USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 221 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 13 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00245) USER MOD Set 1.2: A 15 ASN :FLIP amide:sc= -5.32! C(o=-10!,f=-7.3!) USER MOD Set 1.3: A 29 THR OG1 : rot -150:sc= -2.03! USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.0103 USER MOD Single : A 8 THR OG1 : rot 97:sc= -0.641 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.963 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 171:sc= -0.32 (180deg=-0.431) USER MOD ----------------------------------------------------------------- ATOM 18 N VAL A 2 4.025 0.529 9.270 1.00 15.00 N ATOM 19 CA VAL A 2 2.819 0.931 8.487 1.00 15.00 C ATOM 20 C VAL A 2 1.610 1.103 9.410 1.00 15.00 C ATOM 21 O VAL A 2 1.573 0.590 10.509 1.00 15.00 O ATOM 22 CB VAL A 2 2.578 -0.216 7.505 1.00 15.00 C ATOM 23 CG1 VAL A 2 1.484 0.184 6.512 1.00 15.00 C ATOM 24 CG2 VAL A 2 3.868 -0.515 6.742 1.00 15.00 C ATOM 0 HA VAL A 2 2.966 1.883 7.978 1.00 15.00 H new ATOM 0 HB VAL A 2 2.266 -1.104 8.055 1.00 15.00 H new ATOM 0 HG11 VAL A 2 1.312 -0.633 5.812 1.00 15.00 H new ATOM 0 HG12 VAL A 2 0.562 0.399 7.053 1.00 15.00 H new ATOM 0 HG13 VAL A 2 1.798 1.072 5.963 1.00 15.00 H new ATOM 0 HG21 VAL A 2 3.696 -1.333 6.042 1.00 15.00 H new ATOM 0 HG22 VAL A 2 4.180 0.373 6.193 1.00 15.00 H new ATOM 0 HG23 VAL A 2 4.650 -0.799 7.446 1.00 15.00 H new ATOM 34 N THR A 3 0.618 1.822 8.961 1.00 15.00 N ATOM 35 CA THR A 3 -0.599 2.034 9.796 1.00 15.00 C ATOM 36 C THR A 3 -1.850 1.825 8.940 1.00 15.00 C ATOM 37 O THR A 3 -2.463 2.768 8.479 1.00 15.00 O ATOM 38 CB THR A 3 -0.506 3.485 10.267 1.00 15.00 C ATOM 39 OG1 THR A 3 -1.735 3.867 10.868 1.00 15.00 O ATOM 40 CG2 THR A 3 -0.217 4.392 9.069 1.00 15.00 C ATOM 0 H THR A 3 0.598 2.274 8.047 1.00 15.00 H new ATOM 0 HA THR A 3 -0.661 1.341 10.635 1.00 15.00 H new ATOM 0 HB THR A 3 0.299 3.581 10.996 1.00 15.00 H new ATOM 0 HG1 THR A 3 -1.676 4.797 11.172 1.00 15.00 H new ATOM 0 HG21 THR A 3 -0.151 5.427 9.404 1.00 15.00 H new ATOM 0 HG22 THR A 3 0.727 4.098 8.609 1.00 15.00 H new ATOM 0 HG23 THR A 3 -1.021 4.298 8.339 1.00 15.00 H new ATOM 48 N CYS A 4 -2.226 0.598 8.712 1.00 15.00 N ATOM 49 CA CYS A 4 -3.429 0.332 7.871 1.00 15.00 C ATOM 50 C CYS A 4 -3.924 -1.100 8.078 1.00 15.00 C ATOM 51 O CYS A 4 -3.258 -1.918 8.681 1.00 15.00 O ATOM 52 CB CYS A 4 -2.940 0.510 6.435 1.00 15.00 C ATOM 53 SG CYS A 4 -1.533 -0.594 6.146 1.00 15.00 S ATOM 0 H CYS A 4 -1.754 -0.232 9.070 1.00 15.00 H new ATOM 0 HA CYS A 4 -4.258 0.994 8.120 1.00 15.00 H new ATOM 0 HB2 CYS A 4 -3.744 0.286 5.734 1.00 15.00 H new ATOM 0 HB3 CYS A 4 -2.647 1.546 6.263 1.00 15.00 H new ATOM 58 N GLU A 5 -5.081 -1.413 7.563 1.00 15.00 N ATOM 59 CA GLU A 5 -5.612 -2.796 7.706 1.00 15.00 C ATOM 60 C GLU A 5 -5.257 -3.603 6.456 1.00 15.00 C ATOM 61 O GLU A 5 -5.038 -3.043 5.400 1.00 15.00 O ATOM 62 CB GLU A 5 -7.128 -2.634 7.831 1.00 15.00 C ATOM 63 CG GLU A 5 -7.604 -3.270 9.140 1.00 15.00 C ATOM 64 CD GLU A 5 -8.837 -2.524 9.651 1.00 15.00 C ATOM 65 OE1 GLU A 5 -8.836 -1.305 9.592 1.00 15.00 O ATOM 66 OE2 GLU A 5 -9.763 -3.184 10.095 1.00 15.00 O