USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 216 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 Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 114:sc= 1.11 USER MOD Single : A 28 CYS SG : rot 55:sc= 0.105 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 HIS : no HD1:sc= 0.871 K(o=0.87,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 22 N PRO A 12 -10.047 -4.626 1.830 1.00 0.00 N ATOM 23 CA PRO A 12 -10.212 -6.073 1.677 1.00 0.00 C ATOM 24 C PRO A 12 -8.949 -6.833 2.145 1.00 0.00 C ATOM 25 O PRO A 12 -7.886 -6.220 2.308 1.00 0.00 O ATOM 26 CB PRO A 12 -10.505 -6.316 0.189 1.00 0.00 C ATOM 27 CG PRO A 12 -10.803 -4.932 -0.386 1.00 0.00 C ATOM 28 CD PRO A 12 -10.011 -3.998 0.521 1.00 0.00 C ATOM 0 HA PRO A 12 -11.027 -6.447 2.297 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.653 -6.776 -0.311 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.353 -6.989 0.058 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.483 -4.851 -1.425 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.869 -4.707 -0.362 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.987 -3.880 0.168 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.456 -3.003 0.548 1.00 0.00 H new ATOM 36 N PRO A 13 -9.009 -8.163 2.340 1.00 0.00 N ATOM 37 CA PRO A 13 -7.830 -8.936 2.707 1.00 0.00 C ATOM 38 C PRO A 13 -6.799 -8.946 1.578 1.00 0.00 C ATOM 39 O PRO A 13 -7.111 -8.850 0.386 1.00 0.00 O ATOM 40 CB PRO A 13 -8.344 -10.331 3.068 1.00 0.00 C ATOM 41 CG PRO A 13 -9.595 -10.462 2.203 1.00 0.00 C ATOM 42 CD PRO A 13 -10.158 -9.040 2.175 1.00 0.00 C ATOM 0 HA PRO A 13 -7.301 -8.500 3.555 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.611 -11.104 2.839 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.575 -10.415 4.130 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.355 -10.819 1.201 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.307 -11.168 2.631 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.672 -8.840 1.235 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.884 -8.890 2.974 1.00 0.00 H new ATOM 50 N GLY A 14 -5.541 -9.028 1.995 1.00 0.00 N ATOM 51 CA GLY A 14 -4.372 -8.911 1.131 1.00 0.00 C ATOM 52 C GLY A 14 -4.208 -7.550 0.440 1.00 0.00 C ATOM 53 O GLY A 14 -3.526 -7.488 -0.581 1.00 0.00 O ATOM 0 H GLY A 14 -5.299 -9.182 2.974 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.479 -9.110 1.724 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.426 -9.686 0.366 1.00 0.00 H new ATOM 57 N GLN A 15 -4.811 -6.467 0.953 1.00 0.00 N ATOM 58 CA GLN A 15 -4.739 -5.101 0.436 1.00 0.00 C ATOM 59 C GLN A 15 -4.485 -4.112 1.585 1.00 0.00 C ATOM 60 O GLN A 15 -5.217 -4.082 2.576 1.00 0.00 O ATOM 61 CB GLN A 15 -6.009 -4.747 -0.351 1.00 0.00 C ATOM 62 CG GLN A 15 -5.829 -5.122 -1.830 1.00 0.00 C ATOM 63 CD GLN A 15 -7.147 -5.388 -2.528 1.00 0.00 C ATOM 64 OE1 GLN A 15 -7.638 -4.613 -3.340 1.00 0.00 O ATOM 65 NE2 GLN A 15 -7.747 -6.521 -2.252 1.00 0.00 N ATOM 0 H GLN A 15 -5.394 -6.530 1.787 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.901 -5.030 -0.257 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.865 -5.277 0.066 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.219 -3.681 -0.260 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.306 -4.316 -2.344 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.198 -6.008 -1.902 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.336 -7.164 -1.576 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.625 -6.759 -2.714 1.00 0.00 H new ATOM 74 N PHE A 16 -3.446 -3.294 1.434 1.00 0.00 N ATOM 75 CA PHE A 16 -3.051 -2.230 2.381 1.00 0.00 C ATOM 