USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 139 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.0755 X(o=0.075,f=-0.088) USER MOD Single : A 12 HIS : no HD1:sc= -2.34! C(o=-2.3!,f=-3.8!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -33:sc= 0.117 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0.218 X(o=0.22,f=0) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -2.106 4.547 0.213 1.00 0.00 N ATOM 11 CA CYS A 2 -2.349 3.150 -0.161 1.00 0.00 C ATOM 12 C CYS A 2 -3.293 2.518 0.847 1.00 0.00 C ATOM 13 O CYS A 2 -4.370 2.097 0.440 1.00 0.00 O ATOM 14 CB CYS A 2 -1.017 2.382 -0.220 1.00 0.00 C ATOM 15 SG CYS A 2 -0.414 2.380 -1.918 1.00 0.00 S ATOM 0 HA CYS A 2 -2.809 3.108 -1.148 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.284 2.848 0.439 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.156 1.360 0.131 1.00 0.00 H new ATOM 20 N CYS A 3 -2.943 2.486 2.142 1.00 0.00 N ATOM 21 CA CYS A 3 -3.930 2.291 3.187 1.00 0.00 C ATOM 22 C CYS A 3 -4.172 3.635 3.872 1.00 0.00 C ATOM 23 O CYS A 3 -4.530 3.682 5.047 1.00 0.00 O ATOM 24 CB CYS A 3 -3.424 1.191 4.115 1.00 0.00 C ATOM 25 SG CYS A 3 -3.134 -0.319 3.168 1.00 0.00 S ATOM 0 H CYS A 3 -1.986 2.593 2.478 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.896 1.959 2.806 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.502 1.509 4.602 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.153 1.003 4.903 1.00 0.00 H new ATOM 30 N GLY A 4 -4.030 4.722 3.095 1.00 0.00 N ATOM 31 CA GLY A 4 -4.647 6.010 3.380 1.00 0.00 C ATOM 32 C GLY A 4 -5.406 6.459 2.129 1.00 0.00 C ATOM 33 O GLY A 4 -4.987 6.128 1.021 1.00 0.00 O ATOM 0 H GLY A 4 -3.473 4.721 2.240 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.326 5.928 4.229 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.888 6.745 3.649 1.00 0.00 H new ATOM 37 N SER A 5 -6.512 7.197 2.299 1.00 0.00 N ATOM 38 CA SER A 5 -7.446 7.583 1.228 1.00 0.00 C ATOM 39 C SER A 5 -7.860 6.370 0.373 1.00 0.00 C ATOM 40 O SER A 5 -8.004 6.504 -0.842 1.00 0.00 O ATOM 41 CB SER A 5 -6.777 8.651 0.347 1.00 0.00 C ATOM 42 OG SER A 5 -6.296 9.710 1.148 1.00 0.00 O ATOM 0 H SER A 5 -6.791 7.553 3.213 1.00 0.00 H new ATOM 0 HA SER A 5 -8.352 7.985 1.681 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.955 8.207 -0.215 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.492 9.032 -0.382 1.00 0.00 H new ATOM 0 HG SER A 5 -5.870 10.384 0.578 1.00 0.00 H new ATOM 48 N TYR A 6 -8.036 5.191 0.990 1.00 0.00 N ATOM 49 CA TYR A 6 -8.290 3.927 0.303 1.00 0.00 C ATOM 50 C TYR A 6 -8.890 2.913 1.289 1.00 0.00 C ATOM 51 O TYR A 6 -8.800 3.121 2.499 1.00 0.00 O ATOM 52 CB TYR A 6 -6.960 3.410 -0.270 1.00 0.00 C ATOM 53 CG TYR A 6 -6.591 3.971 -1.634 1.00 0.00 C ATOM 54 CD1 TYR A 6 -7.463 3.817 -2.730 1.00 0.00 C ATOM 55 CD2 TYR A 6 -5.367 4.640 -1.815 1.00 0.00 C ATOM 56 CE1 TYR A 6 -7.126 4.354 -3.984 1.00 0.00 C ATOM 57 CE2 TYR A 6 -5.035 5.189 -3.065 1.00 0.00 C ATOM 58 CZ TYR A 6 -5.914 5.045 -4.151 1.00 0.00 C ATOM 59 OH TYR A 6 -5.585 5.573 -5.365 1.00 0.00 O ATOM 0 H TYR A 6 -8.004 5.094 2.005 1.00 0.00 H new ATOM 0 HA TYR A 6 -9.002 4.071 -0.509 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.161 3.647 0.433 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -7.009 2.323 -0.341 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -8.394 3.284 -2.606 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.678 4.732 -0.988 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -7.799 4.236 -4.820 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.104 5.722 -3.191 1.00 0.00 H new ATOM 0 HH TYR A 6 -4.714 6.018 -5.303 1.00 0.00 H new ATOM 69 N PRO A 7 -9.510 1.823 0.798 1.00 0.00 N ATOM 70 CA PRO A 7 -10.198 0.817 1.612 1.00 0.00 C ATOM 71 C PRO A 7 -9.211 -0.187 2.239 1.00 0.00 C ATOM 72 O PRO A 7 -8.027 0.106 2.398 1.00 0.00 O ATOM 73 CB PRO A 7 -11.240 0.202 0.671 1.00 0.00 C ATOM 74 CG PRO A 7 -10.342 0.109 -0.520 1.00 0.00 C ATOM 75 CD PRO A 7 -9.712 1.486 -0.601 1.00 0.00 C ATOM 0 HA PRO A 7 -10.692 1.238 2.488 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -11.613 -0.765 1.009 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -12.109 0.840 0.510 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -9.589 -0.669 -0.395 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -10.900 -0.130 -1.425 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -8.773 1.471 -1.154 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.365 2.202 -1.101 1.00 0.00 H new ATOM 83 N ASN A 8 -9.728 -1.359 2.627 1.00 0.00 N ATOM 84 CA ASN A 8 -9.030 -2.434 3.315 1.00 0.00 C ATOM 85 C ASN A 8 -9.694 -3.781 3.012 1.00 0.00 C ATOM 86 O ASN A 8 -9.778 -4.645 3.884 1.00 0.00 O ATOM 87 CB ASN A 8 -8.985 -2.125 4.824 1.00 0.00 C ATOM 88 CG ASN A 8 -7.647 -2.597 5.393 1.00 0.00 C ATOM 89 OD1 ASN A 8 -6.929 -1.823 6.020 1.00 0.00 O ATOM 90 ND2 ASN A 8 -7.271 -3.846 5.113 1.00 0.00 N ATOM 0 H ASN A 8 -10.707 -1.589 2.455 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.003 -2.504 2.957 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.108 -1.055 4.992 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.808 -2.625 5.335 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.360 -4.186 5.422 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.894 -4.461 4.590 1.00 0.00 H new ATOM 97 N ALA A 9 -10.082 -3.993 1.747 1.00 0.00 N ATOM 98 CA ALA A 9 -10.451 -5.311 1.237 1.00 0.00 C ATOM 99 C ALA A 9 -9.338 -6.324 1.507 1.00 0.00 C ATOM 100 O ALA A 9 -9.560 -7.377 2.101 1.00 0.00 O ATOM 101 CB ALA A 9 -10.740 -5.202 -0.266 1.00 0.00 C ATOM 0 H ALA A 9 -10.147 -3.250 1.051 1.00 0.00 H new ATOM 0 HA ALA A 9 -11.346 -5.662 1.750 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.016 -6.182 -0.655 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -11.560 -4.502 -0.429 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.849 -4.844 -0.783 1.00 0.00 H new ATOM 107 