USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 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 -125:sc= 1.01 USER MOD Set 1.2: A 23 THR OG1 : rot -97:sc= 1.19 USER MOD Single : A 1 CYS N :NH3+ 156:sc= 0.469 (180deg=0.184) 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= 1.17 K(o=1.2,f=-0.14) USER MOD Single : A 12 THR OG1 : rot 82:sc= 1.2 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -1.79! K(o=-1.8!,f=-0.066) USER MOD Single : A 21 LYS NZ :NH3+ -115:sc= 1.14 (180deg=-0.061) USER MOD Single : A 25 ASN : amide:sc= -1.7! K(o=-1.7!,f=-0.096) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.385 -0.036 -4.536 1.00 0.00 N ATOM 2 CA CYS A 1 3.058 -1.383 -4.110 1.00 0.00 C ATOM 3 C CYS A 1 1.950 -1.987 -4.964 1.00 0.00 C ATOM 4 O CYS A 1 1.973 -3.172 -5.285 1.00 0.00 O ATOM 5 CB CYS A 1 2.648 -1.354 -2.652 1.00 0.00 C ATOM 6 SG CYS A 1 3.872 -0.540 -1.577 1.00 0.00 S ATOM 0 H3 CYS A 1 3.811 0.485 -3.743 1.00 0.00 H new ATOM 0 HA CYS A 1 3.939 -2.012 -4.234 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.693 -0.837 -2.560 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.492 -2.375 -2.305 1.00 0.00 H new ATOM 11 N GLY A 2 0.984 -1.160 -5.331 1.00 0.00 N ATOM 12 CA GLY A 2 -0.125 -1.614 -6.153 1.00 0.00 C ATOM 13 C GLY A 2 -1.213 -2.332 -5.369 1.00 0.00 C ATOM 14 O GLY A 2 -2.399 -2.197 -5.686 1.00 0.00 O ATOM 0 H GLY A 2 0.946 -0.174 -5.073 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.563 -0.756 -6.663 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.256 -2.283 -6.925 1.00 0.00 H new ATOM 18 N GLU A 3 -0.810 -3.102 -4.362 1.00 0.00 N ATOM 19 CA GLU A 3 -1.741 -3.864 -3.527 1.00 0.00 C ATOM 20 C GLU A 3 -2.783 -2.986 -2.843 1.00 0.00 C ATOM 21 O GLU A 3 -2.720 -1.755 -2.885 1.00 0.00 O ATOM 22 CB GLU A 3 -0.993 -4.632 -2.447 1.00 0.00 C ATOM 23 CG GLU A 3 -0.364 -5.930 -2.911 1.00 0.00 C ATOM 24 CD GLU A 3 -0.011 -6.825 -1.743 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.780 -6.395 -0.874 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.540 -7.952 -1.678 1.00 0.00 O ATOM 0 H GLU A 3 0.169 -3.217 -4.100 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.253 -4.546 -4.205 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.211 -3.991 -2.040 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.683 -4.850 -1.632 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.053 -6.452 -3.575 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.534 -5.714 -3.489 1.00 0.00 H new ATOM 33 N THR A 4 -3.719 -3.649 -2.182 1.00 0.00 N ATOM 34 CA THR A 4 -4.774 -2.983 -1.439 1.00 0.00 C ATOM 35 C THR A 4 -4.728 -3.452 0.011 1.00 0.00 C ATOM 36 O THR A 4 -3.877 -4.260 0.381 1.00 0.00 O ATOM 37 CB THR A 4 -6.159 -3.299 -2.031 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.040 -3.513 -3.443 1.00 0.00 O ATOM 39 CG2 THR A 4 -7.144 -2.166 -1.776 1.00 0.00 C ATOM 0 H THR A 4 -3.767 -4.667 -2.146 1.00 0.00 H new ATOM 0 HA THR A 4 -4.615 -1.906 -1.500 1.00 0.00 H new ATOM 0 HB THR A 4 -6.537 -4.198 -1.544 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.922 -3.716 -3.819 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.112 -2.422 -2.207 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.254 -2.014 -0.702 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.772 -1.250 -2.236 1.00 0.00 H new ATOM 47 N CYS A 5 -5.643 -2.965 0.817 1.00 0.00 N ATOM 48 CA CYS A 5 -5.698 -3.348 2.216 1.00 0.00 C ATOM 49 C CYS A 5 -7.095 -3.794 2.610 1.00 0.00 C ATOM 50 O CYS A 5 -8.089 -3.154 2.267 1.00 0.00 O ATOM 51 CB CYS A 5 -5.209 -2.207 3.112 1.00 0.00 C ATOM 52 SG CYS A 5 -5.539 -0.532 2.485 1.00 0.00 S ATOM 0 H CYS A 5 -6.363 -2.301 0.531 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.030 -4.198 2.357 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.677 -2.310 4.091 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.135 -2.317 3.259 1.00 0.00 H new ATOM 57 N VAL A 6 -7.151 -4.905 3.335 1.00 0.00 N ATOM 58 CA VAL A 6 -8.408 -5.480 3.803 1.00 0.00 C ATOM 59 C VAL A 6 -8.886 -4.726 5.038 1.00 0.00 C ATOM 60 O VAL A 6 -9.120 -5.298 6.100 1.00 0.00 O ATOM 61 CB VAL A 6 -8.259 -6.986 4.129 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.623 -7.652 4.261 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.421 -7.687 3.070 1.00 0.00 C ATOM 0 H VAL A 6 -6.325 -5.434 3.616 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.143 -5.384 3.004 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.745 -7.074 5.086 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.491 -8.709 4.490 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.185 -7.174 5.063 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.170 -7.549 3.324 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.329 -8.744 3.319 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.903 -7.584 2.098 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.429 -7.236 3.033 1.00 0.00 H new ATOM 73 N GLY A 7 -8.981 -3.422 4.885 1.00 0.00 N ATOM 74 CA GLY A 7 -9.389 -2.561 5.971 1.00 0.00 C ATOM 75 C GLY A 7 -8.232 -1.718 6.448 1.00 0.00 C ATOM 76 O GLY A 7 -8.372 -0.518 6.667 1.00 0.00 O ATOM 0 H GLY A 7 -8.779 -2.934 4.012 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.204 -1.916 5.643 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.771 -3.163 6.795 1.00 0.00 H new ATOM 80 N GLY A 8 -7.079 -2.353 6.593 1.00 0.00 N ATOM 81 CA GLY A 8 -5.894 -1.649 7.030 1.00 0.00 C ATOM 82 C GLY A 8 -4.689 -2.556 7.112 1.00 0.00 C ATOM 83 O GLY A 8 -3.842 -2.398 7.988 1.00 0.00 O ATOM 0 H GLY A 8 -6.944 -3.348 6.415 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.685 -0.831 6.341 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.078 -1.203 8.007 1.00 0.00 H new ATOM 87 N THR A 9 -4.598 -3.507 6.192 1.00 0.00 N ATOM 88 CA THR A 9 -3.479 -4.431 6.168 1.00 0.00 C ATOM 89 C THR A 9 -2.968 -4.618 4.755 1.00 0.00 C ATOM 90 O THR A 9 -3.749 -4.715 3.814 1.00 0.00 O ATOM 91 CB THR A 9 -3.855 -5.803 6.743 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.130 -6.217 6.227 1.00 0.00 O ATOM 93 CG2 THR A 9 -3.898 -5.773 8.264 1.00 0.00 C ATOM 0 H THR A 9 -5.286 -3.656 5.454 1.00 0.00 H new ATOM 0 HA THR A 9 -2.699 -3.993 6.791 1.00 0.00 H new ATOM 0 HB THR A 9 -3.089 -6.517 6.440 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.363 -7.094 6.597 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.167 -6.760 8.640 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.918 -5.493 8.650 1.00 0.00 H new ATOM 0 HG23 THR A 9 -4.640 -5.045 8.593 1.00 0.00 H new ATOM 101 N CYS A 10 -1.664 -4.680 4.616 1.00 0.00 N ATOM 102 CA CYS A 10 -1.040 -4.859 3.322 1.00 0.00 C ATOM 103 C CYS A 10 -0.004 -5.976 3.405 1.00 0.00 C ATOM 104 O CYS A 10 0.727 -6.073 4.391 1.00 0.00 O ATOM 105 CB CYS A 10 -0.414 -3.537 2.867 1.00 0.00 C ATOM 106 SG CYS A 10 -1.621 -2.318 2.267 1.00 0.00 S ATOM 0 H CYS A 10 -1.006 -4.608 5.392 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.786 -5.148 2.582 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.142 -3.104 3.699 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.306 -3.741 2.075 1.00 0.00 H new ATOM 111 N ASN A 11 0.016 -6.844 2.397 1.00 0.00 N ATOM 112 CA ASN A 11 0.926 -7.988 2.380 1.00 0.00 C ATOM 113 C ASN A 11 2.371 -7.573 2.168 1.00 0.00 C ATOM 114 O ASN A 11 3.262 -8.000 2.904 1.00 0.00 O ATOM 115 CB ASN A 11 0.525 -8.986 1.289 1.00 0.00 C ATOM 116 CG ASN A 11 -0.908 -9.460 1.415 1.00 0.00 C ATOM 117 OD1 ASN A 11 -1.305 -10.023 2.435 1.00 0.00 O ATOM 118 ND2 ASN A 11 -1.691 -9.241 0.373 1.00 0.00 N ATOM 0 H ASN A 11 -0.589 -6.777 1.579 1.00 0.00 H new ATOM 0 HA ASN A 11 0.847 -8.460 3.360 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.664 -8.522 0.312 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.191 -9.848 1.330 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.665 -9.542 0.395 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.321 -8.771 -0.453 1.00 0.00 H new ATOM 125 N THR A 12 2.600 -6.771 1.144 1.00 0.00 N ATOM 126 CA THR A 12 3.944 -6.322 0.812 1.00 0.00 C ATOM 127 C THR A 12 4.586 -5.544 1.966 1.00 0.00 C ATOM 128 O THR A 12 4.096 -4.483 2.378 1.00 0.00 O ATOM 129 CB THR A 12 3.944 -5.456 -0.457 1.00 0.00 C ATOM 130 OG1 THR A 12 3.275 -6.140 -1.522 1.00 0.00 O ATOM 131 CG2 THR A 12 5.363 -5.130 -0.890 1.00 0.00 C ATOM 0 H THR A 12 1.872 -6.415 0.525 1.00 0.00 H new ATOM 0 HA THR A 12 4.537 -7.218 0.630 1.00 0.00 H new ATOM 0 HB THR A 12 3.420 -4.528 -0.229 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.306 -6.028 -1.425 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.337 -4.516 -1.790 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.870 -4.585 -0.094 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.902 -6.055 -1.097 1.00 0.00 H new ATOM 139 N PRO A 13 5.702 -6.072 2.502 1.00 0.00 N ATOM 140 CA PRO A 13 6.425 -5.450 3.610 1.00 0.00 C ATOM 141 C PRO A 13 6.856 -4.024 3.291 1.00 0.00 C ATOM 142 O PRO A 13 7.417 -3.749 2.225 1.00 0.00 O ATOM 143 CB PRO A 13 7.651 -6.350 3.810 1.00 0.00 C ATOM 144 CG PRO A 13 7.745 -7.172 2.569 1.00 0.00 C ATOM 145 CD PRO A 13 6.340 -7.322 2.066 1.00 0.00 C ATOM 0 HA PRO A 13 5.800 -5.369 4.500 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.554 -5.757 3.958 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.536 -6.981 4.691 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.376 -6.685 1.825 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.191 -8.145 2.778 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.308 -7.435 0.982 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.849 -8.197 2.493 1.00 0.00 H new ATOM 153 N GLY A 14 6.585 -3.122 4.219 1.00 0.00 N ATOM 154 CA GLY A 14 6.939 -1.734 4.028 1.00 0.00 C ATOM 155 C GLY A 14 5.801 -0.924 3.447 1.00 0.00 C ATOM 156 O GLY A 14 5.820 0.306 3.495 1.00 0.00 O ATOM 0 H GLY A 14 6.124 -3.328 5.105 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.237 -1.303 4.984 