ATOM 0 H GLU A 5 -5.682 -0.769 7.049 1.00 15.00 H new ATOM 0 HA GLU A 5 -5.196 -3.321 8.566 1.00 15.00 H new ATOM 0 HB2 GLU A 5 -7.394 -1.577 7.810 1.00 15.00 H new ATOM 0 HB3 GLU A 5 -7.626 -3.105 6.983 1.00 15.00 H new ATOM 0 HG2 GLU A 5 -7.842 -4.322 8.980 1.00 15.00 H new ATOM 0 HG3 GLU A 5 -6.809 -3.233 9.885 1.00 15.00 H new ATOM 73 N PRO A 6 -5.208 -4.894 6.618 1.00 15.00 N ATOM 74 CA PRO A 6 -4.871 -5.786 5.484 1.00 15.00 C ATOM 75 C PRO A 6 -6.029 -5.830 4.484 1.00 15.00 C ATOM 76 O PRO A 6 -7.106 -6.307 4.785 1.00 15.00 O ATOM 77 CB PRO A 6 -4.653 -7.142 6.148 1.00 15.00 C ATOM 78 CG PRO A 6 -5.436 -7.081 7.420 1.00 15.00 C ATOM 79 CD PRO A 6 -5.463 -5.638 7.854 1.00 15.00 C ATOM 0 HA PRO A 6 -3.999 -5.459 4.917 1.00 15.00 H new ATOM 0 HB2 PRO A 6 -5.000 -7.954 5.510 1.00 15.00 H new ATOM 0 HB3 PRO A 6 -3.596 -7.320 6.344 1.00 15.00 H new ATOM 0 HG2 PRO A 6 -6.448 -7.457 7.268 1.00 15.00 H new ATOM 0 HG3 PRO A 6 -4.976 -7.705 8.186 1.00 15.00 H new ATOM 0 HD2 PRO A 6 -6.425 -5.370 8.290 1.00 15.00 H new ATOM 0 HD3 PRO A 6 -4.703 -5.433 8.608 1.00 15.00 H new ATOM 87 N GLY A 7 -5.818 -5.326 3.300 1.00 15.00 N ATOM 88 CA GLY A 7 -6.904 -5.326 2.281 1.00 15.00 C ATOM 89 C GLY A 7 -7.490 -3.916 2.167 1.00 15.00 C ATOM 90 O GLY A 7 -8.690 -3.730 2.177 1.00 15.00 O ATOM 0 H GLY A 7 -4.937 -4.913 2.994 1.00 15.00 H new ATOM 0 HA2 GLY A 7 -6.513 -5.649 1.316 1.00 15.00 H new ATOM 0 HA3 GLY A 7 -7.683 -6.034 2.563 1.00 15.00 H new ATOM 94 N THR A 8 -6.650 -2.920 2.058 1.00 15.00 N ATOM 95 CA THR A 8 -7.164 -1.522 1.946 1.00 15.00 C ATOM 96 C THR A 8 -6.157 -0.625 1.214 1.00 15.00 C ATOM 97 O THR A 8 -6.533 0.290 0.511 1.00 15.00 O ATOM 98 CB THR A 8 -7.349 -1.050 3.389 1.00 15.00 C ATOM 99 OG1 THR A 8 -7.771 -2.143 4.194 1.00 15.00 O ATOM 100 CG2 THR A 8 -8.406 0.055 3.436 1.00 15.00 C ATOM 0 H THR A 8 -5.634 -3.013 2.042 1.00 15.00 H new ATOM 0 HA THR A 8 -8.091 -1.477 1.375 1.00 15.00 H new ATOM 0 HB THR A 8 -6.403 -0.662 3.767 1.00 15.00 H new ATOM 0 HG1 THR A 8 -6.995 -2.536 4.645 1.00 15.00 H new ATOM 0 HG21 THR A 8 -8.537 0.390 4.465 1.00 15.00 H new ATOM 0 HG22 THR A 8 -8.083 0.894 2.819 1.00 15.00 H new ATOM 0 HG23 THR A 8 -9.353 -0.331 3.057 1.00 15.00 H new ATOM 108 N THR A 9 -4.883 -0.880 1.382 1.00 15.00 N ATOM 109 CA THR A 9 -3.837 -0.047 0.706 1.00 15.00 C ATOM 110 C THR A 9 -4.189 1.442 0.782 1.00 15.00 C ATOM 111 O THR A 9 -5.117 1.840 1.457 1.00 15.00 O ATOM 112 CB THR A 9 -3.801 -0.531 -0.749 1.00 15.00 C ATOM 113 OG1 THR A 9 -2.631 -0.027 -1.380 1.00 15.00 O ATOM 114 CG2 THR A 9 -5.036 -0.039 -1.504 1.00 15.00 C ATOM 0 H THR A 9 -4.519 -1.635 1.963 1.00 15.00 H new ATOM 0 HA THR A 9 -2.865 -0.155 1.187 1.00 15.00 H new ATOM 0 HB THR A 9 -3.792 -1.621 -0.761 1.00 15.00 H new ATOM 0 HG1 THR A 9 -2.602 -0.335 -2.310 1.00 15.00 H new ATOM 0 HG21 THR A 9 -4.996 -0.390 -2.535 1.00 15.00 H new ATOM 0 HG22 THR A 9 -5.934 -0.426 -1.023 1.00 15.00 H new ATOM 0 HG23 THR A 9 -5.059 1.051 -1.493 1.00 15.00 H new ATOM 122 N PHE A 10 -3.441 2.273 0.106 1.00 15.00 N ATOM 123 CA PHE A 10 -3.727 3.736 0.149 1.00 15.00 C ATOM 124 C PHE A 10 -2.670 4.508 -0.647 1.00 15.00 C ATOM 125 O PHE A 10 -1.829 3.930 -1.307 1.00 15.00 O ATOM 126 CB PHE A 10 -3.662 4.113 1.633 1.00 15.00 C ATOM 127 CG PHE A 10 -2.450 3.470 2.269 1.00 15.00 C ATOM 128 CD1 PHE A 10 -1.201 4.101 2.195 1.00 15.00 C ATOM 129 CD2 PHE A 10 -2.575 2.243 2.931 1.00 15.00 C ATOM 130 CE1 PHE A 10 -0.080 3.502 2.783 1.00 15.00 C ATOM 131 CE2 PHE A 10 -1.454 1.646 3.517 1.00 15.00 C ATOM 132 CZ PHE A 10 -0.207 2.274 3.443 1.00 15.00 C ATOM 0 H PHE A 10 -2.646 2.002 -0.473 1.00 15.00 H new ATOM 0 HA PHE A 10 -4.695 3.978 -0.291 1.00 15.00 H new ATOM 0 HB2 PHE A 10 -3.610 5.196 1.741 1.00 15.00 H new ATOM 0 HB3 PHE A 10 -4.569 3.785 2.142 1.00 15.00 H new ATOM 0 HD1 PHE A 10 -1.103 5.048 1.685 1.00 15.00 H new ATOM 0 HD2 PHE A 10 -3.538 1.757 2.989 1.00 15.00 H new ATOM 0 HE1 PHE A 10 0.883 3.988 2.727 1.00 15.00 H new ATOM 0 HE2 PHE A 10 -1.552 0.699 4.027 1.00 15.00 H new ATOM 0 HZ PHE A 10 0.658 1.812 3.895 1.00 15.00 H new ATOM 142 N LYS A 11 -2.709 5.812 -0.591 1.00 15.00 N ATOM 143 CA LYS A 11 -1.710 6.623 -1.343 1.00 15.00 C ATOM 144 C LYS A 11 -0.548 7.010 -0.428 1.00 15.00 C ATOM 145 O LYS A 11 -0.741 7.571 0.633 1.00 15.00 O ATOM 146 CB LYS A 11 -2.476 7.865 -1.793 1.00 15.00 C ATOM 147 CG LYS A 11 -3.329 7.524 -3.015 1.00 15.00 C ATOM 148 CD LYS A 11 -3.214 8.649 -4.045 1.00 15.00 C ATOM 149 CE LYS A 11 -4.278 9.712 -3.762 1.00 15.00 C ATOM 150 NZ LYS A 11 -5.414 9.370 -4.664 1.00 15.00 N ATOM 0 H LYS A 11 -3.390 6.351 -0.056 1.00 15.00 H new ATOM 0 HA LYS A 11 -1.281 6.079 -2.185 1.00 15.00 H new ATOM 0 HB2 LYS A 11 -3.110 8.227 -0.984 1.00 15.00 H new ATOM 0 HB3 LYS A 11 -1.779 8.667 -2.035 1.00 15.00 H new ATOM 0 HG2 LYS A 11 -2.998 6.581 -3.451 1.00 15.00 H new ATOM 0 HG3 LYS A 11 -4.370 7.391 -2.720 1.00 15.00 H new ATOM 0 HD2 LYS A 11 -2.220 9.094 -4.003 1.00 15.00 H new ATOM 0 HD3 LYS A 11 -3.342 8.250 -5.051 1.00 15.00 H new ATOM 0 HE2 LYS A 11 -4.585 9.694 -2.716 1.00 15.00 H new ATOM 0 HE3 LYS A 11 -3.899 10.714 -3.966 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 -6.184 10.055 -4.528 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 -5.094 9.401 -5.653 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 -5.758 8.414 -4.442 1.00 15.00 H new ATOM 164 N ASP A 12 0.659 6.711 -0.825 1.00 15.00 N ATOM 165 CA ASP A 12 1.829 7.059 0.031 1.00 15.00 C ATOM 166 C ASP A 12 2.871 7.841 -0.775 1.00 15.00 C ATOM 167 O ASP A 12 3.065 7.595 -1.949 1.00 15.00 O ATOM 168 CB ASP A 12 2.401 5.716 0.482 1.00 15.00 C ATOM 169 CG ASP A 12 2.764 5.788 1.966 1.00 15.00 C ATOM 170 OD1 ASP A 12 1.952 6.281 2.732 1.00 15.00 O ATOM 171 OD2 ASP A 12 3.849 5.348 2.312 1.00 15.00 O ATOM 0 H ASP A 12 0.885 6.242 -1.702 1.00 15.00 H new ATOM 0 HA ASP A 12 1.546 7.689 0.874 1.00 15.00 H new ATOM 0 HB2 ASP A 12 1.672 4.923 0.313 1.00 15.00 H new ATOM 0 HB3 ASP A 12 3.284 5.468 -0.108 1.00 15.00 H new ATOM 176 N LYS A 13 3.536 8.775 -0.136 1.00 15.00 N ATOM 177 CA LYS A 13 4.586 9.600 -0.820 1.00 15.00 C ATOM 178 C LYS A 13 4.327 9.707 -2.331 1.00 15.00 C ATOM 179 O LYS A 13 3.449 10.426 -2.765 1.00 15.00 O ATOM 180 CB LYS A 13 5.908 8.885 -0.528 1.00 15.00 C ATOM 181 CG LYS A 13 5.727 7.381 -0.705 1.00 15.00 C ATOM 182 CD LYS A 13 