N ALA A 10 -8.134 -5.950 1.088 1.00 0.00 N ATOM 108 CA ALA A 10 -6.877 -6.623 1.383 1.00 0.00 C ATOM 109 C ALA A 10 -5.741 -5.597 1.364 1.00 0.00 C ATOM 110 O ALA A 10 -4.699 -5.824 0.751 1.00 0.00 O ATOM 111 CB ALA A 10 -6.647 -7.730 0.347 1.00 0.00 C ATOM 0 H ALA A 10 -8.003 -5.125 0.502 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.909 -7.079 2.372 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.707 -8.239 0.561 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.467 -8.447 0.393 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.603 -7.292 -0.650 1.00 0.00 H new ATOM 117 N CYS A 11 -5.949 -4.455 2.033 1.00 0.00 N ATOM 118 CA CYS A 11 -4.987 -3.366 2.045 1.00 0.00 C ATOM 119 C CYS A 11 -3.996 -3.553 3.196 1.00 0.00 C ATOM 120 O CYS A 11 -4.343 -3.406 4.367 1.00 0.00 O ATOM 121 CB CYS A 11 -5.708 -2.010 2.223 1.00 0.00 C ATOM 122 SG CYS A 11 -4.579 -0.683 1.751 1.00 0.00 S ATOM 0 H CYS A 11 -6.791 -4.269 2.578 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.455 -3.372 1.094 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.607 -1.977 1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.026 -1.885 3.258 1.00 0.00 H new ATOM 127 N HIS A 12 -2.742 -3.827 2.827 1.00 0.00 N ATOM 128 CA HIS A 12 -1.565 -3.495 3.613 1.00 0.00 C ATOM 129 C HIS A 12 -0.856 -2.431 2.766 1.00 0.00 C ATOM 130 O HIS A 12 -1.042 -2.413 1.547 1.00 0.00 O ATOM 131 CB HIS A 12 -0.689 -4.740 3.831 1.00 0.00 C ATOM 132 CG HIS A 12 0.200 -4.757 5.070 1.00 0.00 C ATOM 133 ND1 HIS A 12 1.586 -4.726 4.892 1.00 0.00 N ATOM 134 CD2 HIS A 12 -0.056 -4.784 6.431 1.00 0.00 C ATOM 135 CE1 HIS A 12 2.107 -4.728 6.119 1.00 0.00 C ATOM 136 NE2 HIS A 12 1.166 -4.760 7.073 1.00 0.00 N ATOM 0 H HIS A 12 -2.518 -4.298 1.950 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.799 -3.133 4.614 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.343 -5.611 3.873 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.051 -4.862 2.956 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.028 -4.817 6.901 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.168 -4.706 6.322 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.323 -4.766 8.081 1.00 0.00 H new ATOM 144 N PRO A 13 -0.096 -1.518 3.379 1.00 0.00 N ATOM 145 CA PRO A 13 0.674 -0.461 2.757 1.00 0.00 C ATOM 146 C PRO A 13 1.860 -1.055 1.956 1.00 0.00 C ATOM 147 O PRO A 13 2.999 -0.660 2.193 1.00 0.00 O ATOM 148 CB PRO A 13 1.106 0.338 3.974 1.00 0.00 C ATOM 149 CG PRO A 13 1.355 -0.648 5.067 1.00 0.00 C ATOM 150 CD PRO A 13 0.070 -1.407 4.812 1.00 0.00 C ATOM 0 HA PRO A 13 0.141 0.143 2.023 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.006 0.914 3.760 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.333 1.050 4.264 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.257 -1.244 4.929 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.417 -0.203 6.060 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.112 -2.395 5.270 