHE A 64 -0.198 -7.305 5.282 1.00 0.64 C ATOM 0 H PHE A 64 -3.137 -9.368 -0.040 1.00 0.59 H new ATOM 0 HA PHE A 64 -3.914 -8.358 2.603 1.00 0.49 H new ATOM 0 HB2 PHE A 64 -1.742 -7.365 0.799 1.00 0.39 H new ATOM 0 HB3 PHE A 64 -2.794 -6.145 1.488 1.00 0.39 H new ATOM 0 HD1 PHE A 64 -2.944 -5.886 3.956 1.00 0.53 H new ATOM 0 HD2 PHE A 64 -0.151 -8.537 2.155 1.00 0.46 H new ATOM 0 HE1 PHE A 64 -1.674 -5.974 6.056 1.00 0.63 H new ATOM 0 HE2 PHE A 64 1.126 -8.621 4.250 1.00 0.56 H new ATOM 0 HZ PHE A 64 0.360 -7.345 6.206 1.00 0.64 H new ATOM 250 N ASP A 65 -5.369 -6.524 1.431 1.00 0.42 N ATOM 251 CA ASP A 65 -6.462 -5.789 0.788 1.00 0.42 C ATOM 252 C ASP A 65 -5.987 -5.170 -0.516 1.00 0.39 C ATOM 253 O ASP A 65 -6.343 -5.622 -1.603 1.00 0.45 O ATOM 254 CB ASP A 65 -6.987 -4.659 1.693 1.00 0.43 C ATOM 255 CG ASP A 65 -7.754 -5.130 2.911 1.00 0.66 C ATOM 256 OD1 ASP A 65 -7.270 -6.059 3.594 1.00 1.04 O ATOM 257 OD2 ASP A 65 -8.860 -4.613 3.167 1.00 1.23 O ATOM 0 H ASP A 65 -5.145 -6.201 2.372 1.00 0.42 H new ATOM 0 HA ASP A 65 -7.263 -6.504 0.600 1.00 0.42 H new ATOM 0 HB2 ASP A 65 -6.142 -4.054 2.023 1.00 0.43 H new ATOM 0 HB3 ASP A 65 -7.633 -4.009 1.102 1.00 0.43 H new ATOM 262 N TYR A 66 -5.173 -4.136 -0.387 1.00 0.33 N ATOM 263 CA TYR A 66 -4.649 -3.411 -1.529 1.00 0.33 C ATOM 264 C TYR A 66 -3.168 -3.139 -1.347 1.00 0.30 C ATOM 265 O TYR A 66 -2.796 -2.183 -0.677 1.00 0.28 O ATOM 266 CB TYR A 66 -5.360 -2.065 -1.685 1.00 0.36 C ATOM 267 CG TYR A 66 -6.797 -2.147 -2.141 1.00 0.44 C ATOM 268 CD1 TYR A 66 -7.120 -2.180 -3.492 1.00 0.61 C ATOM 269 CD2 TYR A 66 -7.836 -2.172 -1.218 1.00 0.49 C ATOM 270 CE1 TYR A 66 -8.436 -2.234 -3.907 1.00 0.75 C ATOM 271 CE2 TYR A 66 -9.153 -2.232 -1.627 1.00 0.64 C ATOM 272 CZ TYR A 66 -9.447 -2.259 -2.971 1.00 0.74 C ATOM 273 OH TYR A 66 -10.760 -2.307 -3.383 1.00 0.92 O ATOM 0 H TYR A 66 -4.857 -3.776 0.514 1.00 0.33 H new ATOM 0 HA TYR A 66 -4.814 -4.025 -2.414 1.00 0.33 H new ATOM 0 HB2 TYR A 66 -5.328 -1.542 -0.729 1.00 0.36 H new ATOM 0 HB3 TYR A 66 -4.803 -1.458 -2.399 1.00 0.36 H new ATOM 0 HD1 TYR A 66 -6.330 -2.163 -4.228 1.00 0.61 H new ATOM 0 HD2 TYR A 66 -7.609 -2.144 -0.163 1.00 0.49 H new ATOM 0 HE1 TYR A 66 -8.672 -2.257 -4.961 1.00 0.75 H new ATOM 0 HE2 TYR A 66 -9.948 -2.258 -0.896 1.00 0.64 H new ATOM 0 HH TYR A 66 -11.348 -2.320 -2.599 1.00 0.92 H new ATOM 283 N VAL A 67 -2.311 -3.972 -1.906 1.00 0.33 N ATOM 284 CA VAL A 67 -0.905 -3.636 -1.911 1.00 0.31 C ATOM 285 C VAL A 67 -0.628 -2.734 -3.108 1.00 0.33 C ATOM 286 O VAL A 67 -1.082 -3.000 -4.226 1.00 0.41 O ATOM 287 CB VAL A 67 0.041 -4.870 -1.886 1.00 0.33 C ATOM 288 CG1 VAL A 67 -0.647 -6.066 -1.248 1.00 0.36 C ATOM 289 CG2 VAL A 67 0.594 -5.216 -3.263 1.00 0.41 C ATOM 0 H VAL A 67 -2.554 -4.858 -2.349 1.00 0.33 H new ATOM 0 HA VAL A 67 -0.684 -3.110 -0.983 1.00 0.31 H new ATOM 0 HB VAL A 67 0.899 -4.599 -1.271 1.00 0.33 H new ATOM 0 HG11 VAL A 67 0.034 -6.917 -1.242 1.00 0.36 H new ATOM 0 HG12 VAL A 67 -0.930 -5.820 -0.224 1.00 0.36 H new ATOM 0 HG13 VAL A 67 -1.540 -6.320 -1.820 1.00 0.36 H new ATOM 0 HG21 VAL A 67 1.248 -6.085 -3.185 1.00 0.41 H new ATOM 0 HG22 VAL A 67 -0.230 -5.441 -3.940 1.00 0.41 H new ATOM 0 HG23 VAL A 67 1.161 -4.369 -3.651 1.00 0.41 H new ATOM 299 N PHE A 68 0.075 -1.651 -2.858 1.00 0.28 N ATOM 300 CA PHE A 68 0.327 -0.655 -3.877 1.00 0.30 C ATOM 301 C PHE A 68 1.601 -0.991 -4.626 1.00 0.27 C ATOM 302 O PHE A 68 2.552 -1.492 -4.040 1.00 0.24 O ATOM 303 CB PHE A 68 0.443 0.726 -3.226 1.00 0.30 C ATOM 304 CG PHE A 68 0.715 1.838 -4.196 1.00 0.35 C ATOM 305 CD1 PHE A 68 -0.134 2.078 -5.265 1.00 0.41 C ATOM 306 CD2 PHE A 68 1.830 2.635 -4.037 1.00 0.37 C ATOM 307 CE1 PHE A 68 0.130 3.099 -6.157 1.00 0.46 C ATOM 308 CE2 PHE A 68 2.100 3.657 -4.924 1.00 0.44 C ATOM 309 CZ PHE A 68 1.250 3.891 -5.987 1.00 0.48 C ATOM 0 H PHE A 68 0.486 -1.437 -1.949 1.00 0.28 H new ATOM 0 HA PHE A 68 -0.501 -0.646 -4.586 1.00 0.30 H new ATOM 0 HB2 PHE A 68 -0.482 0.943 -2.691 1.00 0.30 H new ATOM 0 HB3 PHE A 68 1.242 0.701 -2.485 1.00 0.30 H new ATOM 0 HD1 PHE A 68 -1.010 1.461 -5.402 1.00 0.41 H new ATOM 0 HD2 PHE A 68 2.499 2.457 -3.208 1.00 0.37 H new ATOM 0 HE1 PHE A 68 -0.538 3.278 -6.986 1.00 0.46 H new ATOM 0 HE2 PHE A 68 2.976 4.274 -4.787 1.00 0.44 H new ATOM 0 HZ PHE A 68 1.460 4.690 -6.683 1.00 0.48 H new ATOM 319 N SER A 69 1.609 -0.739 -5.918 1.00 0.32 N ATOM 320 CA SER A 69 2.771 -1.025 -6.726 1.00 0.32 C ATOM 321 C SER A 69 3.563 0.251 -6.947 1.00 0.36 C ATOM 322 O SER A 69 3.084 1.210 -7.557 1.00 0.44 O ATOM 323 CB SER A 69 2.346 -1.663 -8.052 1.00 0.42 C ATOM 324 OG SER A 69 3.430 -1.783 -8.959 1.00 1.38 O ATOM 0 H SER A 69 0.823 -0.337 -6.429 1.00 0.32 H new ATOM 0 HA SER A 69 3.413 -1.738 -6.208 1.00 0.32 H new ATOM 0 HB2 SER A 69 1.924 -2.649 -7.860 1.00 0.42 H new ATOM 0 HB3 SER A 69 1.558 -1.062 -8.507 1.00 0.42 H new ATOM 0 HG SER A 69 3.116 -2.196 -9.791 1.00 1.38 H new ATOM 330 N ILE A 70 4.772 0.260 -6.424 1.00 0.34 N ATOM 331 CA ILE A 70 5.647 1.404 -6.523 1.00 0.43 C ATOM 332 C ILE A 70 6.813 1.066 -7.442 1.00 0.45 C ATOM 333 O ILE A 70 7.618 0.190 -7.134 1.00 0.43 O ATOM 334 CB ILE A 70 6.183 1.803 -5.128 1.00 0.48 C ATOM 335 CG1 ILE A 70 5.041 1.818 -4.101 1.00 0.52 C ATOM 336 CG2 ILE A 70 6.884 3.153 -5.189 1.00 0.64 C ATOM 337 CD1 ILE A 70 5.410 2.449 -2.774 1.00 0.51 C ATOM 0 H ILE A 70 5.174 -0.529 -5.918 1.00 0.34 H new ATOM 0 HA ILE A 70 5.085 2.244 -6.930 1.00 0.43 H new ATOM 0 HB ILE A 70 6.915 1.061 -4.810 1.00 0.48 H new ATOM 0 HG12 ILE A 70 4.193 2.357 -4.524 1.00 0.52 H new ATOM 0 HG13 ILE A 70 4.712 0.794 -3.925 1.00 0.52 H new ATOM 0 HG21 ILE A 70 7.254 3.416 -4.198 1.00 0.64 H new ATOM 0 HG22 ILE A 70 7.720 3.097 -5.886 1.00 0.64 H new ATOM 0 HG23 ILE A 70 6.180 3.914 -5.527 1.00 0.64 H new ATOM 0 HD11 ILE A 70 4.550 2.420 -2.106 1.00 0.51 H new ATOM 0 HD12 ILE A 70 6.236 1.897 -2.326 1.00 0.51 H new ATOM 0 HD13 ILE A 70 5.710 3.485 -2.934 1.00 0.51 H new ATOM 445 N TYR A 79 8.342 -1.963 -5.631 1.00 0.36 N ATOM 446 CA TYR A 79 7.957 -1.852 -4.237 1.00 0.35 C ATOM 447 C TYR A 79 6.465 -2.109 -4.104 1.00 0.32 C ATOM 448 O TYR A 79 5.668 -1.428 -4.729 1.00 0.43 O ATOM 449 CB TYR A 79 8.271 -0.448 -3.710 1.00 0.43 C ATOM 450 CG TYR A 79 9.740 -0.085 -3.666 1.00 0.54 C ATOM 451 CD1 TYR A 79 10.663 -0.887 -3.010 1.00 0.69 C ATOM 452 CD2 TYR A 79 10.196 1.081 -4.269 1.00 0.75 C ATOM 453 CE1 TYR A 79 11.999 -0.537 -2.957 1.00 0.80 C ATOM 454 CE2 TYR A 79 11.527 1.439 -4.214 1.00 0.89 C ATOM 455 CZ TYR A 79 12.425 0.628 -3.561 1.00 0.83 C ATOM 456 OH TYR A 79 13.750 0.995 -3.497 1.00 1.00 O ATOM 0 HA TYR A 79 8.517 -2.586 -3.657 1.00 0.35 H new ATOM 0 HB2 TYR A 79 7.753 0.280 -4.334 1.00 0.43 H new ATOM 0 HB3 TYR A 79 7.861 -0.356 -2.704 1.00 0.43 H new ATOM 0 HD1 TYR A 79 10.332 -1.798 -2.534 1.00 0.69 H new ATOM 0 HD2 TYR A 79 9.496 1.718 -4.790 1.00 0.75 H new ATOM 0 HE1 TYR A 79 12.706 -1.173 -2.445 1.00 0.80 H new ATOM 0 HE2 TYR A 79 11.862 2.353 -4.682 1.00 0.89 H new ATOM 0 HH TYR A 79 13.879 1.841 -3.975 1.00 1.00 H new ATOM 466 N LYS A 80 6.072 -3.085 -3.313 1.00 0.23 N ATOM 467 CA LYS A 80 4.652 -3.301 -3.097 1.00 0.21 C ATOM 468 C LYS A 80 4.288 -2.921 -1.677 1.00 0.19 C ATOM 469 O LYS A 80 4.957 -3.320 -0.731 1.00 0.20 O ATOM 470 CB LYS A 80 4.230 -4.752 -3.377 1.00 0.25 C ATOM 471 CG LYS A 80 4.657 -5.272 -4.738 1.00 0.29 C ATOM 472 CD LYS A 80 4.178 -4.374 -5.870 1.00 0.30 C ATOM 473 CE LYS A 80 2.808 -4.781 -6.392 1.00 0.48 C ATOM 474 NZ LYS A 80 2.787 -6.192 -6.853 1.00 0.80 N ATOM 0 H LYS A 80 6.693 -3.727 -2.820 1.00 0.23 H new ATOM 0 HA LYS A 80 4.114 -2.668 -3.803 1.00 0.21 H new ATOM 0 HB2 LYS A 80 4.651 -5.397 -2.606 1.00 0.25 H new ATOM 0 HB3 LYS A 80 3.145 -4.825 -3.296 1.00 0.25 H new ATOM 0 HG2 LYS A 80 5.744 -5.349 -4.772 1.00 0.29 H new ATOM 0 HG3 LYS A 80 4.262 -6.278 -4.882 1.00 0.29 H new ATOM 0 HD2 LYS A 80 4.139 -3.342 -5.520 1.00 0.30 H new ATOM 0 HD3 LYS A 80 4.899 -4.407 -6.686 1.00 0.30 H new ATOM 0 HE2 LYS A 80 2.065 -4.645 -5.606 1.00 0.48 H new ATOM 0 HE3 LYS A 80 2.524 -4.126 -7.216 1.00 0.48 H new ATOM 0 HZ1 LYS A 80 2.067 -6.304 -7.596 1.00 0.80 H new ATOM 0 HZ2 LYS A 80 3.720 -6.447 -7.234 1.00 0.80 H new ATOM 0 HZ3 LYS A 80 2.558 -6.815 -6.053 1.00 0.80 H new ATOM 488 N LEU A 81 3.219 -2.160 -1.539 1.00 0.20 N ATOM 489 CA LEU A 81 2.808 -1.647 -0.242 1.00 0.18 C ATOM 490 C LEU A 81 1.500 -2.298 0.186 1.00 0.19 C ATOM 491 O LEU A 81 0.426 -1.782 -0.105 1.00 0.20 O ATOM 492 CB LEU A 81 2.607 -0.136 -0.331 1.00 0.19 C ATOM 493 CG LEU A 81 2.953 0.676 0.918 1.00 0.19 C ATOM 494 CD1 LEU A 81 2.018 1.857 1.037 1.00 0.23 C ATOM 495 CD2 LEU A 81 2.889 -0.169 2.177 1.00 0.20 C ATOM 0 H LEU A 81 2.615 -1.881 -2.312 1.00 0.20 H new ATOM 0 HA LEU A 81 3.583 -1.876 0.490 1.00 0.18 H new ATOM 0 HB2 LEU A 81 3.209 0.239 -1.159 1.00 0.19 H new ATOM 0 HB3 LEU A 81 1.564 0.055 -0.583 1.00 0.19 H new ATOM 0 HG LEU A 81 3.979 1.030 0.812 1.00 0.19 H new ATOM 0 HD11 LEU A 81 2.269 2.432 1.929 1.00 0.23 H new ATOM 0 HD12 LEU A 81 2.119 2.491 0.156 1.00 0.23 H new ATOM 0 HD13 LEU A 81 0.990 1.501 1.112 1.00 0.23 H new ATOM 0 HD21 LEU A 81 3.142 0.446 3.041 1.00 0.20 H new ATOM 0 HD22 LEU A 81 1.882 -0.567 2.297 1.00 0.20 H new ATOM 0 HD23 LEU A 81 3.598 -0.993 2.098 1.00 0.20 H new ATOM 507 N PRO A 82 1.576 -3.442 0.867 1.00 0.22 N ATOM 508 CA PRO A 82 0.396 -4.134 1.386 1.00 0.23 C ATOM 509 C PRO A 82 -0.380 -3.286 2.383 1.00 0.20 C ATOM 510 O PRO A 82 0.077 -3.039 3.499 1.00 0.19 O ATOM 511 CB PRO A 82 0.983 -5.361 2.070 1.00 0.28 C ATOM 512 CG PRO A 82 2.294 -5.558 1.415 1.00 0.31 C ATOM 513 CD PRO A 82 2.808 -4.176 1.155 1.00 0.27 C ATOM 0 HA PRO A 82 -0.320 -4.370 0.599 1.00 0.23 H new ATOM 0 HB2 PRO A 82 1.095 -5.202 3.143 1.00 0.28 H new ATOM 0 HB3 PRO A 82 0.340 -6.232 1.942 1.00 0.28 H new ATOM 0 HG2 PRO A 82 2.975 -6.119 2.055 1.00 0.31 H new ATOM 0 HG3 PRO A 82 2.191 -6.122 0.488 1.00 0.31 H new ATOM 0 HD2 PRO A 82 3.334 -3.767 2.018 1.00 0.27 H new ATOM 0 HD3 PRO A 82 3.504 -4.151 0.316 1.00 0.27 H new ATOM 521 N TYR A 83 -1.560 -2.865 1.969 1.00 0.22 N ATOM 522 CA TYR A 83 -2.370 -1.945 2.731 1.00 0.21 C ATOM 523 C TYR A 83 -3.751 -2.539 2.996 1.00 0.21 C ATOM 524 O TYR A 83 -4.426 -2.986 2.071 1.00 0.22 O ATOM 525 CB TYR A 83 -2.448 -0.632 1.934 1.00 0.27 C ATOM 526 CG TYR A 83 -3.768 0.098 1.991 1.00 0.41 C ATOM 527 CD1 TYR A 83 -4.230 0.649 3.168 1.00 0.50 C ATOM 528 CD2 TYR A 83 -4.534 0.253 0.844 1.00 0.62 C ATOM 529 CE1 TYR A 83 -5.429 1.339 3.208 1.00 0.73 C ATOM 530 CE2 TYR A 83 -5.731 0.935 0.872 1.00 0.82 C ATOM 531 CZ TYR A 83 -6.175 1.477 2.056 1.00 0.86 C ATOM 532 OH TYR A 83 -7.367 2.163 2.083 1.00 1.10 O ATOM 0 H TYR A 83 -1.983 -3.156 1.088 1.00 0.22 H new ATOM 0 HA TYR A 