USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 68:sc= 0.585 USER MOD Set 1.2: A 18 SER OG : rot -140:sc= 0.988 USER MOD Set 1.3: A 23 THR OG1 : rot -113:sc= 1.68 USER MOD Single : A 1 CYS N :NH3+ 158:sc= 0.274 (180deg=0.111) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 12 THR OG1 : rot 87:sc= 1.27 USER MOD Single : A 25 ASN : amide:sc= -0.405 X(o=-0.41,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.961 2.048 -5.502 1.00 0.00 N ATOM 2 CA CYS A 1 4.287 0.631 -5.452 1.00 0.00 C ATOM 3 C CYS A 1 3.838 -0.063 -6.725 1.00 0.00 C ATOM 4 O CYS A 1 4.396 -1.085 -7.114 1.00 0.00 O ATOM 5 CB CYS A 1 3.612 -0.011 -4.232 1.00 0.00 C ATOM 6 SG CYS A 1 3.666 1.045 -2.749 1.00 0.00 S ATOM 0 H3 CYS A 1 3.920 2.429 -4.535 1.00 0.00 H new ATOM 0 HA CYS A 1 5.368 0.520 -5.364 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.573 -0.234 -4.474 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.099 -0.961 -4.012 1.00 0.00 H new ATOM 11 N GLY A 2 2.799 0.486 -7.356 1.00 0.00 N ATOM 12 CA GLY A 2 2.265 -0.120 -8.560 1.00 0.00 C ATOM 13 C GLY A 2 1.701 -1.480 -8.230 1.00 0.00 C ATOM 14 O GLY A 2 1.733 -2.409 -9.034 1.00 0.00 O ATOM 0 H GLY A 2 2.322 1.335 -7.054 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.488 0.515 -8.986 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.049 -0.212 -9.312 1.00 0.00 H new ATOM 18 N GLU A 3 1.213 -1.574 -7.006 1.00 0.00 N ATOM 19 CA GLU A 3 0.663 -2.793 -6.463 1.00 0.00 C ATOM 20 C GLU A 3 -0.712 -2.521 -5.878 1.00 0.00 C ATOM 21 O GLU A 3 -0.985 -1.419 -5.399 1.00 0.00 O ATOM 22 CB GLU A 3 1.619 -3.312 -5.390 1.00 0.00 C ATOM 23 CG GLU A 3 1.121 -4.510 -4.613 1.00 0.00 C ATOM 24 CD GLU A 3 2.133 -4.991 -3.597 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.577 -4.179 -2.753 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.489 -6.179 -3.631 1.00 0.00 O ATOM 0 H GLU A 3 1.190 -0.790 -6.354 1.00 0.00 H new ATOM 0 HA GLU A 3 0.552 -3.545 -7.245 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.565 -3.573 -5.864 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.826 -2.504 -4.688 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.192 -4.251 -4.104 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.890 -5.320 -5.305 1.00 0.00 H new ATOM 33 N THR A 4 -1.570 -3.518 -5.922 1.00 0.00 N ATOM 34 CA THR A 4 -2.916 -3.385 -5.394 1.00 0.00 C ATOM 35 C THR A 4 -3.091 -4.204 -4.132 1.00 0.00 C ATOM 36 O THR A 4 -2.595 -5.325 -4.040 1.00 0.00 O ATOM 37 CB THR A 4 -3.984 -3.839 -6.398 1.00 0.00 C ATOM 38 OG1 THR A 4 -3.658 -5.142 -6.900 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.120 -2.855 -7.551 1.00 0.00 C ATOM 0 H THR A 4 -1.361 -4.434 -6.319 1.00 0.00 H new ATOM 0 HA THR A 4 -3.048 -2.324 -5.183 1.00 0.00 H new ATOM 0 HB THR A 4 -4.941 -3.878 -5.878 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.344 -5.427 -7.539 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.885 -3.208 -8.243 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.405 -1.877 -7.163 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.167 -2.774 -8.074 1.00 0.00 H new ATOM 47 N CYS A 5 -3.840 -3.671 -3.185 1.00 0.00 N ATOM 48 CA CYS A 5 -4.110 -4.396 -1.955 1.00 0.00 C ATOM 49 C CYS A 5 -5.593 -4.672 -1.853 1.00 0.00 C