USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=5 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 Set 1.1: A 17 GLN :FLIP amide:sc= -0.892 F(o=-4.2,f=-0.36) USER MOD Set 1.2: A 21 ASN :FLIP amide:sc= 0.53 F(o=-1.9,f=-0.36) USER MOD Single : A 1 ARG N :NH3+ 146:sc= -0.0603 (180deg=-0.287) USER MOD Single : A 13 ASN : amide:sc= -0.273 X(o=-0.27,f=-0.0023) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 59:sc= 0.247 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.0538 USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -2.572 5.622 -3.577 1.00 65.52 N ATOM 2 CA ARG A 1 -3.300 5.059 -4.707 1.00 62.53 C ATOM 3 C ARG A 1 -3.040 5.865 -5.977 1.00 22.20 C ATOM 4 O ARG A 1 -2.468 5.357 -6.941 1.00 72.54 O ATOM 5 CB ARG A 1 -4.798 5.024 -4.410 1.00 14.32 C ATOM 6 CG ARG A 1 -5.369 3.618 -4.323 1.00 25.23 C ATOM 7 CD ARG A 1 -5.973 3.178 -5.647 1.00 30.12 C ATOM 8 NE ARG A 1 -7.370 3.583 -5.774 1.00 25.12 N ATOM 9 CZ ARG A 1 -8.123 3.304 -6.831 1.00 72.13 C ATOM 10 NH1 ARG A 1 -7.616 2.619 -7.847 1.00 51.11 N ATOM 11 NH2 ARG A 1 -9.386 3.708 -6.872 1.00 74.05 N ATOM 0 H1 ARG A 1 -3.130 5.499 -2.708 1.00 65.52 H new ATOM 0 H2 ARG A 1 -1.659 5.134 -3.474 1.00 65.52 H new ATOM 0 H3 ARG A 1 -2.406 6.636 -3.741 1.00 65.52 H new ATOM 0 HA ARG A 1 -2.945 4.041 -4.864 1.00 62.53 H new ATOM 0 HB2 ARG A 1 -4.986 5.542 -3.469 1.00 14.32 H new ATOM 0 HB3 ARG A 1 -5.327 5.574 -5.188 1.00 14.32 H new ATOM 0 HG2 ARG A 1 -4.582 2.922 -4.032 1.00 25.23 H new ATOM 0 HG3 ARG A 1 -6.131 3.581 -3.544 1.00 25.23 H new ATOM 0 HD2 ARG A 1 -5.396 3.604 -6.468 1.00 30.12 H new ATOM 0 HD3 ARG A 1 -5.901 2.094 -5.736 1.00 30.12 H new ATOM 0 HE ARG A 1 -7.791 4.109 -5.008 1.00 25.12 H new ATOM 0 HH11 ARG A 1 -6.646 2.305 -7.817 1.00 51.11 H new ATOM 0 HH12 ARG A 1 -8.196 2.406 -8.658 1.00 51.11 H new ATOM 0 HH21 ARG A 1 -9.779 4.233 -6.091 1.00 74.05 H new ATOM 0 HH22 ARG A 1 -9.964 3.493 -7.685 1.00 74.05 H new ATOM 22 N ARG A 2 -3.465 7.124 -5.970 1.00 1.12 N ATOM 23 CA ARG A 2 -3.281 8.001 -7.120 1.00 10.10 C ATOM 24 C ARG A 2 -2.638 9.320 -6.702 1.00 21.01 C ATOM 25 O ARG A 2 -1.566 9.680 -7.185 1.00 62.11 O ATOM 26 CB ARG A 2 -4.623 8.269 -7.805 1.00 33.34 C ATOM 27 CG ARG A 2 -4.546 8.256 -9.322 1.00 42.23 C ATOM 28 CD ARG A 2 -4.990 9.585 -9.912 1.00 52.35 C ATOM 29 NE ARG A 2 -4.027 10.650 -9.650 1.00 33.14 N ATOM 30 CZ ARG A 2 -2.850 10.742 -10.258 1.00 64.51 C ATOM 31 NH1 ARG A 2 -2.492 9.839 -11.159 1.00 60.14 N ATOM 32 NH2 ARG A 2 -2.026 11.741 -9.965 1.00 3.44 N ATOM 0 H ARG A 2 -3.940 7.560 -5.180 1.00 1.12 H new ATOM 0 HA ARG A 2 -2.616 7.500 -7.823 1.00 10.10 H new ATOM 0 HB2 ARG A 2 -5.343 7.518 -7.480 1.00 33.34 H new ATOM 0 HB3 ARG A 2 -5.002 9.237 -7.477 1.00 33.34 H new ATOM 0 HG2 ARG A 2 -3.524 8.041 -9.634 1.00 42.23 H new ATOM 0 HG3 ARG A 2 -5.174 7.455 -9.713 1.00 42.23 H new ATOM 0 HD2 ARG A 2 -5.126 9.476 -10.988 1.00 52.35 H new ATOM 0 HD3 ARG A 2 -5.958 9.861 -9.495 1.00 52.35 H new ATOM 0 HE ARG A 2 -4.271 11.363 -8.962 1.00 33.14 H new ATOM 0 HH11 ARG A 2 -3.121 9.070 -11.388 1.00 60.14 H new ATOM 0 HH12 ARG A 2 -1.587 9.913 -11.624 1.00 60.14 H new ATOM 0 HH21 ARG A 2 -2.297 12.439 -9.272 1.00 3.44 H new ATOM 0 HH22 ARG A 2 -1.122 11.811 -10.433 1.00 3.44 H new ATOM 43 N ARG A 3 -3.303 10.036 -5.801 1.00 70.43 N ATOM 44 CA ARG A 3 -2.798 11.316 -5.319 1.00 13.30 C ATOM 45 C ARG A 3 -3.644 11.832 -4.159 1.00 12.32 C ATOM 46 O ARG A 3 -4.081 12.983 -4.161 1.00 32.54 O ATOM 47 CB ARG A 3 -2.787 12.343 -6.453 1.00 61.13 C ATOM 48 CG ARG A 3 -1.944 13.571 -6.154 1.00 40.30 C ATOM 49 CD ARG A 3 -2.504 14.811 -6.834 1.00 73.24 C ATOM 50 NE ARG A 3 -1.785 15.130 -8.065 1.00 71.51 N ATOM 51 CZ ARG A 3 -2.277 15.905 -9.025 1.00 0.31 C ATOM 52 NH1 ARG A 3 -3.485 16.438 -8.895 1.00 55.32 N ATOM 53 NH2 ARG A 3 -1.562 16.150 -10.115 1.00 34.14 N ATOM 0 H ARG A 3 -4.192 9.752 -5.390 1.00 70.43 H new ATOM 0 HA ARG A 3 -1.779 11.166 -4.964 1.00 13.30 H new ATOM 0 HB2 ARG A 3 -2.412 11.867 -7.359 1.00 61.13 H new ATOM 0 HB3 ARG A 3 -3.811 12.657 -6.658 1.00 61.13 H new ATOM 0 HG2 ARG A 3 -1.904 13.732 -5.077 1.00 40.30 H new ATOM 0 HG3 ARG A 3 -0.921 13.402 -6.489 1.00 40.30 H new ATOM 0 HD2 ARG A 3 -3.559 14.656 -7.060 1.00 73.24 H new ATOM 0 HD3 ARG A 3 -2.446 15.658 -6.150 1.00 73.24 H new ATOM 0 HE ARG A 3 -0.853 14.736 -8.195 1.00 71.51 H new ATOM 0 HH11 ARG A 3 -4.037 16.253 -8.057 1.00 55.32 H new ATOM 0 HH12 ARG A 3 -3.862 17.033 -9.633 1.00 55.32 H new ATOM 0 HH21 ARG A 3 -0.632 15.743 -10.217 1.00 34.14 H new ATOM 0 HH22 ARG A 3 -1.942 16.745 -10.851 1.00 34.14 H new ATOM 64 N ARG A 4 -3.870 10.973 -3.171 1.00 12.01 N ATOM 65 CA ARG A 4 -4.665 11.342 -2.005 1.00 33.14 C ATOM 66 C ARG A 4 -3.778 11.907 -0.899 1.00 50.33 C ATOM 67 O ARG A 4 -3.339 11.180 -0.009 1.00 35.31 O ATOM 