USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 180 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 18 SER OG : rot 41:sc= 0.628 USER MOD Set 1.2: A 23 THR OG1 : rot -104:sc= 0.634 USER MOD Single : A 1 CYS N :NH3+ 153:sc= 0.42 (180deg=0.135) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -150:sc= -0.816 USER MOD Single : A 11 ASN : amide:sc= -0.0112 K(o=-0.011,f=-1.2) USER MOD Single : A 12 THR OG1 : rot 96:sc= -1.13 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.0697 X(o=-0.07,f=-0.08) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.719 1.759 -3.148 1.00 0.00 N ATOM 2 CA CYS A 1 4.403 0.351 -3.346 1.00 0.00 C ATOM 3 C CYS A 1 3.584 0.167 -4.614 1.00 0.00 C ATOM 4 O CYS A 1 3.812 -0.761 -5.382 1.00 0.00 O ATOM 5 CB CYS A 1 3.639 -0.200 -2.141 1.00 0.00 C ATOM 6 SG CYS A 1 4.419 0.177 -0.536 1.00 0.00 S ATOM 0 H3 CYS A 1 4.851 1.946 -2.133 1.00 0.00 H new ATOM 0 HA CYS A 1 5.337 -0.201 -3.448 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.628 0.207 -2.147 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.548 -1.281 -2.244 1.00 0.00 H new ATOM 11 N GLY A 2 2.628 1.064 -4.824 1.00 0.00 N ATOM 12 CA GLY A 2 1.785 0.995 -6.005 1.00 0.00 C ATOM 13 C GLY A 2 0.676 -0.038 -5.889 1.00 0.00 C ATOM 14 O GLY A 2 -0.423 0.172 -6.412 1.00 0.00 O ATOM 0 H GLY A 2 2.420 1.841 -4.196 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.343 1.975 -6.186 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.403 0.760 -6.871 1.00 0.00 H new ATOM 18 N GLU A 3 0.985 -1.150 -5.223 1.00 0.00 N ATOM 19 CA GLU A 3 0.055 -2.262 -5.030 1.00 0.00 C ATOM 20 C GLU A 3 -1.256 -1.835 -4.381 1.00 0.00 C ATOM 21 O GLU A 3 -1.431 -0.691 -3.947 1.00 0.00 O ATOM 22 CB GLU A 3 0.693 -3.338 -4.150 1.00 0.00 C ATOM 23 CG GLU A 3 2.046 -3.822 -4.641 1.00 0.00 C ATOM 24 CD GLU A 3 1.951 -4.647 -5.910 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.825 -4.824 -6.422 1.00 0.00 O ATOM 26 OE2 GLU A 3 3.001 -5.124 -6.382 1.00 0.00 O ATOM 0 H GLU A 3 1.899 -1.306 -4.797 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.166 -2.648 -6.025 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.805 -2.946 -3.139 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.016 -4.190 -4.088 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.691 -2.962 -4.820 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.519 -4.418 -3.860 1.00 0.00 H new ATOM 33 N THR A 4 -2.163 -2.788 -4.305 1.00 0.00 N ATOM 34 CA THR A 4 -3.469 -2.580 -3.709 1.00 0.00 C ATOM 35 C THR A 4 -3.727 -3.595 -2.604 1.00 0.00 C ATOM 36 O THR A 4 -3.186 -4.699 -2.627 1.00 0.00 O ATOM 37 CB THR A 4 -4.592 -2.678 -4.758 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.444 -3.880 -5.531 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.582 -1.471 -5.686 1.00 0.00 C ATOM 0 H THR A 4 -2.015 -3.734 -4.657 1.00 0.00 H new ATOM 0 HA THR A 4 -3.471 -1.575 -3.288 1.00 0.00 H new ATOM 0 HB THR A 4 -5.545 -2.700 -4.229 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.164 -3.933 -6.194 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.385 -1.567 -6.416 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.729 -0.562 -5.102 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.625 -1.419 -6.204 1.00 0.00 H new ATOM 47 N CYS A 5 -4.557 -3.219 -1.647 