USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 194 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 13 CYS SG : rot 70:sc= -0.557 USER MOD Set 1.2: A 16 CYS SG : rot -50:sc=-0.00811 USER MOD Set 1.3: A 18 LYS NZ :NH3+ -164:sc= -0.269 (180deg=0) USER MOD Set 1.4: A 29 HIS : no HD1:sc= -3.02 K(o=-5.2,f=-6.8!) USER MOD Set 1.5: A 33 HIS : no HD1:sc= -1.36 K(o=-5.2,f=-6.5) USER MOD Single : A 9 LYS NZ :NH3+ -153:sc= 0.00322 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -55:sc= 0.0541 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0827 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc=-0.00861 X(o=-0.0086,f=-0.0086) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 4.692 5.295 -5.234 1.00 0.00 N ATOM 82 CA LYS A 9 4.770 5.321 -3.778 1.00 0.00 C ATOM 83 C LYS A 9 5.581 4.139 -3.256 1.00 0.00 C ATOM 84 O LYS A 9 5.531 3.034 -3.796 1.00 0.00 O ATOM 85 CB LYS A 9 3.366 5.297 -3.171 1.00 0.00 C ATOM 86 CG LYS A 9 2.721 6.669 -3.077 1.00 0.00 C ATOM 87 CD LYS A 9 1.212 6.567 -2.928 1.00 0.00 C ATOM 88 CE LYS A 9 0.520 6.525 -4.281 1.00 0.00 C ATOM 89 NZ LYS A 9 -0.920 6.164 -4.157 1.00 0.00 N ATOM 0 HA LYS A 9 5.271 6.243 -3.482 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.731 4.646 -3.772 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.418 4.860 -2.174 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.136 7.209 -2.226 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.961 7.247 -3.969 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.961 5.670 -2.362 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.843 7.418 -2.356 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.610 7.497 -4.765 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.022 5.801 -4.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.240 5.708 -5.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.046 5.508 -3.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.480 7.024 -3.989 1.00 0.00 H new ATOM 103 N PRO A 10 6.346 4.375 -2.179 1.00 0.00 N ATOM 104 CA PRO A 10 7.180 3.342 -1.560 1.00 0.00 C ATOM 105 C PRO A 10 6.352 2.271 -0.858 1.00 0.00 C ATOM 106 O PRO A 10 6.547 1.076 -1.080 1.00 0.00 O ATOM 107 CB PRO A 10 8.016 4.123 -0.542 1.00 0.00 C ATOM 108 CG PRO A 10 7.196 5.325 -0.222 1.00 0.00 C ATOM 109 CD PRO A 10 6.454 5.669 -1.484 1.00 0.00 C ATOM 0 HA PRO A 10 7.775 2.803 -2.298 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.211 3.528 0.350 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.984 4.403 -0.956 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.503 5.119 0.594 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.827 6.154 0.098 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.473 6.094 -1.270 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.996 6.402 -2.082 1.00 0.00 H new ATOM 117 N TYR A 11 5.426 2.707 -0.011 1.00 0.00 N ATOM 118 CA TYR A 11 4.568 1.785 0.725 1.00 0.00 C ATOM 119 C TYR A 11 3.498 1.192 -0.186 1.00 0.00 C ATOM 120 O TYR A 11 2.833 1.911 -0.932 1.00 0.00 O ATOM 121 CB TYR A 11 3.910 2.501 1.905 1.00 0.00 C ATOM 122 CG TYR A 11 4.889 3.243 2.786 1.00 0.00 C ATOM 123 CD1 TYR A 11 5.246 4.557 2.508 1.00 0.00 C ATOM 124 CD2 TYR A 11 5.456 2.632 3.897 1.00 0.00 C ATOM 125 CE1 TYR A 11 6.141 5.239 3.310 1.00 0.00 C ATOM 126 CE2 TYR A 11 6.351 3.306 4.706 1.00 0.00 C ATOM 127 CZ TYR A 11 6.690 4.609 4.407 1.00 0.00 C ATOM 128 OH TYR A 11 7.581 5.285 5.209 1.00 0.00 O ATOM 0 H TYR A 11 