68 CB ARG A 4 -5.437 10.129 -1.483 1.00 73.33 C ATOM 69 CG ARG A 4 -6.485 10.477 -0.439 1.00 35.42 C ATOM 70 CD ARG A 4 -7.870 10.017 -0.867 1.00 4.31 C ATOM 71 NE ARG A 4 -8.906 10.468 0.060 1.00 34.00 N ATOM 72 CZ ARG A 4 -10.205 10.437 -0.218 1.00 44.22 C ATOM 73 NH1 ARG A 4 -10.624 9.980 -1.389 1.00 53.55 N ATOM 74 NH2 ARG A 4 -11.086 10.865 0.677 1.00 54.01 N ATOM 0 H ARG A 4 -3.514 10.017 -3.154 1.00 12.01 H new ATOM 0 HA ARG A 4 -5.374 12.112 -2.309 1.00 33.14 H new ATOM 0 HB2 ARG A 4 -5.923 9.630 -2.321 1.00 73.33 H new ATOM 0 HB3 ARG A 4 -4.732 9.417 -1.054 1.00 73.33 H new ATOM 0 HG2 ARG A 4 -6.223 10.011 0.511 1.00 35.42 H new ATOM 0 HG3 ARG A 4 -6.493 11.554 -0.274 1.00 35.42 H new ATOM 0 HD2 ARG A 4 -8.086 10.397 -1.865 1.00 4.31 H new ATOM 0 HD3 ARG A 4 -7.888 8.929 -0.929 1.00 4.31 H new ATOM 0 HE ARG A 4 -8.616 10.826 0.970 1.00 34.00 H new ATOM 0 HH11 ARG A 4 -9.949 9.651 -2.079 1.00 53.55 H new ATOM 0 HH12 ARG A 4 -11.622 9.957 -1.600 1.00 53.55 H new ATOM 0 HH21 ARG A 4 -10.766 11.218 1.579 1.00 54.01 H new ATOM 0 HH22 ARG A 4 -12.083 10.841 0.463 1.00 54.01 H new ATOM 85 N ARG A 5 -3.520 13.210 -0.963 1.00 32.40 N ATOM 86 CA ARG A 5 -2.685 13.872 0.031 1.00 41.45 C ATOM 87 C ARG A 5 -1.320 13.195 0.134 1.00 14.54 C ATOM 88 O ARG A 5 -0.716 13.157 1.206 1.00 44.33 O ATOM 89 CB ARG A 5 -3.376 13.865 1.396 1.00 40.14 C ATOM 90 CG ARG A 5 -4.581 14.786 1.472 1.00 44.41 C ATOM 91 CD ARG A 5 -5.878 14.031 1.219 1.00 51.03 C ATOM 92 NE ARG A 5 -6.675 14.652 0.166 1.00 50.33 N ATOM 93 CZ ARG A 5 -7.464 15.703 0.363 1.00 64.54 C ATOM 94 NH1 ARG A 5 -7.557 16.248 1.567 1.00 42.21 N ATOM 95 NH2 ARG A 5 -8.158 16.211 -0.647 1.00 31.53 N ATOM 0 H ARG A 5 -3.877 13.827 -1.693 1.00 32.40 H new ATOM 0 HA ARG A 5 -2.535 14.904 -0.286 1.00 41.45 H new ATOM 0 HB2 ARG A 5 -3.691 12.848 1.629 1.00 40.14 H new ATOM 0 HB3 ARG A 5 -2.656 14.159 2.160 1.00 40.14 H new ATOM 0 HG2 ARG A 5 -4.619 15.257 2.454 1.00 44.41 H new ATOM 0 HG3 ARG A 5 -4.476 15.586 0.739 1.00 44.41 H new ATOM 0 HD2 ARG A 5 -5.650 13.002 0.942 1.00 51.03 H new ATOM 0 HD3 ARG A 5 -6.460 13.992 2.140 1.00 51.03 H new ATOM 0 HE ARG A 5 -6.624 14.257 -0.773 1.00 50.33 H new ATOM 0 HH11 ARG A 5 -7.022 15.861 2.345 1.00 42.21 H new ATOM 0 HH12 ARG A 5 -8.163 17.055 1.716 1.00 42.21 H new ATOM 0 HH21 ARG A 5 -8.086 15.795 -1.575 1.00 31.53 H new ATOM 0 HH22 ARG A 5 -8.763 17.018 -0.495 1.00 31.53 H new ATOM 106 N ARG A 6 -0.846 12.658 -0.985 1.00 23.02 N ATOM 107 CA ARG A 6 0.445 11.980 -1.019 1.00 32.21 C ATOM 108 C ARG A 6 0.468 10.808 -0.043 1.00 2.41 C ATOM 109 O ARG A 6 1.115 10.852 1.003 1.00 71.12 O ATOM 110 CB ARG A 6 1.569 12.962 -0.682 1.00 70.11 C ATOM 111 CG ARG A 6 1.667 14.131 -1.647 1.00 70.35 C ATOM 112 CD ARG A 6 2.267 15.358 -0.977 1.00 55.14 C ATOM 113 NE ARG A 6 1.307 16.026 -0.103 1.00 64.41 N ATOM 114 CZ ARG A 6 1.482 17.252 0.379 1.00 53.33 C ATOM 115 NH1 ARG A 6 2.574 17.939 0.071 1.00 12.51 N ATOM 116 NH2 ARG A 6 0.564 17.794 1.169 1.00 0.22 N ATOM 0 H ARG A 6 -1.336 12.679 -1.880 1.00 23.02 H new ATOM 0 HA ARG A 6 0.599 11.594 -2.027 1.00 32.21 H new ATOM 0 HB2 ARG A 6 1.414 13.346 0.326 1.00 70.11 H new ATOM 0 HB3 ARG A 6 2.518 12.426 -0.676 1.00 70.11 H new ATOM 0 HG2 ARG A 6 2.279 13.847 -2.503 1.00 70.35 H new ATOM 0 HG3 ARG A 6 0.675 14.372 -2.030 1.00 70.35 H new ATOM 0 HD2 ARG A 6 3.142 15.064 -0.397 1.00 55.14 H new ATOM 0 HD3 ARG A 6 2.610 16.057 -1.740 1.00 55.14 H new ATOM 0 HE ARG A 6 0.456 15.525 0.151 1.00 64.41 H new ATOM 0 HH11 ARG A 6 3.282 17.526 -0.537 1.00 12.51 H new ATOM 0 HH12 ARG A 6 2.706 18.880 0.442 1.00 12.51 H new ATOM 0 HH21 ARG A 6 -0.278 17.270 1.407 1.00 0.22 H new ATOM 0 HH22 ARG A 6 0.700 18.735 1.538 1.00 0.22 H new ATOM 127 N PRO A 7 -0.255 9.733 -0.392 1.00 24.44 N ATOM 128 CA PRO A 7 -0.332 8.528 0.440 1.00 54.11 C ATOM 129 C PRO A 7 0.983 7.757 0.467 1.00 15.44 C ATOM 130 O PRO A 7 1.912 8.039 -0.289 1.00 1.00 O ATOM 131 CB PRO A 7 -1.426 7.699 -0.239 1.00 75.33 C ATOM 132 CG PRO A 7 -1.419 8.153 -1.658 1.00 44.50 C ATOM 133 CD PRO A 7 -1.052 9.611 -1.624 1.00 34.23 C ATOM 0 HA PRO A 7 -0.543 8.765 1.483 1.00 54.11 H new ATOM 0 HB2 PRO A 7 -1.218 6.632 -0.164 1.00 75.33 H new ATOM 0 HB3 PRO A 7 -2.397 7.868 0.226 1.00 75.33 H new ATOM 0 HG2 PRO A 7 -0.700 7.583 -2.247 1.00 44.50 H new ATOM 0 HG3 PRO A 7 -2.396 8.007 -2.119 1.00 44.50 H new ATOM 0 HD2 PRO A 7 -0.478 9.902 -2.504 1.00 34.23 H new ATOM 0 HD3 PRO A 7 -1.936 10.248 -1.595 1.00 34.23 H new ATOM 138 N PRO A 8 1.065 6.758 1.359 1.00 0.43 N ATOM 139 CA PRO A 8 2.261 5.925 1.506 1.00 72.00 C ATOM 140 C PRO A 8 2.476 5.004 0.308 1.00 21.33 C ATOM 141 O PRO A 8 3.575 4.935 -0.244 1.00 52.02 O ATOM 142 CB PRO A 8 1.972 5.105 2.766 1.00 54.41 C ATOM 143 CG PRO A 8 0.484 5.059 2.852 1.00 74.51 C ATOM 144 CD PRO