USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 152 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 Set 1.1: A 16 THR OG1 : rot 67:sc= 0.648 USER MOD Set 1.2: A 18 SER OG : rot -143:sc= 1.01 USER MOD Set 1.3: A 23 THR OG1 : rot -110:sc= 1.76 USER MOD Single : A 1 CYS N :NH3+ -171:sc= -0.0405 (180deg=-0.185) 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= 1.13 K(o=1.1,f=-0.079) USER MOD Single : A 12 THR OG1 : rot 90:sc= 1.28 USER MOD Single : A 25 ASN : amide:sc= -1.32 K(o=-1.3,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.831 2.038 -5.679 1.00 0.00 N ATOM 2 CA CYS A 1 4.288 0.664 -5.547 1.00 0.00 C ATOM 3 C CYS A 1 3.916 -0.127 -6.786 1.00 0.00 C ATOM 4 O CYS A 1 4.500 -1.168 -7.064 1.00 0.00 O ATOM 5 CB CYS A 1 3.667 0.013 -4.303 1.00 0.00 C ATOM 6 SG CYS A 1 3.790 1.060 -2.820 1.00 0.00 S ATOM 0 H1 CYS A 1 4.219 2.609 -4.901 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.155 2.426 -6.588 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.792 2.063 -5.642 1.00 0.00 H new ATOM 0 HA CYS A 1 5.372 0.665 -5.437 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.618 -0.207 -4.500 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.162 -0.939 -4.112 1.00 0.00 H new ATOM 11 N GLY A 2 2.912 0.370 -7.509 1.00 0.00 N ATOM 12 CA GLY A 2 2.439 -0.322 -8.693 1.00 0.00 C ATOM 13 C GLY A 2 1.833 -1.641 -8.289 1.00 0.00 C ATOM 14 O GLY A 2 1.894 -2.630 -9.016 1.00 0.00 O ATOM 0 H GLY A 2 2.421 1.238 -7.294 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.700 0.287 -9.213 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.264 -0.485 -9.387 1.00 0.00 H new ATOM 18 N GLU A 3 1.275 -1.637 -7.090 1.00 0.00 N ATOM 19 CA GLU A 3 0.677 -2.814 -6.506 1.00 0.00 C ATOM 20 C GLU A 3 -0.708 -2.500 -5.965 1.00 0.00 C ATOM 21 O GLU A 3 -0.979 -1.373 -5.541 1.00 0.00 O ATOM 22 CB GLU A 3 1.566 -3.318 -5.371 1.00 0.00 C ATOM 23 CG GLU A 3 1.147 -4.667 -4.841 1.00 0.00 C ATOM 24 CD GLU A 3 2.023 -5.173 -3.718 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.849 -4.398 -3.187 1.00 0.00 O ATOM 26 OE2 GLU A 3 1.875 -6.352 -3.355 1.00 0.00 O ATOM 0 H GLU A 3 1.227 -0.810 -6.495 1.00 0.00 H new ATOM 0 HA GLU A 3 0.583 -3.580 -7.275 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.596 -3.377 -5.724 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.549 -2.594 -4.556 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.117 -4.606 -4.489 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.162 -5.390 -5.657 1.00 0.00 H new ATOM 33 N THR A 4 -1.567 -3.500 -5.961 1.00 0.00 N ATOM 34 CA THR A 4 -2.910 -3.347 -5.446 1.00 0.00 C ATOM 35 C THR A 4 -3.095 -4.186 -4.196 1.00 0.00 C ATOM 36 O THR A 4 -2.576 -5.296 -4.104 1.00 0.00 O ATOM 37 CB THR A 4 -3.984 -3.751 -6.471 1.00 0.00 C ATOM 38 OG1 THR A 4 -3.657 -5.018 -7.057 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.131 -2.702 -7.563 1.00 0.00 C ATOM 0 H THR A 4 -1.355 -4.434 -6.312 1.00 0.00 H new ATOM 0 HA THR A 4 -3.035 -2.288 -5.218 1.00 0.00 H new ATOM 0 HB THR A 4 -4.935 -3.829 -5.943 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.348 -5.266 -7.706 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.897 -3.018 -8.271 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.419 -1.750 -7.117 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.181 -2.585 -8.085 1.00 0.00 H new