5.250 3.693 0.183 1.00 0.00 H new ATOM 0 HA TYR A 11 5.189 0.972 1.102 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.170 3.206 1.525 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.373 1.770 2.509 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.817 5.054 1.650 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.193 1.612 4.133 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.409 6.259 3.079 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.782 2.816 5.566 1.00 0.00 H new ATOM 0 HH TYR A 11 7.873 4.700 5.939 1.00 0.00 H new ATOM 138 N VAL A 12 3.337 -0.126 -0.119 1.00 0.00 N ATOM 139 CA VAL A 12 2.346 -0.817 -0.935 1.00 0.00 C ATOM 140 C VAL A 12 1.610 -1.878 -0.125 1.00 0.00 C ATOM 141 O VAL A 12 2.200 -2.871 0.301 1.00 0.00 O ATOM 142 CB VAL A 12 2.997 -1.484 -2.162 1.00 0.00 C ATOM 143 CG1 VAL A 12 1.957 -2.240 -2.973 1.00 0.00 C ATOM 144 CG2 VAL A 12 3.704 -0.446 -3.020 1.00 0.00 C ATOM 0 H VAL A 12 3.880 -0.736 0.492 1.00 0.00 H new ATOM 0 HA VAL A 12 1.634 -0.064 -1.274 1.00 0.00 H new ATOM 0 HB VAL A 12 3.741 -2.200 -1.813 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.435 -2.704 -3.835 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.501 -3.011 -2.352 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.188 -1.547 -3.314 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.158 -0.935 -3.882 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.982 0.296 -3.362 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.479 0.046 -2.432 1.00 0.00 H new ATOM 154 N CYS A 13 0.316 -1.661 0.085 1.00 0.00 N ATOM 155 CA CYS A 13 -0.503 -2.598 0.845 1.00 0.00 C ATOM 156 C CYS A 13 -0.159 -4.040 0.483 1.00 0.00 C ATOM 157 O CYS A 13 -0.185 -4.420 -0.688 1.00 0.00 O ATOM 158 CB CYS A 13 -1.988 -2.336 0.585 1.00 0.00 C ATOM 159 SG CYS A 13 -3.104 -3.112 1.799 1.00 0.00 S ATOM 0 H CYS A 13 -0.188 -0.844 -0.260 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.294 -2.448 1.904 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.161 -1.260 0.584 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.241 -2.701 -0.410 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.985 -2.510 2.945 1.00 0.00 H new ATOM 164 N SER A 14 0.163 -4.838 1.496 1.00 0.00 N ATOM 165 CA SER A 14 0.516 -6.236 1.284 1.00 0.00 C ATOM 166 C SER A 14 -0.711 -7.133 1.417 1.00 0.00 C ATOM 167 O SER A 14 -0.602 -8.303 1.781 1.00 0.00 O ATOM 168 CB SER A 14 1.589 -6.670 2.285 1.00 0.00 C ATOM 169 OG SER A 14 2.293 -7.807 1.817 1.00 0.00 O ATOM 0 H SER A 14 0.187 -4.540 2.471 1.00 0.00 H new ATOM 0 HA SER A 14 0.910 -6.336 0.273 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.287 -5.850 2.453 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.125 -6.895 3.245 1.00 0.00 H new ATOM 0 HG SER A 14 1.657 -8.525 1.614 1.00 0.00 H new ATOM 175 N ASP A 15 -1.879 -6.574 1.119 1.00 0.00 N ATOM 176 CA ASP A 15 -3.128 -7.321 1.203 1.00 0.00 C ATOM 177 C ASP A 15 -3.887 -7.262 -0.119 1.00 0.00 C ATOM 178 O ASP A 15 -4.467 -8.255 -0.559 1.00 0.00 O ATOM 179 CB ASP A 15 -4.002 -6.770 2.331 1.00 0.00 C ATOM 180 CG ASP A 15 -3.733 -7.453 3.658 1.00 0.00 C ATOM 181 OD1 ASP A 15 -3.578 -8.691 3.666 1.00 0.00 O ATOM 182 OD2 ASP A 15 -3.678 -6.748 4.688 1.00 0.00 O ATOM 0 H ASP A 15 -1.986 -5.606 0.817 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.886 -8.362 1.416 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.825 -5.699 2.434 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.052 -6.895 2.067 1.00 0.00 H new ATOM 187 N CYS A 16 -3.879 -6.092 -0.749 1.00 0.00 N ATOM 188 CA CYS A 16 -4.567 -5.903 -2.020 1.00 0.00 C ATOM 189 C CYS A 16 -3.582 -5.509 -3.118 1.00 0.00 C ATOM 190 O CYS A 16 -3.628 -6.039 -4.227 1.00 0.00 O ATOM 191 CB CYS A 16 -5.650 -4.831 -1.883 1.00 0.00 C ATOM 192 SG CYS A 16 -5.055 -3.258 -1.184 1.00 0.00 S ATOM 0 H CYS A 16 -3.403 -5.260 -0.400 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.034 -6.848 -2.296 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.083 -4.639 -2.865 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.450 -5.217 -1.252 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.393 -3.492 -0.090 1.00 0.00 H new ATOM 197 N GLY A 17 -2.692 -4.574 -2.800 1.00 0.00 N ATOM 198 CA GLY A 17 -1.710 -4.124 -3.768 1.00 0.00 C ATOM 199 C GLY A 17 -1.706 -2.618 -3.934 1.00 0.00 C ATOM 200 O GLY A 17 -1.022 -2.083 -4.808 1.00 0.00 O ATOM 0 H GLY A 17 -2.634 -4.120 -1.888 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.719 -4.454 -3.456 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.913 -4.592 -4.731 1.00 0.00 H new ATOM 204 N LYS A 18 -2.473 -1.930 -3.096 1.00 0.00 N ATOM 205 CA LYS A 18 -2.557 -0.475 -3.152 1.00 0.00 C ATOM 206 C LYS A 18 -1.211 0.161 -2.817 1.00 0.00 C ATOM 207 O LYS A 18 -0.228 -0.537 -2.573 1.00 0.00 O ATOM 208 CB LYS A 18 -3.628 0.033 -2.185 1.00 0.00 C ATOM 209 CG LYS A 18 -5.009 0.140 -2.808 1.00 0.00 C ATOM 210 CD LYS A 18 -6.104 0.005 -1.764 1.00 0.00 C ATOM 211 CE LYS A 18 -7.440 -0.349 -2.400 1.00 0.00 C ATOM 212 NZ LYS A 18 -8.360 -1.005 -1.429 1.00 0.00 N ATOM 0 H LYS A 18 -3.047 -2.357 -2.369 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.831 -0.191 -4.168 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.677 -0.636 -1.326 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.331 1.012 -1.809 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.106 1.099 -3.317 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.129 -0.635 -3.565 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.828 -0.764 -1.043 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.199 0.940 -1.212 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.908 0.555 -2.790 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.274 -1.013 -3.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.135 -1.470 -1.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.835 -1.715 -0.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.753 -0.289 -0.785 1.00 0.00 H new ATOM 226 N ALA A 19 -1.176 1.489 -2.807 1.00 0.00 N ATOM 227 CA ALA A 19 0.047 2.219 -2.498 1.00 0.00 C ATOM 228 C ALA A 19 -0.245 3.439 -1.632 1.00 0.00 C ATOM 229 O ALA A 19 -1.367 3.945 -1.613 1.00 0.00 O ATOM 230 CB ALA A 19 0.751 2.636 -3.781 1.00 0.00 C ATOM 0 H ALA A 19 -1.981 2.082 -3.009 1.00 0.00 H new ATOM 0 HA ALA A 19 0.704 1.556 -1.935 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.663 3.180 -3.535 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.003 1.749 -4.362 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.092 3.278 -4.366 1.00 0.00 H new ATOM 236 N PHE A 20 0.771 3.908 -0.915 1.00 0.00 N ATOM 237 CA PHE A 20 0.623 5.069 -0.045 1.00 0.00 C ATOM 238 C PHE A 20 1.965 5.762 0.170 1.00 0.00 C ATOM 239 O PHE A 20 2.977 5.113 0.438 1.00 0.00 O ATOM 240 CB PHE A 20 0.030 4.650 1.302 1.00 0.00 C ATOM 241 CG PHE A 20 -1.327 4.017 1.189 1.00 0.00 C ATOM 242 CD1 PHE A 20 -1.455 2.663 