USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 367 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 26 ASN : amide:sc= -0.58 K(o=-0.027,f=-2.6) USER MOD Set 1.2: A 36 SER OG : rot 53:sc= 0.552 USER MOD Set 2.1: A 17 TYR OH : rot 165:sc= 0 USER MOD Set 2.2: A 32 HIS : no HD1:sc= -3.49! C(o=-3.5!,f=-4.1!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -2.99 K(o=-3,f=-5.4!) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= -0.722 K(o=-0.72,f=0) USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0.337 K(o=0.34,f=-1.2) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ -170:sc= 1.19 (180deg=1.16) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.046) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 4 1.083 8.253 -3.498 1.00 5.35 N ATOM 39 CA VAL A 4 1.509 9.607 -3.830 1.00 45.52 C ATOM 40 C VAL A 4 0.332 10.575 -3.802 1.00 52.14 C ATOM 41 O VAL A 4 -0.821 10.171 -3.953 1.00 72.32 O ATOM 42 CB VAL A 4 2.172 9.662 -5.219 1.00 42.22 C ATOM 43 CG1 VAL A 4 3.560 9.041 -5.173 1.00 73.04 C ATOM 44 CG2 VAL A 4 1.302 8.966 -6.253 1.00 74.25 C ATOM 0 HA VAL A 4 2.238 9.904 -3.076 1.00 45.52 H new ATOM 0 HB VAL A 4 2.277 10.707 -5.511 1.00 42.22 H new ATOM 0 HG11 VAL A 4 4.013 9.089 -6.163 1.00 73.04 H new ATOM 0 HG12 VAL A 4 4.180 9.589 -4.463 1.00 73.04 H new ATOM 0 HG13 VAL A 4 3.483 8.000 -4.859 1.00 73.04 H new ATOM 0 HG21 VAL A 4 1.786 9.015 -7.228 1.00 74.25 H new ATOM 0 HG22 VAL A 4 1.163 7.923 -5.969 1.00 74.25 H new ATOM 0 HG23 VAL A 4 0.332 9.460 -6.305 1.00 74.25 H new ATOM 54 N ARG A 5 0.631 11.856 -3.609 1.00 24.13 N ATOM 55 CA ARG A 5 -0.403 12.883 -3.561 1.00 15.21 C ATOM 56 C ARG A 5 0.073 14.167 -4.235 1.00 32.42 C ATOM 57 O ARG A 5 1.274 14.426 -4.320 1.00 12.31 O ATOM 58 CB ARG A 5 -0.799 13.172 -2.112 1.00 13.41 C ATOM 59 CG ARG A 5 0.149 14.124 -1.401 1.00 5.20 C ATOM 60 CD ARG A 5 1.554 13.549 -1.311 1.00 11.11 C ATOM 61 NE ARG A 5 2.302 14.105 -0.187 1.00 23.40 N ATOM 62 CZ ARG A 5 2.011 13.855 1.086 1.00 63.22 C ATOM 63 NH1 ARG A 5 0.993 13.063 1.393 1.00 24.44 N1+ ATOM 64 NH2 ARG A 5 2.739 14.398 2.053 1.00 4.23 N ATOM 0 H ARG A 5 1.580 12.207 -3.483 1.00 24.13 H new ATOM 0 HA ARG A 5 -1.274 12.511 -4.101 1.00 15.21 H new ATOM 0 HB2 ARG A 5 -1.804 13.594 -2.096 1.00 13.41 H new ATOM 0 HB3 ARG A 5 -0.839 12.233 -1.561 1.00 13.41 H new ATOM 0 HG2 ARG A 5 0.178 15.075 -1.933 1.00 5.20 H new ATOM 0 HG3 ARG A 5 -0.225 14.330 -0.398 1.00 5.20 H new ATOM 0 HD2 ARG A 5 1.496 12.465 -1.207 1.00 11.11 H new ATOM 0 HD3 ARG A 5 2.089 13.752 -2.239 1.00 11.11 H new ATOM 0 HE ARG A 5 3.091 14.719 -0.390 1.00 23.40 H new ATOM 0 HH11 ARG A 5 0.431 12.644 0.652 1.00 24.44 H new ATOM 0 HH12 ARG A 5 0.772 12.873 2.370 1.00 24.44 H new ATOM 0 HH21 ARG A 5 3.523 15.008 1.820 1.00 4.23 H new ATOM 0 HH22 ARG A 5 2.515 14.206 3.029 1.00 4.23 H new ATOM 78 N ASP A 6 -0.875 14.964 -4.713 1.00 51.41 N ATOM 79 CA ASP A 6 -0.553 16.221 -5.380 1.00 61.20 C ATOM 80 C ASP A 6 -0.396 17.349 -4.365 1.00 34.20 C ATOM 81 O ASP A 6 -1.353 17.727 -3.689 1.00 22.31 O ATOM 82 CB ASP A 6 -1.640 16.579 -6.394 1.00 32.32 C ATOM 83 CG ASP A 6 -3.036 16.454 -5.816 1.00 23.13 C ATOM 84 OD1 ASP A 6 -3.541 17.455 -5.264 1.00 1.10 O ATOM 85 OD2 ASP A 6 -3.623 15.357 -5.914 1.00 15.25 O1- ATOM 0 H ASP A 6 -1.873 14.763 -4.652 1.00 51.41 H new ATOM 0 HA ASP A 6 0.394 16.093 -5.905 1.00 61.20 H new ATOM 0 HB2 ASP A 6 -1.485 17.600 -6.743 1.00 32.32 H new ATOM 0 HB3 ASP A 6 -1.550 15.928 -7.263 1.00 32.32 H new ATOM 90 N ALA A 7 0.817 17.883 -4.263 1.00 44.54 N ATOM 91 CA ALA A 7 1.098 18.968 -3.332 1.00 31.34 C ATOM 92 C ALA A 7 2.224 19.857 -3.849 1.00 23.34 C ATOM 93 O ALA A 7 2.961 19.476 -4.760 1.00 10.40 O ATOM 94 CB ALA A 7 1.452 18.409 -1.962 1.00 73.55 C ATOM 0 H ALA A 7 1.621 17.581 -4.814 1.00 44.54 H new ATOM 0 HA ALA A 7 0.200 19.579 -3.243 1.00 31.34 H new ATOM 0 HB1 ALA A 7 1.660 19.231 -1.276 1.00 73.55 H new ATOM 0 HB2 ALA A 7 0.616 17.821 -1.582 1.00 73.55 H new ATOM 0 HB3 ALA A 7 2.334 17.774 -2.045 1.00 73.55 H new ATOM 100 N TYR A 8 2.350 21.044 -3.265 1.00 72.00 N ATOM 101 CA TYR A 8 3.384 21.989 -3.670 1.00 3.53 C ATOM 102 C TYR A 8 4.741 21.589 -3.098 1.00 63.13 C ATOM 103 O TYR A 8 4.953 21.631 -1.886 1.00 53.40 O ATOM 104 CB TYR A 8 3.021 23.402 -3.210 1.00 74.04 C ATOM 105 CG TYR A 8 2.305 24.216 -4.264 1.00 22.03 C ATOM 106 CD1 TYR A 8 0.921 24.340 -4.253 1.00 12.54 C ATOM 107 CD2 TYR A 8 3.012 24.860 -5.272 1.00 10.45 C ATOM 108 CE1 TYR A 8 0.263 25.082 -5.213 1.00 43.24 C ATOM 109 CE2 TYR A 8 2.362 25.606 -6.236 1.00 31.13 C ATOM 110 CZ TYR A 8 0.987 25.713 -6.204 1.00 21.21 C ATOM 111 OH TYR A 8 0.336 26.454 -7.163 1.00 41.15 O ATOM 0 H TYR A 8 1.749 21.374 -2.510 1.00 72.00 H new ATOM 0 HA TYR A 8 3.449 21.974 -4.758 1.00 3.53 H new ATOM 0 HB2 TYR A 8 2.390 23.336 -2.323 1.00 74.04 H new ATOM 0 HB3 TYR A 8 3.931 23.924 -2.915 1.00 74.04 H new ATOM 0 HD1 TYR A 8 0.350 23.847 -3.480 1.00 12.54 H new ATOM 0 HD2 TYR A 8 4.088 24.776 -5.302 1.00 10.45 H new ATOM 0 HE1 TYR A 8 -0.813 25.168 -5.189 1.00 43.24 H new ATOM 0 HE2 TYR A 8 2.927 26.103 -7.011 1.00 31.13 H new ATOM 0 HH TYR A 8 0.992 26.832 -7.785 1.00 41.15 H new ATOM 121 N ILE A 9 5.657 21.203 -3.981 1.00 23.20 N ATOM 122 CA ILE A 9 6.993 20.797 -3.566 1.00 33.42 C ATOM 123 C ILE A 9 7.768 21.974 -2.982 1.00 11.44 C ATOM 124 O ILE A 9 7.561 23.122 -3.374 1.00 25.41 O ATOM 125 CB ILE A 9 7.792 