USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=8 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 16 THR OG1 : rot 180:sc= 0.0219 USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 CYS N :NH3+ 154:sc= 0.268 (180deg=0.0956) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -160:sc= -0.726 USER MOD Single : A 11 ASN : amide:sc= -1.37 K(o=-1.4,f=-0.048) USER MOD Single : A 12 THR OG1 : rot 110:sc= -0.383 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0447 USER MOD Single : A 21 LYS NZ :NH3+ 136:sc= 1.03 (180deg=-2.18!) USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=0.53) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.679 1.687 -3.108 1.00 0.00 N ATOM 2 CA CYS A 1 4.420 0.273 -3.338 1.00 0.00 C ATOM 3 C CYS A 1 3.620 0.063 -4.616 1.00 0.00 C ATOM 4 O CYS A 1 3.891 -0.858 -5.378 1.00 0.00 O ATOM 5 CB CYS A 1 3.679 -0.328 -2.146 1.00 0.00 C ATOM 6 SG CYS A 1 4.536 -0.091 -0.555 1.00 0.00 S ATOM 0 H3 CYS A 1 4.811 1.855 -2.090 1.00 0.00 H new ATOM 0 HA CYS A 1 5.379 -0.233 -3.452 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.687 0.118 -2.084 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.538 -1.395 -2.317 1.00 0.00 H new ATOM 11 N GLY A 2 2.634 0.924 -4.842 1.00 0.00 N ATOM 12 CA GLY A 2 1.809 0.817 -6.035 1.00 0.00 C ATOM 13 C GLY A 2 0.707 -0.223 -5.910 1.00 0.00 C ATOM 14 O GLY A 2 -0.393 -0.027 -6.430 1.00 0.00 O ATOM 0 H GLY A 2 2.390 1.695 -4.221 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.361 1.788 -6.247 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.442 0.565 -6.886 1.00 0.00 H new ATOM 18 N GLU A 3 1.013 -1.331 -5.237 1.00 0.00 N ATOM 19 CA GLU A 3 0.068 -2.426 -5.049 1.00 0.00 C ATOM 20 C GLU A 3 -1.211 -1.972 -4.353 1.00 0.00 C ATOM 21 O GLU A 3 -1.328 -0.839 -3.880 1.00 0.00 O ATOM 22 CB GLU A 3 0.699 -3.546 -4.225 1.00 0.00 C ATOM 23 CG GLU A 3 2.016 -4.049 -4.784 1.00 0.00 C ATOM 24 CD GLU A 3 1.857 -4.655 -6.163 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.058 -5.603 -6.301 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.526 -4.182 -7.101 1.00 0.00 O ATOM 0 H GLU A 3 1.924 -1.493 -4.807 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.188 -2.788 -6.045 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.859 -3.190 -3.207 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -0.001 -4.379 -4.165 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.728 -3.225 -4.831 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.435 -4.794 -4.108 1.00 0.00 H new ATOM 33 N THR A 4 -2.155 -2.885 -4.285 1.00 0.00 N ATOM 34 CA THR A 4 -3.436 -2.630 -3.652 1.00 0.00 C ATOM 35 C THR A 4 -3.727 -3.666 -2.575 1.00 0.00 C ATOM 36 O THR A 4 -3.215 -4.786 -2.619 1.00 0.00 O ATOM 37 CB THR A 4 -4.577 -2.630 -4.688 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.480 -3.791 -5.523 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.533 -1.377 -5.551 1.00 0.00 C ATOM 0 H THR A 4 -2.059 -3.826 -4.666 1.00 0.00 H new ATOM 0 HA THR A 4 -3.380 -1.644 -3.190 1.00 0.00 H new ATOM 0 HB THR A 4 -5.524 -2.645 -4.148 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.209 -3.785 -6.178 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.349 -1.404 -6.273 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.637 -0.496 -4.918 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.581 -1.333 -6.081 1.00 0.00 H new ATOM 47 N CYS A 5 -4.540 -3.285 -1.607 1.00 0.00 N ATOM 48 CA CYS A 5 -4.902 -4.174 -0.514 1.00 0.00 C ATOM 49 C CYS A 5 -6.243 -4.840 -0.753 1.00 0.00 C ATOM 50 O CYS A 5 -7.200 -4.205 -1.198 1.00 0.00 O ATOM 51 CB CYS A 5 -4.920 -3.416 0.809 1.00 0.00 C ATOM 52 SG CYS A 5 -5.297 -1.639 0.654 1.00 0.00 S ATOM 0 H CYS A 5 -4.966 -2.360 -1.554 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.145 -4.957 -0.466 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.658 -3.875 1.467 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.949 -3.528 1.291 1.00 0.00 H new ATOM 57 N VAL A 6 -6.309 -6.123 -0.433 1.00 0.00 N ATOM 58 CA VAL A 6 -7.530 -6.899 -0.587 1.00 0.00 C ATOM 59 C VAL A 6 -8.465 -6.624 0.582 1.00 0.00 C ATOM 60 O VAL A 6 -8.765 -7.500 1.393 1.00 0.00 O ATOM 61 CB VAL A 6 -7.240 -8.412 -0.690 1.00 0.00 C ATOM 62 CG1 VAL A 6 -8.472 -9.173 -1.161 1.00 0.00 C ATOM 63 CG2 VAL A 6 -6.060 -8.675 -1.616 1.00 0.00 C ATOM 0 H VAL A 6 -5.522 -6.654 -0.061 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.006 -6.592 -1.518 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.980 -8.772 0.306 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.241 -10.236 -1.225 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.286 -9.021 -0.453 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -8.772 -8.807 -2.143 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.874 -9.748 -1.673 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.286 -8.292 -2.611 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.174 -8.173 -1.227 1.00 0.00 H new ATOM 73 N GLY A 7 -8.888 -5.379 0.671 1.00 0.00 N ATOM 74 CA GLY A 7 -9.762 -4.957 1.743 1.00 0.00 C ATOM 75 C GLY A 7 -8.982 -4.593 2.987 1.00 0.00 C ATOM 76 O GLY A 7 -9.518 -4.594 4.091 1.00 0.00 O ATOM 0 H GLY A 7 -8.639 -4.642 0.012 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.350 -4.099 1.417 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.466 -5.756 1.975 1.00 0.00 H new ATOM 80 N GLY A 8 -7.709 -4.266 2.798 1.00 0.00 N ATOM 81 CA GLY A 8 -6.873 -3.887 3.923 1.00 0.00 C ATOM 82 C GLY A 8 -5.594 -4.694 4.006 1.00 0.00 C ATOM 83 O GLY A 8 -4.662 -4.328 4.718 1.00 0.00 O ATOM 0 H GLY A 8 -7.242 -4.256 1.891 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.624 -2.829 3.844 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.437 -4.014 4.847 1.00 0.00 H new ATOM 87 N THR A 9 -5.558 -5.803 3.290 1.00 0.00 N ATOM 88 CA THR A 9 -4.401 -6.679 3.296 1.00 0.00 C ATOM 89 C THR A 9 -3.387 -6.322 2.215 1.00 0.00 C ATOM 90 O THR A 9 -3.688 -6.386 1.024 1.00 0.00 O ATOM 91 CB THR A 9 -4.841 -8.133 3.096 1.00 0.00 C ATOM 92 OG1 THR A 9 -6.007 -8.169 2.262 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.134 -8.808 4.428 1.00 0.00 C ATOM 0 H THR A 9 -6.322 -6.120 2.693 1.00 0.00 H new ATOM 0 HA THR A 9 -3.919 -6.551 4.265 1.00 0.00 H new ATOM 0 HB THR A 9 -4.028 -8.677 2.616 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.471 -9.023 2.385 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.444 -9.838 4.253 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.236 -8.799 5.046 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.932 -8.271 4.940 1.00 0.00 H new ATOM 101 N CYS A 10 -2.180 -5.980 2.635 1.00 0.00 N