USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 174 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 7 CYS SG : rot -135:sc= 0.395 USER MOD Set 1.2: A 25 CYS SG : rot -118:sc= -11.7! USER MOD Set 1.3: A 28 CYS SG : rot 25:sc= 0.305 USER MOD Single : A 9 ASN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 11 THR OG1 : rot 81:sc= 0.523 USER MOD Single : A 13 HIS : no HD1:sc= -16.2! C(o=-16!,f=-24!) USER MOD Single : A 17 GLN : amide:sc= -1.24 X(o=-1.2,f=-0.88) USER MOD Single : A 19 SER OG : rot -160:sc= -0.0736 USER MOD Single : A 21 THR OG1 : rot -58:sc= 0.865 USER MOD ----------------------------------------------------------------- ATOM 92 N CYS A 7 4.079 -3.193 -0.063 1.00 0.00 N ATOM 93 CA CYS A 7 3.122 -2.562 -1.108 1.00 0.00 C ATOM 94 C CYS A 7 2.008 -3.323 -1.990 1.00 0.00 C ATOM 95 O CYS A 7 0.979 -2.826 -2.138 1.00 0.00 O ATOM 96 CB CYS A 7 3.952 -1.724 -2.037 1.00 0.00 C ATOM 97 SG CYS A 7 5.545 -1.021 -1.565 1.00 0.00 S ATOM 0 HA CYS A 7 2.434 -2.101 -0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.132 -2.331 -2.924 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.324 -0.888 -2.345 1.00 0.00 H new ATOM 0 HG CYS A 7 5.606 0.217 -1.957 1.00 0.00 H new ATOM 103 N ARG A 8 2.474 -4.466 -2.398 1.00 0.00 N ATOM 104 CA ARG A 8 1.566 -5.554 -2.837 1.00 0.00 C ATOM 105 C ARG A 8 0.680 -6.108 -1.647 1.00 0.00 C ATOM 106 O ARG A 8 -0.546 -6.129 -1.697 1.00 0.00 O ATOM 107 CB ARG A 8 2.300 -6.568 -3.722 1.00 0.00 C ATOM 108 CG ARG A 8 2.463 -8.022 -3.209 1.00 0.00 C ATOM 109 CD ARG A 8 2.764 -9.068 -4.292 1.00 0.00 C ATOM 110 NE ARG A 8 2.665 -10.446 -3.746 1.00 0.00 N ATOM 111 CZ ARG A 8 1.553 -11.173 -3.698 1.00 0.00 C ATOM 112 NH1 ARG A 8 0.435 -10.849 -4.277 1.00 0.00 N ATOM 113 NH2 ARG A 8 1.593 -12.277 -3.043 1.00 0.00 N ATOM 0 H ARG A 8 3.467 -4.696 -2.446 1.00 0.00 H new ATOM 0 HA ARG A 8 0.806 -5.156 -3.509 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.778 -6.611 -4.678 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.297 -6.174 -3.920 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.267 -8.043 -2.473 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.549 -8.312 -2.691 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.065 -8.950 -5.120 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.764 -8.903 -4.693 1.00 0.00 H new ATOM 0 HE ARG A 8 3.518 -10.868 -3.379 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.371 -9.984 -4.814 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.378 -11.460 -4.195 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.457 -12.567 -2.584 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.761 -12.864 -2.982 1.00 0.00 H new ATOM 126 N ASN A 9 1.398 -6.376 -0.550 1.00 0.00 N ATOM 127 CA ASN A 9 0.949 -6.289 0.859 1.00 0.00 C ATOM 128 C ASN A 9 0.134 -4.990 1.271 1.00 0.00 C ATOM 129 O ASN A 9 -0.739 -5.134 2.120 1.00 0.00 O ATOM 130 CB ASN A 9 2.172 -6.737 1.736 1.00 0.00 C ATOM 131 CG ASN A 9 2.463 -8.243 1.714 1.00 0.00 C ATOM 132 OD1 ASN A 9 2.410 -8.901 0.684 1.00 0.00 O ATOM 133 ND2 ASN A 9 2.776 -8.835 2.836 1.00 0.00 N ATOM 0 H ASN A 9 2.370 -6.679 -0.618 1.00 0.00 H new ATOM 0 HA ASN A 9 0.125 -6.976 1.052 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.060 -6.205 1.395 1.00 0.00 H new ATOM 0 HB3 ASN A 9 1.993 -6.431 2.767 1.00 0.00 H new ATOM 0 HD21 ASN A 9 2.973 -9.836 2.847 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.823 -8.296 3.701 1.00 0.00 H new ATOM 140 N ARG A 10 0.475 -3.780 0.839 1.00 0.00 N ATOM 141 CA ARG A 10 -0.148 -2.413 1.019 1.00 0.00 C ATOM 142 C ARG A 10 -1.271 -1.854 -0.028 1.00 0.00 C ATOM 143 O ARG