7.077 6.732 -1.012 1.00 15.00 C ATOM 183 CE LYS A 13 6.885 5.615 -2.041 1.00 15.00 C ATOM 184 NZ LYS A 13 8.230 5.412 -2.647 1.00 15.00 N ATOM 0 H LYS A 13 3.393 9.005 0.848 1.00 15.00 H new ATOM 0 HA LYS A 13 4.591 10.627 -0.455 1.00 15.00 H new ATOM 0 HB2 LYS A 13 6.686 9.249 -1.199 1.00 15.00 H new ATOM 0 HB3 LYS A 13 6.235 9.105 0.488 1.00 15.00 H new ATOM 0 HG2 LYS A 13 5.302 6.947 0.200 1.00 15.00 H new ATOM 0 HG3 LYS A 13 5.025 7.182 -1.514 1.00 15.00 H new ATOM 0 HD2 LYS A 13 7.772 7.479 -1.396 1.00 15.00 H new ATOM 0 HD3 LYS A 13 7.514 6.328 -0.099 1.00 15.00 H new ATOM 0 HE2 LYS A 13 6.523 4.702 -1.569 1.00 15.00 H new ATOM 0 HE3 LYS A 13 6.151 5.896 -2.796 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 8.164 4.708 -3.410 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 8.575 6.313 -3.036 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 8.891 5.073 -1.919 1.00 15.00 H new ATOM 198 N CYS A 14 5.082 9.006 -3.138 1.00 15.00 N ATOM 199 CA CYS A 14 4.866 9.084 -4.611 1.00 15.00 C ATOM 200 C CYS A 14 4.383 7.734 -5.147 1.00 15.00 C ATOM 201 O CYS A 14 4.508 7.445 -6.321 1.00 15.00 O ATOM 202 CB CYS A 14 6.238 9.422 -5.194 1.00 15.00 C ATOM 203 SG CYS A 14 6.903 10.893 -4.376 1.00 15.00 S ATOM 0 H CYS A 14 5.835 8.386 -2.841 1.00 15.00 H new ATOM 0 HA CYS A 14 4.111 9.824 -4.877 1.00 15.00 H new ATOM 0 HB2 CYS A 14 6.918 8.581 -5.060 1.00 15.00 H new ATOM 0 HB3 CYS A 14 6.155 9.597 -6.267 1.00 15.00 H new ATOM 208 N ASN A 15 3.845 6.900 -4.301 1.00 15.00 N ATOM 209 CA ASN A 15 3.374 5.568 -4.778 1.00 15.00 C ATOM 210 C ASN A 15 2.244 5.041 -3.889 1.00 15.00 C ATOM 211 O ASN A 15 1.867 5.656 -2.912 1.00 15.00 O ATOM 212 CB ASN A 15 4.601 4.662 -4.674 1.00 15.00 C ATOM 213 CG ASN A 15 5.645 5.094 -5.705 1.00 15.00 C ATOM 214 OD1 ASN A 15 6.445 6.088 -5.429 1.00 15.00 O flip ATOM 215 ND2 ASN A 15 5.735 4.522 -6.774 1.00 15.00 N flip ATOM 0 H ASN A 15 3.711 7.081 -3.306 1.00 15.00 H new ATOM 0 HA ASN A 15 2.976 5.614 -5.792 1.00 15.00 H new ATOM 0 HB2 ASN A 15 5.022 4.716 -3.670 1.00 15.00 H new ATOM 0 HB3 ASN A 15 4.315 3.624 -4.844 1.00 15.00 H new ATOM 0 HD21 ASN A 15 5.111 3.745 -6.991 1.00 15.00 H new ATOM 0 HD22 ASN A 15 6.435 4.819 -7.454 1.00 15.00 H new ATOM 222 N THR A 16 1.708 3.900 -4.225 1.00 15.00 N ATOM 223 CA THR A 16 0.605 3.316 -3.407 1.00 15.00 C ATOM 224 C THR A 16 1.142 2.158 -2.570 1.00 15.00 C ATOM 225 O THR A 16 1.867 1.312 -3.054 1.00 15.00 O ATOM 226 CB THR A 16 -0.428 2.827 -4.429 1.00 15.00 C ATOM 227 OG1 THR A 16 -1.252 3.916 -4.820 1.00 15.00 O ATOM 228 CG2 THR A 16 -1.293 1.726 -3.811 1.00 15.00 C ATOM 0 H THR A 16 1.987 3.344 -5.034 1.00 15.00 H new ATOM 0 HA THR A 16 0.169 4.033 -2.711 1.00 15.00 H new ATOM 0 HB THR A 16 0.089 2.426 -5.301 1.00 15.00 H new ATOM 0 HG1 THR A 16 -1.913 3.608 -5.475 1.00 15.00 H new ATOM 0 HG21 THR A 16 -2.024 1.384 -4.543 1.00 15.00 H new ATOM 0 HG22 THR A 16 -0.660 0.890 -3.513 1.00 15.00 H new ATOM 0 HG23 THR A 16 -1.812 2.119 -2.936 1.00 15.00 H new ATOM 236 N CYS A 17 0.796 2.123 -1.318 1.00 15.00 N ATOM 237 CA CYS A 17 1.290 1.032 -0.437 1.00 15.00 C ATOM 238 C CYS A 17 0.159 0.062 -0.088 1.00 15.00 C ATOM 239 