USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 267 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 CYS SG : rot 159:sc= -9.94! USER MOD Set 1.2: A 13 CYS SG : rot 114:sc= -1.96 USER MOD Set 1.3: A 29 CYS SG : rot -152:sc= 0.146 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= -2.67 K(o=-2.7,f=-1.8) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0172 USER MOD Single : A 45 ASN : amide:sc= -0.0045 X(o=-0.0045,f=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N PHE A 5 6.495 0.887 -7.317 1.00 0.00 N ATOM 63 CA PHE A 5 6.240 1.276 -5.940 1.00 0.00 C ATOM 64 C PHE A 5 5.075 2.264 -5.856 1.00 0.00 C ATOM 65 O PHE A 5 4.859 3.055 -6.773 1.00 0.00 O ATOM 66 CB PHE A 5 7.510 1.958 -5.426 1.00 0.00 C ATOM 67 CG PHE A 5 8.195 2.857 -6.458 1.00 0.00 C ATOM 68 CD1 PHE A 5 7.586 3.998 -6.876 1.00 0.00 C ATOM 69 CD2 PHE A 5 9.414 2.514 -6.955 1.00 0.00 C ATOM 70 CE1 PHE A 5 8.222 4.832 -7.833 1.00 0.00 C ATOM 71 CE2 PHE A 5 10.049 3.348 -7.913 1.00 0.00 C ATOM 72 CZ PHE A 5 9.440 4.489 -8.331 1.00 0.00 C ATOM 0 HA PHE A 5 5.980 0.399 -5.347 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.260 2.554 -4.549 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.215 1.193 -5.101 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.619 4.270 -6.480 1.00 0.00 H new ATOM 0 HD2 PHE A 5 9.898 1.608 -6.621 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.738 5.739 -8.165 1.00 0.00 H new ATOM 0 HE2 PHE A 5 11.016 3.076 -8.310 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.924 5.123 -9.059 1.00 0.00 H new ATOM 81 N VAL A 6 4.354 2.187 -4.747 1.00 0.00 N ATOM 82 CA VAL A 6 3.217 3.064 -4.531 1.00 0.00 C ATOM 83 C VAL A 6 3.131 3.427 -3.047 1.00 0.00 C ATOM 84 O VAL A 6 3.098 2.545 -2.190 1.00 0.00 O ATOM 85 CB VAL A 6 1.940 2.406 -5.060 1.00 0.00 C ATOM 86 CG1 VAL A 6 2.056 0.881 -5.025 1.00 0.00 C ATOM 87 CG2 VAL A 6 0.714 2.881 -4.277 1.00 0.00 C ATOM 0 H VAL A 6 4.536 1.530 -3.988 1.00 0.00 H new ATOM 0 HA VAL A 6 3.342 3.994 -5.086 1.00 0.00 H new ATOM 0 HB VAL A 6 1.811 2.709 -6.099 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.136 0.437 -5.406 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.895 0.566 -5.645 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.220 0.552 -3.999 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.180 2.399 -4.673 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.831 2.621 -3.225 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.616 3.962 -4.375 1.00 0.00 H new ATOM 97 N LYS A 7 3.100 4.726 -2.789 1.00 0.00 N ATOM 98 CA LYS A 7 3.020 5.216 -1.423 1.00 0.00 C ATOM 99 C LYS A 7 1.553 5.439 -1.051 1.00 0.00 C ATOM 100 O LYS A 7 0.855 6.215 -1.702 1.00 0.00 O ATOM 101 CB LYS A 7 3.895 6.459 -1.248 1.00 0.00 C ATOM 102 CG LYS A 7 3.346 7.364 -0.143 1.00 0.00 C ATOM 103 CD LYS A 7 4.245 8.584 0.063 1.00 0.00 C ATOM 104 CE LYS A 7 5.523 8.203 0.813 1.00 0.00 C ATOM 105 NZ LYS A 7 6.151 9.403 1.411 1.00 0.00 N ATOM 0 H LYS A 7 3.129 5.454 -3.502 1.00 0.00 H new ATOM 0 HA LYS A 7 3.416 4.475 -0.728 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.914 6.159 -1.005 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.940 7.011 -2.187 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.338 7.690 -0.402 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.270 6.802 0.788 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.502 9.018 -0.903 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.705 9.348 0.622 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.291 7.479 1.594 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.223 7.721 0.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.017 9.126 1.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.390 10.081 0.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.488 9.846 2.078 1.00 0.00 H new ATOM 114 N VAL A 8 1.129 4.744 -0.006 1.00 0.00 N ATOM 115 CA VAL A 8 -0.243 4.857 0.460 1.00 0.00 C ATOM 116 C VAL A 8 -0.245 5.320 1.919 1.00 0.00 C ATOM 117 O VAL A 8 0.793 5.309 2.579 1.00 0.00 O ATOM 118 CB VAL A 8 -0.976 3.530 0.254 1.00 0.00 C ATOM 119 CG1 VAL A 8 -1.271 3.292 -1.228 1.00 0.00 C ATOM 120 CG2 VAL A 8 -0.182 2.366 0.849 1.00 0.00 C ATOM 0 H VAL A 8 1.711 4.101 0.531 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.783 5.606 -0.120 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.929 3.588 0.781 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.792 2.342 -1.347 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.896 4.100 -1.609 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.335 3.264 -1.785 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.726 1.435 0.689 