USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 328 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 34 CYS SG : rot -130:sc= -5.88! USER MOD Set 1.2: A 39 CYS SG : rot 103:sc= 0.0203 USER MOD Set 1.3: A 52 HIS : no HE2:sc= -8.7! C(o=-20!,f=-18!) USER MOD Set 1.4: A 56 HIS : no HE2:sc= -5.9! C(o=-20!,f=-17!) USER MOD Set 2.1: A 27 MET CE :methyl 161:sc= -0.969 (180deg=-1.23) USER MOD Set 2.2: A 31 THR OG1 : rot 64:sc= -2.47! USER MOD Single : A 22 LYS NZ :NH3+ -160:sc= -0.0123 (180deg=-0.16) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.534 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -1.39 K(o=-1.4,f=-6.1!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -4.21! C(o=-4.2!,f=-2.6!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -6.333 7.297 5.960 1.00 0.00 N ATOM 93 CA ILE A 20 -4.935 6.789 5.872 1.00 0.00 C ATOM 94 C ILE A 20 -4.581 6.548 4.407 1.00 0.00 C ATOM 95 O ILE A 20 -3.571 7.007 3.914 1.00 0.00 O ATOM 96 CB ILE A 20 -4.814 5.476 6.647 1.00 0.00 C ATOM 97 CG1 ILE A 20 -5.701 5.531 7.893 1.00 0.00 C ATOM 98 CG2 ILE A 20 -3.359 5.264 7.068 1.00 0.00 C ATOM 99 CD1 ILE A 20 -5.449 6.840 8.644 1.00 0.00 C ATOM 0 HA ILE A 20 -4.253 7.523 6.300 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.134 4.651 6.011 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.751 5.460 7.608 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.488 4.681 8.541 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.273 4.328 7.620 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.726 5.222 6.182 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.040 6.091 7.703 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.081 6.878 9.531 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.402 6.893 8.942 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.684 7.683 7.994 1.00 0.00 H new ATOM 111 N ASP A 21 -5.413 5.831 3.710 1.00 0.00 N ATOM 112 CA ASP A 21 -5.139 5.553 2.272 1.00 0.00 C ATOM 113 C ASP A 21 -5.431 6.808 1.449 1.00 0.00 C ATOM 114 O ASP A 21 -5.070 6.901 0.292 1.00 0.00 O ATOM 115 CB ASP A 21 -6.033 4.408 1.793 1.00 0.00 C ATOM 116 CG ASP A 21 -5.568 3.097 2.430 1.00 0.00 C ATOM 117 OD1 ASP A 21 -4.478 2.658 2.103 1.00 0.00 O ATOM 118 OD2 ASP A 21 -6.310 2.555 3.233 1.00 0.00 O ATOM 0 H ASP A 21 -6.274 5.423 4.073 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.093 5.271 2.148 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.071 4.607 2.060 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -5.993 4.331 0.706 1.00 0.00 H new ATOM 123 N LYS A 22 -6.081 7.776 2.035 1.00 0.00 N ATOM 124 CA LYS A 22 -6.394 9.025 1.285 1.00 0.00 C ATOM 125 C LYS A 22 -5.214 9.994 1.392 1.00 0.00 C ATOM 126 O LYS A 22 -5.280 11.118 0.936 1.00 0.00 O ATOM 127 CB LYS A 22 -7.645 9.677 1.879 1.00 0.00 C ATOM 128 CG LYS A 22 -8.398 10.433 0.782 1.00 0.00 C ATOM 129 CD LYS A 22 -8.471 11.918 1.142 1.00 0.00 C ATOM 130 CE LYS A 22 -9.824 12.223 1.787 1.00 0.00 C ATOM 131 NZ LYS A 22 -10.883 12.238 0.738 1.00 0.00 N ATOM 0 H LYS A 22 -6.409 7.756 3.001 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.572 8.784 0.237 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.290 8.917 2.319 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.366 10.361 2.680 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.893 10.305 -0.175 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.403 10.026 0.669 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.664 12.177 1.827 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.338 12.527 0.248 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.056 11.472 2.542 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.787 13.186 2.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.711 12.761 1.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.517 12.702 -0.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.161 11.262 0.511 1.00 0.00 H new ATOM 145 N TYR A 23 -4.132 9.571 1.990 1.00 0.00 N ATOM 146 CA TYR A 23 -2.954 10.474 2.121 1.00 0.00 C ATOM 147 C TYR A 23 -1.675 9.643 2.237 1.00 0.00 C ATOM 148 O TYR A 23 -0.747 10.008 2.930 1.00 0.00 O ATOM 149 CB TYR A 23 -3.113 11.342 3.370 1.00 0.00 C ATOM 150 CG TYR A 23 -3.903 12.578 3.019 1.00 0.00 C ATOM 151 CD1 TYR A 23 -3.430 13.455 2.036 1.00 0.00 C ATOM 152 CD2 TYR A 23 -5.112 12.846 3.673 1.00 0.00 C ATOM 153 CE1 TYR A 23 -4.164 14.601 1.707 1.00 0.00 C ATOM 154 CE2 TYR A 23 -5.846 13.991 3.345 1.00 0.00 C ATOM 155 CZ TYR A 23 -5.373 14.869 2.361 1.00 0.00 C ATOM 156 OH TYR A 23 -6.097 15.998 2.037 1.00 0.00 O ATOM 0 H TYR A 23 -4.014 8.641 2.392 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.890 11.111 1.239 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -3.622 10.782 4.154 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -2.134 11.620 3.761 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.498 13.248 1.531 