USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 270 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 1 ARG N :NH3+ 167:sc= -1.06 (180deg=-1.17) USER MOD Single : A 13 ASN : amide:sc= -3.11! C(o=-3.1!,f=-2.7!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.086) USER MOD Single : A 17 GLN : amide:sc= -0.0436 X(o=-0.044,f=0.41) USER MOD Single : A 21 ASN : amide:sc= -0.478 X(o=-0.48,f=-0.36) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 179:sc= 0 (180deg=-0.00167) USER MOD Single : A 40 THR OG1 : rot -53:sc= 0.783 USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.010 8.115 -5.143 1.00 72.32 N ATOM 2 CA ARG A 1 -6.522 6.828 -4.659 1.00 2.41 C ATOM 3 C ARG A 1 -5.002 6.835 -4.534 1.00 62.02 C ATOM 4 O ARG A 1 -4.440 6.207 -3.638 1.00 14.12 O ATOM 5 CB ARG A 1 -6.962 5.705 -5.600 1.00 11.34 C ATOM 6 CG ARG A 1 -6.759 6.028 -7.071 1.00 0.32 C ATOM 7 CD ARG A 1 -6.062 4.891 -7.800 1.00 74.52 C ATOM 8 NE ARG A 1 -7.015 3.985 -8.438 1.00 24.41 N ATOM 9 CZ ARG A 1 -7.694 4.290 -9.538 1.00 74.43 C ATOM 10 NH1 ARG A 1 -7.527 5.470 -10.118 1.00 44.24 N ATOM 11 NH2 ARG A 1 -8.543 3.412 -10.060 1.00 43.22 N ATOM 0 H1 ARG A 1 -8.006 8.023 -5.429 1.00 72.32 H new ATOM 0 H2 ARG A 1 -6.931 8.823 -4.386 1.00 72.32 H new ATOM 0 H3 ARG A 1 -6.442 8.417 -5.960 1.00 72.32 H new ATOM 0 HA ARG A 1 -6.950 6.654 -3.672 1.00 2.41 H new ATOM 0 HB2 ARG A 1 -6.407 4.799 -5.356 1.00 11.34 H new ATOM 0 HB3 ARG A 1 -8.016 5.489 -5.426 1.00 11.34 H new ATOM 0 HG2 ARG A 1 -7.724 6.224 -7.538 1.00 0.32 H new ATOM 0 HG3 ARG A 1 -6.168 6.939 -7.166 1.00 0.32 H new ATOM 0 HD2 ARG A 1 -5.391 5.301 -8.554 1.00 74.52 H new ATOM 0 HD3 ARG A 1 -5.446 4.332 -7.096 1.00 74.52 H new ATOM 0 HE ARG A 1 -7.167 3.069 -8.016 1.00 24.41 H new ATOM 0 HH11 ARG A 1 -6.876 6.146 -9.720 1.00 44.24 H new ATOM 0 HH12 ARG A 1 -8.050 5.702 -10.963 1.00 44.24 H new ATOM 0 HH21 ARG A 1 -8.674 2.503 -9.616 1.00 43.22 H new ATOM 0 HH22 ARG A 1 -9.064 3.647 -10.905 1.00 43.22 H new ATOM 22 N ARG A 2 -4.341 7.552 -5.438 1.00 51.32 N ATOM 23 CA ARG A 2 -2.887 7.640 -5.430 1.00 54.43 C ATOM 24 C ARG A 2 -2.430 9.096 -5.471 1.00 62.03 C ATOM 25 O ARG A 2 -1.396 9.415 -6.058 1.00 2.23 O ATOM 26 CB ARG A 2 -2.302 6.877 -6.620 1.00 22.13 C ATOM 27 CG ARG A 2 -1.137 5.973 -6.251 1.00 13.33 C ATOM 28 CD ARG A 2 -0.014 6.065 -7.273 1.00 54.22 C ATOM 29 NE ARG A 2 -0.437 5.604 -8.592 1.00 65.13 N ATOM 30 CZ ARG A 2 -0.664 4.330 -8.888 1.00 24.22 C ATOM 31 NH1 ARG A 2 -0.512 3.394 -7.962 1.00 43.21 N ATOM 32 NH2 ARG A 2 -1.047 3.990 -10.112 1.00 35.23 N ATOM 0 H ARG A 2 -4.791 8.080 -6.185 1.00 51.32 H new ATOM 0 HA ARG A 2 -2.526 7.190 -4.505 1.00 54.43 H new ATOM 0 HB2 ARG A 2 -3.088 6.275 -7.076 1.00 22.13 H new ATOM 0 HB3 ARG A 2 -1.971 7.593 -7.373 1.00 22.13 H new ATOM 0 HG2 ARG A 2 -0.758 6.249 -5.267 1.00 13.33 H new ATOM 0 HG3 ARG A 2 -1.483 4.942 -6.181 1.00 13.33 H new ATOM 0 HD2 ARG A 2 0.330 7.097 -7.342 1.00 54.22 H new ATOM 0 HD3 ARG A 2 0.834 5.469 -6.935 1.00 54.22 H new ATOM 0 HE ARG A 2 -0.565 6.299 -9.327 1.00 65.13 H new ATOM 0 HH11 ARG A 2 -0.220 3.652 -7.019 1.00 43.21 H new ATOM 0 HH12 ARG A 2 -0.687 2.416 -8.192 1.00 43.21 H new ATOM 0 HH21 ARG A 2 -1.167 4.708 -10.827 1.00 35.23 H new ATOM 0 HH22 ARG A 2 -1.221 3.011 -10.338 1.00 35.23 H new ATOM 43 N ARG A 3 -3.207 9.972 -4.844 1.00 41.22 N ATOM 44 CA ARG A 3 -2.883 11.394 -4.811 1.00 23.02 C ATOM 45 C ARG A 3 -3.694 12.109 -3.735 1.00 25.11 C ATOM 46 O ARG A 3 -4.058 13.276 -3.891 1.00 70.20 O ATOM 47 CB ARG A 3 -3.151 12.031 -6.174 1.00 63.34 C ATOM 48 CG ARG A 3 -4.568 11.816 -6.681 1.00 62.30 C ATOM 49 CD ARG A 3 -4.576 11.278 -8.103 1.00 45.32 C ATOM 50 NE ARG A 3 -4.473 12.349 -9.093 1.00 74.43 N ATOM 51 CZ ARG A 3 -5.451 13.209 -9.350 1.00 14.35 C ATOM 52 NH1 ARG A 3 -6.600 13.126 -8.692 1.00 3.41 N ATOM 53 NH2 ARG A 3 -5.282 14.154 -10.265 1.00 12.24 N ATOM 0 H ARG A 3 -4.065 9.723 -4.352 1.00 41.22 H new ATOM 0 HA ARG A 3 -1.824 11.496 -4.573 1.00 23.02 H new ATOM 0 HB2 ARG A 3 -2.956 13.102 -6.109 1.00 63.34 H new ATOM 0 HB3 ARG A 3 -2.449 11.622 -6.901 1.00 63.34 H new ATOM 0 HG2 ARG A 3 -5.089 11.119 -6.024 1.00 62.30 H new ATOM 0 HG3 ARG A 3 -5.115 12.758 -6.644 1.00 62.30 H new ATOM 0 HD2 ARG A 3 -3.746 10.583 -8.233 1.00 45.32 H new ATOM 0 HD3 ARG A 3 -5.493 10.714 -8.272 1.00 45.32 H new ATOM 0 HE ARG A 3 -3.601 12.440 -9.615 1.00 74.43 H new ATOM 0 HH11 ARG A 3 -6.733 12.401 -7.987 1.00 3.41 H new ATOM 0 HH12 ARG A 3 -7.350 13.788 -8.891 1.00 3.41 H new ATOM 0 HH21 ARG A 3 -4.400 14.221 -10.772 1.00 12.24 H new ATOM 0 HH22 ARG A 3 -6.034 14.814 -10.461 1.00 12.24 H new ATOM 64 N ARG A 4 -3.973 11.405 -2.643 1.00 11.22 N ATOM 65 CA ARG A 4 -4.741 11.973 -1.541 1.00 52.43 C ATOM 66 C ARG A 4 -3.816 12.532 -0.465 1.00 20.22 C ATOM 67 O ARG A 4 -3.411 