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.793 2.305 0.365 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.046 2.527 1.918 1.00 0.00 H new ATOM 130 N LYS A 9 -1.423 5.718 2.378 1.00 0.00 N ATOM 131 CA LYS A 9 -1.573 6.185 3.746 1.00 0.00 C ATOM 132 C LYS A 9 -2.807 5.529 4.371 1.00 0.00 C ATOM 133 O LYS A 9 -3.853 5.432 3.731 1.00 0.00 O ATOM 134 CB LYS A 9 -1.600 7.714 3.790 1.00 0.00 C ATOM 135 CG LYS A 9 -2.265 8.214 5.075 1.00 0.00 C ATOM 136 CD LYS A 9 -2.108 9.729 5.219 1.00 0.00 C ATOM 137 CE LYS A 9 -3.224 10.315 6.087 1.00 0.00 C ATOM 138 NZ LYS A 9 -2.965 11.744 6.370 1.00 0.00 N ATOM 0 H LYS A 9 -2.282 5.727 1.827 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.714 5.887 4.347 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.583 8.101 3.728 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.140 8.097 2.924 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.323 7.954 5.066 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.821 7.715 5.936 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.139 9.957 5.663 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.125 10.195 4.234 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.182 10.207 5.579 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.294 9.760 7.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.732 12.126 6.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.060 11.840 6.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.921 12.273 5.475 1.00 0.00 H new ATOM 147 N CYS A 10 -2.642 5.097 5.613 1.00 0.00 N ATOM 148 CA CYS A 10 -3.729 4.454 6.332 1.00 0.00 C ATOM 149 C CYS A 10 -4.773 5.518 6.677 1.00 0.00 C ATOM 150 O CYS A 10 -4.436 6.569 7.219 1.00 0.00 O ATOM 151 CB CYS A 10 -3.228 3.720 7.577 1.00 0.00 C ATOM 152 SG CYS A 10 -4.306 2.285 7.934 1.00 0.00 S ATOM 0 H CYS A 10 -1.772 5.180 6.139 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.185 3.691 5.701 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.202 3.385 7.424 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.218 4.399 8.430 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.661 1.431 8.672 1.00 0.00 H new ATOM 157 N PRO A 11 -6.051 5.200 6.339 1.00 0.00 N ATOM 158 CA PRO A 11 -7.146 6.117 6.609 1.00 0.00 C ATOM 159 C PRO A 11 -7.503 6.123 8.097 1.00 0.00 C ATOM 160 O PRO A 11 -7.856 7.163 8.650 1.00 0.00 O ATOM 161 CB PRO A 11 -8.287 5.637 5.727 1.00 0.00 C ATOM 162 CG PRO A 11 -7.947 4.204 5.348 1.00 0.00 C ATOM 163 CD PRO A 11 -6.487 3.964 5.697 1.00 0.00 C ATOM 0 HA PRO A 11 -6.893 7.153 6.382 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.238 5.685 6.258 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.385 6.263 4.840 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.588 3.505 5.885 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.117 4.040 4.284 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.375 3.110 6.365 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.897 3.751 4.806 1.00 0.00 H new ATOM 168 N ASP A 12 -7.399 4.950 8.702 1.00 0.00 N ATOM 169 CA ASP A 12 -7.706 4.807 10.115 1.00 0.00 C ATOM 170 C ASP A 12 -6.475 5.187 10.941 1.00 0.00 C ATOM 171 O ASP A 12 -6.594 5.867 11.960 1.00 0.00 O ATOM 172 CB ASP A 12 -8.075 3.361 10.455 1.00 0.00 C ATOM 173 CG ASP A 12 -9.555 3.014 10.281 1.00 0.00 C ATOM 174 OD1 ASP A 12 -10.032 2.796 9.158 1.00 0.00 O ATOM 175 OD2 ASP A 12 -10.237 2.970 11.376 1.00 0.00 O ATOM 0 H ASP A 12 -7.106 4.089 8.240 1.00 0.00 H new ATOM 0 HA ASP A 12 -8.549 5.458 10.344 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.485 2.694 9.827 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.790 3.162 11.488 1.00 0.00 H new ATOM 180 N CYS A 13 -5.323 4.734 10.472 1.00 0.00 N ATOM 181 CA CYS A 13 -4.072 5.018 11.154 1.00 0.00 C ATOM 182 C CYS A 13 -3.668 6.459 10.835 1.00 0.00 C ATOM 183 O CYS A 13 -3.024 7.121 11.647 1.00 0.00 O ATOM 184 CB CYS A 13 -2.978 4.020 10.769 1.00 0.00 C ATOM 185 SG CYS A 13 -2.198 3.337 12.277 1.00 0.00 S ATOM 0 H CYS A 13 -5.229 4.171 9.626 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.209 4.909 12.230 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.403 3.213 10.172 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.226 4.512 10.151 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.465 2.068 12.367 1.00 0.00 H new ATOM 190 N GLU A 14 -4.063 6.902 9.650 1.00 0.00 N ATOM 191 CA GLU A 14 -3.749 8.253 9.214 1.00 0.00 C ATOM 192 C GLU A 14 -2.245 8.399 8.979 1.00 0.00 C ATOM 193 O GLU A 14 -1.755 9.502 8.744 1.00 0.00 O ATOM 194 CB GLU A 14 -4.250 9.285 10.226 1.00 0.00 C ATOM 195 CG GLU A 14 -5.777 9.261 10.326 1.00 0.00 C ATOM 