USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 262 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 33 THR OG1 : rot 180:sc= 0.0288 USER MOD Set 1.2: A 34 LYS NZ :NH3+ -110:sc= 0.0278 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0.253 X(o=0.25,f=0) USER MOD Single : A 10 ASN : amide:sc= 0.214 K(o=0.21,f=-5!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -131:sc= 0.675 (180deg=-0.252) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 150:sc= 1.25 (180deg=1.04) USER MOD Single : A 26 LYS NZ :NH3+ 161:sc= 1.11 (180deg=0.838) USER MOD Single : A 31 HIS : no HD1:sc= -0.227 X(o=-0.23,f=-0.23) USER MOD Single : A 36 LYS NZ :NH3+ 178:sc= 0.426 (180deg=0.424) USER MOD ----------------------------------------------------------------- ATOM 49 N GLN A 4 21.486 21.102 35.894 1.00 0.00 N ATOM 50 CA GLN A 4 20.667 21.413 34.706 1.00 0.00 C ATOM 51 C GLN A 4 21.539 21.863 33.517 1.00 0.00 C ATOM 52 O GLN A 4 21.061 22.487 32.571 1.00 0.00 O ATOM 53 CB GLN A 4 19.527 22.398 35.020 1.00 0.00 C ATOM 54 CG GLN A 4 19.968 23.841 35.313 1.00 0.00 C ATOM 55 CD GLN A 4 18.800 24.815 35.275 1.00 0.00 C ATOM 56 OE1 GLN A 4 18.376 25.355 36.285 1.00 0.00 O ATOM 57 NE2 GLN A 4 18.223 25.080 34.124 1.00 0.00 N ATOM 0 HA GLN A 4 20.179 20.487 34.401 1.00 0.00 H new ATOM 0 HB2 GLN A 4 18.837 22.411 34.176 1.00 0.00 H new ATOM 0 HB3 GLN A 4 18.972 22.023 35.880 1.00 0.00 H new ATOM 0 HG2 GLN A 4 20.442 23.883 36.293 1.00 0.00 H new ATOM 0 HG3 GLN A 4 20.718 24.146 34.583 1.00 0.00 H new ATOM 0 HE21 GLN A 4 18.563 24.639 33.270 1.00 0.00 H new ATOM 0 HE22 GLN A 4 17.435 25.727 34.085 1.00 0.00 H new ATOM 66 N PHE A 5 22.845 21.588 33.593 1.00 0.00 N ATOM 67 CA PHE A 5 23.889 22.048 32.669 1.00 0.00 C ATOM 68 C PHE A 5 23.898 23.565 32.390 1.00 0.00 C ATOM 69 O PHE A 5 24.483 24.007 31.405 1.00 0.00 O ATOM 70 CB PHE A 5 23.841 21.229 31.379 1.00 0.00 C ATOM 71 CG PHE A 5 23.754 19.728 31.574 1.00 0.00 C ATOM 72 CD1 PHE A 5 22.499 19.093 31.639 1.00 0.00 C ATOM 73 CD2 PHE A 5 24.931 18.965 31.692 1.00 0.00 C ATOM 74 CE1 PHE A 5 22.418 17.699 31.804 1.00 0.00 C ATOM 75 CE2 PHE A 5 24.850 17.572 31.856 1.00 0.00 C ATOM 76 CZ PHE A 5 23.595 16.939 31.903 1.00 0.00 C ATOM 0 H PHE A 5 23.224 21.007 34.341 1.00 0.00 H new ATOM 0 HA PHE A 5 24.837 21.875 33.178 1.00 0.00 H new ATOM 0 HB2 PHE A 5 22.982 21.554 30.792 1.00 0.00 H new ATOM 0 HB3 PHE A 5 24.731 21.453 30.791 1.00 0.00 H new ATOM 0 HD1 PHE A 5 21.595 19.679 31.562 1.00 0.00 H new ATOM 0 HD2 PHE A 5 25.895 19.450 31.657 1.00 0.00 H new ATOM 0 HE1 PHE A 5 21.454 17.214 31.854 1.00 0.00 H new ATOM 0 HE2 PHE A 5 25.753 16.986 31.946 1.00 0.00 H new ATOM 0 HZ PHE A 5 23.536 15.866 32.015 1.00 0.00 H new ATOM 86 N GLY A 6 23.234 24.378 33.218 1.00 0.00 N ATOM 87 CA GLY A 6 23.055 25.810 32.986 1.00 0.00 C ATOM 88 C GLY A 6 22.088 26.167 31.849 1.00 0.00 C ATOM 89 O GLY A 6 21.875 27.352 31.583 1.00 0.00 O ATOM 0 H GLY A 6 22.800 24.052 34.081 1.00 0.00 H new ATOM 0 HA2 GLY A 6 22.695 26.270 33.907 1.00 0.00 H new ATOM 0 HA3 GLY A 6 24.027 26.252 32.768 1.00 0.00 H new ATOM 93 N CYS A 7 21.494 25.171 31.191 1.00 0.00 N ATOM 94 CA CYS A 7 20.672 25.357 30.003 1.00 0.00 C ATOM 95 C CYS A 7 19.192 25.559 30.331 1.00 0.00 C ATOM 96 O CYS A 7 18.612 24.842 31.153 1.00 0.00 O ATOM 97 CB CYS A 7 20.820 24.147 29.071 1.00 0.00 C ATOM 98 SG CYS A 7 22.457 23.904 28.347 1.00 0.00 S ATOM 0 H CYS A 7 21.575 24.195 31.477 1.00 0.00 H new ATOM 0 HA CYS A 7 21.027 26.264 29.514 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.554 23.249 29.628 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.097 24.246 28.261 1.00 0.00 H new ATOM 103 N PHE A 8 18.574 26.514 29.642 1.00 0.00 N ATOM 104 CA PHE A 8 17.118 26.678 29.580 1.00 0.00 C ATOM 105 C PHE A 8 16.714 27.336 28.248 1.00 0.00 C ATOM 106 O PHE A 8 17.425 28.215 27.766 1.00 0.00 O ATOM 