A 10 -2.000 -0.999 0.367 1.00 0.00 O ATOM 144 CB ARG A 10 0.851 -1.346 1.469 1.00 0.00 C ATOM 145 CG ARG A 10 1.794 -1.636 2.661 1.00 0.00 C ATOM 146 CD ARG A 10 3.289 -1.432 2.382 1.00 0.00 C ATOM 147 NE ARG A 10 4.095 -1.646 3.612 1.00 0.00 N ATOM 148 CZ ARG A 10 4.037 -0.896 4.708 1.00 0.00 C ATOM 149 NH1 ARG A 10 3.419 0.245 4.789 1.00 0.00 N ATOM 150 NH2 ARG A 10 4.643 -1.327 5.755 1.00 0.00 N ATOM 0 H ARG A 10 1.315 -3.691 0.267 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.818 -2.655 1.844 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.476 -1.102 0.610 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.282 -0.449 1.714 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.506 -0.995 3.494 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.639 -2.666 2.983 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.615 -2.123 1.605 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.458 -0.424 2.003 1.00 0.00 H new ATOM 0 HE ARG A 10 4.745 -2.432 3.616 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.934 0.621 3.974 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.419 0.764 5.667 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.144 -2.215 5.725 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.623 -0.782 6.617 1.00 0.00 H new ATOM 163 N THR A 11 -1.095 -2.396 -1.161 1.00 0.00 N ATOM 164 CA THR A 11 -2.111 -2.616 -2.226 1.00 0.00 C ATOM 165 C THR A 11 -3.371 -3.411 -1.660 1.00 0.00 C ATOM 166 O THR A 11 -4.431 -3.032 -1.935 1.00 0.00 O ATOM 167 CB THR A 11 -1.417 -3.280 -3.401 1.00 0.00 C ATOM 168 OG1 THR A 11 -0.641 -2.407 -4.212 1.00 0.00 O ATOM 169 CG2 THR A 11 -2.441 -3.960 -4.348 1.00 0.00 C ATOM 0 H THR A 11 -0.177 -2.743 -1.439 1.00 0.00 H new ATOM 0 HA THR A 11 -2.529 -1.674 -2.580 1.00 0.00 H new ATOM 0 HB THR A 11 -0.748 -3.998 -2.925 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.231 -2.258 -3.790 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.913 -4.427 -5.180 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.996 -4.720 -3.798 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.134 -3.212 -4.732 1.00 0.00 H new ATOM 177 N ARG A 12 -2.945 -4.409 -0.914 1.00 0.00 N ATOM 178 CA ARG A 12 -3.614 -5.286 0.117 1.00 0.00 C ATOM 179 C ARG A 12 -4.265 -4.621 1.371 1.00 0.00 C ATOM 180 O ARG A 12 -5.427 -4.848 1.694 1.00 0.00 O ATOM 181 CB ARG A 12 -2.523 -6.432 0.344 1.00 0.00 C ATOM 182 CG ARG A 12 -2.448 -7.255 1.620 1.00 0.00 C ATOM 183 CD ARG A 12 -2.876 -6.501 2.915 1.00 0.00 C ATOM 184 NE ARG A 12 -2.973 -7.423 4.067 1.00 0.00 N ATOM 185 CZ ARG A 12 -3.929 -7.414 4.991 1.00 0.00 C ATOM 186 NH1 ARG A 12 -4.998 -6.676 4.938 1.00 0.00 N ATOM 187 NH2 ARG A 12 -3.777 -8.180 6.010 1.00 0.00 N ATOM 0 H ARG A 12 -1.970 -4.694 -1.008 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.569 -5.676 -0.236 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.641 -7.140 -0.476 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.548 -5.961 0.220 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.080 -8.136 1.504 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.425 -7.611 1.746 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.154 -5.715 3.136 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.838 -6.015 2.754 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.242 -8.128 4.161 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.146 -6.049 4.147 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.689 -6.724 5.687 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.946 -8.766 6.088 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.487 -8.203 6.741 1.00 0.00 H