196 CD GLU A 14 -6.325 10.640 10.697 1.00 0.00 C ATOM 197 OE1 GLU A 14 -5.601 11.642 10.598 1.00 0.00 O ATOM 198 OE2 GLU A 14 -7.550 10.649 11.100 1.00 0.00 O ATOM 0 H GLU A 14 -4.597 6.350 8.979 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.263 8.439 8.271 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.815 9.081 11.204 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.917 10.280 9.931 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.202 8.941 9.375 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.084 8.530 11.074 1.00 0.00 H new ATOM 204 N HIS A 15 -1.555 7.270 9.052 1.00 0.00 N ATOM 205 CA HIS A 15 -0.116 7.259 8.851 1.00 0.00 C ATOM 206 C HIS A 15 0.197 6.861 7.407 1.00 0.00 C ATOM 207 O HIS A 15 -0.564 6.124 6.783 1.00 0.00 O ATOM 208 CB HIS A 15 0.570 6.355 9.877 1.00 0.00 C ATOM 209 CG HIS A 15 2.016 6.703 10.133 1.00 0.00 C ATOM 210 ND1 HIS A 15 3.066 6.066 9.494 1.00 0.00 N ATOM 211 CD2 HIS A 15 2.575 7.628 10.965 1.00 0.00 C ATOM 212 CE1 HIS A 15 4.201 6.592 9.930 1.00 0.00 C ATOM 213 NE2 HIS A 15 3.895 7.559 10.842 1.00 0.00 N ATOM 0 H HIS A 15 -1.966 6.357 9.247 1.00 0.00 H new ATOM 0 HA HIS A 15 0.284 8.260 9.011 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.022 6.409 10.818 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.511 5.322 9.533 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.035 8.302 11.614 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.194 6.305 9.618 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.569 8.134 11.346 1.00 0.00 H new ATOM 220 N GLU A 16 1.319 7.368 6.917 1.00 0.00 N ATOM 221 CA GLU A 16 1.742 7.074 5.559 1.00 0.00 C ATOM 222 C GLU A 16 2.589 5.799 5.530 1.00 0.00 C ATOM 223 O GLU A 16 3.431 5.590 6.401 1.00 0.00 O ATOM 224 CB GLU A 16 2.508 8.254 4.956 1.00 0.00 C ATOM 225 CG GLU A 16 1.599 9.475 4.800 1.00 0.00 C ATOM 226 CD GLU A 16 2.423 10.757 4.658 1.00 0.00 C ATOM 227 OE1 GLU A 16 2.401 11.610 5.557 1.00 0.00 O ATOM 228 OE2 GLU A 16 3.103 10.850 3.566 1.00 0.00 O ATOM 0 H GLU A 16 1.948 7.980 7.437 1.00 0.00 H new ATOM 0 HA GLU A 16 0.853 6.910 4.950 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.355 8.506 5.593 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.913 7.971 3.984 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.962 9.349 3.925 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.940 9.556 5.665 1.00 0.00 H new ATOM 234 N GLN A 17 2.335 4.982 4.518 1.00 0.00 N ATOM 235 CA GLN A 17 3.063 3.734 4.363 1.00 0.00 C ATOM 236 C GLN A 17 3.357 3.470 2.886 1.00 0.00 C ATOM 237 O GLN A 17 2.705 4.035 2.009 1.00 0.00 O ATOM 238 CB GLN A 17 2.293 2.569 4.987 1.00 0.00 C ATOM 239 CG GLN A 17 2.918 2.147 6.318 1.00 0.00 C ATOM 240 CD GLN A 17 4.027 1.115 6.099 1.00 0.00 C ATOM 241 OE1 GLN A 17 5.173 1.442 5.836 1.00 0.00 O ATOM 242 NE2 GLN A 17 3.624 -0.147 6.221 1.00 0.00 N ATOM 0 H GLN A 17 1.635 5.160 3.797 1.00 0.00 H new ATOM 0 HA GLN A 17 4.013 3.822 4.891 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.254 2.859 5.145 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.287 1.723 4.300 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.325 3.021 6.826 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.150 1.729 6.968 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.650 -0.352 6.443 1.00 0.00 H new ATOM 0 HE22 GLN A 17 4.289 -0.909 6.093 1.00 0.00 H new ATOM 249 N VAL A 18 4.337 2.609 2.654 1.00 0.00 N ATOM 250 CA VAL A 18 4.723 2.262 1.298 1.00 0.00 C ATOM 251 C VAL A 18 4.567 0.754 1.097 1.00 0.00 C ATOM 252 O VAL A 18 5.261 -0.036 1.736 1.00 0.00 O ATOM 253 CB VAL A 18 6.143 2.759 1.015 1.00 0.00 C ATOM 254 CG1 VAL A 18 6.583 2.384 -0.402 1.00 0.00 C ATOM 255 CG2 VAL A 18 6.251 4.268 1.241 1.00 0.00 C ATOM 0 H VAL A 18 4.875 2.141 3.383 1.00 0.00 H new ATOM 0 HA VAL A 18 4.070 2.755 0.578 1.00 0.00 H new ATOM 0 HB VAL A 18 6.816 2.266 1.716 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.595 2.749 -0.577 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.563 1.300 -0.514 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.904 2.836 -1.125 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.270 4.595 1.033 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.561 4.786 0.575 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.000 4.500 2.276 1.00 0.00 H new ATOM 265 N ILE A 19 3.652 0.399 0.207 1.00 0.00 N ATOM 266 CA ILE A 19 3.396 -1.002 -0.085 1.00 0.00 C ATOM 267 C ILE A 19 3.467 -1.224 -1.598 1.00 0.00 C ATOM 268 O ILE A 19 3.470 -0.265 -2.370 1.00 0.00 O ATOM 269 CB ILE A 19 2.072 -1.446 0.539 1.00 0.00 C ATOM 270 CG1 ILE A 19 0.899 -0.652 -0.040 1.00 0.00 C ATOM 