USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 211 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 Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 43 N ASN A 4 22.095 27.550 31.467 1.00 0.00 N ATOM 44 CA ASN A 4 23.290 28.376 31.301 1.00 0.00 C ATOM 45 C ASN A 4 23.546 28.696 29.822 1.00 0.00 C ATOM 46 O ASN A 4 24.409 28.101 29.169 1.00 0.00 O ATOM 47 CB ASN A 4 24.501 27.670 31.930 1.00 0.00 C ATOM 48 CG ASN A 4 24.437 27.676 33.443 1.00 0.00 C ATOM 49 OD1 ASN A 4 24.069 26.700 34.075 1.00 0.00 O ATOM 50 ND2 ASN A 4 24.749 28.791 34.058 1.00 0.00 N ATOM 0 HA ASN A 4 23.130 29.325 31.813 1.00 0.00 H new ATOM 0 HB2 ASN A 4 24.547 26.641 31.573 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.417 28.162 31.604 1.00 0.00 H new ATOM 0 HD21 ASN A 4 24.685 28.848 35.074 1.00 0.00 H new ATOM 0 HD22 ASN A 4 25.056 29.602 33.520 1.00 0.00 H new ATOM 57 N LEU A 5 22.804 29.665 29.293 1.00 0.00 N ATOM 58 CA LEU A 5 22.885 30.069 27.893 1.00 0.00 C ATOM 59 C LEU A 5 24.304 30.513 27.489 1.00 0.00 C ATOM 60 O LEU A 5 24.782 30.105 26.435 1.00 0.00 O ATOM 61 CB LEU A 5 21.821 31.148 27.635 1.00 0.00 C ATOM 62 CG LEU A 5 21.693 31.540 26.154 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.232 30.359 25.298 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.673 32.666 26.004 1.00 0.00 C ATOM 0 H LEU A 5 22.121 30.198 29.831 1.00 0.00 H new ATOM 0 HA LEU A 5 22.676 29.210 27.256 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.856 30.788 27.992 1.00 0.00 H new ATOM 0 HB3 LEU A 5 22.066 32.036 28.218 1.00 0.00 H new ATOM 0 HG LEU A 5 22.678 31.862 25.815 1.00 0.00 H new ATOM 0 HD11 LEU A 5 21.153 30.673 24.257 1.00 0.00 H new ATOM 0 HD12 LEU A 5 21.955 29.547 25.378 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.259 30.014 25.648 1.00 0.00 H new ATOM 0 HD21 LEU A 5 20.586 32.940 24.953 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.704 32.331 26.373 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.000 33.532 26.579 1.00 0.00 H new ATOM 76 N ARG A 6 25.026 31.233 28.358 1.00 0.00 N ATOM 77 CA ARG A 6 26.441 31.594 28.158 1.00 0.00 C ATOM 78 C ARG A 6 27.333 30.364 28.013 1.00 0.00 C ATOM 79 O ARG A 6 28.046 30.253 27.024 1.00 0.00 O ATOM 80 CB ARG A 6 26.943 32.469 29.322 1.00 0.00 C ATOM 81 CG ARG A 6 26.382 33.901 29.371 1.00 0.00 C ATOM 82 CD ARG A 6 27.148 34.892 28.491 1.00 0.00 C ATOM 83 NE ARG A 6 26.986 34.612 27.058 1.00 0.00 N ATOM 84 CZ ARG A 6 27.833 34.895 26.088 1.00 0.00 C ATOM 85 NH1 ARG A 6 28.974 35.484 26.302 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 27.527 34.559 24.874 1.00 0.00 N ATOM 0 H ARG A 6 24.640 31.587 29.233 1.00 0.00 H new ATOM 0 HA ARG A 6 26.499 32.158 27.227 1.00 0.00 H new ATOM 0 HB2 ARG A 6 26.697 31.970 30.259 1.00 0.00 H new ATOM 0 HB3 ARG A 6 28.030 32.526 29.267 1.00 0.00 H new ATOM 0 HG2 ARG A 6 25.338 33.884 29.059 1.00 0.00 H new ATOM 0 HG3 ARG A 6 26.401 34.254 30.402 1.00 0.00 H new ATOM 0 HD2 ARG A 6 26.801 35.904 28.702 1.00 0.00 H new ATOM 0 HD3 ARG A 6 28.207 34.858 