107 CB PHE A 8 16.626 27.472 30.798 1.00 0.00 C ATOM 108 CG PHE A 8 15.120 27.542 30.904 1.00 0.00 C ATOM 109 CD1 PHE A 8 14.422 28.627 30.342 1.00 0.00 C ATOM 110 CD2 PHE A 8 14.413 26.502 31.536 1.00 0.00 C ATOM 111 CE1 PHE A 8 13.017 28.660 30.402 1.00 0.00 C ATOM 112 CE2 PHE A 8 13.008 26.533 31.582 1.00 0.00 C ATOM 113 CZ PHE A 8 12.310 27.611 31.013 1.00 0.00 C ATOM 0 H PHE A 8 19.080 27.213 29.098 1.00 0.00 H new ATOM 0 HA PHE A 8 16.637 25.701 29.614 1.00 0.00 H new ATOM 0 HB2 PHE A 8 17.025 27.016 31.704 1.00 0.00 H new ATOM 0 HB3 PHE A 8 17.026 28.485 30.747 1.00 0.00 H new ATOM 0 HD1 PHE A 8 14.963 29.432 29.866 1.00 0.00 H new ATOM 0 HD2 PHE A 8 14.950 25.680 31.986 1.00 0.00 H new ATOM 0 HE1 PHE A 8 12.480 29.495 29.977 1.00 0.00 H new ATOM 0 HE2 PHE A 8 12.465 25.728 32.055 1.00 0.00 H new ATOM 0 HZ PHE A 8 11.231 27.633 31.045 1.00 0.00 H new ATOM 123 N ALA A 9 15.594 26.923 27.637 1.00 0.00 N ATOM 124 CA ALA A 9 15.079 27.482 26.376 1.00 0.00 C ATOM 125 C ALA A 9 16.121 27.545 25.232 1.00 0.00 C ATOM 126 O ALA A 9 16.166 28.517 24.470 1.00 0.00 O ATOM 127 CB ALA A 9 14.387 28.823 26.667 1.00 0.00 C ATOM 0 H ALA A 9 15.009 26.177 28.012 1.00 0.00 H new ATOM 0 HA ALA A 9 14.337 26.790 25.978 1.00 0.00 H new ATOM 0 HB1 ALA A 9 14.003 29.243 25.738 1.00 0.00 H new ATOM 0 HB2 ALA A 9 13.562 28.664 27.361 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.105 29.514 27.109 1.00 0.00 H new ATOM 133 N ASN A 10 16.968 26.512 25.118 1.00 0.00 N ATOM 134 CA ASN A 10 18.111 26.419 24.191 1.00 0.00 C ATOM 135 C ASN A 10 19.161 27.547 24.340 1.00 0.00 C ATOM 136 O ASN A 10 19.843 27.898 23.371 1.00 0.00 O ATOM 137 CB ASN A 10 17.650 26.224 22.729 1.00 0.00 C ATOM 138 CG ASN A 10 16.693 25.111 22.479 1.00 0.00 C ATOM 139 OD1 ASN A 10 16.075 24.517 23.345 1.00 0.00 O ATOM 140 ND2 ASN A 10 16.457 24.853 21.233 1.00 0.00 N ATOM 0 H ASN A 10 16.872 25.677 25.696 1.00 0.00 H new ATOM 0 HA ASN A 10 18.646 25.518 24.491 1.00 0.00 H new ATOM 0 HB2 ASN A 10 17.191 27.152 22.389 1.00 0.00 H new ATOM 0 HB3 ASN A 10 18.533 26.060 22.111 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.757 24.156 20.980 1.00 0.00 H new ATOM 0 HD22 ASN A 10 16.971 25.347 20.504 1.00 0.00 H new ATOM 147 N VAL A 11 19.306 28.116 25.541 1.00 0.00 N ATOM 148 CA VAL A 11 20.265 29.184 25.869 1.00 0.00 C ATOM 149 C VAL A 11 21.028 28.847 27.156 1.00 0.00 C ATOM 150 O VAL A 11 20.474 28.283 28.102 1.00 0.00 O ATOM 151 CB VAL A 11 19.558 30.554 25.958 1.00 0.00 C ATOM 152 CG1 VAL A 11 20.548 31.698 26.215 1.00 0.00 C ATOM 153 CG2 VAL A 11 18.855 30.910 24.641 1.00 0.00 C ATOM 0 H VAL A 11 18.740 27.838 26.343 1.00 0.00 H new ATOM 0 HA VAL A 11 20.996 29.253 25.063 1.00 0.00 H new ATOM 0 HB VAL A 11 18.849 30.455 26.780 1.00 0.00 H new ATOM 0 HG11 VAL A 11 20.006 32.642 26.270 1.00 0.00 H new ATOM 0 HG12 VAL A 11 21.069 31.523 27.156 1.00 0.00 H new ATOM 0 HG13 VAL A 11 21.272 31.742 25.402 1.00 0.00 H new ATOM 0 HG21 VAL A 11 18.368 31.880 24.739 1.00 0.00 H new ATOM 0 HG22 VAL A 11 19.589 30.952 23.837 1.00 0.00 H new ATOM 0 HG23 VAL A 11 18.108 30.151 24.411 1.00 0.00 H new ATOM 163 N ASP A 12 22.303 29.235 27.215 1.00 0.00 N ATOM 164 CA ASP A 12 23.173 29.136 28.394 1.00 0.00 C ATOM 165 C ASP A 12 22.880 30.247 29.434 1.00 0.00 C ATOM 166 O ASP A 12 23.764 30.992 29.855 1.00 0.00 O ATOM 167 CB ASP A 12 24.643 29.028 27.931 1.00 0.00 C ATOM 168 CG ASP A 12 25.235 30.299 27.305 1.00 0.00 C ATOM 169 OD1 ASP A 12 26.335 30.731 27.728 1.00 0.00 O ATOM 170 OD2 ASP A 12 24.640 30.873 26.362 1.00 0.00 O1- ATOM 0 H ASP A 12 22.780 29.644 26.411 1.00 0.00 H new ATOM 0 HA ASP A 12 22.955 28.222 28.946 1.00 0.00 H new ATOM 0 HB2 ASP A 12 25.256 28.747 28.788 1.00 0.00 H new ATOM 0 HB3 ASP A 12 24.718 28.218 27.206 1.00 0.00 H new ATOM 175 N VAL A 13 21.603 30.410 29.808 1.00 0.00 N ATOM 176 CA VAL A 13 21.112 