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 67:sc= 0.566 USER MOD Set 1.2: A 18 SER OG : rot -141:sc= 1.02 USER MOD Set 1.3: A 23 THR OG1 : rot -109:sc= 1.7 USER MOD Single : A 1 CYS N :NH3+ -156:sc= -0.0679 (180deg=-0.0724) 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= 1.18 K(o=1.2,f=-0.088) USER MOD Single : A 12 THR OG1 : rot 88:sc= 1.32 USER MOD Single : A 25 ASN : amide:sc= -0.503 K(o=-0.5,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.865 2.009 -5.623 1.00 0.00 N ATOM 2 CA CYS A 1 4.288 0.620 -5.515 1.00 0.00 C ATOM 3 C CYS A 1 3.896 -0.143 -6.768 1.00 0.00 C ATOM 4 O CYS A 1 4.476 -1.178 -7.081 1.00 0.00 O ATOM 5 CB CYS A 1 3.645 -0.033 -4.286 1.00 0.00 C ATOM 6 SG CYS A 1 3.744 0.997 -2.788 1.00 0.00 S ATOM 0 H3 CYS A 1 4.455 2.601 -5.004 1.00 0.00 H new ATOM 0 HA CYS A 1 5.372 0.591 -5.406 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.598 -0.247 -4.503 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.133 -0.989 -4.094 1.00 0.00 H new ATOM 11 N GLY A 2 2.877 0.365 -7.460 1.00 0.00 N ATOM 12 CA GLY A 2 2.385 -0.303 -8.648 1.00 0.00 C ATOM 13 C GLY A 2 1.772 -1.626 -8.263 1.00 0.00 C ATOM 14 O GLY A 2 1.781 -2.590 -9.025 1.00 0.00 O ATOM 0 H GLY A 2 2.386 1.226 -7.217 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.645 0.321 -9.149 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.200 -0.460 -9.354 1.00 0.00 H new ATOM 18 N GLU A 3 1.263 -1.654 -7.041 1.00 0.00 N ATOM 19 CA GLU A 3 0.663 -2.838 -6.472 1.00 0.00 C ATOM 20 C GLU A 3 -0.727 -2.530 -5.942 1.00 0.00 C ATOM 21 O GLU A 3 -1.005 -1.404 -5.518 1.00 0.00 O ATOM 22 CB GLU A 3 1.542 -3.351 -5.332 1.00 0.00 C ATOM 23 CG GLU A 3 1.116 -4.704 -4.811 1.00 0.00 C ATOM 24 CD GLU A 3 1.983 -5.218 -3.684 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.806 -4.447 -3.142 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.832 -6.399 -3.325 1.00 0.00 O ATOM 0 H GLU A 3 1.257 -0.847 -6.417 1.00 0.00 H new ATOM 0 HA GLU A 3 0.579 -3.599 -7.248 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.574 -3.411 -5.677 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.521 -2.631 -4.514 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.084 -4.643 -4.466 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.136 -5.422 -5.630 1.00 0.00 H new ATOM 33 N THR A 4 -1.583 -3.532 -5.944 1.00 0.00 N ATOM 34 CA THR A 4 -2.930 -3.379 -5.439 1.00 0.00 C ATOM 35 C THR A 4 -3.117 -4.208 -4.182 1.00 0.00 C ATOM 36 O THR A 4 -2.599 -5.317 -4.080 1.00 0.00 O ATOM 37 CB THR A 4 -3.996 -3.796 -6.465 1.00 0.00 C ATOM 38 OG1 THR A 4 -3.665 -5.069 -7.036 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.140 -2.760 -7.570 1.00 0.00 C ATOM 0 H THR A 4 -1.367 -4.466 -6.292 1.00 0.00 H new ATOM 0 HA THR A 4 -3.061 -2.319 -5.223 1.00 0.00 H new ATOM 0 HB THR A 4 -4.949 -3.870 -5.940 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.352 -5.324 -7.686 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.902 -3.087 -8.278 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.434 -1.804 -7.136 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.188 -2.646 -8.088 1.00 0.00 H new ATOM 47 N CYS A 5 -3.878 -3.688 -3.240 1.00 0.00 N ATOM 48 CA CYS A 5 -4.139 -4.424 -2.016 1.00 0.00 C ATOM 49 C CYS A 5 -5.616 -4.720 -1.915 1.00 0.00 C ATOM 50 O CYS A 5 -6.247 -4.525 -0.880 1.00 0.00 O ATOM 51 CB CYS A 5 -3.632 -3.693 -0.767 1.00 0.00 C ATOM 52 SG CYS A 5 -4.496 -2.147 -0.346 1.00 0.00 S ATOM 0 H CYS A 5 -4.322 -2.771 -3.295 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.583 -5.360 -2.062 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.707 -4.371 0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.574 -3.470 -0.905 1.00 0.00 H new ATOM 57 N VAL A 6 -6.154 -5.206 -3.020 1.00 0.00 N ATOM 58 CA VAL A 6 -7.561 -5.563 -3.103 1.00 0.00 C ATOM 59 C VAL A 6 -7.891 -6.590 -2.024 1.00 0.00 C ATOM 60 O VAL A 6 -8.991 -6.603 -1.475 1.00 0.00 O ATOM 61 CB VAL A 6 -7.922 -6.128 -4.493 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.430 -6.215 -4.661 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.309 -5.276 -5.596 1.00 0.00 C ATOM 0 H VAL A 6 -5.631 -5.364 -3.882 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.150 -4.659 -2.948 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.510 -7.134 -4.569 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.664 -6.616 -5.647 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.844 -6.871 -3.895 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.865 -5.221 -4.561 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.576 -5.692 -6.568 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.688 -4.257 -5.521 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.224 -5.269 -5.490 1.00 0.00 H new ATOM 73 N GLY A 7 -6.907 -7.427 -1.708 1.00 0.00 N ATOM 74 CA GLY A 7 -7.078 -8.426 -0.675 1.00 0.00 C ATOM 75 C GLY A 7 -6.498 -7.971 0.653 1.00 0.00 C ATOM 76 O GLY A 7 -6.197 -8.794 1.517 1.00 0.00 O ATOM 0 H GLY A 7 -5.990 -7.428 -2.154 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.139 -8.644 -0.552 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.596 -9.354 -0.983 1.00 0.00 H new ATOM 80 N GLY A 8 -6.339 -6.655 0.809 1.00 0.00 N ATOM 81 CA GLY A 8 -5.800 -6.096 2.036 1.00 0.00 C ATOM 82 C GLY A 8 -4.392 -6.568 2.326 1.00 0.00 C ATOM 83 O GLY A 8 -4.051 -6.857 3.471 1.00 0.00 O ATOM 0 H GLY A 8 -6.577 -5.963 0.098 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.807 -5.008 1.968 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.448 -6.368 2.869 1.00 0.00 H new ATOM 87 N THR A 9 -3.574 -6.657 1.289 1.00 0.00 N ATOM 88 CA THR A 9 -2.203 -7.115 1.446 1.00 0.00 C ATOM 89 C THR A 9 -1.274 -6.451 0.436 1.00 0.00 C ATOM 90 O THR A 9 -1.666 -6.194 -0.701 1.00 0.00 O ATOM 91 CB THR A 9 -2.122 -8.645 1.289 1.00 0.00 C ATOM 92 OG1 THR A 9 -3.308 -9.132 0.642 1.00 0.00 O ATOM 93 CG2 THR A 9 -1.957 -9.326 2.641 1.00 0.00 C ATOM 0 H THR A 9 -3.835 -6.419 0.332 1.00 0.00 H new ATOM 0 HA THR A 9 -1.880 -6.836 2.449 1.00 0.00 H new ATOM 0 HB THR A 9 -1.250 -8.879 0.678 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.251 -10.105 0.543 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.903 -10.406 2.500 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.041 -8.975 3.116 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.810 -9.085 3.276 1.00 0.00 H new ATOM 101 N CYS A 10 -0.044 -6.186 0.862 1.00 0.00 N ATOM 102 CA CYS A 10 0.957 -5.565 0.005 1.00 0.00 C ATOM 103 C CYS A 10 2.288 -6.283 0.167 1.00 0.00 C ATOM 104 O CYS