ATOM 47 N CYS A 5 -3.855 -3.675 -3.248 1.00 0.00 N ATOM 48 CA CYS A 5 -4.114 -4.420 -2.029 1.00 0.00 C ATOM 49 C CYS A 5 -5.593 -4.707 -1.923 1.00 0.00 C ATOM 50 O CYS A 5 -6.218 -4.509 -0.886 1.00 0.00 O ATOM 51 CB CYS A 5 -3.595 -3.707 -0.775 1.00 0.00 C ATOM 52 SG CYS A 5 -4.436 -2.152 -0.339 1.00 0.00 S ATOM 0 H CYS A 5 -4.300 -2.758 -3.295 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.563 -5.359 -2.087 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.678 -4.391 0.069 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.534 -3.498 -0.912 1.00 0.00 H new ATOM 57 N VAL A 6 -6.137 -5.189 -3.026 1.00 0.00 N ATOM 58 CA VAL A 6 -7.547 -5.536 -3.106 1.00 0.00 C ATOM 59 C VAL A 6 -7.881 -6.564 -2.028 1.00 0.00 C ATOM 60 O VAL A 6 -8.980 -6.570 -1.475 1.00 0.00 O ATOM 61 CB VAL A 6 -7.916 -6.095 -4.496 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.424 -6.176 -4.658 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.305 -5.242 -5.600 1.00 0.00 C ATOM 0 H VAL A 6 -5.618 -5.351 -3.889 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.129 -4.629 -2.947 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.507 -7.102 -4.576 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.663 -6.573 -5.645 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.837 -6.833 -3.893 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.855 -5.180 -4.553 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.578 -5.654 -6.571 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.680 -4.221 -5.521 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.220 -5.239 -5.499 1.00 0.00 H new ATOM 73 N GLY A 7 -6.903 -7.410 -1.718 1.00 0.00 N ATOM 74 CA GLY A 7 -7.080 -8.410 -0.687 1.00 0.00 C ATOM 75 C GLY A 7 -6.509 -7.956 0.646 1.00 0.00 C ATOM 76 O GLY A 7 -6.222 -8.779 1.515 1.00 0.00 O ATOM 0 H GLY A 7 -5.987 -7.418 -2.167 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.142 -8.629 -0.572 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.595 -9.337 -0.993 1.00 0.00 H new ATOM 80 N GLY A 8 -6.343 -6.640 0.801 1.00 0.00 N ATOM 81 CA GLY A 8 -5.810 -6.083 2.032 1.00 0.00 C ATOM 82 C GLY A 8 -4.406 -6.561 2.330 1.00 0.00 C ATOM 83 O GLY A 8 -4.071 -6.845 3.477 1.00 0.00 O ATOM 0 H GLY A 8 -6.571 -5.948 0.088 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.812 -4.995 1.964 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.465 -6.352 2.861 1.00 0.00 H new ATOM 87 N THR A 9 -3.583 -6.658 1.296 1.00 0.00 N ATOM 88 CA THR A 9 -2.216 -7.119 1.460 1.00 0.00 C ATOM 89 C THR A 9 -1.284 -6.473 0.442 1.00 0.00 C ATOM 90 O THR A 9 -1.675 -6.228 -0.699 1.00 0.00 O ATOM 91 CB THR A 9 -2.141 -8.653 1.322 1.00 0.00 C ATOM 92 OG1 THR A 9 -3.327 -9.142 0.675 1.00 0.00 O ATOM 93 CG2 THR A 9 -1.985 -9.317 2.682 1.00 0.00 C ATOM 0 H THR A 9 -3.839 -6.424 0.337 1.00 0.00 H new ATOM 0 HA THR A 9 -1.893 -6.828 2.460 1.00 0.00 H new ATOM 0 HB THR A 9 -1.268 -8.900 0.719 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.274 -10.117 0.588 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.935 -10.398 2.555 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.069 -8.964 3.156 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.839 -9.065 3.310 1.00 0.00 H new ATOM 101 N CYS A 10 -0.054 -6.203 0.864 1.00 0.00 N ATOM 102 CA CYS A 10 0.946 -5.595 -0.004 1.00 0.00 C ATOM 103 C CYS