ATOM 50 O CYS A 5 -6.211 -4.495 -0.806 1.00 0.00 O ATOM 51 CB CYS A 5 -3.599 -3.661 -0.713 1.00 0.00 C ATOM 52 SG CYS A 5 -4.420 -2.082 -0.327 1.00 0.00 S ATOM 0 H CYS A 5 -4.269 -2.747 -3.241 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.564 -5.339 -1.993 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.706 -4.323 0.146 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.533 -3.472 -0.840 1.00 0.00 H new ATOM 57 N VAL A 6 -6.151 -5.121 -2.967 1.00 0.00 N ATOM 58 CA VAL A 6 -7.566 -5.450 -3.049 1.00 0.00 C ATOM 59 C VAL A 6 -7.925 -6.474 -1.974 1.00 0.00 C ATOM 60 O VAL A 6 -9.021 -6.451 -1.417 1.00 0.00 O ATOM 61 CB VAL A 6 -7.940 -6.005 -4.441 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.450 -6.065 -4.608 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.312 -5.165 -5.544 1.00 0.00 C ATOM 0 H VAL A 6 -5.638 -5.267 -3.836 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.132 -4.532 -2.888 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.547 -7.019 -4.519 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.692 -6.459 -5.595 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.875 -6.716 -3.844 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.868 -5.063 -4.505 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.589 -5.574 -6.516 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.670 -4.138 -5.468 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.227 -5.180 -5.440 1.00 0.00 H new ATOM 73 N GLY A 7 -6.972 -7.352 -1.672 1.00 0.00 N ATOM 74 CA GLY A 7 -7.179 -8.353 -0.648 1.00 0.00 C ATOM 75 C GLY A 7 -6.539 -7.958 0.672 1.00 0.00 C ATOM 76 O GLY A 7 -6.245 -8.814 1.505 1.00 0.00 O ATOM 0 H GLY A 7 -6.057 -7.385 -2.122 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.248 -8.506 -0.501 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.764 -9.304 -0.982 1.00 0.00 H new ATOM 80 N GLY A 8 -6.320 -6.655 0.858 1.00 0.00 N ATOM 81 CA GLY A 8 -5.717 -6.159 2.081 1.00 0.00 C ATOM 82 C GLY A 8 -4.308 -6.670 2.284 1.00 0.00 C ATOM 83 O GLY A 8 -3.921 -7.020 3.397 1.00 0.00 O ATOM 0 H GLY A 8 -6.552 -5.933 0.176 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.705 -5.069 2.060 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.332 -6.454 2.931 1.00 0.00 H new ATOM 87 N THR A 9 -3.542 -6.726 1.206 1.00 0.00 N ATOM 88 CA THR A 9 -2.175 -7.213 1.276 1.00 0.00 C ATOM 89 C THR A 9 -1.271 -6.487 0.289 1.00 0.00 C ATOM 90 O THR A 9 -1.697 -6.123 -0.805 1.00 0.00 O ATOM 91 CB THR A 9 -2.113 -8.723 0.985 1.00 0.00 C ATOM 92 OG1 THR A 9 -3.404 -9.196 0.568 1.00 0.00 O ATOM 93 CG2 THR A 9 -1.650 -9.497 2.210 1.00 0.00 C ATOM 0 H THR A 9 -3.844 -6.441 0.274 1.00 0.00 H new ATOM 0 HA THR A 9 -1.824 -7.019 2.290 1.00 0.00 H new ATOM 0 HB THR A 9 -1.392 -8.886 0.184 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.356 -10.157 0.383 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.615 -10.561 1.976 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.656 -9.157 2.501 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.346 -9.328 3.031 1.00 0.00 H new ATOM 101 N CYS A 10 -0.022 -6.303 0.688 1.00 0.00 N ATOM 102 CA CYS A 10 0.979 -5.651 -0.143 1.00 0.00 C ATOM 103 C CYS A 10 2.306 -6.364 0.041 1.00 0.00 C ATOM 104 O CYS A 10 