A 8 -0.004 6.367 2.293 1.00 72.34 C ATOM 0 HA PRO A 8 3.169 6.524 1.571 1.00 72.00 H new ATOM 0 HB2 PRO A 8 2.396 4.103 2.693 1.00 54.41 H new ATOM 0 HB3 PRO A 8 2.406 5.571 3.651 1.00 54.41 H new ATOM 0 HG2 PRO A 8 0.086 4.219 2.283 1.00 74.51 H new ATOM 0 HG3 PRO A 8 0.157 4.929 3.884 1.00 74.51 H new ATOM 0 HD2 PRO A 8 -0.961 6.254 1.784 1.00 72.34 H new ATOM 0 HD3 PRO A 8 -0.145 7.111 3.077 1.00 72.34 H new ATOM 149 N CYS A 9 1.423 4.299 -0.086 1.00 42.40 N ATOM 150 CA CYS A 9 1.496 3.382 -1.217 1.00 61.30 C ATOM 151 C CYS A 9 1.998 4.100 -2.468 1.00 20.15 C ATOM 152 O CYS A 9 2.562 3.479 -3.368 1.00 63.11 O ATOM 153 CB CYS A 9 0.124 2.762 -1.488 1.00 41.34 C ATOM 154 SG CYS A 9 0.158 0.958 -1.728 1.00 73.24 S ATOM 0 H CYS A 9 0.507 4.345 0.361 1.00 42.40 H new ATOM 0 HA CYS A 9 2.202 2.590 -0.965 1.00 61.30 H new ATOM 0 HB2 CYS A 9 -0.539 2.994 -0.655 1.00 41.34 H new ATOM 0 HB3 CYS A 9 -0.304 3.228 -2.375 1.00 41.34 H new ATOM 158 N GLU A 10 1.788 5.412 -2.514 1.00 21.41 N ATOM 159 CA GLU A 10 2.219 6.214 -3.654 1.00 64.13 C ATOM 160 C GLU A 10 3.706 6.544 -3.556 1.00 13.44 C ATOM 161 O GLU A 10 4.487 6.207 -4.446 1.00 64.21 O ATOM 162 CB GLU A 10 1.403 7.505 -3.735 1.00 34.14 C ATOM 163 CG GLU A 10 1.834 8.428 -4.863 1.00 13.24 C ATOM 164 CD GLU A 10 2.352 9.762 -4.360 1.00 52.00 C ATOM 165 OE1 GLU A 10 3.071 9.772 -3.339 1.00 41.01 O ATOM 166 OE2 GLU A 10 2.038 10.795 -4.987 1.00 72.21 O ATOM 0 H GLU A 10 1.323 5.942 -1.777 1.00 21.41 H new ATOM 0 HA GLU A 10 2.053 5.631 -4.560 1.00 64.13 H new ATOM 0 HB2 GLU A 10 0.351 7.252 -3.866 1.00 34.14 H new ATOM 0 HB3 GLU A 10 1.487 8.038 -2.788 1.00 34.14 H new ATOM 0 HG2 GLU A 10 2.611 7.939 -5.451 1.00 13.24 H new ATOM 0 HG3 GLU A 10 0.989 8.599 -5.530 1.00 13.24 H new ATOM 171 N ASP A 11 4.088 7.205 -2.469 1.00 11.04 N ATOM 172 CA ASP A 11 5.481 7.581 -2.253 1.00 2.44 C ATOM 173 C ASP A 11 6.402 6.377 -2.423 1.00 1.30 C ATOM 174 O ASP A 11 7.259 6.356 -3.306 1.00 2.40 O ATOM 175 CB ASP A 11 5.658 8.182 -0.858 1.00 72.14 C ATOM 176 CG ASP A 11 5.916 9.676 -0.900 1.00 75.21 C ATOM 177 OD1 ASP A 11 5.092 10.404 -1.492 1.00 31.45 O ATOM 178 OD2 ASP A 11 6.942 10.117 -0.342 1.00 24.44 O ATOM 0 H ASP A 11 3.453 7.492 -1.724 1.00 11.04 H new ATOM 0 HA ASP A 11 5.750 8.329 -2.999 1.00 2.44 H new ATOM 0 HB2 ASP A 11 4.764 7.987 -0.265 1.00 72.14 H new ATOM 0 HB3 ASP A 11 6.488 7.687 -0.355 1.00 72.14 H new ATOM 182 N VAL A 12 6.218 5.374 -1.570 1.00 63.01 N ATOM 183 CA VAL A 12 7.032 4.165 -1.624 1.00 72.15 C ATOM 184 C VAL A 12 6.666 3.310 -2.833 1.00 50.12 C ATOM 185 O VAL A 12 7.349 2.337 -3.147 1.00 2.42 O ATOM 186 CB VAL A 12 6.872 3.323 -0.345 1.00 35.24 C ATOM 187 CG1 VAL A 12 7.186 4.157 0.887 1.00 51.30 C ATOM 188 CG2 VAL A 12 5.469 2.741 -0.263 1.00 72.51 C ATOM 0 H VAL A 12 5.512 5.375 -0.833 1.00 63.01 H new ATOM 0 HA VAL A 12 8.070 4.486 -1.710 1.00 72.15 H new ATOM 0 HB VAL A 12 7.582 2.496 -0.384 1.00 35.24 H new ATOM 0 HG11 VAL A 12 7.067 3.545 1.781 1.00 51.30 H new ATOM 0 HG12 VAL A 12 8.212 4.519 0.829 1.00 51.30 H new ATOM 0 HG13 VAL A 12 6.504 5.006 0.935 1.00 51.30 H new ATOM 0 HG21 VAL A 12 5.373 2.149 0.647 1.00 72.51 H new ATOM 0 HG22 VAL A 12 4.740 3.551 -0.247 1.00 72.51 H new ATOM 0 HG23 VAL A 12 5.287 2.106 -1.130 1.00 72.51 H new ATOM 198 N ASN A 13 5.583 3.683 -3.506 1.00 71.03 N ATOM 199 CA ASN A 13 5.124 2.949 -4.682 1.00 65.42 C ATOM 200 C ASN A 13 4.906 1.476 -4.352 1.00 64.44 C ATOM 201 O ASN A 13 5.435 0.593 -5.025 1.00 72.32 O ATOM 202 CB ASN A 13 6.139 3.085 -5.819 1.00 13.20 C ATOM 203 CG ASN A 13 6.295 4.518 -6.289 1.00 13.25 C ATOM 204 OD1 ASN A 13 5.469 5.026 -7.050 1.00 64.55 O ATOM 205 ND2 ASN A 13 7.355 5.177 -5.835 1.00 54.25 N ATOM 0 H ASN A 13 5.007 4.488 -3.259 1.00 71.03 H new ATOM 0 HA ASN A 13 4.173 3.376 -5.000 1.00 65.42 H new ATOM 0 HB2 ASN A 13 7.106 2.708 -5.486 1.00 13.20 H new ATOM 0 HB3 ASN A 13 5.826 2.463 -6.658 1.00 13.20 H new ATOM 0 HD21 ASN A 13 7.512 6.145 -6.115 1.00 54.25 H new ATOM 0 HD22 ASN A 13 8.012 4.715 -5.206 1.00 54.25 H new ATOM 211 N GLY A 14 4.119 1.217 -3.311 1.00 65.33 N ATOM 212 CA GLY A 14 3.844 -0.149 -2.911 1.00 30.31 C ATOM 213 C GLY A 14 2.827 -0.823 -3.810 1.00 40.31 C ATOM 214 O GLY A 14 2.142 -0.160 -4.588 1.00 21.11 O ATOM 0 H GLY A 14 3.668 1.930 -2.738 1.00 65.33 H new ATOM 0 HA2 GLY A 14 4.771 -0.722 -2.924 1.00 30.31 H new ATOM 0 HA3 GLY A 14 3.478 -0.157 -1.884 1.00 30.31 H new ATOM 218 N GLN A 15 2.731 -2.144 -3.707 1.00 13.14 N ATOM 219 CA GLN A 15 1.791 -2.908 -4.519 1.00 32.34 C ATOM 220 C GLN A 15 0.481 -3.133 -3.771 1.00 40.42 C ATOM 221 O GLN A 15 0.405 -2.936 -2.559 1.00 11.21 O ATOM 222 CB GLN A 15 2.403 -4.253 -4.915 1.00 21.32 C ATOM 223 CG GLN A 15 3.108 -4.230 -6.261 1.00 52.15 C ATOM 224 CD GLN A 15 3.442 -5.618 -6.771 1.00 23.12 C