USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 155 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 7 CYS SG : rot 180:sc= -0.938 USER MOD Set 1.2: A 10 CYS SG : rot -139:sc= -5.52! USER MOD Set 1.3: A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= -2.71! C(o=-2.7!,f=-4.9!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -144:sc= -0.0972 (180deg=-1.18) USER MOD Single : A 21 CYS SG : rot -139:sc= -4.76! USER MOD Single : A 26 THR OG1 : rot 130:sc= 0.482 USER MOD ----------------------------------------------------------------- ATOM 51 N TRP A 5 -3.889 -3.819 5.693 1.00 0.00 N ATOM 52 CA TRP A 5 -2.534 -4.231 6.150 1.00 0.00 C ATOM 53 C TRP A 5 -1.629 -3.006 6.299 1.00 0.00 C ATOM 54 O TRP A 5 -1.820 -1.995 5.651 1.00 0.00 O ATOM 55 CB TRP A 5 -2.009 -5.166 5.058 1.00 0.00 C ATOM 56 CG TRP A 5 -1.698 -4.385 3.819 1.00 0.00 C ATOM 57 CD1 TRP A 5 -2.567 -4.145 2.810 1.00 0.00 C ATOM 58 CD2 TRP A 5 -0.448 -3.746 3.432 1.00 0.00 C ATOM 59 NE1 TRP A 5 -1.926 -3.404 1.835 1.00 0.00 N ATOM 60 CE2 TRP A 5 -0.627 -3.131 2.171 1.00 0.00 C ATOM 61 CE3 TRP A 5 0.810 -3.636 4.041 1.00 0.00 C ATOM 62 CZ2 TRP A 5 0.398 -2.438 1.538 1.00 0.00 C ATOM 63 CZ3 TRP A 5 1.844 -2.938 3.403 1.00 0.00 C ATOM 64 CH2 TRP A 5 1.637 -2.340 2.156 1.00 0.00 C ATOM 0 HA TRP A 5 -2.559 -4.722 7.123 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -1.114 -5.680 5.408 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.751 -5.933 4.837 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.594 -4.478 2.773 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.368 -3.097 0.968 1.00 0.00 H new ATOM 0 HE3 TRP A 5 0.983 -4.091 5.005 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 0.232 -1.980 0.574 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 2.810 -2.861 3.879 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.440 -1.802 1.674 1.00 0.00 H new ATOM 75 N ASP A 6 -0.649 -3.090 7.152 1.00 0.00 N ATOM 76 CA ASP A 6 0.268 -1.936 7.349 1.00 0.00 C ATOM 77 C ASP A 6 1.721 -2.409 7.324 1.00 0.00 C ATOM 78 O ASP A 6 2.033 -3.514 7.723 1.00 0.00 O ATOM 79 CB ASP A 6 -0.095 -1.371 8.725 1.00 0.00 C ATOM 80 CG ASP A 6 0.086 -2.452 9.796 1.00 0.00 C ATOM 81 OD1 ASP A 6 0.331 -3.588 9.428 1.00 0.00 O ATOM 82 OD2 ASP A 6 -0.030 -2.124 10.964 1.00 0.00 O ATOM 0 H ASP A 6 -0.443 -3.910 7.723 1.00 0.00 H new ATOM 0 HA ASP A 6 0.166 -1.186 6.564 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.536 -0.512 8.953 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.126 -1.018 8.723 1.00 0.00 H new ATOM 87 N CYS A 7 2.617 -1.584 6.861 1.00 0.00 N ATOM 88 CA CYS A 7 4.047 -1.995 6.816 1.00 0.00 C ATOM 89 C CYS A 7 4.698 -1.767 8.182 1.00 0.00 C ATOM 90 O CYS A 7 4.975 -0.648 8.570 1.00 0.00 O ATOM 91 CB CYS A 7 4.681 -1.095 5.755 1.00 0.00 C ATOM 92 SG CYS A 7 6.318 -1.725 5.320 1.00 0.00 S ATOM 0 H CYS A 7 2.422 -0.645 6.513 1.00 0.00 H new ATOM 0 HA CYS A 7 4.173 -3.051 6.577 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.047 -1.059 4.869 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.761 -0.075 6.131 1.00 0.00 H new ATOM 0 HG CYS A 7 6.852 -0.958 4.416 1.00 0.00 H new ATOM 97 N ASP A 8 4.946 -2.822 8.912 1.00 0.00 N ATOM 98 CA ASP A 8 5.583 -2.664 10.260 