28.747 1.00 0.00 H new ATOM 0 HE ARG A 6 26.121 34.146 26.783 1.00 0.00 H new ATOM 0 HH11 ARG A 6 29.243 35.746 27.251 1.00 0.00 H new ATOM 0 HH12 ARG A 6 29.599 35.684 25.521 1.00 0.00 H new ATOM 0 HH21 ARG A 6 26.644 34.085 24.683 1.00 0.00 H new ATOM 0 HH22 ARG A 6 28.169 34.769 24.110 1.00 0.00 H new ATOM 100 N ARG A 7 27.271 29.405 28.944 1.00 0.00 N ATOM 101 CA ARG A 7 28.077 28.164 28.886 1.00 0.00 C ATOM 102 C ARG A 7 27.731 27.315 27.661 1.00 0.00 C ATOM 103 O ARG A 7 28.618 26.710 27.057 1.00 0.00 O ATOM 104 CB ARG A 7 27.914 27.373 30.192 1.00 0.00 C ATOM 105 CG ARG A 7 28.811 26.120 30.252 1.00 0.00 C ATOM 106 CD ARG A 7 29.434 25.924 31.638 1.00 0.00 C ATOM 107 NE ARG A 7 30.471 26.942 31.872 1.00 0.00 N ATOM 108 CZ ARG A 7 31.031 27.284 33.013 1.00 0.00 C ATOM 109 NH1 ARG A 7 30.722 26.754 34.158 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 31.940 28.205 32.983 1.00 0.00 N ATOM 0 H ARG A 7 26.663 29.460 29.761 1.00 0.00 H new ATOM 0 HA ARG A 7 29.126 28.442 28.779 1.00 0.00 H new ATOM 0 HB2 ARG A 7 28.149 28.022 31.036 1.00 0.00 H new ATOM 0 HB3 ARG A 7 26.872 27.073 30.301 1.00 0.00 H new ATOM 0 HG2 ARG A 7 28.222 25.240 29.992 1.00 0.00 H new ATOM 0 HG3 ARG A 7 29.603 26.205 29.508 1.00 0.00 H new ATOM 0 HD2 ARG A 7 28.663 25.995 32.406 1.00 0.00 H new ATOM 0 HD3 ARG A 7 29.868 24.927 31.713 1.00 0.00 H new ATOM 0 HE ARG A 7 30.796 27.445 31.047 1.00 0.00 H new ATOM 0 HH11 ARG A 7 30.007 26.028 34.208 1.00 0.00 H new ATOM 0 HH12 ARG A 7 31.194 27.064 35.007 1.00 0.00 H new ATOM 0 HH21 ARG A 7 32.199 28.638 32.096 1.00 0.00 H new ATOM 0 HH22 ARG A 7 32.398 28.498 33.846 1.00 0.00 H new ATOM 124 N CYS A 8 26.459 27.297 27.273 1.00 0.00 N ATOM 125 CA CYS A 8 26.013 26.701 26.011 1.00 0.00 C ATOM 126 C CYS A 8 26.661 27.375 24.784 1.00 0.00 C ATOM 127 O CYS A 8 27.307 26.700 23.981 1.00 0.00 O ATOM 128 CB CYS A 8 24.478 26.754 25.972 1.00 0.00 C ATOM 129 SG CYS A 8 23.701 26.113 24.470 1.00 0.00 S ATOM 0 H CYS A 8 25.702 27.697 27.827 1.00 0.00 H new ATOM 0 HA CYS A 8 26.338 25.662 25.963 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.093 26.194 26.824 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.166 27.790 26.105 1.00 0.00 H new ATOM 134 N GLU A 9 26.560 28.702 24.669 1.00 0.00 N ATOM 135 CA GLU A 9 27.113 29.478 23.550 1.00 0.00 C ATOM 136 C GLU A 9 28.647 29.409 23.474 1.00 0.00 C ATOM 137 O GLU A 9 29.192 29.144 22.400 1.00 0.00 O ATOM 138 CB GLU A 9 26.671 30.948 23.679 1.00 0.00 C ATOM 139 CG GLU A 9 25.186 31.160 23.345 1.00 0.00 C ATOM 140 CD GLU A 9 24.727 32.600 23.627 1.00 0.00 C ATOM 141 OE1 GLU A 9 23.962 33.159 22.799 1.00 0.00 O ATOM 142 OE2 GLU A 9 25.128 33.204 24.647 1.00 0.00 O1- ATOM 0 H GLU A 9 26.084 29.280 25.362 1.00 0.00 H new ATOM 0 HA GLU A 9 26.727 29.037 22.631 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.862 31.291 24.696 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.278 31.564 23.016 1.00 0.00 H new ATOM 0 HG2 GLU A 9 25.015 30.925 22.295 1.00 0.00 H new ATOM 0 HG3 GLU A 9 24.581 