ATOM 225 OE1 GLN A 15 4.561 -6.101 -6.600 1.00 65.01 O ATOM 226 NE2 GLN A 15 2.470 -6.268 -7.400 1.00 1.44 N ATOM 0 H GLN A 15 3.293 -2.708 -3.069 1.00 13.14 H new ATOM 0 HA GLN A 15 1.579 -2.333 -5.420 1.00 32.34 H new ATOM 0 HB2 GLN A 15 3.114 -4.559 -4.147 1.00 21.32 H new ATOM 0 HB3 GLN A 15 1.616 -5.007 -4.940 1.00 21.32 H new ATOM 0 HG2 GLN A 15 2.475 -3.722 -6.989 1.00 52.15 H new ATOM 0 HG3 GLN A 15 4.026 -3.648 -6.176 1.00 52.15 H new ATOM 0 HE21 GLN A 15 1.557 -5.829 -7.519 1.00 1.44 H new ATOM 0 HE22 GLN A 15 2.636 -7.206 -7.764 1.00 1.44 H new ATOM 233 N CYS A 16 -0.549 -3.544 -4.504 1.00 33.12 N ATOM 234 CA CYS A 16 -1.858 -3.794 -3.911 1.00 73.23 C ATOM 235 C CYS A 16 -2.259 -5.257 -4.076 1.00 70.12 C ATOM 236 O CYS A 16 -2.499 -5.723 -5.190 1.00 25.42 O ATOM 237 CB CYS A 16 -2.911 -2.890 -4.552 1.00 44.31 C ATOM 238 SG CYS A 16 -2.823 -1.151 -4.017 1.00 45.24 S ATOM 0 H CYS A 16 -0.503 -3.711 -5.509 1.00 33.12 H new ATOM 0 HA CYS A 16 -1.796 -3.570 -2.846 1.00 73.23 H new ATOM 0 HB2 CYS A 16 -2.799 -2.932 -5.635 1.00 44.31 H new ATOM 0 HB3 CYS A 16 -3.901 -3.281 -4.318 1.00 44.31 H new ATOM 242 N GLN A 17 -2.329 -5.975 -2.959 1.00 70.13 N ATOM 243 CA GLN A 17 -2.700 -7.385 -2.981 1.00 52.03 C ATOM 244 C GLN A 17 -3.237 -7.827 -1.624 1.00 62.11 C ATOM 245 O GLN A 17 -3.049 -7.159 -0.608 1.00 3.32 O ATOM 246 CB GLN A 17 -1.497 -8.246 -3.371 1.00 72.13 C ATOM 247 CG GLN A 17 -0.165 -7.525 -3.240 1.00 22.01 C ATOM 248 CD GLN A 17 1.007 -8.376 -3.688 1.00 32.23 C ATOM 249 OE1 GLN A 17 1.452 -9.276 -2.819 1.00 51.04 O flip ATOM 250 NE2 GLN A 17 1.506 -8.227 -4.803 1.00 73.04 N flip ATOM 0 H GLN A 17 -2.134 -5.604 -2.029 1.00 70.13 H new ATOM 0 HA GLN A 17 -3.487 -7.516 -3.724 1.00 52.03 H new ATOM 0 HB2 GLN A 17 -1.481 -9.138 -2.745 1.00 72.13 H new ATOM 0 HB3 GLN A 17 -1.619 -8.582 -4.401 1.00 72.13 H new ATOM 0 HG2 GLN A 17 -0.192 -6.610 -3.832 1.00 22.01 H new ATOM 0 HG3 GLN A 17 -0.018 -7.228 -2.202 1.00 22.01 H new ATOM 0 HE21 GLN A 17 1.132 -7.523 -5.439 1.00 73.04 H new ATOM 0 HE22 GLN A 17 2.294 -8.808 -5.091 1.00 73.04 H new ATOM 257 N PRO A 18 -3.921 -8.980 -1.604 1.00 41.15 N ATOM 258 CA PRO A 18 -4.500 -9.538 -0.378 1.00 62.10 C ATOM 259 C PRO A 18 -3.434 -10.041 0.588 1.00 73.33 C ATOM 260 O PRO A 18 -2.237 -9.881 0.346 1.00 3.15 O ATOM 261 CB PRO A 18 -5.353 -10.701 -0.886 1.00 13.42 C ATOM 262 CG PRO A 18 -4.727 -11.096 -2.178 1.00 73.35 C ATOM 263 CD PRO A 18 -4.184 -9.829 -2.780 1.00 21.14 C ATOM 0 HA PRO A 18 -5.063 -8.793 0.183 1.00 62.10 H new ATOM 0 HB2 PRO A 18 -5.354 -11.529 -0.178 1.00 13.42 H new ATOM 0 HB3 PRO A 18 -6.391 -10.399 -1.025 1.00 13.42 H new ATOM 0 HG2 PRO A 18 -3.932 -11.825 -2.020 1.00 73.35 H new ATOM 0 HG3 PRO A 18 -5.458 -11.560 -2.840 1.00 73.35 H new ATOM 0 HD2 PRO A 18 -3.276 -10.013 -3.354 1.00 21.14 H new ATOM 0 HD3 PRO A 18 -4.901 -9.366 -3.458 1.00 21.14 H new ATOM 268 N ARG A 19 -3.875 -10.651 1.683 1.00 10.14 N ATOM 269 CA ARG A 19 -2.958 -11.178 2.687 1.00 22.12 C ATOM 270 C ARG A 19 -2.477 -12.575 2.305 1.00 55.32 C ATOM 271 O ARG A 19 -1.745 -13.219 3.055 1.00 45.32 O ATOM 272 CB ARG A 19 -3.636 -11.218 4.058 1.00 45.32 C ATOM 273 CG ARG A 19 -4.778 -12.215 4.143 1.00 14.24 C ATOM 274 CD ARG A 19 -5.992 -11.616 4.837 1.00 34.31 C ATOM 275 NE ARG A 19 -6.998 -12.627 5.151 1.00 3.44 N ATOM 276 CZ ARG A 19 -8.046 -12.400 5.935 1.00 73.05 C ATOM 277 NH1 ARG A 19 -8.226 -11.204 6.479 1.00 34.31 N ATOM 278 NH2 ARG A 19 -8.920 -13.372 6.174 1.00 62.23 N ATOM 0 H ARG A 19 -4.862 -10.793 1.898 1.00 10.14 H new ATOM 0 HA ARG A 19 -2.094 -10.515 2.736 1.00 22.12 H new ATOM 0 HB2 ARG A 19 -2.892 -11.465 4.815 1.00 45.32 H new ATOM 0 HB3 ARG A 19 -4.014 -10.224 4.296 1.00 45.32 H new ATOM 0 HG2 ARG A 19 -5.055 -12.539 3.140 1.00 14.24 H new ATOM 0 HG3 ARG A 19 -4.449 -13.101 4.685 1.00 14.24 H new ATOM 0 HD2 ARG A 19 -5.677 -11.121 5.756 1.00 34.31 H new ATOM 0 HD3 ARG A 19 -6.434 -10.851 4.198 1.00 34.31 H new ATOM 0 HE ARG A 19 -6.890 -13.557 4.747 1.00 3.44 H new ATOM 0 HH11 ARG A 19 -7.559 -10.455 6.296 1.00 34.31 H new ATOM 0 HH12 ARG A 19 -9.032 -11.033 7.080 1.00 34.31 H new ATOM 0 HH21 ARG A 19 -8.786 -14.292 5.755 1.00 62.23 H new ATOM 0 HH22 ARG A 19 -9.725 -13.198 6.776 1.00 62.23 H new ATOM 289 N GLY A 20 -2.896 -13.039 1.131 1.00 70.11 N ATOM 290 CA GLY A 20 -2.499 -14.356 0.669 1.00 34.24 C ATOM 291 C GLY A 20 -1.263 -14.315 -0.208 1.00 15.35 C ATOM 292 O GLY A 20 -1.261 -14.856 -1.314 1.00 44.44 O ATOM 0 H GLY A 20 -3.503 -12.526 0.492 1.00 70.11 H new ATOM 0 HA2 GLY A 20 -2.309 -14.997 1.530 1.00 34.24 H new ATOM 0 HA3 GLY A 20 -3.321 -14.805 0.112 1.00 34.24 H new ATOM 296 N ASN A 21 -0.211 -13.673 0.286 1.00 74.14 N ATOM 297 CA ASN A 21 1.036 -13.563 -0.462 1.00 45.31 C ATOM 298 C ASN A 21 2.212 -13.300 0.476 1.00 44.12 