ATOM 102 CA CYS A 10 -1.112 -5.650 1.701 1.00 0.00 C ATOM 103 C CYS A 10 -0.061 -6.749 1.706 1.00 0.00 C ATOM 104 O CYS A 10 0.470 -7.106 2.756 1.00 0.00 O ATOM 105 CB CYS A 10 -0.482 -4.301 2.055 1.00 0.00 C ATOM 106 SG CYS A 10 -1.568 -2.886 1.705 1.00 0.00 S ATOM 0 H CYS A 10 -1.913 -5.923 3.618 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.535 -5.572 0.699 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.221 -4.296 3.113 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.447 -4.184 1.497 1.00 0.00 H new ATOM 111 N ASN A 11 0.220 -7.295 0.529 1.00 0.00 N ATOM 112 CA ASN A 11 1.197 -8.369 0.398 1.00 0.00 C ATOM 113 C ASN A 11 2.611 -7.835 0.600 1.00 0.00 C ATOM 114 O ASN A 11 3.423 -8.454 1.285 1.00 0.00 O ATOM 115 CB ASN A 11 1.074 -9.033 -0.980 1.00 0.00 C ATOM 116 CG ASN A 11 1.855 -10.338 -1.109 1.00 0.00 C ATOM 117 OD1 ASN A 11 1.882 -10.946 -2.175 1.00 0.00 O ATOM 118 ND2 ASN A 11 2.488 -10.787 -0.033 1.00 0.00 N ATOM 0 H ASN A 11 -0.215 -7.012 -0.349 1.00 0.00 H new ATOM 0 HA ASN A 11 0.995 -9.114 1.168 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.022 -9.229 -1.186 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.423 -8.335 -1.741 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.015 -11.659 -0.078 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.448 -10.260 0.839 1.00 0.00 H new ATOM 125 N THR A 12 2.898 -6.694 -0.012 1.00 0.00 N ATOM 126 CA THR A 12 4.212 -6.082 0.084 1.00 0.00 C ATOM 127 C THR A 12 4.506 -5.599 1.510 1.00 0.00 C ATOM 128 O THR A 12 3.832 -4.702 2.038 1.00 0.00 O ATOM 129 CB THR A 12 4.315 -4.901 -0.892 1.00 0.00 C ATOM 130 OG1 THR A 12 3.435 -5.126 -2.003 1.00 0.00 O ATOM 131 CG2 THR A 12 5.742 -4.735 -1.396 1.00 0.00 C ATOM 0 H THR A 12 2.233 -6.173 -0.583 1.00 0.00 H new ATOM 0 HA THR A 12 4.951 -6.840 -0.177 1.00 0.00 H new ATOM 0 HB THR A 12 4.028 -3.989 -0.368 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.684 -4.497 -1.958 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.789 -3.892 -2.086 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.407 -4.551 -0.552 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.054 -5.643 -1.912 1.00 0.00 H new ATOM 139 N PRO A 13 5.522 -6.194 2.150 1.00 0.00 N ATOM 140 CA PRO A 13 5.912 -5.838 3.513 1.00 0.00 C ATOM 141 C PRO A 13 6.294 -4.372 3.629 1.00 0.00 C ATOM 142 O PRO A 13 7.051 -3.845 2.813 1.00 0.00 O ATOM 143 CB PRO A 13 7.123 -6.733 3.799 1.00 0.00 C ATOM 144 CG PRO A 13 7.020 -7.848 2.817 1.00 0.00 C ATOM 145 CD PRO A 13 6.369 -7.263 1.597 1.00 0.00 C ATOM 0 HA PRO A 13 5.095 -5.983 4.219 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.057 -6.184 3.676 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.105 -7.106 4.823 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.004 -8.251 2.579 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.428 -8.670 3.220 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.106 -6.871 0.896 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.780 -8.006 1.059 1.00 0.00 H new ATOM 153 N GLY A 14 5.752 -3.719 4.642 1.00 0.00 N ATOM 154 CA GLY A 14 6.031 -2.319 4.852 1.00 0.00 C ATOM 155 C GLY A 14 5.034 -1.423 4.158 1.00 0.00 C ATOM 156 O GLY A 14 5.104 -0.199 4.277 1.00 0.00 O ATOM 0 H GLY A 14 5.121 -4.137 5.325 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.024 -2.106 5.921 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.033 -2.093 4.489 1.00 0.00 H new ATOM 160 N CYS A 15 4.104 -2.020 3.433 1.00 0.00 N ATOM 161 CA CYS A 15 3.097 -1.240 2.736 1.00 0.00 C ATOM 162 C CYS A 15 1.797 -1.203 3.522 1.00 0.00 C ATOM 163 O CYS A 15 1.194 -2.236 3.814 1.00 0.00 O ATOM 164 CB CYS A 15 2.865 -1.781 1.327 1.00 0.00 C ATOM 165 SG CYS A 15 4.392 -1.903 0.340 1.00 0.00 S ATOM 0 H CYS A 15 4.025 -3.030 3.312 1.00 0.00 H new ATOM 0 HA CYS A 15 3.467 -0.218 2.648 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.405 -2.767 1.395 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.157 -1.134 0.809 1.00 0.00 H new ATOM 170 N THR A 16 1.384 0.002 3.860 1.00 0.00 N ATOM 171 CA THR A 16 0.167 0.230 4.611 1.00 0.00 C ATOM 172 C THR A 16 -1.005 0.484 3.678 1.00 0.00 C ATOM 173 O THR A 16 -0.889 1.224 2.701 1.00 0.00 O ATOM 174 CB THR A 16 0.341 1.424 5.565 1.00 0.00 C ATOM 175 OG1 THR A 16 1.032 2.489 4.894 1.00 0.00 O ATOM 176 CG2 THR A 16 1.111 1.016 6.811 1.00 0.00 C ATOM 0 H THR A 16 1.887 0.856 3.619 1.00 0.00 H new ATOM 0 HA THR A 16 -0.041 -0.666 5.195 1.00 0.00 H new ATOM 0 HB THR A 16 -0.648 1.767 5.868 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.138 3.247 5.506 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.221 1.878 7.469 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.568 0.228 7.332 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.097 0.650 6.526 1.00 0.00 H new ATOM 184 N CYS A 17 -2.124 -0.143 3.979 1.00 0.00 N ATOM 185 CA CYS A 17 -3.316 -0.001 3.169 1.00 0.00 C ATOM 186 C CYS A 17 -3.989 1.347 3.406 1.00 0.00 C ATOM 187 O CYS A 17 -4.379 1.678 4.526 1.00 0.00 O ATOM 188 CB CYS A 17 -4.277 -1.144 3.477 1.00 0.00 C ATOM 189 SG CYS A 17 -5.837 -1.093 2.532 1.00 0.00 S ATOM 0 H CYS A 17 -2.233 -0.760 4.784 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.031 -0.042 2.118 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.774 -2.090 3.274 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.511 -1.129 4.542 1.00 0.00 H new ATOM 194 N SER A 18 -4.115 2.120 2.341 1.00 0.00 N ATOM 195 CA SER A 18 -4.734 3.432 2.392 1.00 0.00 C ATOM 196 C SER A 18 -5.356 3.745 1.035 1.00 0.00 C ATOM 197 O SER A 18 -4.698 3.608 0.006 1.00 0.00 O ATOM 198 CB SER A 18 -3.695 4.495 2.759 1.00 0.00 C ATOM 199 OG SER A 18 -3.051 4.175 3.982 1.00 0.00 O ATOM 0 H SER A 18 -3.789 1.853 1.412 1.00 0.00 H new ATOM 0 HA SER A 18 -5.511 3.437 3.156 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.954 4.574 1.964 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.179 5.468 2.842 1.00 0.00 H new ATOM 0 HG SER A 18 -2.391 4.867 4.195 1.00 0.00 H new ATOM 205 N TRP A 19 -6.626 4.144 1.037 1.00 0.00 N ATOM 206 CA TRP A 19 -7.338 4.461 -0.201 1.00 0.00 C ATOM 207 C TRP A 19 -7.245 3.285 -1.178 1.00 0.00 C ATOM 208 O TRP A 19 -6.817 3.446 -2.321 1.00 0.00 O ATOM 209 CB TRP A 19 -6.777 5.748 -0.830 1.00 0.00 C ATOM 210 CG TRP A 19 -7.618 6.302 -1.945 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.171 6.785 -3.141 1.00 0.00 C ATOM 212 CD2 TRP A 19 -9.047 6.435 -1.969 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.230 7.208 -3.906 1.00 0.00 N ATOM 214 CE2 TRP A 19 -9.392 7.003 -3.209 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.067 6.127 -1.063 