1.00 0.00 C ATOM 99 C ASP A 8 7.054 -2.263 10.106 1.00 0.00 C ATOM 100 O ASP A 8 7.672 -1.772 11.029 1.00 0.00 O ATOM 101 CB ASP A 8 5.474 -4.032 10.951 1.00 0.00 C ATOM 102 CG ASP A 8 4.021 -4.509 10.913 1.00 0.00 C ATOM 103 OD1 ASP A 8 3.142 -3.665 10.876 1.00 0.00 O ATOM 104 OD2 ASP A 8 3.812 -5.712 10.921 1.00 0.00 O ATOM 0 H ASP A 8 4.738 -3.782 8.639 1.00 0.00 H new ATOM 0 HA ASP A 8 5.091 -1.886 10.843 1.00 0.00 H new ATOM 0 HB2 ASP A 8 6.119 -4.756 10.452 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.817 -3.958 11.983 1.00 0.00 H new ATOM 109 N THR A 9 7.618 -2.471 8.945 1.00 0.00 N ATOM 110 CA THR A 9 9.049 -2.110 8.725 1.00 0.00 C ATOM 111 C THR A 9 9.276 -0.609 8.928 1.00 0.00 C ATOM 112 O THR A 9 10.233 -0.197 9.550 1.00 0.00 O ATOM 113 CB THR A 9 9.334 -2.497 7.271 1.00 0.00 C ATOM 114 OG1 THR A 9 9.187 -3.902 7.112 1.00 0.00 O ATOM 115 CG2 THR A 9 10.754 -2.076 6.893 1.00 0.00 C ATOM 0 H THR A 9 7.147 -2.877 8.137 1.00 0.00 H new ATOM 0 HA THR A 9 9.706 -2.621 9.429 1.00 0.00 H new ATOM 0 HB THR A 9 8.626 -1.987 6.617 1.00 0.00 H new ATOM 0 HG1 THR A 9 9.368 -4.147 6.180 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.952 -2.353 5.858 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.856 -0.997 7.005 1.00 0.00 H new ATOM 0 HG23 THR A 9 11.468 -2.577 7.546 1.00 0.00 H new ATOM 123 N CYS A 10 8.413 0.213 8.400 1.00 0.00 N ATOM 124 CA CYS A 10 8.598 1.684 8.558 1.00 0.00 C ATOM 125 C CYS A 10 7.315 2.344 9.080 1.00 0.00 C ATOM 126 O CYS A 10 7.006 3.474 8.762 1.00 0.00 O ATOM 127 CB CYS A 10 8.954 2.175 7.157 1.00 0.00 C ATOM 128 SG CYS A 10 7.467 2.215 6.139 1.00 0.00 S ATOM 0 H CYS A 10 7.590 -0.068 7.867 1.00 0.00 H new ATOM 0 HA CYS A 10 9.371 1.934 9.285 1.00 0.00 H new ATOM 0 HB2 CYS A 10 9.398 3.169 7.210 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.698 1.517 6.708 1.00 0.00 H new ATOM 0 HG CYS A 10 7.745 1.777 4.947 1.00 0.00 H new ATOM 133 N LEU A 11 6.586 1.643 9.905 1.00 0.00 N ATOM 134 CA LEU A 11 5.327 2.199 10.497 1.00 0.00 C ATOM 135 C LEU A 11 4.481 2.964 9.464 1.00 0.00 C ATOM 136 O LEU A 11 4.273 4.156 9.581 1.00 0.00 O ATOM 137 CB LEU A 11 5.798 3.152 11.600 1.00 0.00 C ATOM 138 CG LEU A 11 4.589 3.663 12.387 1.00 0.00 C ATOM 139 CD1 LEU A 11 3.853 2.482 13.018 1.00 0.00 C ATOM 140 CD2 LEU A 11 5.063 4.610 13.491 1.00 0.00 C ATOM 0 H LEU A 11 6.810 0.693 10.201 1.00 0.00 H new ATOM 0 HA LEU A 11 4.687 1.398 10.868 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.489 2.638 12.268 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.341 3.990 11.163 1.00 0.00 H new ATOM 0 HG LEU A 11 3.917 4.193 11.712 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.992 2.847 13.578 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.515 1.803 12.235 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.526 1.952 13.692 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.202 4.974 14.052 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.735 4.077 14.163 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.589 5.454 13.045 1.00 0.00 H new ATOM 152 N VAL A 12 3.963 2.286 8.476 1.00 0.00 N ATOM 153 CA VAL A 12 3.095 2.974 7.469 1.00 0.00 C ATOM 154 C VAL A 12 1.834 2.145 7.215 1.00 0.00 C ATOM 155 O VAL