1.00 0.00 N ATOM 48 CA CYS A 5 -4.894 -4.100 -0.539 1.00 0.00 C ATOM 49 C CYS A 5 -6.253 -4.744 -0.731 1.00 0.00 C ATOM 50 O CYS A 5 -7.200 -4.107 -1.185 1.00 0.00 O ATOM 51 CB CYS A 5 -4.854 -3.349 0.791 1.00 0.00 C ATOM 52 SG CYS A 5 -5.199 -1.565 0.667 1.00 0.00 S ATOM 0 H CYS A 5 -5.012 -2.307 -1.614 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.143 -4.890 -0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.579 -3.799 1.469 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.870 -3.485 1.240 1.00 0.00 H new ATOM 57 N VAL A 6 -6.343 -6.014 -0.365 1.00 0.00 N ATOM 58 CA VAL A 6 -7.585 -6.761 -0.476 1.00 0.00 C ATOM 59 C VAL A 6 -8.477 -6.444 0.715 1.00 0.00 C ATOM 60 O VAL A 6 -8.764 -7.296 1.556 1.00 0.00 O ATOM 61 CB VAL A 6 -7.339 -8.283 -0.563 1.00 0.00 C ATOM 62 CG1 VAL A 6 -8.604 -9.014 -0.988 1.00 0.00 C ATOM 63 CG2 VAL A 6 -6.194 -8.591 -1.520 1.00 0.00 C ATOM 0 H VAL A 6 -5.563 -6.551 0.014 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.077 -6.458 -1.400 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.060 -8.636 0.430 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.405 -10.084 -1.042 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.394 -8.828 -0.260 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -8.921 -8.654 -1.967 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.038 -9.669 -1.566 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.440 -8.217 -2.514 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.284 -8.107 -1.166 1.00 0.00 H new ATOM 73 N GLY A 7 -8.879 -5.191 0.786 1.00 0.00 N ATOM 74 CA GLY A 7 -9.711 -4.731 1.874 1.00 0.00 C ATOM 75 C GLY A 7 -8.892 -4.426 3.109 1.00 0.00 C ATOM 76 O GLY A 7 -9.400 -4.469 4.228 1.00 0.00 O ATOM 0 H GLY A 7 -8.641 -4.474 0.101 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.253 -3.837 1.566 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.457 -5.490 2.109 1.00 0.00 H new ATOM 80 N GLY A 8 -7.620 -4.108 2.901 1.00 0.00 N ATOM 81 CA GLY A 8 -6.755 -3.783 4.020 1.00 0.00 C ATOM 82 C GLY A 8 -5.486 -4.608 4.060 1.00 0.00 C ATOM 83 O GLY A 8 -4.533 -4.261 4.755 1.00 0.00 O ATOM 0 H GLY A 8 -7.174 -4.069 1.984 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.491 -2.727 3.970 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.305 -3.931 4.949 1.00 0.00 H new ATOM 87 N THR A 9 -5.474 -5.707 3.329 1.00 0.00 N ATOM 88 CA THR A 9 -4.320 -6.591 3.303 1.00 0.00 C ATOM 89 C THR A 9 -3.323 -6.210 2.215 1.00 0.00 C ATOM 90 O THR A 9 -3.648 -6.236 1.029 1.00 0.00 O ATOM 91 CB THR A 9 -4.766 -8.041 3.085 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.967 -8.058 2.301 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.001 -8.750 4.410 1.00 0.00 C ATOM 0 H THR A 9 -6.252 -6.011 2.743 1.00 0.00 H new ATOM 0 HA THR A 9 -3.824 -6.490 4.268 1.00 0.00 H new ATOM 0 HB THR A 9 -3.973 -8.571 2.557 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.503 -8.842 2.541 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.316 -9.776 4.223 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.078 -8.754 4.989 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.778 -8.228 4.969 1.00 0.00 H new ATOM 101 N CYS A 10 -2.109 -5.878 2.623 1.00 0.00 N ATOM 102 CA CYS A 10 -1.059 -5.515 1.683 1.00 0.00 C ATOM 103 C CYS