0.925 1.00 0.00 C ATOM 243 CD2 PHE A 20 -2.476 4.777 1.347 1.00 0.00 C ATOM 244 CE1 PHE A 20 -2.703 2.079 0.820 1.00 0.00 C ATOM 245 CE2 PHE A 20 -3.726 4.198 1.243 1.00 0.00 C ATOM 246 CZ PHE A 20 -3.840 2.846 0.980 1.00 0.00 C ATOM 0 H PHE A 20 1.706 3.501 -0.919 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.055 5.772 -0.530 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.710 3.949 1.787 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.039 5.526 1.948 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.570 2.057 0.800 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.393 5.834 1.554 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.789 1.023 0.613 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.613 4.801 1.367 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.816 2.391 0.900 1.00 0.00 H new ATOM 256 N THR A 21 1.966 7.086 0.051 1.00 0.00 N ATOM 257 CA THR A 21 3.182 7.869 0.231 1.00 0.00 C ATOM 258 C THR A 21 3.670 7.804 1.673 1.00 0.00 C ATOM 259 O THR A 21 4.849 7.562 1.931 1.00 0.00 O ATOM 260 CB THR A 21 2.964 9.343 -0.160 1.00 0.00 C ATOM 261 OG1 THR A 21 2.347 9.422 -1.450 1.00 0.00 O ATOM 262 CG2 THR A 21 4.284 10.099 -0.177 1.00 0.00 C ATOM 0 H THR A 21 1.138 7.639 -0.169 1.00 0.00 H new ATOM 0 HA THR A 21 3.937 7.435 -0.424 1.00 0.00 H new ATOM 0 HB THR A 21 2.311 9.800 0.583 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.210 10.362 -1.690 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.105 11.137 -0.456 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.737 10.062 0.814 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.957 9.640 -0.901 1.00 0.00 H new ATOM 270 N PHE A 22 2.755 8.021 2.613 1.00 0.00 N ATOM 271 CA PHE A 22 3.092 7.987 4.031 1.00 0.00 C ATOM 272 C PHE A 22 2.678 6.659 4.657 1.00 0.00 C ATOM 273 O PHE A 22 1.587 6.151 4.399 1.00 0.00 O ATOM 274 CB PHE A 22 2.412 9.144 4.766 1.00 0.00 C ATOM 275 CG PHE A 22 2.690 10.488 4.156 1.00 0.00 C ATOM 276 CD1 PHE A 22 3.896 11.131 4.383 1.00 0.00 C ATOM 277 CD2 PHE A 22 1.745 11.109 3.355 1.00 0.00 C ATOM 278 CE1 PHE A 22 4.155 12.368 3.822 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.998 12.345 2.792 1.00 0.00 C ATOM 280 CZ PHE A 22 3.204 12.976 3.027 1.00 0.00 C ATOM 0 H PHE A 22 1.774 8.222 2.418 1.00 0.00 H new ATOM 0 HA PHE A 22 4.173 8.091 4.124 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.335 8.974 4.776 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.744 9.149 5.804 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.643 10.661 5.006 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.800 10.621 3.169 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.100 12.858 4.005 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.253 12.817 2.169 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.403 13.943 2.590 1.00 0.00 H new ATOM 290 N LYS A 23 3.559 6.100 5.481 1.00 0.00 N ATOM 291 CA LYS A 23 3.287 4.831 6.145 1.00 0.00 C ATOM 292 C LYS A 23 1.950 4.876 6.879 1.00 0.00 C ATOM 293 O LYS A 23 1.123 3.976 6.736 1.00 0.00 O ATOM 294 CB LYS A 23 4.410 4.497 7.130 1.00 0.00 C ATOM 295 CG LYS A 23 4.397 3.053 7.600 1.00 0.00 C ATOM 296 CD LYS A 23 5.627 2.726 8.430 1.00 0.00 C ATOM 297 CE LYS A 23 5.445 3.137 9.883 1.00 0.00 C ATOM 298 NZ LYS A 23 6.747 3.240 10.599 1.00 0.00 N ATOM 0 H LYS A 23 4.467 6.506 5.704 1.00 0.00 H new ATOM 0 HA LYS A 23 3.237 4.054 5.382 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.370 4.708 6.659 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.329 5.153 7.997 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.499 2.870 8.190 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.352 2.389 6.737 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.830 1.656 8.376 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.495 3.236 8.013 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.930 4.097 9.927 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.809 2.410 10.