A 12 1.892 0.941 7.068 1.00 0.00 O ATOM 156 CB VAL A 12 3.922 3.099 6.193 1.00 0.00 C ATOM 157 CG1 VAL A 12 2.996 3.474 5.033 1.00 0.00 C ATOM 158 CG2 VAL A 12 4.965 4.204 6.375 1.00 0.00 C ATOM 0 H VAL A 12 4.101 1.287 8.320 1.00 0.00 H new ATOM 0 HA VAL A 12 2.777 3.955 7.821 1.00 0.00 H new ATOM 0 HB VAL A 12 4.420 2.153 5.982 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.579 3.565 4.117 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.240 2.699 4.906 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.509 4.425 5.249 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.559 4.297 5.466 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.462 5.149 6.578 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.618 3.954 7.211 1.00 0.00 H new ATOM 168 N GLN A 13 0.694 2.778 7.171 1.00 0.00 N ATOM 169 CA GLN A 13 -0.570 2.022 6.933 1.00 0.00 C ATOM 170 C GLN A 13 -1.014 2.156 5.475 1.00 0.00 C ATOM 171 O GLN A 13 -0.922 3.212 4.881 1.00 0.00 O ATOM 172 CB GLN A 13 -1.597 2.675 7.859 1.00 0.00 C ATOM 173 CG GLN A 13 -2.952 1.985 7.683 1.00 0.00 C ATOM 174 CD GLN A 13 -4.001 2.686 8.550 1.00 0.00 C ATOM 175 OE1 GLN A 13 -4.259 3.861 8.379 1.00 0.00 O ATOM 176 NE2 GLN A 13 -4.623 2.009 9.475 1.00 0.00 N ATOM 0 H GLN A 13 0.582 3.785 7.289 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.450 0.956 7.129 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.269 2.598 8.896 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.685 3.737 7.631 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.253 2.014 6.636 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.876 0.935 7.964 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.406 1.023 9.618 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.326 2.466 10.055 1.00 0.00 H new ATOM 185 N ASN A 14 -1.518 1.098 4.901 1.00 0.00 N ATOM 186 CA ASN A 14 -1.995 1.175 3.488 1.00 0.00 C ATOM 187 C ASN A 14 -3.208 0.259 3.306 1.00 0.00 C ATOM 188 O ASN A 14 -3.140 -0.932 3.537 1.00 0.00 O ATOM 189 CB ASN A 14 -0.824 0.713 2.606 1.00 0.00 C ATOM 190 CG ASN A 14 -0.140 1.933 1.977 1.00 0.00 C ATOM 191 OD1 ASN A 14 -0.544 3.056 2.207 1.00 0.00 O ATOM 192 ND2 ASN A 14 0.883 1.758 1.182 1.00 0.00 N ATOM 0 H ASN A 14 -1.621 0.186 5.346 1.00 0.00 H new ATOM 0 HA ASN A 14 -2.302 2.186 3.218 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.107 0.149 3.202 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.186 0.044 1.825 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.341 2.563 0.756 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.223 0.816 0.988 1.00 0.00 H new ATOM 199 N LYS A 15 -4.319 0.811 2.903 1.00 0.00 N ATOM 200 CA LYS A 15 -5.543 -0.019 2.715 1.00 0.00 C ATOM 201 C LYS A 15 -5.380 -0.938 1.503 1.00 0.00 C ATOM 202 O LYS A 15 -4.376 -0.893 0.822 1.00 0.00 O ATOM 203 CB LYS A 15 -6.662 0.993 2.473 1.00 0.00 C ATOM 204 CG LYS A 15 -7.516 1.130 3.737 1.00 0.00 C ATOM 205 CD LYS A 15 -8.329 2.424 3.667 1.00 0.00 C ATOM 206 CE LYS A 15 -8.946 2.563 2.272 1.00 0.00 C ATOM 207 NZ LYS A 15 -9.993 3.613 2.414 1.00 0.00 N ATOM 0 H LYS A 15 -4.433 1.803 2.695 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.746 -0.661 3.572 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.239 1.960 