20.204 -4.742 1.00 34.14 C ATOM 126 CG1 ILE A 9 9.047 19.496 -4.228 1.00 53.31 C ATOM 127 CG2 ILE A 9 8.162 21.295 -5.735 1.00 65.13 C ATOM 128 CD1 ILE A 9 9.872 18.856 -5.323 1.00 31.21 C ATOM 0 H ILE A 9 5.497 21.163 -4.988 1.00 23.20 H new ATOM 0 HA ILE A 9 6.867 20.031 -2.800 1.00 33.42 H new ATOM 0 HB ILE A 9 7.168 19.471 -5.254 1.00 34.14 H new ATOM 0 HG12 ILE A 9 9.666 20.215 -3.691 1.00 53.31 H new ATOM 0 HG13 ILE A 9 8.754 18.730 -3.510 1.00 53.31 H new ATOM 0 HG21 ILE A 9 8.726 20.860 -6.560 1.00 65.13 H new ATOM 0 HG22 ILE A 9 7.254 21.759 -6.121 1.00 65.13 H new ATOM 0 HG23 ILE A 9 8.771 22.049 -5.237 1.00 65.13 H new ATOM 0 HD11 ILE A 9 10.746 18.373 -4.885 1.00 31.21 H new ATOM 0 HD12 ILE A 9 9.270 18.112 -5.845 1.00 31.21 H new ATOM 0 HD13 ILE A 9 10.196 19.621 -6.029 1.00 31.21 H new ATOM 140 N ALA A 10 8.663 21.679 -2.044 1.00 23.32 N ATOM 141 CA ALA A 10 9.472 22.711 -1.409 1.00 32.12 C ATOM 142 C ALA A 10 10.861 22.185 -1.064 1.00 53.24 C ATOM 143 O ALA A 10 11.005 21.071 -0.564 1.00 73.00 O ATOM 144 CB ALA A 10 8.777 23.233 -0.160 1.00 34.32 C ATOM 0 H ALA A 10 8.845 20.733 -1.708 1.00 23.32 H new ATOM 0 HA ALA A 10 9.589 23.532 -2.116 1.00 32.12 H new ATOM 0 HB1 ALA A 10 9.393 24.003 0.304 1.00 34.32 H new ATOM 0 HB2 ALA A 10 7.810 23.656 -0.432 1.00 34.32 H new ATOM 0 HB3 ALA A 10 8.630 22.414 0.544 1.00 34.32 H new ATOM 150 N GLN A 11 11.880 22.995 -1.335 1.00 45.11 N ATOM 151 CA GLN A 11 13.258 22.610 -1.055 1.00 42.22 C ATOM 152 C GLN A 11 13.404 22.124 0.384 1.00 4.13 C ATOM 153 O GLN A 11 12.599 22.446 1.259 1.00 10.31 O ATOM 154 CB GLN A 11 14.201 23.788 -1.307 1.00 62.51 C ATOM 155 CG GLN A 11 13.684 25.108 -0.761 1.00 14.52 C ATOM 156 CD GLN A 11 14.711 26.220 -0.853 1.00 21.55 C ATOM 157 OE1 GLN A 11 15.405 26.522 0.118 1.00 41.05 O ATOM 158 NE2 GLN A 11 14.814 26.835 -2.025 1.00 51.20 N ATOM 0 H GLN A 11 11.777 23.922 -1.748 1.00 45.11 H new ATOM 0 HA GLN A 11 13.524 21.792 -1.725 1.00 42.22 H new ATOM 0 HB2 GLN A 11 15.169 23.571 -0.855 1.00 62.51 H new ATOM 0 HB3 GLN A 11 14.366 23.888 -2.380 1.00 62.51 H new ATOM 0 HG2 GLN A 11 12.789 25.399 -1.311 1.00 14.52 H new ATOM 0 HG3 GLN A 11 13.389 24.976 0.280 1.00 14.52 H new ATOM 0 HE21 GLN A 11 14.219 26.552 -2.803 1.00 51.20 H new ATOM 0 HE22 GLN A 11 15.489 27.590 -2.147 1.00 51.20 H new ATOM 167 N PRO A 12 14.456 21.331 0.637 1.00 25.12 N ATOM 168 CA PRO A 12 14.733 20.785 1.970 1.00 33.44 C ATOM 169 C PRO A 12 15.182 21.859 2.954 1.00 51.53 C ATOM 170 O PRO A 12 15.285 21.610 4.156 1.00 15.13 O ATOM 171 CB PRO A 12 15.865 19.787 1.715 1.00 64.03 C ATOM 172 CG PRO A 12 16.537 20.283 0.481 1.00 75.42 C ATOM 173 CD PRO A 12 15.456 20.908 -0.357 1.00 64.31 C ATOM 0 HA PRO A 12 13.846 20.339 2.421 1.00 33.44 H new ATOM 0 HB2 PRO A 12 16.558 19.751 2.556 1.00 64.03 H new ATOM 0 HB3 PRO A 12 15.479 18.777 1.577 1.00 64.03 H new ATOM 0 HG2 PRO A 12 17.312 21.010 0.724 1.00 75.42 H new ATOM 0 HG3 PRO A 12 17.022 19.467 -0.054 1.00 75.42 H new ATOM 0 HD2 PRO A 12 15.832 21.753 -0.933 1.00 64.31 H new ATOM 0 HD3 PRO A 12 15.038 20.197 -1.070 1.00 64.31 H new ATOM 181 N HIS A 13 15.444 23.056 2.439 1.00 20.30 N ATOM 182 CA HIS A 13 15.881 24.169 3.275 1.00 41.11 C ATOM 183 C HIS A 13 14.696 25.039 3.683 1.00 63.24 C ATOM 184 O HIS A 13 14.826 26.253 3.827 1.00 43.00 O ATOM 185 CB HIS A 13 16.918 25.015 2.534 1.00 74.54 C ATOM 186 CG HIS A 13 18.298 24.435 2.569 1.00 62.11 C ATOM 187 ND1 HIS A 13 19.259 24.835 3.474 1.00 54.22 N ATOM 188 CD2 HIS A 13 18.877 23.480 1.804 1.00 11.51 C ATOM 189 CE1 HIS A 13 20.370 24.151 3.264 1.00 12.20 C ATOM 190 NE2 HIS A 13 20.165 23.322 2.256 1.00 72.22 N ATOM 0 H HIS A 13 15.361 23.280 1.447 1.00 20.30 H new ATOM 0 HA HIS A 13 16.336 23.758 4.176 1.00 41.11 H new ATOM 0 HB2 HIS A 13 16.607 25.129 1.496 1.00 74.54 H new ATOM 0 HB3 HIS A 13 16.941 26.013 2.972 1.00 74.54 H new ATOM 0 HD2 HIS A 13 18.413 22.942 0.990 1.00 11.51 H new ATOM 0 HE1 HIS A 13 21.289 24.252 3.822 1.00 12.20 H new ATOM 0 HE2 HIS A 13 20.851 22.671 1.875 1.00 72.22 H new ATOM 198 N ASN A 14 13.541 24.408 3.869 1.00 44.24 N ATOM 199 CA ASN A 14 12.332 25.124 4.259 1.00 10.33 C ATOM 200 C ASN A 14 12.098 26.330 3.353 1.00 72.31 C ATOM 201 O ASN A 14 12.312 27.473 3.756 1.00 70.12 O ATOM 202 CB ASN A 14 12.432 25.580 5.716 1.00 64.32 C ATOM 203 CG ASN A 14 11.096 25.529 6.431 1.00 42.10 C ATOM 204 OD1 ASN A 14 11.003 25.057 7.564 1.00 31.52 O ATOM 205 ND2 ASN A 14 10.053 26.016 5.769 1.00 73.01 N ATOM 0 H ASN A 14 13.417 23.402 3.756 1.00 44.24 H new ATOM 0 HA ASN A 14 11.487 24.443 4.155 1.00 10.33 H new ATOM 0 HB2 ASN A 14 13.147 24.949 6.243 1.00 64.32 H new ATOM 0 HB3 ASN A 14 12.820 26.598 5.749 1.00 64.32 H new ATOM 0 HD21 ASN A 14 9.128 26.009 6.198 1.00 73.01 H new ATOM 0 HD22 ASN A 14 10.177 26.398 4.831 1.00 73.01 H new ATOM 212 N CYS A 15 11.656 26.065 2.128 1.00 23.22 N ATOM 213 CA CYS A 15 11.391 27.126 1.164 1.00 52.52 C ATOM 214 C CYS A 15 10.753 26.564 -0.103 1.00 64.23 C ATOM 215 O CYS A 15 10.744 25.352 -0.322 1.00 41.43 O ATOM 216 CB CYS A 15 12.688 27.859 0.813 1.00 4.23 C ATOM 217 SG CYS A 15 12.715 29.607 1.325 1.00 14.13 S ATOM 0 H CYS A 15 11.474 25.124 1.780 1.00 23.22 H new ATOM 0 HA CYS A 15 10.694 27.830 1.618 1.00 52.52 H new ATOM 0 HB2 CYS A 15 13.524 27.341 1.282 1.00 4.23 H new ATOM 0 HB3 CYS A 15 12.844 27.804 -0.264 1.00 4.23 H new ATOM 0 HG CYS A 15 13.851 30.141 0.988 1.00 14.13 H new ATOM 222 N VAL A 16 10.220 27.453 -0.935 1.00 5.22 N ATOM 223 CA VAL A 16 9.581 27.046 -2.180 1.00 34.21 C ATOM 224 C VAL A 16 10.592 26.976 -3.319 1.00 23.20 C ATOM 225 O VAL A 16 11.399 27.887 -3.504 1.00 3.23 O ATOM 226 CB VAL A 16 8.449 28.015 -2.572 1.00 4.24 C ATOM 227 CG1 VAL A 16 7.377 28.048 -1.494 1.00 44.15 C ATOM 228 CG2 VAL A 16 9.004 29.408 -2.827 1.00 65.42 C ATOM 0 H VAL A 16 10.218 28.459 -0.769 1.00 5.22 H new ATOM 0 HA VAL A 16 9.159 26.055 -2.011 1.00 34.21 H new ATOM 0 HB VAL A 16 7.992 27.657 -3.494 1.00 4.24 H new ATOM 0 HG11 VAL A 16 6.586 28.738 -1.788 1.00 44.15 H new ATOM 0 HG12 VAL A 16 6.959 27.050 -1.366 1.00 44.15 H new ATOM 0 HG13 VAL A 16 7.817 28.380 -0.554 1.00 44.15 H new ATOM 0 HG21 VAL A 16 8.190 30.079 -3.103 1.00 65.42 H new ATOM 0 HG22 VAL A 16 9.489 29.778 -1.923 1.00 65.42 H new ATOM 0 HG23 VAL A 16 9.731 29.367 -3.638 1.00 65.42 H new ATOM 238 N TYR A 17 10.541 25.889 -4.082 1.00 10.42 N ATOM 239 CA TYR A 17 11.454 25.698 -5.202 1.00 71.41 C ATOM 240 C TYR A 17 11.285 26.806 -6.237 1.00 4.35 C ATOM 241 O TYR A 17 10.330 26.808 -7.012 1.00 21.23 O ATOM 242 CB TYR A 17 11.216 24.335 -5.855 1.00 51.22 C ATOM 243 CG TYR A 17 12.166 23.261 -5.377 1.00 65.15 C ATOM 244 CD1 TYR A 17 13.498 23.257 -5.773 1.00 72.50 C ATOM 245 CD2 TYR A 17 11.732 22.250 -4.528 1.00 33.23 C ATOM 246 CE1 TYR A 17 14.369 22.276 -5.338 1.00 22.34 C ATOM 247 CE2 TYR A 17 12.596 21.266 -4.088 1.00 33.02 C ATOM 248 CZ TYR A 17 13.914 21.284 -4.497 1.00 74.11 C ATOM 249 OH TYR A 17 14.779 20.306 -4.061 1.00 13.03 O ATOM 0 H TYR A 17 9.877 25.127 -3.945 1.00 10.42 H new ATOM 0 HA TYR A 17 12.473 25.736 -4.817 1.00 71.41 H new ATOM 0 HB2 TYR A 17 10.192 24.019 -5.654 1.00 51.22 H new ATOM 0 HB3 TYR A 17 11.311 24.438 -6.936 1.00 51.22 H new ATOM 0 HD1 TYR A 17 13.859 24.033 -6.432 1.00 72.50 H new ATOM 0 HD2 TYR A 17 10.701 22.233 -4.207 1.00 33.23 H new ATOM 0 HE1 TYR A 17 15.401 22.287 -5.656 1.00 22.34 H new ATOM 0 HE2 TYR A 17 12.242 20.488 -3.428 1.00 33.02 H new ATOM 0 HH TYR A 17 14.380 19.831 -3.302 1.00 13.03 H new ATOM 259 N HIS A 18 12.223 27.750 -6.242 1.00 2.15 N ATOM 260 CA HIS A 18 12.180 28.864 -7.182 1.00 25.13 C ATOM 261 C HIS A 18 12.433 28.383 -8.608 1.00 34.34 C ATOM 262 O HIS A 18 13.551 28.006 -8.957 1.00 5.11 O ATOM 263 CB HIS A 18 13.214 29.923 -6.798 1.00 63.44 C ATOM 264 CG HIS A 18 13.373 31.004 -7.822 1.00 32.20 C ATOM 265 ND1 HIS A 18 12.383 31.920 -8.108 1.00 31.11 N ATOM 266 CD2 HIS A 18 14.416 31.314 -8.628 1.00 35.42 C ATOM 267 CE1 HIS A 18 12.810 32.747 -9.047 1.00 22.43 C ATOM 268 NE2 HIS A 18 14.040 32.400 -9.379 1.00 54.14 N ATOM 0 H HIS A 18 13.020 27.765 -5.606 1.00 2.15 H new ATOM 0 HA HIS A 18 11.184 29.306 -7.138 1.00 25.13 H new ATOM 0 HB2 HIS A 18 12.925 30.373 -5.848 1.00 63.44 H new ATOM 0 HB3 HIS A 18 14.177 29.438 -6.641 1.00 63.44 H new ATOM 0 HD2 HIS A 18 15.366 30.802 -8.672 1.00 35.42 H new ATOM 0 HE1 HIS A 18 12.248 33.567 -9.470 1.00 22.43 H new ATOM 0 HE2 HIS A 18 14.618 32.864 -10.080 1.00 54.14 H new ATOM 276 N CYS A 19 11.385 28.398 -9.426 1.00 2.52 N ATOM 277 CA CYS A 19 11.493 27.962 -10.813 1.00 24.10 C ATOM 278 C CYS A 19 11.451 29.156 -11.763 1.00 23.20 C ATOM 279 O CYS A 19 10.647 30.073 -11.591 1.00 71.55 O ATOM 280 CB CYS A 19 10.363 26.987 -11.151 1.00 20.25 C ATOM 281 SG CYS A 19 8.692 27.673 -10.912 1.00 31.33 S ATOM 0 H CYS A 19 10.452 28.707 -9.152 1.00 2.52 H new ATOM 0 HA CYS A 19 12.450 27.456 -10.936 1.00 24.10 H new ATOM 0 HB2 CYS A 19 10.469 26.670 -12.189 1.00 20.25 H new ATOM 0 HB3 CYS A 19 10.470 26.095 -10.533 1.00 20.25 H new ATOM 286 N PHE A 20 12.323 29.137 -12.765 1.00 1.22 N ATOM 287 CA PHE A 20 12.387 30.217 -13.743 1.00 62.03 C ATOM 288 C PHE A 20 11.307 30.051 -14.809 1.00 32.04 C ATOM 289 O PHE A 20 10.736 31.032 -15.285 1.00 51.42 O ATOM 290 CB PHE A 20 13.768 30.257 -14.402 1.00 3.44 C ATOM 291 CG PHE A 20 14.822 30.899 -13.545 1.00 32.03 C ATOM 292 CD1 PHE A 20 14.668 32.200 -13.092 1.00 33.41 C ATOM 293 CD2 PHE A 20 15.967 30.203 -13.195 1.00 62.53 C ATOM 294 CE1 PHE A 20 15.636 32.793 -12.303 1.00 64.35 C ATOM 295 CE2 PHE A 20 16.938 30.791 -12.406 1.00 62.42 C ATOM 296 CZ PHE A 20 16.772 32.089 -11.961 1.00 23.52 C ATOM 0 H PHE A 20 12.995 28.386 -12.921 1.00 1.22 H new ATOM 0 HA PHE A 20 12.215 31.157 -13.219 1.00 62.03 H new ATOM 0 HB2 PHE A 20 14.077 29.240 -14.643 1.00 3.44 H new ATOM 0 HB3 PHE A 20 13.697 30.800 -15.344 1.00 3.44 H new ATOM 0 HD1 PHE A 20 13.782 32.757 -13.358 1.00 33.41 H new ATOM 0 HD2 PHE A 20 16.103 29.189 -13.542 1.00 62.53 H new ATOM 0 HE1 PHE A 20 15.503 33.807 -11.955 1.00 64.35 H new ATOM 0 HE2 PHE A 20 17.825 30.237 -12.138 1.00 62.42 H new ATOM 0 HZ PHE A 20 17.530 32.551 -11.347 1.00 23.52 H new ATOM 306 N ARG A 21 11.036 28.805 -15.179 1.00 72.23 N ATOM 307 CA ARG A 21 10.027 28.509 -16.189 1.00 64.43 C ATOM 308 C ARG A 21 9.430 27.122 -15.971 1.00 41.34 C ATOM 309 O ARG A 21 9.987 26.303 -15.241 1.00 12.13 O ATOM 310 CB ARG A 21 10.636 28.601 -17.589 1.00 13.25 C ATOM 311 CG ARG A 21 11.600 27.469 -17.909 1.00 71.02 C ATOM 312 CD ARG A 21 12.370 27.740 -19.192 1.00 12.14 C ATOM 313 NE ARG A 21 13.075 29.018 -19.149 1.00 75.33 N ATOM 314 CZ ARG A 21 13.501 29.660 -20.232 1.00 53.01 C ATOM 315 NH1 ARG A 21 13.291 29.147 -21.436 1.00 53.34 N1+ ATOM 316 NH2 ARG A 21 14.135 30.819 -20.110 1.00 72.12 N ATOM 0 H ARG A 21 