11.817 0.452 1.00 15.44 O ATOM 68 CB ARG A 4 -5.666 10.915 -0.937 1.00 73.12 C ATOM 69 CG ARG A 4 -6.601 10.274 -1.948 1.00 54.24 C ATOM 70 CD ARG A 4 -7.249 9.015 -1.390 1.00 61.54 C ATOM 71 NE ARG A 4 -8.436 9.317 -0.597 1.00 23.52 N ATOM 72 CZ ARG A 4 -9.196 8.387 -0.030 1.00 10.45 C ATOM 73 NH1 ARG A 4 -8.893 7.104 -0.167 1.00 33.52 N ATOM 74 NH2 ARG A 4 -10.261 8.740 0.679 1.00 54.45 N ATOM 0 H ARG A 4 -3.678 10.439 -2.497 1.00 11.22 H new ATOM 0 HA ARG A 4 -5.345 12.790 -1.935 1.00 52.43 H new ATOM 0 HB2 ARG A 4 -5.060 10.138 -0.472 1.00 73.12 H new ATOM 0 HB3 ARG A 4 -6.259 11.373 -0.146 1.00 73.12 H new ATOM 0 HG2 ARG A 4 -7.375 10.987 -2.232 1.00 54.24 H new ATOM 0 HG3 ARG A 4 -6.046 10.028 -2.853 1.00 54.24 H new ATOM 0 HD2 ARG A 4 -7.521 8.352 -2.212 1.00 61.54 H new ATOM 0 HD3 ARG A 4 -6.528 8.479 -0.773 1.00 61.54 H new ATOM 0 HE ARG A 4 -8.696 10.295 -0.471 1.00 23.52 H new ATOM 0 HH11 ARG A 4 -8.074 6.828 -0.709 1.00 33.52 H new ATOM 0 HH12 ARG A 4 -9.479 6.392 0.270 1.00 33.52 H new ATOM 0 HH21 ARG A 4 -10.497 9.726 0.789 1.00 54.45 H new ATOM 0 HH22 ARG A 4 -10.844 8.025 1.114 1.00 54.45 H new ATOM 85 N ARG A 5 -3.485 13.814 -0.582 1.00 54.41 N ATOM 86 CA ARG A 5 -2.607 14.467 0.380 1.00 41.54 C ATOM 87 C ARG A 5 -1.316 13.677 0.562 1.00 32.44 C ATOM 88 O ARG A 5 -0.790 13.573 1.671 1.00 45.24 O ATOM 89 CB ARG A 5 -3.317 14.623 1.727 1.00 43.02 C ATOM 90 CG ARG A 5 -4.625 15.393 1.639 1.00 22.24 C ATOM 91 CD ARG A 5 -4.617 16.611 2.551 1.00 62.51 C ATOM 92 NE ARG A 5 -5.921 16.849 3.159 1.00 12.51 N ATOM 93 CZ ARG A 5 -6.983 17.271 2.480 1.00 72.13 C ATOM 94 NH1 ARG A 5 -6.892 17.498 1.176 1.00 5.25 N ATOM 95 NH2 ARG A 5 -8.137 17.464 3.104 1.00 3.13 N ATOM 0 H ARG A 5 -3.812 14.421 -1.334 1.00 54.41 H new ATOM 0 HA ARG A 5 -2.356 15.454 -0.007 1.00 41.54 H new ATOM 0 HB2 ARG A 5 -3.514 13.634 2.141 1.00 43.02 H new ATOM 0 HB3 ARG A 5 -2.651 15.133 2.423 1.00 43.02 H new ATOM 0 HG2 ARG A 5 -4.794 15.709 0.610 1.00 22.24 H new ATOM 0 HG3 ARG A 5 -5.453 14.738 1.911 1.00 22.24 H new ATOM 0 HD2 ARG A 5 -3.872 16.472 3.334 1.00 62.51 H new ATOM 0 HD3 ARG A 5 -4.318 17.490 1.979 1.00 62.51 H new ATOM 0 HE ARG A 5 -6.024 16.683 4.160 1.00 12.51 H new ATOM 0 HH11 ARG A 5 -6.006 17.349 0.693 1.00 5.25 H new ATOM 0 HH12 ARG A 5 -7.708 17.822 0.657 1.00 5.25 H new ATOM 0 HH21 ARG A 5 -8.210 17.289 4.106 1.00 3.13 H new ATOM 0 HH22 ARG A 5 -8.951 17.788 2.582 1.00 3.13 H new ATOM 106 N ARG A 6 -0.810 13.118 -0.532 1.00 62.33 N ATOM 107 CA ARG A 6 0.419 12.334 -0.493 1.00 13.25 C ATOM 108 C ARG A 6 0.288 11.166 0.481 1.00 51.52 C ATOM 109 O ARG A 6 0.870 11.162 1.565 1.00 42.33 O ATOM 110 CB ARG A 6 1.600 13.218 -0.089 1.00 13.01 C ATOM 111 CG ARG A 6 2.264 13.921 -1.261 1.00 53.44 C ATOM 112 CD ARG A 6 2.724 15.320 -0.885 1.00 21.31 C ATOM 113 NE ARG A 6 3.678 15.861 -1.848 1.00 61.30 N ATOM 114 CZ ARG A 6 4.957 15.505 -1.894 1.00 63.23 C ATOM 115 NH1 ARG A 6 5.432 14.613 -1.036 1.00 24.42 N ATOM 116 NH2 ARG A 6 5.764 16.042 -2.800 1.00 71.24 N ATOM 0 H ARG A 6 -1.232 13.193 -1.457 1.00 62.33 H new ATOM 0 HA ARG A 6 0.597 11.934 -1.491 1.00 13.25 H new ATOM 0 HB2 ARG A 6 1.255 13.966 0.624 1.00 13.01 H new ATOM 0 HB3 ARG A 6 2.342 12.606 0.424 1.00 13.01 H new ATOM 0 HG2 ARG A 6 3.118 13.335 -1.601 1.00 53.44 H new ATOM 0 HG3 ARG A 6 1.565 13.979 -2.095 1.00 53.44 H new ATOM 0 HD2 ARG A 6 1.859 15.981 -0.821 1.00 21.31 H new ATOM 0 HD3 ARG A 6 3.181 15.297 0.104 1.00 21.31 H new ATOM 0 HE ARG A 6 3.345 16.550 -2.522 1.00 61.30 H new ATOM 0 HH11 ARG A 6 4.815 14.198 -0.338 1.00 24.42 H new ATOM 0 HH12 ARG A 6 6.415 14.342 -1.074 1.00 24.42 H new ATOM 0 HH21 ARG A 6 5.402 16.729 -3.462 1.00 71.24 H new ATOM 0 HH22 ARG A 6 6.746 15.768 -2.835 1.00 71.24 H new ATOM 127 N PRO A 7 -0.496 10.152 0.085 1.00 41.31 N ATOM 128 CA PRO A 7 -0.722 8.959 0.908 1.00 10.31 C ATOM 129 C PRO A 7 0.522 8.086 1.016 1.00 22.44 C ATOM 130 O PRO A 7 1.518 8.291 0.321 1.00 23.12 O ATOM 131 CB PRO A 7 -1.833 8.218 0.161 1.00 71.00 C ATOM 132 CG PRO A 7 -1.702 8.666 -1.253 1.00 50.14 C ATOM 133 CD PRO A 7 -1.222 10.091 -1.195 1.00 74.20 C ATOM 0 HA PRO A 7 -0.979 9.215 1.936 1.00 10.31 H new ATOM 0 HB2 PRO A 7 -1.715 7.138 0.247 1.00 71.00 H new ATOM 0 HB3 PRO A 7 -2.815 8.465 0.565 1.00 71.00 H new ATOM 0 HG2 PRO A 7 -0.996 8.039 -1.797 1.00 50.14 H new ATOM 0 HG3 PRO A 7 -2.657 8.597 -1.774 1.00 50.14 H new ATOM 0 HD2 PRO A 7 -0.573 10.332 -2.037 1.00 74.20 H new ATOM 0 HD3 PRO A 7 -2.052 10.797 -1.221 1.00 74.20 H new ATOM 138 N PRO A 8 0.468 7.084 1.909 1.00 43.15 N ATOM 139 CA PRO A 8 1.583 6.158 2.127 1.00 55.33 C ATOM 140 C PRO A 8 1.799 5.222 0.943 1.00 21.35 C ATOM 141 O PRO A 8 2.923 5.062 0.462 1.00 53.11 O ATOM 142 CB PRO A 8 1.147 5.365 3.363 1.00 63.44 C ATOM 143 CG PRO A 8 -0.340 5.439 3.354 