2.202 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.282 0.671 1.637 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.184 0.274 3.832 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.878 1.136 4.621 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.113 2.415 4.424 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -7.689 3.280 3.881 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.196 2.851 1.536 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.377 1.620 1.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -10.460 3.764 1.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.697 3.308 3.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -9.553 4.501 2.728 1.00 0.00 H new ATOM 221 N PRO A 16 -6.383 -1.740 1.272 1.00 0.00 N ATOM 222 CA PRO A 16 -6.354 -2.677 0.124 1.00 0.00 C ATOM 223 C PRO A 16 -6.148 -1.897 -1.175 1.00 0.00 C ATOM 224 O PRO A 16 -5.575 -2.391 -2.127 1.00 0.00 O ATOM 225 CB PRO A 16 -7.737 -3.328 0.147 1.00 0.00 C ATOM 226 CG PRO A 16 -8.242 -3.125 1.540 1.00 0.00 C ATOM 227 CD PRO A 16 -7.622 -1.851 2.047 1.00 0.00 C ATOM 0 HA PRO A 16 -5.548 -3.408 0.185 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.401 -2.867 -0.584 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.678 -4.388 -0.100 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.330 -3.056 1.550 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.970 -3.967 2.176 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.276 -0.994 1.884 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -7.423 -1.900 3.117 1.00 0.00 H new ATOM 235 N GLU A 17 -6.612 -0.679 -1.217 1.00 0.00 N ATOM 236 CA GLU A 17 -6.449 0.147 -2.445 1.00 0.00 C ATOM 237 C GLU A 17 -4.963 0.415 -2.695 1.00 0.00 C ATOM 238 O GLU A 17 -4.502 0.430 -3.820 1.00 0.00 O ATOM 239 CB GLU A 17 -7.182 1.454 -2.135 1.00 0.00 C ATOM 240 CG GLU A 17 -8.685 1.186 -2.017 1.00 0.00 C ATOM 241 CD GLU A 17 -9.398 2.470 -1.587 1.00 0.00 C ATOM 242 OE1 GLU A 17 -8.724 3.474 -1.430 1.00 0.00 O ATOM 243 OE2 GLU A 17 -10.606 2.426 -1.416 1.00 0.00 O ATOM 0 H GLU A 17 -7.100 -0.218 -0.449 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.843 -0.342 -3.336 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.805 1.882 -1.206 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.993 2.184 -2.922 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.080 0.840 -2.972 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -8.869 0.394 -1.291 1.00 0.00 H new ATOM 250 N ALA A 18 -4.213 0.628 -1.651 1.00 0.00 N ATOM 251 CA ALA A 18 -2.757 0.897 -1.813 1.00 0.00 C ATOM 252 C ALA A 18 -2.092 -0.226 -2.613 1.00 0.00 C ATOM 253 O ALA A 18 -2.746 -1.106 -3.137 1.00 0.00 O ATOM 254 CB ALA A 18 -2.202 0.945 -0.388 1.00 0.00 C ATOM 0 H ALA A 18 -4.547 0.627 -0.687 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.568 1.823 -2.356 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.130 1.140 -0.421 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.698 1.740 0.169 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.382 -0.010 0.105 1.00 0.00 H new ATOM 260 N VAL A 19 -0.791 -0.201 -2.700 1.00 0.00 N ATOM 261 CA VAL A 19 -0.059 -1.258 -3.454 1.00 0.00 C ATOM 262 C VAL A 19 1.433 -1.138 -3.161 1.00 