30.467 23.930 1.00 0.00 H new ATOM 149 N LEU A 10 29.346 29.604 24.597 1.00 0.00 N ATOM 150 CA LEU A 10 30.812 29.627 24.686 1.00 0.00 C ATOM 151 C LEU A 10 31.415 28.277 24.291 1.00 0.00 C ATOM 152 O LEU A 10 32.382 28.240 23.527 1.00 0.00 O ATOM 153 CB LEU A 10 31.244 30.001 26.125 1.00 0.00 C ATOM 154 CG LEU A 10 31.524 31.489 26.412 1.00 0.00 C ATOM 155 CD1 LEU A 10 32.819 31.936 25.739 1.00 0.00 C ATOM 156 CD2 LEU A 10 30.420 32.446 25.968 1.00 0.00 C ATOM 0 H LEU A 10 28.894 29.755 25.499 1.00 0.00 H new ATOM 0 HA LEU A 10 31.184 30.377 23.988 1.00 0.00 H new ATOM 0 HB2 LEU A 10 30.465 29.666 26.810 1.00 0.00 H new ATOM 0 HB3 LEU A 10 32.144 29.435 26.365 1.00 0.00 H new ATOM 0 HG LEU A 10 31.591 31.543 27.499 1.00 0.00 H new ATOM 0 HD11 LEU A 10 32.997 32.990 25.955 1.00 0.00 H new ATOM 0 HD12 LEU A 10 33.650 31.342 26.119 1.00 0.00 H new ATOM 0 HD13 LEU A 10 32.736 31.796 24.661 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.706 33.469 26.211 1.00 0.00 H new ATOM 0 HD22 LEU A 10 30.272 32.357 24.892 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.493 32.196 26.484 1.00 0.00 H new ATOM 168 N SER A 11 30.840 27.163 24.763 1.00 0.00 N ATOM 169 CA SER A 11 31.339 25.823 24.418 1.00 0.00 C ATOM 170 C SER A 11 31.275 25.562 22.911 1.00 0.00 C ATOM 171 O SER A 11 32.182 24.946 22.348 1.00 0.00 O ATOM 172 CB SER A 11 30.528 24.775 25.176 1.00 0.00 C ATOM 173 OG SER A 11 30.918 23.459 24.831 1.00 0.00 O ATOM 0 H SER A 11 30.031 27.162 25.384 1.00 0.00 H new ATOM 0 HA SER A 11 32.388 25.761 24.709 1.00 0.00 H new ATOM 0 HB2 SER A 11 30.655 24.923 26.248 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.468 24.909 24.959 1.00 0.00 H new ATOM 0 HG SER A 11 30.379 22.815 25.336 1.00 0.00 H new ATOM 179 N CYS A 12 30.244 26.081 22.239 1.00 0.00 N ATOM 180 CA CYS A 12 30.069 25.895 20.801 1.00 0.00 C ATOM 181 C CYS A 12 30.764 26.962 19.948 1.00 0.00 C ATOM 182 O CYS A 12 31.097 26.696 18.794 1.00 0.00 O ATOM 183 CB CYS A 12 28.585 25.843 20.484 1.00 0.00 C ATOM 184 SG CYS A 12 27.663 24.555 21.360 1.00 0.00 S ATOM 0 H CYS A 12 29.511 26.639 22.677 1.00 0.00 H new ATOM 0 HA CYS A 12 30.551 24.953 20.539 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.143 26.811 20.722 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.463 25.691 19.412 1.00 0.00 H new ATOM 189 N ARG A 13 31.056 28.148 20.496 1.00 0.00 N ATOM 190 CA ARG A 13 31.870 29.165 19.808 1.00 0.00 C ATOM 191 C ARG A 13 33.303 28.680 19.568 1.00 0.00 C ATOM 192 O ARG A 13 33.885 28.987 18.527 1.00 0.00 O ATOM 193 CB ARG A 13 31.826 30.491 20.578 1.00 0.00 C ATOM 194 CG ARG A 13 32.476 31.607 19.743 1.00 0.00 C ATOM 195 CD ARG A 13 32.221 32.992 20.331 1.00 0.00 C ATOM 196 NE ARG A 13 32.910 33.170 21.616 1.00 0.00 N ATOM 197 CZ ARG A 13 32.969 34.283 22.313 1.00 0.00 C ATOM 198 NH1 ARG A 13 32.375 35.370 21.924 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 33.649 34.288 23.417 1.00 0.00 N ATOM 0 H ARG A 13 30.738 28.431 21.423 1.00 0.00 H new ATOM 0 HA ARG A 13 31.440 29.338 18.822 1.00 