271 CG2 ILE A 19 2.128 -1.355 2.065 1.00 0.00 C ATOM 272 CD1 ILE A 19 -0.288 -1.570 -0.342 1.00 0.00 C ATOM 0 H ILE A 19 3.079 1.057 -0.321 1.00 0.00 H new ATOM 0 HA ILE A 19 4.162 -1.632 0.367 1.00 0.00 H new ATOM 0 HB ILE A 19 1.908 -2.493 0.284 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.595 0.121 0.665 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.213 -0.145 -0.953 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.174 -1.676 2.484 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.924 -1.999 2.439 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.326 -0.325 2.361 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.108 -0.981 -0.752 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.013 -2.327 -1.066 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.615 -2.056 0.577 1.00 0.00 H new ATOM 365 N ILE A 26 -1.237 -10.422 2.752 1.00 0.00 N ATOM 366 CA ILE A 26 -2.043 -9.364 3.339 1.00 0.00 C ATOM 367 C ILE A 26 -1.121 -8.293 3.926 1.00 0.00 C ATOM 368 O ILE A 26 -0.138 -8.614 4.593 1.00 0.00 O ATOM 369 CB ILE A 26 -3.033 -9.944 4.351 1.00 0.00 C ATOM 370 CG1 ILE A 26 -3.893 -11.037 3.712 1.00 0.00 C ATOM 371 CG2 ILE A 26 -3.885 -8.840 4.979 1.00 0.00 C ATOM 372 CD1 ILE A 26 -4.665 -11.820 4.776 1.00 0.00 C ATOM 0 HA ILE A 26 -2.650 -8.879 2.575 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.465 -10.410 5.156 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.593 -10.588 3.007 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.259 -11.717 3.143 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.580 -9.279 5.694 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.238 -8.128 5.492 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.445 -8.324 4.199 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -5.268 -12.590 4.295 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.962 -12.287 5.465 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.316 -11.141 5.327 1.00 0.00 H new ATOM 383 N VAL A 27 -1.471 -7.044 3.657 1.00 0.00 N ATOM 384 CA VAL A 27 -0.688 -5.924 4.150 1.00 0.00 C ATOM 385 C VAL A 27 -1.337 -5.373 5.421 1.00 0.00 C ATOM 386 O VAL A 27 -2.441 -4.832 5.373 1.00 0.00 O ATOM 387 CB VAL A 27 -0.533 -4.870 3.052 1.00 0.00 C ATOM 388 CG1 VAL A 27 0.369 -3.724 3.516 1.00 0.00 C ATOM 389 CG2 VAL A 27 -0.001 -5.497 1.761 1.00 0.00 C ATOM 0 H VAL A 27 -2.287 -6.783 3.104 1.00 0.00 H new ATOM 0 HA VAL A 27 0.318 -6.249 4.414 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.520 -4.457 2.842 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.463 -2.988 2.717 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.067 -3.251 4.396 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.355 -4.115 3.766 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.100 -4.726 0.997 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.972 -5.950 1.951 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.696 -6.262 1.415 1.00 0.00 H new ATOM 399 N LYS A 28 -0.625 -5.528 6.527 1.00 0.00 N ATOM 400 CA LYS A 28 -1.120 -5.052 7.808 1.00 0.00 C ATOM 401 C LYS A 28 -0.365 -3.779 8.199 1.00 0.00 C ATOM 402 O LYS A 28 0.836 -3.668 7.961 1.00 0.00 O ATOM 403 CB LYS A 28 -1.040 -6.162 8.859 1.00 0.00 C ATOM 404 CG LYS A 28 -2.323 -6.994 8.874 1.00 0.00 C ATOM 405 CD LYS A 28 -2.019 -8.466 9.169 1.00 0.00 C ATOM 406 CE LYS A 28 -1.887 -9.268 7.873 1.00 0.00 C ATOM 407 NZ LYS A 28 -2.153 -10.702 8.124 1.00 0.00 N ATOM 0 H LYS A 28 0.291 -5.976 6.563 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.175 -4.789 7.736 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.187 -6.807 8.649 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.874 -5.725 9.844 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.006 -6.602 9.627 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.827 -6.909 7.911 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.096 -8.542 9.744 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.813 -8.889 9.784 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.587 -8.887 7.129 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.885 -9.144 7.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.060 -11.233 7.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.469 -11.066 8.