76 C PHE A 16 -3.001 -0.842 1.712 1.00 0.00 C ATOM 77 O PHE A 16 -2.932 -0.750 0.485 1.00 0.00 O ATOM 78 CB PHE A 16 -1.692 -2.584 3.019 1.00 0.00 C ATOM 79 CG PHE A 16 -0.499 -2.241 2.145 1.00 0.00 C ATOM 80 CD1 PHE A 16 -0.223 -3.025 1.018 1.00 0.00 C ATOM 81 CD2 PHE A 16 0.275 -1.092 2.393 1.00 0.00 C ATOM 82 CE1 PHE A 16 0.799 -2.666 0.133 1.00 0.00 C ATOM 83 CE2 PHE A 16 1.285 -0.710 1.491 1.00 0.00 C ATOM 84 CZ PHE A 16 1.545 -1.502 0.354 1.00 0.00 C ATOM 0 H PHE A 16 -2.828 -3.348 0.624 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.812 -2.172 3.159 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.599 -2.057 3.969 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.673 -3.651 3.243 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.805 -3.915 0.830 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.093 -0.501 3.279 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.013 -3.288 -0.723 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.859 0.187 1.669 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.317 -1.212 -0.344 1.00 0.00 H new ATOM 94 N ARG A 17 -2.990 0.251 2.493 1.00 0.00 N ATOM 95 CA ARG A 17 -2.789 1.624 1.989 1.00 0.00 C ATOM 96 C ARG A 17 -1.397 2.183 2.286 1.00 0.00 C ATOM 97 O ARG A 17 -0.792 1.889 3.316 1.00 0.00 O ATOM 98 CB ARG A 17 -3.904 2.561 2.472 1.00 0.00 C ATOM 99 CG ARG A 17 -3.974 2.786 3.996 1.00 0.00 C ATOM 100 CD ARG A 17 -5.129 3.726 4.387 1.00 0.00 C ATOM 101 NE ARG A 17 -6.448 3.208 3.972 1.00 0.00 N ATOM 102 CZ ARG A 17 -7.167 2.247 4.516 1.00 0.00 C ATOM 103 NH1 ARG A 17 -6.829 1.641 5.617 1.00 0.00 N ATOM 104 NH2 ARG A 17 -8.271 1.864 3.951 1.00 0.00 N ATOM 0 H ARG A 17 -3.122 0.208 3.504 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.850 1.565 0.902 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.777 3.528 1.986 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.861 2.160 2.138 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.101 1.827 4.499 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.031 3.206 4.344 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.124 3.872 5.467 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.967 4.703 3.932 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.859 3.655 3.152 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.971 1.904 6.101 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.422 0.903 5.996 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.582 2.307 3.086 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.828 1.120 4.372 1.00 0.00 H new ATOM 118 N CYS A 18 -0.917 3.005 1.356 1.00 0.00 N ATOM 119 CA CYS A 18 0.456 3.500 1.295 1.00 0.00 C ATOM 120 C CYS A 18 0.679 4.804 2.075 1.00 0.00 C ATOM 121 O CYS A 18 1.036 4.794 3.255 1.00 0.00 O ATOM 122 CB CYS A 18 0.826 3.643 -0.188 1.00 0.00 C ATOM 123 SG CYS A 18 1.449 2.119 -0.910 1.00 0.00 S ATOM 0 H CYS A 18 -1.496 3.358 0.595 1.00 0.00 H new ATOM 0 HA CYS A 18 1.113 2.784 1.789 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.052 3.970 -0.745 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.580 4.423 -0.295 1.00 0.00 H new ATOM 128 N SER A 19 0.493 5.925 1.381 1.00 0.00 N ATOM 129 CA SER A 19 1.016 7.257 1.745 1.00 0.00 C ATOM 130 C SER A 19 -0.080 8.276 2.057 1.00 0.00 C ATOM 131 O SER A 19 0.058 9.485 1.869 1.00 0.00 O ATOM 132 CB SER A 19 2.022 7.752 0.694 1.00 0.00 C ATOM 133 OG SER A 19 3.071 6.809 0.534 1.00 0.00 O ATOM 0 H SER A 19 -0.046 5.940 0.515 1.00 0.00 H new ATOM 0 HA SER A 19 1.555 7.145 2.686 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.516 7.908 -0.259 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.432 