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.778 -0.885 5.256 1.00 0.00 H new ATOM 158 N CYS A 14 1.629 -2.078 1.105 1.00 0.00 N ATOM 159 CA CYS A 14 2.700 -3.018 0.710 1.00 0.00 C ATOM 160 C CYS A 14 2.293 -3.818 -0.530 1.00 0.00 C ATOM 161 O CYS A 14 3.097 -3.934 -1.453 1.00 0.00 O ATOM 162 CB CYS A 14 2.987 -3.913 1.915 1.00 0.00 C ATOM 163 SG CYS A 14 4.392 -4.999 1.660 1.00 0.00 S ATOM 0 H CYS A 14 0.721 -2.273 0.683 1.00 0.00 H new ATOM 0 HA CYS A 14 3.608 -2.483 0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.171 -3.289 2.789 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.104 -4.514 2.133 1.00 0.00 H new ATOM 168 N SER A 15 1.055 -4.332 -0.588 1.00 0.00 N ATOM 169 CA SER A 15 0.500 -4.949 -1.788 1.00 0.00 C ATOM 170 C SER A 15 0.535 -3.977 -2.984 1.00 0.00 C ATOM 171 O SER A 15 0.609 -4.423 -4.128 1.00 0.00 O ATOM 172 CB SER A 15 -0.942 -5.375 -1.480 1.00 0.00 C ATOM 173 OG SER A 15 -1.490 -6.076 -2.577 1.00 0.00 O ATOM 0 H SER A 15 0.412 -4.328 0.204 1.00 0.00 H new ATOM 0 HA SER A 15 1.100 -5.816 -2.064 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.960 -6.005 -0.591 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.549 -4.497 -1.261 1.00 0.00 H new ATOM 0 HG SER A 15 -2.409 -6.344 -2.368 1.00 0.00 H new ATOM 179 N CYS A 16 0.523 -2.659 -2.727 1.00 0.00 N ATOM 180 CA CYS A 16 0.751 -1.634 -3.753 1.00 0.00 C ATOM 181 C CYS A 16 2.061 -1.876 -4.511 1.00 0.00 C ATOM 182 O CYS A 16 2.999 -2.495 -4.012 1.00 0.00 O ATOM 183 CB CYS A 16 0.846 -0.231 -3.144 1.00 0.00 C ATOM 184 SG CYS A 16 -0.721 0.586 -2.834 1.00 0.00 S ATOM 0 H CYS A 16 0.354 -2.275 -1.797 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.103 -1.701 -4.428 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.393 -0.299 -2.203 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.437 0.396 -3.811 1.00 0.00 H new ATOM 189 N LYS A 17 2.115 -1.317 -5.724 1.00 0.00 N ATOM 190 CA LYS A 17 3.272 -1.346 -6.594 1.00 0.00 C ATOM 191 C LYS A 17 4.294 -0.334 -6.071 1.00 0.00 C ATOM 192 O LYS A 17 5.412 -0.718 -5.734 1.00 0.00 O ATOM 193 CB LYS A 17 2.839 -1.015 -8.028 1.00 0.00 C ATOM 194 CG LYS A 17 2.223 -2.218 -8.762 1.00 0.00 C ATOM 195 CD LYS A 17 0.889 -2.665 -8.147 1.00 0.00 C ATOM 196 CE LYS A 17 0.186 -3.647 -9.091 1.00 0.00 C ATOM 197 NZ LYS A 17 -1.100 -4.100 -8.530 1.00 0.00 N ATOM 0 H LYS A 17 1.324 -0.818 -6.131 1.00 0.00 H new ATOM 0 HA LYS A 17 3.728 -2.336 -6.603 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.115 -0.201 -8.004 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.702 -0.657 -8.589 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.067 -1.959 -9.809 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.926 -3.051 -8.741 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.064 -3.137 -7.180 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.252 -1.799 -7.968 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.016 -3.169 -10.056 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.831 -4.508 -9.