0.00 H new ATOM 0 HB2 ARG A 13 30.793 30.753 20.809 1.00 0.00 H new ATOM 0 HB3 ARG A 13 32.348 30.386 21.529 1.00 0.00 H new ATOM 0 HG2 ARG A 13 33.550 31.433 19.681 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.088 31.569 18.725 1.00 0.00 H new ATOM 0 HD2 ARG A 13 32.558 33.754 19.628 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.150 33.138 20.469 1.00 0.00 H new ATOM 0 HE ARG A 13 33.386 32.355 22.003 1.00 0.00 H new ATOM 0 HH11 ARG A 13 31.843 35.377 21.054 1.00 0.00 H new ATOM 0 HH12 ARG A 13 32.441 36.217 22.488 1.00 0.00 H new ATOM 0 HH21 ARG A 13 34.124 33.440 23.727 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.709 35.140 23.975 1.00 0.00 H new ATOM 213 N SER A 14 33.833 27.825 20.446 1.00 0.00 N ATOM 214 CA SER A 14 35.102 27.106 20.224 1.00 0.00 C ATOM 215 C SER A 14 35.071 26.185 18.988 1.00 0.00 C ATOM 216 O SER A 14 36.129 25.861 18.443 1.00 0.00 O ATOM 217 CB SER A 14 35.460 26.286 21.469 1.00 0.00 C ATOM 218 OG SER A 14 35.503 27.142 22.596 1.00 0.00 O ATOM 0 H SER A 14 33.394 27.606 21.340 1.00 0.00 H new ATOM 0 HA SER A 14 35.862 27.864 20.035 1.00 0.00 H new ATOM 0 HB2 SER A 14 34.723 25.498 21.624 1.00 0.00 H new ATOM 0 HB3 SER A 14 36.425 25.797 21.332 1.00 0.00 H new ATOM 0 HG SER A 14 35.730 26.621 23.394 1.00 0.00 H new ATOM 224 N LEU A 15 33.870 25.817 18.520 1.00 0.00 N ATOM 225 CA LEU A 15 33.571 25.008 17.327 1.00 0.00 C ATOM 226 C LEU A 15 32.984 25.845 16.162 1.00 0.00 C ATOM 227 O LEU A 15 32.601 25.298 15.125 1.00 0.00 O ATOM 228 CB LEU A 15 32.588 23.882 17.726 1.00 0.00 C ATOM 229 CG LEU A 15 32.933 23.096 19.005 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.785 22.150 19.354 1.00 0.00 C ATOM 231 CD2 LEU A 15 34.214 22.284 18.850 1.00 0.00 C ATOM 0 H LEU A 15 33.016 26.098 19.002 1.00 0.00 H new ATOM 0 HA LEU A 15 34.509 24.590 16.961 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.598 24.321 17.851 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.522 23.176 16.898 1.00 0.00 H new ATOM 0 HG LEU A 15 33.086 23.823 19.803 1.00 0.00 H new ATOM 0 HD11 LEU A 15 32.033 21.596 20.259 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.875 22.727 19.519 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.627 21.451 18.533 1.00 0.00 H new ATOM 0 HD21 LEU A 15 34.418 21.746 19.776 1.00 0.00 H new ATOM 0 HD22 LEU A 15 34.096 21.571 18.034 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.045 22.954 18.629 1.00 0.00 H new ATOM 243 N GLY A 16 32.863 27.168 16.333 1.00 0.00 N ATOM 244 CA GLY A 16 32.313 28.094 15.336 1.00 0.00 C ATOM 245 C GLY A 16 30.786 28.053 15.163 1.00 0.00 C ATOM 246 O GLY A 16 30.309 28.231 14.041 1.00 0.00 O ATOM 0 H GLY A 16 33.153 27.636 17.192 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.603 29.109 15.610 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.776 27.879 14.373 1.00 0.00 H new ATOM 250 N LEU A 17 30.016 27.779 16.227 1.00 0.00 N ATOM 251 CA LEU A 17 28.543 27.704 16.188 1.00 0.00 C ATOM 252 C LEU A 17 27.876 28.703 17.151 1.00 0.00 C ATOM 253 O