83 -1.928 -1.751 3.709 1.00 0.21 H new ATOM 0 HB2 TYR A 83 -1.669 0.038 2.298 1.00 0.27 H new ATOM 0 HB3 TYR A 83 -2.220 -0.849 0.890 1.00 0.27 H new ATOM 0 HD1 TYR A 83 -3.648 0.540 4.071 1.00 0.50 H new ATOM 0 HD2 TYR A 83 -4.186 -0.169 -0.087 1.00 0.62 H new ATOM 0 HE1 TYR A 83 -5.779 1.767 4.136 1.00 0.73 H new ATOM 0 HE2 TYR A 83 -6.316 1.043 -0.029 1.00 0.82 H new ATOM 0 HH TYR A 83 -7.192 3.118 2.215 1.00 1.10 H new ATOM 542 N ASN A 84 -4.147 -2.577 4.266 1.00 0.27 N ATOM 543 CA ASN A 84 -5.493 -3.009 4.629 1.00 0.31 C ATOM 544 C ASN A 84 -6.377 -1.796 4.804 1.00 0.32 C ATOM 545 O ASN A 84 -5.943 -0.773 5.328 1.00 0.39 O ATOM 546 CB ASN A 84 -5.513 -3.825 5.928 1.00 0.44 C ATOM 547 CG ASN A 84 -4.617 -5.042 5.894 1.00 1.14 C ATOM 548 OD1 ASN A 84 -3.499 -5.006 6.402 1.00 1.98 O ATOM 549 ND2 ASN A 84 -5.090 -6.118 5.282 1.00 2.00 N ATOM 0 H ASN A 84 -3.558 -2.315 5.057 1.00 0.27 H new ATOM 0 HA ASN A 84 -5.858 -3.648 3.825 1.00 0.31 H new ATOM 0 HB2 ASN A 84 -5.208 -3.183 6.755 1.00 0.44 H new ATOM 0 HB3 ASN A 84 -6.536 -4.143 6.131 1.00 0.44 H new ATOM 0 HD21 ASN A 84 -4.519 -6.961 5.219 1.00 2.00 H new ATOM 0 HD22 ASN A 84 -6.025 -6.103 4.874 1.00 2.00 H new ATOM 556 N THR A 85 -7.623 -1.920 4.386 1.00 0.32 N ATOM 557 CA THR A 85 -8.544 -0.801 4.385 1.00 0.34 C ATOM 558 C THR A 85 -8.928 -0.370 5.797 1.00 0.35 C ATOM 559 O THR A 85 -9.518 0.689 5.992 1.00 0.40 O ATOM 560 CB THR A 85 -9.801 -1.150 3.579 1.00 0.37 C ATOM 561 OG1 THR A 85 -10.364 -2.381 4.055 1.00 0.38 O ATOM 562 CG2 THR A 85 -9.448 -1.290 2.109 1.00 0.41 C ATOM 0 H THR A 85 -8.022 -2.793 4.040 1.00 0.32 H new ATOM 0 HA THR A 85 -8.033 0.040 3.915 1.00 0.34 H new ATOM 0 HB THR A 85 -10.531 -0.350 3.702 1.00 0.37 H new ATOM 0 HG1 THR A 85 -9.905 -3.136 3.631 1.00 0.38 H new ATOM 0 HG21 THR A 85 -10.345 -1.538 1.541 1.00 0.41 H new ATOM 0 HG22 THR A 85 -9.035 -0.350 1.743 1.00 0.41 H new ATOM 0 HG23 THR A 85 -8.710 -2.083 1.986 1.00 0.41 H new ATOM 570 N SER A 86 -8.593 -1.200 6.772 1.00 0.33 N ATOM 571 CA SER A 86 -8.854 -0.899 8.167 1.00 0.37 C ATOM 572 C SER A 86 -7.572 -0.509 8.903 1.00 0.31 C ATOM 573 O SER A 86 -7.555 -0.421 10.134 1.00 0.33 O ATOM 574 CB SER A 86 -9.487 -2.120 8.825 1.00 0.49 C ATOM 575 OG SER A 86 -8.774 -3.300 8.488 1.00 1.30 O ATOM 0 H SER A 86 -8.134 -2.098 6.618 1.00 0.33 H new ATOM 0 HA SER A 86 -9.535 -0.049 8.222 1.00 0.37 H new ATOM 0 HB2 SER A 86 -9.496 -1.992 9.907 1.00 0.49 H new ATOM 0 HB3 SER A 86 -10.525 -2.213 8.506 1.00 0.49 H new ATOM 0 HG SER A 86 -9.195 -4.072 8.921 1.00 1.30 H new ATOM 581 N ASP A 87 -6.498 -0.277 8.154 1.00 0.29 N ATOM 582 CA ASP A 87 -5.195 -0.008 8.761 1.00 0.28 C ATOM 583 C ASP A 87 -4.794 1.452 8.567 1.00 0.20 C ATOM 584 O ASP A 87 -5.257 2.113 7.634 1.00 0.22 O ATOM 585 CB ASP A 87 -4.133 -0.932 8.166 1.00 0.38 C ATOM 586 CG ASP A 87 -3.002 -1.212 9.138 1.00 0.93 C ATOM 587 OD1 ASP A 87 -2.130 -0.338 9.332 1.00 1.55 O ATOM 588 OD2 ASP A 87 -2.987 -2.313 9.730 1.00 1.37 O ATOM 0 H ASP A 87 -6.501 -0.269 7.134 1.00 0.29 H new ATOM 0 HA ASP A 87 -5.272 -0.201 9.831 1.00 0.28 H new ATOM 0 HB2 ASP A 87 -4.597 -1.873 7.872 1.00 0.38 H new ATOM 0 HB3 ASP A 87 -3.727 -0.480 7.261 1.00 0.38 H new ATOM 593 N ASP A 88 -3.940 1.950 9.457 1.00 0.19 N ATOM 594 CA ASP A 88 -3.562 3.360 9.465 1.00 0.14 C ATOM 595 C ASP A 88 -2.388 3.625 8.531 1.00 0.12 C ATOM 596 O ASP A 88 -1.453 2.826 8.467 1.00 0.15 O ATOM 597 CB ASP A 88 -3.201 3.819 10.880 1.00 0.18 C ATOM 598 CG ASP A 88 -4.358 3.686 11.848 1.00 0.24 C ATOM 599 OD1 ASP A 88 -4.522 2.597 12.433 1.00 0.39 O ATOM 600 OD2 ASP A 88 -5.111 4.664 12.029 1.00 0.41 O ATOM 0 H ASP A 88 -3.494 1.394 10.186 1.00 0.19 H new ATOM 0 HA ASP A 88 -4.424 3.927 9.113 1.00 0.14 H new ATOM 0 HB2 ASP A 88 -2.358 3.232 11.244 1.00 0.18 H new ATOM 0 HB3 ASP A 88 -2.876 4.859 10.849 1.00 0.18 H new ATOM 605 N PRO A 89 -2.407 4.762 7.823 1.00 0.11 N ATOM 606 CA PRO A 89 -1.449 5.066 6.748 1.00 0.11 C ATOM 607 C PRO A 89 0.001 4.936 7.170 1.00 0.10 C ATOM 608 O PRO A 89 0.736 4.100 6.641 1.00 0.11 O ATOM 609 CB PRO A 89 -1.751 6.526 6.394 1.00 0.13 C ATOM 610 CG PRO A 89 -2.596 7.038 7.510 1.00 0.15 C ATOM 611 CD PRO A 89 -3.360 5.858 8.017 1.00 0.13 C ATOM 0 HA PRO A 89 -1.564 4.364 5.922 1.00 0.11 H new ATOM 0 HB2 PRO A 89 -0.833 7.105 6.299 1.00 0.13 H new ATOM 0 HB3 PRO A 89 -2.274 6.599 5.440 1.00 0.13 H new ATOM 0 HG2 PRO A 89 -1.981 7.474 8.298 1.00 0.15 H new ATOM 0 HG3 PRO A 89 -3.270 7.821 7.162 1.00 0.15 H new ATOM 0 HD2 PRO A 89 -3.639 5.974 9.064 1.00 0.13 H new ATOM 0 HD3 PRO A 89 -4.282 5.699 7.457 1.00 0.13 H new ATOM 619 N TRP A 90 0.401 5.749 8.130 1.00 0.12 N ATOM 620 CA TRP A 90 1.782 5.795 8.562 1.00 0.14 C ATOM 621 C TRP A 90 2.220 4.466 9.153 1.00 0.13 C ATOM 622 O TRP A 90 3.389 4.138 9.113 1.00 0.14 O ATOM 623 CB TRP A 90 1.996 6.932 9.560 1.00 0.19 C ATOM 624 CG TRP A 90 0.772 7.262 10.357 1.00 0.95 C ATOM 625 CD1 TRP A 90 0.253 6.562 11.407 1.00 1.84 C ATOM 626 CD2 TRP A 90 -0.091 8.386 10.156 1.00 1.69 C ATOM 627 NE1 TRP A 90 -0.888 7.177 11.863 1.00 2.31 N ATOM 628 CE2 TRP A 90 -1.114 8.306 11.116 1.00 2.19 C ATOM 629 CE3 TRP A 90 -0.090 9.457 9.259 1.00 2.57 C ATOM 630 CZ2 TRP A 90 -2.130 9.251 11.194 1.00 2.98 C ATOM 631 CZ3 TRP A 90 -1.100 10.395 9.339 1.00 3.51 C ATOM 632 CH2 TRP A 90 -2.106 10.289 10.305 1.00 3.56 C ATOM 0 H TRP A 90 -0.217 6.390 8.627 