USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=7 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 160:sc= -8.05! USER MOD Set 1.2: A 13 CYS SG : rot 110:sc= -2.44 USER MOD Set 1.3: A 29 CYS SG : rot -155:sc= -0.434 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 HE2:sc= 0.0369 K(o=0.037,f=-0.74) USER MOD Single : A 17 GLN : amide:sc= -2.76! C(o=-2.8!,f=-2.3!) 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= 0.0194 USER MOD Single : A 45 ASN : amide:sc= -0.286 K(o=-0.29,f=-2.8!) 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 7.063 0.769 -6.829 1.00 0.00 N ATOM 63 CA PHE A 5 6.830 1.355 -5.519 1.00 0.00 C ATOM 64 C PHE A 5 5.667 2.348 -5.562 1.00 0.00 C ATOM 65 O PHE A 5 5.528 3.106 -6.520 1.00 0.00 O ATOM 66 CB PHE A 5 8.108 2.101 -5.130 1.00 0.00 C ATOM 67 CG PHE A 5 8.715 2.929 -6.263 1.00 0.00 C ATOM 68 CD1 PHE A 5 8.119 4.089 -6.652 1.00 0.00 C ATOM 69 CD2 PHE A 5 9.850 2.507 -6.882 1.00 0.00 C ATOM 70 CE1 PHE A 5 8.683 4.858 -7.704 1.00 0.00 C ATOM 71 CE2 PHE A 5 10.414 3.276 -7.934 1.00 0.00 C ATOM 72 CZ PHE A 5 9.818 4.436 -8.323 1.00 0.00 C ATOM 0 HA PHE A 5 6.580 0.574 -4.801 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.890 2.760 -4.289 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.848 1.378 -4.786 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.218 4.424 -6.161 1.00 0.00 H new ATOM 0 HD2 PHE A 5 10.323 1.586 -6.573 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.210 5.779 -8.013 1.00 0.00 H new ATOM 0 HE2 PHE A 5 11.315 2.941 -8.425 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.246 5.021 -9.123 1.00 0.00 H new ATOM 81 N VAL A 6 4.861 2.311 -4.511 1.00 0.00 N ATOM 82 CA VAL A 6 3.714 3.198 -4.416 1.00 0.00 C ATOM 83 C VAL A 6 3.515 3.612 -2.957 1.00 0.00 C ATOM 84 O VAL A 6 3.492 2.766 -2.065 1.00 0.00 O ATOM 85 CB VAL A 6 2.480 2.525 -5.021 1.00 0.00 C ATOM 86 CG1 VAL A 6 2.875 1.561 -6.141 1.00 0.00 C ATOM 87 CG2 VAL A 6 1.663 1.809 -3.943 1.00 0.00 C ATOM 0 H VAL A 6 4.980 1.681 -3.718 1.00 0.00 H new ATOM 0 HA VAL A 6 3.886 4.108 -4.991 1.00 0.00 H new ATOM 0 HB VAL A 6 1.853 3.303 -5.455 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.980 1.096 -6.554 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.394 2.110 -6.927 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.533 0.789 -5.742 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.792 1.339 -4.399 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.279 1.046 -3.466 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.336 2.531 -3.195 1.00 0.00 H new ATOM 97 N LYS A 7 3.374 4.915 -2.759 1.00 0.00 N ATOM 98 CA LYS A 7 3.177 5.451 -1.423 1.00 0.00 C ATOM 99 C LYS A 7 1.678 5.552 -1.134 1.00 0.00 C ATOM 100 O LYS A 7 0.946 6.226 -1.858 1.00 0.00 O ATOM 101 CB LYS A 7 3.924 6.777 -1.263 1.00 0.00 C ATOM 102 CG LYS A 7 3.252 7.661 -0.210 1.00 0.00 C ATOM 103 CD LYS A 7 4.129 8.866 0.134 1.00 0.00 C ATOM 104 CE LYS A 7 5.345 8.443 0.960 1.00 0.00 C ATOM 105 NZ LYS A 7 6.114 9.629 1.398 1.00 0.00 N ATOM 0 H LYS A 7 3.392 5.615 -3.501 1.00 0.00 H new ATOM 0 HA LYS A 7 3.601 4.779 -0.677 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.957 6.584 -0.975 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.952 7.301 -2.219 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.286 8.004 -0.580 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.059 7.078 0.691 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.460 9.353 -0.783 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.544 9.598 0.690 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.020 7.872 1.830 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.983 7.787 0.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.936 9.323 1.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.440 10.158 0.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.507 10.240 1.981 1.00 0.00 H new ATOM 114 N VAL A 8 1.264 4.871 -0.076 1.00 0.00 N ATOM 115 CA VAL A 8 -0.134 4.875 0.318 1.00 0.00 C ATOM 116 C VAL A 8 -0.258 5.425 1.740 1.00 0.00 C ATOM 117 O VAL A 8 0.739 5.559 2.447 1.00 0.00 O ATOM 118 CB VAL A 8 -0.724 3.472 0.166 1.00 0.00 C ATOM 119 CG1 VAL A 8 -0.952 3.129 -1.308 1.00 0.00 C ATOM 120 CG2 VAL A 8 0.165 2.427 0.840 1.00 0.00 C ATOM 0 H VAL A 8 1.873 4.312 0.521 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.713 5.529 -0.334 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.692 3.461 0.666 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.372 2.126 -1.387 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.644 3.848 -1.746 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.002 3.168 -1.842 