A 10 2.734 -6.542 1.287 1.00 0.00 O ATOM 105 CB CYS A 10 1.136 -4.081 0.338 1.00 0.00 C ATOM 106 SG CYS A 10 -0.368 -3.070 0.134 1.00 0.00 S ATOM 0 H CYS A 10 0.285 -6.394 1.805 1.00 0.00 H new ATOM 0 HA CYS A 10 0.612 -5.645 -1.026 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.480 -3.992 1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.922 -3.672 -0.297 1.00 0.00 H new ATOM 111 N ASN A 11 2.898 -6.612 -0.953 1.00 0.00 N ATOM 112 CA ASN A 11 4.171 -7.313 -0.976 1.00 0.00 C ATOM 113 C ASN A 11 5.329 -6.328 -0.932 1.00 0.00 C ATOM 114 O ASN A 11 6.364 -6.605 -0.323 1.00 0.00 O ATOM 115 CB ASN A 11 4.274 -8.176 -2.236 1.00 0.00 C ATOM 116 CG ASN A 11 3.250 -9.294 -2.263 1.00 0.00 C ATOM 117 OD1 ASN A 11 3.434 -10.340 -1.644 1.00 0.00 O ATOM 118 ND2 ASN A 11 2.144 -9.063 -2.954 1.00 0.00 N ATOM 0 H ASN A 11 2.525 -6.401 -1.879 1.00 0.00 H new ATOM 0 HA ASN A 11 4.224 -7.953 -0.096 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.141 -7.546 -3.115 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.275 -8.603 -2.298 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.406 -9.767 -2.986 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.030 -8.181 -3.454 1.00 0.00 H new ATOM 125 N THR A 12 5.157 -5.183 -1.589 1.00 0.00 N ATOM 126 CA THR A 12 6.200 -4.168 -1.626 1.00 0.00 C ATOM 127 C THR A 12 6.511 -3.662 -0.219 1.00 0.00 C ATOM 128 O THR A 12 5.637 -3.131 0.473 1.00 0.00 O ATOM 129 CB THR A 12 5.798 -2.970 -2.498 1.00 0.00 C ATOM 130 OG1 THR A 12 5.119 -3.419 -3.678 1.00 0.00 O ATOM 131 CG2 THR A 12 7.027 -2.169 -2.904 1.00 0.00 C ATOM 0 H THR A 12 4.309 -4.938 -2.100 1.00 0.00 H new ATOM 0 HA THR A 12 7.083 -4.640 -2.058 1.00 0.00 H new ATOM 0 HB THR A 12 5.132 -2.335 -1.914 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.160 -3.500 -3.493 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.723 -1.324 -3.522 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.534 -1.802 -2.011 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.706 -2.806 -3.470 1.00 0.00 H new ATOM 139 N PRO A 13 7.760 -3.829 0.232 1.00 0.00 N ATOM 140 CA PRO A 13 8.175 -3.403 1.564 1.00 0.00 C ATOM 141 C PRO A 13 8.085 -1.896 1.758 1.00 0.00 C ATOM 142 O PRO A 13 8.811 -1.121 1.124 1.00 0.00 O ATOM 143 CB PRO A 13 9.630 -3.856 1.664 1.00 0.00 C ATOM 144 CG PRO A 13 9.805 -4.868 0.584 1.00 0.00 C ATOM 145 CD PRO A 13 8.859 -4.466 -0.508 1.00 0.00 C ATOM 0 HA PRO A 13 7.527 -3.830 2.330 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.313 -3.017 1.530 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.841 -4.286 2.643 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.834 -4.883 0.225 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.580 -5.871 0.947 1.00 0.00 H new ATOM 0 HD2 PRO A 13 9.324 -3.777 -1.213 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.515 -5.326 -1.082 1.00 0.00 H new ATOM 153 N GLY A 14 7.190 -1.492 2.638 1.00 0.00 N ATOM 154 CA GLY A 14 7.003 -0.089 2.925 1.00 0.00 C ATOM 155 C GLY A 14 5.704 0.427 2.365 1.00 0.00 C ATOM 156 O GLY A 14 5.360 1.594 2.542 1.00 0.00 O ATOM 0 H GLY A 14 6.582 -2.118 3.165 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.022 0.067 4.004 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.832 0.482 2.506 1.00 0.00 