8.715 0.999 1.00 0.00 H new ATOM 0 HG SER A 19 3.032 6.426 -0.367 1.00 0.00 H new ATOM 139 N GLU A 20 -1.175 7.743 2.580 1.00 0.00 N ATOM 140 CA GLU A 20 -2.349 8.443 3.100 1.00 0.00 C ATOM 141 C GLU A 20 -2.849 7.746 4.391 1.00 0.00 C ATOM 142 O GLU A 20 -3.080 6.531 4.370 1.00 0.00 O ATOM 143 CB GLU A 20 -3.407 8.489 1.990 1.00 0.00 C ATOM 144 CG GLU A 20 -4.635 9.330 2.358 1.00 0.00 C ATOM 145 CD GLU A 20 -5.517 9.595 1.120 1.00 0.00 C ATOM 146 OE1 GLU A 20 -6.103 8.638 0.559 1.00 0.00 O ATOM 147 OE2 GLU A 20 -5.621 10.769 0.687 1.00 0.00 O ATOM 0 H GLU A 20 -1.277 6.731 2.660 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.110 9.469 3.381 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.956 8.894 1.084 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.727 7.473 1.760 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.218 8.814 3.120 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.314 10.278 2.790 1.00 0.00 H new ATOM 154 N PRO A 21 -2.962 8.463 5.530 1.00 0.00 N ATOM 155 CA PRO A 21 -3.288 7.881 6.840 1.00 0.00 C ATOM 156 C PRO A 21 -4.754 7.411 6.960 1.00 0.00 C ATOM 157 O PRO A 21 -5.596 7.777 6.130 1.00 0.00 O ATOM 158 CB PRO A 21 -2.974 8.999 7.847 1.00 0.00 C ATOM 159 CG PRO A 21 -3.218 10.277 7.052 1.00 0.00 C ATOM 160 CD PRO A 21 -2.719 9.892 5.663 1.00 0.00 C ATOM 0 HA PRO A 21 -2.709 6.974 7.015 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.620 8.942 8.723 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -1.946 8.939 8.205 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.272 10.556 7.043 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.667 11.123 7.462 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.247 10.451 4.890 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.659 10.119 5.553 1.00 0.00 H new ATOM 224 N GLU A 27 -7.786 4.605 -1.572 1.00 0.00 N ATOM 225 CA GLU A 27 -7.581 3.445 -2.447 1.00 0.00 C ATOM 226 C GLU A 27 -6.212 2.808 -2.210 1.00 0.00 C ATOM 227 O GLU A 27 -5.145 3.357 -2.500 1.00 0.00 O ATOM 228 CB GLU A 27 -7.827 3.842 -3.913 1.00 0.00 C ATOM 229 CG GLU A 27 -7.756 2.645 -4.870 1.00 0.00 C ATOM 230 CD GLU A 27 -8.139 3.062 -6.303 1.00 0.00 C ATOM 231 OE1 GLU A 27 -7.262 3.548 -7.060 1.00 0.00 O ATOM 232 OE2 GLU A 27 -9.324 2.905 -6.690 1.00 0.00 O ATOM 0 HA GLU A 27 -8.310 2.673 -2.201 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.806 4.313 -3.998 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.089 4.586 -4.213 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -6.748 2.230 -4.865 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -8.427 1.858 -4.525 1.00 0.00 H new ATOM 239 N CYS A 28 -6.309 1.628 -1.615 1.00 0.00 N ATOM 240 CA CYS A 28 -5.282 0.678 -1.269 1.00 0.00 C ATOM 241 C CYS A 28 -4.594 0.043 -2.496 1.00 0.00 C ATOM 242 O CYS A 28 -4.936 0.311 -3.652 1.00 0.00 O ATOM 243 CB CYS A 28 -6.041 -0.381 -0.473 1.00 0.00 C ATOM 244 SG CYS A 28 -7.030 0.225 0.921 1.00 0.00 S ATOM 0 H CYS A 28 -7.225 1.280 -1.333 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.468 1.153 -0.722 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.702 -0.915 -1.156 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.321 -1.106 -0.093 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.855 1.139 0.503 1.00 0.00 H new ATOM 249 N TYR A 29 -3.661 -0.868 -2.228 1.00 0.00 N ATOM 250 CA TYR A 29 -2.910 -1.663 -3.201 1.00 0.00 C ATOM 251 C TYR A 29 -2.699 -3.079 -2.639 1.00 0.00 C ATOM 252 O TYR A 29 -2.762 -3.259 -1.416 1.00 0.00 O ATOM 253 CB TYR A 29 -1.553 -0.982 -3.487 1.00 0.00 C ATOM 254 CG TYR A 29 -1.606 0.441 -4.027 1.00 0.00 C ATOM 