A 10 -0.003 -6.606 1.604 1.00 0.00 C ATOM 104 O CYS A 10 0.527 -7.046 2.624 1.00 0.00 O ATOM 105 CB CYS A 10 -0.421 -4.183 2.076 1.00 0.00 C ATOM 106 SG CYS A 10 -1.506 -2.761 1.772 1.00 0.00 S ATOM 0 H CYS A 10 -1.825 -5.852 3.602 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.511 -5.404 0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.156 -4.211 3.133 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.506 -4.052 1.518 1.00 0.00 H new ATOM 111 N ASN A 11 0.283 -7.045 0.385 1.00 0.00 N ATOM 112 CA ASN A 11 1.265 -8.097 0.154 1.00 0.00 C ATOM 113 C ASN A 11 2.679 -7.591 0.407 1.00 0.00 C ATOM 114 O ASN A 11 3.496 -8.287 1.007 1.00 0.00 O ATOM 115 CB ASN A 11 1.156 -8.633 -1.277 1.00 0.00 C ATOM 116 CG ASN A 11 -0.171 -9.318 -1.548 1.00 0.00 C ATOM 117 OD1 ASN A 11 -1.233 -8.704 -1.462 1.00 0.00 O ATOM 118 ND2 ASN A 11 -0.121 -10.599 -1.879 1.00 0.00 N ATOM 0 H ASN A 11 -0.154 -6.686 -0.464 1.00 0.00 H new ATOM 0 HA ASN A 11 1.054 -8.906 0.854 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.285 -7.810 -1.980 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.967 -9.338 -1.459 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.982 -11.110 -2.073 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.779 -11.075 -1.940 1.00 0.00 H new ATOM 125 N THR A 12 2.965 -6.386 -0.066 1.00 0.00 N ATOM 126 CA THR A 12 4.282 -5.793 0.099 1.00 0.00 C ATOM 127 C THR A 12 4.523 -5.388 1.556 1.00 0.00 C ATOM 128 O THR A 12 3.815 -4.536 2.111 1.00 0.00 O ATOM 129 CB THR A 12 4.433 -4.567 -0.813 1.00 0.00 C ATOM 130 OG1 THR A 12 3.592 -4.723 -1.964 1.00 0.00 O ATOM 131 CG2 THR A 12 5.879 -4.394 -1.256 1.00 0.00 C ATOM 0 H THR A 12 2.299 -5.799 -0.569 1.00 0.00 H new ATOM 0 HA THR A 12 5.024 -6.541 -0.180 1.00 0.00 H new ATOM 0 HB THR A 12 4.136 -3.679 -0.254 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.742 -4.258 -1.814 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.960 -3.519 -1.901 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.514 -4.259 -0.380 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.200 -5.280 -1.804 1.00 0.00 H new ATOM 139 N PRO A 13 5.522 -6.008 2.200 1.00 0.00 N ATOM 140 CA PRO A 13 5.854 -5.734 3.598 1.00 0.00 C ATOM 141 C PRO A 13 6.212 -4.276 3.846 1.00 0.00 C ATOM 142 O PRO A 13 7.051 -3.690 3.155 1.00 0.00 O ATOM 143 CB PRO A 13 7.058 -6.638 3.877 1.00 0.00 C ATOM 144 CG PRO A 13 7.002 -7.693 2.827 1.00 0.00 C ATOM 145 CD PRO A 13 6.396 -7.040 1.619 1.00 0.00 C ATOM 0 HA PRO A 13 5.003 -5.927 4.252 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.992 -6.078 3.824 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.002 -7.072 4.875 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.998 -8.077 2.605 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.400 -8.540 3.156 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.157 -6.605 0.971 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.833 -7.752 1.016 1.00 0.00 H new ATOM 153 N GLY A 14 5.566 -3.701 4.846 1.00 0.00 N ATOM 154 CA GLY A 14 5.810 -2.323 5.193 1.00 0.00 C ATOM 155 C GLY A 14 4.868 -1.377 4.491 1.00 0.00 C ATOM 156 O GLY A 14 4.861 -0.177 4.772 1.00 0.00 O ATOM 0 H GLY A 14 4.871 -4.171 5.427 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.708 -2.199 6.271 