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -10.712 7.270 -3.565 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.376 6.393 -1.418 1.00 0.00 C ATOM 218 CH2 TRP A 19 -11.689 6.958 -2.659 1.00 0.00 C ATOM 0 H TRP A 19 -7.185 4.256 1.883 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.389 4.631 0.030 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -6.677 6.506 -0.053 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.775 5.547 -1.210 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.135 6.828 -3.442 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.163 7.610 -4.841 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -9.836 5.689 -0.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.956 7.708 -4.522 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.171 6.161 -0.725 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.722 7.152 -2.907 1.00 0.00 H new ATOM 229 N ASP A 20 -7.624 2.102 -0.672 1.00 0.00 N ATOM 230 CA ASP A 20 -7.607 0.821 -1.409 1.00 0.00 C ATOM 231 C ASP A 20 -6.278 0.559 -2.117 1.00 0.00 C ATOM 232 O ASP A 20 -6.210 -0.225 -3.059 1.00 0.00 O ATOM 233 CB ASP A 20 -8.790 0.686 -2.401 1.00 0.00 C ATOM 234 CG ASP A 20 -8.770 1.673 -3.561 1.00 0.00 C ATOM 235 OD1 ASP A 20 -9.229 2.822 -3.385 1.00 0.00 O ATOM 236 OD2 ASP A 20 -8.276 1.314 -4.654 1.00 0.00 O ATOM 0 H ASP A 20 -7.960 2.003 0.286 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.727 0.053 -0.645 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.793 -0.327 -2.805 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -9.723 0.813 -1.851 1.00 0.00 H new ATOM 241 N LYS A 21 -5.217 1.196 -1.642 1.00 0.00 N ATOM 242 CA LYS A 21 -3.892 1.016 -2.227 1.00 0.00 C ATOM 243 C LYS A 21 -2.843 0.945 -1.131 1.00 0.00 C ATOM 244 O LYS A 21 -3.007 1.530 -0.066 1.00 0.00 O ATOM 245 CB LYS A 21 -3.576 2.161 -3.192 1.00 0.00 C ATOM 246 CG LYS A 21 -4.590 2.286 -4.318 1.00 0.00 C ATOM 247 CD LYS A 21 -4.623 3.684 -4.906 1.00 0.00 C ATOM 248 CE LYS A 21 -5.859 3.876 -5.773 1.00 0.00 C ATOM 249 NZ LYS A 21 -7.113 3.636 -5.009 1.00 0.00 N ATOM 0 H LYS A 21 -5.246 1.842 -0.853 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.880 0.080 -2.785 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.541 3.098 -2.636 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.585 2.006 -3.619 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.349 1.569 -5.103 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.580 2.028 -3.943 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.618 4.421 -4.103 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.726 3.855 -5.501 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.867 4.889 -6.175 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.816 3.196 -6.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.804 4.379 -5.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.505 2.708 -5.