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.278 1.439 0.717 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.154 2.441 0.382 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.253 2.655 1.902 1.00 0.00 H new ATOM 130 N LYS A 9 -1.491 5.729 2.117 1.00 0.00 N ATOM 131 CA LYS A 9 -1.759 6.262 3.442 1.00 0.00 C ATOM 132 C LYS A 9 -2.940 5.511 4.060 1.00 0.00 C ATOM 133 O LYS A 9 -3.952 5.286 3.399 1.00 0.00 O ATOM 134 CB LYS A 9 -1.958 7.777 3.380 1.00 0.00 C ATOM 135 CG LYS A 9 -2.191 8.358 4.777 1.00 0.00 C ATOM 136 CD LYS A 9 -2.528 9.848 4.703 1.00 0.00 C ATOM 137 CE LYS A 9 -3.797 10.164 5.497 1.00 0.00 C ATOM 138 NZ LYS A 9 -3.938 11.625 5.690 1.00 0.00 N ATOM 0 H LYS A 9 -2.316 5.616 1.528 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.902 6.103 4.097 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.082 8.244 2.930 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.808 8.010 2.739 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.004 7.822 5.267 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.300 8.213 5.388 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.695 10.433 5.094 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.663 10.143 3.662 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.669 9.775 4.971 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.761 9.665 6.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.804 11.822 6.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.115 11.987 6.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.994 12.094 4.763 1.00 0.00 H new ATOM 147 N CYS A 10 -2.771 5.142 5.322 1.00 0.00 N ATOM 148 CA CYS A 10 -3.810 4.421 6.037 1.00 0.00 C ATOM 149 C CYS A 10 -4.958 5.391 6.322 1.00 0.00 C ATOM 150 O CYS A 10 -4.739 6.484 6.843 1.00 0.00 O ATOM 151 CB CYS A 10 -3.274 3.779 7.318 1.00 0.00 C ATOM 152 SG CYS A 10 -4.276 2.310 7.749 1.00 0.00 S ATOM 0 H CYS A 10 -1.930 5.329 5.867 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.175 3.598 5.422 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.232 3.491 7.182 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.301 4.500 8.135 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.598 1.542 8.549 1.00 0.00 H new ATOM 157 N PRO A 11 -6.191 4.945 5.957 1.00 0.00 N ATOM 158 CA PRO A 11 -7.375 5.761 6.168 1.00 0.00 C ATOM 159 C PRO A 11 -7.777 5.772 7.644 1.00 0.00 C ATOM 160 O PRO A 11 -8.239 6.790 8.158 1.00 0.00 O ATOM 161 CB PRO A 11 -8.437 5.152 5.267 1.00 0.00 C ATOM 162 CG PRO A 11 -7.953 3.749 4.940 1.00 0.00 C ATOM 163 CD PRO A 11 -6.489 3.657 5.337 1.00 0.00 C ATOM 0 HA PRO A 11 -7.214 6.810 5.919 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.405 5.124 5.768 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.564 5.742 4.360 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.542 3.007 5.479 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.074 3.541 3.877 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.318 2.834 6.031 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.854 3.479 4.469 1.00 0.00 H new ATOM 168 N ASP A 12 -7.586 4.629 8.285 1.00 0.00 N ATOM 169 CA ASP A 12 -7.924 4.494 9.692 1.00 0.00 C ATOM 170 C ASP A 12 -6.767 5.025 10.543 1.00 0.00 C ATOM 171 O ASP A 12 -6.987 5.750 11.512 1.00 0.00 O ATOM 172 CB ASP A 12 -8.151 3.027 10.066 1.00 0.00 C ATOM 173 CG ASP A 12 -9.584 2.679 10.472 1.00 0.00 C ATOM 174 OD1 ASP A 12 -10.419 2.323 9.627 1.00 0.00 O ATOM 175 OD2 ASP A 12 -9.834 2.786 11.733 1.00 0.00 O ATOM 0 H ASP A 12 -7.201 3.787 7.856 1.00 0.00 H new ATOM 0 HA ASP A 12 -8.838 5.059 9.875 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.868 2.403 9.218 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.483 2.770 10.888 1.00 0.00 H new ATOM 180 N CYS A 13 -5.561 4.644 10.148 1.00 0.00 N ATOM 181 CA CYS A 13 -4.370 5.073 10.862 1.00 0.00 C ATOM 182 C CYS A 13 -4.100 6.536 10.509 1.00 0.00 C ATOM 183 O CYS A 13 -3.583 7.292 11.331 1.00 0.00 O ATOM 184 CB CYS A 13 -3.169 4.178 10.547 1.00 0.00 C ATOM 185 SG CYS A 13 -2.356 3.655 12.100 1.00 0.00 S ATOM 0 H CYS A 13 -5.383 4.043 9.343 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.534 4.984 11.936 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.494 3.303 9.984 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.459 4.715 9.918 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.563 2.386 12.292 1.00 0.00 H new ATOM 190 N GLU A 14 -4.461 6.894 9.286 1.00 0.00 N ATOM 191 CA GLU A 14 -4.264 8.253 8.814 1.00 0.00 C ATOM 192 C GLU A 14 -2.773 8.536 8.615 1.00 0.00 C ATOM 193 O GLU A 14 -2.383 9.669 8.337 1.00 0.00 O ATOM 194 CB GLU A 14 -4.889 9.265 9.776 1.00 