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.118 -10.816 8.496 1.00 0.00 H new ATOM 416 N CYS A 29 -1.102 -2.853 8.795 1.00 0.00 N ATOM 417 CA CYS A 29 -0.517 -1.593 9.221 1.00 0.00 C ATOM 418 C CYS A 29 0.640 -1.899 10.174 1.00 0.00 C ATOM 419 O CYS A 29 0.452 -2.557 11.195 1.00 0.00 O ATOM 420 CB CYS A 29 -1.559 -0.675 9.865 1.00 0.00 C ATOM 421 SG CYS A 29 -1.040 1.072 9.704 1.00 0.00 S ATOM 0 H CYS A 29 -2.098 -2.950 8.993 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.139 -1.052 8.353 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.528 -0.820 9.388 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.680 -0.931 10.917 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.529 1.763 10.691 1.00 0.00 H new ATOM 426 N ILE A 30 1.813 -1.405 9.806 1.00 0.00 N ATOM 427 CA ILE A 30 3.002 -1.616 10.614 1.00 0.00 C ATOM 428 C ILE A 30 2.841 -0.889 11.950 1.00 0.00 C ATOM 429 O ILE A 30 3.634 -1.086 12.869 1.00 0.00 O ATOM 430 CB ILE A 30 4.257 -1.209 9.839 1.00 0.00 C ATOM 431 CG1 ILE A 30 4.231 0.283 9.501 1.00 0.00 C ATOM 432 CG2 ILE A 30 4.437 -2.077 8.593 1.00 0.00 C ATOM 433 CD1 ILE A 30 5.605 0.920 9.725 1.00 0.00 C ATOM 0 H ILE A 30 1.965 -0.859 8.958 1.00 0.00 H new ATOM 0 HA ILE A 30 3.126 -2.675 10.840 1.00 0.00 H new ATOM 0 HB ILE A 30 5.124 -1.380 10.477 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.928 0.419 8.463 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.488 0.787 10.119 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.336 -1.767 8.060 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.532 -3.122 8.888 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.571 -1.962 7.941 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.559 1.981 9.477 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.894 0.803 10.769 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.341 0.430 9.088 1.00 0.00 H new ATOM 444 N ILE A 31 1.808 -0.061 12.016 1.00 0.00 N ATOM 445 CA ILE A 31 1.532 0.697 13.225 1.00 0.00 C ATOM 446 C ILE A 31 0.860 -0.217 14.253 1.00 0.00 C ATOM 447 O ILE A 31 1.517 -0.722 15.162 1.00 0.00 O ATOM 448 CB ILE A 31 0.722 1.952 12.896 1.00 0.00 C ATOM 449 CG1 ILE A 31 1.383 2.754 11.773 1.00 0.00 C ATOM 450 CG2 ILE A 31 0.495 2.802 14.149 1.00 0.00 C ATOM 451 CD1 ILE A 31 2.908 2.718 11.898 1.00 0.00 C ATOM 0 H ILE A 31 1.152 0.101 11.252 1.00 0.00 H new ATOM 0 HA ILE A 31 2.460 1.052 13.673 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.258 1.640 12.535 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.084 2.348 10.807 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.036 3.787 11.806 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.083 3.688 13.888 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.051 2.218 14.891 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.457 3.105 14.562 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.353 3.296 11.088 1.00 0.00 H new ATOM 0 HD12 ILE A 31 3.205 3.147 12.855 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.254 1.686 11.840 1.00 0.00 H new ATOM 462 N CYS A 32 -0.439 -0.399 14.075 1.00 0.00 N ATOM 463 CA CYS A 32 -1.206 -1.243 14.975 1.00 0.00 C ATOM 464 C CYS A 32 -1.255 -2.655 14.388 1.00 0.00 C ATOM 465 O CYS A 32 -0.941 -3.627 15.073 1.00 0.00 O ATOM 466 CB CYS A 32 -2.607 -0.680 15.222 1.00 0.00 C ATOM 467 SG CYS A 32 -3.641 -1.924 16.077 1.00 0.00 S ATOM 0 H CYS A 32 -0.980 0.023 13.321 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.720 -1.273 15.950 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.542 0.227 15.824 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.068 -0.401 14.274 1.00 0.00 H new ATOM 0 HG CYS A 32 -4.827 -1.434 16.283 1.00 0.00 H new ATOM 472 N GLY A 33 -1.650 -2.722 13.125 1.00 0.00 N ATOM 473 CA GLY A 33 -1.743 -3.999 12.437 1.00 0.00 C ATOM 474 C GLY A 33 -3.090 -4.141 11.725 1.00 0.00 C ATOM 475 O GLY A 33 -3.624 -5.244 11.614 1.00 0.00 O ATOM 0 H GLY A 33 -1.909 -1.913 12.560 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.934 -4.085 11.712 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.618 -4.812 13.153 1.00 0.00 H new ATOM 479 N ARG A 34 -3.598 -3.010 11.259 1.00 0.00 N ATOM 480 CA ARG A 34 -4.873 -2.994 10.560 1.00 0.00 C ATOM 481 C ARG A 34 -4.657 -3.201 9.059 1.00 0.00 C ATOM 482 O ARG A 34 -3.653 -2.754 8.506 1.00 0.00 O ATOM 483 CB ARG A 34 -5.608 -1.672 10.785 1.00 0.00 C ATOM 484 CG ARG A 34 -5.526 -0.780 9.545 1.00 0.00 C ATOM 485 CD ARG A 34 -5.984 0.644 9.863 1.00 0.00 C ATOM 486 NE ARG A 34 -7.021 0.619 10.918 1.00 0.00 N ATOM 487 CZ ARG A 34 -6.760 0.725 12.238 1.00 0.00 C ATOM 488 NH1 ARG A 34 -5.490 0.864 12.677 1.00 0.00 N ATOM 489 NH2 ARG A 34 -7.763 0.689 13.095 1.00 0.00 N ATOM 0 H ARG A 34 -3.151 -2.098 11.351 1.00 0.00 H new ATOM 0 HA ARG A 34 -5.481 -3.806 10.959 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -6.652 -1.869 11.027 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -5.175 -1.153 11.640 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.502 -0.762 9.173 