1.00 0.12 H new ATOM 0 HA TRP A 90 2.401 5.987 7.686 1.00 0.14 H new ATOM 0 HB2 TRP A 90 2.802 6.660 10.242 1.00 0.19 H new ATOM 0 HB3 TRP A 90 2.321 7.822 9.021 1.00 0.19 H new ATOM 0 HD1 TRP A 90 0.677 5.658 11.819 1.00 1.84 H new ATOM 0 HE1 TRP A 90 -1.472 6.848 12.632 1.00 2.31 H new ATOM 0 HE3 TRP A 90 0.688 9.550 8.515 1.00 2.57 H new ATOM 0 HZ2 TRP A 90 -2.913 9.168 11.933 1.00 2.98 H new ATOM 0 HZ3 TRP A 90 -1.113 11.223 8.645 1.00 3.51 H new ATOM 0 HH2 TRP A 90 -2.879 11.042 10.349 1.00 3.56 H new ATOM 643 N LEU A 91 1.280 3.692 9.670 1.00 0.13 N ATOM 644 CA LEU A 91 1.611 2.399 10.246 1.00 0.15 C ATOM 645 C LEU A 91 1.836 1.372 9.143 1.00 0.15 C ATOM 646 O LEU A 91 2.856 0.679 9.123 1.00 0.18 O ATOM 647 CB LEU A 91 0.498 1.927 11.180 1.00 0.17 C ATOM 648 CG LEU A 91 0.081 2.935 12.252 1.00 0.21 C ATOM 649 CD1 LEU A 91 -0.953 2.329 13.184 1.00 0.24 C ATOM 650 CD2 LEU A 91 1.295 3.404 13.030 1.00 0.33 C ATOM 0 H LEU A 91 0.290 3.934 9.703 1.00 0.13 H new ATOM 0 HA LEU A 91 2.529 2.505 10.824 1.00 0.15 H new ATOM 0 HB2 LEU A 91 -0.376 1.675 10.580 1.00 0.17 H new ATOM 0 HB3 LEU A 91 0.822 1.010 11.672 1.00 0.17 H new ATOM 0 HG LEU A 91 -0.371 3.797 11.761 1.00 0.21 H new ATOM 0 HD11 LEU A 91 -1.236 3.062 13.939 1.00 0.24 H new ATOM 0 HD12 LEU A 91 -1.834 2.039 12.611 1.00 0.24 H new ATOM 0 HD13 LEU A 91 -0.532 1.450 13.672 1.00 0.24 H new ATOM 0 HD21 LEU A 91 0.985 4.121 13.790 1.00 0.33 H new ATOM 0 HD22 LEU A 91 1.772 2.550 13.510 1.00 0.33 H new ATOM 0 HD23 LEU A 91 2.002 3.879 12.350 1.00 0.33 H new ATOM 662 N THR A 92 0.881 1.290 8.224 1.00 0.14 N ATOM 663 CA THR A 92 0.992 0.415 7.063 1.00 0.16 C ATOM 664 C THR A 92 2.263 0.729 6.272 1.00 0.14 C ATOM 665 O THR A 92 3.038 -0.167 5.915 1.00 0.15 O ATOM 666 CB THR A 92 -0.230 0.587 6.137 1.00 0.17 C ATOM 667 OG1 THR A 92 -1.434 0.193 6.806 1.00 0.25 O ATOM 668 CG2 THR A 92 -0.073 -0.220 4.860 1.00 0.20 C ATOM 0 H THR A 92 0.013 1.825 8.262 1.00 0.14 H new ATOM 0 HA THR A 92 1.034 -0.613 7.423 1.00 0.16 H new ATOM 0 HB THR A 92 -0.293 1.644 5.876 1.00 0.17 H new ATOM 0 HG1 THR A 92 -1.259 0.099 7.766 1.00 0.25 H new ATOM 0 HG21 THR A 92 -0.950 -0.077 4.229 1.00 0.20 H new ATOM 0 HG22 THR A 92 0.816 0.114 4.326 1.00 0.20 H new ATOM 0 HG23 THR A 92 0.028 -1.277 5.107 1.00 0.20 H new ATOM 676 N ALA A 93 2.480 2.014 6.033 1.00 0.12 N ATOM 677 CA ALA A 93 3.589 2.476 5.226 1.00 0.12 C ATOM 678 C ALA A 93 4.914 2.269 5.949 1.00 0.11 C ATOM 679 O ALA A 93 5.909 1.880 5.339 1.00 0.11 O ATOM 680 CB ALA A 93 3.385 3.940 4.891 1.00 0.12 C ATOM 0 H ALA A 93 1.889 2.762 6.395 1.00 0.12 H new ATOM 0 HA ALA A 93 3.624 1.895 4.304 1.00 0.12 H new ATOM 0 HB1 ALA A 93 4.218 4.294 4.283 1.00 0.12 H new ATOM 0 HB2 ALA A 93 2.454 4.060 4.337 1.00 0.12 H new ATOM 0 HB3 ALA A 93 3.336 4.521 5.812 1.00 0.12 H new ATOM 686 N TYR A 94 4.913 2.523 7.254 1.00 0.11 N ATOM 687 CA TYR A 94 6.108 2.370 8.071 1.00 0.12 C ATOM 688 C TYR A 94 6.523 0.907 8.082 1.00 0.15 C ATOM 689 O TYR A 94 7.708 0.584 8.018 1.00 0.15 O ATOM 690 CB TYR A 94 5.825 2.843 9.496 1.00 0.15 C ATOM 691 CG TYR A 94 7.054 3.243 10.274 1.00 0.19 C ATOM 692 CD1 TYR A 94 7.899 2.285 10.798 1.00 0.23 C ATOM 693 CD2 TYR A 94 7.363 4.579 10.485 1.00 0.20 C ATOM 694 CE1 TYR A 94 9.026 2.641 11.515 1.00 0.28 C ATOM 695 CE2 TYR A 94 8.485 4.947 11.199 1.00 0.26 C ATOM 696 CZ TYR A 94 9.316 3.973 11.710 1.00 0.30 C ATOM 697 OH TYR A 94 10.438 4.334 12.421 1.00 0.36 O ATOM 0 H TYR A 94 4.091 2.838 7.769 1.00 0.11 H new ATOM 0 HA TYR A 94 6.915 2.972 7.654 1.00 0.12 H new ATOM 0 HB2 TYR A 94 5.143 3.692 9.455 1.00 0.15 H new ATOM 0 HB3 TYR A 94 5.311 2.047 10.035 1.00 0.15 H new ATOM 0 HD1 TYR A 94 7.676 1.239 10.645 1.00 0.23 H new ATOM 0 HD2 TYR A 94 6.715 5.344 10.084 1.00 0.20 H new ATOM 0 HE1 TYR A 94 9.675 1.879 11.920 1.00 0.28 H new ATOM 0 HE2 TYR A 94 8.711 5.991 11.356 1.00 0.26 H new ATOM 0 HH TYR A 94 10.497 5.311 12.466 1.00 0.36 H new ATOM 707 N ASN A 95 5.526 0.029 8.149 1.00 0.17 N ATOM 708 CA ASN A 95 5.755 -1.411 8.145 1.00 0.21 C ATOM 709 C ASN A 95 6.513 -1.827 6.888 1.00 0.20 C ATOM 710 O ASN A 95 7.554 -2.477 6.970 1.00 0.22 O ATOM 711 CB ASN A 95 4.423 -2.163 8.224 1.00 0.27 C ATOM 712 CG ASN A 95 4.601 -3.645 8.502 1.00 1.06 C ATOM 713 OD1 ASN A 95 4.762 -4.455 7.587 1.00 1.64 O ATOM 714 ND2 ASN A 95 4.553 -4.011 9.774 1.00 1.91 N ATOM 0 H ASN A 95 4.543 0.294 8.207 1.00 0.17 H new ATOM 0 HA ASN A 95 6.356 -1.665 9.018 1.00 0.21 H new ATOM 0 HB2 ASN A 95 3.808 -1.722 9.008 1.00 0.27 H new ATOM 0 HB3 ASN A 95 3.883 -2.036 7.286 1.00 0.27 H new ATOM 0 HD21 ASN A 95 4.651 -4.995 10.026 1.00 1.91 H new ATOM 0 HD22 ASN A 95 4.418 -3.309 10.502 1.00 1.91 H new ATOM 721 N PHE A 96 5.997 -1.427 5.727 1.00 0.18 N ATOM 722 CA PHE A 96 6.652 -1.723 4.455 1.00 0.18 C ATOM 723 C PHE A 96 8.009 -1.042 4.363 1.00 0.15 C ATOM 724 O PHE A 96 8.977 -1.631 3.875 1.00 0.17 O ATOM 725 CB PHE A 96 5.769 -1.303 3.276 1.00 0.18 C ATOM 726 CG PHE A 96 6.497 -1.308 1.958 1.00 0.20 C ATOM 727 CD1 PHE A 96 7.008 -2.488 1.442 1.00 0.24 C ATOM 728 CD2 PHE A 96 6.678 -0.134 1.243 1.00 0.20 C ATOM 729 CE1 PHE A 96 7.682 -2.499 0.237 1.00 0.29 C ATOM 730 CE2 PHE A 96 7.351 -0.140 0.036 1.00 0.25 C ATOM 731 CZ PHE A 96 7.851 -1.324 -0.467 1.00 0.29 C ATOM 0 H PHE A 96 5.129 -0.898 5.641 1.00 0.18 H new ATOM 0 HA PHE A 96 6.807 -2.801 4.408 1.00 0.18 H new