LEU A 17 28.373 28.940 18.255 1.00 0.00 O ATOM 254 CB LEU A 17 28.029 26.284 16.529 1.00 0.00 C ATOM 255 CG LEU A 17 28.895 25.077 16.160 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.292 23.787 16.709 1.00 0.00 C ATOM 257 CD2 LEU A 17 29.061 24.900 14.649 1.00 0.00 C ATOM 0 H LEU A 17 30.403 27.600 17.154 1.00 0.00 H new ATOM 0 HA LEU A 17 28.269 27.959 15.164 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.852 26.247 17.604 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.062 26.157 16.042 1.00 0.00 H new ATOM 0 HG LEU A 17 29.871 25.274 16.603 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.925 22.943 16.434 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.224 23.851 17.795 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.296 23.644 16.291 1.00 0.00 H new ATOM 0 HD21 LEU A 17 29.685 24.028 14.451 1.00 0.00 H new ATOM 0 HD22 LEU A 17 28.083 24.758 14.190 1.00 0.00 H new ATOM 0 HD23 LEU A 17 29.534 25.787 14.229 1.00 0.00 H new ATOM 269 N LEU A 18 26.701 29.210 16.771 1.00 0.00 N ATOM 270 CA LEU A 18 25.776 29.963 17.627 1.00 0.00 C ATOM 271 C LEU A 18 25.032 28.995 18.548 1.00 0.00 C ATOM 272 O LEU A 18 24.411 28.056 18.055 1.00 0.00 O ATOM 273 CB LEU A 18 24.708 30.654 16.760 1.00 0.00 C ATOM 274 CG LEU A 18 25.222 31.834 15.939 1.00 0.00 C ATOM 275 CD1 LEU A 18 24.229 32.155 14.821 1.00 0.00 C ATOM 276 CD2 LEU A 18 25.417 33.087 16.794 1.00 0.00 C ATOM 0 H LEU A 18 26.352 29.104 15.819 1.00 0.00 H new ATOM 0 HA LEU A 18 26.352 30.693 18.196 1.00 0.00 H new ATOM 0 HB2 LEU A 18 24.277 29.917 16.082 1.00 0.00 H new ATOM 0 HB3 LEU A 18 23.903 31.002 17.407 1.00 0.00 H new ATOM 0 HG LEU A 18 26.189 31.545 15.527 1.00 0.00 H new ATOM 0 HD11 LEU A 18 24.599 32.998 14.237 1.00 0.00 H new ATOM 0 HD12 LEU A 18 24.117 31.286 14.173 1.00 0.00 H new ATOM 0 HD13 LEU A 18 23.262 32.411 15.255 1.00 0.00 H new ATOM 0 HD21 LEU A 18 25.784 33.901 16.168 1.00 0.00 H new ATOM 0 HD22 LEU A 18 24.465 33.374 17.242 1.00 0.00 H new ATOM 0 HD23 LEU A 18 26.141 32.881 17.582 1.00 0.00 H new ATOM 288 N GLY A 19 25.044 29.219 19.860 1.00 0.00 N ATOM 289 CA GLY A 19 24.175 28.483 20.782 1.00 0.00 C ATOM 290 C GLY A 19 22.805 29.130 21.028 1.00 0.00 C ATOM 291 O GLY A 19 22.609 30.343 20.886 1.00 0.00 O ATOM 0 H GLY A 19 25.647 29.906 20.312 1.00 0.00 H new ATOM 0 HA2 GLY A 19 24.021 27.478 20.390 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.689 28.378 21.738 1.00 0.00 H new ATOM 295 N ALA A 20 21.858 28.294 21.441 1.00 0.00 N ATOM 296 CA ALA A 20 20.536 28.621 21.956 1.00 0.00 C ATOM 297 C ALA A 20 20.107 27.544 22.976 1.00 0.00 C ATOM 298 O ALA A 20 20.583 26.410 22.942 1.00 0.00 O ATOM 299 CB ALA A 20 19.549 28.730 20.785 1.00 0.00 C ATOM 0 H ALA A 20 22.010 27.286 21.422 1.00 0.00 H new ATOM 0 HA ALA A 20 20.550 29.582 22.471 1.00 0.00 H new ATOM 0 HB1 ALA A 20 18.558 28.975 21.166 1.00 0.00 H new ATOM 0 HB2 ALA A 20 19.879 29.513 20.103 1.00 0.00 H new ATOM 0 HB3 ALA A 20 19.509 27.779 20.253 1.00 0.00 H new ATOM 305 N CYS A 21 19.192 27.886 