0.00 C ATOM 195 CG GLU A 14 -6.370 8.958 10.007 1.00 0.00 C ATOM 196 CD GLU A 14 -7.119 10.202 10.490 1.00 0.00 C ATOM 197 OE1 GLU A 14 -7.750 10.899 9.681 1.00 0.00 O ATOM 198 OE2 GLU A 14 -7.030 10.435 11.756 1.00 0.00 O ATOM 0 H GLU A 14 -4.889 6.265 8.607 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.766 8.357 7.852 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.357 9.245 10.727 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.781 10.271 9.372 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.818 8.595 9.082 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.469 8.161 10.743 1.00 0.00 H new ATOM 204 N HIS A 15 -1.979 7.485 8.766 1.00 0.00 N ATOM 205 CA HIS A 15 -0.540 7.605 8.607 1.00 0.00 C ATOM 206 C HIS A 15 -0.142 7.169 7.194 1.00 0.00 C ATOM 207 O HIS A 15 -0.811 6.336 6.586 1.00 0.00 O ATOM 208 CB HIS A 15 0.195 6.824 9.697 1.00 0.00 C ATOM 209 CG HIS A 15 1.651 7.195 9.843 1.00 0.00 C ATOM 210 ND1 HIS A 15 2.660 6.559 9.140 1.00 0.00 N ATOM 211 CD2 HIS A 15 2.256 8.142 10.616 1.00 0.00 C ATOM 212 CE1 HIS A 15 3.817 7.107 9.484 1.00 0.00 C ATOM 213 NE2 HIS A 15 3.565 8.087 10.399 1.00 0.00 N ATOM 0 H HIS A 15 -2.306 6.547 8.997 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.243 8.647 8.726 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -0.308 6.989 10.650 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.122 5.759 9.478 1.00 0.00 H new ATOM 0 HD1 HIS A 15 2.535 5.799 8.472 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.755 8.821 11.290 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.789 6.827 9.106 1.00 0.00 H new ATOM 220 N GLU A 16 0.946 7.753 6.715 1.00 0.00 N ATOM 221 CA GLU A 16 1.442 7.436 5.386 1.00 0.00 C ATOM 222 C GLU A 16 2.381 6.229 5.445 1.00 0.00 C ATOM 223 O GLU A 16 3.206 6.124 6.350 1.00 0.00 O ATOM 224 CB GLU A 16 2.139 8.644 4.758 1.00 0.00 C ATOM 225 CG GLU A 16 1.141 9.768 4.476 1.00 0.00 C ATOM 226 CD GLU A 16 1.857 11.022 3.966 1.00 0.00 C ATOM 227 OE1 GLU A 16 1.669 12.112 4.525 1.00 0.00 O ATOM 228 OE2 GLU A 16 2.631 10.833 2.953 1.00 0.00 O ATOM 0 H GLU A 16 1.498 8.444 7.223 1.00 0.00 H new ATOM 0 HA GLU A 16 0.592 7.180 4.753 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.920 9.006 5.427 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.627 8.345 3.830 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.412 9.435 3.737 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.588 10.005 5.385 1.00 0.00 H new ATOM 234 N GLN A 17 2.223 5.349 4.466 1.00 0.00 N ATOM 235 CA GLN A 17 3.047 4.154 4.395 1.00 0.00 C ATOM 236 C GLN A 17 3.374 3.822 2.938 1.00 0.00 C ATOM 237 O GLN A 17 2.686 4.275 2.024 1.00 0.00 O ATOM 238 CB GLN A 17 2.360 2.974 5.086 1.00 0.00 C ATOM 239 CG GLN A 17 3.006 2.681 6.441 1.00 0.00 C ATOM 240 CD GLN A 17 4.352 1.975 6.268 1.00 0.00 C ATOM 241 OE1 GLN A 17 5.412 2.549 6.455 1.00 0.00 O ATOM 242 NE2 GLN A 17 4.250 0.701 5.900 1.00 0.00 N ATOM 0 H GLN A 17 1.537 5.440 3.716 1.00 0.00 H new ATOM 0 HA GLN A 17 3.982 4.347 4.922 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.302 3.195 5.224 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.421 2.090 4.451 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.148 3.613 6.989 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.340 2.059 7.038 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.330 0.282 5.761 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.091 0.142 5.757 1.00 0.00 H new ATOM 249 N VAL A 18 4.426 3.034 2.767 1.00 0.00 N ATOM 250 CA VAL A 18 4.854 2.636 1.436 1.00 0.00 C ATOM 251 C VAL A 18 4.774 1.113 1.314 1.00 0.00 C ATOM 252 O VAL A 18 5.498 0.393 2.000 1.00 0.00 O ATOM 253 CB VAL A 18 6.252 3.187 1.149 1.00 0.00 C ATOM 254 CG1 VAL A 18 6.746 2.739 -0.229 1.00 0.00 C ATOM 255 CG2 VAL A 18 6.276 4.711 1.271 1.00 0.00 C ATOM 0 H VAL A 18 4.994 2.661 3.527 1.00 0.00 H new ATOM 0 HA VAL A 18 4.192 3.058 0.680 1.00 0.00 H new ATOM 0 HB VAL A 18 6.932 2.780 1.897 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.742 3.144 -0.408 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.785 1.650 -0.265 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.063 3.103 -0.996 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.281 5.077 1.062 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.576 5.144 0.556 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.988 5.000 2.282 1.00 0.00 H new ATOM 265 N ILE A 19 3.887 0.667 0.436 1.00 0.00 N ATOM 266 CA ILE A 19 3.704 -0.757 0.215 1.00 0.00 C ATOM 267 C ILE A 19 3.702 -1.040 -1.288 1.00 0.00 C ATOM 268 O ILE A 19 3.592 -0.119 -2.096 1.00 0.00 O ATOM 269 CB ILE A 19 2.449 -1.254 