ATOM 0 HB2 PHE A 96 4.913 -1.975 3.214 1.00 0.18 H new ATOM 0 HB3 PHE A 96 5.376 -0.304 3.463 1.00 0.18 H new ATOM 0 HD1 PHE A 96 6.878 -3.410 1.989 1.00 0.24 H new ATOM 0 HD2 PHE A 96 6.289 0.795 1.633 1.00 0.20 H new ATOM 0 HE1 PHE A 96 8.076 -3.425 -0.154 1.00 0.29 H new ATOM 0 HE2 PHE A 96 7.485 0.780 -0.513 1.00 0.25 H new ATOM 0 HZ PHE A 96 8.375 -1.331 -1.412 1.00 0.29 H new ATOM 741 N LEU A 97 8.074 0.191 4.839 1.00 0.12 N ATOM 742 CA LEU A 97 9.304 0.963 4.791 1.00 0.12 C ATOM 743 C LEU A 97 10.419 0.249 5.546 1.00 0.14 C ATOM 744 O LEU A 97 11.531 0.124 5.049 1.00 0.20 O ATOM 745 CB LEU A 97 9.071 2.352 5.375 1.00 0.10 C ATOM 746 CG LEU A 97 9.597 3.500 4.527 1.00 0.10 C ATOM 747 CD1 LEU A 97 8.859 3.539 3.200 1.00 0.13 C ATOM 748 CD2 LEU A 97 9.433 4.819 5.256 1.00 0.10 C ATOM 0 H LEU A 97 7.286 0.680 5.264 1.00 0.12 H new ATOM 0 HA LEU A 97 9.610 1.064 3.750 1.00 0.12 H new ATOM 0 HB2 LEU A 97 8.001 2.492 5.526 1.00 0.10 H new ATOM 0 HB3 LEU A 97 9.540 2.401 6.358 1.00 0.10 H new ATOM 0 HG LEU A 97 10.659 3.341 4.341 1.00 0.10 H new ATOM 0 HD11 LEU A 97 9.239 4.363 2.596 1.00 0.13 H new ATOM 0 HD12 LEU A 97 9.014 2.599 2.670 1.00 0.13 H new ATOM 0 HD13 LEU A 97 7.794 3.683 3.380 1.00 0.13 H new ATOM 0 HD21 LEU A 97 9.815 5.628 4.634 1.00 0.10 H new ATOM 0 HD22 LEU A 97 8.377 4.990 5.466 1.00 0.10 H new ATOM 0 HD23 LEU A 97 9.989 4.788 6.193 1.00 0.10 H new ATOM 760 N GLN A 98 10.105 -0.239 6.737 1.00 0.19 N ATOM 761 CA GLN A 98 11.063 -0.999 7.531 1.00 0.26 C ATOM 762 C GLN A 98 11.360 -2.341 6.874 1.00 0.27 C ATOM 763 O GLN A 98 12.499 -2.809 6.866 1.00 0.33 O ATOM 764 CB GLN A 98 10.519 -1.228 8.936 1.00 0.34 C ATOM 765 CG GLN A 98 10.379 0.044 9.742 1.00 1.08 C ATOM 766 CD GLN A 98 11.713 0.703 10.025 1.00 1.95 C ATOM 767 OE1 GLN A 98 12.189 1.541 9.255 1.00 2.43 O ATOM 768 NE2 GLN A 98 12.319 0.335 11.137 1.00 2.80 N ATOM 0 H GLN A 98 9.192 -0.123 7.177 1.00 0.19 H new ATOM 0 HA GLN A 98 11.987 -0.424 7.592 1.00 0.26 H new ATOM 0 HB2 GLN A 98 9.546 -1.714 8.866 1.00 0.34 H new ATOM 0 HB3 GLN A 98 11.180 -1.914 9.466 1.00 0.34 H new ATOM 0 HG2 GLN A 98 9.740 0.743 9.203 1.00 1.08 H new ATOM 0 HG3 GLN A 98 9.881 -0.181 10.685 1.00 1.08 H new ATOM 0 HE21 GLN A 98 11.889 -0.362 11.745 1.00 2.80 H new ATOM 0 HE22 GLN A 98 13.217 0.747 11.389 1.00 2.80 H new ATOM 777 N LYS A 99 10.317 -2.938 6.309 1.00 0.27 N ATOM 778 CA LYS A 99 10.390 -4.270 5.727 1.00 0.31 C ATOM 779 C LYS A 99 11.333 -4.309 4.526 1.00 0.30 C ATOM 780 O LYS A 99 12.127 -5.237 4.384 1.00 0.35 O ATOM 781 CB LYS A 99 8.972 -4.710 5.332 1.00 0.34 C ATOM 782 CG LYS A 99 8.855 -6.114 4.760 1.00 0.42 C ATOM 783 CD LYS A 99 9.158 -6.146 3.272 1.00 0.47 C ATOM 784 CE LYS A 99 8.719 -7.459 2.643 1.00 0.79 C ATOM 785 NZ LYS A 99 9.015 -7.506 1.187 1.00 1.30 N ATOM 0 H LYS A 99 9.394 -2.509 6.242 1.00 0.27 H new ATOM 0 HA LYS A 99 10.798 -4.961 6.464 1.00 0.31 H new ATOM 0 HB2 LYS A 99 8.331 -4.641 6.211 1.00 0.34 H new ATOM 0 HB3 LYS A 99 8.583 -4.004 4.598 1.00 0.34 H new ATOM 0 HG2 LYS A 99 9.542 -6.778 5.285 1.00 0.42 H new ATOM 0 HG3 LYS A 99 7.848 -6.494 4.934 1.00 0.42 H new ATOM 0 HD2 LYS A 99 8.651 -5.317 2.778 1.00 0.47 H new ATOM 0 HD3 LYS A 99 10.227 -6.005 3.114 1.00 0.47 H new ATOM 0 HE2 LYS A 99 9.223 -8.286 3.142 1.00 0.79 H new ATOM 0 HE3 LYS A 99 7.649 -7.596 2.800 1.00 0.79 H new ATOM 0 HZ1 LYS A 99 8.256 -8.019 0.695 1.00 1.30 H new ATOM 0 HZ2 LYS A 99 9.077 -6.537 0.814 1.00 1.30 H new ATOM 0 HZ3 LYS A 99 9.920 -7.995 1.032 1.00 1.30 H new ATOM 799 N ASN A 100 11.250 -3.301 3.670 1.00 0.26 N ATOM 800 CA ASN A 100 12.073 -3.271 2.467 1.00 0.29 C ATOM 801 C ASN A 100 13.337 -2.459 2.713 1.00 0.28 C ATOM 802 O ASN A 100 14.204 -2.345 1.848 1.00 0.36 O ATOM 803 CB ASN A 100 11.302 -2.675 1.286 1.00 0.33 C ATOM 804 CG ASN A 100 11.822 -3.164 -0.059 1.00 0.52 C ATOM 805 OD1 ASN A 100 12.716 -2.562 -0.654 1.00 1.13 O ATOM 806 ND2 ASN A 100 11.259 -4.262 -0.545 1.00 1.10 N ATOM 0 H ASN A 100 10.628 -2.500 3.783 1.00 0.26 H new ATOM 0 HA ASN A 100 12.344 -4.298 2.222 1.00 0.29 H new ATOM 0 HB2 ASN A 100 10.247 -2.932 1.379 1.00 0.33 H new ATOM 0 HB3 ASN A 100 11.370 -1.588 1.324 1.00 0.33 H new ATOM 0 HD21 ASN A 100 11.564 -4.637 -1.443 1.00 1.10 H new ATOM 0 HD22 ASN A 100 10.521 -4.732 -0.021 1.00 1.10 H new ATOM 813 N ASP A 101 13.417 -1.897 3.920 1.00 0.25 N ATOM 814 CA ASP A 101 14.515 -1.017 4.321 1.00 0.27 C ATOM 815 C ASP A 101 14.551 0.232 3.442 1.00 0.24 C ATOM 816 O ASP A 101 15.525 0.496 2.740 1.00 0.28 O ATOM 817 CB ASP A 101 15.860 -1.754 4.286 1.00 0.38 C ATOM 818 CG ASP A 101 17.016 -0.888 4.754 1.00 1.09 C ATOM 819 OD1 ASP A 101 16.927 -0.325 5.869 1.00 1.17 O ATOM 820 OD2 ASP A 101 18.009 -0.754 4.004 1.00 2.01 O ATOM 0 H ASP A 101 12.719 -2.040 4.650 1.00 0.25 H new ATOM 0 HA ASP A 101 14.338 -0.705 5.350 1.00 0.27 H new ATOM 0 HB2 ASP A 101 15.799 -2.642 4.915 1.00 0.38 H new ATOM 0 HB3 ASP A 101 16.056 -2.096 3.270 1.00 0.38 H new ATOM 825 N LEU A 102 13.464 0.988 3.471 1.00 0.20 N ATOM 826 CA LEU A 102 13.376 2.234 2.728 1.00 0.20 C ATOM 827 C LEU A 102 13.647 3.408 3.650 1.00 0.19 C ATOM 828 O LEU A 102 13.710 3.258 4.873 1.00 0.22 O ATOM 829 CB LEU A 102 11.986 2.421 2.099 1.00 0.19 C ATOM 830 CG LEU A 102 11.565 1.423 1.015 1.00 0.24 C ATOM 831 CD1 LEU A 102 12.731 0.585 0.524 1.00 0.26 C ATOM 832 CD2 LEU A 102 10.434 0.551 1.523 1.00 