23.880 1.00 0.00 N ATOM 306 CA CYS A 21 18.605 26.942 24.837 1.00 0.00 C ATOM 307 C CYS A 21 17.067 26.955 24.816 1.00 0.00 C ATOM 308 O CYS A 21 16.430 27.989 25.042 1.00 0.00 O ATOM 309 CB CYS A 21 19.194 27.154 26.235 1.00 0.00 C ATOM 310 SG CYS A 21 18.730 25.853 27.408 1.00 0.00 S ATOM 0 H CYS A 21 18.831 28.836 23.972 1.00 0.00 H new ATOM 0 HA CYS A 21 18.879 25.935 24.523 1.00 0.00 H new ATOM 0 HB2 CYS A 21 20.281 27.198 26.162 1.00 0.00 H new ATOM 0 HB3 CYS A 21 18.861 28.118 26.620 1.00 0.00 H new ATOM 0 HG CYS A 21 19.267 26.101 28.566 1.00 0.00 H new ATOM 315 N ILE A 22 16.480 25.787 24.544 1.00 0.00 N ATOM 316 CA ILE A 22 15.035 25.546 24.442 1.00 0.00 C ATOM 317 C ILE A 22 14.545 25.023 25.799 1.00 0.00 C ATOM 318 O ILE A 22 14.660 23.828 26.083 1.00 0.00 O ATOM 319 CB ILE A 22 14.747 24.569 23.271 1.00 0.00 C ATOM 320 CG1 ILE A 22 15.261 25.144 21.927 1.00 0.00 C ATOM 321 CG2 ILE A 22 13.241 24.265 23.174 1.00 0.00 C ATOM 322 CD1 ILE A 22 15.141 24.183 20.736 1.00 0.00 C ATOM 0 H ILE A 22 17.025 24.940 24.380 1.00 0.00 H new ATOM 0 HA ILE A 22 14.490 26.463 24.216 1.00 0.00 H new ATOM 0 HB ILE A 22 15.280 23.640 23.474 1.00 0.00 H new ATOM 0 HG12 ILE A 22 14.706 26.055 21.700 1.00 0.00 H new ATOM 0 HG13 ILE A 22 16.307 25.428 22.044 1.00 0.00 H new ATOM 0 HG21 ILE A 22 13.061 23.578 22.347 1.00 0.00 H new ATOM 0 HG22 ILE A 22 12.901 23.810 24.104 1.00 0.00 H new ATOM 0 HG23 ILE A 22 12.693 25.192 23.002 1.00 0.00 H new ATOM 0 HD11 ILE A 22 15.524 24.667 19.838 1.00 0.00 H new ATOM 0 HD12 ILE A 22 15.719 23.281 20.936 1.00 0.00 H new ATOM 0 HD13 ILE A 22 14.094 23.917 20.587 1.00 0.00 H new ATOM 334 N GLY A 23 14.060 25.924 26.662 1.00 0.00 N ATOM 335 CA GLY A 23 13.618 25.662 28.040 1.00 0.00 C ATOM 336 C GLY A 23 14.729 25.193 28.991 1.00 0.00 C ATOM 337 O GLY A 23 15.103 25.890 29.932 1.00 0.00 O ATOM 0 H GLY A 23 13.960 26.906 26.406 1.00 0.00 H new ATOM 0 HA2 GLY A 23 13.173 26.571 28.444 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.834 24.905 28.018 1.00 0.00 H new ATOM 341 N GLU A 24 15.262 24.000 28.756 1.00 0.00 N ATOM 342 CA GLU A 24 16.321 23.344 29.536 1.00 0.00 C ATOM 343 C GLU A 24 17.359 22.620 28.651 1.00 0.00 C ATOM 344 O GLU A 24 18.378 22.150 29.158 1.00 0.00 O ATOM 345 CB GLU A 24 15.665 22.377 30.542 1.00 0.00 C ATOM 346 CG GLU A 24 15.033 21.152 29.855 1.00 0.00 C ATOM 347 CD GLU A 24 14.050 20.390 30.753 1.00 0.00 C ATOM 348 OE1 GLU A 24 14.143 19.138 30.803 1.00 0.00 O ATOM 349 OE2 GLU A 24 13.096 20.996 31.306 1.00 0.00 O1- ATOM 0 H GLU A 24 14.953 23.426 27.972 1.00 0.00 H new ATOM 0 HA GLU A 24 16.881 24.112 30.070 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.414 22.041 31.260 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.899 22.909 31.106 1.00 0.00 H new ATOM 0 HG2 GLU A 24 14.513 21.478 28.954 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.825 20.474 29.538 1.00 0.00 H new ATOM 356 N GLU A 25 17.117 22.512 27.340 1.00 0.00 N ATOM 357 CA GLU A 25 17.992 21.825 26.387 1.00 0.00 C ATOM 358 C GLU A 