A 10 2.270 -6.327 0.144 1.00 0.00 C ATOM 104 O CYS A 10 2.724 -6.594 1.259 1.00 0.00 O ATOM 105 CB CYS A 10 1.144 -4.113 0.326 1.00 0.00 C ATOM 106 SG CYS A 10 -0.346 -3.085 0.115 1.00 0.00 S ATOM 0 H CYS A 10 0.276 -6.398 1.809 1.00 0.00 H new ATOM 0 HA CYS A 10 0.591 -5.673 -1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.487 -4.026 1.357 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.937 -3.716 -0.308 1.00 0.00 H new ATOM 111 N ASN A 11 2.869 -6.652 -0.982 1.00 0.00 N ATOM 112 CA ASN A 11 4.138 -7.360 -1.021 1.00 0.00 C ATOM 113 C ASN A 11 5.298 -6.382 -0.942 1.00 0.00 C ATOM 114 O ASN A 11 6.326 -6.680 -0.332 1.00 0.00 O ATOM 115 CB ASN A 11 4.244 -8.185 -2.305 1.00 0.00 C ATOM 116 CG ASN A 11 3.214 -9.296 -2.374 1.00 0.00 C ATOM 117 OD1 ASN A 11 3.384 -10.359 -1.779 1.00 0.00 O ATOM 118 ND2 ASN A 11 2.118 -9.040 -3.072 1.00 0.00 N ATOM 0 H ASN A 11 2.490 -6.433 -1.903 1.00 0.00 H new ATOM 0 HA ASN A 11 4.183 -8.029 -0.161 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.121 -7.527 -3.166 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.243 -8.616 -2.373 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.376 -9.737 -3.130 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.016 -8.145 -3.551 1.00 0.00 H new ATOM 125 N THR A 12 5.136 -5.216 -1.567 1.00 0.00 N ATOM 126 CA THR A 12 6.185 -4.206 -1.562 1.00 0.00 C ATOM 127 C THR A 12 6.470 -3.734 -0.139 1.00 0.00 C ATOM 128 O THR A 12 5.591 -3.185 0.533 1.00 0.00 O ATOM 129 CB THR A 12 5.818 -2.984 -2.410 1.00 0.00 C ATOM 130 OG1 THR A 12 5.182 -3.388 -3.630 1.00 0.00 O ATOM 131 CG2 THR A 12 7.068 -2.184 -2.745 1.00 0.00 C ATOM 0 H THR A 12 4.294 -4.952 -2.079 1.00 0.00 H new ATOM 0 HA THR A 12 7.069 -4.678 -1.991 1.00 0.00 H new ATOM 0 HB THR A 12 5.129 -2.367 -1.833 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.213 -3.433 -3.494 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.795 -1.318 -3.348 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.544 -1.849 -1.823 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.762 -2.811 -3.304 1.00 0.00 H new ATOM 139 N PRO A 13 7.701 -3.940 0.345 1.00 0.00 N ATOM 140 CA PRO A 13 8.087 -3.536 1.692 1.00 0.00 C ATOM 141 C PRO A 13 8.053 -2.027 1.876 1.00 0.00 C ATOM 142 O PRO A 13 8.817 -1.291 1.252 1.00 0.00 O ATOM 143 CB PRO A 13 9.518 -4.057 1.843 1.00 0.00 C ATOM 144 CG PRO A 13 9.696 -5.051 0.746 1.00 0.00 C ATOM 145 CD PRO A 13 8.808 -4.588 -0.371 1.00 0.00 C ATOM 0 HA PRO A 13 7.400 -3.934 2.439 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.242 -3.246 1.760 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.667 -4.518 2.819 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.737 -5.097 0.425 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.419 -6.052 1.076 1.00 0.00 H new ATOM 0 HD2 PRO A 13 9.322 -3.894 -1.036 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.462 -5.420 -0.985 1.00 0.00 H new ATOM 153 N GLY A 14 7.153 -1.580 2.733 1.00 0.00 N ATOM 154 CA GLY A 14 7.016 -0.165 2.995 1.00 0.00 C ATOM 155 C GLY A 14 5.725 0.379 2.441 1.00 0.00 C ATOM 156 O GLY A 14 5.352 1.520 2.711 1.00 0.00 O ATOM 0 H GLY A 14 6.511 -2.175 3.255 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.055 0.012 4.070 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.856 0.370 2.553 1.00 0.00 H new ATOM 160 N CYS A 15 5.044 -0.438 1.657 1.00 0.00 N ATOM 161 CA CYS A 15 3.786 -0.025 1.058 1.00 0.00 C ATOM 162 C CYS A 15 2.601 -0.361 1.955 1.00 0.00 C ATOM 163 O CYS A 15 2.369 -1.520 2.304 1.00 0.00 O ATOM 164 CB CYS A 15 3.629 -0.653 -0.325 1.00 0.00 C ATOM 165 SG CYS A 15 4.868 -0.052 -1.519 1.00 0.00 S ATOM 0 H CYS A 15 5.338 -1.386 1.421 1.00 0.00 H new ATOM 0 HA CYS A 15 3.804 1.059 0.945 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.711 -1.736 -0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.630 -0.438 -0.705 1.00 0.00 H new ATOM 170 N THR A 16 1.856 0.670 2.312 1.00 0.00 N ATOM 171 CA THR A 16 0.683 0.538 3.150 1.00 0.00 C ATOM 172 C THR A 16 -0.553 0.303 2.296 1.00 0.00 C ATOM 173 O THR A 16 -0.671 0.854 1.202 1.00 0.00 O ATOM 174 CB THR A 16 0.483 1.802 4.005 1.00 0.00 C ATOM 175 OG1 THR A 16 0.808 2.970 3.235 1.00 0.00 O ATOM 176 CG2 THR A 16 1.350 1.753 5.253 1.00 0.00 C ATOM 0 H THR A 16 2.052 1.629 2.025 1.00 0.00 H new ATOM 0 HA THR A 16 0.832 -0.317 3.810 1.00 0.00 H new ATOM 0 HB THR A 16 -0.562 1.847 4.311 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.159 3.074 2.508 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.192 2.657 5.842 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.082 0.880 5.849 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.399 1.687 4.965 1.00 0.00 H new ATOM 184 N CYS A 17 -1.473 -0.512 2.780 1.00 0.00 N ATOM 185 CA CYS A 17 -2.679 -0.786 2.025 1.00 0.00 C ATOM 186 C CYS A 17 -3.625 0.405 2.062 1.00 0.00 C ATOM 187 O CYS A 17 -3.886 0.991 3.112 1.00 0.00 O ATOM 188 CB CYS A 17 -3.397 -2.034 2.537 1.00 0.00 C ATOM 189 SG CYS A 17 -4.927 -2.432 1.618 1.00 0.00 S ATOM 0 H CYS A 17 -1.409 -0.989 3.679 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.375 -0.968 0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.717 -2.884 2.478 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.642 -1.895 3.590 1.00 0.00 H new ATOM 194 N SER A 18 -4.136 0.733 0.899 1.00 0.00 N ATOM 195 CA SER A 18 -5.073 1.819 0.714 1.00 0.00 C ATOM 196 C SER A 18 -5.994 1.403 -0.415 1.00 0.00 C ATOM 197 O SER A 18 -5.898 1.912 -1.532 1.00 0.00 O ATOM 198 CB SER A 18 -4.335 3.117 0.386 1.00 0.00 C ATOM 199 OG SER A 18 -3.358 3.402 1.376 1.00 0.00 O ATOM 0 H SER A 18 -3.908 0.242 0.035 1.00 0.00 H new ATOM 0 HA SER A 18 -5.644 2.012 1.622 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.857 3.033 -0.590 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.047 3.940 0.323 1.00 0.00 H new ATOM 0 HG SER A 18 -3.320 4.369 1.529 1.00 0.00 H new ATOM 205 N TRP A 19 -6.816 0.395 -0.104 1.00 0.00 N ATOM 206 CA TRP A 19 -7.736 -0.235 -1.048 1.00 0.00 C ATOM 207 C TRP A 19 -8.209 0.706 -2.155 1.00 0.00 C ATOM 208 O TRP A 19 -8.659 1.823 -1.895 1.00 0.00 O ATOM 209 CB TRP A 19 -8.954 -0.818 -0.319 1.00 0.00 C ATOM 210 CG TRP A 19 -9.606 -1.908 -1.112 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.390 -3.248 -0.990 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.529 -1.744 -2.191 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.126 -3.930 -1.928 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.835 -3.028 -2.677 1.00 0.00 C ATOM 215 CE3 TRP A 19 -11.128 -0.635 -2.793 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.710 -3.229 -3.741 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.991 -0.835 -3.848 