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.579 3.522 11.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.228 2.318 10.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.345 3.952 10.132 1.00 0.00 H new ATOM 312 N SER A 24 1.746 5.930 7.663 1.00 0.00 N ATOM 313 CA SER A 24 0.510 6.090 8.420 1.00 0.00 C ATOM 314 C SER A 24 -0.706 5.836 7.535 1.00 0.00 C ATOM 315 O SER A 24 -1.570 5.026 7.868 1.00 0.00 O ATOM 316 CB SER A 24 0.434 7.496 9.020 1.00 0.00 C ATOM 317 OG SER A 24 1.302 7.622 10.134 1.00 0.00 O ATOM 0 H SER A 24 2.420 6.685 7.790 1.00 0.00 H new ATOM 0 HA SER A 24 0.509 5.357 9.227 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.700 8.233 8.262 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.590 7.709 9.327 1.00 0.00 H new ATOM 0 HG SER A 24 1.237 8.529 10.499 1.00 0.00 H new ATOM 323 N GLN A 25 -0.766 6.536 6.407 1.00 0.00 N ATOM 324 CA GLN A 25 -1.876 6.387 5.474 1.00 0.00 C ATOM 325 C GLN A 25 -2.134 4.916 5.164 1.00 0.00 C ATOM 326 O GLN A 25 -3.281 4.495 5.009 1.00 0.00 O ATOM 327 CB GLN A 25 -1.588 7.150 4.180 1.00 0.00 C ATOM 328 CG GLN A 25 -1.818 8.649 4.293 1.00 0.00 C ATOM 329 CD GLN A 25 -3.288 9.019 4.243 1.00 0.00 C ATOM 330 OE1 GLN A 25 -3.916 9.253 5.276 1.00 0.00 O ATOM 331 NE2 GLN A 25 -3.844 9.074 3.038 1.00 0.00 N ATOM 0 H GLN A 25 -0.059 7.212 6.117 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.769 6.802 5.942 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.554 6.971 3.885 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.220 6.753 3.386 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.388 9.009 5.228 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.292 9.156 3.484 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.285 8.872 2.209 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.830 9.318 2.942 1.00 0.00 H new ATOM 340 N LEU A 26 -1.061 4.139 5.076 1.00 0.00 N ATOM 341 CA LEU A 26 -1.170 2.713 4.785 1.00 0.00 C ATOM 342 C LEU A 26 -1.650 1.942 6.010 1.00 0.00 C ATOM 343 O LEU A 26 -2.642 1.216 5.949 1.00 0.00 O ATOM 344 CB LEU A 26 0.179 2.163 4.317 1.00 0.00 C ATOM 345 CG LEU A 26 0.306 0.640 4.282 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.662 0.046 3.271 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.736 0.232 3.958 1.00 0.00 C ATOM 0 H LEU A 26 -0.105 4.472 5.202 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.903 2.585 3.989 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.378 2.547 3.317 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.957 2.558 4.971 1.00 0.00 H new ATOM 0 HG LEU A 26 0.052 0.251 5.268 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.557 -1.039 3.260 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.683 0.309 3.547 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.441 0.442 2.280 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.808 -0.855 3.937 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.017 