0.23 C ATOM 0 H LEU A 102 12.626 0.758 4.005 1.00 0.20 H new ATOM 0 HA LEU A 102 14.121 2.191 1.933 1.00 0.20 H new ATOM 0 HB2 LEU A 102 11.246 2.383 2.898 1.00 0.19 H new ATOM 0 HB3 LEU A 102 11.941 3.423 1.671 1.00 0.19 H new ATOM 0 HG LEU A 102 11.210 1.992 0.156 1.00 0.24 H new ATOM 0 HD11 LEU A 102 12.384 -0.107 -0.243 1.00 0.26 H new ATOM 0 HD12 LEU A 102 13.497 1.237 0.104 1.00 0.26 H new ATOM 0 HD13 LEU A 102 13.151 0.022 1.358 1.00 0.26 H new ATOM 0 HD21 LEU A 102 10.142 -0.155 0.746 1.00 0.23 H new ATOM 0 HD22 LEU A 102 10.765 0.003 2.405 1.00 0.23 H new ATOM 0 HD23 LEU A 102 9.581 1.177 1.784 1.00 0.23 H new ATOM 844 N ASN A 103 13.804 4.570 3.050 1.00 0.20 N ATOM 845 CA ASN A 103 14.023 5.797 3.791 1.00 0.21 C ATOM 846 C ASN A 103 12.701 6.314 4.337 1.00 0.18 C ATOM 847 O ASN A 103 11.684 6.285 3.644 1.00 0.16 O ATOM 848 CB ASN A 103 14.628 6.854 2.874 1.00 0.26 C ATOM 849 CG ASN A 103 15.329 7.957 3.641 1.00 0.35 C ATOM 850 OD1 ASN A 103 14.701 8.930 4.062 1.00 0.87 O ATOM 851 ND2 ASN A 103 16.631 7.818 3.825 1.00 0.88 N ATOM 0 H ASN A 103 13.784 4.691 2.037 1.00 0.20 H new ATOM 0 HA ASN A 103 14.705 5.592 4.616 1.00 0.21 H new ATOM 0 HB2 ASN A 103 15.338 6.379 2.197 1.00 0.26 H new ATOM 0 HB3 ASN A 103 13.841 7.288 2.257 1.00 0.26 H new ATOM 0 HD21 ASN A 103 17.154 8.532 4.332 1.00 0.88 H new ATOM 0 HD22 ASN A 103 17.113 6.996 3.460 1.00 0.88 H new ATOM 858 N PRO A 104 12.708 6.811 5.585 1.00 0.21 N ATOM 859 CA PRO A 104 11.518 7.367 6.244 1.00 0.21 C ATOM 860 C PRO A 104 10.894 8.509 5.447 1.00 0.22 C ATOM 861 O PRO A 104 9.752 8.897 5.690 1.00 0.23 O ATOM 862 CB PRO A 104 12.052 7.872 7.587 1.00 0.28 C ATOM 863 CG PRO A 104 13.292 7.083 7.820 1.00 0.32 C ATOM 864 CD PRO A 104 13.888 6.863 6.462 1.00 0.28 C ATOM 0 HA PRO A 104 10.725 6.626 6.343 1.00 0.21 H new ATOM 0 HB2 PRO A 104 12.263 8.941 7.553 1.00 0.28 H new ATOM 0 HB3 PRO A 104 11.327 7.716 8.386 1.00 0.28 H new ATOM 0 HG2 PRO A 104 13.983 7.621 8.469 1.00 0.32 H new ATOM 0 HG3 PRO A 104 13.068 6.135 8.308 1.00 0.32 H new ATOM 0 HD2 PRO A 104 14.563 7.672 6.182 1.00 0.28 H new ATOM 0 HD3 PRO A 104 14.463 5.938 6.419 1.00 0.28 H new ATOM 872 N MET A 105 11.658 9.038 4.497 1.00 0.24 N ATOM 873 CA MET A 105 11.181 10.081 3.594 1.00 0.29 C ATOM 874 C MET A 105 10.001 9.586 2.759 1.00 0.26 C ATOM 875 O MET A 105 9.153 10.367 2.330 1.00 0.34 O ATOM 876 CB MET A 105 12.317 10.511 2.665 1.00 0.35 C ATOM 877 CG MET A 105 11.953 11.635 1.709 1.00 0.44 C ATOM 878 SD MET A 105 13.266 11.986 0.519 1.00 0.92 S ATOM 879 CE MET A 105 14.621 12.413 1.612 1.00 2.08 C ATOM 0 H MET A 105 12.624 8.757 4.331 1.00 0.24 H new ATOM 0 HA MET A 105 10.848 10.929 4.193 1.00 0.29 H new ATOM 0 HB2 MET A 105 13.166 10.826 3.271 1.00 0.35 H new ATOM 0 HB3 MET A 105 12.642 9.648 2.085 1.00 0.35 H new ATOM 0 HG2 MET A 105 11.042 11.370 1.172 1.00 0.44 H new ATOM 0 HG3 MET A 105 11.735 12.537 2.281 1.00 0.44 H new ATOM 0 HE1 MET A 105 15.393 12.936 1.048 1.00 2.08 H new ATOM 0 HE2 MET A 105 14.255 13.058 2.410 1.00 2.08 H new ATOM 0 HE3 MET A 105 15.041 11.504 2.044 1.00 2.08 H new ATOM 889 N PHE A 106 9.942 8.277 2.553 1.00 0.20 N ATOM 890 CA PHE A 106 8.942 7.684 1.679 1.00 0.19 C ATOM 891 C PHE A 106 7.630 7.467 2.415 1.00 0.16 C ATOM 892 O PHE A 106 6.577 7.348 1.791 1.00 0.17 O ATOM 893 CB PHE A 106 9.453 6.355 1.125 1.00 0.19 C ATOM 894 CG PHE A 106 10.579 6.509 0.143 1.00 0.24 C ATOM 895 CD1 PHE A 106 10.364 7.143 -1.070 1.00 0.31 C ATOM 896 CD2 PHE A 106 11.850 6.029 0.430 1.00 0.24 C ATOM 897 CE1 PHE A 106 11.392 7.298 -1.978 1.00 0.37 C ATOM 898 CE2 PHE A 106 12.881 6.184 -0.478 1.00 0.31 C ATOM 899 CZ PHE A 106 12.652 6.818 -1.683 1.00 0.36 C ATOM 0 H PHE A 106 10.578 7.605 2.982 1.00 0.20 H new ATOM 0 HA PHE A 106 8.761 8.374 0.855 1.00 0.19 H new ATOM 0 HB2 PHE A 106 9.786 5.729 1.953 1.00 0.19 H new ATOM 0 HB3 PHE A 106 8.629 5.831 0.641 1.00 0.19 H new ATOM 0 HD1 PHE A 106 9.380 7.520 -1.308 1.00 0.31 H new ATOM 0 HD2 PHE A 106 12.035 5.531 1.370 1.00 0.24 H new ATOM 0 HE1 PHE A 106 11.210 7.795 -2.919 1.00 0.37 H new ATOM 0 HE2 PHE A 106 13.866 5.809 -0.245 1.00 0.31 H new ATOM 0 HZ PHE A 106 13.457 6.938 -2.393 1.00 0.36 H new ATOM 909 N LEU A 107 7.709 7.447 3.740 1.00 0.14 N ATOM 910 CA LEU A 107 6.575 7.111 4.599 1.00 0.12 C ATOM 911 C LEU A 107 5.346 7.964 4.294 1.00 0.13 C ATOM 912 O LEU A 107 4.249 7.431 4.143 1.00 0.14 O ATOM 913 CB LEU A 107 6.999 7.260 6.066 1.00 0.13 C ATOM 914 CG LEU A 107 5.897 7.140 7.116 1.00 0.13 C ATOM 915 CD1 LEU A 107 5.174 5.821 6.978 1.00 0.12 C ATOM 916 CD2 LEU A 107 6.496 7.243 8.503 1.00 0.15 C ATOM 0 H LEU A 107 8.564 7.664 4.253 1.00 0.14 H new ATOM 0 HA LEU A 107 6.287 6.078 4.402 1.00 0.12 H new ATOM 0 HB2 LEU A 107 7.755 6.505 6.279 1.00 0.13 H new ATOM 0 HB3 LEU A 107 7.477 8.232 6.185 1.00 0.13 H new ATOM 0 HG LEU A 107 5.185 7.951 6.963 1.00 0.13 H new ATOM 0 HD11 LEU A 107 4.392 5.754 7.735 1.00 0.12 H new ATOM 0 HD12 LEU A 107 4.726 5.754 5.987 1.00 0.12 H new ATOM 0 HD13 LEU A 107 5.881 5.003 7.113 1.00 0.12 H new ATOM 0 HD21 LEU A 107 5.705 7.157 9.248 1.00 0.15 H new ATOM 0 HD22 LEU A 107 7.220 6.441 8.647 1.00 0.15 H new ATOM 0 HD23 LEU A 107 6.995 8.206 8.613 1.00 0.15 H new ATOM 928 N ASP A 108 5.526 9.275 4.189 1.00 0.17 N ATOM 929 CA ASP A 108 4.404 10.169 3.917 1.00 0.19 C ATOM 930 C ASP A 108 3.756 9.853 2.570 1.00 0.17 