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -6.146 -1.197 8.751 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -5.135 1.243 10.191 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -6.380 1.117 8.964 1.00 0.00 H new ATOM 0 HE ARG A 34 -7.994 0.515 10.630 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -4.719 0.890 12.009 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -5.302 0.943 13.676 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -8.719 0.582 12.757 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -7.582 0.768 14.096 1.00 0.00 H new ATOM 499 N THR A 35 -5.615 -3.877 8.444 1.00 0.00 N ATOM 500 CA THR A 35 -5.543 -4.148 7.018 1.00 0.00 C ATOM 501 C THR A 35 -5.603 -2.843 6.223 1.00 0.00 C ATOM 502 O THR A 35 -6.533 -2.055 6.386 1.00 0.00 O ATOM 503 CB THR A 35 -6.665 -5.128 6.666 1.00 0.00 C ATOM 504 OG1 THR A 35 -6.606 -6.109 7.696 1.00 0.00 O ATOM 505 CG2 THR A 35 -6.376 -5.913 5.385 1.00 0.00 C ATOM 0 H THR A 35 -6.446 -4.246 8.907 1.00 0.00 H new ATOM 0 HA THR A 35 -4.593 -4.610 6.750 1.00 0.00 H new ATOM 0 HB THR A 35 -7.601 -4.582 6.553 1.00 0.00 H new ATOM 0 HG1 THR A 35 -7.302 -6.783 7.546 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.203 -6.593 5.181 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.262 -5.220 4.551 1.00 0.00 H new ATOM 0 HG23 THR A 35 -5.457 -6.486 5.509 1.00 0.00 H new ATOM 513 N VAL A 36 -4.598 -2.653 5.381 1.00 0.00 N ATOM 514 CA VAL A 36 -4.525 -1.457 4.560 1.00 0.00 C ATOM 515 C VAL A 36 -4.691 -1.841 3.088 1.00 0.00 C ATOM 516 O VAL A 36 -5.230 -1.068 2.297 1.00 0.00 O ATOM 517 CB VAL A 36 -3.220 -0.709 4.839 1.00 0.00 C ATOM 518 CG1 VAL A 36 -3.255 -0.038 6.213 1.00 0.00 C ATOM 519 CG2 VAL A 36 -2.016 -1.646 4.717 1.00 0.00 C ATOM 0 H VAL A 36 -3.827 -3.308 5.250 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.336 -0.773 4.810 1.00 0.00 H new ATOM 0 HB VAL A 36 -3.115 0.073 4.087 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.315 0.487 6.386 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -4.080 0.674 6.249 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -3.395 -0.795 6.984 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -1.100 -1.090 4.920 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -2.114 -2.459 5.436 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.975 -2.056 3.708 1.00 0.00 H new ATOM 529 N ALA A 37 -4.219 -3.037 2.766 1.00 0.00 N ATOM 530 CA ALA A 37 -4.308 -3.533 1.402 1.00 0.00 C ATOM 531 C ALA A 37 -4.519 -5.049 1.430 1.00 0.00 C ATOM 532 O ALA A 37 -3.908 -5.749 2.235 1.00 0.00 O ATOM 533 CB ALA A 37 -3.050 -3.133 0.630 1.00 0.00 C ATOM 0 H ALA A 37 -3.774 -3.676 3.425 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.160 -3.090 0.886 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.117 -3.505 -0.392 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.962 -2.047 0.616 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -2.173 -3.562 1.115 1.00 0.00 H new ATOM 539 N GLU A 38 -5.386 -5.509 0.540 1.00 0.00 N ATOM 540 CA GLU A 38 -5.685 -6.928 0.452 1.00 0.00 C ATOM 541 C GLU A 38 -5.432 -7.436 -0.968 1.00 0.00 C ATOM 542 O GLU A 38 -5.778 -6.768 -1.942 1.00 0.00 O ATOM 543 CB GLU A 38 -7.123 -7.213 0.889 1.00 0.00 C ATOM 544 CG GLU A 38 -7.166 -7.750 2.320 1.00 0.00 C ATOM 545 CD GLU A 38 -8.578 -8.206 2.694 1.00 0.00 C ATOM 546 OE1 GLU A 38 -8.974 -9.333 2.362 1.00 0.00 O ATOM 547 OE2 GLU A 38 -9.272 -7.342 3.355 1.00 0.00 O ATOM 0 H GLU A 38 -5.891 -4.924 -0.126 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.021 -7.463 1.132 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.715 -6.300 0.822 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.576 -7.937 0.212 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.472 -8.585 2.420 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.835 -6.976 3.012 1.00 0.00 H new ATOM 616 N ASN A 45 -5.491 -4.915 -4.292 1.00 0.00 N ATOM 617 CA ASN A 45 -6.174 -3.634 -4.227 1.00 0.00 C ATOM 618 C ASN A 45 -5.851 -2.956 -2.894 1.00 0.00 C ATOM 619 O ASN A 45 -5.908 -3.589 -1.842 1.00 0.00 O ATOM 620 CB ASN A 45 -7.691 -3.813 -4.311 1.00 0.00 C ATOM 621 CG ASN A 45 -8.300 -2.863 -5.343 1.00 0.00 C ATOM 622 OD1 ASN A 45 -8.395 -1.664 -5.141 1.00 0.00 O ATOM 623 ND2 ASN A 45 -8.706 -3.464 -6.458 1.00 0.00 N ATOM 0 HA ASN A 45 -5.836 -3.029 -5.068 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.925 -4.844 -4.578 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.137 -3.628 -3.334 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.127 -2.916 -7.209 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.597 -4.473 -6.562 1.00 0.00 H new ATOM 629 N ILE A 46 -5.518 -1.677 -2.983 1.00 0.00 N ATOM 630 CA ILE A 46 -5.186 -0.906 -1.797 1.00 0.00 C ATOM 631 C ILE A 46 -6.472 -0.363 -1.170 1.00 0.00 C ATOM 632 O ILE A 46 -7.208 0.389 -1.806 1.00 0.00 O ATOM 633 CB ILE A 46 -4.162 0.180 -2.133 1.00 0.00 C ATOM 634 CG1 ILE A 46 -2.856 -0.438 -2.639 1.00 0.00 C ATOM 635 CG2 ILE A 46 -3.932 1.107 -0.938 1.00 0.00 C ATOM 636 CD1 ILE A 46 -2.780 -0.387 -4.166 1.00 0.00 C ATOM 0 H ILE A 46 -5.471 -1.155 -3.858 1.00 0.00 H new ATOM 0 HA ILE A 46 -4.710 -1.542 -1.051 1.00 0.00 H new ATOM 0 HB ILE A 46 -4.565 0.791 -2.941 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -2.007 0.096 -2.211 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.785 -1.472 -2.302 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -3.200 1.869 -1.204 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.872 1.586 -0.663 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.560 0.527 -0.094 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.842 -0.832 -4.499 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -3.616 -0.942 -4.591 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -2.827 0.650 -4.498 1.00 0.00 H new ATOM 647 N LYS A 47 -6.703 -0.767 0.071 1.00 0.00 N ATOM 648 CA LYS A 47 -7.887 -0.330 0.791 1.00 0.00 C ATOM 649 C LYS A 47 -7.544 0.906 1.625 1.00 0.00 C ATOM 650 O LYS A 47 -7.994 1.035 2.763 1.00 0.00 O ATOM 651 CB LYS A 47 -8.469 -1.484 1.612 1.00 0.00 C ATOM 652 CG LYS A 47 -8.310 -2.815 0.876 1.00 0.00 C ATOM 653 CD LYS A 47 -9.568 -3.675 1.020 1.00 0.00 C ATOM 654 CE LYS A 47 -10.666 -3.204 0.064 1.00 0.00 C ATOM 655 NZ LYS A 47 -11.999 -3.376 0.682 1.00 0.00 N ATOM 0 H LYS A 47 -6.091 -1.392 0.596 1.00 0.00 H new ATOM 0 HA LYS A 47 -8.672 -0.036 0.094 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.968 -1.537 2.578 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.525 -1.298 1.810 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -8.111 -2.629 -0.179 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -7.450 -3.354 1.273 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -9.325 -4.718 0.816 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -9.930 -3.627 2.047 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -10.509 -2.156 -0.191 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -10.614 -3.770 -0.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -12.733 -3.052 0.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -12.152 -4.381 0.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -12.051 -2.817 1.557 1.00 0.00 H new ATOM 664 N ALA A 48 -6.753 1.784 1.026 1.00 0.00 N ATOM 665 CA ALA A 48 -6.346 3.005 1.699 1.00 0.00 C ATOM 666 C ALA A 48 -6.225 4.133 0.672 1.00 0.00 C ATOM 667 O ALA A 48 -6.204 3.881 -0.533 1.00 0.00 O ATOM 668 CB ALA A 48 -5.037 2.761 2.452 1.00 0.00 C ATOM 0 H ALA A 48 -6.383 1.674 0.082 1.00 0.00 H new ATOM 0 HA ALA A 48 -7.094 3.306 2.433 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.732 3.677 2.957 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.183 1.972 3.189 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -4.262 2.460 1.747 1.00 0.00 H new ATOM 674 N GLU A 49 -6.151 5.352 1.184 1.00 0.00 N ATOM 675 CA GLU A 49 -6.034 6.518 0.326 1.00 0.00 C ATOM 676 C GLU A 49 -4.616 6.623 -0.237 1.00 0.00 C ATOM 677 O GLU A 49 -3.673 6.924 0.495 1.00 0.00 O ATOM 678 CB GLU A 49 -6.420 7.793 1.079 1.00 0.00 C ATOM 679 CG GLU A 49 -6.181 9.034 0.215 1.00 0.00 C ATOM 680 CD GLU A 49 -6.986 10.227 0.734 1.00 0.00 C ATOM 681 OE1 GLU A 49 -6.626 10.818 1.763 1.00 0.00 O ATOM 682 OE2 GLU A 49 -8.020 10.536 0.026 1.00 0.00 O ATOM 0 H GLU A 49 -6.170 5.558 2.183 1.00 0.00 H new ATOM 0 HA GLU A 49 -6.727 6.403 -0.507 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.469 7.744 1.370 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -5.838 7.867 1.998 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -5.119 9.281 0.212 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -6.462 8.823 -0.817 1.00 0.00 H new ATOM 688 N ILE A 50 -4.507 6.367 -1.533 1.00 0.00 N ATOM 689 CA ILE A 50 -3.219 6.428 -2.202 1.00 0.00 C ATOM 690 C ILE A 50 -2.832 7.892 -2.422 1.00 0.00 C ATOM 691 O ILE A 50 -3.687 8.728 -2.711 1.00 0.00 O ATOM 692 CB ILE A 50 -3.244 5.601 -3.489 1.00 0.00 C ATOM 693 CG1 ILE A 50 -3.729 4.176 -3.214 1.00 0.00 C ATOM 694 CG2 ILE A 50 -1.879 5.619 -4.179 1.00 0.00 C ATOM 695 CD1 ILE A 50 -3.256 3.215 -4.307 1.00 0.00 C ATOM 0 H ILE A 50 -5.290 6.117 -2.137 1.00 0.00 H new ATOM 0 HA ILE A 50 -2.445 5.982 -1.577 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.957 6.058 -4.175 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -3.357 