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.553 -4.763 -9.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.933 -4.577 -7.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.722 -3.280 -8.382 1.00 0.00 H new ATOM 211 N ASP A 18 3.898 0.944 -5.974 1.00 0.00 N ATOM 212 CA ASP A 18 4.663 1.977 -5.285 1.00 0.00 C ATOM 213 C ASP A 18 3.986 2.234 -3.937 1.00 0.00 C ATOM 214 O ASP A 18 3.119 3.098 -3.818 1.00 0.00 O ATOM 215 CB ASP A 18 4.733 3.255 -6.142 1.00 0.00 C ATOM 216 CG ASP A 18 5.601 4.323 -5.476 1.00 0.00 C ATOM 217 OD1 ASP A 18 6.478 3.992 -4.679 1.00 0.00 O ATOM 218 OD2 ASP A 18 5.323 5.611 -5.821 1.00 0.00 O ATOM 0 H ASP A 18 3.027 1.286 -6.379 1.00 0.00 H new ATOM 0 HA ASP A 18 5.691 1.654 -5.120 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.138 3.015 -7.125 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.728 3.646 -6.299 1.00 0.00 H new ATOM 224 N ARG A 19 4.302 1.374 -2.964 1.00 0.00 N ATOM 225 CA ARG A 19 3.667 1.317 -1.658 1.00 0.00 C ATOM 226 C ARG A 19 4.305 2.327 -0.703 1.00 0.00 C ATOM 227 O ARG A 19 5.450 2.725 -0.921 1.00 0.00 O ATOM 228 CB ARG A 19 3.864 -0.112 -1.070 1.00 0.00 C ATOM 229 CG ARG A 19 5.322 -0.509 -0.576 1.00 0.00 C ATOM 230 CD ARG A 19 6.231 -1.175 -1.637 1.00 0.00 C ATOM 231 NE ARG A 19 6.857 -0.204 -2.550 1.00 0.00 N ATOM 232 CZ ARG A 19 7.599 -0.540 -3.618 1.00 0.00 C ATOM 233 NH1 ARG A 19 7.820 -1.828 -3.919 1.00 0.00 N ATOM 234 NH2 ARG A 19 8.120 0.422 -4.392 1.00 0.00 N ATOM 0 H ARG A 19 5.036 0.675 -3.076 1.00 0.00 H new ATOM 0 HA ARG A 19 2.608 1.552 -1.769 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.181 -0.226 -0.228 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.558 -0.833 -1.828 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.819 0.390 -0.211 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.226 -1.188 0.272 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.011 -1.746 -1.133 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.642 -1.884 -2.218 1.00 0.00 H new ATOM 0 HE ARG A 19 6.718 0.788 -2.359 1.00 0.00 H new ATOM 0 HH11 ARG A 19 7.423 -2.564 -3.335 1.00 0.00 H new ATOM 0 HH12 ARG A 19 8.385 -2.072 -4.732 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.952 1.403 -4.169 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.684 0.173 -5.204 1.00 0.00 H new ATOM 263 N SER A 21 6.653 2.967 1.958 1.00 0.00 N ATOM 264 CA SER A 21 7.861 2.158 1.985 1.00 0.00 C ATOM 265 C SER A 21 8.270 1.749 3.398 1.00 0.00 C ATOM 266 O SER A 21 9.355 1.200 3.573 1.00 0.00 O ATOM 267 CB SER A 21 8.978 2.951 1.332 1.00 0.00 C ATOM 268 OG SER A 21 9.189 4.183 1.992 1.00 0.00 O ATOM 0 HA SER A 21 7.664 1.234 1.442 1.00 0.00 H new ATOM 0 HB2 SER A 21 9.898 2.366 1.346 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.733 3.134 0.286 1.00 0.00 H new ATOM 0 HG SER A 21 8.336 4.520 2.336 1.00 0.00 H new ATOM 274 N TYR A 22 7.413 1.946 4.404 1.00 0.00 