0.936 1.00 0.00 C ATOM 270 CG1 ILE A 19 1.198 -0.551 0.406 1.00 0.00 C ATOM 271 CG2 ILE A 19 2.592 -1.104 2.453 1.00 0.00 C ATOM 272 CD1 ILE A 19 0.093 -1.562 0.093 1.00 0.00 C ATOM 0 H ILE A 19 3.287 1.267 -0.130 1.00 0.00 H new ATOM 0 HA ILE A 19 4.534 -1.318 0.644 1.00 0.00 H new ATOM 0 HB ILE A 19 2.334 -2.318 0.727 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.840 0.168 1.143 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.446 0.012 -0.494 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.687 -1.464 2.941 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.446 -1.687 2.797 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.745 -0.054 2.702 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.785 -1.037 -0.282 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.446 -2.264 -0.662 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.170 -2.106 1.000 1.00 0.00 H new ATOM 365 N ILE A 26 -0.809 -10.506 2.889 1.00 0.00 N ATOM 366 CA ILE A 26 -1.629 -9.474 3.502 1.00 0.00 C ATOM 367 C ILE A 26 -0.725 -8.359 4.033 1.00 0.00 C ATOM 368 O ILE A 26 0.336 -8.631 4.594 1.00 0.00 O ATOM 369 CB ILE A 26 -2.548 -10.079 4.564 1.00 0.00 C ATOM 370 CG1 ILE A 26 -3.374 -11.228 3.984 1.00 0.00 C ATOM 371 CG2 ILE A 26 -3.430 -9.004 5.203 1.00 0.00 C ATOM 372 CD1 ILE A 26 -4.054 -12.032 5.095 1.00 0.00 C ATOM 0 HA ILE A 26 -2.290 -9.024 2.762 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.926 -10.497 5.356 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.128 -10.831 3.304 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.730 -11.884 3.398 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.074 -9.461 5.955 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.800 -8.250 5.675 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.045 -8.534 4.435 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.635 -12.843 4.654 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.296 -12.448 5.759 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -4.716 -11.379 5.664 1.00 0.00 H new ATOM 383 N VAL A 27 -1.177 -7.130 3.838 1.00 0.00 N ATOM 384 CA VAL A 27 -0.423 -5.974 4.290 1.00 0.00 C ATOM 385 C VAL A 27 -1.047 -5.434 5.578 1.00 0.00 C ATOM 386 O VAL A 27 -2.178 -4.951 5.569 1.00 0.00 O ATOM 387 CB VAL A 27 -0.351 -4.927 3.177 1.00 0.00 C ATOM 388 CG1 VAL A 27 0.633 -3.812 3.536 1.00 0.00 C ATOM 389 CG2 VAL A 27 0.018 -5.573 1.839 1.00 0.00 C ATOM 0 H VAL A 27 -2.057 -6.909 3.372 1.00 0.00 H new ATOM 0 HA VAL A 27 0.605 -6.256 4.520 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.340 -4.481 3.073 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.665 -3.081 2.728 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.309 -3.323 4.455 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.626 -4.236 3.681 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.062 -4.807 1.065 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.990 -6.058 1.925 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.735 -6.314 1.573 1.00 0.00 H new ATOM 399 N LYS A 28 -0.284 -5.536 6.657 1.00 0.00 N ATOM 400 CA LYS A 28 -0.749 -5.064 7.950 1.00 0.00 C ATOM 401 C LYS A 28 -0.042 -3.751 8.293 1.00 0.00 C ATOM 402 O LYS A 28 1.169 -3.631 8.117 1.00 0.00 O ATOM 403 CB LYS A 28 -0.575 -6.152 9.011 1.00 0.00 C ATOM 404 CG LYS A 28 -1.824 -7.030 9.107 1.00 0.00 C ATOM 405 CD LYS A 28 -1.962 -7.637 10.504 1.00 0.00 C ATOM 406 CE LYS A 28 -2.546 -9.049 10.433 1.00 0.00 C ATOM 407 NZ LYS A 28 -2.898 -9.533 11.787 1.00 0.00 N ATOM 0 H LYS A 28 0.653 -5.939 6.662 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.818 -4.852 7.917 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.289 -6.769 8.766 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.374 -5.692 9.979 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.709 -6.437 8.876 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.771 -7.826 8.364 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.986 -7.667 10.989 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.604 -7.005 11.117 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.432 -9.051 9.798 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.824 -9.725 9.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.293 -10.493 11.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.045 -9.550 12.