H new ATOM 160 N CYS A 15 4.985 -0.440 1.676 1.00 0.00 N ATOM 161 CA CYS A 15 3.716 -0.054 1.081 1.00 0.00 C ATOM 162 C CYS A 15 2.540 -0.385 1.991 1.00 0.00 C ATOM 163 O CYS A 15 2.328 -1.538 2.372 1.00 0.00 O ATOM 164 CB CYS A 15 3.554 -0.708 -0.288 1.00 0.00 C ATOM 165 SG CYS A 15 4.801 -0.139 -1.487 1.00 0.00 S ATOM 0 H CYS A 15 5.254 -1.410 1.514 1.00 0.00 H new ATOM 0 HA CYS A 15 3.722 1.028 0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.626 -1.790 -0.180 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.558 -0.492 -0.675 1.00 0.00 H new ATOM 170 N THR A 16 1.778 0.644 2.317 1.00 0.00 N ATOM 171 CA THR A 16 0.606 0.519 3.158 1.00 0.00 C ATOM 172 C THR A 16 -0.630 0.288 2.301 1.00 0.00 C ATOM 173 O THR A 16 -0.741 0.837 1.204 1.00 0.00 O ATOM 174 CB THR A 16 0.413 1.785 4.011 1.00 0.00 C ATOM 175 OG1 THR A 16 0.751 2.950 3.241 1.00 0.00 O ATOM 176 CG2 THR A 16 1.272 1.730 5.263 1.00 0.00 C ATOM 0 H THR A 16 1.959 1.597 2.002 1.00 0.00 H new ATOM 0 HA THR A 16 0.750 -0.333 3.822 1.00 0.00 H new ATOM 0 HB THR A 16 -0.633 1.839 4.312 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.105 3.059 2.512 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.118 2.636 5.850 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.993 0.860 5.858 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.322 1.654 4.981 1.00 0.00 H new ATOM 184 N CYS A 17 -1.556 -0.520 2.784 1.00 0.00 N ATOM 185 CA CYS A 17 -2.760 -0.787 2.026 1.00 0.00 C ATOM 186 C CYS A 17 -3.696 0.412 2.045 1.00 0.00 C ATOM 187 O CYS A 17 -3.958 1.011 3.087 1.00 0.00 O ATOM 188 CB CYS A 17 -3.492 -2.025 2.542 1.00 0.00 C ATOM 189 SG CYS A 17 -5.010 -2.427 1.605 1.00 0.00 S ATOM 0 H CYS A 17 -1.498 -0.996 3.684 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.451 -0.978 0.998 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.815 -2.879 2.503 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.752 -1.872 3.589 1.00 0.00 H new ATOM 194 N SER A 18 -4.198 0.732 0.876 1.00 0.00 N ATOM 195 CA SER A 18 -5.125 1.823 0.673 1.00 0.00 C ATOM 196 C SER A 18 -6.042 1.400 -0.458 1.00 0.00 C ATOM 197 O SER A 18 -5.947 1.908 -1.575 1.00 0.00 O ATOM 198 CB SER A 18 -4.374 3.112 0.334 1.00 0.00 C ATOM 199 OG SER A 18 -3.401 3.401 1.327 1.00 0.00 O ATOM 0 H SER A 18 -3.969 0.230 0.018 1.00 0.00 H new ATOM 0 HA SER A 18 -5.700 2.031 1.575 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.891 3.012 -0.638 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.079 3.940 0.256 1.00 0.00 H new ATOM 0 HG SER A 18 -3.379 4.367 1.492 1.00 0.00 H new ATOM 205 N TRP A 19 -6.860 0.389 -0.145 1.00 0.00 N ATOM 206 CA TRP A 19 -7.776 -0.249 -1.088 1.00 0.00 C ATOM 207 C TRP A 19 -8.249 0.685 -2.202 1.00 0.00 C ATOM 208 O TRP A 19 -8.704 1.802 -1.950 1.00 0.00 O ATOM 209 CB TRP A 19 -8.993 -0.830 -0.359 1.00 0.00 C ATOM 210 CG TRP A 19 -9.641 -1.927 -1.145 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.423 -3.266 -1.014 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.560 -1.774 -2.230 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.154 -3.956 -1.949 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.861 -3.060 -2.707 1.00 0.00 C ATOM 215 CE3 TRP A 19 -11.157 -0.669 -2.843 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.732 -3.271 -3.773 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -12.015 -0.878 -3.900 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.295 -2.167 -4.356 1.00 0.00 C ATOM 0 H TRP A 19 -6.902 -0.014 0.791 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.205 -1.050 -1.558 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.685 -1.213 0.614 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -9.718 -0.038 -0.175 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.771 -3.718 -0.282 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.168 -4.970 -2.061 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.949 0.332 -2.494 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.955 -4.267 -4.126 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.479 -0.031 -4.384 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.971 -2.297 -5.188 1.00 0.00 H new ATOM 229 N PRO A 20 -8.135 0.225 -3.460 1.00 0.00 N ATOM 230 CA PRO A 20 -7.603 -1.093 -3.797 1.00 0.00 C ATOM 231 C PRO A 20 -6.138 -1.063 -4.217 1.00 0.00 C ATOM 232 O PRO A 20 -5.690 -1.927 -4.963 1.00 0.00 O ATOM 233 CB PRO A 20 -8.468 -1.459 -4.999 1.00 0.00 C ATOM 234 CG PRO A 20 -8.726 -0.155 -5.697 1.00 0.00 C ATOM 235 CD PRO A 20 -8.531 0.949 -4.675 1.00 0.00 C ATOM 0 HA PRO A 20 -7.633 -1.783 -2.954 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.957 -2.164 -5.654 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.399 -1.932 -4.687 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -8.043 -0.027 -6.537 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.738 -0.129 -6.102 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.763 1.656 -4.989 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.447 1.520 -4.521 1.00 0.00 H new ATOM 243 N VAL A 21 -5.402 -0.059 -3.777 1.00 0.00 N ATOM 244 CA VAL A 21 -4.006 0.079 -4.178 1.00 0.00 C ATOM 245 C VAL A 21 -3.049 0.298 -3.007 1.00 0.00 C ATOM 246 O VAL A 21 -3.398 0.909 -2.003 1.00 0.00 O ATOM 247 CB VAL A 21 -3.860 1.236 -5.184 1.00 0.00 C ATOM 248 CG1 VAL A 21 -4.201 0.764 -6.589 1.00 0.00 C ATOM 249 CG2 VAL A 21 -4.772 2.387 -4.786 1.00 0.00 C ATOM 0 H VAL A 21 -5.740 0.669 -3.147 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.727 -0.869 -4.638 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.826 1.580 -5.174 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.093 1.594 -7.288 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.526 -0.042 -6.876 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.229 0.402 -6.612 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.663 3.202 -5.502 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.807 2.045 -4.779 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.500 2.740 -3.791 1.00 0.00 H new ATOM 259 N CYS A 22 -1.833 -0.209 -3.157 1.00 0.00 N ATOM 260 CA CYS A 22 -0.809 -0.072 -2.132 1.00 0.00 C ATOM 261 C CYS A 22 -0.098 1.277 -2.259 1.00 0.00 C ATOM 262 O CYS A 22 0.451 1.608 -3.316 1.00 0.00 O ATOM 263 CB CYS A 22 0.197 -1.229 -2.229 1.00 0.00 C ATOM 264 SG CYS A 22 -0.536 -2.861 -1.880 1.00 0.00 S ATOM 0 H CYS A 22 -1.531 -0.722 -3.985 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.288 -0.112 -1.153 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.630 -1.240 -3.229 