255 CD1 TYR A 29 -1.772 0.688 -5.406 1.00 0.00 C ATOM 256 CD2 TYR A 29 -1.459 1.529 -3.140 1.00 0.00 C ATOM 257 CE1 TYR A 29 -1.823 2.010 -5.889 1.00 0.00 C ATOM 258 CE2 TYR A 29 -1.513 2.853 -3.619 1.00 0.00 C ATOM 259 CZ TYR A 29 -1.701 3.097 -4.997 1.00 0.00 C ATOM 260 OH TYR A 29 -1.755 4.372 -5.475 1.00 0.00 O ATOM 0 H TYR A 29 -3.392 -1.085 -1.268 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.466 -1.733 -4.136 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.974 -0.975 -2.564 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.006 -1.598 -4.201 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.860 -0.140 -6.094 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.304 1.345 -2.087 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.956 2.193 -6.945 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.411 3.681 -2.933 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.656 5.004 -4.733 1.00 0.00 H new ATOM 270 N PRO A 30 -2.466 -4.108 -3.475 1.00 0.00 N ATOM 271 CA PRO A 30 -2.209 -5.457 -2.976 1.00 0.00 C ATOM 272 C PRO A 30 -0.970 -5.511 -2.081 1.00 0.00 C ATOM 273 O PRO A 30 0.017 -4.831 -2.331 1.00 0.00 O ATOM 274 CB PRO A 30 -2.009 -6.338 -4.209 1.00 0.00 C ATOM 275 CG PRO A 30 -2.605 -5.529 -5.362 1.00 0.00 C ATOM 276 CD PRO A 30 -2.374 -4.082 -4.928 1.00 0.00 C ATOM 0 HA PRO A 30 -3.043 -5.797 -2.362 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.953 -6.550 -4.378 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.513 -7.298 -4.096 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -2.110 -5.750 -6.307 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.665 -5.744 -5.499 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.399 -3.722 -5.256 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.121 -3.416 -5.359 1.00 0.00 H new ATOM 284 N GLN A 31 -0.965 -6.407 -1.103 1.00 0.00 N ATOM 285 CA GLN A 31 0.225 -6.773 -0.320 1.00 0.00 C ATOM 286 C GLN A 31 1.194 -7.681 -1.098 1.00 0.00 C ATOM 287 O GLN A 31 2.288 -7.993 -0.634 1.00 0.00 O ATOM 288 CB GLN A 31 -0.211 -7.457 0.987 1.00 0.00 C ATOM 289 CG GLN A 31 -0.980 -6.520 1.933 1.00 0.00 C ATOM 290 CD GLN A 31 -1.656 -7.244 3.100 1.00 0.00 C ATOM 291 OE1 GLN A 31 -2.789 -6.953 3.461 1.00 0.00 O ATOM 292 NE2 GLN A 31 -1.022 -8.209 3.733 1.00 0.00 N ATOM 0 H GLN A 31 -1.803 -6.915 -0.820 1.00 0.00 H new ATOM 0 HA GLN A 31 0.767 -5.853 -0.100 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.838 -8.316 0.748 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.671 -7.839 1.502 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.292 -5.774 2.330 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.738 -5.983 1.362 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -0.077 -8.469 3.450 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.476 -8.696 4.506 1.00 0.00 H new ATOM 301 N ASP A 32 0.835 -8.049 -2.327 1.00 0.00 N ATOM 302 CA ASP A 32 1.782 -8.467 -3.357 1.00 0.00 C ATOM 303 C ASP A 32 2.762 -7.346 -3.712 1.00 0.00 C ATOM 304 O ASP A 32 3.949 -7.564 -3.945 1.00 0.00 O ATOM 305 CB ASP A 32 0.977 -8.876 -4.592 1.00 0.00 C ATOM 306 CG ASP A 32 1.787 -9.760 -5.555 1.00 0.00 C ATOM 307 OD1 ASP A 32 2.162 -10.893 -5.167 1.00 0.00 O ATOM 308 OD2 ASP A 32 2.026 -9.335 -6.710 1.00 0.00 O ATOM 0 H ASP A 32 -0.136 -8.065 -2.639 1.00 0.00 H new ATOM 0 HA ASP A 32 2.376 -9.302 -2.986 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.082 -9.412 -4.277 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.644 -7.981 -5.118 1.00 0.00 H new ATOM 313 N TRP A 33 2.235 -6.125 -3.668 1.00 0.00 N ATOM 314 CA TRP A 33 2.920 -4.843 -3.760 1.00 0.00 