1.00 23.30 C ATOM 144 CD PRO A 8 -0.686 6.780 2.770 1.00 30.14 C ATOM 0 HA PRO A 8 2.531 6.682 2.251 1.00 55.33 H new ATOM 0 HB2 PRO A 8 1.492 4.332 3.313 1.00 63.44 H new ATOM 0 HB3 PRO A 8 1.559 5.795 4.276 1.00 63.44 H new ATOM 0 HG2 PRO A 8 -0.767 4.632 2.758 1.00 23.30 H new ATOM 0 HG3 PRO A 8 -0.742 5.337 4.362 1.00 23.30 H new ATOM 0 HD2 PRO A 8 -1.614 6.743 2.200 1.00 30.14 H new ATOM 0 HD3 PRO A 8 -0.819 7.534 3.546 1.00 30.14 H new ATOM 149 N CYS A 9 0.719 4.607 0.475 1.00 32.43 N ATOM 150 CA CYS A 9 0.791 3.686 -0.653 1.00 53.21 C ATOM 151 C CYS A 9 1.421 4.362 -1.866 1.00 71.31 C ATOM 152 O CYS A 9 1.986 3.698 -2.735 1.00 4.33 O ATOM 153 CB CYS A 9 -0.606 3.172 -1.008 1.00 20.02 C ATOM 154 SG CYS A 9 -0.616 1.531 -1.798 1.00 52.01 S ATOM 0 H CYS A 9 -0.218 4.730 0.860 1.00 32.43 H new ATOM 0 HA CYS A 9 1.418 2.843 -0.363 1.00 53.21 H new ATOM 0 HB2 CYS A 9 -1.208 3.130 -0.100 1.00 20.02 H new ATOM 0 HB3 CYS A 9 -1.086 3.888 -1.675 1.00 20.02 H new ATOM 158 N GLU A 10 1.318 5.685 -1.919 1.00 4.01 N ATOM 159 CA GLU A 10 1.878 6.451 -3.027 1.00 4.14 C ATOM 160 C GLU A 10 3.379 6.654 -2.846 1.00 34.24 C ATOM 161 O GLU A 10 4.175 6.286 -3.711 1.00 14.20 O ATOM 162 CB GLU A 10 1.179 7.808 -3.142 1.00 71.24 C ATOM 163 CG GLU A 10 1.766 8.705 -4.221 1.00 50.33 C ATOM 164 CD GLU A 10 2.523 9.887 -3.648 1.00 74.31 C ATOM 165 OE1 GLU A 10 3.732 9.737 -3.368 1.00 13.20 O ATOM 166 OE2 GLU A 10 1.909 10.961 -3.481 1.00 35.34 O ATOM 0 H GLU A 10 0.852 6.250 -1.208 1.00 4.01 H new ATOM 0 HA GLU A 10 1.714 5.886 -3.945 1.00 4.14 H new ATOM 0 HB2 GLU A 10 0.122 7.646 -3.351 1.00 71.24 H new ATOM 0 HB3 GLU A 10 1.239 8.321 -2.182 1.00 71.24 H new ATOM 0 HG2 GLU A 10 2.436 8.119 -4.850 1.00 50.33 H new ATOM 0 HG3 GLU A 10 0.963 9.069 -4.862 1.00 50.33 H new ATOM 171 N ASP A 11 3.759 7.240 -1.716 1.00 72.22 N ATOM 172 CA ASP A 11 5.166 7.490 -1.420 1.00 13.43 C ATOM 173 C ASP A 11 5.994 6.224 -1.607 1.00 14.33 C ATOM 174 O ASP A 11 6.992 6.223 -2.327 1.00 63.34 O ATOM 175 CB ASP A 11 5.322 8.011 0.010 1.00 62.15 C ATOM 176 CG ASP A 11 5.764 9.460 0.051 1.00 5.11 C ATOM 177 OD1 ASP A 11 4.991 10.332 -0.398 1.00 75.30 O ATOM 178 OD2 ASP A 11 6.886 9.724 0.535 1.00 64.42 O ATOM 0 H ASP A 11 3.113 7.551 -0.990 1.00 72.22 H new ATOM 0 HA ASP A 11 5.530 8.246 -2.116 1.00 13.43 H new ATOM 0 HB2 ASP A 11 4.373 7.908 0.537 1.00 62.15 H new ATOM 0 HB3 ASP A 11 6.050 7.397 0.540 1.00 62.15 H new ATOM 182 N VAL A 12 5.574 5.146 -0.952 1.00 75.22 N ATOM 183 CA VAL A 12 6.277 3.872 -1.045 1.00 35.34 C ATOM 184 C VAL A 12 5.963 3.165 -2.360 1.00 40.33 C ATOM 185 O VAL A 12 6.671 2.245 -2.767 1.00 61.21 O ATOM 186 CB VAL A 12 5.911 2.941 0.125 1.00 10.33 C ATOM 187 CG1 VAL A 12 6.111 3.651 1.456 1.00 62.13 C ATOM 188 CG2 VAL A 12 4.478 2.448 -0.015 1.00 23.32 C ATOM 0 H VAL A 12 4.750 5.130 -0.351 1.00 75.22 H new ATOM 0 HA VAL A 12 7.343 4.096 -1.001 1.00 35.34 H new ATOM 0 HB VAL A 12 6.574 2.076 0.099 1.00 10.33 H new ATOM 0 HG11 VAL A 12 5.847 2.977 2.271 1.00 62.13 H new ATOM 0 HG12 VAL A 12 7.154 3.950 1.556 1.00 62.13 H new ATOM 0 HG13 VAL A 12 5.475 4.535 1.496 1.00 62.13 H new ATOM 0 HG21 VAL A 12 4.236 1.791 0.820 1.00 23.32 H new ATOM 0 HG22 VAL A 12 3.798 3.300 -0.015 1.00 23.32 H new ATOM 0 HG23 VAL A 12 4.372 1.899 -0.951 1.00 23.32 H new ATOM 198 N ASN A 13 4.896 3.603 -3.020 1.00 51.13 N ATOM 199 CA ASN A 13 4.486 3.012 -4.289 1.00 63.33 C ATOM 200 C ASN A 13 4.649 1.496 -4.260 1.00 12.31 C ATOM 201 O ASN A 13 5.467 0.934 -4.986 1.00 24.41 O ATOM 202 CB ASN A 13 5.307 3.602 -5.438 1.00 20.01 C ATOM 203 CG ASN A 13 6.801 3.503 -5.192 1.00 10.04 C ATOM 204 OD1 ASN A 13 7.438 2.518 -5.563 1.00 72.21 O ATOM 205 ND2 ASN A 13 7.365 4.527 -4.562 1.00 74.53 N ATOM 0 H ASN A 13 4.300 4.365 -2.697 1.00 51.13 H new ATOM 0 HA ASN A 13 3.433 3.244 -4.447 1.00 63.33 H new ATOM 0 HB2 ASN A 13 5.059 3.082 -6.363 1.00 20.01 H new ATOM 0 HB3 ASN A 13 5.033 4.648 -5.577 1.00 20.01 H new ATOM 0 HD21 ASN A 13 8.366 4.517 -4.367 1.00 74.53 H new ATOM 0 HD22 ASN A 13 6.797 5.323 -4.273 1.00 74.53 H new ATOM 211 N GLY A 14 3.859 0.838 -3.416 1.00 31.23 N ATOM 212 CA GLY A 14 3.929 -0.607 -3.308 1.00 33.20 C ATOM 213 C GLY A 14 2.931 -1.306 -4.210 1.00 73.03 C ATOM 214 O GLY A 14 2.303 -0.671 -5.057 1.00 75.43 O ATOM 0 H GLY A 14 3.172 1.281 -2.805 1.00 31.23 H new ATOM 0 HA2 GLY A 14 4.936 -0.939 -3.560 1.00 33.20 H new ATOM 0 HA3 GLY A 14 3.747 -0.900 -2.274 1.00 33.20 H new ATOM 218 N GLN A 15 2.786 -2.615 -4.029 1.00 44.12 N ATOM 219 CA GLN A 15 1.858 -3.399 -4.835 1.00 50.13 C ATOM 220 C GLN A 15 0.638 -3.809 -4.019 1.00 4.13 C ATOM 221 O GLN A 15 0.765 -4.420 -2.958 1.00 15.52 O ATOM 222 CB GLN A 15 2.557 -4.642 -5.390 1.00 2.43 C ATOM 223 CG GLN A 15 3.960 -4.372 -5.907 1.00 43.33 C ATOM 224 CD GLN A 15 4.603 -5.600 -6.522 1.00 10.41 C ATOM 225 OE1 GLN A 15 4.561 -6.688 -5.948 1.00 73.11 O ATOM 226 NE2 GLN A 15 5.200 -5.432 -7.695 1.00 75.30 N ATOM 0 H GLN A 15 3.299 -3.154 -3.332 1.00 44.12 H new ATOM 0 HA GLN A 15 1.523 -2.777 -5.665 1.00 50.13 H new ATOM 0 HB2 GLN A 15 2.607 -5.400 -4.608 1.00 2.43 H new ATOM 0 HB3 GLN A 15 1.955 -5.057 -6.198 1.00 2.43 H new ATOM 0 HG2 GLN A 15 3.922 -3.576 -6.651 1.00 43.33 H new ATOM 0 HG3 GLN A 15 4.582 -4.013 -5.087 1.00 43.33 H new ATOM 0 HE21 GLN A 15 5.211 -4.512 -8.135 1.00 75.30 H new ATOM 0 HE22 GLN A 15 5.648 -6.223 -8.157 1.00 75.30 H new ATOM 233 N CYS A 16 -0.544 -3.466 -4.518 1.00 44.52 N ATOM 234 CA CYS A 16 -1.789 -3.797 -3.834 1.00 41.52 C ATOM 235 C CYS A 16 -2.087 -5.289 -3.939 1.00 11.03 C ATOM 236 O CYS A 16 -2.709 -5.743 -4.898 1.00 5.50 O ATOM 237 CB CYS A 16 -2.949 -2.992 -4.425 1.00 63.20 C ATOM 238 SG CYS A 16 -2.744 -1.186 -4.294 1.00 71.14 S ATOM 0 H CYS A 16 -0.667 -2.959 -5.394 1.00 44.52 H new ATOM 0 HA CYS A 16 -1.675 -3.540 -2.781 1.00 41.52 H new ATOM 0 HB2 CYS A 16 -3.064 -3.259 -5.476 1.00 63.20 H new ATOM 0 HB3 CYS A 16 -3.871 -3.280 -3.920 1.00 63.20 H new ATOM 242 N GLN A 17 -1.637 -6.048 -2.943 1.00 41.01 N ATOM 243 CA GLN A 17 -1.856 -7.489 -2.923 1.00 52.02 C ATOM 244 C GLN A 17 -2.781 -7.884 -1.778 1.00 44.52 C ATOM 245 O GLN A 17 -2.910 -7.175 -0.779 1.00 51.00 O ATOM 246 CB GLN A 17 -0.522 -8.226 -2.793 1.00 64.11 C ATOM 247 CG GLN A 17 0.616 -7.562 -3.553 1.00 61.40 C ATOM 248 CD GLN A 17 1.669 -8.554 -4.009 1.00 41.13 C ATOM 249 OE1 GLN A 17 2.208 -9.319 -3.209 1.00 1.51 O ATOM 250 NE2 GLN A 17 1.968 -8.548 -5.304 1.00 1.34 N ATOM 0 H GLN A 17 -1.119 -5.688 -2.141 1.00 41.01 H new ATOM 0 HA GLN A 17 -2.331 -7.772 -3.863 1.00 52.02 H new ATOM 0 HB2 GLN A 17 -0.254 -8.292 -1.739 1.00 64.11 H new ATOM 0 HB3 GLN A 17 -0.643 -9.247 -3.156 1.00 64.11 H new ATOM 0 HG2 GLN A 17 0.213 -7.041 -4.421 1.00 61.40 H new ATOM 0 HG3 GLN A 17 1.082 -6.809 -2.917 1.00 61.40 H new ATOM 0 HE21 GLN A 17 1.497 -7.897 -5.933 1.00 1.34 H new ATOM 0 HE22 GLN A 17 2.668 -9.194 -5.669 1.00 1.34 H new ATOM 257 N PRO A 18 -3.443 -9.041 -1.923 1.00 42.44 N ATOM 258 CA PRO A 18 -4.370 -9.556 -0.910 1.00 10.32 C ATOM 259 C PRO A 18 -3.651 -10.013 0.355 1.00 60.45 C ATOM 260 O PRO A 18 -2.440 -9.833 0.490 1.00 40.15 O ATOM 261 CB PRO A 18 -5.034 -10.745 -1.609 1.00 25.34 C ATOM 262 CG PRO A 18 -4.044 -11.184 -2.632 1.00 72.33 C ATOM 263 CD PRO A 18 -3.340 -9.935 -3.087 1.00 75.41 C ATOM 0 HA PRO A 18 -5.074 -8.794 -0.576 1.00 10.32 H new ATOM 0 HB2 PRO A 18 -5.256 -11.546 -0.903 1.00 25.34 H new ATOM 0 HB3 PRO A 18 -5.978 -10.456 -2.070 1.00 25.34 H new ATOM 0 HG2 PRO A 18 -3.338 -11.899 -2.210 1.00 72.33 H new ATOM 0 HG3 PRO A 18 -4.539 -11.680 -3.467 1.00 72.33 H new ATOM 0 HD2 PRO A 18 -2.301 -10.133 -3.351 1.00 75.41 H new ATOM 0 HD3 PRO A 18 -3.816 -9.504 -3.968 1.00 75.41 H new ATOM 268 N ARG A 19 -4.403 -10.606 1.275 1.00 22.52 N ATOM 269 CA ARG A 19 -3.836 -11.089 2.529 1.00 30.42 C ATOM 270 C ARG A 19 -3.465 -12.566 2.425 1.00 51.23 C ATOM 271 O ARG A 19 -3.999 -13.403 3.152 1.00 51.32 O ATOM 272 CB ARG A 19 -4.826 -10.880 3.676 1.00 64.03 C ATOM 273 CG ARG A 19 -5.471 -9.504 3.679 1.00 63.33 C ATOM 274 CD ARG A 19 -6.960 -9.585 3.385 1.00 3.05 C ATOM 275 NE ARG A 19 -7.664 -8.368 3.779 1.00 24.14 N ATOM 276 CZ ARG A 19 -8.987 -8.250 3.775 1.00 61.11 C ATOM 277 NH1 ARG A 19 -9.746 -9.269 3.399 1.00 1.32 N ATOM 278 NH2 ARG A 19 -9.553 -7.108 4.147 1.00 50.51 N ATOM 0 H ARG A 19 -5.406 -10.764 1.177 1.00 22.52 H new ATOM 0 HA ARG A 19 -2.930 -10.518 2.732 1.00 30.42 H new ATOM 0 HB2 ARG A 19 -5.607 -11.638 3.614 1.00 64.03 H new ATOM 0 HB3 ARG A 19 -4.309 -11.032 4.623 1.00 64.03 H new ATOM 0 HG2 ARG A 19 -5.316 -9.031 4.649 1.00 63.33 H new ATOM 0 HG3 ARG A 19 -4.986 -8.872 2.935 1.00 63.33 H new ATOM 0 HD2 ARG A 19 -7.110 -9.761 2.320 1.00 3.05 H new ATOM 0 HD3 ARG A 19 -7.388 -10.438 3.913 1.00 3.05 H new ATOM 0 HE ARG A 19 -7.109 -7.564 4.074 1.00 24.14 H new ATOM 0 HH11 ARG A 19 -9.315 -10.147 3.111 1.00 1.32 H new ATOM 0 HH12 ARG A 19 -10.762 -9.175 3.397 1.00 1.32 H new ATOM 0 HH21 ARG A 19 -8.972 -6.321 4.436 1.00 50.51 H new ATOM 0 HH22 ARG A 19 -10.569 -7.018 4.144 1.00 50.51 H new ATOM 289 N GLY A 20 -2.548 -12.879 1.514 1.00 34.22 N ATOM 290 CA GLY A 20 -2.124 -14.255 1.331 1.00 60.21 C ATOM 291 C GLY A 20 -0.819 -14.361 0.568 1.00 35.33 C ATOM 292 O GLY A 20 -0.569 -15.357 -0.110 1.00 52.21 O ATOM 0 H GLY A 20 -2.092 -12.205 0.900 1.00 34.22 H new ATOM 0 HA2 GLY A 20 -2.012 -14.730 2.305 1.00 60.21 H new ATOM 0 HA3 GLY A 20 -2.900 -14.803 0.797 1.00 60.21 H new ATOM 296 N ASN A 21 0.015 -13.332 0.677 1.00 34.13 N ATOM 297 CA ASN A 21 1.301 -13.315 -0.012 1.00 2.12 C ATOM 298 C ASN A 21 2.451 -13.193 0.985 1.00 54.44 C ATOM 299 O