2.735 -6.606 1.172 1.00 0.00 O ATOM 105 CB CYS A 10 1.151 -4.172 0.227 1.00 0.00 C ATOM 106 SG CYS A 10 -0.359 -3.158 0.081 1.00 0.00 S ATOM 0 H CYS A 10 0.327 -6.602 1.599 1.00 0.00 H new ATOM 0 HA CYS A 10 0.647 -5.702 -1.180 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.514 -4.110 1.253 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.923 -3.741 -0.411 1.00 0.00 H new ATOM 111 N ASN A 11 2.943 -6.705 -1.059 1.00 0.00 N ATOM 112 CA ASN A 11 4.218 -7.394 -1.020 1.00 0.00 C ATOM 113 C ASN A 11 5.362 -6.394 -0.985 1.00 0.00 C ATOM 114 O ASN A 11 6.438 -6.696 -0.465 1.00 0.00 O ATOM 115 CB ASN A 11 4.368 -8.342 -2.213 1.00 0.00 C ATOM 116 CG ASN A 11 3.501 -9.584 -2.084 1.00 0.00 C ATOM 117 OD1 ASN A 11 2.275 -9.509 -2.049 1.00 0.00 O ATOM 118 ND2 ASN A 11 4.137 -10.742 -2.000 1.00 0.00 N ATOM 0 H ASN A 11 2.596 -6.515 -1.999 1.00 0.00 H new ATOM 0 HA ASN A 11 4.251 -7.992 -0.109 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.104 -7.813 -3.129 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.412 -8.640 -2.307 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.608 -11.609 -1.903 1.00 0.00 H new ATOM 0 HD22 ASN A 11 5.156 -10.768 -2.032 1.00 0.00 H new ATOM 125 N THR A 12 5.127 -5.206 -1.537 1.00 0.00 N ATOM 126 CA THR A 12 6.148 -4.168 -1.557 1.00 0.00 C ATOM 127 C THR A 12 6.461 -3.706 -0.134 1.00 0.00 C ATOM 128 O THR A 12 5.589 -3.185 0.572 1.00 0.00 O ATOM 129 CB THR A 12 5.707 -2.952 -2.384 1.00 0.00 C ATOM 130 OG1 THR A 12 4.951 -3.376 -3.525 1.00 0.00 O ATOM 131 CG2 THR A 12 6.920 -2.158 -2.851 1.00 0.00 C ATOM 0 H THR A 12 4.244 -4.942 -1.973 1.00 0.00 H new ATOM 0 HA THR A 12 7.036 -4.600 -2.017 1.00 0.00 H new ATOM 0 HB THR A 12 5.085 -2.318 -1.753 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.007 -3.464 -3.278 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.590 -1.299 -3.436 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.484 -1.812 -1.985 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.556 -2.794 -3.467 1.00 0.00 H new ATOM 139 N PRO A 13 7.706 -3.902 0.315 1.00 0.00 N ATOM 140 CA PRO A 13 8.118 -3.522 1.661 1.00 0.00 C ATOM 141 C PRO A 13 8.056 -2.023 1.904 1.00 0.00 C ATOM 142 O PRO A 13 8.800 -1.242 1.310 1.00 0.00 O ATOM 143 CB PRO A 13 9.563 -4.012 1.761 1.00 0.00 C ATOM 144 CG PRO A 13 9.727 -4.988 0.646 1.00 0.00 C ATOM 145 CD PRO A 13 8.802 -4.525 -0.439 1.00 0.00 C ATOM 0 HA PRO A 13 7.453 -3.956 2.408 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.266 -3.185 1.666 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.753 -4.482 2.726 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.759 -5.013 0.296 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.476 -5.998 0.970 1.00 0.00 H new ATOM 0 HD2 PRO A 13 9.287 -3.815 -1.109 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.451 -5.354 -1.053 1.00 0.00 H new ATOM 153 N GLY A 14 7.160 -1.632 2.793 1.00 0.00 N ATOM 154 CA GLY A 14 7.004 -0.237 3.123 1.00 0.00 C ATOM 155 C GLY A 14 5.736 0.340 2.551 1.00 0.00 C ATOM 156 O GLY A 14 5.399 1.497 2.809 1.00 0.00 O ATOM 0 H GLY A 14 6.534 -2.262 3.295 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.999 -0.119 4.207 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.860 0.323 2.745 1.00 