11.501 27.983 -14.794 1.00 72.23 H new ATOM 0 HA ARG A 21 9.229 29.246 -16.098 1.00 64.43 H new ATOM 0 HB2 ARG A 21 9.833 28.603 -18.326 1.00 13.25 H new ATOM 0 HB3 ARG A 21 11.160 29.552 -17.686 1.00 13.25 H new ATOM 0 HG2 ARG A 21 12.300 27.341 -17.083 1.00 71.02 H new ATOM 0 HG3 ARG A 21 11.047 26.535 -18.006 1.00 71.02 H new ATOM 0 HD2 ARG A 21 13.087 26.936 -19.361 1.00 12.14 H new ATOM 0 HD3 ARG A 21 11.681 27.735 -20.036 1.00 12.14 H new ATOM 0 HE ARG A 21 13.250 29.441 -18.238 1.00 75.33 H new ATOM 0 HH11 ARG A 21 12.801 28.257 -21.533 1.00 53.34 H new ATOM 0 HH12 ARG A 21 13.619 29.642 -22.265 1.00 53.34 H new ATOM 0 HH21 ARG A 21 14.296 31.218 -19.185 1.00 72.12 H new ATOM 0 HH22 ARG A 21 14.462 31.311 -20.941 1.00 72.12 H new ATOM 330 N ASP A 22 8.293 26.867 -16.610 1.00 32.34 N ATOM 331 CA ASP A 22 7.621 25.579 -16.487 1.00 53.30 C ATOM 332 C ASP A 22 8.563 24.436 -16.851 1.00 14.34 C ATOM 333 O ASP A 22 8.624 23.423 -16.154 1.00 45.40 O ATOM 334 CB ASP A 22 6.381 25.540 -17.384 1.00 24.22 C ATOM 335 CG ASP A 22 5.410 24.447 -16.981 1.00 74.52 C ATOM 336 OD1 ASP A 22 4.200 24.738 -16.881 1.00 72.24 O ATOM 337 OD2 ASP A 22 5.860 23.302 -16.766 1.00 53.43 O1- ATOM 0 H ASP A 22 7.818 27.535 -17.218 1.00 32.34 H new ATOM 0 HA ASP A 22 7.314 25.455 -15.448 1.00 53.30 H new ATOM 0 HB2 ASP A 22 5.875 26.505 -17.342 1.00 24.22 H new ATOM 0 HB3 ASP A 22 6.689 25.386 -18.418 1.00 24.22 H new ATOM 342 N SER A 23 9.296 24.606 -17.946 1.00 23.20 N ATOM 343 CA SER A 23 10.232 23.586 -18.405 1.00 72.40 C ATOM 344 C SER A 23 11.168 23.162 -17.278 1.00 44.53 C ATOM 345 O SER A 23 11.579 22.004 -17.199 1.00 32.24 O ATOM 346 CB SER A 23 11.046 24.109 -19.591 1.00 11.41 C ATOM 347 OG SER A 23 10.211 24.387 -20.700 1.00 23.33 O ATOM 0 H SER A 23 9.260 25.440 -18.532 1.00 23.20 H new ATOM 0 HA SER A 23 9.658 22.716 -18.723 1.00 72.40 H new ATOM 0 HB2 SER A 23 11.580 25.013 -19.299 1.00 11.41 H new ATOM 0 HB3 SER A 23 11.797 23.372 -19.874 1.00 11.41 H new ATOM 0 HG SER A 23 10.755 24.721 -21.443 1.00 23.33 H new ATOM 353 N TYR A 24 11.502 24.108 -16.407 1.00 12.22 N ATOM 354 CA TYR A 24 12.391 23.834 -15.284 1.00 20.13 C ATOM 355 C TYR A 24 11.715 22.929 -14.261 1.00 30.23 C ATOM 356 O TYR A 24 12.206 21.841 -13.955 1.00 61.42 O ATOM 357 CB TYR A 24 12.824 25.142 -14.618 1.00 13.24 C ATOM 358 CG TYR A 24 13.982 24.979 -13.660 1.00 23.53 C ATOM 359 CD1 TYR A 24 13.819 25.202 -12.298 1.00 4.30 C ATOM 360 CD2 TYR A 24 15.239 24.600 -14.116 1.00 64.34 C ATOM 361 CE1 TYR A 24 14.874 25.055 -11.419 1.00 2.04 C ATOM 362 CE2 TYR A 24 16.300 24.450 -13.243 1.00 2.14 C ATOM 363 CZ TYR A 24 16.112 24.679 -11.896 1.00 35.33 C ATOM 364 OH TYR A 24 17.165 24.530 -11.024 1.00 25.32 O ATOM 0 H TYR A 24 11.170 25.071 -16.457 1.00 12.22 H new ATOM 0 HA TYR A 24 13.272 23.321 -15.669 1.00 20.13 H new ATOM 0 HB2 TYR A 24 13.101 25.859 -15.391 1.00 13.24 H new ATOM 0 HB3 TYR A 24 11.975 25.565 -14.080 1.00 13.24 H new ATOM 0 HD1 TYR A 24 12.851 25.495 -11.920 1.00 4.30 H new ATOM 0 HD2 TYR A 24 15.389 24.420 -15.170 1.00 64.34 H new ATOM 0 HE1 TYR A 24 14.730 25.234 -10.364 1.00 2.04 H new ATOM 0 HE2 TYR A 24 17.271 24.155 -13.613 1.00 2.14 H new ATOM 0 HH TYR A 24 17.966 24.260 -11.521 1.00 25.32 H new ATOM 374 N CYS A 25 10.582 23.383 -13.735 1.00 2.20 N ATOM 375 CA CYS A 25 9.835 22.616 -12.746 1.00 1.24 C ATOM 376 C CYS A 25 9.431 21.255 -13.304 1.00 44.44 C ATOM 377 O CYS A 25 9.396 20.261 -12.580 1.00 64.14 O ATOM 378 CB CYS A 25 8.591 23.389 -12.305 1.00 55.10 C ATOM 379 SG CYS A 25 7.478 22.446 -11.214 1.00 3.34 S ATOM 0 H CYS A 25 10.161 24.280 -13.978 1.00 2.20 H new ATOM 0 HA CYS A 25 10.481 22.457 -11.883 1.00 1.24 H new ATOM 0 HB2 CYS A 25 8.904 24.297 -11.790 1.00 55.10 H new ATOM 0 HB3 CYS A 25 8.037 23.700 -13.190 1.00 55.10 H new ATOM 384 N ASN A 26 9.127 21.219 -14.597 1.00 22.11 N ATOM 385 CA ASN A 26 8.725 19.981 -15.254 1.00 51.12 C ATOM 386 C ASN A 26 9.777 18.894 -15.057 1.00 34.54 C ATOM 387 O ASN A 26 9.486 17.823 -14.525 1.00 70.34 O ATOM 388 CB ASN A 26 8.497 20.222 -16.748 1.00 71.33 C ATOM 389 CG ASN A 26 8.138 18.950 -17.491 1.00 10.33 C ATOM 390 OD1 ASN A 26 6.965 18.678 -17.747 1.00 1.52 O ATOM 391 ND2 ASN A 26 9.149 18.162 -17.838 1.00 31.15 N ATOM 0 H ASN A 26 9.151 22.033 -15.211 1.00 22.11 H new ATOM 0 HA ASN A 26 7.792 19.645 -14.801 1.00 51.12 H new ATOM 0 HB2 ASN A 26 7.699 20.953 -16.878 1.00 71.33 H new ATOM 0 HB3 ASN A 26 9.398 20.653 -17.185 1.00 71.33 H new ATOM 0 HD21 ASN A 26 8.969 17.291 -18.338 1.00 31.15 H new ATOM 0 HD22 ASN A 26 10.106 18.428 -17.605 1.00 31.15 H new ATOM 398 N ASP A 27 11.001 19.179 -15.490 1.00 73.45 N ATOM 399 CA ASP A 27 12.098 18.227 -15.359 1.00 23.42 C ATOM 400 C ASP A 27 12.545 18.108 -13.906 1.00 71.33 C ATOM 401 O ASP A 27 12.918 17.028 -13.446 1.00 41.22 O ATOM 402 CB ASP A 27 13.278 18.653 -16.236 1.00 52.13 C ATOM 403 CG ASP A 27 13.978 17.472 -16.879 1.00 4.11 C ATOM 404 OD1 ASP A 27 14.623 17.665 -17.930 1.00 74.13 O ATOM 405 OD2 ASP A 27 13.880 16.355 -16.329 1.00 31.31 O1- ATOM 0 H ASP A 27 11.258 20.061 -15.934 1.00 73.45 H new ATOM 0 HA ASP A 27 11.742 17.252 -15.691 1.00 23.42 H new ATOM 0 HB2 ASP A 27 12.923 19.329 -17.014 1.00 52.13 H new ATOM 0 HB3 ASP A 27 13.993 19.211 -15.632 1.00 52.13 H new ATOM 410 N LEU A 28 12.506 19.225 -13.188 1.00 23.52 N ATOM 411 CA LEU A 28 12.908 19.246 -11.785 1.00 55.10 C ATOM 412 C