0.00 C ATOM 263 O VAL A 19 2.134 -2.121 -3.024 1.00 0.00 O ATOM 264 CB VAL A 19 -0.339 -0.986 -4.934 1.00 0.00 C ATOM 265 CG1 VAL A 19 -1.516 -1.848 -5.395 1.00 0.00 C ATOM 266 CG2 VAL A 19 -0.682 0.494 -5.130 1.00 0.00 C ATOM 0 H VAL A 19 -0.198 0.513 -2.277 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.376 -2.263 -3.174 1.00 0.00 H new ATOM 0 HB VAL A 19 0.546 -1.232 -5.521 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.717 -1.656 -6.449 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.271 -2.901 -5.259 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.400 -1.602 -4.806 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.881 0.685 -6.185 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.566 0.743 -4.543 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.156 1.108 -4.802 1.00 0.00 H new ATOM 276 N LYS A 20 1.917 0.067 -3.045 1.00 0.00 N ATOM 277 CA LYS A 20 3.359 0.266 -2.739 1.00 0.00 C ATOM 278 C LYS A 20 3.502 1.277 -1.599 1.00 0.00 C ATOM 279 O LYS A 20 3.210 2.448 -1.744 1.00 0.00 O ATOM 280 CB LYS A 20 3.991 0.792 -4.032 1.00 0.00 C ATOM 281 CG LYS A 20 3.818 -0.252 -5.136 1.00 0.00 C ATOM 282 CD LYS A 20 4.409 0.282 -6.443 1.00 0.00 C ATOM 283 CE LYS A 20 4.107 -0.702 -7.575 1.00 0.00 C ATOM 284 NZ LYS A 20 4.752 -1.977 -7.153 1.00 0.00 N ATOM 0 H LYS A 20 1.374 0.924 -3.149 1.00 0.00 H new ATOM 0 HA LYS A 20 3.849 -0.653 -2.417 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.521 1.731 -4.325 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.049 1.001 -3.875 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.314 -1.181 -4.853 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.761 -0.483 -5.270 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.986 1.260 -6.674 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.486 0.416 -6.340 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.033 -0.829 -7.713 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.511 -0.349 -8.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.136 -2.465 -7.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.524 -1.772 -6.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.047 -2.586 -6.690 1.00 0.00 H new ATOM 298 N CYS A 21 3.930 0.813 -0.463 1.00 0.00 N ATOM 299 CA CYS A 21 4.085 1.709 0.724 1.00 0.00 C ATOM 300 C CYS A 21 4.792 3.016 0.336 1.00 0.00 C ATOM 301 O CYS A 21 5.686 3.041 -0.472 1.00 0.00 O ATOM 302 CB CYS A 21 4.928 0.900 1.715 1.00 0.00 C ATOM 303 SG CYS A 21 4.788 1.621 3.360 1.00 0.00 S ATOM 0 H CYS A 21 4.184 -0.161 -0.299 1.00 0.00 H new ATOM 0 HA CYS A 21 3.124 2.002 1.147 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.592 -0.137 1.732 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.971 0.892 1.398 1.00 0.00 H new ATOM 0 HG CYS A 21 5.952 1.612 3.938 1.00 0.00 H new ATOM 308 N VAL A 22 4.370 4.115 0.892 1.00 0.00 N ATOM 309 CA VAL A 22 5.002 5.422 0.538 1.00 0.00 C ATOM 310 C VAL A 22 6.442 5.514 1.060 1.00 0.00 C ATOM 311 O VAL A 22 7.331 5.986 0.381 1.00 0.00 O ATOM 312 CB VAL A 22 4.133 6.472 1.224 1.00 0.00 C ATOM 313 CG1 VAL A 22 4.741 7.859 1.003 1.00 0.00 C ATOM 314 CG2 VAL A 22 2.721 6.433 0.635 1.00 0.00 C ATOM 0 H VAL A 22 3.615 4.169 1.576 1.00 0.00 H new ATOM 0 HA VAL A 22 