3.842 -2.245 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -4.818 4.163 -3.159 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -1.924 5.024 -5.091 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -1.611 6.646 -4.429 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -1.127 5.201 -3.510 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.614 2.209 -4.087 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -3.650 3.538 -5.271 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -2.167 3.212 -4.343 1.00 0.00 H new ATOM 706 N ILE A 51 -1.542 8.158 -2.275 1.00 0.00 N ATOM 707 CA ILE A 51 -1.032 9.508 -2.453 1.00 0.00 C ATOM 708 C ILE A 51 -0.441 9.644 -3.858 1.00 0.00 C ATOM 709 O ILE A 51 -0.865 10.499 -4.633 1.00 0.00 O ATOM 710 CB ILE A 51 -0.048 9.860 -1.336 1.00 0.00 C ATOM 711 CG1 ILE A 51 -0.786 10.336 -0.083 1.00 0.00 C ATOM 712 CG2 ILE A 51 0.985 10.882 -1.815 1.00 0.00 C ATOM 713 CD1 ILE A 51 -1.373 9.153 0.690 1.00 0.00 C ATOM 0 H ILE A 51 -0.835 7.463 -2.035 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.841 10.234 -2.375 1.00 0.00 H new ATOM 0 HB ILE A 51 0.496 8.955 -1.065 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -0.101 10.890 0.558 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -1.584 11.023 -0.365 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.672 11.114 -1.001 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.544 10.468 -2.654 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.476 11.793 -2.131 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -1.892 9.519 1.576 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -2.076 8.615 0.054 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -0.570 8.481 0.992 1.00 0.00 H new ATOM 724 N GLU A 52 0.529 8.787 -4.143 1.00 0.00 N ATOM 725 CA GLU A 52 1.182 8.801 -5.441 1.00 0.00 C ATOM 726 C GLU A 52 2.373 7.840 -5.446 1.00 0.00 C ATOM 727 O GLU A 52 2.568 7.082 -4.496 1.00 0.00 O ATOM 728 CB GLU A 52 1.618 10.217 -5.820 1.00 0.00 C ATOM 729 CG GLU A 52 1.006 10.639 -7.158 1.00 0.00 C ATOM 730 CD GLU A 52 -0.136 11.635 -6.949 1.00 0.00 C ATOM 731 OE1 GLU A 52 0.061 12.678 -6.308 1.00 0.00 O ATOM 732 OE2 GLU A 52 -1.260 11.295 -7.481 1.00 0.00 O ATOM 0 H GLU A 52 0.878 8.079 -3.497 1.00 0.00 H new ATOM 0 HA GLU A 52 0.466 8.465 -6.190 1.00 0.00 H new ATOM 0 HB2 GLU A 52 1.314 10.916 -5.041 1.00 0.00 H new ATOM 0 HB3 GLU A 52 2.705 10.262 -5.883 1.00 0.00 H new ATOM 0 HG2 GLU A 52 1.774 11.088 -7.788 1.00 0.00 H new ATOM 0 HG3 GLU A 52 0.635 9.760 -7.685 1.00 0.00 H new ATOM 738 N TYR A 53 3.139 7.904 -6.524 1.00 0.00 N ATOM 739 CA TYR A 53 4.306 7.050 -6.666 1.00 0.00 C ATOM 740 C TYR A 53 5.430 7.498 -5.730 1.00 0.00 C ATOM 741 O TYR A 53 5.670 8.694 -5.572 1.00 0.00 O ATOM 742 CB TYR A 53 4.771 7.207 -8.114 1.00 0.00 C ATOM 743 CG TYR A 53 3.842 6.555 -9.141 1.00 0.00 C ATOM 744 CD1 TYR A 53 2.741 7.243 -9.610 1.00 0.00 C ATOM 745 CD2 TYR A 53 4.105 5.280 -9.597 1.00 0.00 C ATOM 746 CE1 TYR A 53 1.867 6.629 -10.576 1.00 0.00 C ATOM 747 CE2 TYR A 53 3.231 4.666 -10.563 1.00 0.00 C ATOM 748 CZ TYR A 53 2.155 5.371 -11.005 1.00 0.00 C ATOM 749 OH TYR A 53 1.328 4.792 -11.917 1.00 0.00 O ATOM 0 H TYR A 53 2.974 8.535 -7.309 1.00 0.00 H new ATOM 0 HA TYR A 53 4.059 6.018 -6.417 1.00 0.00 H new ATOM 0 HB2 TYR A 53 4.860 8.269 -8.343 1.00 0.00 H new ATOM 0 HB3 TYR A 53 5.767 6.775 -8.214 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.535 8.241 -9.253 1.00 0.00 H new ATOM 0 HD2 TYR A 53 4.966 4.742 -9.230 1.00 0.00 H new ATOM 0 HE1 TYR A 53 1.002 7.156 -10.951 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.425 3.668 -10.928 1.00 0.00 H new ATOM 0 HH TYR A 53 1.657 3.894 -12.133 1.00 0.00 H new ATOM 758 N VAL A 54 6.089 6.516 -5.135 1.00 0.00 N ATOM 759 CA VAL A 54 7.182 6.795 -4.220 1.00 0.00 C ATOM 760 C VAL A 54 8.461 7.048 -5.021 1.00 0.00 C ATOM 761 O VAL A 54 8.466 6.923 -6.244 1.00 0.00 O ATOM 762 CB VAL A 54 7.325 5.652 -3.211 1.00 0.00 C ATOM 763 CG1 VAL A 54 7.676 6.188 -1.822 1.00 0.00 C ATOM 764 CG2 VAL A 54 6.055 4.800 -3.166 1.00 0.00 C ATOM 0 H VAL A 54 5.887 5.525 -5.269 1.00 0.00 H new ATOM 0 HA VAL A 54 6.976 7.697 -3.643 1.00 0.00 H new ATOM 0 HB VAL A 54 8.145 5.014 -3.540 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.772 5.356 -1.124 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.619 6.732 -1.870 1.00 0.00 H new ATOM 0 HG13 VAL A 54 6.887 6.859 -1.481 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.182 3.995 -2.442 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.210 5.422 -2.872 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.867 4.375 -4.152 1.00 0.00 H new