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.802 -1.670 3.366 1.00 0.00 H new ATOM 160 N CYS A 15 4.806 -1.603 2.889 1.00 0.00 N ATOM 161 CA CYS A 15 3.676 -0.910 2.299 1.00 0.00 C ATOM 162 C CYS A 15 2.580 -0.667 3.326 1.00 0.00 C ATOM 163 O CYS A 15 1.984 -1.602 3.861 1.00 0.00 O ATOM 164 CB CYS A 15 3.123 -1.697 1.114 1.00 0.00 C ATOM 165 SG CYS A 15 4.339 -1.963 -0.214 1.00 0.00 S ATOM 0 H CYS A 15 4.761 -2.621 2.834 1.00 0.00 H new ATOM 0 HA CYS A 15 4.029 0.058 1.944 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.764 -2.664 1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.262 -1.167 0.706 1.00 0.00 H new ATOM 170 N THR A 16 2.309 0.601 3.578 1.00 0.00 N ATOM 171 CA THR A 16 1.278 1.001 4.510 1.00 0.00 C ATOM 172 C THR A 16 -0.039 1.162 3.762 1.00 0.00 C ATOM 173 O THR A 16 -0.049 1.614 2.616 1.00 0.00 O ATOM 174 CB THR A 16 1.648 2.327 5.194 1.00 0.00 C ATOM 175 OG1 THR A 16 3.075 2.425 5.312 1.00 0.00 O ATOM 176 CG2 THR A 16 1.020 2.416 6.578 1.00 0.00 C ATOM 0 H THR A 16 2.800 1.381 3.140 1.00 0.00 H new ATOM 0 HA THR A 16 1.179 0.233 5.277 1.00 0.00 H new ATOM 0 HB THR A 16 1.268 3.147 4.585 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.310 3.271 5.747 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.296 3.363 7.043 1.00 0.00 H new ATOM 0 HG22 THR A 16 -0.065 2.358 6.490 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.379 1.591 7.194 1.00 0.00 H new ATOM 184 N CYS A 17 -1.140 0.783 4.393 1.00 0.00 N ATOM 185 CA CYS A 17 -2.445 0.892 3.759 1.00 0.00 C ATOM 186 C CYS A 17 -2.788 2.356 3.474 1.00 0.00 C ATOM 187 O CYS A 17 -2.610 3.224 4.329 1.00 0.00 O ATOM 188 CB CYS A 17 -3.528 0.271 4.647 1.00 0.00 C ATOM 189 SG CYS A 17 -5.245 0.632 4.124 1.00 0.00 S ATOM 0 H CYS A 17 -1.157 0.399 5.338 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.406 0.349 2.814 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.388 -0.810 4.666 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.391 0.628 5.668 1.00 0.00 H new ATOM 194 N SER A 18 -3.276 2.621 2.275 1.00 0.00 N ATOM 195 CA SER A 18 -3.659 3.961 1.869 1.00 0.00 C ATOM 196 C SER A 18 -4.917 3.872 1.010 1.00 0.00 C ATOM 197 O SER A 18 -5.509 2.800 0.923 1.00 0.00 O ATOM 198 CB SER A 18 -2.517 4.639 1.107 1.00 0.00 C ATOM 199 OG SER A 18 -1.333 4.665 1.886 1.00 0.00 O ATOM 0 H SER A 18 -3.418 1.912 1.555 1.00 0.00 H new ATOM 0 HA SER A 18 -3.868 4.568 2.750 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.331 4.107 0.174 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.805 5.656 0.842 1.00 0.00 H new ATOM 0 HG SER A 18 -1.010 5.587 1.959 1.00 0.00 H new ATOM 205 N LYS A 19 -5.318 4.992 0.395 1.00 0.00 N ATOM 206 CA LYS A 19 -6.525 5.065 -0.449 1.00 0.00 C ATOM 207 C LYS A 19 -6.639 3.905 -1.451 1.00 0.00 C ATOM 208 O LYS A 19 -6.244 4.025 -2.611 1.00 0.00 O ATOM 209 CB LYS A 19 -6.573 6.409 -1.191 1.00 0.00 C ATOM 210 CG LYS A 19 -5.274 6.776 -1.902 1.00 0.00 C ATOM 211 CD LYS A 19 -5.444 8.003 -2.787 1.00 0.00 C ATOM 212 CE LYS A 19 -5.829 9.234 -1.980 1.00 0.00 C ATOM 213 NZ LYS A 19 -6.021 10.429 -2.850 1.00 0.00 N ATOM 0 H LYS A 19 -4.816 5.877 0.467 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.378 4.980 0.224 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.379 6.378 -1.924 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.819 7.196 -0.479 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.496 6.965 -1.163 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.940 5.934 -2.508 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.515 8.196 -3.323 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.210 7.806 -3.537 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.748 9.034 -1.429 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.054 9.442 -1.