LEU A 28 12.085 18.255 -10.967 1.00 23.14 C ATOM 413 O LEU A 28 12.584 17.655 -10.014 1.00 42.44 O ATOM 414 CB LEU A 28 12.749 20.654 -11.211 1.00 32.10 C ATOM 415 CG LEU A 28 12.636 20.750 -9.688 1.00 52.54 C ATOM 416 CD1 LEU A 28 13.834 20.091 -9.022 1.00 54.24 C ATOM 417 CD2 LEU A 28 12.512 22.203 -9.253 1.00 72.21 C ATOM 0 H LEU A 28 12.201 20.127 -13.553 1.00 23.52 H new ATOM 0 HA LEU A 28 13.956 18.953 -11.728 1.00 55.10 H new ATOM 0 HB2 LEU A 28 13.602 21.253 -11.530 1.00 32.10 H new ATOM 0 HB3 LEU A 28 11.860 21.105 -11.650 1.00 32.10 H new ATOM 0 HG LEU A 28 11.736 20.221 -9.375 1.00 52.54 H new ATOM 0 HD11 LEU A 28 13.737 20.169 -7.939 1.00 54.24 H new ATOM 0 HD12 LEU A 28 13.877 19.040 -9.308 1.00 54.24 H new ATOM 0 HD13 LEU A 28 14.748 20.591 -9.341 1.00 54.24 H new ATOM 0 HD21 LEU A 28 12.433 22.252 -8.167 1.00 72.21 H new ATOM 0 HD22 LEU A 28 13.393 22.757 -9.578 1.00 72.21 H new ATOM 0 HD23 LEU A 28 11.621 22.643 -9.702 1.00 72.21 H new ATOM 429 N CYS A 29 10.823 18.086 -11.348 1.00 51.22 N ATOM 430 CA CYS A 29 9.931 17.167 -10.652 1.00 63.43 C ATOM 431 C CYS A 29 10.290 15.718 -10.966 1.00 20.21 C ATOM 432 O CYS A 29 10.213 14.846 -10.099 1.00 33.23 O ATOM 433 CB CYS A 29 8.477 17.440 -11.043 1.00 20.01 C ATOM 434 SG CYS A 29 7.665 18.724 -10.039 1.00 33.41 S ATOM 0 H CYS A 29 10.395 18.574 -12.135 1.00 51.22 H new ATOM 0 HA CYS A 29 10.048 17.328 -9.580 1.00 63.43 H new ATOM 0 HB2 CYS A 29 8.444 17.738 -12.091 1.00 20.01 H new ATOM 0 HB3 CYS A 29 7.909 16.514 -10.957 1.00 20.01 H new ATOM 439 N ILE A 30 10.684 15.468 -12.210 1.00 12.34 N ATOM 440 CA ILE A 30 11.056 14.125 -12.639 1.00 45.22 C ATOM 441 C ILE A 30 12.195 13.573 -11.787 1.00 64.52 C ATOM 442 O ILE A 30 12.150 12.427 -11.339 1.00 13.44 O ATOM 443 CB ILE A 30 11.482 14.104 -14.119 1.00 64.42 C ATOM 444 CG1 ILE A 30 10.369 14.676 -14.999 1.00 10.24 C ATOM 445 CG2 ILE A 30 11.829 12.687 -14.549 1.00 54.53 C ATOM 446 CD1 ILE A 30 10.804 14.945 -16.424 1.00 15.13 C ATOM 0 H ILE A 30 10.754 16.178 -12.939 1.00 12.34 H new ATOM 0 HA ILE A 30 10.173 13.498 -12.515 1.00 45.22 H new ATOM 0 HB ILE A 30 12.369 14.726 -14.237 1.00 64.42 H new ATOM 0 HG12 ILE A 30 9.530 13.980 -15.009 1.00 10.24 H new ATOM 0 HG13 ILE A 30 10.008 15.604 -14.556 1.00 10.24 H new ATOM 0 HG21 ILE A 30 12.128 12.688 -15.597 1.00 54.53 H new ATOM 0 HG22 ILE A 30 12.650 12.312 -13.938 1.00 54.53 H new ATOM 0 HG23 ILE A 30 10.958 12.044 -14.421 1.00 54.53 H new ATOM 0 HD11 ILE A 30 9.965 15.349 -16.990 1.00 15.13 H new ATOM 0 HD12 ILE A 30 11.623 15.665 -16.425 1.00 15.13 H new ATOM 0 HD13 ILE A 30 11.138 14.015 -16.884 1.00 15.13 H new ATOM 458 N LYS A 31 13.212 14.397 -11.564 1.00 23.12 N ATOM 459 CA LYS A 31 14.362 13.993 -10.763 1.00 75.12 C ATOM 460 C LYS A 31 13.923 13.515 -9.383 1.00 3.30 C ATOM 461 O LYS A 31 14.492 12.573 -8.831 1.00 63.15 O ATOM 462 CB LYS A 31 15.345 15.158 -10.622 1.00 61.44 C ATOM 463 CG LYS A 31 16.561 14.828 -9.773 1.00 15.25 C ATOM 464 CD LYS A 31 16.328 15.167 -8.310 1.00 20.24 C ATOM 465 CE LYS A 31 17.641 15.380 -7.572 1.00 64.52 C ATOM 466 NZ LYS A 31 17.425 15.651 -6.124 1.00 24.12 N1+ ATOM 0 H LYS A 31 13.264 15.349 -11.926 1.00 23.12 H new ATOM 0 HA LYS A 31 14.857 13.167 -11.274 1.00 75.12 H new ATOM 0 HB2 LYS A 31 15.677 15.464 -11.614 1.00 61.44 H new ATOM 0 HB3 LYS A 31 14.826 16.010 -10.183 1.00 61.44 H new ATOM 0 HG2 LYS A 31 16.796 13.768 -9.869 1.00 15.25 H new ATOM 0 HG3 LYS A 31 17.425 15.381 -10.142 1.00 15.25 H new ATOM 0 HD2 LYS A 31 15.718 16.067 -8.237 1.00 20.24 H new ATOM 0 HD3 LYS A 31 15.768 14.362 -7.834 1.00 20.24 H new ATOM 0 HE2 LYS A 31 18.269 14.497 -7.686 1.00 64.52 H new ATOM 0 HE3 LYS A 31 18.179 16.215 -8.021 1.00 64.52 H new ATOM 0 HZ1 LYS A 31 18.343 15.791 -5.656 1.00 24.12 H new ATOM 0 HZ2 LYS A 31 16.846 16.508 -6.014 1.00 24.12 H new ATOM 0 HZ3 LYS A 31 16.934 14.844 -5.689 1.00 24.12 H new ATOM 480 N HIS A 32 12.906 14.170 -8.830 1.00 44.41 N ATOM 481 CA HIS A 32 12.388 13.809 -7.515 1.00 31.42 C ATOM 482 C HIS A 32 11.580 12.517 -7.584 1.00 3.24 C ATOM 483 O HIS A 32 11.519 11.759 -6.618 1.00 61.32 O ATOM 484 CB HIS A 32 11.521 14.939 -6.959 1.00 45.40 C ATOM 485 CG HIS A 32 12.310 16.117 -6.474 1.00 73.41 C ATOM 486 ND1 HIS A 32 12.132 16.681 -5.229 1.00 51.01 N ATOM 487 CD2 HIS A 32 13.284 16.837 -7.076 1.00 34.41 C ATOM 488 CE1 HIS A 32 12.963 17.698 -5.086 1.00 32.10 C ATOM 489 NE2 HIS A 32 13.674 17.814 -6.194 1.00 13.13 N ATOM 0 H HIS A 32 12.425 14.953 -9.272 1.00 44.41 H new ATOM 0 HA HIS A 32 13.236 13.649 -6.849 1.00 31.42 H new ATOM 0 HB2 HIS A 32 10.829 15.270 -7.734 1.00 45.40 H new ATOM 0 HB3 HIS A 32 10.918 14.553 -6.137 1.00 45.40 H new ATOM 0 HD2 HIS A 32 13.681 16.674 -8.067 1.00 34.41 H new ATOM 0 HE1 HIS A 32 13.047 18.327 -4.212 1.00 32.10 H new ATOM 0 HE2 HIS A 32 14.395 18.515 -6.366 1.00 13.13 H new ATOM 497 N GLY A 33 10.960 12.273 -8.735 1.00 33.31 N ATOM 498 CA GLY A 33 10.163 11.073 -8.908 1.00 61.22 C ATOM 499 C GLY A 33 8.705 11.381 -9.186 1.00 53.41 C ATOM 500 O GLY A 33 7.818 10.620 -8.800 1.00 65.43 O ATOM 0 H GLY A 33 10.996 12.885 -9.550 1.00 33.31 H new ATOM 0 HA2 GLY A 33 10.570 10.485 -9.731 1.00 61.22 H new ATOM 0 HA3 GLY A 33 10.237 10.459 -8.010 1.00 61.22 H new ATOM 504 N ALA A 34 8.456 12.501 -9.856 1.00 30.25 N ATOM 505 CA ALA A 34 7.095 12.907 -10.186 1.00 10.41 C ATOM 506 C ALA A 34 6.837 12.799 -11.685 1.00 5.44 