C ATOM 299 O ASN A 21 2.052 -12.788 1.583 1.00 4.30 O ATOM 300 CB ASN A 21 0.936 -12.441 -1.498 1.00 72.55 C ATOM 301 CG ASN A 21 -0.048 -11.363 -1.089 1.00 62.24 C ATOM 302 OD1 ASN A 21 -1.207 -11.342 -1.739 1.00 45.01 O flip ATOM 303 ND2 ASN A 21 0.230 -10.559 -0.200 1.00 63.13 N flip ATOM 0 H ASN A 21 -0.196 -13.221 1.200 1.00 74.14 H new ATOM 0 HA ASN A 21 1.207 -14.509 -0.975 1.00 45.31 H new ATOM 0 HB2 ASN A 21 1.920 -11.995 -1.643 1.00 72.55 H new ATOM 0 HB3 ASN A 21 0.632 -12.861 -2.457 1.00 72.55 H new ATOM 0 HD21 ASN A 21 1.132 -10.613 0.272 1.00 63.13 H new ATOM 0 HD22 ASN A 21 -0.442 -9.839 0.065 1.00 63.13 H new ATOM 309 N PRO A 22 3.422 -13.659 0.023 1.00 42.43 N ATOM 310 CA PRO A 22 4.648 -13.471 0.804 1.00 51.11 C ATOM 311 C PRO A 22 5.028 -12.001 0.941 1.00 21.35 C ATOM 312 O PRO A 22 5.848 -11.637 1.784 1.00 60.32 O ATOM 313 CB PRO A 22 5.705 -14.222 -0.008 1.00 72.02 C ATOM 314 CG PRO A 22 5.185 -14.216 -1.405 1.00 13.02 C ATOM 315 CD PRO A 22 3.687 -14.276 -1.288 1.00 72.00 C ATOM 0 HA PRO A 22 4.539 -13.833 1.826 1.00 51.11 H new ATOM 0 HB2 PRO A 22 6.676 -13.730 0.055 1.00 72.02 H new ATOM 0 HB3 PRO A 22 5.838 -15.239 0.360 1.00 72.02 H new ATOM 0 HG2 PRO A 22 5.500 -13.317 -1.935 1.00 13.02 H new ATOM 0 HG3 PRO A 22 5.567 -15.068 -1.968 1.00 13.02 H new ATOM 0 HD2 PRO A 22 3.199 -13.730 -2.095 1.00 72.00 H new ATOM 0 HD3 PRO A 22 3.321 -15.302 -1.331 1.00 72.00 H new ATOM 320 N CYS A 23 4.425 -11.158 0.110 1.00 72.00 N ATOM 321 CA CYS A 23 4.699 -9.726 0.138 1.00 72.42 C ATOM 322 C CYS A 23 4.584 -9.179 1.557 1.00 24.12 C ATOM 323 O CYS A 23 3.823 -9.698 2.375 1.00 61.23 O ATOM 324 CB CYS A 23 3.734 -8.982 -0.787 1.00 32.11 C ATOM 325 SG CYS A 23 4.332 -7.347 -1.325 1.00 12.40 S ATOM 0 H CYS A 23 3.742 -11.442 -0.592 1.00 72.00 H new ATOM 0 HA CYS A 23 5.719 -9.570 -0.212 1.00 72.42 H new ATOM 0 HB2 CYS A 23 3.546 -9.596 -1.668 1.00 32.11 H new ATOM 0 HB3 CYS A 23 2.780 -8.858 -0.275 1.00 32.11 H new ATOM 329 N LEU A 24 5.345 -8.127 1.843 1.00 14.31 N ATOM 330 CA LEU A 24 5.328 -7.508 3.164 1.00 74.14 C ATOM 331 C LEU A 24 4.061 -6.682 3.363 1.00 71.13 C ATOM 332 O LEU A 24 3.227 -6.582 2.464 1.00 12.34 O ATOM 333 CB LEU A 24 6.561 -6.622 3.347 1.00 25.43 C ATOM 334 CG LEU A 24 7.699 -7.219 4.176 1.00 42.12 C ATOM 335 CD1 LEU A 24 8.966 -6.394 4.018 1.00 62.01 C ATOM 336 CD2 LEU A 24 7.302 -7.312 5.642 1.00 11.24 C ATOM 0 H LEU A 24 5.981 -7.686 1.178 1.00 14.31 H new ATOM 0 HA LEU A 24 5.342 -8.302 3.911 1.00 74.14 H new ATOM 0 HB2 LEU A 24 6.951 -6.368 2.361 1.00 25.43 H new ATOM 0 HB3 LEU A 24 6.247 -5.689 3.816 1.00 25.43 H new ATOM 0 HG LEU A 24 7.897 -8.226 3.809 1.00 42.12 H new ATOM 0 HD11 LEU A 24 9.764 -6.835 4.615 1.00 62.01 H new ATOM 0 HD12 LEU A 24 9.263 -6.380 2.969 1.00 62.01 H new ATOM 0 HD13 LEU A 24 8.781 -5.374 4.356 1.00 62.01 H new ATOM 0 HD21 LEU A 24 8.125 -7.739 6.215 1.00 11.24 H new ATOM 0 HD22 LEU A 24 7.074 -6.316 6.021 1.00 11.24 H new ATOM 0 HD23 LEU A 24 6.422 -7.948 5.741 1.00 11.24 H new ATOM 347 N ARG A 25 3.924 -6.092 4.546 1.00 30.22 N ATOM 348 CA ARG A 25 2.761 -5.276 4.863 1.00 10.53 C ATOM 349 C ARG A 25 3.161 -3.820 5.086 1.00 61.02 C ATOM 350 O ARG A 25 4.167 -3.535 5.738 1.00 4.44 O ATOM 351 CB ARG A 25 2.054 -5.818 6.106 1.00 44.54 C ATOM 352 CG ARG A 25 0.559 -5.542 6.126 1.00 32.12 C ATOM 353 CD ARG A 25 0.268 -4.065 6.338 1.00 4.44 C ATOM 354 NE ARG A 25 -0.692 -3.845 7.417 1.00 15.23 N ATOM 355 CZ ARG A 25 -2.003 -4.010 7.280 1.00 72.01 C ATOM 356 NH1 ARG A 25 -2.508 -4.394 6.115 1.00 62.35 N ATOM 357 NH2 ARG A 25 -2.813 -3.791 8.308 1.00 1.33 N ATOM 0 H ARG A 25 4.606 -6.165 5.301 1.00 30.22 H new ATOM 0 HA ARG A 25 2.077 -5.321 4.016 1.00 10.53 H new ATOM 0 HB2 ARG A 25 2.217 -6.894 6.166 1.00 44.54 H new ATOM 0 HB3 ARG A 25 2.508 -5.377 6.993 1.00 44.54 H new ATOM 0 HG2 ARG A 25 0.115 -5.870 5.186 1.00 32.12 H new ATOM 0 HG3 ARG A 25 0.091 -6.124 6.920 1.00 32.12 H new ATOM 0 HD2 ARG A 25 1.197 -3.542 6.567 1.00 4.44 H new ATOM 0 HD3 ARG A 25 -0.120 -3.636 5.414 1.00 4.44 H new ATOM 0 HE ARG A 25 -0.336 -3.548 8.326 1.00 15.23 H new ATOM 0 HH11 ARG A 25 -1.889 -4.563 5.322 1.00 62.35 H new ATOM 0 HH12 ARG A 25 -3.515 -4.520 6.012 1.00 62.35 H new ATOM 0 HH21 ARG A 25 -2.429 -3.495 9.206 1.00 1.33 H new ATOM 0 HH22 ARG A 25 -3.819 -3.918 8.201 1.00 1.33 H new ATOM 368 N LEU A 26 2.370 -2.903 4.540 1.00 25.31 N ATOM 369 CA LEU A 26 2.643 -1.477 4.679 1.00 20.02 C ATOM 370 C LEU A 26 1.477 -0.763 5.357 1.00 70.31 C ATOM 371 O LEU A 26 1.569 -0.372 6.521 1.00 12.20 O ATOM 372 CB LEU A 26 2.910 -0.852 3.309 1.00 50.12 C ATOM 373 CG LEU A 26 4.375 -0.788 2.874 1.00 54.41 C ATOM 374 CD1 LEU A 26 4.498 -1.034 1.378 1.00 71.54 C ATOM 375 CD2 LEU A 26 4.984 0.554 3.248 1.00 5.44 C ATOM 0 H LEU A 26 1.535 -3.121 3.997 1.00 25.31 