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.478 12.169 4.431 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.798 15.278 0.949 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.778 14.198 3.851 1.00 0.00 H new ATOM 0 HH TYR A 23 -6.910 16.033 2.583 1.00 0.00 H new ATOM 166 N VAL A 24 -1.615 8.530 1.557 1.00 0.00 N ATOM 167 CA VAL A 24 -0.392 7.682 1.625 1.00 0.00 C ATOM 168 C VAL A 24 0.074 7.354 0.205 1.00 0.00 C ATOM 169 O VAL A 24 -0.600 6.665 -0.535 1.00 0.00 O ATOM 170 CB VAL A 24 -0.709 6.384 2.370 1.00 0.00 C ATOM 171 CG1 VAL A 24 0.497 5.446 2.299 1.00 0.00 C ATOM 172 CG2 VAL A 24 -1.019 6.702 3.834 1.00 0.00 C ATOM 0 H VAL A 24 -2.359 8.172 0.958 1.00 0.00 H new ATOM 0 HA VAL A 24 0.395 8.219 2.154 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.571 5.902 1.909 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.271 4.521 2.830 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.721 5.220 1.257 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.360 5.927 2.760 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.245 5.778 4.367 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.155 7.183 4.293 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.878 7.371 3.887 1.00 0.00 H new ATOM 182 N LYS A 25 1.217 7.847 -0.185 1.00 0.00 N ATOM 183 CA LYS A 25 1.716 7.565 -1.562 1.00 0.00 C ATOM 184 C LYS A 25 2.794 6.480 -1.508 1.00 0.00 C ATOM 185 O LYS A 25 3.955 6.755 -1.277 1.00 0.00 O ATOM 186 CB LYS A 25 2.307 8.842 -2.161 1.00 0.00 C ATOM 187 CG LYS A 25 1.971 8.911 -3.651 1.00 0.00 C ATOM 188 CD LYS A 25 2.335 10.294 -4.196 1.00 0.00 C ATOM 189 CE LYS A 25 3.492 10.163 -5.187 1.00 0.00 C ATOM 190 NZ LYS A 25 4.784 10.363 -4.472 1.00 0.00 N ATOM 0 H LYS A 25 1.826 8.431 0.388 1.00 0.00 H new ATOM 0 HA LYS A 25 0.889 7.220 -2.182 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.907 9.716 -1.647 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.388 8.856 -2.020 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.518 8.140 -4.193 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.909 8.717 -3.804 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.471 10.742 -4.687 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.616 10.957 -3.378 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.473 9.180 -5.657 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.387 10.899 -5.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.571 10.274 -5.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.801 11.310 -4.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.883 9.644 -3.727 1.00 0.00 H new ATOM 204 N GLU A 26 2.421 5.247 -1.725 1.00 0.00 N ATOM 205 CA GLU A 26 3.427 4.148 -1.692 1.00 0.00 C ATOM 206 C GLU A 26 4.123 4.058 -3.051 1.00 0.00 C ATOM 207 O GLU A 26 3.483 3.976 -4.081 1.00 0.00 O ATOM 208 CB GLU A 26 2.723 2.821 -1.390 1.00 0.00 C ATOM 209 CG GLU A 26 1.808 2.450 -2.558 1.00 0.00 C ATOM 210 CD GLU A 26 0.923 1.268 -2.161 1.00 0.00 C ATOM 211 OE1 GLU A 26 1.069 0.792 -1.046 1.00 0.00 O ATOM 212 OE2 GLU A 26 0.113 0.859 -2.976 1.00 0.00 O ATOM 0 H GLU A 26 1.464 4.954 -1.923 1.00 0.00 H new ATOM 0 HA GLU A 26 4.165 4.352 -0.917 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.460 2.035 -1.228 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.142 2.907 -0.472 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.189 3.304 -2.834 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.405 2.193 -3.433 1.00 0.00 H new ATOM 219 N MET A 27 5.428 4.074 -3.065 1.00 0.00 N ATOM 220 CA MET A 27 6.158 3.992 -4.361 1.00 0.00 C ATOM 221 C MET A 27 6.699 2.570 -4.557 1.00 0.00 C ATOM 222 O MET A 27 7.153 1.944 -3.615 1.00 0.00 O ATOM 223 CB MET A 27 7.324 4.981 -4.354 1.00 0.00 C ATOM 224 CG MET A 27 6.824 6.359 -3.914 1.00 0.00 C ATOM 225 SD MET A 27 7.378 7.609 -5.100 1.00 0.00 S ATOM 226 CE MET A 27 9.133 7.579 -4.660 1.00 0.00 C ATOM 0 H MET A 27 6.019 4.140 -2.236 1.00 0.00 H new ATOM 0 HA MET A 27 5.476 4.237 -5.175 1.00 0.00 H new ATOM 0 HB2 MET A 27 8.105 4.633 -3.678 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.767 5.044 -5.348 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.736 6.360 -3.850 1.00 0.00 H new ATOM 0 HG3 MET A 27 7.202 6.594 -2.919 1.00 0.00 H new ATOM 0 HE1 MET A 27 9.719 8.012 -5.471 1.00 0.00 H new ATOM 0 HE2 MET A 27 9.290 8.158 -3.750 1.00 0.00 H new ATOM 0 HE3 MET A 27 9.449 6.549 -4.494 1.00 0.00 H new ATOM 236 N PRO A 28 6.644 2.106 -5.783 1.00 0.00 N ATOM 237 CA PRO A 28 7.120 0.759 -6.139 1.00 0.00 C ATOM 238 C PRO A 28 8.644 0.711 -6.075 1.00 0.00 C ATOM 239 O PRO A 28 9.249 -0.338 -6.168 1.00 0.00 O ATOM 240 CB PRO A 28 6.602 0.551 -7.566 1.00 0.00 C ATOM 241 CG PRO A 28 6.340 1.962 -8.140 1.00 0.00 C ATOM 242 CD PRO A 28 6.128 2.888 -6.927 1.00 0.00 C ATOM 0 HA PRO A 28 6.768 -0.021 -5.464 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.333 