C ATOM 507 O ALA A 34 7.770 12.824 -12.487 1.00 62.42 O ATOM 508 CB ALA A 34 6.837 14.328 -9.706 1.00 71.43 C ATOM 0 H ALA A 34 9.179 13.143 -10.181 1.00 30.25 H new ATOM 0 HA ALA A 34 6.408 12.232 -9.676 1.00 10.41 H new ATOM 0 HB1 ALA A 34 5.817 14.618 -9.959 1.00 71.43 H new ATOM 0 HB2 ALA A 34 6.971 14.377 -8.625 1.00 71.43 H new ATOM 0 HB3 ALA A 34 7.538 15.008 -10.189 1.00 71.43 H new ATOM 514 N GLU A 35 5.566 12.678 -12.055 1.00 44.45 N ATOM 515 CA GLU A 35 5.187 12.565 -13.459 1.00 40.10 C ATOM 516 C GLU A 35 5.610 13.806 -14.239 1.00 65.31 C ATOM 517 O GLU A 35 6.215 13.706 -15.305 1.00 72.03 O ATOM 518 CB GLU A 35 3.677 12.356 -13.588 1.00 4.44 C ATOM 519 CG GLU A 35 3.280 11.485 -14.766 1.00 71.32 C ATOM 520 CD GLU A 35 3.955 10.127 -14.742 1.00 53.52 C ATOM 521 OE1 GLU A 35 3.944 9.440 -15.785 1.00 70.20 O ATOM 522 OE2 GLU A 35 4.494 9.752 -13.679 1.00 34.44 O1- ATOM 0 H GLU A 35 4.782 12.656 -11.403 1.00 44.45 H new ATOM 0 HA GLU A 35 5.702 11.701 -13.879 1.00 40.10 H new ATOM 0 HB2 GLU A 35 3.302 11.903 -12.670 1.00 4.44 H new ATOM 0 HB3 GLU A 35 3.192 13.327 -13.686 1.00 4.44 H new ATOM 0 HG2 GLU A 35 2.199 11.349 -14.764 1.00 71.32 H new ATOM 0 HG3 GLU A 35 3.535 11.997 -15.694 1.00 71.32 H new ATOM 529 N SER A 36 5.284 14.976 -13.698 1.00 34.42 N ATOM 530 CA SER A 36 5.625 16.238 -14.345 1.00 13.32 C ATOM 531 C SER A 36 5.628 17.382 -13.335 1.00 32.22 C ATOM 532 O SER A 36 5.462 17.166 -12.135 1.00 5.00 O ATOM 533 CB SER A 36 4.636 16.541 -15.472 1.00 42.31 C ATOM 534 OG SER A 36 5.105 17.599 -16.290 1.00 73.25 O ATOM 0 H SER A 36 4.785 15.076 -12.814 1.00 34.42 H new ATOM 0 HA SER A 36 6.626 16.144 -14.765 1.00 13.32 H new ATOM 0 HB2 SER A 36 4.485 15.648 -16.078 1.00 42.31 H new ATOM 0 HB3 SER A 36 3.667 16.806 -15.049 1.00 42.31 H new ATOM 0 HG SER A 36 6.012 17.395 -16.600 1.00 73.25 H new ATOM 540 N GLY A 37 5.820 18.600 -13.831 1.00 23.42 N ATOM 541 CA GLY A 37 5.842 19.761 -12.960 1.00 64.32 C ATOM 542 C GLY A 37 5.619 21.057 -13.715 1.00 62.21 C ATOM 543 O GLY A 37 6.146 21.242 -14.811 1.00 53.32 O ATOM 0 H GLY A 37 5.961 18.804 -14.820 1.00 23.42 H new ATOM 0 HA2 GLY A 37 5.073 19.652 -12.196 1.00 64.32 H new ATOM 0 HA3 GLY A 37 6.801 19.806 -12.443 1.00 64.32 H new ATOM 547 N GLU A 38 4.834 21.954 -13.127 1.00 4.13 N ATOM 548 CA GLU A 38 4.540 23.238 -13.753 1.00 53.53 C ATOM 549 C GLU A 38 4.678 24.377 -12.748 1.00 45.35 C ATOM 550 O GLU A 38 4.568 24.171 -11.539 1.00 50.04 O ATOM 551 CB GLU A 38 3.127 23.231 -14.342 1.00 5.33 C ATOM 552 CG GLU A 38 2.031 23.331 -13.296 1.00 62.52 C ATOM 553 CD GLU A 38 0.641 23.311 -13.903 1.00 44.45 C ATOM 554 OE1 GLU A 38 0.239 24.332 -14.499 1.00 32.51 O ATOM 555 OE2 GLU A 38 -0.043 22.274 -13.783 1.00 42.11 O1- ATOM 0 H GLU A 38 4.391 21.816 -12.219 1.00 4.13 H new ATOM 0 HA GLU A 38 5.260 23.396 -14.556 1.00 53.53 H new ATOM 0 HB2 GLU A 38 3.029 24.063 -15.039 1.00 5.33 H new ATOM 0 HB3 GLU A 38 2.987 22.315 -14.917 1.00 5.33 H new ATOM 0 HG2 GLU A 38 2.128 22.504 -12.593 1.00 62.52 H new ATOM 0 HG3 GLU A 38 2.161 24.251 -12.726 1.00 62.52 H new ATOM 562 N CYS A 39 4.918 25.581 -13.257 1.00 32.53 N ATOM 563 CA CYS A 39 5.073 26.754 -12.406 1.00 61.25 C ATOM 564 C CYS A 39 3.716 27.366 -12.069 1.00 34.24 C ATOM 565 O CYS A 39 2.777 27.296 -12.864 1.00 51.12 O ATOM 566 CB CYS A 39 5.957 27.797 -13.093 1.00 4.32 C ATOM 567 SG CYS A 39 7.719 27.692 -12.643 1.00 13.33 S ATOM 0 H CYS A 39 5.009 25.769 -14.255 1.00 32.53 H new ATOM 0 HA CYS A 39 5.550 26.437 -11.479 1.00 61.25 H new ATOM 0 HB2 CYS A 39 5.862 27.684 -14.173 1.00 4.32 H new ATOM 0 HB3 CYS A 39 5.588 28.792 -12.843 1.00 4.32 H new ATOM 695 N ALA A 48 6.444 29.418 -7.815 1.00 25.22 N ATOM 696 CA ALA A 48 6.771 28.150 -7.178 1.00 20.31 C ATOM 697 C ALA A 48 6.655 26.993 -8.164 1.00 62.03 C ATOM 698 O ALA A 48 6.039 27.125 -9.222 1.00 5.43 O ATOM 699 CB ALA A 48 5.867 27.915 -5.977 1.00 11.11 C ATOM 0 HA ALA A 48 7.805 28.199 -6.837 1.00 20.31 H new ATOM 0 HB1 ALA A 48 6.122 26.964 -5.510 1.00 11.11 H new ATOM 0 HB2 ALA A 48 6.003 28.721 -5.256 1.00 11.11 H new ATOM 0 HB3 ALA A 48 4.827 27.892 -6.303 1.00 11.11 H new ATOM 705 N CYS A 49 7.251 25.859 -7.812 1.00 64.13 N ATOM 706 CA CYS A 49 7.216 24.678 -8.667 1.00 15.45 C ATOM 707 C CYS A 49 6.193 23.668 -8.157 1.00 75.41 C ATOM 708 O CYS A 49 6.284 23.195 -7.024 1.00 63.42 O ATOM 709 CB CYS A 49 8.600 24.029 -8.733 1.00 71.42 C ATOM 710 SG CYS A 49 8.625 22.414 -9.575 1.00 55.34 S ATOM 0 H CYS A 49 7.765 25.733 -6.940 1.00 64.13 H new ATOM 0 HA CYS A 49 6.922 24.993 -9.668 1.00 15.45 H new ATOM 0 HB2 CYS A 49 9.282 24.705 -9.248 1.00 71.42 H new ATOM 0 HB3 CYS A 49 8.979 23.904 -7.719 1.00 71.42 H new ATOM 715 N TRP A 50 5.220 23.343 -9.001 1.00 1.42 N ATOM 716 CA TRP A 50 4.179 22.389 -8.637 1.00 74.15 C ATOM 717 C TRP A 50 4.533 20.987 -9.120 1.00 11.11 C ATOM 718 O TRP A 50 5.045 20.811 -10.225 1.00 1.23 O ATOM 719 CB TRP A 50 2.834 22.820 -9.224 1.00 4.25 C ATOM 720 CG TRP A 50 1.799 21.737 -9.196 1.00 22.14 C ATOM 721 CD1 TRP A 50 1.608 20.762 -10.132 1.00 34.40 C ATOM 722 CD2 TRP A 50 0.812 21.522 -8.181 1.00 63.14 C ATOM 723 NE1 TRP A 50 0.561 19.953 -9.761 1.00 15.21 N ATOM 724 CE2 TRP A 50 0.056 20.397 -8.567 1.00 15.42 C ATOM 725 CE3 TRP A 50 0.494 22.168 -6.984 1.00 10.00 C ATOM 726 CZ2 TRP A 50 -0.996 19.909 -7.799 1.00 13.34 C ATOM 727 CZ3 TRP A 50 -0.551 21.682 -6.222 1.00 40.24 C ATOM 728 