C ATOM 931 O ASP A 108 2.531 9.825 2.456 1.00 0.18 O ATOM 932 CB ASP A 108 4.858 11.633 3.945 1.00 0.28 C ATOM 933 CG ASP A 108 3.715 12.601 3.702 1.00 0.94 C ATOM 934 OD1 ASP A 108 3.031 12.983 4.674 1.00 0.96 O ATOM 935 OD2 ASP A 108 3.494 12.982 2.534 1.00 1.63 O ATOM 0 H ASP A 108 6.428 9.741 4.287 1.00 0.17 H new ATOM 0 HA ASP A 108 3.663 10.012 4.701 1.00 0.19 H new ATOM 0 HB2 ASP A 108 5.314 11.850 4.911 1.00 0.28 H new ATOM 0 HB3 ASP A 108 5.627 11.786 3.188 1.00 0.28 H new ATOM 940 N GLN A 109 4.584 9.580 1.564 1.00 0.20 N ATOM 941 CA GLN A 109 4.106 9.303 0.217 1.00 0.20 C ATOM 942 C GLN A 109 3.217 8.061 0.192 1.00 0.17 C ATOM 943 O GLN A 109 2.075 8.107 -0.277 1.00 0.19 O ATOM 944 CB GLN A 109 5.304 9.131 -0.724 1.00 0.26 C ATOM 945 CG GLN A 109 4.964 8.446 -2.036 1.00 0.43 C ATOM 946 CD GLN A 109 6.150 8.354 -2.976 1.00 0.47 C ATOM 947 OE1 GLN A 109 7.046 9.199 -2.952 1.00 0.86 O ATOM 948 NE2 GLN A 109 6.158 7.336 -3.824 1.00 0.53 N ATOM 0 H GLN A 109 5.599 9.545 1.661 1.00 0.20 H new ATOM 0 HA GLN A 109 3.502 10.145 -0.121 1.00 0.20 H new ATOM 0 HB2 GLN A 109 5.729 10.112 -0.937 1.00 0.26 H new ATOM 0 HB3 GLN A 109 6.075 8.554 -0.213 1.00 0.26 H new ATOM 0 HG2 GLN A 109 4.591 7.443 -1.831 1.00 0.43 H new ATOM 0 HG3 GLN A 109 4.158 8.992 -2.527 1.00 0.43 H new ATOM 0 HE21 GLN A 109 5.397 6.657 -3.813 1.00 0.53 H new ATOM 0 HE22 GLN A 109 6.925 7.232 -4.488 1.00 0.53 H new ATOM 957 N VAL A 110 3.740 6.960 0.715 1.00 0.14 N ATOM 958 CA VAL A 110 3.005 5.705 0.745 1.00 0.14 C ATOM 959 C VAL A 110 1.769 5.810 1.633 1.00 0.13 C ATOM 960 O VAL A 110 0.689 5.345 1.268 1.00 0.15 O ATOM 961 CB VAL A 110 3.897 4.530 1.213 1.00 0.13 C ATOM 962 CG1 VAL A 110 4.645 3.942 0.041 1.00 0.16 C ATOM 963 CG2 VAL A 110 4.898 4.976 2.255 1.00 0.14 C ATOM 0 H VAL A 110 4.673 6.912 1.125 1.00 0.14 H new ATOM 0 HA VAL A 110 2.684 5.501 -0.277 1.00 0.14 H new ATOM 0 HB VAL A 110 3.241 3.779 1.653 1.00 0.13 H new ATOM 0 HG11 VAL A 110 5.269 3.117 0.384 1.00 0.16 H new ATOM 0 HG12 VAL A 110 3.933 3.576 -0.698 1.00 0.16 H new ATOM 0 HG13 VAL A 110 5.275 4.709 -0.411 1.00 0.16 H new ATOM 0 HG21 VAL A 110 5.508 4.126 2.561 1.00 0.14 H new ATOM 0 HG22 VAL A 110 5.540 5.750 1.835 1.00 0.14 H new ATOM 0 HG23 VAL A 110 4.369 5.374 3.121 1.00 0.14 H new ATOM 973 N ALA A 111 1.926 6.456 2.781 1.00 0.11 N ATOM 974 CA ALA A 111 0.829 6.618 3.734 1.00 0.10 C ATOM 975 C ALA A 111 -0.298 7.468 3.157 1.00 0.10 C ATOM 976 O ALA A 111 -1.474 7.171 3.362 1.00 0.10 O ATOM 977 CB ALA A 111 1.342 7.225 5.029 1.00 0.10 C ATOM 0 H ALA A 111 2.805 6.879 3.078 1.00 0.11 H new ATOM 0 HA ALA A 111 0.421 5.629 3.942 1.00 0.10 H new ATOM 0 HB1 ALA A 111 0.515 7.340 5.730 1.00 0.10 H new ATOM 0 HB2 ALA A 111 2.097 6.570 5.464 1.00 0.10 H new ATOM 0 HB3 ALA A 111 1.782 8.201 4.824 1.00 0.10 H new ATOM 983 N LYS A 112 0.056 8.520 2.438 1.00 0.13 N ATOM 984 CA LYS A 112 -0.935 9.391 1.836 1.00 0.16 C ATOM 985 C LYS A 112 -1.750 8.666 0.782 1.00 0.17 C ATOM 986 O LYS A 112 -2.959 8.870 0.684 1.00 0.20 O ATOM 987 CB LYS A 112 -0.265 10.623 1.245 1.00 0.20 C ATOM 988 CG LYS A 112 -0.427 11.839 2.126 1.00 0.32 C ATOM 989 CD LYS A 112 0.090 11.590 3.534 1.00 0.56 C ATOM 990 CE LYS A 112 -0.189 12.768 4.450 1.00 0.97 C ATOM 991 NZ LYS A 112 0.589 13.973 4.064 1.00 1.37 N ATOM 0 H LYS A 112 1.023 8.790 2.258 1.00 0.13 H new ATOM 0 HA LYS A 112 -1.623 9.707 2.620 1.00 0.16 H new ATOM 0 HB2 LYS A 112 0.796 10.422 1.098 1.00 0.20 H new ATOM 0 HB3 LYS A 112 -0.690 10.829 0.262 1.00 0.20 H new ATOM 0 HG2 LYS A 112 0.108 12.680 1.686 1.00 0.32 H new ATOM 0 HG3 LYS A 112 -1.480 12.118 2.170 1.00 0.32 H new ATOM 0 HD2 LYS A 112 -0.378 10.694 3.941 1.00 0.56 H new ATOM 0 HD3 LYS A 112 1.163 11.401 3.500 1.00 0.56 H new ATOM 0 HE2 LYS A 112 -1.253 13.001 4.426 1.00 0.97 H new ATOM 0 HE3 LYS A 112 0.054 12.494 5.477 1.00 0.97 H new ATOM 0 HZ1 LYS A 112 0.293 14.780 4.650 1.00 1.37 H new ATOM 0 HZ2 LYS A 112 1.603 13.793 4.209 1.00 1.37 H new ATOM 0 HZ3 LYS A 112 0.416 14.192 3.062 1.00 1.37 H new ATOM 1005 N PHE A 113 -1.095 7.826 -0.005 1.00 0.19 N ATOM 1006 CA PHE A 113 -1.802 7.012 -0.984 1.00 0.21 C ATOM 1007 C PHE A 113 -2.765 6.066 -0.266 1.00 0.20 C ATOM 1008 O PHE A 113 -3.918 5.900 -0.679 1.00 0.23 O ATOM 1009 CB PHE A 113 -0.827 6.218 -1.858 1.00 0.25 C ATOM 1010 CG PHE A 113 -1.457 5.739 -3.135 1.00 0.32 C ATOM 1011 CD1 PHE A 113 -2.299 4.641 -3.138 1.00 0.35 C ATOM 1012 CD2 PHE A 113 -1.222 6.402 -4.328 1.00 0.37 C ATOM 1013 CE1 PHE A 113 -2.899 4.211 -4.305 1.00 0.43 C ATOM 1014 CE2 PHE A 113 -1.816 5.975 -5.500 1.00 0.45 C ATOM 1015 CZ PHE A 113 -2.658 4.878 -5.489 1.00 0.47 C ATOM 0 H PHE A 113 -0.084 7.690 0.013 1.00 0.19 H new ATOM 0 HA PHE A 113 -2.367 7.675 -1.639 1.00 0.21 H new ATOM 0 HB2 PHE A 113 0.035 6.842 -2.094 1.00 0.25 H new ATOM 0 HB3 PHE A 113 -0.456 5.361 -1.296 1.00 0.25 H new ATOM 0 HD1 PHE A 113 -2.489 4.113 -2.215 1.00 0.35 H new ATOM 0 HD2 PHE A 113 -0.568 7.261 -4.342 1.00 0.37 H new ATOM 0 HE1 PHE A 113 -3.556 3.354 -4.291 1.00 0.43 H new ATOM 0 HE2 PHE A 113 -1.623 6.498 -6.425 1.00 0.45 H new ATOM 0 HZ PHE A 113 -3.125 4.544 -6.404 1.00 0.47 H new ATOM 1025 N ILE A 114 -2.279 5.463 0.819 1.00 0.18 N ATOM 1026 CA ILE A 114 -3.104 4.636 1.691 1.00 0.18 C ATOM 1027 C ILE A 114 -4.379 5.372 2.089 1.00 0.17 C ATOM 1028 O ILE A 114 -5.490 4.872 1.889 1.00 0.21 O ATOM 