0.014 -8.171 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.689 -0.045 -7.566 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.182 2.299 -8.744 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.463 1.962 -8.788 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.668 3.828 -7.044 1.00 0.00 H new ATOM 0 HD3 PRO A 28 5.075 3.139 -6.796 1.00 0.00 H new ATOM 250 N ASP A 29 9.266 1.841 -5.887 1.00 0.00 N ATOM 251 CA ASP A 29 10.745 1.863 -5.782 1.00 0.00 C ATOM 252 C ASP A 29 11.122 1.699 -4.310 1.00 0.00 C ATOM 253 O ASP A 29 12.219 2.022 -3.902 1.00 0.00 O ATOM 254 CB ASP A 29 11.283 3.195 -6.311 1.00 0.00 C ATOM 255 CG ASP A 29 10.865 4.326 -5.370 1.00 0.00 C ATOM 256 OD1 ASP A 29 9.794 4.225 -4.795 1.00 0.00 O ATOM 257 OD2 ASP A 29 11.623 5.273 -5.240 1.00 0.00 O ATOM 0 H ASP A 29 8.811 2.750 -5.802 1.00 0.00 H new ATOM 0 HA ASP A 29 11.176 1.055 -6.373 1.00 0.00 H new ATOM 0 HB2 ASP A 29 12.370 3.155 -6.388 1.00 0.00 H new ATOM 0 HB3 ASP A 29 10.899 3.382 -7.314 1.00 0.00 H new ATOM 262 N LYS A 30 10.201 1.208 -3.513 1.00 0.00 N ATOM 263 CA LYS A 30 10.460 1.014 -2.061 1.00 0.00 C ATOM 264 C LYS A 30 10.491 2.374 -1.373 1.00 0.00 C ATOM 265 O LYS A 30 11.452 2.734 -0.724 1.00 0.00 O ATOM 266 CB LYS A 30 11.792 0.293 -1.856 1.00 0.00 C ATOM 267 CG LYS A 30 11.738 -1.083 -2.520 1.00 0.00 C ATOM 268 CD LYS A 30 13.115 -1.743 -2.437 1.00 0.00 C ATOM 269 CE LYS A 30 13.047 -2.951 -1.500 1.00 0.00 C ATOM 270 NZ LYS A 30 13.330 -4.194 -2.271 1.00 0.00 N ATOM 0 H LYS A 30 9.268 0.931 -3.818 1.00 0.00 H new ATOM 0 HA LYS A 30 9.666 0.405 -1.629 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.605 0.882 -2.281 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.999 0.186 -0.791 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.993 -1.708 -2.027 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.432 -0.984 -3.562 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.440 -2.057 -3.429 1.00 0.00 H new ATOM 0 HD3 LYS A 30 13.852 -1.027 -2.072 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.770 -2.839 -0.692 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.061 -3.012 -1.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.284 -5.015 -1.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.624 -4.302 -3.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.280 -4.134 -2.690 1.00 0.00 H new ATOM 284 N THR A 31 9.442 3.135 -1.513 1.00 0.00 N ATOM 285 CA THR A 31 9.408 4.473 -0.870 1.00 0.00 C ATOM 286 C THR A 31 8.017 4.735 -0.293 1.00 0.00 C ATOM 287 O THR A 31 7.124 3.917 -0.392 1.00 0.00 O ATOM 288 CB THR A 31 9.739 5.543 -1.906 1.00 0.00 C ATOM 289 OG1 THR A 31 10.718 5.044 -2.807 1.00 0.00 O ATOM 290 CG2 THR A 31 10.275 6.792 -1.203 1.00 0.00 C ATOM 0 H THR A 31 8.608 2.886 -2.045 1.00 0.00 H new ATOM 0 HA THR A 31 10.142 4.504 -0.065 1.00 0.00 H new ATOM 0 HB THR A 31 8.837 5.802 -2.460 1.00 0.00 H new ATOM 0 HG1 THR A 31 10.350 4.282 -3.301 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.511 7.555 -1.945 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.520 7.175 -0.516 1.00 0.00 H new ATOM 0 HG23 THR A 31 11.177 6.537 -0.646 1.00 0.00 H new ATOM 298 N PHE A 32 7.829 5.876 0.309 1.00 0.00 N ATOM 299 CA PHE A 32 6.502 6.210 0.897 1.00 0.00 C ATOM 300 C PHE A 32 6.415 7.725 1.078 1.00 0.00 C ATOM 301 O PHE A 32 7.402 8.381 1.348 1.00 0.00 O ATOM 302 CB PHE A 32 6.353 5.520 2.255 1.00 0.00 C ATOM 303 CG PHE A 32 5.434 4.331 2.116 1.00 0.00 C ATOM 304 CD1 PHE A 32 4.052 4.492 2.273 1.00 0.00 C ATOM 305 CD2 PHE A 32 5.962 3.067 1.830 1.00 0.00 C ATOM 306 CE1 PHE A 32 3.200 3.390 2.144 1.00 0.00 C ATOM 307 CE2 PHE A 32 5.110 1.964 1.700 1.00 0.00 C ATOM 308 CZ PHE A 32 3.728 2.125 1.858 1.00 0.00 C ATOM 0 H PHE A 32 8.543 6.596 0.420 1.00 0.00 H new ATOM 0 HA PHE A 32 5.705 5.868 0.236 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.328 5.199 2.621 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.952 6.220 2.988 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.644 5.467 2.494 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.028 2.942 1.709 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.134 3.515 2.265 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.518 0.989 1.478 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.070 1.274 1.759 1.00 0.00 H new ATOM 318 N GLU A 33 5.252 8.295 0.923 1.00 0.00 N ATOM 319 CA GLU A 33 5.136 9.771 1.078 1.00 0.00 C ATOM 320 C GLU A 33 3.775 10.146 1.668 1.00 0.00 C ATOM 321 O GLU A 33 2.823 10.388 0.953 1.00 0.00 O ATOM 322 CB GLU A 33 5.293 10.433 -0.292 1.00 0.00 C ATOM 323 CG GLU A 33 6.565 11.284 -0.308 1.00 0.00 C ATOM 324 CD GLU A 33 6.196 12.755 -0.108 1.00 0.00 C ATOM 325 OE1 GLU A 33 5.440 13.271 -0.913 1.00 0.00 O ATOM 326 OE2 GLU A 33 6.677 13.340 0.849 1.00 0.00 O ATOM 0 H GLU A 33 4.385 7.808 0.698 1.00 0.00 H new ATOM 0 HA GLU A 33 5.917 