new ATOM 200 N HIS A 13 -3.423 -3.896 2.084 1.00 0.00 N ATOM 201 CA HIS A 13 -3.567 -2.597 2.845 1.00 0.00 C ATOM 202 C HIS A 13 -4.204 -1.395 2.035 1.00 0.00 C ATOM 203 O HIS A 13 -4.941 -0.576 2.502 1.00 0.00 O ATOM 204 CB HIS A 13 -2.450 -2.255 3.883 1.00 0.00 C ATOM 205 CG HIS A 13 -2.768 -1.199 4.937 1.00 0.00 C ATOM 206 ND1 HIS A 13 -3.499 -0.046 4.693 1.00 0.00 N ATOM 207 CD2 HIS A 13 -2.261 -1.189 6.250 1.00 0.00 C ATOM 208 CE1 HIS A 13 -3.349 0.579 5.903 1.00 0.00 C ATOM 209 NE2 HIS A 13 -2.639 -0.032 6.902 1.00 0.00 N ATOM 0 H HIS A 13 -2.464 -4.229 2.177 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.374 -2.833 3.539 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.178 -3.175 4.400 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -1.568 -1.926 3.333 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -1.662 -1.975 6.686 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -3.790 1.551 6.069 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -2.445 0.278 7.854 1.00 0.00 H new ATOM 217 N LEU A 14 -3.927 -1.494 0.722 1.00 0.00 N ATOM 218 CA LEU A 14 -4.961 -0.883 -0.182 1.00 0.00 C ATOM 219 C LEU A 14 -6.465 -1.350 -0.028 1.00 0.00 C ATOM 220 O LEU A 14 -7.226 -0.451 0.344 1.00 0.00 O ATOM 221 CB LEU A 14 -4.352 -0.671 -1.622 1.00 0.00 C ATOM 222 CG LEU A 14 -5.439 -0.368 -2.667 1.00 0.00 C ATOM 223 CD1 LEU A 14 -5.707 1.123 -2.842 1.00 0.00 C ATOM 224 CD2 LEU A 14 -5.218 -0.957 -4.043 1.00 0.00 C ATOM 0 H LEU A 14 -3.112 -1.928 0.288 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.178 0.116 0.195 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.635 0.150 -1.596 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.803 -1.564 -1.919 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.302 -0.867 -2.227 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.484 1.267 -3.593 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.036 1.547 -1.893 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.793 1.622 -3.165 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.046 -0.679 -4.695 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.285 -0.574 -4.457 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.164 -2.043 -3.969 1.00 0.00 H new ATOM 236 N PRO A 15 -6.864 -2.576 -0.141 1.00 0.00 N ATOM 237 CA PRO A 15 -8.145 -2.845 0.667 1.00 0.00 C ATOM 238 C PRO A 15 -8.245 -2.628 2.196 1.00 0.00 C ATOM 239 O PRO A 15 -9.157 -2.991 2.893 1.00 0.00 O ATOM 240 CB PRO A 15 -8.256 -4.359 0.390 1.00 0.00 C ATOM 241 CG PRO A 15 -8.030 -4.380 -1.112 1.00 0.00 C ATOM 242 CD PRO A 15 -6.688 -3.567 -1.180 1.00 0.00 C ATOM 0 HA PRO A 15 -8.901 -2.122 0.360 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.506 -4.936 0.931 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -9.230 -4.762 0.669 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.928 -5.391 -1.507 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.839 -3.902 -1.665 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -5.821 -4.200 -0.993 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.542 -3.107 -2.158 1.00 0.00 H new ATOM 250 N LEU A 16 -7.087 -2.114 2.683 1.00 0.00 N ATOM 251 CA LEU A 16 -7.155 -1.288 3.914 1.00 0.00 C ATOM 252 C LEU A 16 -7.681 0.184 3.712 1.00 0.00 C ATOM 253 O LEU A 16 -7.133 1.159 4.217 1.00 0.00 O ATOM 254 CB LEU A 16 -5.877 -1.487 4.771 1.00 0.00 C ATOM 255 CG LEU A 16 -6.087 -1.882 6.243 1.00 0.00 C ATOM 256 CD1 LEU A 16 -5.445 -3.226 6.579 1.00 0.00 C ATOM 257 CD2 LEU A 16 -5.514 -0.887 7.240 1.00 0.00 C ATOM 0 H LEU A 16 -6.160 -2.243 2.278 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.970 -1.667 4.531 