31.479 30.708 1.00 0.00 C ATOM 177 C VAL A 13 21.435 31.239 32.179 1.00 0.00 C ATOM 178 O VAL A 13 21.780 32.180 32.890 1.00 0.00 O ATOM 179 CB VAL A 13 19.586 31.707 30.600 1.00 0.00 C ATOM 180 CG1 VAL A 13 19.268 32.831 29.625 1.00 0.00 C ATOM 181 CG2 VAL A 13 18.783 30.466 30.193 1.00 0.00 C ATOM 0 H VAL A 13 20.859 29.790 29.488 1.00 0.00 H new ATOM 0 HA VAL A 13 21.647 32.363 30.361 1.00 0.00 H new ATOM 0 HB VAL A 13 19.279 31.971 31.612 1.00 0.00 H new ATOM 0 HG11 VAL A 13 18.188 32.969 29.569 1.00 0.00 H new ATOM 0 HG12 VAL A 13 19.735 33.754 29.969 1.00 0.00 H new ATOM 0 HG13 VAL A 13 19.653 32.576 28.638 1.00 0.00 H new ATOM 0 HG21 VAL A 13 17.724 30.718 30.142 1.00 0.00 H new ATOM 0 HG22 VAL A 13 19.120 30.118 29.217 1.00 0.00 H new ATOM 0 HG23 VAL A 13 18.933 29.678 30.930 1.00 0.00 H new ATOM 191 N LYS A 14 21.286 30.002 32.663 1.00 0.00 N ATOM 192 CA LYS A 14 21.417 29.652 34.095 1.00 0.00 C ATOM 193 C LYS A 14 22.854 29.271 34.486 1.00 0.00 C ATOM 194 O LYS A 14 23.200 29.327 35.666 1.00 0.00 O ATOM 195 CB LYS A 14 20.407 28.553 34.499 1.00 0.00 C ATOM 196 CG LYS A 14 18.978 28.706 33.943 1.00 0.00 C ATOM 197 CD LYS A 14 18.250 30.024 34.259 1.00 0.00 C ATOM 198 CE LYS A 14 17.702 30.057 35.692 1.00 0.00 C ATOM 199 NZ LYS A 14 16.861 31.257 35.925 1.00 0.00 N1+ ATOM 0 H LYS A 14 21.068 29.201 32.071 1.00 0.00 H new ATOM 0 HA LYS A 14 21.176 30.553 34.659 1.00 0.00 H new ATOM 0 HB2 LYS A 14 20.800 27.590 34.174 1.00 0.00 H new ATOM 0 HB3 LYS A 14 20.350 28.523 35.587 1.00 0.00 H new ATOM 0 HG2 LYS A 14 19.021 28.592 32.860 1.00 0.00 H new ATOM 0 HG3 LYS A 14 18.374 27.884 34.326 1.00 0.00 H new ATOM 0 HD2 LYS A 14 18.936 30.859 34.115 1.00 0.00 H new ATOM 0 HD3 LYS A 14 17.429 30.161 33.555 1.00 0.00 H new ATOM 0 HE2 LYS A 14 17.115 29.158 35.879 1.00 0.00 H new ATOM 0 HE3 LYS A 14 18.531 30.049 36.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 16.507 31.248 36.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 17.429 32.114 35.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 16.057 31.251 35.265 1.00 0.00 H new ATOM 213 N GLY A 15 23.686 28.912 33.506 1.00 0.00 N ATOM 214 CA GLY A 15 25.100 28.554 33.697 1.00 0.00 C ATOM 215 C GLY A 15 25.806 28.222 32.379 1.00 0.00 C ATOM 216 O GLY A 15 25.461 28.793 31.347 1.00 0.00 O ATOM 0 H GLY A 15 23.391 28.860 32.531 1.00 0.00 H new ATOM 0 HA2 GLY A 15 25.618 29.380 34.184 1.00 0.00 H new ATOM 0 HA3 GLY A 15 25.167 27.697 34.367 1.00 0.00 H new ATOM 220 N ASP A 16 26.768 27.292 32.400 1.00 0.00 N ATOM 221 CA ASP A 16 27.514 26.825 31.219 1.00 0.00 C ATOM 222 C ASP A 16 27.447 25.300 30.999 1.00 0.00 C ATOM 223 O ASP A 16 27.822 24.500 31.860 1.00 0.00 O ATOM 224 CB ASP A 16 28.977 27.305 31.254 1.00 0.00 C ATOM 225 CG ASP A 16 29.808 26.706 32.390 1.00 0.00 C ATOM 226 OD1 ASP A 16 29.359 26.708 33.565 1.00 0.00 O ATOM 227 OD2 ASP A 16 30.940 26.241 32.128 1.00 0.00 O1- ATOM 0 H ASP A 16 27.059 26.829 33.261 1.00 0.00 H new ATOM 0 HA ASP A 16 27.012 27.277 30.363 1.00 0.00 H new ATOM 0 HB2 ASP A 16 29.451 27.059 30.304 1.00 0.00 H new ATOM 0 HB3 ASP A 16 28.989 28.391 31.344 1.00 0.00 H new ATOM 232 N CYS A 17 27.051 24.914 29.788 1.00 0.00 N ATOM 233 CA CYS A 17 27.063 23.547 29.258 1.00 0.00 C ATOM 234 C CYS A 17 28.425 23.195 28.631 1.00 0.00 C ATOM 235 O CYS A 17 28.786 22.017 28.562 1.00 0.00 O ATOM 236 CB CYS A 17 25.847 23.428 28.318 1.00 0.00 C ATOM 237 SG CYS A 17 25.879 22.397 26.821 1.00 0.00 S ATOM 0 H CYS A 17 26.692 25.584 29.108 1.00 0.00 H new ATOM 0 HA CYS A 17 26.958 22.797 30.042 1.00 0.00 H new ATOM 0 HB2 CYS A 17 25.015 23.073 28.926 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.599 24.440 27.997 1.00 0.00 H new ATOM 242 N LYS A 18 29.251 24.202 28.297 1.00 0.00 N ATOM 243 CA LYS A 18 30.654 24.026 27.896 1.00 0.00 C ATOM 244 C LYS A 18 31.402 23.115 28.870 1.00 0.00 C ATOM 