H new ATOM 0 HA LEU A 26 3.529 -1.362 5.303 1.00 20.02 H new ATOM 0 HB2 LEU A 26 2.354 -1.416 2.560 1.00 50.12 H new ATOM 0 HB3 LEU A 26 2.507 0.161 3.309 1.00 50.12 H new ATOM 0 HG LEU A 26 4.924 -1.571 3.397 1.00 54.41 H new ATOM 0 HD11 LEU A 26 5.547 -0.985 1.086 1.00 71.54 H new ATOM 0 HD12 LEU A 26 4.100 -2.020 1.137 1.00 71.54 H new ATOM 0 HD13 LEU A 26 3.935 -0.274 0.837 1.00 71.54 H new ATOM 0 HD21 LEU A 26 6.026 0.582 2.931 1.00 5.44 H new ATOM 0 HD22 LEU A 26 4.433 1.354 2.754 1.00 5.44 H new ATOM 0 HD23 LEU A 26 4.930 0.690 4.328 1.00 5.44 H new ATOM 386 N ARG A 27 0.382 -0.601 4.622 1.00 65.34 N ATOM 387 CA ARG A 27 -0.802 0.065 5.153 1.00 51.21 C ATOM 388 C ARG A 27 -2.043 -0.312 4.350 1.00 32.44 C ATOM 389 O ARG A 27 -1.979 -1.139 3.442 1.00 14.03 O ATOM 390 CB ARG A 27 -0.612 1.583 5.135 1.00 23.23 C ATOM 391 CG ARG A 27 0.123 2.119 6.354 1.00 1.32 C ATOM 392 CD ARG A 27 1.561 2.480 6.023 1.00 64.43 C ATOM 393 NE ARG A 27 2.405 2.518 7.215 1.00 63.42 N ATOM 394 CZ ARG A 27 3.719 2.707 7.180 1.00 23.15 C ATOM 395 NH1 ARG A 27 4.337 2.873 6.019 1.00 72.02 N ATOM 396 NH2 ARG A 27 4.418 2.728 8.308 1.00 21.02 N ATOM 0 H ARG A 27 0.290 -0.921 3.658 1.00 65.34 H new ATOM 0 HA ARG A 27 -0.942 -0.264 6.183 1.00 51.21 H new ATOM 0 HB2 ARG A 27 -0.060 1.861 4.237 1.00 23.23 H new ATOM 0 HB3 ARG A 27 -1.589 2.062 5.070 1.00 23.23 H new ATOM 0 HG2 ARG A 27 -0.396 2.999 6.735 1.00 1.32 H new ATOM 0 HG3 ARG A 27 0.108 1.371 7.147 1.00 1.32 H new ATOM 0 HD2 ARG A 27 1.964 1.754 5.317 1.00 64.43 H new ATOM 0 HD3 ARG A 27 1.586 3.452 5.530 1.00 64.43 H new ATOM 0 HE ARG A 27 1.960 2.392 8.124 1.00 63.42 H new ATOM 0 HH11 ARG A 27 3.803 2.856 5.150 1.00 72.02 H new ATOM 0 HH12 ARG A 27 5.346 3.018 5.995 1.00 72.02 H new ATOM 0 HH21 ARG A 27 3.946 2.599 9.203 1.00 21.02 H new ATOM 0 HH22 ARG A 27 5.427 2.873 8.280 1.00 21.02 H new ATOM 407 N GLY A 28 -3.173 0.300 4.694 1.00 45.11 N ATOM 408 CA GLY A 28 -4.412 0.016 3.995 1.00 35.12 C ATOM 409 C GLY A 28 -4.650 0.953 2.829 1.00 63.21 C ATOM 410 O GLY A 28 -5.788 1.160 2.411 1.00 53.02 O ATOM 0 H GLY A 28 -3.252 0.987 5.444 1.00 45.11 H new ATOM 0 HA2 GLY A 28 -4.393 -1.012 3.633 1.00 35.12 H new ATOM 0 HA3 GLY A 28 -5.245 0.092 4.694 1.00 35.12 H new ATOM 414 N ALA A 29 -3.572 1.525 2.301 1.00 11.14 N ATOM 415 CA ALA A 29 -3.669 2.445 1.176 1.00 25.53 C ATOM 416 C ALA A 29 -3.887 1.692 -0.133 1.00 11.34 C ATOM 417 O ALA A 29 -3.082 1.787 -1.058 1.00 2.14 O ATOM 418 CB ALA A 29 -2.415 3.305 1.088 1.00 52.04 C ATOM 0 H ALA A 29 -2.621 1.367 2.635 1.00 11.14 H new ATOM 0 HA ALA A 29 -4.531 3.092 1.341 1.00 25.53 H new ATOM 0 HB1 ALA A 29 -2.501 3.988 0.243 1.00 52.04 H new ATOM 0 HB2 ALA A 29 -2.302 3.878 2.008 1.00 52.04 H new ATOM 0 HB3 ALA A 29 -1.544 2.665 0.950 1.00 52.04 H new ATOM 424 N CYS A 30 -4.983 0.942 -0.201 1.00 60.22 N ATOM 425 CA CYS A 30 -5.309 0.172 -1.395 1.00 31.51 C ATOM 426 C CYS A 30 -6.814 -0.045 -1.508 1.00 41.44 C ATOM 427 O CYS A 30 -7.561 0.095 -0.540 1.00 23.14 O ATOM 428 CB CYS A 30 -4.588 -1.178 -1.368 1.00 60.23 C ATOM 429 SG CYS A 30 -2.911 -1.139 -2.076 1.00 71.41 S ATOM 0 H CYS A 30 -5.660 0.852 0.557 1.00 60.22 H new ATOM 0 HA CYS A 30 -4.975 0.738 -2.265 1.00 31.51 H new ATOM 0 HB2 CYS A 30 -4.527 -1.525 -0.336 1.00 60.23 H new ATOM 0 HB3 CYS A 30 -5.185 -1.908 -1.915 1.00 60.23 H new ATOM 433 N PRO A 31 -7.272 -0.397 -2.719 1.00 43.43 N ATOM 434 CA PRO A 31 -8.692 -0.641 -2.988 1.00 54.11 C ATOM 435 C PRO A 31 -9.197 -1.915 -2.321 1.00 1.21 C ATOM 436 O PRO A 31 -8.416 -2.806 -1.991 1.00 71.51 O ATOM 437 CB PRO A 31 -8.746 -0.777 -4.512 1.00 55.54 C ATOM 438 CG PRO A 31 -7.379 -1.224 -4.900 1.00 1.10 C ATOM 439 CD PRO A 31 -6.439 -0.581 -3.919 1.00 63.11 C ATOM 0 HA PRO A 31 -9.324 0.155 -2.595 1.00 54.11 H new ATOM 0 HB2 PRO A 31 -9.501 -1.501 -4.819 1.00 55.54 H new ATOM 0 HB3 PRO A 31 -9.002 0.171 -4.985 1.00 55.54 H new ATOM 0 HG2 PRO A 31 -7.299 -2.310 -4.863 1.00 1.10 H new ATOM 0 HG3 PRO A 31 -7.145 -0.922 -5.921 1.00 1.10 H new ATOM 0 HD2 PRO A 31 -5.576 -1.214 -3.716 1.00 63.11 H new ATOM 0 HD3 PRO A 31 -6.057 0.369 -4.292 1.00 63.11 H new ATOM 444 N ARG A 32 -10.510 -1.994 -2.124 1.00 12.12 N ATOM 445 CA ARG A 32 -11.119 -3.160 -1.496 1.00 24.25 C ATOM 446 C ARG A 32 -10.644 -4.448 -2.161 1.00 24.33 C ATOM 447 O ARG A 32 -10.433 -4.490 -3.373 1.00 23.53 O ATOM 448 CB ARG A 32 -12.643 -3.066 -1.568 1.00 15.43 C ATOM 449 CG ARG A 32 -13.194 -1.723 -1.120 1.00 11.51 C ATOM 450 CD ARG A 32 -13.575 -0.853 -2.308 1.00 43.41 C ATOM 451 NE ARG A 32 -14.925 -1.142 -2.788 1.00 45.31 N ATOM 452 CZ ARG A 32 -16.025 -0.665 -2.216 1.00 41.31 C ATOM 453 NH1 ARG A 32 -15.936 0.120 -1.152 1.00 51.31 N ATOM 454 NH2 ARG A 32 -17.216 -0.971 -2.711 1.00 50.43 N ATOM 0 H ARG A 32 -11.171 -1.265 -2.390 1.00 12.12 H new