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.282 11.247 -2.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.137 10.635 -3.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.778 10.240 -3.537 1.00 0.00 H new ATOM 227 N ASN A 20 -7.174 2.781 -0.968 1.00 0.00 N ATOM 228 CA ASN A 20 -7.356 1.563 -1.762 1.00 0.00 C ATOM 229 C ASN A 20 -6.039 1.075 -2.357 1.00 0.00 C ATOM 230 O ASN A 20 -6.036 0.322 -3.334 1.00 0.00 O ATOM 231 CB ASN A 20 -8.382 1.783 -2.882 1.00 0.00 C ATOM 232 CG ASN A 20 -9.822 1.775 -2.392 1.00 0.00 C ATOM 233 OD1 ASN A 20 -10.745 2.021 -3.163 1.00 0.00 O ATOM 234 ND2 ASN A 20 -10.029 1.478 -1.116 1.00 0.00 N ATOM 0 H ASN A 20 -7.496 2.690 -0.005 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.730 0.796 -1.084 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.177 2.736 -3.370 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.258 1.006 -3.636 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -10.979 1.449 -0.747 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -9.238 1.279 -0.504 1.00 0.00 H new ATOM 241 N LYS A 21 -4.922 1.519 -1.786 1.00 0.00 N ATOM 242 CA LYS A 21 -3.604 1.145 -2.276 1.00 0.00 C ATOM 243 C LYS A 21 -2.571 1.141 -1.165 1.00 0.00 C ATOM 244 O LYS A 21 -2.615 1.974 -0.270 1.00 0.00 O ATOM 245 CB LYS A 21 -3.160 2.136 -3.348 1.00 0.00 C ATOM 246 CG LYS A 21 -3.992 2.067 -4.606 1.00 0.00 C ATOM 247 CD LYS A 21 -3.487 0.979 -5.533 1.00 0.00 C ATOM 248 CE LYS A 21 -4.521 0.610 -6.583 1.00 0.00 C ATOM 249 NZ LYS A 21 -5.698 -0.075 -5.981 1.00 0.00 N ATOM 0 H LYS A 21 -4.907 2.142 -0.979 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.678 0.137 -2.685 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.210 3.146 -2.942 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.117 1.945 -3.600 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.033 1.875 -4.347 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.963 3.029 -5.118 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.574 1.315 -6.024 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.229 0.095 -4.950 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.850 1.510 -7.102 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.065 -0.040 -7.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.747 -1.053 -6.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.603 -0.083 -4.