245 O LYS A 18 31.989 22.148 28.400 1.00 0.00 O ATOM 246 CB LYS A 18 31.345 25.403 27.783 1.00 0.00 C ATOM 247 CG LYS A 18 32.881 25.350 27.625 1.00 0.00 C ATOM 248 CD LYS A 18 33.402 24.786 26.294 1.00 0.00 C ATOM 249 CE LYS A 18 33.265 25.854 25.196 1.00 0.00 C ATOM 250 NZ LYS A 18 34.010 25.524 23.959 1.00 0.00 N1+ ATOM 0 H LYS A 18 28.955 25.178 28.299 1.00 0.00 H new ATOM 0 HA LYS A 18 30.675 23.541 26.920 1.00 0.00 H new ATOM 0 HB2 LYS A 18 30.925 25.935 26.929 1.00 0.00 H new ATOM 0 HB3 LYS A 18 31.106 25.987 28.672 1.00 0.00 H new ATOM 0 HG2 LYS A 18 33.274 26.359 27.748 1.00 0.00 H new ATOM 0 HG3 LYS A 18 33.289 24.748 28.437 1.00 0.00 H new ATOM 0 HD2 LYS A 18 34.445 24.487 26.397 1.00 0.00 H new ATOM 0 HD3 LYS A 18 32.840 23.893 26.020 1.00 0.00 H new ATOM 0 HE2 LYS A 18 32.210 25.982 24.953 1.00 0.00 H new ATOM 0 HE3 LYS A 18 33.621 26.809 25.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 34.578 26.345 23.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 34.638 24.714 24.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 33.338 25.281 23.203 1.00 0.00 H new ATOM 264 N ARG A 19 31.361 23.357 30.191 1.00 0.00 N ATOM 265 CA ARG A 19 32.132 22.577 31.191 1.00 0.00 C ATOM 266 C ARG A 19 31.909 21.064 31.076 1.00 0.00 C ATOM 267 O ARG A 19 32.874 20.301 31.095 1.00 0.00 O ATOM 268 CB ARG A 19 31.818 23.060 32.626 1.00 0.00 C ATOM 269 CG ARG A 19 33.044 23.698 33.303 1.00 0.00 C ATOM 270 CD ARG A 19 32.750 24.263 34.703 1.00 0.00 C ATOM 271 NE ARG A 19 32.027 25.544 34.629 1.00 0.00 N ATOM 272 CZ ARG A 19 32.069 26.543 35.492 1.00 0.00 C ATOM 273 NH1 ARG A 19 32.640 26.467 36.656 1.00 0.00 N1+ ATOM 274 NH2 ARG A 19 31.511 27.673 35.193 1.00 0.00 N ATOM 0 H ARG A 19 30.794 24.098 30.602 1.00 0.00 H new ATOM 0 HA ARG A 19 33.185 22.757 30.974 1.00 0.00 H new ATOM 0 HB2 ARG A 19 31.004 23.784 32.594 1.00 0.00 H new ATOM 0 HB3 ARG A 19 31.472 22.217 33.224 1.00 0.00 H new ATOM 0 HG2 ARG A 19 33.835 22.952 33.380 1.00 0.00 H new ATOM 0 HG3 ARG A 19 33.423 24.500 32.669 1.00 0.00 H new ATOM 0 HD2 ARG A 19 32.159 23.543 35.270 1.00 0.00 H new ATOM 0 HD3 ARG A 19 33.686 24.403 35.243 1.00 0.00 H new ATOM 0 HE ARG A 19 31.424 25.675 33.817 1.00 0.00 H new ATOM 0 HH11 ARG A 19 33.090 25.599 36.948 1.00 0.00 H new ATOM 0 HH12 ARG A 19 32.639 27.275 37.278 1.00 0.00 H new ATOM 0 HH21 ARG A 19 31.042 27.788 34.295 1.00 0.00 H new ATOM 0 HH22 ARG A 19 31.541 28.448 35.856 1.00 0.00 H new ATOM 288 N HIS A 20 30.654 20.649 30.876 1.00 0.00 N ATOM 289 CA HIS A 20 30.265 19.242 30.730 1.00 0.00 C ATOM 290 C HIS A 20 30.895 18.591 29.492 1.00 0.00 C ATOM 291 O HIS A 20 31.441 17.493 29.590 1.00 0.00 O ATOM 292 CB HIS A 20 28.731 19.151 30.705 1.00 0.00 C ATOM 293 CG HIS A 20 28.212 17.785 30.345 1.00 0.00 C ATOM 294 ND1 HIS A 20 28.329 16.641 31.134 1.00 0.00 N ATOM 295 CD2 HIS A 20 27.567 17.463 29.189 1.00 0.00 C ATOM 296 CE1 HIS A 20 27.754 15.651 30.428 1.00 0.00 C ATOM 297 NE2 HIS A 20 27.277 16.121 29.265 1.00 0.00 N ATOM 0 H HIS A 20 29.866 21.293 30.810 1.00 0.00 H new ATOM 0 HA HIS A 20 30.645 18.681 31.584 1.00 0.00 H new ATOM 0 HB2 HIS A 20 28.343 19.431 31.685 1.00 0.00 H new ATOM 0 HB3 HIS A 20 28.344 19.877 29.990 1.00 0.00 H new ATOM 0 HD2 HIS A 20 27.330 18.130 28.374 1.00 0.00 H new ATOM 0 HE1 HIS A 20 27.686 14.623 30.751 1.00 0.00 H new ATOM 0 HE2 HIS A 20 26.784 15.576 28.558 1.00 0.00 H new ATOM 305 N CYS A 21 30.897 19.288 28.355 1.00 0.00 N ATOM 306 CA CYS A 21 31.460 18.778 27.102 1.00 0.00 C ATOM 307 C CYS A 21 32.978 18.991 26.980 1.00 0.00 C ATOM 308 O CYS A 21 33.657 18.176 26.356 1.00 0.00 O ATOM 309 CB CYS A 21 30.676 19.396 25.947 1.00 0.00 C ATOM 310 SG CYS A 21 28.951 18.833 25.897 1.00 0.00 S ATOM 0 H CYS A 21 30.506 20.227 28.276 1.00 0.00 H new ATOM 0 HA CYS A 21 31.351 17.694 27.079 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.698 