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.014 -1.049 -1.530 1.00 0.00 H new ATOM 269 N THR A 23 -0.114 2.047 -1.180 1.00 0.00 N ATOM 270 CA THR A 23 0.522 3.354 -1.150 1.00 0.00 C ATOM 271 C THR A 23 1.880 3.271 -0.475 1.00 0.00 C ATOM 272 O THR A 23 2.105 2.416 0.372 1.00 0.00 O ATOM 273 CB THR A 23 -0.342 4.386 -0.399 1.00 0.00 C ATOM 274 OG1 THR A 23 -0.731 3.863 0.880 1.00 0.00 O ATOM 275 CG2 THR A 23 -1.579 4.748 -1.202 1.00 0.00 C ATOM 0 H THR A 23 -0.567 1.784 -0.305 1.00 0.00 H new ATOM 0 HA THR A 23 0.640 3.677 -2.184 1.00 0.00 H new ATOM 0 HB THR A 23 0.253 5.288 -0.257 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.689 3.658 0.872 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.171 5.478 -0.649 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.279 5.174 -2.159 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.176 3.852 -1.374 1.00 0.00 H new ATOM 283 N ARG A 24 2.782 4.162 -0.834 1.00 0.00 N ATOM 284 CA ARG A 24 4.097 4.174 -0.231 1.00 0.00 C ATOM 285 C ARG A 24 4.415 5.574 0.255 1.00 0.00 C ATOM 286 O ARG A 24 4.280 6.537 -0.496 1.00 0.00 O ATOM 287 CB ARG A 24 5.152 3.701 -1.227 1.00 0.00 C ATOM 288 CG ARG A 24 6.365 3.071 -0.565 1.00 0.00 C ATOM 289 CD ARG A 24 7.345 2.541 -1.595 1.00 0.00 C ATOM 290 NE ARG A 24 8.253 1.545 -1.023 1.00 0.00 N ATOM 291 CZ ARG A 24 9.250 0.973 -1.696 1.00 0.00 C ATOM 292 NH1 ARG A 24 9.502 1.336 -2.949 1.00 0.00 N ATOM 293 NH2 ARG A 24 9.990 0.036 -1.113 1.00 0.00 N ATOM 0 H ARG A 24 2.628 4.884 -1.538 1.00 0.00 H new ATOM 0 HA ARG A 24 4.106 3.489 0.617 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.701 2.978 -1.907 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.476 4.548 -1.832 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.861 3.809 0.066 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.045 2.258 0.087 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.795 2.097 -2.425 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.925 3.368 -2.004 1.00 0.00 H new ATOM 0 HE ARG A 24 8.114 1.273 -0.050 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.932 2.053 -3.397 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.266 0.897 -3.463 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.794 -0.244 -0.152 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.754 -0.403 -1.627 1.00 0.00 H new ATOM 307 N ASN A 25 4.817 5.667 1.518 1.00 0.00 N ATOM 308 CA ASN A 25 5.164 6.934 2.178 1.00 0.00 C ATOM 309 C ASN A 25 4.199 8.086 1.847 1.00 0.00 C ATOM 310 O ASN A 25 4.617 9.238 1.730 1.00 0.00 O ATOM 311 CB ASN A 25 6.628 7.353 1.912 1.00 0.00 C ATOM 312 CG ASN A 25 6.991 7.514 0.443 1.00 0.00 C ATOM 313 OD1 ASN A 25 7.190 6.533 -0.276 1.00 0.00 O ATOM 314 ND2 ASN A 25 7.084 8.753 -0.012 1.00 0.00 N ATOM 0 H ASN A 25 4.915 4.855 2.127 1.00 0.00 H new ATOM 0 HA ASN A 25 5.057 6.733 3.244 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.820 8.296 2.424 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.290 6.609 2.355 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.328 8.921 -0.988 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.912 9.540 0.613 1.00 0.00 H new ATOM 321 N GLY A 26 2.904 7.779 1.756 1.00 0.00 N ATOM 322 CA GLY A 26 1.912 8.815 1.506 1.00 0.00 C ATOM 323 C