ASN A 21 2.343 -12.528 2.016 1.00 53.24 O ATOM 300 CB ASN A 21 1.352 -12.156 -1.009 1.00 21.51 C ATOM 301 CG ASN A 21 0.318 -11.088 -0.709 1.00 64.31 C ATOM 302 OD1 ASN A 21 0.510 -10.256 0.178 1.00 15.25 O ATOM 303 ND2 ASN A 21 -0.784 -11.106 -1.449 1.00 61.22 N ATOM 0 H ASN A 21 -0.176 -12.500 1.235 1.00 34.13 H new ATOM 0 HA ASN A 21 1.409 -14.256 -0.551 1.00 2.12 H new ATOM 0 HB2 ASN A 21 2.346 -11.710 -0.992 1.00 21.51 H new ATOM 0 HB3 ASN A 21 1.192 -12.540 -2.016 1.00 21.51 H new ATOM 0 HD21 ASN A 21 -1.514 -10.411 -1.293 1.00 61.22 H new ATOM 0 HD22 ASN A 21 -0.900 -11.815 -2.173 1.00 61.22 H new ATOM 309 N PRO A 22 3.576 -13.851 0.672 1.00 30.31 N ATOM 310 CA PRO A 22 4.768 -13.832 1.526 1.00 4.42 C ATOM 311 C PRO A 22 5.450 -12.468 1.537 1.00 24.13 C ATOM 312 O PRO A 22 6.339 -12.215 2.352 1.00 53.14 O ATOM 313 CB PRO A 22 5.679 -14.881 0.887 1.00 31.31 C ATOM 314 CG PRO A 22 5.253 -14.935 -0.539 1.00 20.01 C ATOM 315 CD PRO A 22 3.775 -14.663 -0.540 1.00 12.43 C ATOM 0 HA PRO A 22 4.526 -14.037 2.569 1.00 4.42 H new ATOM 0 HB2 PRO A 22 6.729 -14.601 0.976 1.00 31.31 H new ATOM 0 HB3 PRO A 22 5.566 -15.851 1.371 1.00 31.31 H new ATOM 0 HG2 PRO A 22 5.787 -14.194 -1.134 1.00 20.01 H new ATOM 0 HG3 PRO A 22 5.471 -15.910 -0.975 1.00 20.01 H new ATOM 0 HD2 PRO A 22 3.466 -14.127 -1.438 1.00 12.43 H new ATOM 0 HD3 PRO A 22 3.197 -15.586 -0.504 1.00 12.43 H new ATOM 320 N CYS A 23 5.029 -11.593 0.630 1.00 24.42 N ATOM 321 CA CYS A 23 5.600 -10.255 0.536 1.00 22.05 C ATOM 322 C CYS A 23 5.408 -9.489 1.842 1.00 62.04 C ATOM 323 O CYS A 23 4.990 -10.055 2.851 1.00 13.03 O ATOM 324 CB CYS A 23 4.959 -9.485 -0.619 1.00 43.32 C ATOM 325 SG CYS A 23 3.261 -8.916 -0.283 1.00 74.02 S ATOM 0 H CYS A 23 4.294 -11.787 -0.050 1.00 24.42 H new ATOM 0 HA CYS A 23 6.669 -10.355 0.348 1.00 22.05 H new ATOM 0 HB2 CYS A 23 5.580 -8.621 -0.854 1.00 43.32 H new ATOM 0 HB3 CYS A 23 4.949 -10.121 -1.504 1.00 43.32 H new ATOM 329 N LEU A 24 5.717 -8.197 1.813 1.00 63.00 N ATOM 330 CA LEU A 24 5.578 -7.351 2.993 1.00 31.11 C ATOM 331 C LEU A 24 4.306 -6.512 2.916 1.00 74.52 C ATOM 332 O LEU A 24 3.645 -6.463 1.878 1.00 31.43 O ATOM 333 CB LEU A 24 6.797 -6.438 3.137 1.00 12.53 C ATOM 334 CG LEU A 24 7.152 -6.011 4.562 1.00 73.20 C ATOM 335 CD1 LEU A 24 8.465 -6.645 4.995 1.00 65.22 C ATOM 336 CD2 LEU A 24 7.231 -4.495 4.661 1.00 20.24 C ATOM 0 H LEU A 24 6.065 -7.713 0.986 1.00 63.00 H new ATOM 0 HA LEU A 24 5.511 -7.998 3.867 1.00 31.11 H new ATOM 0 HB2 LEU A 24 7.659 -6.946 2.706 1.00 12.53 H new ATOM 0 HB3 LEU A 24 6.626 -5.541 2.542 1.00 12.53 H new ATOM 0 HG LEU A 24 6.365 -6.357 5.232 1.00 73.20 H new ATOM 0 HD11 LEU A 24 8.703 -6.331 6.011 1.00 65.22 H new ATOM 0 HD12 LEU A 24 8.373 -7.731 4.963 1.00 65.22 H new ATOM 0 HD13 LEU A 24 9.261 -6.328 4.321 1.00 65.22 H new ATOM 0 HD21 LEU A 24 7.485 -4.210 5.682 1.00 20.24 H new ATOM 0 HD22 LEU A 24 7.998 -4.125 3.980 1.00 20.24 H new ATOM 0 HD23 LEU A 24 6.267 -4.062 4.392 1.00 20.24 H new ATOM 347 N ARG A 25 3.971 -5.851 4.019 1.00 34.05 N ATOM 348 CA ARG A 25 2.779 -5.014 4.076 1.00 1.12 C ATOM 349 C ARG A 25 3.149 -3.559 4.351 1.00 63.32 C ATOM 350 O ARG A 25 4.214 -3.272 4.899 1.00 1.21 O ATOM 351 CB ARG A 25 1.824 -5.521 5.159 1.00 62.44 C ATOM 352 CG ARG A 25 2.346 -5.322 6.572 1.00 34.13 C ATOM 353 CD ARG A 25 3.297 -6.439 6.976 1.00 10.34 C ATOM 354 NE ARG A 25 2.781 -7.218 8.098 1.00 44.20 N ATOM 355 CZ ARG A 25 3.432 -8.238 8.645 1.00 3.12 C ATOM 356 NH1 ARG A 25 4.618 -8.600 8.177 1.00 1.13 N ATOM 357 NH2 ARG A 25 2.897 -8.899 9.665 1.00 54.43 N ATOM 0 H ARG A 25 4.508 -5.879 4.885 1.00 34.05 H new ATOM 0 HA ARG A 25 2.281 -5.069 3.108 1.00 1.12 H new ATOM 0 HB2 ARG A 25 0.868 -5.007 5.058 1.00 62.44 H new ATOM 0 HB3 ARG A 25 1.634 -6.582 4.997 1.00 62.44 H new ATOM 0 HG2 ARG A 25 2.859 -4.363 6.640 1.00 34.13 H new ATOM 0 HG3 ARG A 25 1.509 -5.285 7.269 1.00 34.13 H new ATOM 0 HD2 ARG A 25 3.465 -7.098 6.124 1.00 10.34 H new ATOM 0 HD3 ARG A 25 4.264 -6.013 7.245 1.00 10.34 H new ATOM 0 HE ARG A 25 1.871 -6.965 8.483 1.00 44.20 H new ATOM 0 HH11 ARG A 25 5.033 -8.095 7.394 1.00 1.13 H new ATOM 0 HH12 ARG A 25 5.115 -9.384 8.599 1.00 1.13 H new ATOM 0 HH21 ARG A 25 1.985 -8.623 10.029 1.00 54.43 H new ATOM 0 HH22 ARG A 25 3.398 -9.682 10.084 1.00 54.43 H new ATOM 368 N LEU A 26 2.265 -2.647 3.965 1.00 3.33 N ATOM 369 CA LEU A 26 2.499 -1.221 4.169 1.00 73.41 C ATOM 370 C LEU A 26 1.319 -0.573 4.888 1.00 73.33 C ATOM 371 O LEU A 26 1.398 -0.266 6.077 1.00 71.50 O ATOM 372 CB LEU A 26 2.737 -0.526 2.826 1.00 12.12 C ATOM 373 CG LEU A 26 4.164 -0.585 2.284 1.00 20.23 C ATOM 374 CD1 LEU A 26 4.157 -0.638 0.765 1.00 52.44 C ATOM 375 CD2 LEU A 26 4.973 0.608 2.775 1.00 14.31 C ATOM 0 H LEU A 26 1.380 -2.868 3.509 1.00 3.33 H new ATOM 0 HA LEU A 26 3.386 -1.109 4.792 1.00 73.41 H new ATOM 0 HB2 LEU A 26 2.070 -0.970 2.087 1.00 12.12 H new ATOM 0 HB3 LEU A 26 2.451 0.521 2.926 1.00 12.12 H new ATOM 0 HG LEU A 26 4.635 -1.495 2.656 1.00 20.23 H new ATOM 0 HD11 LEU A 26 5.182 -0.680 0.398 1.00 52.44 H new ATOM 0 HD12 LEU A 26 3.617 -1.525 0.434 1.00 52.44 H new ATOM 0 HD13 LEU A 26 3.667 0.253 0.372 1.00 52.44 H new ATOM 0 HD21 LEU A 26 5.987 0.548 2.378 1.00 14.31 H new ATOM 0 HD22 LEU A 26 4.504 1.531 2.434 1.00 14.31 H new ATOM 0 HD23 LEU A 26 5.009 0.600 3.864 1.00 14.31 H new ATOM 386 N ARG A 27 0.228 -0.370 4.158 1.00 14.45 N ATOM 387 CA ARG A 27 -0.969 0.240 4.726 1.00 30.21 C ATOM 388 C ARG A 27 -2.218 -0.212 3.976 1.00 73.32 C ATOM 389 O ARG A 27 -2.138 -0.988 3.025 1.00 60.15 O ATOM 390 CB ARG A 27 -0.859 1.765 4.683 1.00 72.11 C ATOM 391 CG ARG A 27 -0.322 2.373 5.969 1.00 5.44 C ATOM 392 CD ARG A 27 1.177 2.617 5.888 1.00 41.14 C ATOM 393 NE ARG A 27 1.821 2.504 7.192 1.00 21.33 N ATOM 394 CZ ARG A 27 1.710 3.419 8.149 1.00 70.32 C ATOM 395 NH1 ARG A 27 0.982 4.508 7.948 1.00 53.15 N ATOM 396 NH2 ARG A 27 2.328 3.245 9.311 1.00 74.04 N ATOM 0 H ARG A 27 0.147 -0.619 3.172 1.00 14.45 H new ATOM 0 HA ARG A 27 -1.053 -0.082 5.764 1.00 30.21 H new ATOM 0 HB2 ARG A 27 -0.208 2.051 3.856 1.00 72.11 H new ATOM 0 HB3 ARG A 27 -1.843 2.186 4.475 1.00 72.11 H new ATOM 0 HG2 ARG A 27 -0.834 3.314 6.169 1.00 5.44 H new ATOM 0 HG3 ARG A 27 -0.539 1.708 6.805 1.00 5.44 H new ATOM 0 HD2 ARG A 27 1.624 1.900 5.200 1.00 41.14 H new ATOM 0 HD3 ARG A 27 1.361 3.610 5.478 1.00 41.14 H new ATOM 0 HE ARG A 27 2.388 1.677 7.379 1.00 21.33 H new ATOM 0 HH11 ARG A 27 0.505 4.645 7.057 1.00 53.15 H new ATOM 0 HH12 ARG A 27 0.899 5.209 8.684 1.00 53.15 H new ATOM 0 HH21 ARG A 27 2.889 2.408 9.470 1.00 74.04 H new ATOM 0 HH22 ARG A 27 2.242 3.948 10.045 1.00 74.04 H new ATOM 407 N GLY A 28 -3.374 0.278 4.414 1.00 52.23 N ATOM 408 CA GLY A 28 -4.625 -0.086 3.772 1.00 31.21 C ATOM 409 C GLY A 28 -5.072 0.939 2.749 1.00 4.52 C ATOM 410 O GLY A 28 -6.191 0.868 2.238 1.00 22.43 O ATOM 0 H GLY A 28 -3.467 0.920 5.201 1.00 52.23 H new ATOM 0 HA2 GLY A 28 -4.511 -1.055 3.285 1.00 31.21 H new ATOM 0 HA3 GLY A 28 -5.400 -0.199 4.531 1.00 31.21 H new ATOM 414 N ALA A 29 -4.199 1.895 2.451 1.00 2.53 N ATOM 415 CA ALA A 29 -4.511 2.939 1.482 1.00 22.21 C ATOM 416 C ALA A 29 -5.010 2.341 0.172 1.00 62.33 C ATOM 417 O ALA A 29 -5.787 2.964 -0.552 1.00 62.43 O ATOM 418 CB ALA A 29 -3.289 3.812 1.235 1.00 10.22 C ATOM 0 H ALA A 29 -3.270 1.969 2.866 1.00 2.53 H new ATOM 0 HA ALA A 29 -5.308 3.557 1.895 1.00 22.21 H new ATOM 0 HB1 ALA A 29 -3.536 4.587 0.510 1.00 10.22 H new ATOM 0 HB2 ALA A 29 -2.979 4.277 2.171 1.00 10.22 H new ATOM 0 HB3 ALA A 29 -2.476 3.198 0.847 1.00 10.22 H new ATOM 424 N CYS A 30 -4.558 1.128 -0.129 1.00 25.31 N ATOM 425 CA CYS A 30 -4.957 0.444 -1.354 1.00 44.42 C ATOM 426 C CYS A 30 -6.473 0.279 -1.414 1.00 71.02 C ATOM 427 O CYS A 30 -7.178 0.412 -0.415 1.00 13.13 O ATOM 428 CB CYS A 30 -4.278 -0.924 -1.443 1.00 33.10 C ATOM 429 SG CYS A 30 -2.697 -0.914 -2.346 1.00 4.31 S ATOM 0 H CYS A 30 -3.915 0.598 0.459 1.00 25.31 H new ATOM 0 HA CYS A 30 -4.642 1.053 -2.201 1.00 44.42 H new ATOM 0 HB2 CYS A 30 -4.105 -1.298 -0.434 1.00 33.10 H new ATOM 0 HB3 CYS A 30 -4.957 -1.624 -1.930 1.00 33.10 H new ATOM 433 N PRO A 31 -6.987 -0.019 -2.618 1.00 35.24 N ATOM 434 CA PRO A 31 -8.424 -0.212 -2.839 1.00 4.20 C ATOM 435 C PRO A 31 -8.944 -1.488 -2.190 1.00 54.30 C ATOM 436 O PRO A 31 -8.191 -2.437 -1.971 1.00 22.15 O ATOM 437 CB PRO A 31 -8.539 -0.299 -4.362 1.00 72.41 C ATOM 438 CG PRO A 31 -7.203 -0.777 -4.816 1.00 45.43 C ATOM 439 CD PRO A 31 -6.206 -0.193 -3.853 1.00 70.21 C ATOM 0 HA PRO A 31 -9.016 0.590 -2.399 1.00 4.20 H new ATOM 0 HB2 PRO A 31 -9.329 -0.988 -4.661 1.00 72.41 H new ATOM 0 HB3 PRO A 31 -8.781 0.671 -4.797 1.00 72.41 H new ATOM 0 HG2 PRO A 31 -7.156 -1.866 -4.814 1.00 45.43 H new ATOM 0 HG3 PRO A 31 -6.998 -0.451 -5.836 1.00 45.43 H new ATOM 0 HD2 PRO A 31 -5.357 -0.859 -3.701 1.00 70.21 H new ATOM 0 HD3 PRO A 31 -5.807 0.755 -4.213 1.00 70.21 H new ATOM 444 N ARG A 32 -10.238 -1.507 -1.886 1.00 71.02 N ATOM 445 CA ARG A 32 -10.859 -2.670 -1.261 1.00 44.40 C ATOM 446 C ARG A 32 -10.505 -3.947 -2.015 1.00 63.24 C ATOM 447 O ARG A 32 -10.283 -3.924 -3.226 1.00 73.03 O ATOM 448 CB ARG A 32 -12.379 -2.497 -1.212 1.00 70.11 C ATOM 449 CG ARG A 32 -13.025 -2.402 -2.585 1.00 22.41 C ATOM 450 CD ARG A 32 -13.163 -0.956 -3.036 1.00 64.23 C ATOM 451 NE ARG A 32 -14.559 -0.568 -3.210 1.00 13.51 N ATOM 452 CZ ARG A 32 -14.943 0.551 -3.814 1.00 61.21 C ATOM 453 NH1 ARG A 32 -14.037 1.389 -4.301 1.00 71.03 N ATOM 454 NH2 ARG A 32 -16.234 0.835 -3.932 1.00 53.14 N ATOM 0 H ARG A 32 -10.876 -0.731 -2.062 1.00 71.02 H new ATOM 0 HA ARG A 32 -10.476 -2.753 -0.244 1.00 44.40 H new ATOM 0 HB2 ARG A 32 -12.815 -3.338 -0.672 1.00 70.11 H new ATOM 0 HB3 ARG A 32 -12.616 -1.597 -0.645 1.00 70.11 H new ATOM 0 HG2 ARG A 32 -12.426 -2.955 -3.309 1.00 22.41 H new ATOM 0 HG3 ARG A 32 -14.008 -2.872 -2.559 1.00 22.41 H new ATOM 0 HD2 ARG A 32 -12.694 -0.301 -2.302 1.00 64.23 H new ATOM 0 HD3 ARG A 32 -12.628 -0.817 -3.976 1.00 64.23 H new ATOM 0 HE ARG A 32 -15.281 -1.191 -2.847 1.00 13.51 H new ATOM 0 HH11 ARG A 32 -13.044 1.174 -4.212 1.00 71.03 H new ATOM 0 HH12 ARG A 32 -14.334 2.248 -4.765 1.00 71.03 H new ATOM 0 HH21 ARG A 32 -16.934 0.193 -3.559 1.00 53.14 H new ATOM 0 HH22 ARG A 32 -16.527 1.695 -4.396 1.00 53.14 H new ATOM 465 N GLY A 33 -10.454 -5.062 -1.292 1.00 4.10 N ATOM 466 CA GLY A 33 -10.125 -6.332 -1.910 1.00 33.43 C ATOM 467 C GLY A 33 -8.640 -6.631 -1.868 1.00 25.42 C ATOM 468 O GLY A 33 -8.227 -7.785 -1.985 1.00 1.44 O ATOM 0 H GLY A 33 -10.635 -5.108 -0.289 1.00 4.10 H new ATOM 0 HA2 GLY A 33 -10.667 -7.130 -1.403 1.00 33.43 H new ATOM 0 HA3 GLY A 33 -10.462 -6.326 -2.947 1.00 33.43 H new ATOM 472 N SER A 34 -7.832 -5.588 -1.701 1.00 61.34 N ATOM 473 CA SER A 34 -6.383 -5.744 -1.650 1.00 64.12 C ATOM 474 C SER A 34 -5.760 -4.722 -0.702 1.00 54.12 C ATOM 475 O SER A 34 -6.398 -3.737 -0.329 1.00 61.02 O ATOM 476 CB SER A 34 -5.782 -5.592 -3.049 1.00 1.04 C ATOM 477 OG SER A 34 -6.411 -4.541 -3.762 1.00 60.33 O ATOM 0 H SER A 34 -8.157 -4.626 -1.599 1.00 61.34 H new ATOM 0 HA SER A 34 -6.163 -6.744 -1.275 1.00 64.12 H new ATOM 0 HB2 SER A 34 -4.713 -5.393 -2.970 1.00 1.04 H new ATOM 0 HB3 SER A 34 -5.893 -6.526 -3.599 1.00 1.04 H new ATOM 0 HG SER A 34 -6.008 -4.463 -4.652 1.00 60.33 H new ATOM 482 N ARG A 35 -4.512 -4.966 -0.317 1.00 65.23 N ATOM 483 CA ARG A 35 -3.803 -4.068 0.586 1.00 11.05 C ATOM 484 C ARG A 35 -2.409 -3.748 0.053 1.00 15.33 C ATOM 485 O ARG A 35 -1.812 -4.545 -0.670 1.00 61.14 O ATOM 486 CB ARG A 35 -3.697 -4.692 1.979 1.00 14.12 C ATOM 487 CG ARG A 35 -2.633 -5.775 2.083 1.00 44.35 C ATOM 488 CD ARG A 35 -3.184 -7.039 2.719 1.00 34.01 C ATOM 489 NE ARG A 35 -2.911 -7.094 4.153 1.00 54.41 N ATOM 490 CZ ARG A 35 -1.741 -7.455 4.666 1.00 71.23 C ATOM 491 NH1 ARG A 35 -0.738 -7.791 3.865 1.00 3.41 N ATOM 492 NH2 ARG A 35 -1.570 -7.480 5.982 1.00 64.02 N ATOM 0 H ARG A 35 -3.971 -5.778 -0.616 1.00 65.23 H new ATOM 0 HA ARG A 35 -4.369 -3.139 0.653 1.00 11.05 H new ATOM 0 HB2 ARG A 35 -3.477 -3.908 2.703 1.00 14.12 H new ATOM 0 HB3 ARG A 35 -4.663 -5.116 2.252 1.00 14.12 H new ATOM 0 HG2 ARG A 35 -2.248 -6.005 1.089 1.00 44.35 H new ATOM 0 HG3 ARG A 35 -1.794 -5.406 2.673 1.00 44.35 H new ATOM 0 HD2 ARG A 35 -4.260 -7.089 2.553 1.00 34.01 H new ATOM 0 HD3 ARG A 35 -2.745 -7.910 2.233 1.00 34.01 H new ATOM 0 HE ARG A 35 -3.661 -6.841 4.796 1.00 54.41 H new ATOM 0 HH11 ARG A 35 -0.865 -7.772 2.853 1.00 3.41 H new ATOM 0 HH12 ARG A 35 0.160 -8.068 4.261 1.00 3.41 H new ATOM 0 HH21 ARG A 35 -2.338 -7.222 6.601 1.00 64.02 H new ATOM 0 HH22 ARG A 35 -0.670 -7.758 6.374 1.00 64.02 H new ATOM 503 N CYS A 36 -1.898 -2.575 0.414 1.00 35.21 N ATOM 504 CA CYS A 36 -0.576 -2.149 -0.028 1.00 73.00 C ATOM 505 C CYS A 36 0.508 -3.059 0.541 1.00 20.21 C ATOM 506 O CYS A 36 0.720 -3.109 1.752 1.00 11.24 O ATOM 507 CB CYS A 36 -0.316 -0.702 0.396 1.00 53.13 C ATOM 508 SG CYS A 36 0.564 0.291 -0.852 1.00 45.01 S ATOM 0 H CYS A 36 -2.380 -1.903 1.011 1.00 35.21 H new ATOM 0 HA CYS A 36 -0.546 -2.214 -1.116 1.00 73.00 H new ATOM 0 HB2 CYS A 36 -1.269 -0.223 0.620 1.00 53.13 H new ATOM 0 HB3 CYS A 36 0.264 -0.704 1.319 1.00 53.13 H new ATOM 512 N CYS A 37 1.192 -3.778 -0.343 1.00 45.10 N ATOM 513 CA CYS A 37 2.255 -4.687 0.069 1.00 32.35 C ATOM 514 C CYS A 37 3.594 -4.266 -0.530 1.00 23.22 C ATOM 515 O CYS A 37 3.682 -3.946 -1.715 1.00 42.24 O ATOM 516 CB CYS A 37 1.922 -6.119 -0.355 1.00 64.42 C ATOM 517 SG CYS A 37 3.303 -6.997 -1.156 1.00 53.31 S ATOM 0 H CYS A 37 1.029 -3.749 -1.349 1.00 45.10 H new ATOM 0 HA CYS A 37 2.334 -4.645 1.155 1.00 32.35 H new ATOM 0 HB2 CYS A 37 1.608 -6.683 0.523 1.00 64.42 H new ATOM 0 HB3 CYS A 37 1.074 -6.096 -1.040 1.00 64.42 H new ATOM 521 N MET A 38 4.632 -4.268 0.300 1.00 64.35 N ATOM 522 CA MET A 38 5.969 -3.887 -0.149 1.00 13.22 C ATOM 523 C MET A 38 6.639 -5.035 -0.895 1.00 75.13 C ATOM 524 O MET A 38 6.552 -6.199 -0.501 1.00 52.31 O ATOM 525 CB MET A 38 6.828 -3.467 1.045 1.00 62.15 C ATOM 526 CG MET A 38 7.193 -1.992 1.041 1.00 63.45 C ATOM 527 SD MET A 38 8.923 -1.704 0.616 1.00 13.25 S ATOM 528 CE MET A 38 9.046 0.063 0.875 1.00 62.11 C ATOM 0 H MET A 38 4.575 -4.528 1.285 1.00 64.35 H new ATOM 0 HA MET A 38 5.871 -3.043 -0.832 1.00 13.22 H new ATOM 0 HB2 MET A 38 6.293 -3.698 1.966 1.00 62.15 H new ATOM 0 HB3 MET A 38 7.743 -4.059 1.050 1.00 62.15 H new ATOM 0 HG2 MET A 38 6.556 -1.466 