20.482 26.037 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.164 19.145 25.005 1.00 0.00 H new ATOM 315 N LYS A 22 33.557 19.995 27.654 1.00 0.00 N ATOM 316 CA LYS A 22 35.013 20.222 27.728 1.00 0.00 C ATOM 317 C LYS A 22 35.704 19.023 28.394 1.00 0.00 C ATOM 318 O LYS A 22 36.764 18.600 27.942 1.00 0.00 O ATOM 319 CB LYS A 22 35.279 21.557 28.463 1.00 0.00 C ATOM 320 CG LYS A 22 36.543 22.357 28.090 1.00 0.00 C ATOM 321 CD LYS A 22 37.898 21.640 28.180 1.00 0.00 C ATOM 322 CE LYS A 22 38.256 20.981 26.843 1.00 0.00 C ATOM 323 NZ LYS A 22 39.573 20.301 26.910 1.00 0.00 N1+ ATOM 0 H LYS A 22 33.018 20.687 28.174 1.00 0.00 H new ATOM 0 HA LYS A 22 35.438 20.305 26.728 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.416 22.203 28.301 1.00 0.00 H new ATOM 0 HB3 LYS A 22 35.323 21.345 29.531 1.00 0.00 H new ATOM 0 HG2 LYS A 22 36.422 22.717 27.068 1.00 0.00 H new ATOM 0 HG3 LYS A 22 36.586 23.235 28.734 1.00 0.00 H new ATOM 0 HD2 LYS A 22 38.674 22.353 28.458 1.00 0.00 H new ATOM 0 HD3 LYS A 22 37.863 20.885 28.965 1.00 0.00 H new ATOM 0 HE2 LYS A 22 37.485 20.259 26.574 1.00 0.00 H new ATOM 0 HE3 LYS A 22 38.274 21.736 26.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 39.578 19.489 26.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 40.322 20.968 26.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 39.743 19.968 27.881 1.00 0.00 H new ATOM 337 N ALA A 23 35.057 18.397 29.382 1.00 0.00 N ATOM 338 CA ALA A 23 35.495 17.136 29.990 1.00 0.00 C ATOM 339 C ALA A 23 35.406 15.903 29.057 1.00 0.00 C ATOM 340 O ALA A 23 35.978 14.856 29.361 1.00 0.00 O ATOM 341 CB ALA A 23 34.669 16.931 31.261 1.00 0.00 C ATOM 0 H ALA A 23 34.196 18.760 29.790 1.00 0.00 H new ATOM 0 HA ALA A 23 36.559 17.220 30.211 1.00 0.00 H new ATOM 0 HB1 ALA A 23 34.967 16.000 31.743 1.00 0.00 H new ATOM 0 HB2 ALA A 23 34.839 17.763 31.944 1.00 0.00 H new ATOM 0 HB3 ALA A 23 33.611 16.883 31.004 1.00 0.00 H new ATOM 347 N GLU A 24 34.721 16.006 27.914 1.00 0.00 N ATOM 348 CA GLU A 24 34.698 15.025 26.811 1.00 0.00 C ATOM 349 C GLU A 24 35.587 15.462 25.621 1.00 0.00 C ATOM 350 O GLU A 24 35.564 14.848 24.550 1.00 0.00 O ATOM 351 CB GLU A 24 33.243 14.795 26.356 1.00 0.00 C ATOM 352 CG GLU A 24 32.235 14.583 27.495 1.00 0.00 C ATOM 353 CD GLU A 24 32.594 13.431 28.439 1.00 0.00 C ATOM 354 OE1 GLU A 24 33.070 12.357 28.001 1.00 0.00 O ATOM 355 OE2 GLU A 24 32.375 13.567 29.667 1.00 0.00 O1- ATOM 0 H GLU A 24 34.135 16.817 27.717 1.00 0.00 H new ATOM 0 HA GLU A 24 35.114 14.088 27.183 1.00 0.00 H new ATOM 0 HB2 GLU A 24 32.924 15.652 25.763 1.00 0.00 H new ATOM 0 HB3 GLU A 24 33.216 13.925 25.700 1.00 0.00 H new ATOM 0 HG2 GLU A 24 32.158 15.503 28.074 1.00 0.00 H new ATOM 0 HG3 GLU A 24 31.251 14.394 27.065 1.00 0.00 H new ATOM 362 N ASP A 25 36.358 16.542 25.812 1.00 0.00 N ATOM 363 CA ASP A 25 37.176 17.260 24.828 1.00 0.00 C ATOM 364 C ASP A 25 36.379 17.806 23.617 1.00 0.00 C ATOM 365 O ASP A 25 36.866 17.833 22.480 1.00 0.00 O ATOM 366 CB ASP A 25 38.452 16.453 24.507 1.00 0.00 C ATOM 367 CG ASP A 25 39.681 17.334 24.266 1.00 0.00 C ATOM 368 OD1 ASP A 25 40.490 17.005 23.361 1.00 0.00 O ATOM 369 OD2 ASP A 25 39.885 18.306 25.032 1.00 0.00 O1- ATOM 0 H ASP A 25 36.430 16.970 26.735 1.00 0.00 H new ATOM 0 HA ASP A 25 37.522 18.191 25.278 1.00 0.00 H new ATOM 0 HB2 ASP A 25 38.659 15.770 25.331 1.00 0.00 H new ATOM 0 HB3 ASP A 25 38.274 15.841 23.623 1.00 0.00 H new ATOM 374 N LYS A 26 35.137 18.250 23.879 1.00 0.00 N ATOM 375 CA LYS A 26 34.110 18.671 22.910 1.00 0.00 C ATOM 376 C LYS A 26 33.458 20.033 23.192 1.00 0.00 C ATOM 377 O LYS A 26 33.505 20.569 24.297 1.00 0.00 O ATOM 378 CB LYS A 26 32.996 17.606 22.887 1.00 0.00 C ATOM 379 CG LYS A 26 33.359 16.327 22.112 1.00 0.00 C ATOM 380 CD LYS A 26 32.140 15.906 21.289 1.00 0.00 C ATOM 381 CE LYS A 26 32.398 14.686 20.414 1.00 