GLY A 26 1.424 8.926 0.067 1.00 0.00 C ATOM 324 O GLY A 26 0.610 9.798 -0.232 1.00 0.00 O ATOM 0 H GLY A 26 2.526 6.836 1.850 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.051 8.632 2.149 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.333 9.775 1.803 1.00 0.00 H new ATOM 328 N LEU A 27 1.890 8.064 -0.829 1.00 0.00 N ATOM 329 CA LEU A 27 1.449 8.127 -2.224 1.00 0.00 C ATOM 330 C LEU A 27 1.649 6.789 -2.927 1.00 0.00 C ATOM 331 O LEU A 27 2.655 6.115 -2.726 1.00 0.00 O ATOM 332 CB LEU A 27 2.174 9.246 -2.998 1.00 0.00 C ATOM 333 CG LEU A 27 3.692 9.094 -3.159 1.00 0.00 C ATOM 334 CD1 LEU A 27 4.180 9.927 -4.335 1.00 0.00 C ATOM 335 CD2 LEU A 27 4.418 9.520 -1.892 1.00 0.00 C ATOM 0 H LEU A 27 2.561 7.324 -0.624 1.00 0.00 H new ATOM 0 HA LEU A 27 0.384 8.357 -2.212 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.731 9.316 -3.991 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.977 10.192 -2.494 1.00 0.00 H new ATOM 0 HG LEU A 27 3.909 8.042 -3.346 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.259 9.812 -4.440 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.689 9.591 -5.248 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.943 10.976 -4.161 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.493 9.403 -2.032 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.192 10.564 -1.677 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.091 8.898 -1.059 1.00 0.00 H new ATOM 347 N PRO A 28 0.680 6.373 -3.756 1.00 0.00 N ATOM 348 CA PRO A 28 0.757 5.104 -4.477 1.00 0.00 C ATOM 349 C PRO A 28 1.837 5.105 -5.547 1.00 0.00 C ATOM 350 O PRO A 28 1.668 5.680 -6.620 1.00 0.00 O ATOM 351 CB PRO A 28 -0.623 4.951 -5.125 1.00 0.00 C ATOM 352 CG PRO A 28 -1.487 5.994 -4.494 1.00 0.00 C ATOM 353 CD PRO A 28 -0.564 7.093 -4.052 1.00 0.00 C ATOM 0 HA PRO A 28 1.015 4.287 -3.804 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -0.566 5.091 -6.204 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -1.027 3.953 -4.954 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -2.226 6.368 -5.203 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -2.037 5.584 -3.647 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.423 7.841 -4.832 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.947 7.615 -3.176 1.00 0.00 H new ATOM 361 N VAL A 29 2.941 4.443 -5.246 1.00 0.00 N ATOM 362 CA VAL A 29 4.065 4.343 -6.174 1.00 0.00 C ATOM 363 C VAL A 29 4.657 2.943 -6.125 1.00 0.00 C ATOM 364 O VAL A 29 5.794 2.714 -6.532 1.00 0.00 O ATOM 365 CB VAL A 29 5.176 5.377 -5.865 1.00 0.00 C ATOM 366 CG1 VAL A 29 4.719 6.786 -6.209 1.00 0.00 C ATOM 367 CG2 VAL A 29 5.602 5.296 -4.406 1.00 0.00 C ATOM 0 H VAL A 29 3.088 3.961 -4.359 1.00 0.00 H new ATOM 0 HA VAL A 29 3.677 4.555 -7.170 1.00 0.00 H new ATOM 0 HB VAL A 29 6.038 5.137 -6.487 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.517 7.493 -5.983 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.476 6.841 -7.270 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.836 7.036 -5.621 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.383 6.032 -4.214 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.745 5.501 -3.765 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.984 4.297 -4.193 1.00 0.00 H new TER 377 VAL A 29