ATOM 0 HA ARG A 32 -10.813 -3.179 -0.450 1.00 24.25 H new ATOM 0 HB2 ARG A 32 -12.962 -3.256 -2.593 1.00 15.43 H new ATOM 0 HB3 ARG A 32 -13.076 -3.851 -0.949 1.00 15.43 H new ATOM 0 HG2 ARG A 32 -14.068 -1.880 -0.487 1.00 11.51 H new ATOM 0 HG3 ARG A 32 -12.450 -1.207 -0.514 1.00 11.51 H new ATOM 0 HD2 ARG A 32 -13.508 0.197 -2.024 1.00 43.41 H new ATOM 0 HD3 ARG A 32 -12.861 -1.011 -3.117 1.00 43.41 H new ATOM 0 HE ARG A 32 -15.028 -1.742 -3.606 1.00 45.31 H new ATOM 0 HH11 ARG A 32 -15.021 0.360 -0.770 1.00 51.31 H new ATOM 0 HH12 ARG A 32 -16.782 0.485 -0.715 1.00 51.31 H new ATOM 0 HH21 ARG A 32 -17.288 -1.573 -3.531 1.00 50.43 H new ATOM 0 HH22 ARG A 32 -18.060 -0.605 -2.272 1.00 50.43 H new ATOM 465 N GLY A 33 -10.480 -5.496 -1.360 1.00 61.20 N ATOM 466 CA GLY A 33 -10.030 -6.771 -1.891 1.00 4.35 C ATOM 467 C GLY A 33 -8.520 -6.867 -1.966 1.00 61.44 C ATOM 468 O GLY A 33 -7.974 -7.916 -2.308 1.00 70.11 O ATOM 0 H GLY A 33 -10.650 -5.486 -0.354 1.00 61.20 H new ATOM 0 HA2 GLY A 33 -10.412 -7.577 -1.264 1.00 4.35 H new ATOM 0 HA3 GLY A 33 -10.450 -6.915 -2.886 1.00 4.35 H new ATOM 472 N SER A 34 -7.841 -5.769 -1.651 1.00 23.13 N ATOM 473 CA SER A 34 -6.384 -5.731 -1.690 1.00 15.43 C ATOM 474 C SER A 34 -5.834 -4.802 -0.613 1.00 63.03 C ATOM 475 O SER A 34 -6.576 -4.026 -0.009 1.00 72.11 O ATOM 476 CB SER A 34 -5.901 -5.276 -3.069 1.00 50.34 C ATOM 477 OG SER A 34 -6.981 -4.799 -3.855 1.00 62.31 O ATOM 0 H SER A 34 -8.277 -4.892 -1.365 1.00 23.13 H new ATOM 0 HA SER A 34 -6.014 -6.738 -1.498 1.00 15.43 H new ATOM 0 HB2 SER A 34 -5.154 -4.490 -2.955 1.00 50.34 H new ATOM 0 HB3 SER A 34 -5.414 -6.107 -3.580 1.00 50.34 H new ATOM 0 HG SER A 34 -7.415 -4.051 -3.394 1.00 62.31 H new ATOM 482 N ARG A 35 -4.529 -4.885 -0.379 1.00 4.13 N ATOM 483 CA ARG A 35 -3.879 -4.052 0.627 1.00 71.32 C ATOM 484 C ARG A 35 -2.490 -3.623 0.162 1.00 40.10 C ATOM 485 O ARG A 35 -1.877 -4.277 -0.682 1.00 24.42 O ATOM 486 CB ARG A 35 -3.774 -4.805 1.954 1.00 52.11 C ATOM 487 CG ARG A 35 -2.601 -5.771 2.015 1.00 50.00 C ATOM 488 CD ARG A 35 -3.035 -7.146 2.499 1.00 65.01 C ATOM 489 NE ARG A 35 -2.865 -7.297 3.941 1.00 63.42 N ATOM 490 CZ ARG A 35 -1.706 -7.596 4.517 1.00 63.41 C ATOM 491 NH1 ARG A 35 -0.620 -7.773 3.777 1.00 53.23 N ATOM 492 NH2 ARG A 35 -1.630 -7.717 5.836 1.00 63.41 N ATOM 0 H ARG A 35 -3.901 -5.520 -0.871 1.00 4.13 H new ATOM 0 HA ARG A 35 -4.487 -3.159 0.771 1.00 71.32 H new ATOM 0 HB2 ARG A 35 -3.682 -4.083 2.765 1.00 52.11 H new ATOM 0 HB3 ARG A 35 -4.698 -5.358 2.123 1.00 52.11 H new ATOM 0 HG2 ARG A 35 -2.148 -5.858 1.027 1.00 50.00 H new ATOM 0 HG3 ARG A 35 -1.836 -5.374 2.682 1.00 50.00 H new ATOM 0 HD2 ARG A 35 -4.081 -7.309 2.238 1.00 65.01 H new ATOM 0 HD3 ARG A 35 -2.455 -7.912 1.983 1.00 65.01 H new ATOM 0 HE ARG A 35 -3.681 -7.166 4.539 1.00 63.42 H new ATOM 0 HH11 ARG A 35 -0.673 -7.680 2.763 1.00 53.23 H new ATOM 0 HH12 ARG A 35 0.269 -8.002 4.222 1.00 53.23 H new ATOM 0 HH21 ARG A 35 -2.462 -7.580 6.409 1.00 63.41 H new ATOM 0 HH22 ARG A 35 -0.739 -7.947 6.277 1.00 63.41 H new ATOM 503 N CYS A 36 -2.001 -2.520 0.717 1.00 74.35 N ATOM 504 CA CYS A 36 -0.685 -2.002 0.359 1.00 12.42 C ATOM 505 C CYS A 36 0.420 -2.908 0.893 1.00 52.32 C ATOM 506 O CYS A 36 0.719 -2.903 2.088 1.00 21.33 O ATOM 507 CB CYS A 36 -0.507 -0.584 0.906 1.00 12.21 C ATOM 508 SG CYS A 36 0.851 0.347 0.128 1.00 54.14 S ATOM 0 H CYS A 36 -2.496 -1.967 1.417 1.00 74.35 H new ATOM 0 HA CYS A 36 -0.615 -1.977 -0.728 1.00 12.42 H new ATOM 0 HB2 CYS A 36 -1.437 -0.033 0.767 1.00 12.21 H new ATOM 0 HB3 CYS A 36 -0.327 -0.640 1.980 1.00 12.21 H new ATOM 512 N CYS A 37 1.023 -3.684 0.000 1.00 75.12 N ATOM 513 CA CYS A 37 2.094 -4.598 0.381 1.00 61.55 C ATOM 514 C CYS A 37 3.452 -4.057 -0.064 1.00 2.51 C ATOM 515 O CYS A 37 3.561 -3.402 -1.100 1.00 72.32 O ATOM 516 CB CYS A 37 1.859 -5.979 -0.234 1.00 1.23 C ATOM 517 SG CYS A 37 2.651 -6.218 -1.857 1.00 3.34 S ATOM 0 H CYS A 37 0.789 -3.699 -0.993 1.00 75.12 H new ATOM 0 HA CYS A 37 2.093 -4.687 1.467 1.00 61.55 H new ATOM 0 HB2 CYS A 37 2.230 -6.739 0.454 1.00 1.23 H new ATOM 0 HB3 CYS A 37 0.786 -6.140 -0.339 1.00 1.23 H new ATOM 521 N MET A 38 4.481 -4.337 0.728 1.00 35.15 N ATOM 522 CA MET A 38 5.831 -3.880 0.416 1.00 33.44 C ATOM 523 C MET A 38 6.609 -4.957 -0.335 1.00 44.21 C ATOM 524 O MET A 38 6.751 -6.089 0.126 1.00 72.11 O ATOM 525 CB MET A 38 6.573 -3.501 1.699 1.00 63.32 C ATOM 526 CG MET A 38 7.769 -2.594 1.464 1.00 73.44 C ATOM 527 SD MET A 38 7.871 -1.251 2.663 1.00 61.04 S ATOM 528 CE MET A 38 9.391 -1.670 3.512 1.00 1.44 C ATOM 0 H MET A 38 4.407 -4.877 1.590 1.00 35.15 H new ATOM 0 HA MET A 38 5.752 -3.001 -0.223 1.00 33.44 H new ATOM 0 HB2 MET A 38 5.879 -3.005 2.377 1.00 63.32 H new ATOM 0 HB3 MET A 38 6.909 -4.411 2.197 1.00 63.32 H new ATOM 0 