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.265 -2.254 4.297 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.303 -0.561 4.746 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.172 -1.918 6.337 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.621 -3.461 7.629 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.883 -4.005 5.955 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.372 -3.173 6.394 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.703 -1.238 8.254 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.439 -0.793 7.083 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.988 0.084 7.098 1.00 0.00 H new ATOM 269 N GLN A 17 -8.684 0.298 2.826 1.00 0.00 N ATOM 270 CA GLN A 17 -9.098 1.513 2.088 1.00 0.00 C ATOM 271 C GLN A 17 -10.073 2.536 2.752 1.00 0.00 C ATOM 272 O GLN A 17 -11.251 2.612 2.405 1.00 0.00 O ATOM 273 CB GLN A 17 -9.502 1.101 0.639 1.00 0.00 C ATOM 274 CG GLN A 17 -10.753 0.182 0.488 1.00 0.00 C ATOM 275 CD GLN A 17 -10.795 -0.638 -0.799 1.00 0.00 C ATOM 276 OE1 GLN A 17 -11.040 -1.839 -0.803 1.00 0.00 O ATOM 277 NE2 GLN A 17 -10.556 -0.024 -1.929 1.00 0.00 N ATOM 0 H GLN A 17 -9.267 -0.504 2.588 1.00 0.00 H new ATOM 0 HA GLN A 17 -8.210 2.145 2.096 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -9.678 2.011 0.065 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.652 0.595 0.181 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -10.790 -0.500 1.338 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -11.649 0.801 0.537 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -10.351 0.975 -1.933 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -10.574 -0.544 -2.806 1.00 0.00 H new ATOM 286 N PHE A 18 -9.543 3.423 3.579 1.00 0.00 N ATOM 287 CA PHE A 18 -9.670 4.889 3.604 1.00 0.00 C ATOM 288 C PHE A 18 -9.207 5.676 2.309 1.00 0.00 C ATOM 289 O PHE A 18 -9.487 6.848 2.087 1.00 0.00 O ATOM 290 CB PHE A 18 -8.747 5.367 4.758 1.00 0.00 C ATOM 291 CG PHE A 18 -9.192 5.983 6.057 1.00 0.00 C ATOM 292 CD1 PHE A 18 -10.474 5.756 6.535 1.00 0.00 C ATOM 293 CD2 PHE A 18 -8.395 7.020 6.574 1.00 0.00 C ATOM 294 CE1 PHE A 18 -10.963 6.547 7.563 1.00 0.00 C ATOM 295 CE2 PHE A 18 -8.891 7.814 7.587 1.00 0.00 C ATOM 296 CZ PHE A 18 -10.178 7.581 8.094 1.00 0.00 C ATOM 0 H PHE A 18 -8.943 3.106 4.340 1.00 0.00 H new ATOM 0 HA PHE A 18 -10.735 5.099 3.704 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -8.150 4.498 5.035 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -8.067 6.090 4.309 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -11.084 4.972 6.111 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.404 7.193 6.182 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -11.952 6.366 7.957 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.289 8.615 7.990 1.00 0.00 H new ATOM 0 HZ PHE A 18 -10.564 8.197 8.892 1.00 0.00 H new ATOM 306 N SER A 19 -8.342 4.965 1.536 1.00 0.00 N ATOM 307 CA SER A 19 -7.537 5.370 0.365 1.00 0.00 C ATOM 308 C SER A 19 -7.880 4.408 -0.825 1.00 0.00 C ATOM 309 O SER A 19 -7.729 3.192 -0.735 1.00 0.00 O ATOM 310 CB SER A 19 -6.038 5.459 0.743 1.00 0.00 C ATOM 311 OG SER A 19 -5.708 5.334 2.132 1.00 0.00 O ATOM 0 H SER A 19 -8.178 3.981 1.749 1.00 0.00 H new ATOM 0 HA SER A 19 -7.785 6.377 0.028 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.504 4.681 0.197 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.656 6.416 0.389 1.00 0.00 H new ATOM 0 HG SER A 19 -4.818 5.711 2.292 1.00 0.00 H new ATOM 317 N ARG A 20 -8.342 4.974 -1.944 1.00 0.00 N ATOM 318 CA ARG A 20 -8.172 4.394 -3.304 1.00 0.00 C ATOM 319 C ARG A 20 -6.915 4.956 -4.063 1.00 