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.907 3.652 -3.990 1.00 0.00 H new ATOM 263 N CYS A 22 -1.774 0.220 -1.377 1.00 0.00 N ATOM 264 CA CYS A 22 -0.728 0.085 -0.383 1.00 0.00 C ATOM 265 C CYS A 22 0.338 1.157 -0.565 1.00 0.00 C ATOM 266 O CYS A 22 0.975 1.257 -1.617 1.00 0.00 O ATOM 267 CB CYS A 22 -0.119 -1.314 -0.431 1.00 0.00 C ATOM 268 SG CYS A 22 -1.358 -2.639 -0.298 1.00 0.00 S ATOM 0 H CYS A 22 -1.605 -0.282 -2.249 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.172 0.225 0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.431 -1.432 -1.365 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.603 -1.417 0.379 1.00 0.00 H new ATOM 273 N THR A 23 0.515 1.957 0.468 1.00 0.00 N ATOM 274 CA THR A 23 1.484 3.034 0.464 1.00 0.00 C ATOM 275 C THR A 23 2.602 2.748 1.451 1.00 0.00 C ATOM 276 O THR A 23 2.559 1.770 2.192 1.00 0.00 O ATOM 277 CB THR A 23 0.813 4.372 0.830 1.00 0.00 C ATOM 278 OG1 THR A 23 0.105 4.238 2.070 1.00 0.00 O ATOM 279 CG2 THR A 23 -0.148 4.818 -0.262 1.00 0.00 C ATOM 0 H THR A 23 -0.012 1.877 1.338 1.00 0.00 H new ATOM 0 HA THR A 23 1.900 3.106 -0.541 1.00 0.00 H new ATOM 0 HB THR A 23 1.592 5.127 0.932 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.318 5.092 2.299 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.608 5.765 0.022 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.398 4.946 -1.197 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.924 4.064 -0.395 1.00 0.00 H new ATOM 287 N ARG A 24 3.591 3.613 1.462 1.00 0.00 N ATOM 288 CA ARG A 24 4.717 3.481 2.364 1.00 0.00 C ATOM 289 C ARG A 24 5.191 4.870 2.754 1.00 0.00 C ATOM 290 O ARG A 24 5.492 5.687 1.886 1.00 0.00 O ATOM 291 CB ARG A 24 5.845 2.688 1.704 1.00 0.00 C ATOM 292 CG ARG A 24 6.995 2.365 2.644 1.00 0.00 C ATOM 293 CD ARG A 24 8.014 1.455 1.982 1.00 0.00 C ATOM 294 NE ARG A 24 7.422 0.186 1.558 1.00 0.00 N ATOM 295 CZ ARG A 24 8.103 -0.797 0.969 1.00 0.00 C ATOM 296 NH1 ARG A 24 9.403 -0.661 0.736 1.00 0.00 N ATOM 297 NH2 ARG A 24 7.481 -1.913 0.613 1.00 0.00 N ATOM 0 H ARG A 24 3.639 4.426 0.848 1.00 0.00 H new ATOM 0 HA ARG A 24 4.412 2.936 3.257 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.439 1.757 1.307 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.229 3.256 0.856 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.480 3.289 2.958 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.608 1.886 3.544 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.444 1.961 1.118 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.831 1.260 2.677 1.00 0.00 H new ATOM 0 HE ARG A 24 6.426 0.045 1.724 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.883 0.197 1.008 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.922 -1.415 0.285 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.482 -2.019 0.790 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.002 -2.665 0.162 1.00 0.00 H new ATOM 311 N ASN A 25 5.214 5.135 4.058 1.00 0.00 N ATOM 312 CA ASN A 25 5.616 6.441 4.588 1.00 0.00 C ATOM 313 C ASN A 25 4.697 7.530 4.032 1.00 0.00 C ATOM 314 O ASN A 25 5.122 8.644 3.742 1.00 0.00 O ATOM 315 CB ASN A 25 7.080 6.745 4.246 1.00 0.00 C ATOM 316 CG ASN A 25 7.755 7.632 5.281 1.00 0.00 C ATOM 317 OD1 ASN A 25 7.270 8.707 5.616 1.00 0.00 O ATOM 318 ND2 ASN A 25 8.891 7.182 5.792 1.00 0.00 N ATOM 0 H ASN A 25 4.957 4.457 4.775 1.00 0.00 H new ATOM 0 HA ASN A 25 5.525 6.419 5.674 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.631 5.808 4.162 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.127 7.231 3.271 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.392 7.735 6.488 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.265 6.283 5.490 1.00 0.00 H new ATOM 325 N GLY A 26 3.426 7.174 