N ATOM 275 CA TYR A 22 7.547 1.181 5.628 1.00 0.00 C ATOM 276 C TYR A 22 7.577 -0.319 5.305 1.00 0.00 C ATOM 277 O TYR A 22 8.385 -1.030 5.902 1.00 0.00 O ATOM 278 CB TYR A 22 6.414 1.502 6.616 1.00 0.00 C ATOM 279 CG TYR A 22 5.247 2.367 6.175 1.00 0.00 C ATOM 280 CD1 TYR A 22 5.443 3.748 5.984 1.00 0.00 C ATOM 281 CD2 TYR A 22 3.947 1.832 6.103 1.00 0.00 C ATOM 282 CE1 TYR A 22 4.338 4.603 5.833 1.00 0.00 C ATOM 283 CE2 TYR A 22 2.839 2.693 6.003 1.00 0.00 C ATOM 284 CZ TYR A 22 3.035 4.079 5.877 1.00 0.00 C ATOM 285 OH TYR A 22 1.963 4.917 5.780 1.00 0.00 O ATOM 0 H TYR A 22 6.641 2.613 4.390 1.00 0.00 H new ATOM 0 HA TYR A 22 8.486 1.460 6.106 1.00 0.00 H new ATOM 0 HB2 TYR A 22 6.003 0.552 6.958 1.00 0.00 H new ATOM 0 HB3 TYR A 22 6.866 1.984 7.483 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.444 4.151 5.953 1.00 0.00 H new ATOM 0 HD2 TYR A 22 3.800 0.762 6.124 1.00 0.00 H new ATOM 0 HE1 TYR A 22 4.490 5.662 5.683 1.00 0.00 H new ATOM 0 HE2 TYR A 22 1.838 2.289 6.023 1.00 0.00 H new ATOM 0 HH TYR A 22 1.135 4.395 5.827 1.00 0.00 H new ATOM 295 N CYS A 23 6.768 -0.799 4.346 1.00 0.00 N ATOM 296 CA CYS A 23 6.920 -2.180 3.873 1.00 0.00 C ATOM 297 C CYS A 23 7.866 -2.179 2.668 1.00 0.00 C ATOM 298 O CYS A 23 7.526 -2.568 1.551 1.00 0.00 O ATOM 299 CB CYS A 23 5.587 -2.786 3.492 1.00 0.00 C ATOM 300 SG CYS A 23 5.703 -4.562 3.136 1.00 0.00 S ATOM 0 H CYS A 23 6.023 -0.267 3.895 1.00 0.00 H new ATOM 0 HA CYS A 23 7.333 -2.788 4.678 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.875 -2.627 4.302 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.194 -2.269 2.617 1.00 0.00 H new ATOM 305 N GLY A 24 9.077 -1.715 2.931 1.00 0.00 N ATOM 306 CA GLY A 24 10.184 -1.687 1.987 1.00 0.00 C ATOM 307 C GLY A 24 11.425 -1.034 2.595 1.00 0.00 C ATOM 308 O GLY A 24 12.191 -0.395 1.876 1.00 0.00 O ATOM 0 H GLY A 24 9.326 -1.333 3.843 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.423 -2.704 1.675 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.886 -1.141 1.092 1.00 0.00 H new ATOM 312 N GLN A 25 11.627 -1.212 3.908 1.00 0.00 N ATOM 313 CA GLN A 25 12.775 -0.725 4.667 1.00 0.00 C ATOM 314 C GLN A 25 13.041 -1.746 5.775 1.00 0.00 C ATOM 315 O GLN A 25 12.971 -1.436 6.962 1.00 0.00 O ATOM 316 CB GLN A 25 12.485 0.687 5.270 1.00 0.00 C ATOM 317 CG GLN A 25 12.539 1.770 4.184 1.00 0.00 C ATOM 318 CD GLN A 25 12.159 3.132 4.753 1.00 0.00 C ATOM 319 OE1 GLN A 25 13.017 3.984 4.969 1.00 0.00 O ATOM 320 NE2 GLN A 25 10.863 3.342 4.992 1.00 0.00 N ATOM 0 H GLN A 25 10.963 -1.722 4.490 1.00 0.00 H new ATOM 0 HA GLN A 25 13.647 -0.619 4.022 1.00 0.00 H new ATOM 0 HB2 GLN A 25 11.503 0.690 5.743 1.00 0.00 H new ATOM 0 HB3 GLN A 25 13.214 0.911 6.048 1.00 0.00 H new ATOM 0 HG2 GLN A 25 13.542 1.816 3.760 1.00 0.00 H new ATOM 0 HG3 GLN A 25 11.861 1.509 3.371 1.00 0.00 H new ATOM 0 HE21 GLN A 25 10.183 2.607 4.798 1.00 0.00 H new ATOM 0 HE22 GLN A 25 10.552 4.238 5.368 1.00 0.00 H new