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.274 -2.121 -4.313 1.00 0.00 C ATOM 0 H TRP A 19 -6.859 -0.011 0.831 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.168 -1.035 -1.524 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.645 -1.209 0.651 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -9.677 -0.025 -0.127 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.736 -3.706 -0.263 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.142 -4.943 -2.047 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.918 0.363 -2.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.935 -4.222 -4.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.456 0.016 -4.323 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.954 -2.244 -5.143 1.00 0.00 H new ATOM 229 N PRO A 20 -8.102 0.253 -3.417 1.00 0.00 N ATOM 230 CA PRO A 20 -7.576 -1.065 -3.763 1.00 0.00 C ATOM 231 C PRO A 20 -6.113 -1.037 -4.191 1.00 0.00 C ATOM 232 O PRO A 20 -5.674 -1.897 -4.948 1.00 0.00 O ATOM 233 CB PRO A 20 -8.448 -1.421 -4.962 1.00 0.00 C ATOM 234 CG PRO A 20 -8.706 -0.112 -5.651 1.00 0.00 C ATOM 235 CD PRO A 20 -8.499 0.985 -4.626 1.00 0.00 C ATOM 0 HA PRO A 20 -7.604 -1.760 -2.924 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.942 -2.124 -5.624 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.379 -1.893 -4.648 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -8.029 0.018 -6.495 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.720 -0.080 -6.048 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.728 1.688 -4.941 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.410 1.561 -4.465 1.00 0.00 H new ATOM 243 N VAL A 21 -5.370 -0.041 -3.745 1.00 0.00 N ATOM 244 CA VAL A 21 -3.975 0.094 -4.153 1.00 0.00 C ATOM 245 C VAL A 21 -3.012 0.305 -2.986 1.00 0.00 C ATOM 246 O VAL A 21 -3.353 0.915 -1.978 1.00 0.00 O ATOM 247 CB VAL A 21 -3.831 1.256 -5.155 1.00 0.00 C ATOM 248 CG1 VAL A 21 -4.181 0.794 -6.560 1.00 0.00 C ATOM 249 CG2 VAL A 21 -4.735 2.408 -4.746 1.00 0.00 C ATOM 0 H VAL A 21 -5.700 0.682 -3.106 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.701 -0.853 -4.619 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.795 1.595 -5.149 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.074 1.627 -7.254 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.510 -0.013 -6.855 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.210 0.436 -6.579 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.628 3.226 -5.459 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.771 2.071 -4.734 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.455 2.755 -3.751 1.00 0.00 H new ATOM 259 N CYS A 22 -1.797 -0.205 -3.144 1.00 0.00 N ATOM 260 CA CYS A 22 -0.767 -0.071 -2.122 1.00 0.00 C ATOM 261 C CYS A 22 -0.060 1.279 -2.250 1.00 0.00 C ATOM 262 O CYS A 22 0.492 1.610 -3.304 1.00 0.00 O ATOM 263 CB CYS A 22 0.239 -1.226 -2.231 1.00 0.00 C ATOM 264 SG CYS A 22 -0.492 -2.863 -1.900 1.00 0.00 S ATOM 0 H CYS A 22 -1.500 -0.718 -3.974 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.238 -0.115 -1.140 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.672 -1.226 -3.231 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.055 -1.053 -1.530 1.00 0.00 H new ATOM 269 N THR A 23 -0.087 2.053 -1.174 1.00 0.00 N ATOM 270 CA THR A 23 0.540 3.364 -1.147 1.00 0.00 C ATOM 271 C THR A 23 