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.838 -2.064 4.938 1.00 0.00 H new ATOM 160 N CYS A 15 4.066 -1.906 3.583 1.00 0.00 N ATOM 161 CA CYS A 15 3.118 -1.077 2.862 1.00 0.00 C ATOM 162 C CYS A 15 1.798 -1.007 3.610 1.00 0.00 C ATOM 163 O CYS A 15 1.161 -2.025 3.881 1.00 0.00 O ATOM 164 CB CYS A 15 2.907 -1.583 1.434 1.00 0.00 C ATOM 165 SG CYS A 15 4.434 -1.606 0.436 1.00 0.00 S ATOM 0 H CYS A 15 4.052 -2.894 3.330 1.00 0.00 H new ATOM 0 HA CYS A 15 3.534 -0.071 2.796 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.492 -2.590 1.472 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.169 -0.952 0.939 1.00 0.00 H new ATOM 170 N THR A 16 1.405 0.204 3.945 1.00 0.00 N ATOM 171 CA THR A 16 0.170 0.449 4.665 1.00 0.00 C ATOM 172 C THR A 16 -0.979 0.637 3.689 1.00 0.00 C ATOM 173 O THR A 16 -0.840 1.308 2.667 1.00 0.00 O ATOM 174 CB THR A 16 0.295 1.695 5.558 1.00 0.00 C ATOM 175 OG1 THR A 16 1.649 1.829 6.015 1.00 0.00 O ATOM 176 CG2 THR A 16 -0.637 1.594 6.758 1.00 0.00 C ATOM 0 H THR A 16 1.933 1.049 3.726 1.00 0.00 H new ATOM 0 HA THR A 16 -0.030 -0.417 5.297 1.00 0.00 H new ATOM 0 HB THR A 16 0.016 2.570 4.971 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.726 2.625 6.582 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.532 2.486 7.376 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.667 1.511 6.412 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.379 0.713 7.346 1.00 0.00 H new ATOM 184 N CYS A 17 -2.101 0.025 4.008 1.00 0.00 N ATOM 185 CA CYS A 17 -3.274 0.104 3.168 1.00 0.00 C ATOM 186 C CYS A 17 -3.982 1.444 3.343 1.00 0.00 C ATOM 187 O CYS A 17 -4.319 1.844 4.458 1.00 0.00 O ATOM 188 CB CYS A 17 -4.207 -1.056 3.491 1.00 0.00 C ATOM 189 SG CYS A 17 -5.765 -1.050 2.544 1.00 0.00 S ATOM 0 H CYS A 17 -2.223 -0.537 4.851 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.970 0.033 2.124 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.683 -1.993 3.300 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.442 -1.033 4.555 1.00 0.00 H new ATOM 194 N SER A 18 -4.187 2.128 2.231 1.00 0.00 N ATOM 195 CA SER A 18 -4.837 3.424 2.220 1.00 0.00 C ATOM 196 C SER A 18 -5.560 3.626 0.892 1.00 0.00 C ATOM 197 O SER A 18 -4.941 3.563 -0.167 1.00 0.00 O ATOM 198 CB SER A 18 -3.789 4.519 2.440 1.00 0.00 C ATOM 199 OG SER A 18 -2.639 4.290 1.638 1.00 0.00 O ATOM 0 H SER A 18 -3.906 1.798 1.308 1.00 0.00 H new ATOM 0 HA SER A 18 -5.572 3.476 3.023 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.218 5.492 2.199 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.504 4.549 3.492 1.00 0.00 H new ATOM 0 HG SER A 18 -2.916 3.985 0.749 1.00 0.00 H new ATOM 205 N TRP A 19 -6.874 3.845 0.957 1.00 0.00 N ATOM 206 CA TRP A 19 -7.693 4.035 -0.243 1.00 0.00 C ATOM 207 C TRP A 19 -7.558 2.818 -1.162 1.00 0.00 C ATOM 208 O TRP A 19 -7.406 2.943 -2.378 1.00 0.00 O ATOM 209 CB TRP A 19 -7.291 5.327 -0.971 1.00 0.00 C ATOM 210 CG TRP A 19 -8.265 5.754 -2.030 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.623 5.826 -1.914 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.954 6.162 -3.368 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.176 6.255 -3.096 1.00 0.00 N ATOM 214 CE2 TRP A 19 -9.171 6.469 -4.004 1.00 0.00 C ATOM 215 CE3 TRP A 19 -6.763 6.300 -4.088 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.232 