0.633 2.984 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.408 0.626 4.720 1.00 0.00 H new ATOM 359 N ILE A 27 -0.940 2.107 7.121 1.00 0.00 N ATOM 360 CA ILE A 27 -1.295 1.429 8.362 1.00 0.00 C ATOM 361 C ILE A 27 -2.791 1.534 8.636 1.00 0.00 C ATOM 362 O ILE A 27 -3.416 0.583 9.107 1.00 0.00 O ATOM 363 CB ILE A 27 -0.522 2.008 9.561 1.00 0.00 C ATOM 364 CG1 ILE A 27 0.984 1.837 9.356 1.00 0.00 C ATOM 365 CG2 ILE A 27 -0.966 1.336 10.852 1.00 0.00 C ATOM 366 CD1 ILE A 27 1.821 2.686 10.288 1.00 0.00 C ATOM 0 H ILE A 27 -0.116 2.704 7.187 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.023 0.381 8.238 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.741 3.073 9.635 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.245 0.789 9.500 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.233 2.089 8.325 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.411 1.756 11.691 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.032 1.505 11.002 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.774 0.265 10.789 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.878 2.514 10.086 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.588 3.739 10.129 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.600 2.418 11.321 1.00 0.00 H new ATOM 378 N VAL A 28 -3.362 2.697 8.338 1.00 0.00 N ATOM 379 CA VAL A 28 -4.786 2.926 8.549 1.00 0.00 C ATOM 380 C VAL A 28 -5.624 2.139 7.549 1.00 0.00 C ATOM 381 O VAL A 28 -6.614 1.504 7.915 1.00 0.00 O ATOM 382 CB VAL A 28 -5.138 4.421 8.432 1.00 0.00 C ATOM 383 CG1 VAL A 28 -6.632 4.635 8.619 1.00 0.00 C ATOM 384 CG2 VAL A 28 -4.344 5.235 9.443 1.00 0.00 C ATOM 0 H VAL A 28 -2.860 3.495 7.950 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.014 2.584 9.559 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.869 4.762 7.432 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -6.861 5.697 8.533 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.177 4.083 7.853 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -6.930 4.278 9.605 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.605 6.289 9.347 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.580 4.893 10.451 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.278 5.107 9.257 1.00 0.00 H new ATOM 394 N HIS A 29 -5.221 2.183 6.283 1.00 0.00 N ATOM 395 CA HIS A 29 -5.935 1.472 5.228 1.00 0.00 C ATOM 396 C HIS A 29 -6.086 -0.006 5.575 1.00 0.00 C ATOM 397 O HIS A 29 -7.194 -0.542 5.573 1.00 0.00 O ATOM 398 CB HIS A 29 -5.200 1.623 3.895 1.00 0.00 C ATOM 399 CG HIS A 29 -5.585 0.591 2.879 1.00 0.00 C ATOM 400 ND1 HIS A 29 -6.834 0.538 2.297 1.00 0.00 N ATOM 401 CD2 HIS A 29 -4.876 -0.428 2.341 1.00 0.00 C ATOM 402 CE1 HIS A 29 -6.877 -0.472 1.446 1.00 0.00 C ATOM 403 NE2 HIS A 29 -5.702 -1.074 1.454 1.00 0.00 N ATOM 0 H HIS A 29 -4.404 2.703 5.963 1.00 0.00 H new ATOM 0 HA HIS A 29 -6.929 1.909 5.138 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -5.401 2.614 3.489 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -4.126 1.563 4.073 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.852 -0.685 2.567 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -7.729 -0.757 0.846 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -5.449 -1.887 0.893 1.00 0.00 H new ATOM 411 N GLN A 30 -4.966 -0.657 5.870 1.00 0.00 N ATOM 412 CA GLN A 30 -4.975 -2.073 6.218 1.00 0.00 C ATOM 413 C GLN A 30 -6.221 -2.428 7.023 1.00 0.00 C ATOM 414 O GLN A 30 -6.778 -3.515 6.877 1.00 0.00 O ATOM 415 CB GLN A 30 -3.719 -2.433 7.013 1.00 0.00 C ATOM 416 CG GLN A 30 -2.438 -2.343 6.200 1.00 0.00 C ATOM 417 CD GLN A 30 -1.194 -2.496 7.053 1.00 0.00 C ATOM 418 OE1 GLN A 30 -1.273 -2.861 8.227 1.00 0.00 O ATOM 419 NE2 GLN A 30 -0.036 -2.217 6.467 1.00 0.00 N ATOM 0 H GLN A 30 -4.041 -0.227 5.875 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.987 -2.649 5.292 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.641 -1.768 7.873 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.823 -3.446 7.401 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.445 -3.116 5.432 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.405 -1.383 5.685 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.017 -1.918 5.492 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.835 -2.302 6.992 1.00 0.00 H new ATOM 428 N GLY A 31 -6.653 -1.502 7.874 1.00 0.00 N ATOM 429 CA GLY A 31 -7.830 -1.737 8.691 1.00 0.00 C ATOM 430 C GLY A 31 -9.038 -2.132 7.866 1.00 0.00 C ATOM 431 O GLY A 31 -9.739 -3.088 8.199 1.00 0.00 O ATOM 0 H GLY A 31 -6.209 -0.594 8.012 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.615 -2.523 9.415 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.060 -0.836 9.259 1.00 0.00 H new ATOM 435 N ILE A 32 -9.284 -1.394 6.789 1.00 0.00 N ATOM 436 CA ILE A 32 -10.417 -1.672 5.915 1.00 0.00 C ATOM 437 C ILE A 32 -10.537 -3.165 5.628 1.00 0.00 C ATOM 438 O ILE A 32 -11.636 -3.685 5.432 1.00 0.00 O ATOM 439 CB ILE A 32 -10.299 -0.912 4.581 1.00 0.00 C ATOM 440 CG1 ILE A 32 -9.188 -1.517 3.721 1.00 0.00 C ATOM 441 CG2 ILE A 32 -10.036 0.565 4.834 1.00 0.00 C ATOM 442 CD1 ILE A 32 -9.664 -2.628 2.811 1.00 0.00 C ATOM 0 H ILE A 32 -8.714 -0.599 6.501 1.00 0.00 H new ATOM 0 HA ILE A 32 -11.310 -1.332 6.439 1.00 0.00 H new ATOM 0 HB ILE A 32 -11.242 -1.006 4.042 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.739 -0.730 3.115 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -8.405 -1.903 4.373 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -9.955 1.089 3.881 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -10.858 0.987 5.411 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -9.106 0.679 5.391 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -8.823 -3.009 2.232 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -10.086 -3.434 3.411 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -10.426 -2.242 2.134 1.00 0.00 H new ATOM 454 N HIS A 33 -9.398 -3.851 5.607 1.00 0.00 N ATOM 455 CA HIS A 33 -9.375 -5.286 5.347 1.00 0.00 C ATOM 456 C HIS A 33 -9.868 -6.066 6.561 1.00 0.00 C ATOM 457 O HIS A 33 -10.859 -6.794 6.485 1.00 0.00 O ATOM 458 CB HIS A 33 -7.961 -5.735 4.977 1.00 0.00 C ATOM 459 CG HIS A 33 -7.532 -5.300 3.610 1.00 0.00 C ATOM 460 ND1 HIS A 33 -8.275 -5.544 2.474 1.00 0.00 N ATOM 461 CD2 HIS A 33 -6.430 -4.629 3.200 1.00 0.00 C ATOM 462 CE1 HIS A 33 -7.647 -5.045 1.425 1.00 0.00 C ATOM 463 NE2 HIS A 33 -6.525 -4.484 1.838 1.00 0.00 N ATOM 0 H HIS A 33 -8.480 -3.436 5.767 1.00 0.00 H new ATOM 0 HA HIS A 33 -10.044 -5.490 4.511 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -7.259 -5.340 5.712 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.907 -6.822 5.037 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.626 -4.274 3.827 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.992 -5.088 0.403 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -5.840 -4.019 1.242 1.00 0.00 H new