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.603 -8.897 12.211 1.00 0.00 H new ATOM 416 N CYS A 29 -0.829 -2.801 8.777 1.00 0.00 N ATOM 417 CA CYS A 29 -0.294 -1.502 9.146 1.00 0.00 C ATOM 418 C CYS A 29 0.875 -1.720 10.109 1.00 0.00 C ATOM 419 O CYS A 29 0.780 -2.526 11.034 1.00 0.00 O ATOM 420 CB CYS A 29 -1.370 -0.597 9.750 1.00 0.00 C ATOM 421 SG CYS A 29 -0.892 1.158 9.559 1.00 0.00 S ATOM 0 H CYS A 29 -1.833 -2.905 8.922 1.00 0.00 H new ATOM 0 HA CYS A 29 0.062 -0.986 8.254 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.326 -0.777 9.259 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.504 -0.833 10.806 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.466 1.867 10.485 1.00 0.00 H new ATOM 426 N ILE A 30 1.951 -0.988 9.859 1.00 0.00 N ATOM 427 CA ILE A 30 3.136 -1.091 10.693 1.00 0.00 C ATOM 428 C ILE A 30 2.907 -0.321 11.995 1.00 0.00 C ATOM 429 O ILE A 30 3.704 -0.421 12.927 1.00 0.00 O ATOM 430 CB ILE A 30 4.376 -0.637 9.920 1.00 0.00 C ATOM 431 CG1 ILE A 30 4.153 0.736 9.283 1.00 0.00 C ATOM 432 CG2 ILE A 30 4.793 -1.687 8.887 1.00 0.00 C ATOM 433 CD1 ILE A 30 5.344 1.660 9.542 1.00 0.00 C ATOM 0 H ILE A 30 2.027 -0.321 9.091 1.00 0.00 H new ATOM 0 HA ILE A 30 3.321 -2.130 10.965 1.00 0.00 H new ATOM 0 HB ILE A 30 5.200 -0.534 10.626 1.00 0.00 H new ATOM 0 HG12 ILE A 30 4.003 0.623 8.209 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.245 1.185 9.686 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.677 -1.340 8.351 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.021 -2.625 9.393 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.979 -1.845 8.180 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.160 2.629 9.079 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.476 1.790 10.616 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.246 1.220 9.116 1.00 0.00 H new ATOM 444 N ILE A 31 1.816 0.429 12.018 1.00 0.00 N ATOM 445 CA ILE A 31 1.472 1.216 13.190 1.00 0.00 C ATOM 446 C ILE A 31 0.807 0.312 14.229 1.00 0.00 C ATOM 447 O ILE A 31 1.463 -0.161 15.156 1.00 0.00 O ATOM 448 CB ILE A 31 0.623 2.426 12.793 1.00 0.00 C ATOM 449 CG1 ILE A 31 1.275 3.202 11.648 1.00 0.00 C ATOM 450 CG2 ILE A 31 0.342 3.318 14.004 1.00 0.00 C ATOM 451 CD1 ILE A 31 2.801 3.171 11.763 1.00 0.00 C ATOM 0 H ILE A 31 1.158 0.509 11.243 1.00 0.00 H new ATOM 0 HA ILE A 31 2.371 1.625 13.652 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.339 2.064 12.429 1.00 0.00 H new ATOM 0 HG12 ILE A 31 0.970 2.773 10.693 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.927 4.235 11.659 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.263 4.171 13.695 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.196 2.746 14.760 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.284 3.674 14.421 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.240 3.730 10.937 1.00 0.00 H new ATOM 0 HD12 ILE A 31 3.104 3.622 12.708 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.148 2.138 11.727 1.00 0.00 H new ATOM 462 N CYS A 32 -0.487 0.097 14.039 1.00 0.00 N ATOM 463 CA CYS A 32 -1.247 -0.742 14.948 1.00 0.00 C ATOM 464 C CYS A 32 -1.195 -2.181 14.431 1.00 0.00 C ATOM 465 O CYS A 32 -0.823 -3.095 15.165 1.00 0.00 O ATOM 466 CB CYS A 32 -2.686 -0.246 15.108 1.00 0.00 C ATOM 467 SG CYS A 32 -3.688 -1.500 15.984 1.00 0.00 S ATOM 0 H CYS A 32 -1.028 0.490 13.268 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.804 -0.697 15.943 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.696 0.692 15.663 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.120 -0.042 14.129 1.00 0.00 H new ATOM 0 HG CYS A 32 -4.907 -1.067 16.116 1.00 0.00 H new ATOM 472 N GLY A 33 -1.573 -2.337 13.171 1.00 0.00 N ATOM 473 CA GLY A 33 -1.574 -3.649 12.547 1.00 0.00 C ATOM 474 C GLY A 33 -2.890 -3.906 11.809 1.00 0.00 C ATOM 475 O GLY A 33 -3.367 -5.038 11.757 1.00 0.00 O ATOM 0 H GLY A 33 -1.881 -1.576 12.565 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.741 -3.724 11.848 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.423 -4.416 13.306 1.00 0.00 H new ATOM 479 N ARG A 34 -3.439 -2.834 11.256 1.00 0.00 N ATOM 480 CA ARG A 34 -4.691 -2.928 10.524 1.00 0.00 C ATOM 481 C ARG A 34 -4.419 -3.215 9.046 1.00 0.00 C ATOM 482 O ARG A 34 -3.390 -2.810 8.509 1.00 0.00 O ATOM 483 CB ARG A 34 -5.498 -1.634 10.646 1.00 0.00 C ATOM 484 CG ARG A 34 -5.358 -0.780 9.384 1.00 0.00 C ATOM 485 CD ARG A 34 -5.963 0.610 9.592 1.00 0.00 C ATOM 486 NE ARG A 34 -7.077 0.536 10.564 1.00 0.00 N ATOM 487 CZ ARG A 34 -8.274 -0.030 10.301 1.00 0.00 C ATOM 488 NH1 ARG A 34 -8.523 -0.578 9.092 1.00 0.00 N ATOM 489 NH2 ARG A 34 -9.199 -0.041 11.244 1.00 0.00 N ATOM 0 H ARG A 34 -3.040 -1.896 11.300 1.00 0.00 H new ATOM 0 HA ARG A 34 -5.269 -3.745 10.956 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -6.549 -1.871 10.815 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -5.156 -1.068 11.512 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.305 -0.686 