6.903 -5.325 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -6.825 6.731 -5.400 1.00 0.00 C ATOM 218 CH2 TRP A 19 -8.051 7.029 -6.006 1.00 0.00 C ATOM 0 H TRP A 19 -7.397 3.895 1.832 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.738 4.131 0.050 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -7.190 6.129 -0.239 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.311 5.186 -1.427 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -10.182 5.581 -1.023 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -11.172 6.392 -3.270 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -5.813 6.074 -3.628 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.177 7.132 -5.796 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -5.912 6.840 -5.967 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -8.066 7.365 -7.032 1.00 0.00 H new ATOM 229 N ASP A 20 -7.604 1.639 -0.543 1.00 0.00 N ATOM 230 CA ASP A 20 -7.488 0.352 -1.237 1.00 0.00 C ATOM 231 C ASP A 20 -6.155 0.203 -1.967 1.00 0.00 C ATOM 232 O ASP A 20 -5.976 -0.704 -2.780 1.00 0.00 O ATOM 233 CB ASP A 20 -8.660 0.135 -2.200 1.00 0.00 C ATOM 234 CG ASP A 20 -9.930 -0.267 -1.473 1.00 0.00 C ATOM 235 OD1 ASP A 20 -9.875 -0.445 -0.235 1.00 0.00 O ATOM 236 OD2 ASP A 20 -10.978 -0.412 -2.138 1.00 0.00 O ATOM 0 H ASP A 20 -7.724 1.547 0.466 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.523 -0.421 -0.470 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.840 1.051 -2.763 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -8.397 -0.637 -2.923 1.00 0.00 H new ATOM 241 N LYS A 21 -5.203 1.066 -1.644 1.00 0.00 N ATOM 242 CA LYS A 21 -3.880 1.003 -2.243 1.00 0.00 C ATOM 243 C LYS A 21 -2.828 1.010 -1.152 1.00 0.00 C ATOM 244 O LYS A 21 -2.995 1.651 -0.121 1.00 0.00 O ATOM 245 CB LYS A 21 -3.636 2.165 -3.202 1.00 0.00 C ATOM 246 CG LYS A 21 -4.667 2.272 -4.313 1.00 0.00 C ATOM 247 CD LYS A 21 -4.111 3.024 -5.509 1.00 0.00 C ATOM 248 CE LYS A 21 -2.932 2.283 -6.118 1.00 0.00 C ATOM 249 NZ LYS A 21 -2.343 3.018 -7.267 1.00 0.00 N ATOM 0 H LYS A 21 -5.324 1.820 -0.968 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.816 0.079 -2.818 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.629 3.096 -2.635 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.647 2.055 -3.647 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.978 1.274 -4.621 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.555 2.782 -3.940 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.892 3.151 -6.259 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.799 4.022 -5.202 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.168 2.130 -5.356 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.256 1.296 -6.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.542 2.477 -7.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.064 3.142 -8.