1.917 3.295 -0.506 1.00 0.00 C ATOM 272 O THR A 23 2.178 2.440 0.332 1.00 0.00 O ATOM 273 CB THR A 23 -0.319 4.384 -0.374 1.00 0.00 C ATOM 274 OG1 THR A 23 -0.686 3.849 0.905 1.00 0.00 O ATOM 275 CG2 THR A 23 -1.570 4.745 -1.156 1.00 0.00 C ATOM 0 H THR A 23 -0.542 1.790 -0.300 1.00 0.00 H new ATOM 0 HA THR A 23 0.635 3.691 -2.182 1.00 0.00 H new ATOM 0 HB THR A 23 0.273 5.288 -0.233 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.645 3.649 0.913 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.158 5.466 -0.589 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.287 5.181 -2.114 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.164 3.847 -1.327 1.00 0.00 H new ATOM 283 N ARG A 24 2.791 4.201 -0.891 1.00 0.00 N ATOM 284 CA ARG A 24 4.127 4.246 -0.337 1.00 0.00 C ATOM 285 C ARG A 24 4.398 5.643 0.194 1.00 0.00 C ATOM 286 O ARG A 24 4.239 6.623 -0.528 1.00 0.00 O ATOM 287 CB ARG A 24 5.155 3.869 -1.401 1.00 0.00 C ATOM 288 CG ARG A 24 6.565 3.696 -0.864 1.00 0.00 C ATOM 289 CD ARG A 24 7.539 3.378 -1.985 1.00 0.00 C ATOM 290 NE ARG A 24 7.187 2.140 -2.683 1.00 0.00 N ATOM 291 CZ ARG A 24 7.740 1.749 -3.832 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.644 2.517 -4.431 1.00 0.00 N ATOM 293 NH2 ARG A 24 7.385 0.594 -4.382 1.00 0.00 N ATOM 0 H ARG A 24 2.598 4.919 -1.589 1.00 0.00 H new ATOM 0 HA ARG A 24 4.207 3.528 0.480 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.843 2.941 -1.880 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.163 4.639 -2.173 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.878 4.607 -0.353 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.581 2.895 -0.125 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.555 4.203 -2.697 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.546 3.290 -1.576 1.00 0.00 H new ATOM 0 HE ARG A 24 6.476 1.540 -2.265 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.916 3.406 -4.012 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.066 2.217 -5.310 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.689 0.005 -3.926 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.809 0.296 -5.261 1.00 0.00 H new ATOM 307 N ASN A 25 4.786 5.711 1.464 1.00 0.00 N ATOM 308 CA ASN A 25 5.085 6.970 2.165 1.00 0.00 C ATOM 309 C ASN A 25 4.085 8.098 1.858 1.00 0.00 C ATOM 310 O ASN A 25 4.463 9.267 1.787 1.00 0.00 O ATOM 311 CB ASN A 25 6.536 7.446 1.923 1.00 0.00 C ATOM 312 CG ASN A 25 6.881 7.736 0.469 1.00 0.00 C ATOM 313 OD1 ASN A 25 7.111 6.825 -0.325 1.00 0.00 O ATOM 314 ND2 ASN A 25 6.924 9.010 0.113 1.00 0.00 N ATOM 0 H ASN A 25 4.905 4.885 2.050 1.00 0.00 H new ATOM 0 HA ASN A 25 4.977 6.734 3.224 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.710 8.348 2.509 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.220 6.685 2.299 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.154 9.264 -0.848 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.727 9.738 0.800 1.00 0.00 H new ATOM 321 N GLY A 26 2.803 7.750 1.736 1.00 0.00 N ATOM 322 CA GLY A 26 1.782 8.762 1.502 1.00 0.00 C ATOM 323 C GLY A 26 1.282 8.869 0.066 1.00 0.00 C ATOM 324 O GLY A 26 0.405 9.685 -0.212 1.00 0.00 O ATOM 0 H GLY A 26 2.455 6.793 1.794 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.931 8.551 2.150 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.180 9.731 1.803 1.00 0.00 H new