9.119 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -5.854 -1.275 8.549 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -5.199 1.298 9.954 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -6.324 1.005 8.642 1.00 0.00 H new ATOM 0 HE ARG A 34 -6.931 0.938 11.490 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -7.804 -0.566 8.369 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -9.430 -1.004 8.902 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -9.004 0.374 12.155 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -10.109 -0.465 11.061 1.00 0.00 H new ATOM 499 N THR A 35 -5.363 -3.913 8.430 1.00 0.00 N ATOM 500 CA THR A 35 -5.239 -4.260 7.024 1.00 0.00 C ATOM 501 C THR A 35 -5.234 -2.996 6.161 1.00 0.00 C ATOM 502 O THR A 35 -6.157 -2.186 6.236 1.00 0.00 O ATOM 503 CB THR A 35 -6.369 -5.230 6.676 1.00 0.00 C ATOM 504 OG1 THR A 35 -6.402 -6.136 7.774 1.00 0.00 O ATOM 505 CG2 THR A 35 -6.032 -6.114 5.473 1.00 0.00 C ATOM 0 H THR A 35 -6.216 -4.247 8.879 1.00 0.00 H new ATOM 0 HA THR A 35 -4.291 -4.757 6.821 1.00 0.00 H new ATOM 0 HB THR A 35 -7.279 -4.666 6.469 1.00 0.00 H new ATOM 0 HG1 THR A 35 -7.109 -6.799 7.630 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.867 -6.784 5.268 1.00 0.00 H new ATOM 0 HG22 THR A 35 -5.848 -5.487 4.601 1.00 0.00 H new ATOM 0 HG23 THR A 35 -5.141 -6.702 5.692 1.00 0.00 H new ATOM 513 N VAL A 36 -4.185 -2.867 5.363 1.00 0.00 N ATOM 514 CA VAL A 36 -4.048 -1.716 4.487 1.00 0.00 C ATOM 515 C VAL A 36 -4.128 -2.177 3.031 1.00 0.00 C ATOM 516 O VAL A 36 -4.298 -1.360 2.126 1.00 0.00 O ATOM 517 CB VAL A 36 -2.753 -0.966 4.808 1.00 0.00 C ATOM 518 CG1 VAL A 36 -2.918 -0.096 6.056 1.00 0.00 C ATOM 519 CG2 VAL A 36 -1.582 -1.937 4.966 1.00 0.00 C ATOM 0 H VAL A 36 -3.421 -3.541 5.304 1.00 0.00 H new ATOM 0 HA VAL A 36 -4.864 -1.012 4.650 1.00 0.00 H new ATOM 0 HB VAL A 36 -2.530 -0.307 3.969 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -1.983 0.426 6.262 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.711 0.633 5.889 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -3.177 -0.726 6.907 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.674 -1.378 5.194 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -1.793 -2.633 5.778 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.443 -2.493 4.039 1.00 0.00 H new ATOM 529 N ALA A 37 -4.001 -3.482 2.848 1.00 0.00 N ATOM 530 CA ALA A 37 -4.057 -4.061 1.517 1.00 0.00 C ATOM 531 C ALA A 37 -4.278 -5.571 1.630 1.00 0.00 C ATOM 532 O ALA A 37 -3.666 -6.230 2.469 1.00 0.00 O ATOM 533 CB ALA A 37 -2.776 -3.716 0.756 1.00 0.00 C ATOM 0 H ALA A 37 -3.859 -4.156 3.600 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.893 -3.647 0.954 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -2.818 -4.150 -0.243 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.680 -2.633 0.677 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.916 -4.118 1.291 1.00 0.00 H new ATOM 539 N GLU A 38 -5.155 -6.075 0.774 1.00 0.00 N ATOM 540 CA GLU A 38 -5.465 -7.494 0.768 1.00 0.00 C ATOM 541 C GLU A 38 -5.209 -8.087 -0.619 1.00 0.00 C ATOM 542 O GLU A 38 -5.545 -7.475 -1.631 1.00 0.00 O ATOM 543 CB GLU A 38 -6.907 -7.743 1.214 1.00 0.00 C ATOM 544 CG GLU A 38 -6.951 -8.347 2.619 1.00 0.00 C ATOM 545 CD GLU A 38 -8.302 -9.012 2.888 1.00 0.00 C ATOM 546 OE1 GLU A 38 -8.398 -10.249 2.872 1.00 0.00 O ATOM 547 OE2 GLU A 38 -9.275 -8.197 3.119 1.00 0.00 O ATOM 0 H GLU A 38 -5.661 -5.525 0.079 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.809 -7.992 1.482 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.463 -6.805 1.200 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.398 -8.415 0.510 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.152 -9.081 2.728 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.771 -7.568 3.360 1.00 0.00 H new ATOM 616 N ASN A 45 -5.086 -5.642 -3.922 1.00 0.00 N ATOM 617 CA ASN A 45 -5.682 -4.323 -4.045 1.00 0.00 C ATOM 618 C ASN A 45 -5.368 -3.507 -2.788 1.00 0.00 C ATOM 619 O ASN A 45 -5.377 -4.040 -1.680 1.00 0.00 O ATOM 620 CB ASN A 45 -7.204 -4.416 -4.180 1.00 0.00 C ATOM 621 CG ASN A 45 -7.719 -3.449 -5.248 1.00 0.00 C ATOM 622 OD1 ASN A 45 -6.965 -2.751 -5.907 1.00 0.00 O ATOM 623 ND2 ASN A 45 -9.042 -3.446 -5.381 1.00 0.00 N ATOM 0 HA ASN A 45 -5.269 -3.848 -4.935 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.488 -5.436 -4.440 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.672 -4.189 -3.222 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.484 -2.834 -6.067 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.615 -4.056 -4.797 1.00 0.00 H new ATOM 629 N ILE A 