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.010 3.950 -6.949 1.00 0.00 H new ATOM 263 N CYS A 22 -1.757 0.287 -1.368 1.00 0.00 N ATOM 264 CA CYS A 22 -0.702 0.211 -0.377 1.00 0.00 C ATOM 265 C CYS A 22 0.360 1.276 -0.604 1.00 0.00 C ATOM 266 O CYS A 22 0.914 1.408 -1.699 1.00 0.00 O ATOM 267 CB CYS A 22 -0.089 -1.185 -0.371 1.00 0.00 C ATOM 268 SG CYS A 22 -1.334 -2.501 -0.231 1.00 0.00 S ATOM 0 H CYS A 22 -1.589 -0.256 -2.215 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.142 0.403 0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.484 -1.329 -1.287 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.612 -1.265 0.459 1.00 0.00 H new ATOM 273 N THR A 23 0.632 2.034 0.443 1.00 0.00 N ATOM 274 CA THR A 23 1.616 3.094 0.399 1.00 0.00 C ATOM 275 C THR A 23 2.771 2.783 1.343 1.00 0.00 C ATOM 276 O THR A 23 2.631 2.001 2.282 1.00 0.00 O ATOM 277 CB THR A 23 0.994 4.451 0.778 1.00 0.00 C ATOM 278 OG1 THR A 23 0.280 4.334 2.016 1.00 0.00 O ATOM 279 CG2 THR A 23 0.057 4.946 -0.313 1.00 0.00 C ATOM 0 H THR A 23 0.174 1.929 1.349 1.00 0.00 H new ATOM 0 HA THR A 23 1.988 3.157 -0.624 1.00 0.00 H new ATOM 0 HB THR A 23 1.801 5.175 0.892 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.683 4.309 1.837 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.368 5.906 -0.020 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.612 5.064 -1.243 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.746 4.223 -0.459 1.00 0.00 H new ATOM 287 N ARG A 24 3.904 3.409 1.102 1.00 0.00 N ATOM 288 CA ARG A 24 5.071 3.220 1.933 1.00 0.00 C ATOM 289 C ARG A 24 5.334 4.521 2.664 1.00 0.00 C ATOM 290 O ARG A 24 5.740 5.505 2.047 1.00 0.00 O ATOM 291 CB ARG A 24 6.279 2.828 1.076 1.00 0.00 C ATOM 292 CG ARG A 24 7.319 2.000 1.816 1.00 0.00 C ATOM 293 CD ARG A 24 6.752 0.649 2.235 1.00 0.00 C ATOM 294 NE ARG A 24 7.772 -0.245 2.792 1.00 0.00 N ATOM 295 CZ ARG A 24 8.393 -0.054 3.960 1.00 0.00 C ATOM 296 NH1 ARG A 24 8.059 0.971 4.741 1.00 0.00 N ATOM 297 NH2 ARG A 24 9.331 -0.909 4.358 1.00 0.00 N ATOM 0 H ARG A 24 4.040 4.060 0.328 1.00 0.00 H new ATOM 0 HA ARG A 24 4.902 2.415 2.648 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.930 2.265 0.210 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.753 3.734 0.698 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.189 1.850 1.177 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.660 2.543 2.697 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.967 0.803 2.975 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.288 0.171 1.372 1.00 0.00 H new ATOM 0 HE ARG A 24 8.026 -1.071 2.250 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.325 1.616 4.449 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.537 1.111 5.631 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.575 -1.708 3.772 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.807 -0.766 5.249 1.00 0.00 H new ATOM 311 N ASN A 25 5.054 4.531 3.963 1.00 0.00 N ATOM 312 CA ASN A 25 5.219 5.731 4.784 1.00 0.00 C ATOM 313 C ASN A 25 4.303 6.837 4.260 1.00 0.00 C ATOM 314 O ASN A 25 4.645 8.017 4.274 1.00 0.00 O ATOM 315 CB ASN A 25 6.678 6.194 4.787 1.00 0.00 C ATOM 316 CG ASN A 25 6.991 7.147 5.927 1.00 0.00 C ATOM 317 OD1 ASN A 25 6.915 6.777 7.096 1.00 0.00 O ATOM 318 ND2 ASN A 25 7.343 8.381 5.595 1.00 0.00 N ATOM 0 H ASN A 25 4.710 3.718 4.474 1.00 0.00 H new ATOM 0 HA ASN A 25 4.944 5.496 5.812 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.330 5.324 4.858 1.00 0.00 H new ATOM 0 HB3 ASN A 25 6.901 6.683 3.839 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.562 9.062 6.322 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.395 8.650 4.612 1.00 0.00 H new ATOM 325 N GLY A 26 3.133 6.425 