CH2 TRP A 50 -1.285 20.561 -6.631 1.00 20.44 C ATOM 0 H TRP A 50 5.130 23.726 -9.942 1.00 1.42 H new ATOM 0 HA TRP A 50 4.103 22.370 -7.550 1.00 74.15 H new ATOM 0 HB2 TRP A 50 2.463 23.682 -8.669 1.00 4.25 H new ATOM 0 HB3 TRP A 50 2.982 23.144 -10.254 1.00 4.25 H new ATOM 0 HD1 TRP A 50 2.194 20.644 -11.032 1.00 34.40 H new ATOM 0 HE1 TRP A 50 0.216 19.152 -10.289 1.00 15.21 H new ATOM 0 HE3 TRP A 50 1.055 23.032 -6.660 1.00 10.00 H new ATOM 0 HZ2 TRP A 50 -1.565 19.046 -8.113 1.00 13.34 H new ATOM 0 HZ3 TRP A 50 -0.806 22.175 -5.295 1.00 40.24 H new ATOM 0 HH2 TRP A 50 -2.095 20.204 -6.012 1.00 20.44 H new ATOM 739 N CYS A 51 4.255 19.990 -8.285 1.00 52.11 N ATOM 740 CA CYS A 51 4.545 18.603 -8.627 1.00 24.11 C ATOM 741 C CYS A 51 3.286 17.745 -8.530 1.00 3.13 C ATOM 742 O CYS A 51 2.493 17.890 -7.599 1.00 42.43 O ATOM 743 CB CYS A 51 5.628 18.043 -7.703 1.00 64.12 C ATOM 744 SG CYS A 51 7.311 18.621 -8.095 1.00 12.42 S ATOM 0 H CYS A 51 3.829 20.118 -7.367 1.00 52.11 H new ATOM 0 HA CYS A 51 4.905 18.576 -9.656 1.00 24.11 H new ATOM 0 HB2 CYS A 51 5.391 18.318 -6.675 1.00 64.12 H new ATOM 0 HB3 CYS A 51 5.608 16.954 -7.755 1.00 64.12 H new ATOM 749 N VAL A 52 3.109 16.853 -9.499 1.00 54.44 N ATOM 750 CA VAL A 52 1.949 15.971 -9.524 1.00 1.41 C ATOM 751 C VAL A 52 2.290 14.598 -8.956 1.00 35.23 C ATOM 752 O VAL A 52 3.414 14.116 -9.100 1.00 32.43 O ATOM 753 CB VAL A 52 1.402 15.802 -10.954 1.00 54.13 C ATOM 754 CG1 VAL A 52 2.491 15.293 -11.885 1.00 63.20 C ATOM 755 CG2 VAL A 52 0.203 14.865 -10.958 1.00 52.22 C ATOM 0 H VAL A 52 3.755 16.722 -10.278 1.00 54.44 H new ATOM 0 HA VAL A 52 1.184 16.438 -8.904 1.00 1.41 H new ATOM 0 HB VAL A 52 1.074 16.776 -11.317 1.00 54.13 H new ATOM 0 HG11 VAL A 52 2.086 15.180 -12.891 1.00 63.20 H new ATOM 0 HG12 VAL A 52 3.316 16.005 -11.904 1.00 63.20 H new ATOM 0 HG13 VAL A 52 2.853 14.328 -11.529 1.00 63.20 H new ATOM 0 HG21 VAL A 52 -0.171 14.757 -11.976 1.00 52.22 H new ATOM 0 HG22 VAL A 52 0.503 13.889 -10.576 1.00 52.22 H new ATOM 0 HG23 VAL A 52 -0.583 15.277 -10.325 1.00 52.22 H new ATOM 765 N LYS A 53 1.311 13.970 -8.311 1.00 51.52 N ATOM 766 CA LYS A 53 1.505 12.650 -7.723 1.00 13.22 C ATOM 767 C LYS A 53 2.885 12.538 -7.082 1.00 64.34 C ATOM 768 O LYS A 53 3.567 11.521 -7.222 1.00 33.52 O ATOM 769 CB LYS A 53 1.338 11.564 -8.788 1.00 33.14 C ATOM 770 CG LYS A 53 2.389 11.619 -9.883 1.00 4.22 C ATOM 771 CD LYS A 53 2.533 10.278 -10.584 1.00 55.13 C ATOM 772 CE LYS A 53 3.876 9.633 -10.283 1.00 4.23 C ATOM 773 NZ LYS A 53 4.164 8.496 -11.200 1.00 64.11 N1+ ATOM 0 H LYS A 53 0.375 14.355 -8.183 1.00 51.52 H new ATOM 0 HA LYS A 53 0.750 12.511 -6.949 1.00 13.22 H new ATOM 0 HB2 LYS A 53 1.377 10.586 -8.307 1.00 33.14 H new ATOM 0 HB3 LYS A 53 0.350 11.658 -9.239 1.00 33.14 H new ATOM 0 HG2 LYS A 53 2.118 12.384 -10.611 1.00 4.22 H new ATOM 0 HG3 LYS A 53 3.348 11.912 -9.455 1.00 4.22 H new ATOM 0 HD2 LYS A 53 1.730 9.613 -10.267 1.00 55.13 H new ATOM 0 HD3 LYS A 53 2.427 10.416 -11.660 1.00 55.13 H new ATOM 0 HE2 LYS A 53 4.665 10.380 -10.372 1.00 4.23 H new ATOM 0 HE3 LYS A 53 3.886 9.279 -9.252 1.00 4.23 H new ATOM 0 HZ1 LYS A 53 5.000 7.979 -10.860 1.00 64.11 H new ATOM 0 HZ2 LYS A 53 3.346 7.854 -11.225 1.00 64.11 H new ATOM 0 HZ3 LYS A 53 4.348 8.860 -12.157 1.00 64.11 H new ATOM 787 N LEU A 54 3.291 13.587 -6.375 1.00 73.42 N ATOM 788 CA LEU A 54 4.590 13.607 -5.710 1.00 32.35 C ATOM 789 C LEU A 54 4.610 12.640 -4.530 1.00 41.42 C ATOM 790 O LEU A 54 3.696 12.607 -3.707 1.00 13.33 O ATOM 791 CB LEU A 54 4.919 15.022 -5.232 1.00 4.33 C ATOM 792 CG LEU A 54 6.404 15.369 -5.137 1.00 13.31 C ATOM 793 CD1 LEU A 54 7.074 15.221 -6.495 1.00 41.40 C ATOM 794 CD2 LEU A 54 6.589 16.781 -4.601 1.00 71.44 C ATOM 0 H LEU A 54 2.739 14.435 -6.247 1.00 73.42 H new ATOM 0 HA LEU A 54 5.345 13.290 -6.429 1.00 32.35 H new ATOM 0 HB2 LEU A 54 4.443 15.732 -5.908 1.00 4.33 H new ATOM 0 HB3 LEU A 54 4.469 15.166 -4.250 1.00 4.33 H new ATOM 0 HG LEU A 54 6.876 14.674 -4.443 1.00 13.31 H new ATOM 0 HD11 LEU A 54 8.131 15.472 -6.408 1.00 41.40 H new ATOM 0 HD12 LEU A 54 6.973 14.192 -6.841 1.00 41.40 H new ATOM 0 HD13 LEU A 54 6.599 15.892 -7.210 1.00 41.40 H new ATOM 0 HD21 LEU A 54 7.653 17.011 -4.540 1.00 71.44 H new ATOM 0 HD22 LEU A 54 6.102 17.491 -5.270 1.00 71.44 H new ATOM 0 HD23 LEU A 54 6.145 16.855 -3.608 1.00 71.44 H new ATOM 806 N PRO A 55 5.679 11.835 -4.443 1.00 2.22 N ATOM 807 CA PRO A 55 5.848 10.854 -3.367 1.00 52.23 C ATOM 808 C PRO A 55 6.113 11.515 -2.018 1.00 61.32 C ATOM 809 O PRO A 55 6.798 12.535 -1.939 1.00 73.55 O ATOM 810 CB PRO A 55 7.065 10.042 -3.813 1.00 12.32 C ATOM 811 CG PRO A 55 7.831 10.962 -4.699 1.00 4.22 C ATOM 812 CD PRO A 55 6.807 11.819 -5.391 1.00 52.32 C ATOM 0 HA PRO A 55 4.951 10.253 -3.219 1.00 52.23 H new ATOM 0 HB2 PRO A 55 7.664 9.725 -2.959 1.00 12.32 H new ATOM 0 HB3 PRO A 55 6.765 9.139 -4.345 1.00 12.32 H new ATOM 0 HG2 PRO A 55 8.525 11.573 -4.121 1.00 4.22 H new ATOM 0 HG3 PRO A 55 8.425 10.403 -5.422 1.00 4.22 H new ATOM 0 HD2 PRO A 55 7.186 12.823 -5.582 1.00 52.32 H new ATOM 0 HD3 PRO A 55 6.517 11.400 -6.354 1.00 52.32 H new ATOM 820 N LYS A 56 5.568 10.928 -0.959 1.00 71.02 N ATOM 821 CA LYS A 56 5.748 11.458 0.388 1.00 11.21 C ATOM 822 C LYS A 56 7.228 11.572 0.735 1.00 14.11 C ATOM 823 O LYS A 56 7.631 12.455 1.491 1.00 22.21 O ATOM 824 CB LYS A 56 5.041 10.562 1.409 1.00 30.52 C