0.00 C ATOM 382 NZ LYS A 26 31.223 14.427 19.551 1.00 0.00 N1+ ATOM 0 H LYS A 26 34.802 18.330 24.839 1.00 0.00 H new ATOM 0 HA LYS A 26 34.629 18.775 21.957 1.00 0.00 H new ATOM 0 HB2 LYS A 26 32.746 17.336 23.913 1.00 0.00 H new ATOM 0 HB3 LYS A 26 32.101 18.043 22.445 1.00 0.00 H new ATOM 0 HG2 LYS A 26 34.214 16.507 21.460 1.00 0.00 H new ATOM 0 HG3 LYS A 26 33.645 15.533 22.802 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.311 15.692 21.963 1.00 0.00 H new ATOM 0 HD3 LYS A 26 31.831 16.739 20.658 1.00 0.00 H new ATOM 0 HE2 LYS A 26 33.283 14.849 19.799 1.00 0.00 H new ATOM 0 HE3 LYS A 26 32.600 13.816 21.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 31.505 13.824 18.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 30.485 13.946 20.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 30.852 15.329 19.189 1.00 0.00 H new ATOM 396 N GLU A 27 32.790 20.555 22.165 1.00 0.00 N ATOM 397 CA GLU A 27 31.846 21.669 22.230 1.00 0.00 C ATOM 398 C GLU A 27 30.582 21.222 22.973 1.00 0.00 C ATOM 399 O GLU A 27 30.141 20.086 22.813 1.00 0.00 O ATOM 400 CB GLU A 27 31.440 22.088 20.804 1.00 0.00 C ATOM 401 CG GLU A 27 32.480 22.970 20.106 1.00 0.00 C ATOM 402 CD GLU A 27 32.500 24.360 20.739 1.00 0.00 C ATOM 403 OE1 GLU A 27 33.512 24.720 21.378 1.00 0.00 O ATOM 404 OE2 GLU A 27 31.463 25.069 20.692 1.00 0.00 O1- ATOM 0 H GLU A 27 32.898 20.194 21.217 1.00 0.00 H new ATOM 0 HA GLU A 27 32.318 22.504 22.748 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.273 21.193 20.205 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.492 22.624 20.847 1.00 0.00 H new ATOM 0 HG2 GLU A 27 33.466 22.513 20.183 1.00 0.00 H new ATOM 0 HG3 GLU A 27 32.247 23.049 19.044 1.00 0.00 H new ATOM 411 N GLY A 28 29.977 22.128 23.735 1.00 0.00 N ATOM 412 CA GLY A 28 28.653 21.973 24.354 1.00 0.00 C ATOM 413 C GLY A 28 27.592 22.871 23.708 1.00 0.00 C ATOM 414 O GLY A 28 27.890 24.022 23.385 1.00 0.00 O ATOM 0 H GLY A 28 30.407 23.027 23.950 1.00 0.00 H new ATOM 0 HA2 GLY A 28 28.339 20.932 24.276 1.00 0.00 H new ATOM 0 HA3 GLY A 28 28.723 22.206 25.416 1.00 0.00 H new ATOM 418 N ILE A 29 26.358 22.384 23.535 1.00 0.00 N ATOM 419 CA ILE A 29 25.228 23.176 23.036 1.00 0.00 C ATOM 420 C ILE A 29 23.926 22.809 23.765 1.00 0.00 C ATOM 421 O ILE A 29 23.634 21.632 23.986 1.00 0.00 O ATOM 422 CB ILE A 29 25.158 23.097 21.490 1.00 0.00 C ATOM 423 CG1 ILE A 29 24.159 24.104 20.888 1.00 0.00 C ATOM 424 CG2 ILE A 29 24.979 21.684 20.915 1.00 0.00 C ATOM 425 CD1 ILE A 29 22.723 23.603 20.703 1.00 0.00 C ATOM 0 H ILE A 29 26.113 21.415 23.740 1.00 0.00 H new ATOM 0 HA ILE A 29 25.383 24.229 23.269 1.00 0.00 H new ATOM 0 HB ILE A 29 26.155 23.396 21.168 1.00 0.00 H new ATOM 0 HG12 ILE A 29 24.134 24.986 21.528 1.00 0.00 H new ATOM 0 HG13 ILE A 29 24.538 24.424 19.917 1.00 0.00 H new ATOM 0 HG21 ILE A 29 24.942 21.736 19.827 1.00 0.00 H new ATOM 0 HG22 ILE A 29 25.818 21.058 21.220 1.00 0.00 H new ATOM 0 HG23 ILE A 29 24.050 21.254 21.290 1.00 0.00 H new ATOM 0 HD11 ILE A 29 22.113 24.397 20.273 1.00 0.00 H new ATOM 0 HD12 ILE A 29 22.721 22.742 20.035 1.00 0.00 H new ATOM 0 HD13 ILE A 29 22.312 23.313 21.670 1.00 0.00 H new ATOM 437 N CYS A 30 23.139 23.812 24.168 1.00 0.00 N ATOM 438 CA CYS A 30 21.908 23.600 24.936 1.00 0.00 C ATOM 439 C CYS A 30 20.744 23.055 24.083 1.00 0.00 C ATOM 440 O CYS A 30 20.198 23.734 23.209 1.00 0.00 O ATOM 441 CB CYS A 30 21.506 24.886 25.669 1.00 0.00 C ATOM 442 SG CYS A 30 22.620 25.417 26.993 1.00 0.00 S ATOM 0 H CYS A 30 23.337 24.793 23.971 1.00 0.00 H new ATOM 0 HA CYS A 30 22.126 22.826 25.672 1.00 0.00 H new ATOM 0 HB2 CYS A 30 21.431 25.691 24.938 1.00 0.00 H new ATOM 0 HB3 CYS A 30 20.511 24.746 26.091 1.00 0.00 H new ATOM 447 N HIS A 31 20.314 21.834 24.396 1.00 0.00 N ATOM 448 CA HIS A 31 19.094 21.191 23.899 1.00 0.00 C ATOM 449 C HIS A 31 18.022 