C ATOM 315 C TRP A 33 3.280 -4.291 -2.382 1.00 0.00 C ATOM 316 O TRP A 33 3.144 -3.106 -2.097 1.00 0.00 O ATOM 317 CB TRP A 33 2.127 -3.830 -4.590 1.00 0.00 C ATOM 318 CG TRP A 33 1.598 -4.194 -5.952 1.00 0.00 C ATOM 319 CD1 TRP A 33 1.632 -5.407 -6.559 1.00 0.00 C ATOM 320 CD2 TRP A 33 0.890 -3.316 -6.881 1.00 0.00 C ATOM 321 NE1 TRP A 33 0.952 -5.350 -7.760 1.00 0.00 N ATOM 322 CE2 TRP A 33 0.449 -4.090 -7.995 1.00 0.00 C ATOM 323 CE3 TRP A 33 0.566 -1.940 -6.885 1.00 0.00 C ATOM 324 CZ2 TRP A 33 -0.323 -3.547 -9.032 1.00 0.00 C ATOM 325 CZ3 TRP A 33 -0.189 -1.380 -7.934 1.00 0.00 C ATOM 326 CH2 TRP A 33 -0.656 -2.182 -8.991 1.00 0.00 C ATOM 0 H TRP A 33 1.229 -5.999 -3.557 1.00 0.00 H new ATOM 0 HA TRP A 33 3.857 -5.021 -4.287 1.00 0.00 H new ATOM 0 HB2 TRP A 33 1.273 -3.521 -3.987 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.762 -2.953 -4.717 1.00 0.00 H new ATOM 0 HD1 TRP A 33 2.118 -6.286 -6.162 1.00 0.00 H new ATOM 0 HE1 TRP A 33 0.837 -6.142 -8.393 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.901 -1.311 -6.074 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -0.657 -4.168 -9.850 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.412 -0.323 -7.927 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.269 -1.750 -9.769 1.00 0.00 H new ATOM 337 N LEU A 34 3.766 -5.197 -1.544 1.00 0.00 N ATOM 338 CA LEU A 34 4.483 -4.975 -0.294 1.00 0.00 C ATOM 339 C LEU A 34 5.729 -5.885 -0.297 1.00 0.00 C ATOM 340 O LEU A 34 5.620 -7.106 -0.178 1.00 0.00 O ATOM 341 CB LEU A 34 3.510 -5.232 0.875 1.00 0.00 C ATOM 342 CG LEU A 34 4.048 -4.792 2.246 1.00 0.00 C ATOM 343 CD1 LEU A 34 4.022 -3.274 2.408 1.00 0.00 C ATOM 344 CD2 LEU A 34 3.185 -5.388 3.360 1.00 0.00 C ATOM 0 H LEU A 34 3.660 -6.193 -1.738 1.00 0.00 H new ATOM 0 HA LEU A 34 4.838 -3.951 -0.180 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.575 -4.707 0.678 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.277 -6.296 0.912 1.00 0.00 H new ATOM 0 HG LEU A 34 5.078 -5.144 2.310 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.410 -3.006 3.391 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.640 -2.815 1.636 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.997 -2.915 2.313 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.572 -5.072 4.329 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.158 -5.041 3.249 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.210 -6.476 3.297 1.00 0.00 H new ATOM 356 N CYS A 35 6.904 -5.287 -0.516 1.00 0.00 N ATOM 357 CA CYS A 35 8.166 -5.904 -0.906 1.00 0.00 C ATOM 358 C CYS A 35 8.014 -6.780 -2.161 1.00 0.00 C ATOM 359 O CYS A 35 8.150 -8.007 -2.136 1.00 0.00 O ATOM 360 CB CYS A 35 8.769 -6.559 0.313 1.00 0.00 C ATOM 361 SG CYS A 35 10.349 -7.407 0.157 1.00 0.00 S ATOM 0 H CYS A 35 7.000 -4.276 -0.416 1.00 0.00 H new ATOM 0 HA CYS A 35 8.890 -5.160 -1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.882 -5.790 1.077 1.00 0.00 H new ATOM 0 HB3 CYS A 35 8.044 -7.280 0.691 1.00 0.00 H new ATOM 366 N ASP A 36 7.718 -6.115 -3.280 1.00 0.00 N ATOM 367 CA ASP A 36 7.708 -6.738 -4.613 1.00 0.00 C ATOM 368 C ASP A 36 9.121 -6.784 -5.230 1.00 0.00 C ATOM 369 O ASP A 36 9.354 -7.469 -6.229 1.00 0.00 O ATOM 370 CB ASP A 36 6.739 -5.964 -5.522 1.00 0.00 C ATOM 371 CG ASP A 36 6.493 -6.660 -6.877 1.00 0.00 C ATOM 372 OD1 ASP A 36 6.181 -7.875 -6.902 1.00 0.00 O ATOM 373 OD2 ASP A 36 6.578 -5.979 -7.927 1.00 0.00 O ATOM 0 H ASP A 36 7.477 -5.124 -3.291 1.00 0.00 H new ATOM 0 HA ASP A 36 7.371 -7.770 -4.515 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.787 -5.840 -5.006 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.137 -4.965 -5.700 1.00 0.00 H new ATOM 378 N GLY A 37 10.072 -6.045 -4.644 1.00 0.00 N ATOM 379 CA GLY A 37 11.386 -5.757 -5.234 1.00 0.00 C ATOM 380 C GLY A 37 11.397 -4.540 -6.167 1.00 0.00 C ATOM 381 O GLY A 37 12.380 -4.269 -6.864 1.00 0.00 O ATOM 0 H GLY A 37 9.946 -5.621 -3.725 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.105 -5.593 -4.432 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.723 -6.632 -5.790 1.00 0.00 H new ATOM 385 N HIS A 38 10.262 -3.850 -6.203 1.00 0.00 N ATOM 386 CA HIS A 38 9.874 -2.716 -7.024 1.00 0.00 C ATOM 387 C HIS A 38 8.944 -1.805 -6.200 1.00 0.00 C ATOM 388 O HIS A 38 7.915 -2.308 -5.738 1.00 0.00 O ATOM 389 CB HIS A 38 9.161 -3.293 -8.252 1.00 0.00 C ATOM 390 CG HIS A 38 8.333 -2.283 -9.006 1.00 0.00 C ATOM 391 ND1 HIS A 38 8.784 -1.316 -9.889 1.00 0.00 N ATOM 392 CD2 HIS A 38 7.008 -2.060 -8.770 1.00 0.00 C ATOM 393 CE1 HIS A 38 7.736 -0.509 -10.164 1.00 0.00 C ATOM 394 NE2 HIS A 38 6.641 -0.957 -9.513 1.00 0.00 N ATOM 0 H HIS A 38 9.499 -4.109 -5.577 1.00 0.00 H new ATOM 0 HA HIS A 38 10.726 -2.115 -7.341 1.00 0.00 H new ATOM 0 HB2 HIS A 38 9.905 -3.716 -8.927 1.00 0.00 H new ATOM 0 HB3 HIS A 38 8.517 -4.113 -7.934 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.366 -2.639 -8.122 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.769 0.360 -10.805 1.00 0.00 H new ATOM 0 HE2 HIS A 38 5.707 -0.551 -9.562 1.00 0.00 H new ATOM 403 N PRO A 39 9.265 -0.515 -5.979 1.00 0.00 N ATOM 404 CA PRO A 39 8.395 0.379 -5.227 1.00 0.00 C ATOM 405 C PRO A 39 7.149 0.744 -6.022 1.00 0.00 C ATOM 406 O PRO A 39 7.192 0.853 -7.248 1.00 0.00 O ATOM 407 CB PRO A 39 9.178 1.652 -4.955 1.00 0.00 C ATOM 408 CG PRO A 39 10.477 1.534 -5.763 1.00 0.00 C ATOM 409 CD PRO A 39 10.359 0.236 -6.567 1.00 0.00 C ATOM 0 HA PRO A 39 8.081 -0.117 -4.309 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.609 2.531 -5.258 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.389 1.760 -3.891 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.605 2.392 -6.424 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.345 1.507 -5.104 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.164 0.447 -7.618 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.288 -0.333 -6.524 1.00 0.00 H new ATOM 417 N ASP A 40 6.071 1.067 -5.321 1.00 0.00 N ATOM 418 CA ASP A 40 4.844 1.558 -5.951 1.00 0.00 C ATOM 419 C ASP A 40 4.068 2.507 -5.025 1.00 0.00 C ATOM 420 O ASP A 40 2.975 2.951 -5.376 1.00 0.00 O ATOM 421 CB ASP A 40 3.982 0.369 -6.432 1.00 0.00 C ATOM 422 CG ASP A 40 3.477 0.595 -7.870 1.00 0.00 C ATOM 423 OD1 ASP A 40 2.404 1.216 -8.061 1.00 0.00 O ATOM 424 OD2 ASP A 40 4.166 0.158 -8.826 1.00 0.00 O ATOM 0 H ASP A 40 6.018 0.998 -4.305 1.00 0.00 H new ATOM 0 HA ASP A 40 5.117 2.148 -6.826 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.568 -0.549 -6.389 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.133 0.237 -5.762 1.00 0.00 H new ATOM 429 N CYS A 41 4.615 2.839 -3.841 1.00 0.00 N ATOM 430 CA CYS A 41 3.802 3.446 -2.768 1.00 0.00 C ATOM 431 C CYS A 41 3.422 4.931 -2.939 1.00 0.00 C ATOM 432 O CYS A 41 3.041 5.615 -1.990 1.00 0.00 O ATOM 433 CB CYS A 41 4.379 3.147 -1.385 1.00 0.00 C ATOM 434 SG CYS A 41 3.371 2.141 -0.242 1.00 0.00 S ATOM 0 H CYS A 41 5.598 2.701 -3.604 1.00 0.00 H new ATOM 0 HA CYS A 41 2.840 2.943 -2.863 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.335 2.641 -1.523 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.590 4.099 -0.897 1.00 0.00 H new ATOM 439 N ASP A 42 3.684 5.461 -4.126 1.00 0.00 N ATOM 440 CA ASP A 42 3.996 6.858 -4.484 1.00 0.00 C ATOM 441 C ASP A 