ATOM 825 CG LYS A 56 3.653 11.048 1.787 1.00 75.11 C ATOM 826 CD LYS A 56 3.089 10.266 2.961 1.00 40.13 C ATOM 827 CE LYS A 56 1.648 10.657 3.250 1.00 75.31 C ATOM 828 NZ LYS A 56 1.004 9.725 4.218 1.00 44.22 N1+ ATOM 0 H LYS A 56 4.997 10.084 -1.007 1.00 71.02 H new ATOM 0 HA LYS A 56 5.308 12.455 0.421 1.00 11.21 H new ATOM 0 HB2 LYS A 56 4.966 9.553 1.004 1.00 30.52 H new ATOM 0 HB3 LYS A 56 5.652 10.499 2.309 1.00 30.52 H new ATOM 0 HG2 LYS A 56 3.694 12.107 2.040 1.00 75.11 H new ATOM 0 HG3 LYS A 56 2.987 10.951 0.930 1.00 75.11 H new ATOM 0 HD2 LYS A 56 3.142 9.198 2.747 1.00 40.13 H new ATOM 0 HD3 LYS A 56 3.700 10.445 3.846 1.00 40.13 H new ATOM 0 HE2 LYS A 56 1.620 11.671 3.648 1.00 75.31 H new ATOM 0 HE3 LYS A 56 1.080 10.664 2.320 1.00 75.31 H new ATOM 0 HZ1 LYS A 56 0.023 10.025 4.389 1.00 44.22 H new ATOM 0 HZ2 LYS A 56 1.008 8.761 3.827 1.00 44.22 H new ATOM 0 HZ3 LYS A 56 1.531 9.737 5.115 1.00 44.22 H new ATOM 842 N SER A 57 8.034 10.674 0.176 1.00 2.13 N ATOM 843 CA SER A 57 9.470 10.673 0.428 1.00 33.33 C ATOM 844 C SER A 57 10.067 12.053 0.169 1.00 62.13 C ATOM 845 O SER A 57 10.986 12.484 0.865 1.00 23.33 O ATOM 846 CB SER A 57 10.163 9.632 -0.452 1.00 1.10 C ATOM 847 OG SER A 57 11.505 9.430 -0.043 1.00 53.21 O ATOM 0 H SER A 57 7.716 9.938 -0.454 1.00 2.13 H new ATOM 0 HA SER A 57 9.630 10.417 1.475 1.00 33.33 H new ATOM 0 HB2 SER A 57 9.619 8.689 -0.402 1.00 1.10 H new ATOM 0 HB3 SER A 57 10.142 9.958 -1.492 1.00 1.10 H new ATOM 0 HG SER A 57 11.925 8.759 -0.620 1.00 53.21 H new ATOM 853 N GLU A 58 9.537 12.742 -0.838 1.00 1.11 N ATOM 854 CA GLU A 58 10.019 14.072 -1.189 1.00 12.11 C ATOM 855 C GLU A 58 9.459 15.123 -0.234 1.00 61.31 C ATOM 856 O GLU A 58 8.400 14.950 0.369 1.00 74.24 O ATOM 857 CB GLU A 58 9.630 14.416 -2.628 1.00 23.11 C ATOM 858 CG GLU A 58 10.298 13.531 -3.667 1.00 44.10 C ATOM 859 CD GLU A 58 11.793 13.761 -3.756 1.00 73.22 C ATOM 860 OE1 GLU A 58 12.313 14.594 -2.984 1.00 52.22 O ATOM 861 OE2 GLU A 58 12.445 13.108 -4.597 1.00 73.13 O1- ATOM 0 H GLU A 58 8.775 12.401 -1.424 1.00 1.11 H new ATOM 0 HA GLU A 58 11.106 14.071 -1.104 1.00 12.11 H new ATOM 0 HB2 GLU A 58 8.548 14.332 -2.733 1.00 23.11 H new ATOM 0 HB3 GLU A 58 9.890 15.456 -2.827 1.00 23.11 H new ATOM 0 HG2 GLU A 58 10.109 12.485 -3.423 1.00 44.10 H new ATOM 0 HG3 GLU A 58 9.847 13.718 -4.642 1.00 44.10 H new ATOM 868 N PRO A 59 10.188 16.240 -0.092 1.00 2.13 N ATOM 869 CA PRO A 59 9.784 17.342 0.787 1.00 51.42 C ATOM 870 C PRO A 59 8.563 18.088 0.259 1.00 2.41 C ATOM 871 O PRO A 59 8.222 17.983 -0.919 1.00 14.50 O ATOM 872 CB PRO A 59 11.009 18.259 0.792 1.00 51.43 C ATOM 873 CG PRO A 59 11.703 17.972 -0.495 1.00 64.20 C ATOM 874 CD PRO A 59 11.461 16.515 -0.780 1.00 62.41 C ATOM 0 HA PRO A 59 9.495 16.988 1.777 1.00 51.42 H new ATOM 0 HB2 PRO A 59 10.718 19.307 0.860 1.00 51.43 H new ATOM 0 HB3 PRO A 59 11.655 18.052 1.645 1.00 51.43 H new ATOM 0 HG2 PRO A 59 11.311 18.597 -1.297 1.00 64.20 H new ATOM 0 HG3 PRO A 59 12.770 18.183 -0.419 1.00 64.20 H new ATOM 0 HD2 PRO A 59 11.389 16.321 -1.850 1.00 62.41 H new ATOM 0 HD3 PRO A 59 12.268 15.891 -0.396 1.00 62.41 H new ATOM 882 N ILE A 60 7.909 18.839 1.139 1.00 53.33 N ATOM 883 CA ILE A 60 6.728 19.604 0.760 1.00 20.21 C ATOM 884 C ILE A 60 6.607 20.877 1.590 1.00 2.51 C ATOM 885 O ILE A 60 7.100 20.947 2.716 1.00 30.11 O ATOM 886 CB ILE A 60 5.442 18.771 0.927 1.00 31.53 C ATOM 887 CG1 ILE A 60 5.387 18.153 2.325 1.00 23.34 C ATOM 888 CG2 ILE A 60 5.369 17.690 -0.141 1.00 52.22 C ATOM 889 CD1 ILE A 60 4.115 17.380 2.594 1.00 71.21 C ATOM 0 H ILE A 60 8.177 18.934 2.119 1.00 53.33 H new ATOM 0 HA ILE A 60 6.847 19.869 -0.291 1.00 20.21 H new ATOM 0 HB ILE A 60 4.581 19.429 0.808 1.00 31.53 H new ATOM 0 HG12 ILE A 60 6.241 17.488 2.453 1.00 23.34 H new ATOM 0 HG13 ILE A 60 5.485 18.945 3.068 1.00 23.34 H new ATOM 0 HG21 ILE A 60 4.455 17.110 -0.010 1.00 52.22 H new ATOM 0 HG22 ILE A 60 5.366 18.153 -1.128 1.00 52.22 H new ATOM 0 HG23 ILE A 60 6.233 17.031 -0.052 1.00 52.22 H new ATOM 0 HD11 ILE A 60 4.145 16.970 3.603 1.00 71.21 H new ATOM 0 HD12 ILE A 60 3.257 18.046 2.498 1.00 71.21 H new ATOM 0 HD13 ILE A 60 4.025 16.566 1.874 1.00 71.21 H new ATOM 901 N LYS A 61 5.946 21.883 1.027 1.00 32.50 N ATOM 902 CA LYS A 61 5.756 23.154 1.715 1.00 54.02 C ATOM 903 C LYS A 61 5.047 22.950 3.050 1.00 22.45 C ATOM 904 O LYS A 61 3.992 22.319 3.113 1.00 4.10 O ATOM 905 CB LYS A 61 4.951 24.117 0.839 1.00 71.21 C ATOM 906 CG LYS A 61 4.648 25.444 1.513 1.00 71.34 C ATOM 907 CD LYS A 61 5.921 26.180 1.896 1.00 5.13 C ATOM 908 CE LYS A 61 5.618 27.539 2.506 1.00 15.45 C ATOM 909 NZ LYS A 61 5.124 28.507 1.488 1.00 73.54 N1+ ATOM 0 H LYS A 61 5.533 21.842 0.095 1.00 32.50 H new ATOM 0 HA LYS A 61 6.739 23.584 1.908 1.00 54.02 H new ATOM 0 HB2 LYS A 61 5.503 24.305 -0.082 1.00 71.21 H new ATOM 0 HB3 LYS A 61 4.013 23.640 0.557 1.00 71.21 H new ATOM 0 HG2 LYS A 61 4.055 26.066 0.843 1.00 71.34 H new ATOM 0 HG3 LYS A 61 4.045 25.271 2.404 1.00 71.34 H new ATOM 0 HD2 LYS A 61 6.489 25.580 2.607 1.00 5.13 H new ATOM 0 HD3 LYS A 61 6.548 26.308 1.014 1.00 5.13 H new ATOM 0 HE2 LYS A 61 4.871 27.426 3.292 1.00 15.45 H new ATOM 0 HE3 LYS A 61 6.518 27.935 2.976 1.00 15.45 H new ATOM 0 HZ1 LYS A 61 5.026 29.447 1.922 1.00 73.54 H new ATOM 0 HZ2 LYS A 61 5.801 28.558 0.700 1.00 73.54 H new ATOM 0 HZ3 LYS A 61 4.200 28.193 1.130 1.00 73.54 H new