10.117 1.755 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.342 9.672 -1.071 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.424 11.055 -0.508 1.00 0.00 H new ATOM 0 HG2 GLU A 33 7.244 10.958 0.480 1.00 0.00 H new ATOM 0 HG3 GLU A 33 7.090 11.155 -1.254 1.00 0.00 H new ATOM 333 N CYS A 34 3.683 10.225 2.967 1.00 0.00 N ATOM 334 CA CYS A 34 2.393 10.618 3.603 1.00 0.00 C ATOM 335 C CYS A 34 2.013 12.003 3.069 1.00 0.00 C ATOM 336 O CYS A 34 2.526 13.010 3.515 1.00 0.00 O ATOM 337 CB CYS A 34 2.589 10.669 5.120 1.00 0.00 C ATOM 338 SG CYS A 34 1.029 11.057 5.955 1.00 0.00 S ATOM 0 H CYS A 34 4.446 10.034 3.616 1.00 0.00 H new ATOM 0 HA CYS A 34 1.602 9.903 3.374 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.969 9.711 5.475 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.338 11.421 5.370 1.00 0.00 H new ATOM 0 HG CYS A 34 1.218 12.028 6.798 1.00 0.00 H new ATOM 343 N LEU A 35 1.147 12.061 2.093 1.00 0.00 N ATOM 344 CA LEU A 35 0.773 13.379 1.506 1.00 0.00 C ATOM 345 C LEU A 35 -0.238 14.113 2.392 1.00 0.00 C ATOM 346 O LEU A 35 -0.833 15.088 1.978 1.00 0.00 O ATOM 347 CB LEU A 35 0.171 13.166 0.115 1.00 0.00 C ATOM 348 CG LEU A 35 -0.906 12.082 0.176 1.00 0.00 C ATOM 349 CD1 LEU A 35 -2.112 12.515 -0.659 1.00 0.00 C ATOM 350 CD2 LEU A 35 -0.343 10.773 -0.386 1.00 0.00 C ATOM 0 H LEU A 35 0.683 11.253 1.678 1.00 0.00 H new ATOM 0 HA LEU A 35 1.673 13.989 1.435 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.259 14.098 -0.252 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.952 12.877 -0.589 1.00 0.00 H new ATOM 0 HG LEU A 35 -1.214 11.933 1.211 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.880 11.743 -0.616 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.513 13.448 -0.263 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.804 12.663 -1.694 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.109 9.999 -0.343 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.037 10.923 -1.421 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.518 10.464 0.206 1.00 0.00 H new ATOM 362 N PHE A 36 -0.437 13.680 3.607 1.00 0.00 N ATOM 363 CA PHE A 36 -1.406 14.397 4.482 1.00 0.00 C ATOM 364 C PHE A 36 -1.015 15.877 4.534 1.00 0.00 C ATOM 365 O PHE A 36 0.157 16.200 4.550 1.00 0.00 O ATOM 366 CB PHE A 36 -1.353 13.804 5.888 1.00 0.00 C ATOM 367 CG PHE A 36 -2.236 14.602 6.819 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.800 15.837 7.319 1.00 0.00 C ATOM 369 CD2 PHE A 36 -3.483 14.097 7.198 1.00 0.00 C ATOM 370 CE1 PHE A 36 -2.612 16.561 8.198 1.00 0.00 C ATOM 371 CE2 PHE A 36 -4.297 14.823 8.074 1.00 0.00 C ATOM 372 CZ PHE A 36 -3.861 16.055 8.576 1.00 0.00 C ATOM 0 H PHE A 36 0.023 12.872 4.027 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.417 14.293 4.087 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.680 12.764 5.866 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.327 13.808 6.255 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.837 16.229 7.026 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.819 13.145 6.814 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.275 17.511 8.585 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.262 14.433 8.363 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.488 16.615 9.254 1.00 0.00 H new ATOM 382 N PRO A 37 -2.002 16.735 4.558 1.00 0.00 N ATOM 383 CA PRO A 37 -1.775 18.188 4.606 1.00 0.00 C ATOM 384 C PRO A 37 -1.329 18.600 6.006 1.00 0.00 C ATOM 385 O PRO A 37 -2.123 18.738 6.913 1.00 0.00 O ATOM 386 CB PRO A 37 -3.138 18.783 4.243 1.00 0.00 C ATOM 387 CG PRO A 37 -4.184 17.686 4.553 1.00 0.00 C ATOM 388 CD PRO A 37 -3.425 16.344 4.546 1.00 0.00 C ATOM 0 HA PRO A 37 -0.991 18.531 3.931 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -3.336 19.685 4.823 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -3.171 19.067 3.191 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.654 17.861 5.521 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.979 17.686 3.807 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.679 15.738 5.416 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.669 15.753 3.663 1.00 0.00 H new ATOM 396 N GLY A 38 -0.052 18.774 6.180 1.00 0.00 N ATOM 397 CA GLY A 38 0.487 19.148 7.513 1.00 0.00 C ATOM 398 C GLY A 38 1.588 18.152 7.874 1.00 0.00 C ATOM 399 O GLY A 38 2.353 18.358 8.794 1.00 0.00 O ATOM 0 H GLY A 38 0.650 18.672 5.447 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.883 20.163 7.493 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.304 19.130 8.263 1.00 0.00 H new ATOM 403 N CYS A 39 1.670 17.069 7.143 1.00 0.00 N ATOM 404 CA CYS A 39 2.719 16.049 7.427 1.00 0.00 C ATOM 405 C CYS A 39 4.065 16.541 6.892 1.00 0.00 C ATOM 406 O CYS A 39 4.133 17.485 6.131 1.00 0.00 O ATOM 407 CB CYS A 39 2.352 14.738 6.729 1.00 0.00 C ATOM 408 SG CYS A 39 3.354 13.389 7.402 1.00 0.00 S ATOM 0 H CYS A 