46 -5.098 -2.228 -3.004 1.00 0.00 N ATOM 630 CA ILE A 46 -4.783 -1.333 -1.904 1.00 0.00 C ATOM 631 C ILE A 46 -6.082 -0.848 -1.259 1.00 0.00 C ATOM 632 O ILE A 46 -6.861 -0.130 -1.885 1.00 0.00 O ATOM 633 CB ILE A 46 -3.871 -0.201 -2.379 1.00 0.00 C ATOM 634 CG1 ILE A 46 -2.606 -0.754 -3.039 1.00 0.00 C ATOM 635 CG2 ILE A 46 -3.546 0.758 -1.232 1.00 0.00 C ATOM 636 CD1 ILE A 46 -1.483 0.283 -3.030 1.00 0.00 C ATOM 0 H ILE A 46 -5.091 -1.790 -3.925 1.00 0.00 H new ATOM 0 HA ILE A 46 -4.222 -1.860 -1.132 1.00 0.00 H new ATOM 0 HB ILE A 46 -4.405 0.372 -3.137 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -2.281 -1.652 -2.513 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.826 -1.048 -4.065 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.896 1.554 -1.596 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.469 1.191 -0.847 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.041 0.213 -0.434 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.596 -0.137 -3.505 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -1.802 1.170 -3.577 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.248 0.556 -2.001 1.00 0.00 H new ATOM 647 N LYS A 47 -6.277 -1.259 -0.014 1.00 0.00 N ATOM 648 CA LYS A 47 -7.468 -0.874 0.724 1.00 0.00 C ATOM 649 C LYS A 47 -7.189 0.414 1.501 1.00 0.00 C ATOM 650 O LYS A 47 -7.662 0.580 2.624 1.00 0.00 O ATOM 651 CB LYS A 47 -7.952 -2.030 1.601 1.00 0.00 C ATOM 652 CG LYS A 47 -7.748 -3.374 0.899 1.00 0.00 C ATOM 653 CD LYS A 47 -8.968 -4.279 1.082 1.00 0.00 C ATOM 654 CE LYS A 47 -9.610 -4.612 -0.266 1.00 0.00 C ATOM 655 NZ LYS A 47 -10.827 -5.431 -0.073 1.00 0.00 N ATOM 0 H LYS A 47 -5.630 -1.855 0.502 1.00 0.00 H new ATOM 0 HA LYS A 47 -8.288 -0.660 0.038 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.411 -2.024 2.547 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.008 -1.895 1.836 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.569 -3.210 -0.164 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.862 -3.867 1.299 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -8.671 -5.199 1.585 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -9.698 -3.786 1.725 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -9.864 -3.691 -0.792 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -8.898 -5.150 -0.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -11.250 -5.648 -0.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -10.576 -6.318 0.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -11.512 -4.904 0.506 1.00 0.00 H new ATOM 664 N ALA A 48 -6.419 1.291 0.873 1.00 0.00 N ATOM 665 CA ALA A 48 -6.070 2.558 1.492 1.00 0.00 C ATOM 666 C ALA A 48 -5.971 3.638 0.413 1.00 0.00 C ATOM 667 O ALA A 48 -5.851 3.328 -0.772 1.00 0.00 O ATOM 668 CB ALA A 48 -4.769 2.401 2.280 1.00 0.00 C ATOM 0 H ALA A 48 -6.027 1.149 -0.058 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.843 2.866 2.197 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.508 3.352 2.744 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -4.901 1.644 3.053 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.970 2.095 1.605 1.00 0.00 H new ATOM 674 N GLU A 49 -6.026 4.884 0.860 1.00 0.00 N ATOM 675 CA GLU A 49 -5.944 6.011 -0.053 1.00 0.00 C ATOM 676 C GLU A 49 -4.510 6.179 -0.561 1.00 0.00 C ATOM 677 O GLU A 49 -3.593 6.413 0.224 1.00 0.00 O ATOM 678 CB GLU A 49 -6.442 7.294 0.614 1.00 0.00 C ATOM 679 CG GLU A 49 -6.379 8.477 -0.356 1.00 0.00 C ATOM 680 CD GLU A 49 -7.413 9.543 0.012 1.00 0.00 C ATOM 681 OE1 GLU A 49 -8.547 9.206 0.381 1.00 0.00 O ATOM 682 OE2 GLU A 49 -7.002 10.761 -0.096 1.00 0.00 O ATOM 0 H GLU A 49 -6.126 5.138 1.843 1.00 0.00 H new ATOM 0 HA GLU A 49 -6.591 5.809 -0.907 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.467 7.155 0.958 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -5.837 7.509 1.495 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -5.380 8.913 -0.339 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -6.557 8.128 -1.373 1.00 0.00 H new ATOM 688 N ILE A 50 -4.363 6.053 -1.872 1.00 0.00 N ATOM 689 CA ILE A 50 -3.057 6.187 -2.495 1.00 0.00 C ATOM 690 C ILE A 50 -2.751 7.671 -2.711 1.00 0.00 C ATOM 691 O ILE A 50 -3.635 8.443 -3.078 1.00 0.00 O ATOM 692 CB ILE A 50 -2.983 5.351 -3.773 1.00 0.00 C ATOM 693 CG1 ILE A 50 -3.345 3.890 -3.494 1.00 0.00 C ATOM 694 CG2 ILE A 50 -1.613 5.486 -4.439 1.00 0.00 C ATOM 695 CD1 ILE A 50 -2.775 2.969 -4.574 1.00 0.00 C ATOM 0 H ILE A 50 -5.127 5.860 -2.520 1.00 0.00 H new ATOM 0 HA ILE A 50 -2.280 5.792 -1.840 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.721 5.737 -4.477 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.958 