5.059 5.555 -0.542 1.00 0.00 H new ATOM 0 HB VAL A 22 4.085 6.262 2.292 1.00 0.00 H new ATOM 0 HG11 VAL A 22 4.121 8.610 1.493 1.00 0.00 H new ATOM 0 HG12 VAL A 22 5.746 7.887 1.424 1.00 0.00 H new ATOM 0 HG13 VAL A 22 4.790 8.069 -0.065 1.00 0.00 H new ATOM 0 HG21 VAL A 22 2.101 7.183 1.126 1.00 0.00 H new ATOM 0 HG22 VAL A 22 2.767 6.643 -0.434 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.288 5.445 0.793 1.00 0.00 H new ATOM 324 N ALA A 23 6.665 5.100 2.276 1.00 0.00 N ATOM 325 CA ALA A 23 8.032 5.198 2.874 1.00 0.00 C ATOM 326 C ALA A 23 9.056 4.332 2.136 1.00 0.00 C ATOM 327 O ALA A 23 10.202 4.706 1.992 1.00 0.00 O ATOM 328 CB ALA A 23 7.861 4.690 4.303 1.00 0.00 C ATOM 0 H ALA A 23 5.956 4.695 2.888 1.00 0.00 H new ATOM 0 HA ALA A 23 8.410 6.219 2.817 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.820 4.727 4.819 1.00 0.00 H new ATOM 0 HB2 ALA A 23 7.141 5.318 4.829 1.00 0.00 H new ATOM 0 HB3 ALA A 23 7.499 3.662 4.283 1.00 0.00 H new ATOM 334 N CYS A 24 8.672 3.171 1.701 1.00 0.00 N ATOM 335 CA CYS A 24 9.656 2.280 1.013 1.00 0.00 C ATOM 336 C CYS A 24 9.021 1.508 -0.148 1.00 0.00 C ATOM 337 O CYS A 24 9.605 0.573 -0.663 1.00 0.00 O ATOM 338 CB CYS A 24 10.112 1.317 2.108 1.00 0.00 C ATOM 339 SG CYS A 24 8.717 0.278 2.613 1.00 0.00 S ATOM 0 H CYS A 24 7.727 2.796 1.788 1.00 0.00 H new ATOM 0 HA CYS A 24 10.474 2.849 0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 24 10.930 0.695 1.744 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.493 1.875 2.963 1.00 0.00 H new ATOM 0 HG CYS A 24 9.103 -0.544 3.543 1.00 0.00 H new ATOM 344 N GLU A 25 7.842 1.886 -0.563 1.00 0.00 N ATOM 345 CA GLU A 25 7.165 1.168 -1.691 1.00 0.00 C ATOM 346 C GLU A 25 7.311 -0.342 -1.515 1.00 0.00 C ATOM 347 O GLU A 25 8.068 -0.990 -2.209 1.00 0.00 O ATOM 348 CB GLU A 25 7.884 1.642 -2.955 1.00 0.00 C ATOM 349 CG GLU A 25 7.572 3.121 -3.192 1.00 0.00 C ATOM 350 CD GLU A 25 8.364 3.622 -4.400 1.00 0.00 C ATOM 351 OE1 GLU A 25 9.051 2.816 -5.007 1.00 0.00 O ATOM 352 OE2 GLU A 25 8.272 4.802 -4.698 1.00 0.00 O ATOM 0 H GLU A 25 7.313 2.664 -0.170 1.00 0.00 H new ATOM 0 HA GLU A 25 6.096 1.378 -1.735 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.959 1.498 -2.851 1.00 0.00 H new ATOM 0 HB3 GLU A 25 7.565 1.050 -3.812 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.504 3.255 -3.363 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.829 3.704 -2.308 1.00 0.00 H new ATOM 359 N THR A 26 6.593 -0.893 -0.577 1.00 0.00 N ATOM 360 CA THR A 26 6.671 -2.357 -0.318 1.00 0.00 C ATOM 361 C THR A 26 6.644 -3.136 -1.631 1.00 0.00 C ATOM 362 O THR A 26 6.158 -2.652 -2.635 1.00 0.00 O ATOM 363 CB THR A 26 5.427 -2.676 0.513 1.00 0.00 C ATOM 364 OG1 THR A 26 4.376 -1.796 0.143 1.00 0.00 O ATOM 365 CG2 THR A 26 5.740 -2.505 2.000 1.00 0.00 C ATOM 0 H THR A 26 5.948 -0.385 0.028 1.00 0.00 H new ATOM 0 HA THR A 26 7.593 -2.633 0.194 1.00 0.00 H new ATOM 0 HB THR A 26 5.123 -3.706 0.328 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.565 -2.314 -0.041 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.851 -2.733 2.588 1.00 0.00 H new ATOM 0 HG22 THR A 26 6.546 -3.183 2.283 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.047 -1.477 2.191 1.00 0.00 H new