42 5.113 7.538 -3.655 1.00 0.00 C ATOM 442 O ASP A 42 5.571 8.637 -3.963 1.00 0.00 O ATOM 443 CB ASP A 42 2.699 7.680 -4.579 1.00 0.00 C ATOM 444 CG ASP A 42 2.889 9.022 -5.308 1.00 0.00 C ATOM 445 OD1 ASP A 42 3.276 9.014 -6.503 1.00 0.00 O ATOM 446 OD2 ASP A 42 2.600 10.088 -4.711 1.00 0.00 O ATOM 0 H ASP A 42 3.686 4.869 -4.956 1.00 0.00 H new ATOM 0 HA ASP A 42 4.455 6.821 -5.472 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.942 7.094 -5.100 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.321 7.869 -3.574 1.00 0.00 H new ATOM 451 N ASP A 43 5.633 6.810 -2.671 1.00 0.00 N ATOM 452 CA ASP A 43 6.850 7.049 -1.901 1.00 0.00 C ATOM 453 C ASP A 43 7.807 5.850 -1.931 1.00 0.00 C ATOM 454 O ASP A 43 8.921 5.905 -1.414 1.00 0.00 O ATOM 455 CB ASP A 43 6.462 7.437 -0.475 1.00 0.00 C ATOM 456 CG ASP A 43 7.475 8.312 0.282 1.00 0.00 C ATOM 457 OD1 ASP A 43 8.361 8.952 -0.335 1.00 0.00 O ATOM 458 OD2 ASP A 43 7.313 8.419 1.520 1.00 0.00 O ATOM 0 H ASP A 43 5.168 5.956 -2.363 1.00 0.00 H new ATOM 0 HA ASP A 43 7.401 7.870 -2.360 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.509 7.965 -0.509 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.300 6.524 0.098 1.00 0.00 H new ATOM 463 N GLY A 44 7.361 4.748 -2.541 1.00 0.00 N ATOM 464 CA GLY A 44 8.089 3.472 -2.492 1.00 0.00 C ATOM 465 C GLY A 44 8.167 2.827 -1.116 1.00 0.00 C ATOM 466 O GLY A 44 8.947 1.902 -0.914 1.00 0.00 O ATOM 0 H GLY A 44 6.495 4.712 -3.078 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.611 2.772 -3.178 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.103 3.635 -2.858 1.00 0.00 H new ATOM 470 N ARG A 45 7.336 3.278 -0.176 1.00 0.00 N ATOM 471 CA ARG A 45 7.297 2.805 1.217 1.00 0.00 C ATOM 472 C ARG A 45 6.622 1.446 1.357 1.00 0.00 C ATOM 473 O ARG A 45 6.470 0.939 2.466 1.00 0.00 O ATOM 474 CB ARG A 45 6.752 3.885 2.177 1.00 0.00 C ATOM 475 CG ARG A 45 5.246 4.171 2.064 1.00 0.00 C ATOM 476 CD ARG A 45 4.727 5.090 3.176 1.00 0.00 C ATOM 477 NE ARG A 45 5.270 6.457 3.080 1.00 0.00 N ATOM 478 CZ ARG A 45 5.013 7.472 3.883 1.00 0.00 C ATOM 479 NH1 ARG A 45 4.197 7.374 4.895 1.00 0.00 N ATOM 480 NH2 ARG A 45 5.586 8.619 3.676 1.00 0.00 N ATOM 0 H ARG A 45 6.647 4.006 -0.365 1.00 0.00 H new ATOM 0 HA ARG A 45 8.327 2.632 1.529 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.971 3.580 3.200 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.295 4.813 1.998 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.040 4.628 1.096 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.699 3.229 2.094 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.639 5.131 3.130 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.989 4.666 4.145 1.00 0.00 H new ATOM 0 HE ARG A 45 5.914 6.638 2.310 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.730 6.488 5.090 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.025 8.183 5.492 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.232 8.733 2.895 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.390 9.406 4.294 1.00 0.00 H new ATOM 494 N ASP A 46 6.262 0.838 0.227 1.00 0.00 N ATOM 495 CA ASP A 46 5.880 -0.550 0.149 1.00 0.00 C ATOM 496 C ASP A 46 7.097 -1.460 0.191 1.00 0.00 C ATOM 497 O ASP A 46 7.033 -2.596 0.664 1.00 0.00 O ATOM 498 CB ASP A 46 5.113 -0.832 -1.139 1.00 0.00 C ATOM 499 CG ASP A 46 5.871 -0.479 -2.423 1.00 0.00 C ATOM 500 OD1 ASP A 46 6.338 0.680 -2.549 1.00 0.00 O ATOM 501 OD2 ASP A 46 5.970 -1.349 -3.314 1.00 0.00 O ATOM 0 H ASP A 46 6.231 1.317 -0.673 1.00 0.00 H new ATOM 0 HA ASP A 46 5.244 -0.753 1.011 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.851 -1.890 -1.166 