O CYS A 17 -0.768 0.399 0.622 1.00 15.00 O ATOM 240 CB CYS A 17 1.789 1.756 0.809 1.00 15.00 C ATOM 241 SG CYS A 17 3.410 1.104 1.276 1.00 15.00 S ATOM 0 H CYS A 17 0.190 2.806 -0.863 1.00 15.00 H new ATOM 0 HA CYS A 17 2.067 0.432 -0.910 1.00 15.00 H new ATOM 0 HB2 CYS A 17 1.857 2.827 0.618 1.00 15.00 H new ATOM 0 HB3 CYS A 17 1.082 1.623 1.628 1.00 15.00 H new ATOM 246 N ARG A 18 0.233 -1.146 -0.578 1.00 15.00 N ATOM 247 CA ARG A 18 -0.831 -2.146 -0.276 1.00 15.00 C ATOM 248 C ARG A 18 -0.622 -2.717 1.131 1.00 15.00 C ATOM 249 O ARG A 18 0.331 -3.424 1.390 1.00 15.00 O ATOM 250 CB ARG A 18 -0.656 -3.233 -1.343 1.00 15.00 C ATOM 251 CG ARG A 18 -1.270 -4.552 -0.858 1.00 15.00 C ATOM 252 CD ARG A 18 -2.710 -4.312 -0.405 1.00 15.00 C ATOM 253 NE ARG A 18 -3.530 -5.266 -1.203 1.00 15.00 N ATOM 254 CZ ARG A 18 -3.233 -6.537 -1.205 1.00 15.00 C ATOM 255 NH1 ARG A 18 -2.980 -7.149 -0.080 1.00 15.00 N ATOM 256 NH2 ARG A 18 -3.193 -7.198 -2.330 1.00 15.00 N ATOM 0 H ARG A 18 0.987 -1.484 -1.176 1.00 15.00 H new ATOM 0 HA ARG A 18 -1.834 -1.719 -0.296 1.00 15.00 H new ATOM 0 HB2 ARG A 18 -1.133 -2.921 -2.272 1.00 15.00 H new ATOM 0 HB3 ARG A 18 0.403 -3.374 -1.559 1.00 15.00 H new ATOM 0 HG2 ARG A 18 -1.249 -5.291 -1.659 1.00 15.00 H new ATOM 0 HG3 ARG A 18 -0.682 -4.957 -0.035 1.00 15.00 H new ATOM 0 HD2 ARG A 18 -2.823 -4.493 0.664 1.00 15.00 H new ATOM 0 HD3 ARG A 18 -3.014 -3.281 -0.588 1.00 15.00 H new ATOM 0 HE ARG A 18 -4.323 -4.926 -1.747 1.00 15.00 H new ATOM 0 HH11 ARG A 18 -3.015 -6.634 0.800 1.00 15.00 H new ATOM 0 HH12 ARG A 18 -2.748 -8.142 -0.081 1.00 15.00 H new ATOM 0 HH21 ARG A 18 -3.394 -6.721 -3.209 1.00 15.00 H new ATOM 0 HH22 ARG A 18 -2.961 -8.191 -2.330 1.00 15.00 H new ATOM 270 N CYS A 19 -1.509 -2.417 2.040 1.00 15.00 N ATOM 271 CA CYS A 19 -1.360 -2.945 3.427 1.00 15.00 C ATOM 272 C CYS A 19 -1.181 -4.467 3.388 1.00 15.00 C ATOM 273 O CYS A 19 -1.980 -5.181 2.816 1.00 15.00 O ATOM 274 CB CYS A 19 -2.661 -2.563 4.135 1.00 15.00 C ATOM 275 SG CYS A 19 -2.364 -2.423 5.916 1.00 15.00 S ATOM 0 H CYS A 19 -2.329 -1.831 1.883 1.00 15.00 H new ATOM 0 HA CYS A 19 -0.489 -2.539 3.941 1.00 15.00 H new ATOM 0 HB2 CYS A 19 -3.036 -1.618 3.743 1.00 15.00 H new ATOM 0 HB3 CYS A 19 -3.426 -3.314 3.942 1.00 15.00 H new ATOM 280 N GLY A 20 -0.129 -4.964 3.981 1.00 15.00 N ATOM 281 CA GLY A 20 0.114 -6.434 3.969 1.00 15.00 C ATOM 282 C GLY A 20 -1.039 -7.164 4.661 1.00 15.00 C ATOM 283 O GLY A 20 -2.145 -6.667 4.742 1.00 15.00 O ATOM 0 H GLY A 20 0.574 -4.413 4.474 1.00 15.00 H new ATOM 0 HA2 GLY A 20 0.213 -6.786 2.942 1.00 15.00 H new ATOM 0 HA3 GLY A 20 1.053 -6.659 4.475 1.00 15.00 H new ATOM 287 N SER A 21 -0.786 -8.345 5.153 1.00 15.00 N ATOM 288 CA SER A 21 -1.859 -9.122 5.837 1.00 15.00 C ATOM 289 C SER A 21 -1.684 -9.052 7.356 1.00 15.00 C ATOM 290 O SER A 21 -2.501 -9.544 8.109 1.00 15.00 O ATOM 291 CB SER A 21 -1.675 -10.554 5.347 1.00 15.00 C ATOM 292 OG SER A 21 -2.892 -11.018 4.778 1.00 15.00 O ATOM 0 H SER A 21 0.122 -8.808 5.111 1.00 15.00 H new ATOM 0 HA SER A 21 -2.853 -8.734 5.616 1.00 15.00 H new ATOM 0 HB2 SER A 21 -0.875 -10.597 4.608 1.00 15.00 H new ATOM 0 HB3 SER A 21 -1.379 -11.198 6.175 1.00 15.00 H new ATOM 0 HG SER A 21 -2.775 -11.938 4.461 1.00 15.00 H new ATOM 298 N ASP A 22 -0.624 -8.446 7.811 1.00 15.00 N ATOM 299 CA ASP A 22 -0.395 -8.342 9.281 1.00 15.00 C ATOM 300 C ASP A 22 -0.951 -7.019 9.807 1.00 15.00 C ATOM 301 O ASP A 22 -0.882 -6.729 10.985 1.00 15.00 O ATOM 302 CB ASP A 22 1.123 -8.392 9.452 1.00 15.00 C ATOM 303 CG ASP A 22 1.490 -7.969 10.877 1.00 15.00 C ATOM 304 OD1 ASP A 22 0.798 -8.382 11.794 1.00 15.00 O ATOM 305 OD2 ASP A 22 2.458 -7.242 11.028 1.00 15.00 O ATOM 0 H ASP A 22 0.095 -8.017 7.229 1.00 15.00 H new ATOM 0 HA ASP A 22 -0.892 -9.139 9.834 1.00 15.00 H new ATOM 0 HB2 ASP A 22 1.489 -9.400 9.255 1.00 15.00 H new ATOM 0 HB3 ASP A 22 1.603 -7.731 8.730 1.00 15.00 H new ATOM 310 N GLY A 23 -1.510 -6.216 8.942 1.00 15.00 N ATOM 311 CA GLY A 23 -2.076 -4.917 9.392 1.00 15.00 C ATOM 312 C GLY A 23 -0.949 -3.963 9.798 1.00 15.00 C ATOM 313 O GLY A 23 -1.187 -2.926 10.383 1.00 15.00 O ATOM 0 H GLY A 23 -1.598 -6.406 7.944 1.00 15.00 H new ATOM 0 HA2 GLY A 23 -2.668 -4.473 8.592 1.00 15.00 H new ATOM 0 HA3 GLY A 23 -2.748 -5.077 10.235 1.00 15.00 H new ATOM 317 N LYS A 24 0.276 -4.299 9.494 1.00 15.00 N ATOM 318 CA LYS A 24 1.406 -3.399 9.870 1.00 15.00 C ATOM 319 C LYS A 24 2.504 -3.440 8.802 1.00 15.00 C ATOM 320 O LYS A 24 3.598 -2.954 9.004 1.00 15.00 O ATOM 321 CB LYS A 24 1.927 -3.949 11.196 1.00 15.00 C ATOM 322 CG LYS A 24 2.899 -2.944 11.818 1.00 15.00 C ATOM 323 CD LYS A 24 3.962 -3.693 12.623 1.00 15.00 C ATOM 324 CE LYS A 24 3.283 -4.698 13.557 1.00 15.00 C ATOM 325 NZ LYS A 24 4.151 -4.753 14.768 1.00 15.00 N ATOM 0 H LYS A 24 0.543 -5.153 9.004 1.00 15.00 H new ATOM 0 HA LYS A 24 1.090 -2.359 9.955 1.00 15.00 H new ATOM 0 HB2 LYS A 24 1.096 -4.136 11.876 1.00 15.00 H new ATOM 0 HB3 LYS A 24 2.428 -4.904 11.034 1.00 15.00 H new ATOM 0 HG2 LYS A 24 3.372 -2.348 11.037 1.00 15.00 H new ATOM 0 HG3 LYS A 24 2.359 -2.252 12.464 1.00 15.00 H new ATOM 0 HD2 LYS A 24 4.645 -4.211 11.950 1.00 15.00 H new ATOM 0 HD3 LYS A 24 4.558 -2.988 13.202 1.00 15.00 H new ATOM 0 HE2 LYS A 24 2.272 -4.379 13.811 1.00 15.00 H new ATOM 0 HE3 LYS A 24 3.199 -5.678 13.087 1.00 15.00 H new ATOM 0 HZ1 LYS A 24 3.748 -5.423 15.454 1.00 15.00 H new ATOM 0 HZ2 LYS A 24 5.105 -5.067 14.497 1.00 15.00 H new ATOM 0 HZ3 LYS A 24 4.206 -3.808 15.199 1.00 15.00 H new ATOM 339 N SER A 25 2.220 -4.015 7.667 1.00 15.00 N ATOM 340 CA SER A 25 3.246 -4.084 6.588 1.00 15.00 C ATOM 341 C SER A 25 2.668 -3.541 5.279 1.00 15.00 C ATOM 342 O SER A 25 1.469 -3.517 5.085 1.00 15.00 O ATOM 343 CB SER A 25 3.581 -5.570 6.457 1.00 15.00 C ATOM 344 OG SER A 25 4.554 -5.918 7.435 1.00 15.00 O ATOM 0 H SER A 25 1.321 -4.441 7.439 1.00 15.00 H new ATOM 0 HA SER A 25 4.130 -3.488 6.815 1.00 15.00 H new ATOM 0 HB2 SER A 25 2.682 -6.171 6.591 1.00 15.00 H new ATOM 0 HB3 SER A 25 3.960 -5.783 5.458 1.00 15.00 H new ATOM 0 HG SER A 25 4.771 -6.870 7.356 1.00 15.00 H new ATOM 350 N ALA A 26 3.504 -3.101 4.381 1.00 15.00 N ATOM 351 CA ALA A 26 2.989 -2.559 3.091 1.00 15.00 C ATOM 352 C ALA A 26 3.970 -2.860 1.956 1.00 15.00 C ATOM 353 O ALA A 26 5.165 -2.950 2.160 1.00 15.00 O ATOM 