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.567 0.432 -6.245 1.00 0.00 H new ATOM 263 N CYS A 22 -1.622 0.229 -1.250 1.00 0.00 N ATOM 264 CA CYS A 22 -0.549 0.158 -0.274 1.00 0.00 C ATOM 265 C CYS A 22 0.586 1.052 -0.752 1.00 0.00 C ATOM 266 O CYS A 22 0.946 1.023 -1.932 1.00 0.00 O ATOM 267 CB CYS A 22 -0.071 -1.279 -0.107 1.00 0.00 C ATOM 268 SG CYS A 22 -1.414 -2.443 0.256 1.00 0.00 S ATOM 0 H CYS A 22 -1.571 -0.475 -1.986 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.905 0.498 0.698 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.437 -1.594 -1.018 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.663 -1.319 0.698 1.00 0.00 H new ATOM 273 N THR A 23 1.121 1.872 0.132 1.00 0.00 N ATOM 274 CA THR A 23 2.179 2.789 -0.248 1.00 0.00 C ATOM 275 C THR A 23 3.410 2.632 0.638 1.00 0.00 C ATOM 276 O THR A 23 3.299 2.423 1.844 1.00 0.00 O ATOM 277 CB THR A 23 1.693 4.252 -0.167 1.00 0.00 C ATOM 278 OG1 THR A 23 1.315 4.570 1.179 1.00 0.00 O ATOM 279 CG2 THR A 23 0.512 4.493 -1.095 1.00 0.00 C ATOM 0 H THR A 23 0.843 1.923 1.112 1.00 0.00 H new ATOM 0 HA THR A 23 2.451 2.545 -1.275 1.00 0.00 H new ATOM 0 HB THR A 23 2.515 4.895 -0.480 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.345 4.468 1.279 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.193 5.532 -1.015 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.808 4.282 -2.123 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.312 3.838 -0.813 1.00 0.00 H new ATOM 287 N ARG A 24 4.581 2.777 0.044 1.00 0.00 N ATOM 288 CA ARG A 24 5.821 2.699 0.791 1.00 0.00 C ATOM 289 C ARG A 24 6.153 4.086 1.300 1.00 0.00 C ATOM 290 O ARG A 24 6.747 4.890 0.579 1.00 0.00 O ATOM 291 CB ARG A 24 6.972 2.170 -0.071 1.00 0.00 C ATOM 292 CG ARG A 24 6.995 0.659 -0.216 1.00 0.00 C ATOM 293 CD ARG A 24 8.309 0.192 -0.824 1.00 0.00 C ATOM 294 NE ARG A 24 8.440 -1.267 -0.829 1.00 0.00 N ATOM 295 CZ ARG A 24 7.802 -2.081 -1.672 1.00 0.00 C ATOM 296 NH1 ARG A 24 7.014 -1.585 -2.622 1.00 0.00 N ATOM 297 NH2 ARG A 24 7.965 -3.394 -1.570 1.00 0.00 N ATOM 0 H ARG A 24 4.698 2.950 -0.954 1.00 0.00 H new ATOM 0 HA ARG A 24 5.693 2.002 1.619 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.905 2.618 -1.062 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.917 2.497 0.363 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.856 0.194 0.760 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.164 0.337 -0.844 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.385 0.563 -1.846 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.138 0.626 -0.265 1.00 0.00 H new ATOM 0 HE ARG A 24 9.062 -1.690 -0.140 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.894 -0.576 -2.710 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.530 -2.214 -3.263 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.576 -3.778 -0.849 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.479 -4.020 -2.212 1.00 0.00 H new ATOM 311 N ASN A 25 5.720 4.368 2.525 1.00 0.00 N ATOM 312 CA ASN A 25 5.925 5.674 3.145 1.00 0.00 C ATOM 313 C ASN A 25 5.332 6.767 2.254 1.00 0.00 C ATOM 314 O ASN A 25 5.879 7.861 2.134 1.00 0.00 O ATOM 315 CB ASN A 25 7.421 5.927 3.398 1.00 0.00 C ATOM 316 CG ASN A 25 7.690 7.039 4.408 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.840 7.403 4.646 1.00 0.00 O ATOM 318 ND2 ASN A 25 6.644 7.575 5.022 1.00 0.00 N ATOM 0 H ASN A 25 5.220 3.702 3.114 1.00 0.00 H new ATOM 0 HA ASN A 25 5.416 5.692 4.109 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.882 5.005 3.753 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.903 6.181 2.454 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.781 8.312 5.714 1.00 0.00 H new ATOM 0 HD22 ASN A 25 5.702 7.251 4.802 1.00 0.00 H new ATOM 325 N GLY A 26 4.203 6.454 1.627 1.00 0.00 N