21.323 24.988 1.00 0.00 C ATOM 450 O HIS A 31 18.029 20.581 25.973 1.00 0.00 O ATOM 451 CB HIS A 31 19.384 19.719 23.534 1.00 0.00 C ATOM 452 CG HIS A 31 19.895 19.517 22.127 1.00 0.00 C ATOM 453 ND1 HIS A 31 19.282 18.709 21.164 1.00 0.00 N ATOM 454 CD2 HIS A 31 20.981 20.125 21.564 1.00 0.00 C ATOM 455 CE1 HIS A 31 19.982 18.890 20.033 1.00 0.00 C ATOM 456 NE2 HIS A 31 21.006 19.733 20.244 1.00 0.00 N ATOM 0 H HIS A 31 20.833 21.233 25.037 1.00 0.00 H new ATOM 0 HA HIS A 31 18.734 21.671 22.989 1.00 0.00 H new ATOM 0 HB2 HIS A 31 20.117 19.321 24.235 1.00 0.00 H new ATOM 0 HB3 HIS A 31 18.471 19.138 23.663 1.00 0.00 H new ATOM 0 HD2 HIS A 31 21.682 20.783 22.057 1.00 0.00 H new ATOM 0 HE1 HIS A 31 19.754 18.423 19.086 1.00 0.00 H new ATOM 0 HE2 HIS A 31 21.686 20.032 19.545 1.00 0.00 H new ATOM 464 N GLY A 32 17.107 22.282 24.846 1.00 0.00 N ATOM 465 CA GLY A 32 16.043 22.562 25.815 1.00 0.00 C ATOM 466 C GLY A 32 16.602 23.020 27.162 1.00 0.00 C ATOM 467 O GLY A 32 17.233 24.075 27.261 1.00 0.00 O ATOM 0 H GLY A 32 17.083 22.901 24.036 1.00 0.00 H new ATOM 0 HA2 GLY A 32 15.382 23.332 25.416 1.00 0.00 H new ATOM 0 HA3 GLY A 32 15.439 21.666 25.959 1.00 0.00 H new ATOM 471 N THR A 33 16.386 22.195 28.187 1.00 0.00 N ATOM 472 CA THR A 33 16.920 22.347 29.556 1.00 0.00 C ATOM 473 C THR A 33 18.113 21.427 29.858 1.00 0.00 C ATOM 474 O THR A 33 18.446 21.194 31.024 1.00 0.00 O ATOM 475 CB THR A 33 15.813 22.166 30.606 1.00 0.00 C ATOM 476 OG1 THR A 33 15.346 20.835 30.594 1.00 0.00 O ATOM 477 CG2 THR A 33 14.620 23.084 30.338 1.00 0.00 C ATOM 0 H THR A 33 15.808 21.361 28.089 1.00 0.00 H new ATOM 0 HA THR A 33 17.300 23.367 29.614 1.00 0.00 H new ATOM 0 HB THR A 33 16.249 22.417 31.573 1.00 0.00 H new ATOM 0 HG1 THR A 33 14.642 20.729 31.268 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.860 22.925 31.103 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.948 24.123 30.363 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.201 22.859 29.357 1.00 0.00 H new ATOM 485 N LYS A 34 18.741 20.870 28.813 1.00 0.00 N ATOM 486 CA LYS A 34 19.839 19.890 28.862 1.00 0.00 C ATOM 487 C LYS A 34 21.003 20.321 27.957 1.00 0.00 C ATOM 488 O LYS A 34 20.848 21.194 27.106 1.00 0.00 O ATOM 489 CB LYS A 34 19.309 18.501 28.440 1.00 0.00 C ATOM 490 CG LYS A 34 18.107 17.971 29.249 1.00 0.00 C ATOM 491 CD LYS A 34 18.456 17.678 30.716 1.00 0.00 C ATOM 492 CE LYS A 34 17.299 17.016 31.476 1.00 0.00 C ATOM 493 NZ LYS A 34 16.161 17.941 31.705 1.00 0.00 N1+ ATOM 0 H LYS A 34 18.482 21.104 27.854 1.00 0.00 H new ATOM 0 HA LYS A 34 20.216 19.836 29.883 1.00 0.00 H new ATOM 0 HB2 LYS A 34 19.025 18.545 27.388 1.00 0.00 H new ATOM 0 HB3 LYS A 34 20.124 17.781 28.521 1.00 0.00 H new ATOM 0 HG2 LYS A 34 17.300 18.702 29.212 1.00 0.00 H new ATOM 0 HG3 LYS A 34 17.734 17.060 28.781 1.00 0.00 H new ATOM 0 HD2 LYS A 34 19.330 17.028 30.755 1.00 0.00 H new ATOM 0 HD3 LYS A 34 18.728 18.609 31.214 1.00 0.00 H new ATOM 0 HE2 LYS A 34 16.950 16.149 30.915 1.00 0.00 H new ATOM 0 HE3 LYS A 34 17.663 16.649 32.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 16.103 18.176 32.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 16.305 18.812 31.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 15.276 17.484 31.405 1.00 0.00 H new ATOM 507 N CYS A 35 22.167 19.698 28.123 1.00 0.00 N ATOM 508 CA CYS A 35 23.327 19.876 27.242 1.00 0.00 C ATOM 509 C CYS A 35 23.402 18.748 26.201 1.00 0.00 C ATOM 510 O CYS A 35 22.856 17.662 26.413 1.00 0.00 O ATOM 511 CB CYS A 35 24.578 19.941 28.124 1.00 0.00 C ATOM 512 SG CYS A 35 26.149 20.466 27.396 1.00 0.00 S ATOM 0 H CYS A 35 22.337 19.043 28.886 1.00 0.00 H new ATOM 0 HA CYS A 35 23.242 20.802 26.674 1.00 0.00 H new ATOM 0 HB2 CYS A 35 24.360 20.615 28.953 1.00 0.00 H new ATOM 0 HB3 CYS A 35 24.730 18.950 28.551 1.00 0.00 H new ATOM 517 N LYS A 36 24.085 