354 CB ALA A 26 2.869 -1.052 3.313 1.00 15.00 C ATOM 0 H ALA A 26 4.519 -3.093 4.483 1.00 15.00 H new ATOM 0 HA ALA A 26 2.036 -3.006 2.809 1.00 15.00 H new ATOM 0 HB1 ALA A 26 2.495 -0.579 2.405 1.00 15.00 H new ATOM 0 HB2 ALA A 26 2.178 -0.859 4.134 1.00 15.00 H new ATOM 0 HB3 ALA A 26 3.848 -0.641 3.559 1.00 15.00 H new ATOM 360 N ALA A 27 3.472 -3.014 0.760 1.00 15.00 N ATOM 361 CA ALA A 27 4.371 -3.309 -0.394 1.00 15.00 C ATOM 362 C ALA A 27 4.881 -2.013 -1.015 1.00 15.00 C ATOM 363 O ALA A 27 6.059 -1.848 -1.261 1.00 15.00 O ATOM 364 CB ALA A 27 3.493 -4.055 -1.396 1.00 15.00 C ATOM 0 H ALA A 27 2.480 -2.948 0.531 1.00 15.00 H new ATOM 0 HA ALA A 27 5.244 -3.888 -0.093 1.00 15.00 H new ATOM 0 HB1 ALA A 27 4.082 -4.309 -2.277 1.00 15.00 H new ATOM 0 HB2 ALA A 27 3.113 -4.968 -0.938 1.00 15.00 H new ATOM 0 HB3 ALA A 27 2.656 -3.421 -1.689 1.00 15.00 H new ATOM 370 N CYS A 28 3.997 -1.097 -1.277 1.00 15.00 N ATOM 371 CA CYS A 28 4.418 0.189 -1.894 1.00 15.00 C ATOM 372 C CYS A 28 5.036 -0.074 -3.269 1.00 15.00 C ATOM 373 O CYS A 28 6.135 -0.579 -3.376 1.00 15.00 O ATOM 374 CB CYS A 28 5.455 0.775 -0.934 1.00 15.00 C ATOM 375 SG CYS A 28 4.692 2.082 0.060 1.00 15.00 S ATOM 0 H CYS A 28 2.998 -1.182 -1.090 1.00 15.00 H new ATOM 0 HA CYS A 28 3.583 0.873 -2.045 1.00 15.00 H new ATOM 0 HB2 CYS A 28 5.847 -0.008 -0.285 1.00 15.00 H new ATOM 0 HB3 CYS A 28 6.299 1.177 -1.495 1.00 15.00 H new ATOM 380 N THR A 29 4.334 0.257 -4.321 1.00 15.00 N ATOM 381 CA THR A 29 4.887 0.016 -5.688 1.00 15.00 C ATOM 382 C THR A 29 6.369 0.399 -5.724 1.00 15.00 C ATOM 383 O THR A 29 7.191 -0.308 -6.273 1.00 15.00 O ATOM 384 CB THR A 29 4.077 0.916 -6.627 1.00 15.00 C ATOM 385 OG1 THR A 29 4.460 2.269 -6.433 1.00 15.00 O ATOM 386 CG2 THR A 29 2.580 0.762 -6.343 1.00 15.00 C ATOM 0 H THR A 29 3.407 0.681 -4.294 1.00 15.00 H new ATOM 0 HA THR A 29 4.814 -1.032 -5.980 1.00 15.00 H new ATOM 0 HB THR A 29 4.274 0.623 -7.658 1.00 15.00 H new ATOM 0 HG1 THR A 29 3.698 2.855 -6.624 1.00 15.00 H new ATOM 0 HG21 THR A 29 2.014 1.406 -7.016 1.00 15.00 H new ATOM 0 HG22 THR A 29 2.285 -0.275 -6.500 1.00 15.00 H new ATOM 0 HG23 THR A 29 2.374 1.046 -5.311 1.00 15.00 H new ATOM 394 N LEU A 30 6.713 1.511 -5.134 1.00 15.00 N ATOM 395 CA LEU A 30 8.141 1.948 -5.114 1.00 15.00 C ATOM 396 C LEU A 30 8.688 2.091 -6.537 1.00 15.00 C ATOM 397 O LEU A 30 9.226 1.161 -7.104 1.00 15.00 O ATOM 398 CB LEU A 30 8.887 0.846 -4.359 1.00 15.00 C ATOM 399 CG LEU A 30 8.658 1.014 -2.856 1.00 15.00 C ATOM 400 CD1 LEU A 30 8.817 -0.339 -2.160 1.00 15.00 C ATOM 401 CD2 LEU A 30 9.683 1.998 -2.291 1.00 15.00 C ATOM 0 H LEU A 30 6.064 2.140 -4.662 1.00 15.00 H new ATOM 0 HA LEU A 30 8.259 2.922 -4.638 1.00 15.00 H new ATOM 0 HB2 LEU A 30 8.537 -0.134 -4.684 1.00 15.00 H new ATOM 0 HB3 LEU A 30 9.953 0.894 -4.583 1.00 15.00 H new ATOM 0 HG LEU A 30 7.652 1.396 -2.684 1.00 15.00 H new ATOM 0 HD11 LEU A 30 8.654 -0.219 -1.089 1.00 15.00 H new ATOM 0 HD12 LEU A 30 8.088 -1.043 -2.561 1.00 15.00 H new ATOM 0 HD13 LEU A 30 9.823 -0.721 -2.333 1.00 15.00 H new ATOM 0 HD21 LEU A 30 9.520 2.118 -1.220 1.00 15.00 H new ATOM 0 HD22 LEU A 30 10.689 1.615 -2.464 1.00 