0.00 C ATOM 320 O ARG A 20 -7.030 5.774 -4.974 1.00 0.00 O ATOM 321 CB ARG A 20 -9.502 4.374 -4.074 1.00 0.00 C ATOM 322 CG ARG A 20 -10.024 3.010 -4.599 1.00 0.00 C ATOM 323 CD ARG A 20 -9.006 2.257 -5.492 1.00 0.00 C ATOM 324 NE ARG A 20 -9.606 1.031 -6.070 1.00 0.00 N ATOM 325 CZ ARG A 20 -9.493 -0.198 -5.577 1.00 0.00 C ATOM 326 NH1 ARG A 20 -8.979 -0.482 -4.417 1.00 0.00 N ATOM 327 NH2 ARG A 20 -9.935 -1.167 -6.295 1.00 0.00 N ATOM 0 H ARG A 20 -8.852 5.857 -1.944 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.913 3.340 -3.204 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.269 4.797 -3.425 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.403 5.044 -4.928 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.285 2.379 -3.749 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.940 3.175 -5.167 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.667 2.912 -6.294 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.127 1.993 -4.904 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.155 1.140 -6.923 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.628 0.265 -3.818 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.926 -1.452 -4.106 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.353 -0.977 -7.206 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.868 -2.126 -5.954 1.00 0.00 H new ATOM 340 N THR A 21 -5.728 4.611 -3.568 1.00 0.00 N ATOM 341 CA THR A 21 -4.487 5.404 -3.782 1.00 0.00 C ATOM 342 C THR A 21 -4.428 6.709 -2.897 1.00 0.00 C ATOM 343 O THR A 21 -4.001 7.777 -3.324 1.00 0.00 O ATOM 344 CB THR A 21 -4.189 5.569 -5.282 1.00 0.00 C ATOM 345 OG1 THR A 21 -4.685 6.781 -5.840 1.00 0.00 O ATOM 346 CG2 THR A 21 -4.854 4.412 -6.081 1.00 0.00 C ATOM 0 H THR A 21 -5.584 3.774 -3.004 1.00 0.00 H new ATOM 0 HA THR A 21 -3.637 4.838 -3.401 1.00 0.00 H new ATOM 0 HB THR A 21 -3.102 5.569 -5.360 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.655 6.830 -5.707 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.640 4.533 -7.143 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.456 3.457 -5.737 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.932 4.434 -5.923 1.00 0.00 H new ATOM 354 N GLY A 22 -4.740 6.529 -1.599 1.00 0.00 N ATOM 355 CA GLY A 22 -4.641 7.584 -0.558 1.00 0.00 C ATOM 356 C GLY A 22 -3.562 7.436 0.556 1.00 0.00 C ATOM 357 O GLY A 22 -3.773 8.079 1.589 1.00 0.00 O ATOM 0 H GLY A 22 -5.073 5.637 -1.234 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.465 8.533 -1.065 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.613 7.659 -0.069 1.00 0.00 H new ATOM 361 N PRO A 23 -2.423 6.691 0.472 1.00 0.00 N ATOM 362 CA PRO A 23 -1.889 6.012 -0.764 1.00 0.00 C ATOM 363 C PRO A 23 -1.582 4.479 -0.808 1.00 0.00 C ATOM 364 O PRO A 23 -0.551 4.068 -0.210 1.00 0.00 O ATOM 365 CB PRO A 23 -0.571 6.843 -0.772 1.00 0.00 C ATOM 366 CG PRO A 23 -0.062 6.775 0.669 1.00 0.00 C ATOM 367 CD PRO A 23 -1.341 6.792 1.497 1.00 0.00 C ATOM 0 HA PRO A 23 -2.607 6.008 -1.584 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.156 6.426 -1.469 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.754 7.873 -1.080 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.520 5.871 0.847 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.582 7.621 0.908 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.375 5.959 2.200 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -1.428 7.707 2.083 1.00 0.00 H new ATOM 375 N LEU A 24 -2.252 3.591 -1.560 1.00 0.00 N ATOM 376 CA LEU A 24 -1.965 2.123 -1.421 1.00 0.00 C ATOM 377 C LEU A 24 -2.042 1.124 -2.597 1.00 0.00 C ATOM 378 O LEU A 24 -3.006 1.046 -3.328 