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.178 -0.273 -1.119 1.00 0.00 H new ATOM 506 N GLU A 47 8.217 -0.949 -0.308 1.00 0.00 N ATOM 507 CA GLU A 47 9.471 -1.681 -0.293 1.00 0.00 C ATOM 508 C GLU A 47 10.157 -1.639 1.070 1.00 0.00 C ATOM 509 O GLU A 47 10.856 -2.575 1.467 1.00 0.00 O ATOM 510 CB GLU A 47 10.403 -1.069 -1.330 1.00 0.00 C ATOM 511 CG GLU A 47 9.926 -1.399 -2.735 1.00 0.00 C ATOM 512 CD GLU A 47 10.434 -2.780 -3.157 1.00 0.00 C ATOM 513 OE1 GLU A 47 11.621 -2.895 -3.546 1.00 0.00 O ATOM 514 OE2 GLU A 47 9.650 -3.756 -3.087 1.00 0.00 O ATOM 0 H GLU A 47 8.278 -0.023 -0.730 1.00 0.00 H new ATOM 0 HA GLU A 47 9.250 -2.724 -0.518 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.444 0.012 -1.198 1.00 0.00 H new ATOM 0 HB3 GLU A 47 11.415 -1.446 -1.185 1.00 0.00 H new ATOM 0 HG2 GLU A 47 8.837 -1.378 -2.771 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.283 -0.643 -3.435 1.00 0.00 H new ATOM 521 N TRP A 48 9.978 -0.515 1.761 1.00 0.00 N ATOM 522 CA TRP A 48 10.791 -0.093 2.892 1.00 0.00 C ATOM 523 C TRP A 48 10.698 -1.055 4.067 1.00 0.00 C ATOM 524 O TRP A 48 9.677 -1.199 4.745 1.00 0.00 O ATOM 525 CB TRP A 48 10.445 1.313 3.359 1.00 0.00 C ATOM 526 CG TRP A 48 10.640 2.459 2.421 1.00 0.00 C ATOM 527 CD1 TRP A 48 11.033 2.436 1.127 1.00 0.00 C ATOM 528 CD2 TRP A 48 10.348 3.846 2.723 1.00 0.00 C ATOM 529 NE1 TRP A 48 10.899 3.704 0.585 1.00 0.00 N ATOM 530 CE2 TRP A 48 10.496 4.623 1.540 1.00 0.00 C ATOM 531 CE3 TRP A 48 9.911 4.489 3.894 1.00 0.00 C ATOM 532 CZ2 TRP A 48 10.208 5.999 1.528 1.00 0.00 C ATOM 533 CZ3 TRP A 48 9.649 5.872 3.902 1.00 0.00 C ATOM 534 CH2 TRP A 48 9.799 6.624 2.721 1.00 0.00 C ATOM 0 H TRP A 48 9.236 0.148 1.538 1.00 0.00 H new ATOM 0 HA TRP A 48 11.818 -0.095 2.526 1.00 0.00 H new ATOM 0 HB2 TRP A 48 9.398 1.310 3.661 1.00 0.00 H new ATOM 0 HB3 TRP A 48 11.034 1.516 4.253 1.00 0.00 H new ATOM 0 HD1 TRP A 48 11.394 1.566 0.599 1.00 0.00 H new ATOM 0 HE1 TRP A 48 11.075 3.932 -0.394 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.775 3.915 4.799 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.299 6.569 0.615 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 9.333 6.356 4.814 1.00 0.00 H new ATOM 0 HH2 TRP A 48 9.599 7.685 2.731 1.00 0.00 H new ATOM 545 N GLY A 49 11.822 -1.719 4.278 1.00 0.00 N ATOM 546 CA GLY A 49 12.045 -2.699 5.335 1.00 0.00 C ATOM 547 C GLY A 49 11.377 -4.057 5.087 1.00 0.00 C ATOM 548 O GLY A 49 11.547 -4.961 5.906 1.00 0.00 O ATOM 0 H GLY A 49 12.645 -1.585 3.690 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.118 -2.851 5.453 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.675 -2.292 6.276 1.00 0.00 H new ATOM 552 N CYS A 50 10.641 -4.226 3.973 1.00 0.00 N ATOM 553 CA CYS A 50 9.932 -5.433 3.550 1.00 0.00 C ATOM 554 C CYS A 50 9.082 -6.141 4.641 1.00 0.00 C ATOM 555 O CYS A 50 8.792 -7.338 4.562 1.00 0.00 O ATOM 556 CB CYS A 50 11.014 -6.268 2.850 1.00 0.00 C ATOM 557 SG CYS A 50 10.645 -7.881 2.104 1.00 0.00 S ATOM 0 H CYS A 50 10.522 -3.466 3.303 1.00 0.00 H new ATOM 0 HA CYS A 50 9.112 -5.211 2.867 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.432 -5.644 2.060 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.807 -6.432 3.580 1.00 0.00 H new ATOM 562 N GLY A 51 8.641 -5.383 5.652 1.00 0.00 N ATOM 563 CA GLY A 51 7.844 -5.838 6.804 1.00 0.00 C ATOM 564 C GLY A 51 7.438 -4.702 7.746 1.00 0.00 C ATOM 565 O GLY A 51 6.233 -4.605 8.070 1.00 0.00 O ATOM 0 H GLY A 51 8.839 -4.383 5.693 1.00 0.00 H new ATOM 0 HA2 GLY A 51 6.946 -6.338 6.441 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.417 -6.578 7.364 1.00 0.00 H new