ATOM 326 CA GLY A 26 3.553 7.414 0.759 1.00 0.00 C ATOM 327 C GLY A 26 3.657 7.059 -0.715 1.00 0.00 C ATOM 328 O GLY A 26 2.807 7.460 -1.503 1.00 0.00 O ATOM 0 H GLY A 26 3.729 5.554 1.705 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.501 7.488 1.034 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.995 8.397 0.921 1.00 0.00 H new ATOM 332 N LEU A 27 4.703 6.326 -1.097 1.00 0.00 N ATOM 333 CA LEU A 27 4.898 5.952 -2.499 1.00 0.00 C ATOM 334 C LEU A 27 3.963 4.810 -2.911 1.00 0.00 C ATOM 335 O LEU A 27 4.127 3.671 -2.469 1.00 0.00 O ATOM 336 CB LEU A 27 6.353 5.547 -2.739 1.00 0.00 C ATOM 337 CG LEU A 27 6.738 5.380 -4.208 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.673 6.713 -4.934 1.00 0.00 C ATOM 339 CD2 LEU A 27 8.126 4.768 -4.329 1.00 0.00 C ATOM 0 H LEU A 27 5.423 5.982 -0.462 1.00 0.00 H new ATOM 0 HA LEU A 27 4.658 6.821 -3.112 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.003 6.298 -2.291 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.545 4.608 -2.219 1.00 0.00 H new ATOM 0 HG LEU A 27 6.023 4.703 -4.676 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.951 6.572 -5.979 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.659 7.109 -4.878 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.363 7.416 -4.467 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.384 4.656 -5.382 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.854 5.418 -3.844 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.136 3.790 -3.847 1.00 0.00 H new ATOM 351 N PRO A 28 2.970 5.096 -3.771 1.00 0.00 N ATOM 352 CA PRO A 28 2.002 4.106 -4.249 1.00 0.00 C ATOM 353 C PRO A 28 2.567 3.215 -5.348 1.00 0.00 C ATOM 354 O PRO A 28 2.028 3.143 -6.450 1.00 0.00 O ATOM 355 CB PRO A 28 0.842 4.952 -4.795 1.00 0.00 C ATOM 356 CG PRO A 28 1.212 6.381 -4.544 1.00 0.00 C ATOM 357 CD PRO A 28 2.701 6.411 -4.357 1.00 0.00 C ATOM 0 HA PRO A 28 1.708 3.424 -3.451 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.695 4.769 -5.859 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.093 4.699 -4.296 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.914 7.011 -5.382 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.702 6.764 -3.660 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.227 6.550 -5.302 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.012 7.221 -3.697 1.00 0.00 H new ATOM 365 N VAL A 29 3.655 2.546 -5.037 1.00 0.00 N ATOM 366 CA VAL A 29 4.312 1.665 -5.994 1.00 0.00 C ATOM 367 C VAL A 29 4.022 0.198 -5.673 1.00 0.00 C ATOM 368 O VAL A 29 4.375 -0.702 -6.430 1.00 0.00 O ATOM 369 CB VAL A 29 5.841 1.917 -6.015 1.00 0.00 C ATOM 370 CG1 VAL A 29 6.494 1.426 -4.730 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.488 1.277 -7.236 1.00 0.00 C ATOM 0 H VAL A 29 4.110 2.592 -4.125 1.00 0.00 H new ATOM 0 HA VAL A 29 3.911 1.888 -6.983 1.00 0.00 H new ATOM 0 HB VAL A 29 5.999 2.993 -6.081 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.567 1.615 -4.772 1.00 0.00 H new ATOM 0 HG12 VAL A 29 6.065 1.955 -3.879 1.00 0.00 H new ATOM 0 HG13 VAL A 29 6.318 0.356 -4.618 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.561 1.471 -7.223 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.313 0.201 -7.218 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.054 1.700 -8.142 1.00 0.00 H new