0.330 1.00 63.45 H new ATOM 0 HG3 MET A 38 6.989 -1.569 2.025 1.00 63.45 H new ATOM 0 HE1 MET A 38 10.065 0.391 0.670 1.00 62.11 H new ATOM 0 HE2 MET A 38 8.357 0.578 0.205 1.00 62.11 H new ATOM 0 HE3 MET A 38 8.791 0.298 1.908 1.00 62.11 H new ATOM 536 N PRO A 39 7.324 -4.704 -2.000 1.00 23.15 N ATOM 537 CA PRO A 39 8.023 -5.695 -2.825 1.00 25.41 C ATOM 538 C PRO A 39 9.245 -6.275 -2.121 1.00 63.15 C ATOM 539 O PRO A 39 9.487 -6.002 -0.946 1.00 31.23 O ATOM 540 CB PRO A 39 8.446 -4.894 -4.059 1.00 23.22 C ATOM 541 CG PRO A 39 8.530 -3.483 -3.584 1.00 34.34 C ATOM 542 CD PRO A 39 7.469 -3.338 -2.529 1.00 23.54 C ATOM 0 HA PRO A 39 7.392 -6.554 -3.054 1.00 25.41 H new ATOM 0 HB2 PRO A 39 9.405 -5.239 -4.446 1.00 23.22 H new ATOM 0 HB3 PRO A 39 7.721 -4.998 -4.866 1.00 23.22 H new ATOM 0 HG2 PRO A 39 9.518 -3.266 -3.177 1.00 34.34 H new ATOM 0 HG3 PRO A 39 8.363 -2.785 -4.404 1.00 34.34 H new ATOM 0 HD2 PRO A 39 7.769 -2.636 -1.751 1.00 23.54 H new ATOM 0 HD3 PRO A 39 6.533 -2.968 -2.948 1.00 23.54 H new ATOM 547 N THR A 40 10.015 -7.078 -2.849 1.00 52.24 N ATOM 548 CA THR A 40 11.212 -7.698 -2.295 1.00 61.14 C ATOM 549 C THR A 40 12.476 -7.055 -2.859 1.00 11.11 C ATOM 550 O THR A 40 13.457 -7.740 -3.146 1.00 44.03 O ATOM 551 CB THR A 40 11.248 -9.211 -2.585 1.00 44.30 C ATOM 552 OG1 THR A 40 12.371 -9.809 -1.928 1.00 41.12 O ATOM 553 CG2 THR A 40 11.329 -9.473 -4.081 1.00 50.13 C ATOM 0 H THR A 40 9.831 -7.314 -3.824 1.00 52.24 H new ATOM 0 HA THR A 40 11.177 -7.543 -1.217 1.00 61.14 H new ATOM 0 HB THR A 40 10.328 -9.654 -2.205 1.00 44.30 H new ATOM 0 HG1 THR A 40 13.188 -9.327 -2.173 1.00 41.12 H new ATOM 0 HG21 THR A 40 11.353 -10.548 -4.261 1.00 50.13 H new ATOM 0 HG22 THR A 40 10.457 -9.042 -4.574 1.00 50.13 H new ATOM 0 HG23 THR A 40 12.234 -9.017 -4.482 1.00 50.13 H new ATOM 561 N VAL A 41 12.443 -5.735 -3.015 1.00 11.22 N ATOM 562 CA VAL A 41 13.586 -4.999 -3.542 1.00 73.32 C ATOM 563 C VAL A 41 14.697 -4.889 -2.503 1.00 53.10 C ATOM 564 O VAL A 41 14.559 -5.373 -1.379 1.00 33.11 O ATOM 565 CB VAL A 41 13.181 -3.584 -3.997 1.00 34.50 C ATOM 566 CG1 VAL A 41 12.214 -3.656 -5.167 1.00 54.44 C ATOM 567 CG2 VAL A 41 12.574 -2.807 -2.839 1.00 61.21 C ATOM 0 H VAL A 41 11.637 -5.154 -2.784 1.00 11.22 H new ATOM 0 HA VAL A 41 13.953 -5.558 -4.403 1.00 73.32 H new ATOM 0 HB VAL A 41 14.076 -3.057 -4.329 1.00 34.50 H new ATOM 0 HG11 VAL A 41 11.939 -2.647 -5.475 1.00 54.44 H new ATOM 0 HG12 VAL A 41 12.689 -4.173 -6.001 1.00 54.44 H new ATOM 0 HG13 VAL A 41 11.319 -4.200 -4.866 1.00 54.44 H new ATOM 0 HG21 VAL A 41 12.293 -1.810 -3.177 1.00 61.21 H new ATOM 0 HG22 VAL A 41 11.689 -3.329 -2.475 1.00 61.21 H new ATOM 0 HG23 VAL A 41 13.304 -2.725 -2.034 1.00 61.21 H new ATOM 577 N ALA A 42 15.796 -4.250 -2.886 1.00 30.41 N ATOM 578 CA ALA A 42 16.930 -4.074 -1.986 1.00 73.41 C ATOM 579 C ALA A 42 17.188 -2.597 -1.712 1.00 44.04 C ATOM 580 O ALA A 42 17.370 -2.192 -0.564 1.00 53.42 O ATOM 581 CB ALA A 42 18.173 -4.732 -2.569 1.00 44.01 C ATOM 0 H ALA A 42 15.926 -3.845 -3.813 1.00 30.41 H new ATOM 0 HA ALA A 42 16.689 -4.555 -1.038 1.00 73.41 H new ATOM 0 HB1 ALA A 42 19.012 -4.593 -1.887 1.00 44.01 H new ATOM 0 HB2 ALA A 42 17.990 -5.798 -2.707 1.00 44.01 H new ATOM 0 HB3 ALA A 42 18.408 -4.277 -3.531 1.00 44.01 H new ATOM 587 N ALA A 43 17.206 -1.797 -2.773 1.00 23.33 N ATOM 588 CA ALA A 43 17.442 -0.364 -2.645 1.00 72.33 C ATOM 589 C ALA A 43 18.788 -0.086 -1.983 1.00 32.21 C ATOM 590 O ALA A 43 19.582 -1.001 -1.758 1.00 41.45 O ATOM 591 CB ALA A 43 16.318 0.288 -1.855 1.00 53.20 C ATOM 0 H ALA A 43 17.060 -2.117 -3.731 1.00 23.33 H new ATOM 0 HA ALA A 43 17.464 0.066 -3.646 1.00 72.33 H new ATOM 0 HB1 ALA A 43 16.508 1.358 -1.767 1.00 53.20 H new ATOM 0 HB2 ALA A 43 15.371 0.128 -2.370 1.00 53.20 H new ATOM 0 HB3 ALA A 43 16.269 -0.154 -0.860 1.00 53.20 H new ATOM 597 N HIS A 44 19.039 1.182 -1.672 1.00 53.23 N ATOM 598 CA HIS A 44 20.288 1.580 -1.035 1.00 43.44 C ATOM 599 C HIS A 44 20.047 2.681 -0.006 1.00 60.24 C ATOM 600 O HIS A 44 20.363 2.521 1.173 1.00 35.33 O ATOM 601 CB HIS A 44 21.290 2.058 -2.085 1.00 43.43 C ATOM 602 CG HIS A 44 22.695 2.156 -1.573 1.00 4.21 C ATOM 603 ND1 HIS A 44 23.557 1.082 -1.533 1.00 70.44 N ATOM 604 CD2 HIS A 44 23.385 3.210 -1.077 1.00 52.43 C ATOM 605 CE1 HIS A 44 24.718 1.470 -1.035 1.00 33.01 C ATOM 606 NE2 HIS A 44 24.640 2.758 -0.750 1.00 12.43 N ATOM 0 H HIS A 44 18.393 1.951 -1.851 1.00 53.23 H new ATOM 0 HA HIS A 44 20.698 0.711 -0.521 1.00 43.44 H new ATOM 0 HB2 HIS A 44 21.268 1.374 -2.934 1.00 43.43 H new ATOM 0 HB3 HIS A 44 20.978 3.035 -2.455 1.00 43.43 H new ATOM 0 HD2 HIS A 44 23.017 4.219 -0.960 1.00 52.43 H new ATOM 0 HE1 HIS A 44 25.583 0.841 -0.886 1.00 33.01 H new ATOM 0 HE2 HIS A 44 25.389 3.324 -0.352 1.00 12.43 H new TER 613 HIS A 44