3.882 1.00 0.00 N ATOM 326 CA GLY A 26 2.433 8.098 3.360 1.00 0.00 C ATOM 327 C GLY A 26 2.629 8.412 1.886 1.00 0.00 C ATOM 328 O GLY A 26 2.084 9.391 1.378 1.00 0.00 O ATOM 0 H GLY A 26 3.061 6.250 4.116 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.439 7.675 3.506 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.472 9.025 3.931 1.00 0.00 H new ATOM 332 N LEU A 27 3.401 7.583 1.195 1.00 0.00 N ATOM 333 CA LEU A 27 3.661 7.787 -0.223 1.00 0.00 C ATOM 334 C LEU A 27 3.344 6.524 -1.016 1.00 0.00 C ATOM 335 O LEU A 27 3.665 5.414 -0.585 1.00 0.00 O ATOM 336 CB LEU A 27 5.124 8.186 -0.445 1.00 0.00 C ATOM 337 CG LEU A 27 5.550 9.506 0.203 1.00 0.00 C ATOM 338 CD1 LEU A 27 7.046 9.721 0.035 1.00 0.00 C ATOM 339 CD2 LEU A 27 4.775 10.671 -0.397 1.00 0.00 C ATOM 0 H LEU A 27 3.858 6.763 1.594 1.00 0.00 H new ATOM 0 HA LEU A 27 3.015 8.592 -0.574 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.762 7.390 -0.062 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.306 8.252 -1.518 1.00 0.00 H new ATOM 0 HG LEU A 27 5.324 9.455 1.268 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.333 10.664 0.501 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.587 8.902 0.510 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.292 9.751 -1.026 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.091 11.601 0.076 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.970 10.724 -1.468 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.708 10.523 -0.229 1.00 0.00 H new ATOM 351 N PRO A 28 2.706 6.669 -2.189 1.00 0.00 N ATOM 352 CA PRO A 28 2.348 5.536 -3.048 1.00 0.00 C ATOM 353 C PRO A 28 3.562 4.960 -3.771 1.00 0.00 C ATOM 354 O PRO A 28 3.668 5.021 -4.993 1.00 0.00 O ATOM 355 CB PRO A 28 1.353 6.143 -4.037 1.00 0.00 C ATOM 356 CG PRO A 28 1.737 7.580 -4.124 1.00 0.00 C ATOM 357 CD PRO A 28 2.283 7.958 -2.771 1.00 0.00 C ATOM 0 HA PRO A 28 1.937 4.699 -2.483 1.00 0.00 H new ATOM 0 HB2 PRO A 28 1.415 5.657 -5.010 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.327 6.027 -3.688 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.485 7.736 -4.902 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.876 8.197 -4.381 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.119 8.652 -2.857 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.526 8.445 -2.156 1.00 0.00 H new ATOM 365 N VAL A 29 4.479 4.419 -2.990 1.00 0.00 N ATOM 366 CA VAL A 29 5.709 3.843 -3.520 1.00 0.00 C ATOM 367 C VAL A 29 5.519 2.371 -3.874 1.00 0.00 C ATOM 368 O VAL A 29 6.124 1.865 -4.815 1.00 0.00 O ATOM 369 CB VAL A 29 6.868 3.977 -2.503 1.00 0.00 C ATOM 370 CG1 VAL A 29 8.177 3.470 -3.094 1.00 0.00 C ATOM 371 CG2 VAL A 29 7.015 5.420 -2.043 1.00 0.00 C ATOM 0 H VAL A 29 4.396 4.365 -1.975 1.00 0.00 H new ATOM 0 HA VAL A 29 5.961 4.397 -4.424 1.00 0.00 H new ATOM 0 HB VAL A 29 6.626 3.361 -1.637 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.974 3.576 -2.358 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.071 2.420 -3.365 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.424 4.051 -3.983 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.835 5.492 -1.329 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.225 6.056 -2.903 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.090 5.746 -1.568 1.00 0.00 H new TER 381 VAL A 29