HG2 MET A 38 8.683 -3.186 1.509 1.00 73.44 H new ATOM 0 HG3 MET A 38 7.710 -2.175 0.459 1.00 73.44 H new ATOM 0 HE1 MET A 38 9.591 -0.930 4.286 1.00 1.44 H new ATOM 0 HE2 MET A 38 9.293 -2.655 3.968 1.00 1.44 H new ATOM 0 HE3 MET A 38 10.215 -1.681 2.799 1.00 1.44 H new ATOM 536 N PRO A 39 7.123 -4.597 -1.520 1.00 24.13 N ATOM 537 CA PRO A 39 7.895 -5.517 -2.361 1.00 64.43 C ATOM 538 C PRO A 39 9.256 -5.848 -1.759 1.00 31.52 C ATOM 539 O PRO A 39 9.589 -5.397 -0.661 1.00 13.03 O ATOM 540 CB PRO A 39 8.063 -4.745 -3.672 1.00 23.41 C ATOM 541 CG PRO A 39 7.960 -3.311 -3.282 1.00 23.23 C ATOM 542 CD PRO A 39 6.993 -3.263 -2.132 1.00 22.22 C ATOM 0 HA PRO A 39 7.395 -6.478 -2.479 1.00 64.43 H new ATOM 0 HB2 PRO A 39 9.024 -4.961 -4.138 1.00 23.41 H new ATOM 0 HB3 PRO A 39 7.291 -5.016 -4.393 1.00 23.41 H new ATOM 0 HG2 PRO A 39 8.933 -2.915 -2.991 1.00 23.23 H new ATOM 0 HG3 PRO A 39 7.606 -2.704 -4.115 1.00 23.23 H new ATOM 0 HD2 PRO A 39 7.246 -2.471 -1.427 1.00 22.22 H new ATOM 0 HD3 PRO A 39 5.974 -3.074 -2.471 1.00 22.22 H new ATOM 547 N THR A 40 10.042 -6.637 -2.482 1.00 74.55 N ATOM 548 CA THR A 40 11.368 -7.029 -2.020 1.00 51.34 C ATOM 549 C THR A 40 12.442 -6.098 -2.573 1.00 0.32 C ATOM 550 O THR A 40 13.159 -6.448 -3.510 1.00 54.32 O ATOM 551 CB THR A 40 11.700 -8.477 -2.429 1.00 62.50 C ATOM 552 OG1 THR A 40 11.026 -8.809 -3.647 1.00 74.21 O ATOM 553 CG2 THR A 40 11.297 -9.454 -1.335 1.00 41.34 C ATOM 0 H THR A 40 9.783 -7.018 -3.392 1.00 74.55 H new ATOM 0 HA THR A 40 11.356 -6.959 -0.932 1.00 51.34 H new ATOM 0 HB THR A 40 12.777 -8.551 -2.580 1.00 62.50 H new ATOM 0 HG1 THR A 40 11.244 -9.730 -3.901 1.00 74.21 H new ATOM 0 HG21 THR A 40 11.541 -10.470 -1.646 1.00 41.34 H new ATOM 0 HG22 THR A 40 11.836 -9.216 -0.418 1.00 41.34 H new ATOM 0 HG23 THR A 40 10.225 -9.377 -1.156 1.00 41.34 H new ATOM 561 N VAL A 41 12.547 -4.911 -1.986 1.00 24.23 N ATOM 562 CA VAL A 41 13.535 -3.929 -2.419 1.00 41.13 C ATOM 563 C VAL A 41 14.369 -3.433 -1.244 1.00 14.21 C ATOM 564 O VAL A 41 14.152 -3.837 -0.100 1.00 61.24 O ATOM 565 CB VAL A 41 12.865 -2.723 -3.104 1.00 10.03 C ATOM 566 CG1 VAL A 41 12.276 -3.130 -4.446 1.00 73.43 C ATOM 567 CG2 VAL A 41 11.794 -2.127 -2.202 1.00 43.24 C ATOM 0 H VAL A 41 11.961 -4.605 -1.209 1.00 24.23 H new ATOM 0 HA VAL A 41 14.185 -4.430 -3.136 1.00 41.13 H new ATOM 0 HB VAL A 41 13.624 -1.961 -3.283 1.00 10.03 H new ATOM 0 HG11 VAL A 41 11.807 -2.265 -4.915 1.00 73.43 H new ATOM 0 HG12 VAL A 41 13.069 -3.508 -5.092 1.00 73.43 H new ATOM 0 HG13 VAL A 41 11.529 -3.910 -4.294 1.00 73.43 H new ATOM 0 HG21 VAL A 41 11.330 -1.276 -2.701 1.00 43.24 H new ATOM 0 HG22 VAL A 41 11.036 -2.881 -1.991 1.00 43.24 H new ATOM 0 HG23 VAL A 41 12.248 -1.797 -1.268 1.00 43.24 H new ATOM 577 N ALA A 42 15.323 -2.554 -1.531 1.00 44.31 N ATOM 578 CA ALA A 42 16.188 -1.999 -0.496 1.00 61.40 C ATOM 579 C ALA A 42 16.311 -0.486 -0.636 1.00 1.43 C ATOM 580 O ALA A 42 16.797 0.016 -1.650 1.00 20.15 O ATOM 581 CB ALA A 42 17.562 -2.651 -0.554 1.00 63.11 C ATOM 0 H ALA A 42 15.517 -2.210 -2.472 1.00 44.31 H new ATOM 0 HA ALA A 42 15.737 -2.211 0.473 1.00 61.40 H new ATOM 0 HB1 ALA A 42 18.198 -2.228 0.223 1.00 63.11 H new ATOM 0 HB2 ALA A 42 17.462 -3.725 -0.397 1.00 63.11 H new ATOM 0 HB3 ALA A 42 18.011 -2.467 -1.530 1.00 63.11 H new ATOM 587 N ALA A 43 15.868 0.236 0.387 1.00 54.13 N ATOM 588 CA ALA A 43 15.930 1.692 0.377 1.00 22.15 C ATOM 589 C ALA A 43 15.940 2.250 1.798 1.00 52.35 C ATOM 590 O ALA A 43 15.156 3.139 2.132 1.00 21.31 O ATOM 591 CB ALA A 43 14.760 2.266 -0.408 1.00 24.13 C ATOM 0 H ALA A 43 15.462 -0.163 1.233 1.00 54.13 H new ATOM 0 HA ALA A 43 16.859 1.988 -0.110 1.00 22.15 H new ATOM 0 HB1 ALA A 43 14.820 3.354 -0.407 1.00 24.13 H new ATOM 0 HB2 ALA A 43 14.797 1.902 -1.435 1.00 24.13 H new ATOM 0 HB3 ALA A 43 13.824 1.954 0.054 1.00 24.13 H new ATOM 597 N HIS A 44 16.833 1.723 2.630 1.00 54.32 N ATOM 598 CA HIS A 44 16.944 2.168 4.013 1.00 23.24 C ATOM 599 C HIS A 44 17.554 3.565 4.087 1.00 13.03 C ATOM 600 O HIS A 44 16.869 4.535 4.414 1.00 73.43 O ATOM 601 CB HIS A 44 17.792 1.186 4.821 1.00 52.32 C ATOM 602 CG HIS A 44 16.995 0.352 5.778 1.00 25.20 C ATOM 603 ND1 HIS A 44 15.889 -0.378 5.401 1.00 0.41 N ATOM 604 CD2 HIS A 44 17.154 0.136 7.106 1.00 41.24 C ATOM 605 CE1 HIS A 44 15.399 -1.006 6.454 1.00 75.03 C ATOM 606 NE2 HIS A 44 16.147 -0.712 7.501 1.00 31.54 N ATOM 0 H HIS A 44 17.490 0.987 2.370 1.00 54.32 H new ATOM 0 HA HIS A 44 15.941 2.205 4.438 1.00 23.24 H new ATOM 0 HB2 HIS A 44 18.324 0.528 4.134 1.00 52.32 H new ATOM 0 HB3 HIS A 44 18.546 1.742 5.378 1.00 52.32 H new ATOM 0 HD2 HIS A 44 17.927 0.552 7.736 1.00 41.24 H new ATOM 0 HE1 HIS A 44 14.533 -1.651 6.458 1.00 75.03 H new ATOM 0 HE2 HIS A 44 16.001 -1.058 8.449 1.00 31.54 H new TER 613 HIS A 44