39 1.053 16.849 6.361 1.00 0.00 H new ATOM 0 HA CYS A 39 2.788 15.888 8.503 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.293 14.523 6.871 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.518 14.827 5.655 1.00 0.00 H new ATOM 0 HG CYS A 39 2.636 12.684 8.224 1.00 0.00 H new ATOM 413 N THR A 40 5.137 15.905 7.278 1.00 0.00 N ATOM 414 CA THR A 40 6.474 16.333 6.785 1.00 0.00 C ATOM 415 C THR A 40 7.470 15.184 6.952 1.00 0.00 C ATOM 416 O THR A 40 8.646 15.398 7.171 1.00 0.00 O ATOM 417 CB THR A 40 6.951 17.546 7.587 1.00 0.00 C ATOM 418 OG1 THR A 40 5.855 18.094 8.306 1.00 0.00 O ATOM 419 CG2 THR A 40 7.519 18.600 6.636 1.00 0.00 C ATOM 0 H THR A 40 5.143 15.107 7.914 1.00 0.00 H new ATOM 0 HA THR A 40 6.404 16.602 5.731 1.00 0.00 H new ATOM 0 HB THR A 40 7.728 17.237 8.286 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.158 18.870 8.822 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.858 19.463 7.210 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.359 18.178 6.085 1.00 0.00 H new ATOM 0 HG23 THR A 40 6.745 18.912 5.935 1.00 0.00 H new ATOM 427 N LYS A 41 7.012 13.963 6.856 1.00 0.00 N ATOM 428 CA LYS A 41 7.942 12.809 7.014 1.00 0.00 C ATOM 429 C LYS A 41 7.601 11.717 5.998 1.00 0.00 C ATOM 430 O LYS A 41 6.461 11.329 5.844 1.00 0.00 O ATOM 431 CB LYS A 41 7.813 12.243 8.430 1.00 0.00 C ATOM 432 CG LYS A 41 8.547 10.903 8.515 1.00 0.00 C ATOM 433 CD LYS A 41 8.789 10.544 9.982 1.00 0.00 C ATOM 434 CE LYS A 41 7.462 10.576 10.743 1.00 0.00 C ATOM 435 NZ LYS A 41 7.728 10.684 12.204 1.00 0.00 N ATOM 0 H LYS A 41 6.039 13.717 6.676 1.00 0.00 H new ATOM 0 HA LYS A 41 8.964 13.148 6.844 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.230 12.944 9.152 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.762 12.110 8.685 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.959 10.123 8.031 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.497 10.962 7.983 1.00 0.00 H new ATOM 0 HD2 LYS A 41 9.238 9.554 10.055 1.00 0.00 H new ATOM 0 HD3 LYS A 41 9.493 11.247 10.428 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.860 11.421 10.409 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.889 9.673 10.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.826 10.706 12.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.286 9.864 12.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.258 11.558 12.397 1.00 0.00 H new ATOM 449 N THR A 42 8.589 11.213 5.308 1.00 0.00 N ATOM 450 CA THR A 42 8.336 10.138 4.307 1.00 0.00 C ATOM 451 C THR A 42 9.006 8.847 4.785 1.00 0.00 C ATOM 452 O THR A 42 9.824 8.862 5.683 1.00 0.00 O ATOM 453 CB THR A 42 8.924 10.548 2.955 1.00 0.00 C ATOM 454 OG1 THR A 42 10.286 10.151 2.892 1.00 0.00 O ATOM 455 CG2 THR A 42 8.824 12.067 2.792 1.00 0.00 C ATOM 0 H THR A 42 9.564 11.501 5.395 1.00 0.00 H new ATOM 0 HA THR A 42 7.263 9.980 4.198 1.00 0.00 H new ATOM 0 HB THR A 42 8.367 10.062 2.154 1.00 0.00 H new ATOM 0 HG1 THR A 42 10.663 10.412 2.026 1.00 0.00 H new ATOM 0 HG21 THR A 42 9.243 12.358 1.829 1.00 0.00 H new ATOM 0 HG22 THR A 42 7.778 12.370 2.839 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.380 12.556 3.592 1.00 0.00 H new ATOM 463 N PHE A 43 8.664 7.729 4.205 1.00 0.00 N ATOM 464 CA PHE A 43 9.288 6.450 4.650 1.00 0.00 C ATOM 465 C PHE A 43 9.527 5.541 3.442 1.00 0.00 C ATOM 466 O PHE A 43 9.547 5.986 2.312 1.00 0.00 O ATOM 467 CB PHE A 43 8.359 5.745 5.640 1.00 0.00 C ATOM 468 CG PHE A 43 7.568 6.773 6.418 1.00 0.00 C ATOM 469 CD1 PHE A 43 6.547 7.496 5.788 1.00 0.00 C ATOM 470 CD2 PHE A 43 7.859 7.003 7.769 1.00 0.00 C ATOM 471 CE1 PHE A 43 5.818 8.450 6.509 1.00 0.00 C ATOM 472 CE2 PHE A 43 7.129 7.956 8.489 1.00 0.00 C ATOM 473 CZ PHE A 43 6.109 8.679 7.859 1.00 0.00 C ATOM 0 H PHE A 43 7.985 7.645 3.448 1.00 0.00 H new ATOM 0 HA PHE A 43 10.241 6.666 5.133 1.00 0.00 H new ATOM 0 HB2 PHE A 43 7.681 5.079 5.106 1.00 0.00 H new ATOM 0 HB3 PHE A 43 8.942 5.127 6.323 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.322 7.318 4.747 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.646 6.445 8.255 1.00 0.00 H new ATOM 0 HE1 PHE A 43 5.032 9.009 6.024 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.353 8.134 9.531 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.546 9.414 8.415 1.00 0.00 H new ATOM 483 N LYS A 44 9.709 4.269 3.675 1.00 0.00 N ATOM 484 CA LYS A 44 9.949 3.330 2.542 1.00 0.00 C ATOM 485 C LYS A 44 9.011 2.127 2.665 1.00 0.00 C ATOM 486 O LYS A 44 8.172 2.067 3.542 1.00 0.00 O ATOM 487 CB LYS A 44 11.401 2.849 2.579 1.00 0.00 C ATOM 488 CG LYS A 44 12.318 3.951 2.048 1.00 0.00 C ATOM 489 CD LYS A 44 13.477 4.164 3.023 1.00 0.00 C ATOM 490 CE LYS A 44 13.650 5.660 3.291 1.00 0.00 C ATOM 491 NZ LYS A 44 15.068 5.938 3.656 1.00 0.00 N ATOM 0 H LYS A 44 9.702 3.840 4.600 1.00 0.00 H new ATOM 0 HA LYS A 44 9.758 3.843 1.599 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.682 2.587 3.599 1.00 0.00 H new ATOM 0 HB3 LYS A 44 11.512 1.947 1.976 1.00 0.00 H new ATOM 0 HG2 LYS A 44 12.701 3.678 1.065 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.757 4.878 1.925 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.282 3.637 3.957 1.00 0.00 H new ATOM 0 HD3 LYS A 44 14.396 3.749 2.608 1.00 0.00 H new ATOM 0 HE2 LYS A 44 13.372 6.233 2.407 1.00 0.00 H new ATOM 0 HE3 LYS A 44 12.987 5.975 4.