25 18.849 22.822 25.597 1.00 0.00 C ATOM 359 O GLU A 25 18.325 23.626 24.825 1.00 0.00 O ATOM 360 CB GLU A 25 17.137 20.970 25.443 1.00 0.00 C ATOM 361 CG GLU A 25 17.960 20.244 24.371 1.00 0.00 C ATOM 362 CD GLU A 25 17.160 19.129 23.688 1.00 0.00 C ATOM 363 OE1 GLU A 25 15.986 19.341 23.305 1.00 0.00 O ATOM 364 OE2 GLU A 25 17.708 18.006 23.554 1.00 0.00 O1- ATOM 0 H GLU A 25 16.286 22.910 26.903 1.00 0.00 H new ATOM 0 HA GLU A 25 18.676 21.180 26.938 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.586 20.234 26.029 1.00 0.00 H new ATOM 0 HB3 GLU A 25 16.399 21.607 24.955 1.00 0.00 H new ATOM 0 HG2 GLU A 25 18.293 20.962 23.622 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.855 19.821 24.827 1.00 0.00 H new ATOM 371 N CYS A 26 20.168 22.745 25.759 1.00 0.00 N ATOM 372 CA CYS A 26 21.123 23.490 24.933 1.00 0.00 C ATOM 373 C CYS A 26 21.290 22.826 23.557 1.00 0.00 C ATOM 374 O CYS A 26 21.415 21.600 23.459 1.00 0.00 O ATOM 375 CB CYS A 26 22.461 23.603 25.679 1.00 0.00 C ATOM 376 SG CYS A 26 23.900 24.106 24.689 1.00 0.00 S ATOM 0 H CYS A 26 20.609 22.162 26.470 1.00 0.00 H new ATOM 0 HA CYS A 26 20.742 24.496 24.755 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.339 24.319 26.492 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.681 22.637 26.134 1.00 0.00 H new ATOM 381 N LYS A 27 21.343 23.644 22.501 1.00 0.00 N ATOM 382 CA LYS A 27 21.690 23.271 21.120 1.00 0.00 C ATOM 383 C LYS A 27 22.568 24.372 20.513 1.00 0.00 C ATOM 384 O LYS A 27 22.488 25.529 20.924 1.00 0.00 O ATOM 385 CB LYS A 27 20.414 23.076 20.271 1.00 0.00 C ATOM 386 CG LYS A 27 19.433 21.994 20.759 1.00 0.00 C ATOM 387 CD LYS A 27 19.922 20.566 20.480 1.00 0.00 C ATOM 388 CE LYS A 27 19.746 20.195 19.002 1.00 0.00 C ATOM 389 NZ LYS A 27 20.001 18.757 18.755 1.00 0.00 N1+ ATOM 0 H LYS A 27 21.134 24.639 22.588 1.00 0.00 H new ATOM 0 HA LYS A 27 22.236 22.328 21.128 1.00 0.00 H new ATOM 0 HB2 LYS A 27 19.882 24.027 20.228 1.00 0.00 H new ATOM 0 HB3 LYS A 27 20.714 22.832 19.252 1.00 0.00 H new ATOM 0 HG2 LYS A 27 19.273 22.114 21.831 1.00 0.00 H new ATOM 0 HG3 LYS A 27 18.468 22.142 20.274 1.00 0.00 H new ATOM 0 HD2 LYS A 27 20.973 20.479 20.756 1.00 0.00 H new ATOM 0 HD3 LYS A 27 19.369 19.862 21.102 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.733 20.443 18.684 1.00 0.00 H new ATOM 0 HE3 LYS A 27 20.426 20.793 18.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 19.871 18.550 17.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 20.976 18.524 19.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 19.336 18.185 19.314 1.00 0.00 H new ATOM 403 N CYS A 28 23.385 24.047 19.514 1.00 0.00 N ATOM 404 CA CYS A 28 24.169 25.045 18.785 1.00 0.00 C ATOM 405 C CYS A 28 24.308 24.706 17.289 1.00 0.00 C ATOM 406 O CYS A 28 24.324 23.532 16.913 1.00 0.00 O ATOM 407 CB CYS A 28 25.497 25.275 19.506 1.00 0.00 C ATOM 408 SG CYS A 28 26.482 23.814 19.889 1.00 0.00 S ATOM 0 H CYS A 28 23.523 23.091 19.187 1.00 0.00 H new ATOM 0 HA CYS A 28 23.634 25.995 18.787 