3.596 -2.518 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -4.429 3.781 -3.453 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -1.588 4.881 -5.345 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -1.434 6.530 -4.694 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.839 5.143 -3.752 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.046 1.937 -4.352 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -3.183 3.251 -5.545 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.689 3.062 -4.596 1.00 0.00 H new ATOM 706 N ILE A 51 -1.496 8.023 -2.476 1.00 0.00 N ATOM 707 CA ILE A 51 -1.062 9.400 -2.641 1.00 0.00 C ATOM 708 C ILE A 51 -0.343 9.547 -3.984 1.00 0.00 C ATOM 709 O ILE A 51 -0.756 10.339 -4.829 1.00 0.00 O ATOM 710 CB ILE A 51 -0.222 9.845 -1.442 1.00 0.00 C ATOM 711 CG1 ILE A 51 -1.114 10.224 -0.258 1.00 0.00 C ATOM 712 CG2 ILE A 51 0.729 10.980 -1.829 1.00 0.00 C ATOM 713 CD1 ILE A 51 -1.695 8.978 0.412 1.00 0.00 C ATOM 0 H ILE A 51 -0.766 7.379 -2.173 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.922 10.069 -2.664 1.00 0.00 H new ATOM 0 HB ILE A 51 0.394 9.003 -1.125 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -0.537 10.796 0.468 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -1.924 10.868 -0.600 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.314 11.277 -0.959 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.400 10.640 -2.618 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.152 11.833 -2.186 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.325 9.276 1.250 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -2.292 8.421 -0.310 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -0.883 8.348 0.774 1.00 0.00 H new ATOM 724 N GLU A 52 0.719 8.771 -4.137 1.00 0.00 N ATOM 725 CA GLU A 52 1.499 8.804 -5.362 1.00 0.00 C ATOM 726 C GLU A 52 2.702 7.864 -5.252 1.00 0.00 C ATOM 727 O GLU A 52 2.816 7.108 -4.289 1.00 0.00 O ATOM 728 CB GLU A 52 1.946 10.230 -5.690 1.00 0.00 C ATOM 729 CG GLU A 52 1.655 10.574 -7.152 1.00 0.00 C ATOM 730 CD GLU A 52 0.760 11.811 -7.256 1.00 0.00 C ATOM 731 OE1 GLU A 52 0.071 12.160 -6.287 1.00 0.00 O ATOM 732 OE2 GLU A 52 0.797 12.417 -8.395 1.00 0.00 O ATOM 0 H GLU A 52 1.058 8.115 -3.433 1.00 0.00 H new ATOM 0 HA GLU A 52 0.867 8.459 -6.180 1.00 0.00 H new ATOM 0 HB2 GLU A 52 1.431 10.935 -5.038 1.00 0.00 H new ATOM 0 HB3 GLU A 52 3.013 10.335 -5.494 1.00 0.00 H new ATOM 0 HG2 GLU A 52 2.591 10.753 -7.681 1.00 0.00 H new ATOM 0 HG3 GLU A 52 1.170 9.728 -7.639 1.00 0.00 H new ATOM 738 N TYR A 53 3.568 7.942 -6.252 1.00 0.00 N ATOM 739 CA TYR A 53 4.758 7.109 -6.278 1.00 0.00 C ATOM 740 C TYR A 53 5.815 7.629 -5.302 1.00 0.00 C ATOM 741 O TYR A 53 5.907 8.833 -5.065 1.00 0.00 O ATOM 742 CB TYR A 53 5.307 7.205 -7.703 1.00 0.00 C ATOM 743 CG TYR A 53 4.445 6.497 -8.750 1.00 0.00 C ATOM 744 CD1 TYR A 53 4.638 5.156 -9.012 1.00 0.00 C ATOM 745 CD2 TYR A 53 3.474 7.200 -9.434 1.00 0.00 C ATOM 746 CE1 TYR A 53 3.826 4.491 -9.998 1.00 0.00 C ATOM 747 CE2 TYR A 53 2.663 6.536 -10.421 1.00 0.00 C ATOM 748 CZ TYR A 53 2.879 5.213 -10.654 1.00 0.00 C ATOM 749 OH TYR A 53 2.113 4.585 -11.585 1.00 0.00 O ATOM 0 H TYR A 53 3.469 8.569 -7.050 1.00 0.00 H new ATOM 0 HA TYR A 53 4.516 6.086 -5.989 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.401 8.256 -7.975 1.00 0.00 H new ATOM 0 HB3 TYR A 53 6.310 6.779 -7.725 1.00 0.00 H new ATOM 0 HD1 TYR A 53 5.398 4.605 -8.478 1.00 0.00 H new ATOM 0 HD2 TYR A 53 3.322 8.249 -9.229 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.966 3.442 -10.212 1.00 0.00 H new ATOM 0 HE2 TYR A 53 1.901 7.075 -10.964 1.00 0.00 H new ATOM 0 HH TYR A 53 1.479 5.224 -11.972 1.00 0.00 H new ATOM 758 N VAL A 54 6.584 6.696 -4.760 1.00 0.00 N ATOM 759 CA VAL A 54 7.630 7.045 -3.814 1.00 0.00 C ATOM 760 C VAL A 54 8.963 7.163 -4.555 1.00 0.00 C ATOM 761 O VAL A 54 9.076 6.746 -5.707 1.00 0.00 O ATOM 762 CB VAL A 54 7.668 6.024 -2.676 1.00 0.00 C ATOM 763 CG1 VAL A 54 7.594 6.717 -1.314 1.00 0.00 C ATOM 764 CG2 VAL A 54 6.548 4.992 -2.827 1.00 0.00 C ATOM 0 H VAL A 54 6.503 5.699 -4.958 1.00 0.00 H new ATOM 0 HA VAL A 54 7.424 8.013 -3.358 1.00 0.00 H new ATOM 0 HB VAL A 54 8.620 5.496 -2.732 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.623 5.968 -0.523 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.441 7.394 -1.204 1.00 0.00 H new ATOM 0 HG13 VAL A 54 6.665 7.283 -1.244 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.598 4.278 -2.005 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.583 5.498 -2.810 1.00 0.00 H new ATOM 0 HG23 VAL A 54 6.665 4.464 -3.774 1.00 0.00 H new