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 15.187 6.955 3.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 15.318 5.401 4.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.690 5.652 2.873 1.00 0.00 H new ATOM 505 N ARG A 45 9.151 1.167 1.792 1.00 0.00 N ATOM 506 CA ARG A 45 8.271 -0.035 1.856 1.00 0.00 C ATOM 507 C ARG A 45 8.144 -0.497 3.308 1.00 0.00 C ATOM 508 O ARG A 45 9.038 -1.114 3.854 1.00 0.00 O ATOM 509 CB ARG A 45 8.881 -1.158 1.014 1.00 0.00 C ATOM 510 CG ARG A 45 7.765 -1.956 0.339 1.00 0.00 C ATOM 511 CD ARG A 45 8.355 -2.792 -0.800 1.00 0.00 C ATOM 512 NE ARG A 45 7.993 -4.224 -0.604 1.00 0.00 N ATOM 513 CZ ARG A 45 8.930 -5.125 -0.489 1.00 0.00 C ATOM 514 NH1 ARG A 45 9.814 -5.274 -1.438 1.00 0.00 N ATOM 515 NH2 ARG A 45 8.983 -5.879 0.575 1.00 0.00 N ATOM 0 H ARG A 45 9.837 1.163 1.037 1.00 0.00 H new ATOM 0 HA ARG A 45 7.284 0.215 1.467 1.00 0.00 H new ATOM 0 HB2 ARG A 45 9.550 -0.740 0.261 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.481 -1.814 1.644 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.276 -2.605 1.066 1.00 0.00 H new ATOM 0 HG3 ARG A 45 7.003 -1.280 -0.048 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.977 -2.438 -1.759 1.00 0.00 H new ATOM 0 HD3 ARG A 45 9.439 -2.680 -0.824 1.00 0.00 H new ATOM 0 HE ARG A 45 7.012 -4.500 -0.560 1.00 0.00 H new ATOM 0 HH11 ARG A 45 9.773 -4.686 -2.270 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.546 -5.979 -1.347 1.00 0.00 H new ATOM 0 HH21 ARG A 45 8.292 -5.764 1.316 1.00 0.00 H new ATOM 0 HH22 ARG A 45 9.715 -6.583 0.665 1.00 0.00 H new ATOM 529 N ARG A 46 7.040 -0.205 3.939 1.00 0.00 N ATOM 530 CA ARG A 46 6.858 -0.629 5.356 1.00 0.00 C ATOM 531 C ARG A 46 5.385 -0.486 5.746 1.00 0.00 C ATOM 532 O ARG A 46 4.534 -0.238 4.916 1.00 0.00 O ATOM 533 CB ARG A 46 7.715 0.254 6.266 1.00 0.00 C ATOM 534 CG ARG A 46 8.690 -0.620 7.058 1.00 0.00 C ATOM 535 CD ARG A 46 9.894 0.221 7.488 1.00 0.00 C ATOM 536 NE ARG A 46 10.900 -0.656 8.152 1.00 0.00 N ATOM 537 CZ ARG A 46 11.664 -1.433 7.433 1.00 0.00 C ATOM 538 NH1 ARG A 46 12.728 -0.948 6.856 1.00 0.00 N ATOM 539 NH2 ARG A 46 11.362 -2.694 7.291 1.00 0.00 N ATOM 0 H ARG A 46 6.257 0.308 3.535 1.00 0.00 H new ATOM 0 HA ARG A 46 7.163 -1.669 5.467 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.265 0.982 5.670 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.078 0.817 6.949 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.193 -1.037 7.934 1.00 0.00 H new ATOM 0 HG3 ARG A 46 9.019 -1.461 6.448 1.00 0.00 H new ATOM 0 HD2 ARG A 46 10.338 0.710 6.621 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.576 1.009 8.170 1.00 0.00 H new ATOM 0 HE ARG A 46 10.991 -0.649 9.168 1.00 0.00 H new ATOM 0 HH11 ARG A 46 12.963 0.038 6.966 1.00 0.00 H new ATOM 0 HH12 ARG A 46 13.325 -1.555 6.294 1.00 0.00 H new ATOM 0 HH21 ARG A 46 10.529 -3.073 7.742 1.00 0.00 H new ATOM 0 HH22 ARG A 46 11.959 -3.301 6.729 1.00 0.00 H new ATOM 553 N TYR A 47 5.081 -0.641 7.005 1.00 0.00 N ATOM 554 CA TYR A 47 3.666 -0.515 7.455 1.00 0.00 C ATOM 555 C TYR A 47 3.648 0.223 8.784 1.00 0.00 C ATOM 556 O TYR A 47 2.766 0.033 9.599 1.00 0.00 O ATOM 557 CB TYR A 47 3.037 -1.898 7.669 1.00 0.00 C ATOM 558 CG TYR A 47 4.058 -2.978 7.418 1.00 0.00 C ATOM 559 CD1 TYR A 47 4.563 -3.173 6.131 1.00 0.00 C ATOM 560 CD2 TYR A 47 4.498 -3.779 8.477 1.00 0.00 C ATOM 561 CE1 TYR A 47 5.511 -4.175 5.896 1.00 0.00 C ATOM 562 CE2 TYR A 47 5.447 -4.781 8.245 1.00 0.00 C ATOM 563 CZ TYR A 47 5.953 -4.981 6.953 1.00 0.00 C ATOM 564 OH TYR A 47 6.887 -5.970 6.723 1.00 0.00 O ATOM 0 H TYR A 47 5.753 -0.850 7.743 1.00 0.00 H new ATOM 0 HA TYR A 47 3.101 0.021 6.693 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.655 -1.978 8.687 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.188 -2.027 6.998 1.00 0.00 H new ATOM 0 HD1 TYR A 47 4.222 -2.551 5.317 1.00 0.00 H new ATOM 0 HD2 TYR A 47 4.106 -3.624 9.471 1.00 0.00 H new ATOM 0 HE1 TYR A 47 5.902 -4.327 4.901 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.789 -5.400 9.061 1.00 0.00 H new ATOM 0 HH TYR A 47 7.085 -6.435 7.563 1.00 0.00 H new ATOM 574 N ASN A 48 4.616 1.056 9.020 1.00 0.00 N ATOM 575 CA ASN A 48 4.645 1.788 10.303 1.00 0.00 C ATOM 576 C ASN A 48 4.271 3.245 10.048 1.00 0.00 C ATOM 577 O ASN A 48 3.942 3.988 10.953 1.00 0.00 O ATOM 578 CB ASN A 48 6.050 1.717 10.909 1.00 0.00 C ATOM 579 CG ASN A 48 6.668 0.350 10.607 1.00 