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.104 25.942 18.894 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.290 25.799 20.439 1.00 0.00 H new ATOM 413 N VAL A 29 24.393 25.734 16.435 1.00 0.00 N ATOM 414 CA VAL A 29 24.256 25.639 14.966 1.00 0.00 C ATOM 415 C VAL A 29 25.177 26.611 14.196 1.00 0.00 C ATOM 416 O VAL A 29 25.553 27.648 14.745 1.00 0.00 O ATOM 417 CB VAL A 29 22.790 25.883 14.543 1.00 0.00 C ATOM 418 CG1 VAL A 29 21.816 24.889 15.189 1.00 0.00 C ATOM 419 CG2 VAL A 29 22.296 27.305 14.845 1.00 0.00 C ATOM 0 H VAL A 29 24.564 26.688 16.752 1.00 0.00 H new ATOM 0 HA VAL A 29 24.565 24.627 14.703 1.00 0.00 H new ATOM 0 HB VAL A 29 22.799 25.737 13.463 1.00 0.00 H new ATOM 0 HG11 VAL A 29 20.801 25.107 14.857 1.00 0.00 H new ATOM 0 HG12 VAL A 29 22.084 23.874 14.896 1.00 0.00 H new ATOM 0 HG13 VAL A 29 21.870 24.979 16.274 1.00 0.00 H new ATOM 0 HG21 VAL A 29 21.260 27.406 14.522 1.00 0.00 H new ATOM 0 HG22 VAL A 29 22.363 27.493 15.917 1.00 0.00 H new ATOM 0 HG23 VAL A 29 22.915 28.026 14.311 1.00 0.00 H new ATOM 429 N PRO A 30 25.558 26.324 12.932 1.00 0.00 N ATOM 430 CA PRO A 30 26.467 27.172 12.149 1.00 0.00 C ATOM 431 C PRO A 30 26.019 28.635 11.954 1.00 0.00 C ATOM 432 O PRO A 30 24.818 28.927 11.873 1.00 0.00 O ATOM 433 CB PRO A 30 26.611 26.462 10.797 1.00 0.00 C ATOM 434 CG PRO A 30 26.398 24.994 11.147 1.00 0.00 C ATOM 435 CD PRO A 30 25.306 25.080 12.211 1.00 0.00 C ATOM 0 HA PRO A 30 27.404 27.277 12.695 1.00 0.00 H new ATOM 0 HB2 PRO A 30 25.873 26.815 10.077 1.00 0.00 H new ATOM 0 HB3 PRO A 30 27.593 26.632 10.356 1.00 0.00 H new ATOM 0 HG2 PRO A 30 26.081 24.410 10.283 1.00 0.00 H new ATOM 0 HG3 PRO A 30 27.306 24.529 11.530 1.00 0.00 H new ATOM 0 HD2 PRO A 30 24.315 25.084 11.757 1.00 0.00 H new ATOM 0 HD3 PRO A 30 25.345 24.223 12.883 1.00 0.00 H new ATOM 443 N TYR A 31 27.000 29.541 11.819 1.00 0.00 N ATOM 444 CA TYR A 31 26.824 30.968 11.485 1.00 0.00 C ATOM 445 C TYR A 31 26.196 31.178 10.105 1.00 0.00 C ATOM 446 O TYR A 31 25.219 31.958 10.017 1.00 0.00 O ATOM 447 CB TYR A 31 28.174 31.713 11.551 1.00 0.00 C ATOM 448 CG TYR A 31 28.823 31.842 12.919 1.00 0.00 C ATOM 449 CD1 TYR A 31 30.119 31.338 13.142 1.00 0.00 C ATOM 450 CD2 TYR A 31 28.166 32.545 13.945 1.00 0.00 C ATOM 451 CE1 TYR A 31 30.741 31.508 14.395 1.00 0.00 C ATOM 452 CE2 TYR A 31 28.776 32.700 15.207 1.00 0.00 C ATOM 453 CZ TYR A 31 30.065 32.174 15.437 1.00 0.00 C ATOM 454 OH TYR A 31 30.673 32.334 16.641 1.00 0.00 O ATOM 455 OXT TYR A 31 26.667 30.557 9.120 1.00 0.00 O1- ATOM 0 H TYR A 31 27.981 29.291 11.945 1.00 0.00 H new ATOM 0 HA TYR A 31 26.138 31.375 12.228 1.00 0.00 H new ATOM 0 HB2 TYR A 31 28.875 31.204 10.890 1.00 0.00 H new ATOM 0 HB3 TYR A 31 28.028 32.716 11.149 1.00 0.00 H new ATOM 0 HD1 TYR A 31 30.638 30.819 12.350 1.00 0.00 H new ATOM 0 HD2 TYR A 31 27.189 32.968 13.765 1.00 0.00 H new ATOM 0 HE1 TYR A 31 31.738 31.127 14.557 1.00 0.00 H new ATOM 0 HE2 TYR A 31 28.257 33.221 15.997 1.00 0.00 H new ATOM 0 HH TYR A 31 30.073 32.814 17.249 1.00 0.00 H new