15.00 H new ATOM 0 HD23 LEU A 30 9.572 2.963 -2.785 1.00 15.00 H new ATOM 413 N LYS A 31 8.567 3.255 -7.108 1.00 15.00 N ATOM 414 CA LYS A 31 9.090 3.475 -8.487 1.00 15.00 C ATOM 415 C LYS A 31 9.988 4.714 -8.504 1.00 15.00 C ATOM 416 O LYS A 31 10.962 4.781 -9.227 1.00 15.00 O ATOM 417 CB LYS A 31 7.852 3.697 -9.356 1.00 15.00 C ATOM 418 CG LYS A 31 7.475 2.388 -10.052 1.00 15.00 C ATOM 419 CD LYS A 31 6.542 1.582 -9.149 1.00 15.00 C ATOM 420 CE LYS A 31 5.095 1.800 -9.591 1.00 15.00 C ATOM 421 NZ LYS A 31 4.652 0.480 -10.121 1.00 15.00 N ATOM 0 H LYS A 31 8.127 4.069 -6.678 1.00 15.00 H new ATOM 0 HA LYS A 31 9.686 2.636 -8.846 1.00 15.00 H new ATOM 0 HB2 LYS A 31 7.022 4.047 -8.742 1.00 15.00 H new ATOM 0 HB3 LYS A 31 8.049 4.472 -10.097 1.00 15.00 H new ATOM 0 HG2 LYS A 31 6.986 2.597 -11.004 1.00 15.00 H new ATOM 0 HG3 LYS A 31 8.372 1.810 -10.274 1.00 15.00 H new ATOM 0 HD2 LYS A 31 6.794 0.523 -9.200 1.00 15.00 H new ATOM 0 HD3 LYS A 31 6.667 1.890 -8.111 1.00 15.00 H new ATOM 0 HE2 LYS A 31 4.471 2.120 -8.756 1.00 15.00 H new ATOM 0 HE3 LYS A 31 5.028 2.575 -10.355 1.00 15.00 H new ATOM 0 HZ1 LYS A 31 3.628 0.505 -10.302 1.00 15.00 H new ATOM 0 HZ2 LYS A 31 5.156 0.275 -11.007 1.00 15.00 H new ATOM 0 HZ3 LYS A 31 4.862 -0.262 -9.424 1.00 15.00 H new ATOM 435 N ALA A 32 9.666 5.693 -7.704 1.00 15.00 N ATOM 436 CA ALA A 32 10.492 6.931 -7.655 1.00 15.00 C ATOM 437 C ALA A 32 9.819 7.970 -6.756 1.00 15.00 C ATOM 438 O ALA A 32 8.611 8.002 -6.625 1.00 15.00 O ATOM 439 CB ALA A 32 10.558 7.430 -9.097 1.00 15.00 C ATOM 0 H ALA A 32 8.861 5.688 -7.078 1.00 15.00 H new ATOM 0 HA ALA A 32 11.487 6.749 -7.248 1.00 15.00 H new ATOM 0 HB1 ALA A 32 11.153 8.343 -9.139 1.00 15.00 H new ATOM 0 HB2 ALA A 32 11.018 6.667 -9.725 1.00 15.00 H new ATOM 0 HB3 ALA A 32 9.550 7.637 -9.457 1.00 15.00 H new ATOM 445 N CYS A 33 10.591 8.815 -6.132 1.00 15.00 N ATOM 446 CA CYS A 33 9.998 9.849 -5.235 1.00 15.00 C ATOM 447 C CYS A 33 11.101 10.737 -4.650 1.00 15.00 C ATOM 448 O CYS A 33 11.729 10.382 -3.673 1.00 15.00 O ATOM 449 CB CYS A 33 9.310 9.058 -4.122 1.00 15.00 C ATOM 450 SG CYS A 33 8.306 10.176 -3.109 1.00 15.00 S ATOM 0 H CYS A 33 11.608 8.835 -6.204 1.00 15.00 H new ATOM 0 HA CYS A 33 9.305 10.504 -5.763 1.00 15.00 H new ATOM 0 HB2 CYS A 33 8.681 8.278 -4.552 1.00 15.00 H new ATOM 0 HB3 CYS A 33 10.056 8.561 -3.502 1.00 15.00 H new ATOM 455 N PRO A 34 11.298 11.865 -5.272 1.00 15.00 N ATOM 456 CA PRO A 34 12.337 12.818 -4.808 1.00 15.00 C ATOM 457 C PRO A 34 11.897 13.496 -3.507 1.00 15.00 C ATOM 458 O PRO A 34 12.711 13.962 -2.734 1.00 15.00 O ATOM 459 CB PRO A 34 12.426 13.830 -5.947 1.00 15.00 C ATOM 460 CG PRO A 34 11.099 13.761 -6.633 1.00 15.00 C ATOM 461 CD PRO A 34 10.583 12.356 -6.454 1.00 15.00 C ATOM 0 HA PRO A 34 13.293 12.341 -4.592 1.00 15.00 H new ATOM 0 HB2 PRO A 34 12.623 14.833 -5.569 1.00 15.00 H new ATOM 0 HB3 PRO A 34 13.237 13.583 -6.632 1.00 15.00 H new ATOM 0 HG2 PRO A 34 10.405 14.484 -6.204 1.00 15.00 H new ATOM 0 HG3 PRO A 34 11.199 14.003 -7.691 1.00 15.00 H new ATOM 0 HD2 PRO A 34 9.504 12.343 -6.302 1.00 15.00 H new ATOM 0 HD3 PRO A 34 10.789 11.740 -7.330 1.00 15.00 H new