0.00 C ATOM 580 OD1 ASN A 48 7.070 0.086 9.491 1.00 0.00 O ATOM 581 ND2 ASN A 48 6.761 -0.534 11.560 1.00 0.00 N ATOM 0 H ASN A 48 5.384 1.259 8.381 1.00 0.00 H new ATOM 0 HA ASN A 48 3.936 1.339 10.998 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.675 2.509 10.498 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.001 1.876 11.986 1.00 0.00 H new ATOM 0 HD21 ASN A 48 7.171 -1.448 11.369 1.00 0.00 H new ATOM 0 HD22 ASN A 48 6.423 -0.312 12.497 1.00 0.00 H new ATOM 588 N ILE A 49 4.314 3.655 8.812 1.00 0.00 N ATOM 589 CA ILE A 49 3.955 5.060 8.484 1.00 0.00 C ATOM 590 C ILE A 49 2.431 5.159 8.401 1.00 0.00 C ATOM 591 O ILE A 49 1.843 6.160 8.760 1.00 0.00 O ATOM 592 CB ILE A 49 4.631 5.509 7.157 1.00 0.00 C ATOM 593 CG1 ILE A 49 3.586 5.909 6.108 1.00 0.00 C ATOM 594 CG2 ILE A 49 5.500 4.390 6.577 1.00 0.00 C ATOM 595 CD1 ILE A 49 2.896 4.661 5.561 1.00 0.00 C ATOM 0 H ILE A 49 4.582 3.077 8.015 1.00 0.00 H new ATOM 0 HA ILE A 49 4.318 5.731 9.263 1.00 0.00 H new ATOM 0 HB ILE A 49 5.254 6.371 7.395 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.849 6.578 6.553 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.064 6.457 5.296 1.00 0.00 H new ATOM 0 HG21 ILE A 49 5.961 4.731 5.650 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.278 4.125 7.293 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.881 3.516 6.375 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.155 4.952 4.816 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.637 4.008 5.100 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.403 4.131 6.376 1.00 0.00 H new ATOM 607 N ARG A 50 1.785 4.121 7.946 1.00 0.00 N ATOM 608 CA ARG A 50 0.300 4.156 7.863 1.00 0.00 C ATOM 609 C ARG A 50 -0.250 4.372 9.270 1.00 0.00 C ATOM 610 O ARG A 50 -1.179 5.127 9.478 1.00 0.00 O ATOM 611 CB ARG A 50 -0.218 2.830 7.302 1.00 0.00 C ATOM 612 CG ARG A 50 0.543 2.485 6.020 1.00 0.00 C ATOM 613 CD ARG A 50 -0.183 1.356 5.284 1.00 0.00 C ATOM 614 NE ARG A 50 0.194 1.379 3.843 1.00 0.00 N ATOM 615 CZ ARG A 50 0.297 0.261 3.178 1.00 0.00 C ATOM 616 NH1 ARG A 50 0.854 -0.780 3.733 1.00 0.00 N ATOM 617 NH2 ARG A 50 -0.159 0.184 1.956 1.00 0.00 N ATOM 0 H ARG A 50 2.220 3.254 7.630 1.00 0.00 H new ATOM 0 HA ARG A 50 -0.022 4.963 7.205 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -0.089 2.037 8.038 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -1.286 2.903 7.095 1.00 0.00 H new ATOM 0 HG2 ARG A 50 0.615 3.364 5.379 1.00 0.00 H new ATOM 0 HG3 ARG A 50 1.562 2.181 6.260 1.00 0.00 H new ATOM 0 HD2 ARG A 50 0.079 0.394 5.724 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -1.261 1.473 5.391 1.00 0.00 H new ATOM 0 HE ARG A 50 0.372 2.268 3.376 1.00 0.00 H new ATOM 0 HH11 ARG A 50 1.209 -0.720 4.687 1.00 0.00 H new ATOM 0 HH12 ARG A 50 0.934 -1.654 3.213 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -0.595 0.998 1.522 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -0.079 -0.690 1.436 1.00 0.00 H new ATOM 631 N SER A 51 0.335 3.729 10.243 1.00 0.00 N ATOM 632 CA SER A 51 -0.133 3.911 11.641 1.00 0.00 C ATOM 633 C SER A 51 0.274 5.308 12.106 1.00 0.00 C ATOM 634 O SER A 51 -0.437 5.965 12.839 1.00 0.00 O ATOM 635 CB SER A 51 0.514 2.858 12.542 1.00 0.00 C ATOM 636 OG SER A 51 -0.499 2.181 13.274 1.00 0.00 O ATOM 0 H SER A 51 1.118 3.085 10.128 1.00 0.00 H new ATOM 0 HA SER A 51 -1.216 3.799 11.692 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.081 2.147 11.941 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.219 3.331 13.226 1.00 0.00 H new ATOM 0 HG SER A 51 -0.088 1.504 13.851 1.00 0.00 H new ATOM 642 N HIS A 52 1.415 5.769 11.668 1.00 0.00 N ATOM 643 CA HIS A 52 1.871 7.129 12.065 1.00 0.00 C ATOM 644 C HIS A 52 0.797 8.138 11.657 1.00 0.00 C ATOM 645 O HIS A 52 0.505 9.077 12.371 1.00 0.00 O ATOM 646 CB HIS A 52 3.227 7.437 11.372 1.00 0.00 C ATOM 647 CG HIS A 52 3.176 8.756 10.631 1.00 0.00 C ATOM 648 ND1 HIS A 52 3.972 9.835 10.982 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.382 9.195 9.601 1.00 0.00 C ATOM 650 CE1 HIS A 52 3.629 10.866 10.185 1.00 0.00 C ATOM 651 NE2 HIS A 52 2.661 10.530 9.327 1.00 0.00 N ATOM 0 H HIS A 52 2.050 5.261 11.052 1.00 0.00 H new ATOM 0 HA HIS A 52 2.021 7.190 13.143 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.021 7.466 12.118 1.00 0.00 H new ATOM 0 HB3 HIS A 52 3.473 6.635 10.676 1.00 0.00 H new ATOM 0 HD1 HIS A 52 4.686 9.847 11.710 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.650 8.594 9.081 1.00 0.00 H new ATOM 0 HE1 HIS A 52 4.082 11.845 10.234 1.00 0.00 H new ATOM 659 N ILE A 53 0.209 7.948 10.513 1.00 0.00 N ATOM 660 CA ILE A 53 -0.842 8.890 10.059 1.00 0.00 C ATOM 661 C ILE A 53 -2.025 8.797 11.013 1.00 0.00 C ATOM 662 O ILE A 53 -2.407 9.763 11.639 1.00 0.00 O ATOM 663 CB ILE A 53 -1.301 8.505 8.648 1.00 0.00 C ATOM 664 CG1 ILE A 53 -0.130 8.619 7.669 1.00 0.00 C ATOM 665 CG2 ILE A 