1029 CB ILE A 114 -2.326 4.258 2.959 1.00 0.16 C ATOM 1030 CG1 ILE A 114 -1.261 3.213 2.632 1.00 0.19 C ATOM 1031 CG2 ILE A 114 -3.265 3.748 4.040 1.00 0.18 C ATOM 1032 CD1 ILE A 114 -0.078 3.263 3.564 1.00 0.17 C ATOM 0 H ILE A 114 -1.306 5.535 1.115 1.00 0.18 H new ATOM 0 HA ILE A 114 -3.370 3.733 1.142 1.00 0.18 H new ATOM 0 HB ILE A 114 -1.832 5.152 3.339 1.00 0.16 H new ATOM 0 HG12 ILE A 114 -1.709 2.220 2.676 1.00 0.19 H new ATOM 0 HG13 ILE A 114 -0.916 3.362 1.609 1.00 0.19 H new ATOM 0 HG21 ILE A 114 -2.690 3.487 4.928 1.00 0.18 H new ATOM 0 HG22 ILE A 114 -3.987 4.525 4.291 1.00 0.18 H new ATOM 0 HG23 ILE A 114 -3.793 2.866 3.677 1.00 0.18 H new ATOM 0 HD11 ILE A 114 0.642 2.496 3.279 1.00 0.17 H new ATOM 0 HD12 ILE A 114 0.393 4.244 3.502 1.00 0.17 H new ATOM 0 HD13 ILE A 114 -0.412 3.085 4.586 1.00 0.17 H new ATOM 1044 N ILE A 115 -4.202 6.562 2.650 1.00 0.14 N ATOM 1045 CA ILE A 115 -5.317 7.405 3.041 1.00 0.17 C ATOM 1046 C ILE A 115 -6.228 7.696 1.864 1.00 0.21 C ATOM 1047 O ILE A 115 -7.434 7.513 1.952 1.00 0.30 O ATOM 1048 CB ILE A 115 -4.827 8.739 3.631 1.00 0.19 C ATOM 1049 CG1 ILE A 115 -4.220 8.506 5.008 1.00 0.18 C ATOM 1050 CG2 ILE A 115 -5.972 9.739 3.714 1.00 0.30 C ATOM 1051 CD1 ILE A 115 -3.395 9.665 5.509 1.00 0.22 C ATOM 0 H ILE A 115 -3.285 6.965 2.844 1.00 0.14 H new ATOM 0 HA ILE A 115 -5.874 6.857 3.800 1.00 0.17 H new ATOM 0 HB ILE A 115 -4.061 9.153 2.975 1.00 0.19 H new ATOM 0 HG12 ILE A 115 -5.021 8.307 5.720 1.00 0.18 H new ATOM 0 HG13 ILE A 115 -3.595 7.614 4.974 1.00 0.18 H new ATOM 0 HG21 ILE A 115 -5.607 10.676 4.134 1.00 0.30 H new ATOM 0 HG22 ILE A 115 -6.371 9.919 2.716 1.00 0.30 H new ATOM 0 HG23 ILE A 115 -6.759 9.338 4.352 1.00 0.30 H new ATOM 0 HD11 ILE A 115 -2.995 9.428 6.495 1.00 0.22 H new ATOM 0 HD12 ILE A 115 -2.572 9.851 4.819 1.00 0.22 H new ATOM 0 HD13 ILE A 115 -4.021 10.555 5.576 1.00 0.22 H new ATOM 1063 N ASP A 116 -5.634 8.117 0.758 1.00 0.21 N ATOM 1064 CA ASP A 116 -6.385 8.589 -0.402 1.00 0.31 C ATOM 1065 C ASP A 116 -7.256 7.482 -1.000 1.00 0.32 C ATOM 1066 O ASP A 116 -8.203 7.758 -1.734 1.00 0.44 O ATOM 1067 CB ASP A 116 -5.422 9.148 -1.453 1.00 0.43 C ATOM 1068 CG ASP A 116 -6.117 9.992 -2.504 1.00 0.90 C ATOM 1069 OD1 ASP A 116 -6.700 11.036 -2.142 1.00 1.43 O ATOM 1070 OD2 ASP A 116 -6.105 9.601 -3.692 1.00 1.21 O ATOM 0 H ASP A 116 -4.622 8.142 0.636 1.00 0.21 H new ATOM 0 HA ASP A 116 -7.054 9.384 -0.072 1.00 0.31 H new ATOM 0 HB2 ASP A 116 -4.661 9.750 -0.957 1.00 0.43 H new ATOM 0 HB3 ASP A 116 -4.906 8.321 -1.942 1.00 0.43 H new ATOM 1075 N ASN A 117 -6.938 6.232 -0.686 1.00 0.29 N ATOM 1076 CA ASN A 117 -7.771 5.114 -1.113 1.00 0.37 C ATOM 1077 C ASN A 117 -9.060 5.055 -0.285 1.00 0.42 C ATOM 1078 O ASN A 117 -10.138 4.792 -0.818 1.00 0.59 O ATOM 1079 CB ASN A 117 -7.005 3.790 -1.011 1.00 0.38 C ATOM 1080 CG ASN A 117 -7.784 2.621 -1.596 1.00 0.49 C ATOM 1081 OD1 ASN A 117 -7.726 2.366 -2.800 1.00 0.61 O ATOM 1082 ND2 ASN A 117 -8.492 1.885 -0.752 1.00 0.49 N ATOM 0 H ASN A 117 -6.117 5.968 -0.142 1.00 0.29 H new ATOM 0 HA ASN A 117 -8.038 5.271 -2.158 1.00 0.37 H new ATOM 0 HB2 ASN A 117 -6.052 3.884 -1.531 1.00 0.38 H new ATOM 0 HB3 ASN A 117 -6.778 3.584 0.035 1.00 0.38 H new ATOM 0 HD21 ASN A 117 -9.013 1.077 -1.093 1.00 0.49 H new ATOM 0 HD22 ASN A 117 -8.517 2.127 0.239 1.00 0.49 H new ATOM 1089 N THR A 118 -8.944 5.312 1.016 1.00 0.36 N ATOM 1090 CA THR A 118 -10.108 5.359 1.898 1.00 0.45 C ATOM 1091 C THR A 118 -10.487 6.800 2.225 1.00 0.48 C ATOM 1092 O THR A 118 -11.088 7.094 3.262 1.00 0.87 O ATOM 1093 CB THR A 118 -9.864 4.573 3.201 1.00 0.52 C ATOM 1094 OG1 THR A 118 -8.522 4.780 3.664 1.00 0.51 O ATOM 1095 CG2 THR A 118 -10.111 3.092 2.984 1.00 0.66 C ATOM 0 H THR A 118 -8.055 5.491 1.483 1.00 0.36 H new ATOM 0 HA THR A 118 -10.934 4.888 1.365 1.00 0.45 H new ATOM 0 HB THR A 118 -10.560 4.938 3.956 1.00 0.52 H new ATOM 0 HG1 THR A 118 -8.381 4.277 4.493 1.00 0.51 H new ATOM 0 HG21 THR A 118 -9.934 2.553 3.915 1.00 0.66 H new ATOM 0 HG22 THR A 118 -11.142 2.938 2.666 1.00 0.66 H new ATOM 0 HG23 THR A 118 -9.435 2.719 2.215 1.00 0.66 H new ATOM 1103 N LYS A 119 -10.113 7.692 1.328 1.00 0.36 N ATOM 1104 CA LYS A 119 -10.448 9.096 1.432 1.00 0.37 C ATOM 1105 C LYS A 119 -11.122 9.521 0.137 1.00 0.55 C ATOM 1106 O LYS A 119 -11.029 8.812 -0.867 1.00 1.19 O ATOM 1107 CB LYS A 119 -9.190 9.936 1.668 1.00 0.39 C ATOM 1108 CG LYS A 119 -9.478 11.412 1.853 1.00 0.74 C ATOM 1109 CD LYS A 119 -8.208 12.177 2.131 1.00 0.84 C ATOM 1110 CE LYS A 119 -7.226 12.066 0.975 1.00 0.97 C ATOM 1111 NZ LYS A 119 -7.769 12.645 -0.284 1.00 1.55 N ATOM 0 H LYS A 119 -9.564 7.459 0.501 1.00 0.36 H new ATOM 0 HA LYS A 119 -11.118 9.252 2.277 1.00 0.37 H new ATOM 0 HB2 LYS A 119 -8.672 9.561 2.551 1.00 0.39 H new ATOM 0 HB3 LYS A 119 -8.513 9.809 0.823 1.00 0.39 H new ATOM 0 HG2 LYS A 119 -9.957 11.808 0.958 1.00 0.74 H new ATOM 0 HG3 LYS A 119 -10.178 11.550 2.677 1.00 0.74 H new ATOM 0 HD2 LYS A 119 -8.445 13.226 2.309 1.00 0.84 H new ATOM 0 HD3 LYS A 119 -7.745 11.796 3.041 1.00 0.84 H new ATOM 0 HE2 LYS A 119 -6.300 12.577 1.238 1.00 0.97 H new ATOM 0 HE3 LYS A 119 -6.977 11.017 0.812 1.00 0.97 H new ATOM 0 HZ1 LYS A 119 -7.777 11.916 -1.026 1.00 1.55 H new ATOM 0 HZ2 LYS A 119 -8.739 12.983 -0.121 1.00 1.55 H new ATOM 0 HZ3 LYS A 119 -7.171 13.441 -0.586 1.00 1.55 H new