3.790 1.00 0.00 N ATOM 326 CA GLY A 26 2.158 7.361 3.258 1.00 0.00 C ATOM 327 C GLY A 26 2.455 7.799 1.832 1.00 0.00 C ATOM 328 O GLY A 26 1.748 8.639 1.280 1.00 0.00 O ATOM 0 H GLY A 26 2.838 5.449 3.767 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.170 6.902 3.291 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.122 8.241 3.900 1.00 0.00 H new ATOM 332 N LEU A 27 3.492 7.235 1.227 1.00 0.00 N ATOM 333 CA LEU A 27 3.849 7.589 -0.141 1.00 0.00 C ATOM 334 C LEU A 27 3.496 6.448 -1.086 1.00 0.00 C ATOM 335 O LEU A 27 3.758 5.289 -0.777 1.00 0.00 O ATOM 336 CB LEU A 27 5.343 7.911 -0.238 1.00 0.00 C ATOM 337 CG LEU A 27 5.815 9.085 0.624 1.00 0.00 C ATOM 338 CD1 LEU A 27 7.322 9.255 0.510 1.00 0.00 C ATOM 339 CD2 LEU A 27 5.102 10.365 0.217 1.00 0.00 C ATOM 0 H LEU A 27 4.097 6.536 1.658 1.00 0.00 H new ATOM 0 HA LEU A 27 3.284 8.475 -0.430 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.909 7.023 0.045 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.585 8.125 -1.279 1.00 0.00 H new ATOM 0 HG LEU A 27 5.570 8.871 1.664 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.641 10.094 1.129 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.817 8.345 0.848 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.589 9.448 -0.529 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.450 11.189 0.840 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.317 10.585 -0.829 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.027 10.240 0.347 1.00 0.00 H new ATOM 351 N PRO A 28 2.889 6.745 -2.244 1.00 0.00 N ATOM 352 CA PRO A 28 2.500 5.721 -3.223 1.00 0.00 C ATOM 353 C PRO A 28 3.701 5.103 -3.933 1.00 0.00 C ATOM 354 O PRO A 28 3.826 5.164 -5.154 1.00 0.00 O ATOM 355 CB PRO A 28 1.610 6.483 -4.205 1.00 0.00 C ATOM 356 CG PRO A 28 2.066 7.899 -4.112 1.00 0.00 C ATOM 357 CD PRO A 28 2.522 8.103 -2.691 1.00 0.00 C ATOM 0 HA PRO A 28 1.998 4.876 -2.751 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.719 6.098 -5.219 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.557 6.388 -3.940 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.878 8.093 -4.813 1.00 0.00 H new ATOM 0 HG3 PRO A 28 1.257 8.585 -4.363 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.370 8.786 -2.637 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.731 8.528 -2.073 1.00 0.00 H new ATOM 365 N VAL A 29 4.575 4.514 -3.140 1.00 0.00 N ATOM 366 CA VAL A 29 5.784 3.878 -3.644 1.00 0.00 C ATOM 367 C VAL A 29 5.531 2.411 -3.972 1.00 0.00 C ATOM 368 O VAL A 29 6.062 1.881 -4.944 1.00 0.00 O ATOM 369 CB VAL A 29 6.941 3.979 -2.623 1.00 0.00 C ATOM 370 CG1 VAL A 29 8.218 3.370 -3.181 1.00 0.00 C ATOM 371 CG2 VAL A 29 7.174 5.428 -2.219 1.00 0.00 C ATOM 0 H VAL A 29 4.470 4.461 -2.127 1.00 0.00 H new ATOM 0 HA VAL A 29 6.069 4.407 -4.553 1.00 0.00 H new ATOM 0 HB VAL A 29 6.656 3.413 -1.736 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.015 3.455 -2.442 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.049 2.318 -3.413 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.507 3.900 -4.089 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.992 5.478 -1.500 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.430 6.015 -3.101 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.268 5.830 -1.766 1.00 0.00 H new