0.00 H new ATOM 160 N CYS A 15 5.036 -0.457 1.764 1.00 0.00 N ATOM 161 CA CYS A 15 3.799 -0.004 1.155 1.00 0.00 C ATOM 162 C CYS A 15 2.599 -0.299 2.044 1.00 0.00 C ATOM 163 O CYS A 15 2.342 -1.445 2.416 1.00 0.00 O ATOM 164 CB CYS A 15 3.625 -0.629 -0.225 1.00 0.00 C ATOM 165 SG CYS A 15 4.817 0.011 -1.444 1.00 0.00 S ATOM 0 H CYS A 15 5.301 -1.415 1.533 1.00 0.00 H new ATOM 0 HA CYS A 15 3.858 1.078 1.038 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.738 -1.710 -0.146 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.612 -0.439 -0.580 1.00 0.00 H new ATOM 170 N THR A 16 1.867 0.751 2.372 1.00 0.00 N ATOM 171 CA THR A 16 0.684 0.649 3.202 1.00 0.00 C ATOM 172 C THR A 16 -0.547 0.418 2.340 1.00 0.00 C ATOM 173 O THR A 16 -0.663 0.988 1.258 1.00 0.00 O ATOM 174 CB THR A 16 0.496 1.929 4.034 1.00 0.00 C ATOM 175 OG1 THR A 16 0.884 3.075 3.260 1.00 0.00 O ATOM 176 CG2 THR A 16 1.316 1.868 5.313 1.00 0.00 C ATOM 0 H THR A 16 2.079 1.701 2.068 1.00 0.00 H new ATOM 0 HA THR A 16 0.814 -0.197 3.877 1.00 0.00 H new ATOM 0 HB THR A 16 -0.557 2.013 4.304 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.253 3.200 2.521 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.167 2.784 5.885 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.998 1.012 5.909 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.372 1.764 5.064 1.00 0.00 H new ATOM 184 N CYS A 17 -1.462 -0.413 2.805 1.00 0.00 N ATOM 185 CA CYS A 17 -2.663 -0.680 2.038 1.00 0.00 C ATOM 186 C CYS A 17 -3.595 0.524 2.051 1.00 0.00 C ATOM 187 O CYS A 17 -3.849 1.134 3.089 1.00 0.00 O ATOM 188 CB CYS A 17 -3.401 -1.916 2.554 1.00 0.00 C ATOM 189 SG CYS A 17 -4.934 -2.299 1.632 1.00 0.00 S ATOM 0 H CYS A 17 -1.399 -0.907 3.695 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.351 -0.875 1.012 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.732 -2.775 2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.648 -1.768 3.605 1.00 0.00 H new ATOM 194 N SER A 18 -4.097 0.841 0.881 1.00 0.00 N ATOM 195 CA SER A 18 -5.016 1.939 0.677 1.00 0.00 C ATOM 196 C SER A 18 -5.945 1.520 -0.445 1.00 0.00 C ATOM 197 O SER A 18 -5.854 2.023 -1.566 1.00 0.00 O ATOM 198 CB SER A 18 -4.253 3.218 0.327 1.00 0.00 C ATOM 199 OG SER A 18 -3.258 3.490 1.303 1.00 0.00 O ATOM 0 H SER A 18 -3.874 0.333 0.025 1.00 0.00 H new ATOM 0 HA SER A 18 -5.585 2.157 1.581 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.789 3.114 -0.654 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.947 4.056 0.264 1.00 0.00 H new ATOM 0 HG SER A 18 -3.230 4.453 1.482 1.00 0.00 H new ATOM 205 N TRP A 19 -6.770 0.517 -0.122 1.00 0.00 N ATOM 206 CA TRP A 19 -7.700 -0.117 -1.055 1.00 0.00 C ATOM 207 C TRP A 19 -8.160 0.808 -2.180 1.00 0.00 C ATOM 208 O TRP A 19 -8.602 1.933 -1.942 1.00 0.00 O ATOM 209 CB TRP A 19 -8.924 -0.670 -0.315 1.00 0.00 C ATOM 210 CG TRP A 19 -9.585 -1.771 -1.083 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.389 -3.111 -0.926 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.498 -1.623 -2.175 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.128 -3.806 -1.851 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.820 -2.914 -2.629 1.00 0.00 C ATOM 215 CE3 TRP A 19 -11.076 -0.521 -2.809 