18.990 25.082 1.00 0.00 N ATOM 518 CA LYS A 36 24.358 18.029 24.012 1.00 0.00 C ATOM 519 C LYS A 36 25.735 18.384 23.458 1.00 0.00 C ATOM 520 O LYS A 36 25.963 19.542 23.119 1.00 0.00 O ATOM 521 CB LYS A 36 23.233 18.190 22.972 1.00 0.00 C ATOM 522 CG LYS A 36 23.015 17.049 21.978 1.00 0.00 C ATOM 523 CD LYS A 36 24.095 16.890 20.910 1.00 0.00 C ATOM 524 CE LYS A 36 24.393 18.165 20.112 1.00 0.00 C ATOM 525 NZ LYS A 36 25.204 17.863 18.912 1.00 0.00 N1+ ATOM 0 H LYS A 36 24.483 19.909 24.887 1.00 0.00 H new ATOM 0 HA LYS A 36 24.373 16.988 24.334 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.299 18.349 23.511 1.00 0.00 H new ATOM 0 HB3 LYS A 36 23.431 19.098 22.402 1.00 0.00 H new ATOM 0 HG2 LYS A 36 22.940 16.115 22.535 1.00 0.00 H new ATOM 0 HG3 LYS A 36 22.057 17.202 21.481 1.00 0.00 H new ATOM 0 HD2 LYS A 36 25.014 16.553 21.389 1.00 0.00 H new ATOM 0 HD3 LYS A 36 23.790 16.106 20.217 1.00 0.00 H new ATOM 0 HE2 LYS A 36 23.458 18.638 19.813 1.00 0.00 H new ATOM 0 HE3 LYS A 36 24.923 18.878 20.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 25.363 18.737 18.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 26.119 17.464 19.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 24.700 17.175 18.317 1.00 0.00 H new ATOM 539 N CYS A 37 26.666 17.441 23.389 1.00 0.00 N ATOM 540 CA CYS A 37 28.012 17.731 22.891 1.00 0.00 C ATOM 541 C CYS A 37 28.078 17.713 21.353 1.00 0.00 C ATOM 542 O CYS A 37 27.400 16.922 20.696 1.00 0.00 O ATOM 543 CB CYS A 37 29.069 16.848 23.569 1.00 0.00 C ATOM 544 SG CYS A 37 29.035 16.856 25.387 1.00 0.00 S ATOM 0 H CYS A 37 26.519 16.471 23.669 1.00 0.00 H new ATOM 0 HA CYS A 37 28.257 18.755 23.174 1.00 0.00 H new ATOM 0 HB2 CYS A 37 28.938 15.822 23.224 1.00 0.00 H new ATOM 0 HB3 CYS A 37 30.056 17.172 23.239 1.00 0.00 H new ATOM 549 N GLY A 38 28.863 18.620 20.772 1.00 0.00 N ATOM 550 CA GLY A 38 28.973 18.859 19.329 1.00 0.00 C ATOM 551 C GLY A 38 30.228 18.251 18.706 1.00 0.00 C ATOM 552 O GLY A 38 30.441 17.039 18.726 1.00 0.00 O ATOM 0 H GLY A 38 29.467 19.236 21.316 1.00 0.00 H new ATOM 0 HA2 GLY A 38 28.094 18.448 18.832 1.00 0.00 H new ATOM 0 HA3 GLY A 38 28.969 19.933 19.145 1.00 0.00 H new ATOM 556 N VAL A 39 31.066 19.122 18.149 1.00 0.00 N ATOM 557 CA VAL A 39 32.391 18.818 17.584 1.00 0.00 C ATOM 558 C VAL A 39 33.521 18.971 18.615 1.00 0.00 C ATOM 559 O VAL A 39 33.322 19.618 19.638 1.00 0.00 O ATOM 560 CB VAL A 39 32.649 19.676 16.327 1.00 0.00 C ATOM 561 CG1 VAL A 39 31.842 19.134 15.144 1.00 0.00 C ATOM 562 CG2 VAL A 39 32.336 21.161 16.524 1.00 0.00 C ATOM 0 H VAL A 39 30.833 20.112 18.073 1.00 0.00 H new ATOM 0 HA VAL A 39 32.388 17.768 17.291 1.00 0.00 H new ATOM 0 HB VAL A 39 33.718 19.604 16.124 1.00 0.00 H new ATOM 0 HG11 VAL A 39 32.032 19.747 14.263 1.00 0.00 H new ATOM 0 HG12 VAL A 39 32.140 18.105 14.941 1.00 0.00 H new ATOM 0 HG13 VAL A 39 30.779 19.164 15.384 1.00 0.00 H new ATOM 0 HG21 VAL A 39 32.541 21.702 15.600 1.00 0.00 H new ATOM 0 HG22 VAL A 39 31.285 21.279 16.788 1.00 0.00 H new ATOM 0 HG23 VAL A 39 32.959 21.561 17.324 1.00 0.00 H new ATOM 572 N PRO A 40 34.698 18.358 18.406 1.00 0.00 N ATOM 573 CA PRO A 40 35.844 18.449 19.314 1.00 0.00 C ATOM 574 C PRO A 40 36.426 19.869 19.388 1.00 0.00 C ATOM 575 O PRO A 40 36.306 20.647 18.443 1.00 0.00 O ATOM 576 CB PRO A 40 36.872 17.442 18.787 1.00 0.00 C ATOM 577 CG PRO A 40 36.530 17.361 17.305 1.00 0.00 C ATOM 578 CD PRO A 40 35.010 17.468 17.308 1.00 0.00 C ATOM 0 HA PRO A 40 35.545 18.220 20.337 1.00 0.00 H new ATOM 0 HB2 PRO A 40 37.894 17.784 18.949 1.00 0.00 H new ATOM 0 HB3 PRO A 40 36.779 16.473 19.278 1.00 0.00 H new ATOM 0 HG2 PRO A 40 36.992 18.169 16.738 1.00 0.00 H new ATOM 0 HG3 PRO A 40 36.870 16.425 16.861 1.00 0.00 H new ATOM 0 HD2 PRO A 40 34.641 17.864 16.362 1.00 0.00 H new ATOM 0 HD3 PRO A 40 34.546 16.492 17.448 1.00 0.00 H new