53 -2.422 9.442 8.210 1.00 0.00 C ATOM 666 CD1 ILE A 53 -0.650 8.589 6.229 1.00 0.00 C ATOM 0 H ILE A 53 0.412 7.180 9.873 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.448 9.906 10.046 1.00 0.00 H new ATOM 0 HB ILE A 53 -1.662 7.476 8.655 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.416 9.545 7.848 1.00 0.00 H new ATOM 0 HG13 ILE A 53 0.570 7.799 7.829 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -2.751 9.171 7.207 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -3.259 9.356 8.902 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -2.057 10.469 8.207 1.00 0.00 H new ATOM 0 HD11 ILE A 53 0.189 8.671 5.538 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -1.177 7.651 6.052 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.333 9.424 6.071 1.00 0.00 H new ATOM 678 N GLN A 54 -2.599 7.632 11.123 1.00 0.00 N ATOM 679 CA GLN A 54 -3.763 7.445 12.030 1.00 0.00 C ATOM 680 C GLN A 54 -3.537 8.223 13.321 1.00 0.00 C ATOM 681 O GLN A 54 -4.470 8.699 13.937 1.00 0.00 O ATOM 682 CB GLN A 54 -3.929 5.960 12.352 1.00 0.00 C ATOM 683 CG GLN A 54 -5.181 5.422 11.656 1.00 0.00 C ATOM 684 CD GLN A 54 -4.811 4.202 10.810 1.00 0.00 C ATOM 685 OE1 GLN A 54 -5.428 3.162 10.921 1.00 0.00 O ATOM 686 NE2 GLN A 54 -3.820 4.286 9.965 1.00 0.00 N ATOM 0 H GLN A 54 -2.308 6.795 10.618 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.664 7.813 11.539 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.050 5.405 12.022 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -4.010 5.818 13.430 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -5.933 5.150 12.397 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.620 6.195 11.026 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.302 5.160 9.872 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.564 3.478 9.398 1.00 0.00 H new ATOM 695 N THR A 55 -2.311 8.368 13.737 1.00 0.00 N ATOM 696 CA THR A 55 -2.062 9.129 14.986 1.00 0.00 C ATOM 697 C THR A 55 -2.206 10.616 14.697 1.00 0.00 C ATOM 698 O THR A 55 -2.906 11.327 15.391 1.00 0.00 O ATOM 699 CB THR A 55 -0.654 8.834 15.507 1.00 0.00 C ATOM 700 OG1 THR A 55 -0.355 7.459 15.306 1.00 0.00 O ATOM 701 CG2 THR A 55 -0.583 9.162 16.998 1.00 0.00 C ATOM 0 H THR A 55 -1.482 7.997 13.272 1.00 0.00 H new ATOM 0 HA THR A 55 -2.785 8.831 15.745 1.00 0.00 H new ATOM 0 HB THR A 55 0.070 9.445 14.968 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.547 7.269 15.638 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.420 8.952 17.369 1.00 0.00 H new ATOM 0 HG22 THR A 55 -0.813 10.217 17.150 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.306 8.552 17.540 1.00 0.00 H new ATOM 709 N HIS A 56 -1.562 11.096 13.677 1.00 0.00 N ATOM 710 CA HIS A 56 -1.683 12.530 13.357 1.00 0.00 C ATOM 711 C HIS A 56 -2.835 12.730 12.374 1.00 0.00 C ATOM 712 O HIS A 56 -2.964 13.754 11.734 1.00 0.00 O ATOM 713 CB HIS A 56 -0.338 13.052 12.842 1.00 0.00 C ATOM 714 CG HIS A 56 -0.196 13.028 11.342 1.00 0.00 C ATOM 715 ND1 HIS A 56 -0.744 14.000 10.520 1.00 0.00 N ATOM 716 CD2 HIS A 56 0.602 12.269 10.536 1.00 0.00 C ATOM 717 CE1 HIS A 56 -0.239 13.808 9.283 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.588 12.763 9.240 1.00 0.00 N ATOM 0 H HIS A 56 -0.960 10.556 13.055 1.00 0.00 H new ATOM 0 HA HIS A 56 -1.923 13.114 14.246 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -0.201 14.075 13.192 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.462 12.455 13.280 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.405 14.725 10.798 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.164 11.406 10.861 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.476 14.427 8.430 1.00 0.00 H new ATOM 726 N LEU A 57 -3.713 11.759 12.307 1.00 0.00 N ATOM 727 CA LEU A 57 -4.906 11.874 11.434 1.00 0.00 C ATOM 728 C LEU A 57 -6.147 11.847 12.330 1.00 0.00 C ATOM 729 O LEU A 57 -7.173 12.410 12.005 1.00 0.00 O ATOM 730 CB LEU A 57 -4.971 10.707 10.447 1.00 0.00 C ATOM 731 CG LEU A 57 -4.720 11.227 9.034 1.00 0.00 C ATOM 732 CD1 LEU A 57 -5.845 12.182 8.631 1.00 0.00 C ATOM 733 CD2 LEU A 57 -3.382 11.969 9.005 1.00 0.00 C ATOM 0 H LEU A 57 -3.647 10.885 12.829 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.854 12.801 10.863 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.227 9.954 10.707 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.947 10.224 10.501 1.00 0.00 H new ATOM 0 HG LEU A 57 -4.692 10.391 8.335 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -5.664 12.552 7.622 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -6.798 11.654 8.658 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.876 13.022 9.325 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.195 12.344 7.999 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.415 12.805 9.703 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.582 11.287 9.293 1.00 0.00 H new