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.691 -3.130 -3.693 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.934 -0.736 -3.865 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.234 -2.028 -4.298 1.00 0.00 C ATOM 0 H TRP A 19 -6.808 0.117 0.816 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.143 -0.933 -1.517 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.620 -1.041 0.664 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -9.639 0.134 -0.143 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.747 -3.560 -0.183 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.157 -4.821 -1.944 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.854 0.482 -2.477 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.929 -4.128 -4.029 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.382 0.109 -4.366 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.910 -2.162 -5.129 1.00 0.00 H new ATOM 229 N PRO A 20 -8.052 0.330 -3.432 1.00 0.00 N ATOM 230 CA PRO A 20 -7.536 -1.000 -3.750 1.00 0.00 C ATOM 231 C PRO A 20 -6.067 -0.995 -4.156 1.00 0.00 C ATOM 232 O PRO A 20 -5.617 -1.891 -4.864 1.00 0.00 O ATOM 233 CB PRO A 20 -8.394 -1.366 -4.955 1.00 0.00 C ATOM 234 CG PRO A 20 -8.617 -0.067 -5.673 1.00 0.00 C ATOM 235 CD PRO A 20 -8.438 1.044 -4.657 1.00 0.00 C ATOM 0 HA PRO A 20 -7.584 -1.681 -2.900 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.890 -2.090 -5.595 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.338 -1.815 -4.647 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.909 0.045 -6.494 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.616 -0.034 -6.107 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.670 1.752 -4.968 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.358 1.612 -4.517 1.00 0.00 H new ATOM 243 N VAL A 21 -5.329 0.020 -3.744 1.00 0.00 N ATOM 244 CA VAL A 21 -3.929 0.134 -4.135 1.00 0.00 C ATOM 245 C VAL A 21 -2.981 0.385 -2.965 1.00 0.00 C ATOM 246 O VAL A 21 -3.322 1.053 -1.995 1.00 0.00 O ATOM 247 CB VAL A 21 -3.762 1.254 -5.180 1.00 0.00 C ATOM 248 CG1 VAL A 21 -4.102 0.740 -6.572 1.00 0.00 C ATOM 249 CG2 VAL A 21 -4.657 2.433 -4.828 1.00 0.00 C ATOM 0 H VAL A 21 -5.668 0.772 -3.144 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.655 -0.832 -4.558 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.722 1.581 -5.175 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.979 1.544 -7.297 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.437 -0.085 -6.828 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.135 0.392 -6.589 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.532 3.220 -5.572 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.697 2.109 -4.814 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.383 2.817 -3.845 1.00 0.00 H new ATOM 259 N CYS A 22 -1.779 -0.161 -3.079 1.00 0.00 N ATOM 260 CA CYS A 22 -0.754 -0.006 -2.057 1.00 0.00 C ATOM 261 C CYS A 22 -0.042 1.335 -2.218 1.00 0.00 C ATOM 262 O CYS A 22 0.446 1.668 -3.303 1.00 0.00 O ATOM 263 CB CYS A 22 0.246 -1.162 -2.153 1.00 0.00 C ATOM 264 SG CYS A 22 -0.513 -2.803 -1.913 1.00 0.00 S ATOM 0 H CYS A 22 -1.487 -0.722 -3.879 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.223 -0.025 -1.073 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.729 -1.133 -3.130 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.027 -1.019 -1.406 1.00 0.00 H new ATOM 269 N THR A 23 0.007 2.104 -1.142 1.00 0.00 N ATOM 270 CA THR A 23 0.648 3.406 -1.160 1.00 0.00 C ATOM 271 C THR A 23 2.029 3.354 -0.526 1.00 0.00 C ATOM 272 O THR A 23 2.262 2.628 0.438 1.00 0.00 O ATOM 273 CB THR A 23 -0.191 4.464 -0.421 1.00 0.00 C ATOM 274 OG1 THR A 23 -0.569 3.977 0.875 1.00 0.00 O ATOM 275 CG2 THR A 23 -1.434 4.826 -1.216 1.00 0.00 C ATOM 0 H THR A 23 -0.393 1.845 -0.240 1.00 0.00 H new ATOM 0 HA THR A 23 0.738 3.687 -2.209 1.00 0.00 H new ATOM 0 HB THR A 23 0.419 5.360 -0.307 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.540 3.845 0.905 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.009 5.575 -0.671 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.141 5.228 -2.186 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.045 3.935 -1.362 1.00 0.00 H new ATOM 283 N ARG A 24 2.930 4.150 -1.054 1.00 0.00 N ATOM 284 CA ARG A 24 4.274 4.236 -0.532 1.00 0.00 C ATOM 285 C ARG A 24 4.500 5.654 -0.037 1.00 0.00 C ATOM 286 O ARG A 24 4.422 6.608 -0.810 1.00 0.00 O ATOM 287 CB ARG A 24 5.293 3.855 -1.610 1.00 0.00 C ATOM 288 CG ARG A 24 6.743 3.920 -1.151 1.00 0.00 C ATOM 289 CD ARG A 24 6.957 3.185 0.166 1.00 0.00 C ATOM 290 NE ARG A 24 8.356 3.233 0.594 1.00 0.00 N ATOM 291 CZ ARG A 24 8.758 3.072 1.856 1.00 0.00 C ATOM 292 NH1 ARG A 24 7.867 2.888 2.825 1.00 0.00 N ATOM 293 NH2 ARG A 24 10.054 3.098 2.150 1.00 0.00 N ATOM 0 H ARG A 24 2.752 4.755 -1.856 1.00 0.00 H new ATOM 0 HA ARG A 24 4.404 3.537 0.294 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.078 2.844 -1.955 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.165 4.518 -2.466 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.386 3.486 -1.917 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.041 4.962 -1.037 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.326 3.628 0.936 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.646 2.146 0.057 1.00 0.00 H new ATOM 0 HE ARG A 24 9.068 3.400 -0.117 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.871 2.869 2.605 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.179 2.765 3.788 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.742 3.241 1.411 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.361 2.975 3.115 1.00 0.00 H new ATOM 307 N ASN A 25 4.740 5.783 1.260 1.00 0.00 N ATOM 308 CA ASN A 25 4.948 7.085 1.895 1.00 0.00 C ATOM 309 C ASN A 25 3.714 7.967 1.721 1.00 0.00 C ATOM 310 O ASN A 25 3.817 9.188 1.633 1.00 0.00 O ATOM 311 CB ASN A 25 6.182 7.804 1.326 1.00 0.00 C ATOM 312 CG ASN A 25 7.432 6.946 1.337 1.00 0.00 C ATOM 313 OD1 ASN A 25 7.797 6.360 2.355 1.00 0.00 O ATOM 314 ND2 ASN A 25 8.104 6.874 0.197 1.00 0.00 N ATOM 0 H ASN A 25 4.797 4.994 1.903 1.00 0.00 H new ATOM 0 HA ASN A 25 5.119 6.905 2.956 1.00 0.00 H new ATOM 0 HB2 ASN A 25 5.973 8.116 0.303 1.00 0.00 H new ATOM 0 HB3 ASN A 25 6.366 8.709 1.904 1.00 0.00 H new ATOM 0 HD21 ASN A 25 8.957 6.317 0.142 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.768 7.375 -0.626 1.00 0.00 H new ATOM 321 N GLY A 26 2.545 7.338 1.688 1.00 0.00 N ATOM 322 CA GLY A 26 1.305 8.080 1.545 1.00 0.00 C ATOM 323 C GLY A 26 0.824 