1.00 0.00 O ATOM 379 CB LEU A 24 -2.731 1.585 -0.173 1.00 0.00 C ATOM 380 CG LEU A 24 -2.547 2.286 1.184 1.00 0.00 C ATOM 381 CD1 LEU A 24 -3.431 3.508 1.367 1.00 0.00 C ATOM 382 CD2 LEU A 24 -2.876 1.364 2.364 1.00 0.00 C ATOM 0 H LEU A 24 -2.968 3.831 -2.246 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.878 2.144 -1.341 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.795 1.603 -0.409 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.451 0.540 -0.042 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.496 2.576 1.175 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.245 3.948 2.347 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.205 4.240 0.592 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.478 3.214 1.294 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.731 1.904 3.299 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.913 1.036 2.291 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.218 0.495 2.341 1.00 0.00 H new ATOM 394 N CYS A 25 -0.983 0.331 -2.787 1.00 0.00 N ATOM 395 CA CYS A 25 0.465 0.688 -2.682 1.00 0.00 C ATOM 396 C CYS A 25 1.285 0.953 -3.961 1.00 0.00 C ATOM 397 O CYS A 25 2.424 1.364 -3.703 1.00 0.00 O ATOM 398 CB CYS A 25 1.210 -0.273 -1.633 1.00 0.00 C ATOM 399 SG CYS A 25 2.366 0.948 -0.710 1.00 0.00 S ATOM 0 H CYS A 25 -1.106 -0.650 -3.037 1.00 0.00 H new ATOM 0 HA CYS A 25 0.423 1.709 -2.304 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.507 -0.758 -0.956 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.769 -1.064 -2.132 1.00 0.00 H new ATOM 0 HG CYS A 25 3.604 0.601 -0.901 1.00 0.00 H new ATOM 405 N PRO A 26 0.825 1.003 -5.166 1.00 0.00 N ATOM 406 CA PRO A 26 1.335 2.102 -6.044 1.00 0.00 C ATOM 407 C PRO A 26 0.624 3.471 -5.854 1.00 0.00 C ATOM 408 O PRO A 26 0.746 4.364 -6.704 1.00 0.00 O ATOM 409 CB PRO A 26 1.128 1.432 -7.378 1.00 0.00 C ATOM 410 CG PRO A 26 -0.358 0.976 -7.170 1.00 0.00 C ATOM 411 CD PRO A 26 -0.492 0.582 -5.685 1.00 0.00 C ATOM 0 HA PRO A 26 2.357 2.428 -5.852 1.00 0.00 H new ATOM 0 HB2 PRO A 26 1.249 2.114 -8.219 1.00 0.00 H new ATOM 0 HB3 PRO A 26 1.809 0.597 -7.544 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -1.049 1.780 -7.422 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.599 0.134 -7.818 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -1.315 1.100 -5.193 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -0.665 -0.486 -5.555 1.00 0.00 H new ATOM 419 N ALA A 27 -0.063 3.707 -4.739 1.00 0.00 N ATOM 420 CA ALA A 27 -0.051 5.090 -4.170 1.00 0.00 C ATOM 421 C ALA A 27 1.206 5.294 -3.245 1.00 0.00 C ATOM 422 O ALA A 27 1.380 6.356 -2.648 1.00 0.00 O ATOM 423 CB ALA A 27 -1.428 5.309 -3.521 1.00 0.00 C ATOM 0 H ALA A 27 -0.610 3.018 -4.223 1.00 0.00 H new ATOM 0 HA ALA A 27 0.074 5.870 -4.921 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.472 6.309 -3.089 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.207 5.206 -4.277 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.583 4.568 -2.737 1.00 0.00 H new ATOM 429 N CYS A 28 2.205 4.365 -3.214 1.00 0.00 N ATOM 430 CA CYS A 28 3.221 4.426 -2.127 1.00 0.00 C ATOM 431 C CYS A 28 4.263 5.601 -2.219 1.00 0.00 C ATOM 432 O CYS A 28 5.267 5.559 -2.927 1.00 0.00 O ATOM 433 CB CYS A 28 3.796 3.025 -1.847 1.00 0.00 C ATOM 434 SG CYS A 28 5.181 2.520 -2.921 1.00 0.00 S ATOM 0 H CYS A 28 2.325 3.608 -3.887 1.00 0.00 H new ATOM 0 HA CYS A 28 2.694 4.730 -1.223 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.130 2.988 -0.810 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.994 2.294 -1.949 1.00 0.00 H new ATOM 0 HG CYS A 28 5.790 3.577 -3.370 1.00 0.00 H new