8.222 0.106 1.00 0.00 C ATOM 324 O GLY A 26 -0.317 8.618 -0.122 1.00 0.00 O ATOM 0 H GLY A 26 2.433 6.327 1.758 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.529 7.585 2.128 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.438 9.074 1.971 1.00 0.00 H new ATOM 328 N LEU A 27 1.669 7.907 -0.871 1.00 0.00 N ATOM 329 CA LEU A 27 1.265 8.027 -2.273 1.00 0.00 C ATOM 330 C LEU A 27 1.558 6.740 -3.037 1.00 0.00 C ATOM 331 O LEU A 27 2.604 6.129 -2.859 1.00 0.00 O ATOM 332 CB LEU A 27 1.941 9.229 -2.956 1.00 0.00 C ATOM 333 CG LEU A 27 3.475 9.211 -3.016 1.00 0.00 C ATOM 334 CD1 LEU A 27 3.961 10.085 -4.162 1.00 0.00 C ATOM 335 CD2 LEU A 27 4.076 9.697 -1.706 1.00 0.00 C ATOM 0 H LEU A 27 2.621 7.572 -0.725 1.00 0.00 H new ATOM 0 HA LEU A 27 0.189 8.199 -2.288 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.561 9.300 -3.975 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.631 10.135 -2.436 1.00 0.00 H new ATOM 0 HG LEU A 27 3.798 8.183 -3.183 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.050 10.066 -4.197 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.561 9.707 -5.103 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.620 11.109 -4.008 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.164 9.675 -1.774 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.746 10.717 -1.510 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.750 9.048 -0.893 1.00 0.00 H new ATOM 347 N PRO A 28 0.620 6.296 -3.886 1.00 0.00 N ATOM 348 CA PRO A 28 0.774 5.061 -4.660 1.00 0.00 C ATOM 349 C PRO A 28 1.940 5.107 -5.641 1.00 0.00 C ATOM 350 O PRO A 28 1.856 5.723 -6.702 1.00 0.00 O ATOM 351 CB PRO A 28 -0.548 4.930 -5.420 1.00 0.00 C ATOM 352 CG PRO A 28 -1.502 5.831 -4.713 1.00 0.00 C ATOM 353 CD PRO A 28 -0.673 6.947 -4.147 1.00 0.00 C ATOM 0 HA PRO A 28 0.992 4.218 -4.005 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -0.432 5.222 -6.464 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.904 3.900 -5.415 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -2.257 6.215 -5.399 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -2.030 5.298 -3.923 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.574 7.774 -4.850 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.112 7.354 -3.236 1.00 0.00 H new ATOM 361 N VAL A 29 3.022 4.434 -5.276 1.00 0.00 N ATOM 362 CA VAL A 29 4.221 4.368 -6.110 1.00 0.00 C ATOM 363 C VAL A 29 4.705 2.919 -6.169 1.00 0.00 C ATOM 364 O VAL A 29 5.713 2.595 -6.792 1.00 0.00 O ATOM 365 CB VAL A 29 5.359 5.273 -5.561 1.00 0.00 C ATOM 366 CG1 VAL A 29 6.492 5.410 -6.568 1.00 0.00 C ATOM 367 CG2 VAL A 29 4.831 6.648 -5.181 1.00 0.00 C ATOM 0 H VAL A 29 3.097 3.920 -4.398 1.00 0.00 H new ATOM 0 HA VAL A 29 3.964 4.728 -7.106 1.00 0.00 H new ATOM 0 HB VAL A 29 5.751 4.791 -4.665 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.272 6.049 -6.154 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.907 4.426 -6.785 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.110 5.854 -7.487 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.649 7.259 -4.800 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.398 7.127 -6.059 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.067 6.544 -4.411 1.00 0.00 H new TER 377 VAL A 29