USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.897 X(o=-0.9,f=-0.78) USER MOD Single : A 15 GLN : amide:sc= -0.153 K(o=-0.15,f=-1.8!) USER MOD Single : A 17 GLN : amide:sc= -0.128 K(o=-0.13,f=-0.82) USER MOD Single : A 21 ASN : amide:sc= -1.78 K(o=-1.8,f=-0.99) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.0162 USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=-0.0031) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.755 7.050 -1.454 1.00 43.24 N ATOM 2 CA ARG A 1 -7.002 8.163 -2.022 1.00 75.40 C ATOM 3 C ARG A 1 -5.986 7.666 -3.045 1.00 54.43 C ATOM 4 O ARG A 1 -5.151 6.814 -2.742 1.00 42.11 O ATOM 5 CB ARG A 1 -6.289 8.941 -0.915 1.00 2.03 C ATOM 6 CG ARG A 1 -6.123 10.421 -1.219 1.00 55.45 C ATOM 7 CD ARG A 1 -6.263 11.268 0.036 1.00 62.31 C ATOM 8 NE ARG A 1 -7.634 11.279 0.539 1.00 12.14 N ATOM 9 CZ ARG A 1 -8.028 12.002 1.581 1.00 22.11 C ATOM 10 NH1 ARG A 1 -7.160 12.768 2.227 1.00 21.04 N ATOM 11 NH2 ARG A 1 -9.293 11.960 1.980 1.00 73.32 N ATOM 0 H1 ARG A 1 -8.440 7.412 -0.761 1.00 43.24 H new ATOM 0 H2 ARG A 1 -8.261 6.550 -2.213 1.00 43.24 H new ATOM 0 H3 ARG A 1 -7.101 6.393 -0.983 1.00 43.24 H new ATOM 0 HA ARG A 1 -7.705 8.825 -2.527 1.00 75.40 H new ATOM 0 HB2 ARG A 1 -6.849 8.830 0.014 1.00 2.03 H new ATOM 0 HB3 ARG A 1 -5.306 8.501 -0.749 1.00 2.03 H new ATOM 0 HG2 ARG A 1 -5.145 10.594 -1.668 1.00 55.45 H new ATOM 0 HG3 ARG A 1 -6.869 10.729 -1.952 1.00 55.45 H new ATOM 0 HD2 ARG A 1 -5.597 10.884 0.808 1.00 62.31 H new ATOM 0 HD3 ARG A 1 -5.947 12.289 -0.179 1.00 62.31 H new ATOM 0 HE ARG A 1 -8.327 10.700 0.064 1.00 12.14 H new ATOM 0 HH11 ARG A 1 -6.187 12.803 1.924 1.00 21.04 H new ATOM 0 HH12 ARG A 1 -7.466 13.322 3.027 1.00 21.04 H new ATOM 0 HH21 ARG A 1 -9.964 11.372 1.486 1.00 73.32 H new ATOM 0 HH22 ARG A 1 -9.594 12.516 2.780 1.00 73.32 H new ATOM 22 N ARG A 2 -6.064 8.205 -4.259 1.00 21.35 N ATOM 23 CA ARG A 2 -5.152 7.815 -5.327 1.00 4.32 C ATOM 24 C ARG A 2 -4.408 9.029 -5.875 1.00 71.42 C ATOM 25 O ARG A 2 -4.898 9.719 -6.769 1.00 34.01 O ATOM 26 CB ARG A 2 -5.921 7.123 -6.454 1.00 71.52 C ATOM 27 CG ARG A 2 -5.060 6.193 -7.294 1.00 20.02 C ATOM 28 CD ARG A 2 -5.365 6.339 -8.776 1.00 44.22 C ATOM 29 NE ARG A 2 -4.673 5.336 -9.580 1.00 34.11 N ATOM 30 CZ ARG A 2 -4.893 5.153 -10.877 1.00 63.45 C ATOM 31 NH1 ARG A 2 -5.781 5.902 -11.515 1.00 21.44 N ATOM 32 NH2 ARG A 2 -4.223 4.218 -11.539 1.00 55.22 N ATOM 0 H ARG A 2 -6.749 8.912 -4.526 1.00 21.35 H new ATOM 0 HA ARG A 2 -4.422 7.119 -4.913 1.00 4.32 H new ATOM 0 HB2 ARG A 2 -6.745 6.553 -6.024 1.00 71.52 H new ATOM 0 HB3 ARG A 2 -6.361 7.881 -7.102 1.00 71.52 H new ATOM 0 HG2 ARG A 2 -4.007 6.410 -7.115 1.00 20.02 H new ATOM 0 HG3 ARG A 2 -5.230 5.161 -6.986 1.00 20.02 H new ATOM 0 HD2 ARG A 2 -6.440 6.252 -8.935 1.00 44.22 H new ATOM 0 HD3 ARG A 2 -5.073 7.335 -9.109 1.00 44.22 H new ATOM 0 HE ARG A 2 -3.982 4.743 -9.120 1.00 34.11 H new ATOM 0 HH11 ARG A 2 -6.298 6.622 -11.010 1.00 21.44 H new ATOM 0 HH12 ARG A 2 -5.947 5.759 -12.511 1.00 21.44 H new ATOM 0 HH21 ARG A 2 -3.539 3.639 -11.052 1.00 55.22 H new ATOM 0 HH22 ARG A 2 -4.392 4.078 -12.535 1.00 55.22 H new ATOM 43 N ARG A 3 -3.220 9.284 -5.333 1.00 54.32 N ATOM 44 CA ARG A 3 -2.410 10.415 -5.766 1.00 72.42 C ATOM 45 C ARG A 3 -3.177 11.724 -5.616 1.00 43.30 C ATOM 46 O ARG A 3 -3.905 12.137 -6.520 1.00 22.12 O ATOM 47 CB ARG A 3 -1.976 10.231 -7.222 1.00 74.15 C ATOM 48 CG ARG A 3 -0.480 10.021 -7.390 1.00 42.01 C ATOM 49 CD ARG A 3 -0.178 8.761 -8.184 1.00 14.23 C ATOM 50 NE ARG A 3 1.256 8.535 -8.332 1.00 65.03 N ATOM 51 CZ ARG A 3 1.778 7.628 -9.147 1.00 74.30 C ATOM 52 NH1 ARG A 3 0.987 6.862 -9.887 1.00 31.01 N ATOM 53 NH2 ARG A 3 3.095 7.481 -9.226 1.00 64.03 N ATOM 0 H ARG A 3 -2.799 8.722 -4.594 1.00 54.32 H new ATOM 0 HA ARG A 3 -1.525 10.458 -5.132 1.00 72.42 H new ATOM 0 HB2 ARG A 3 -2.504 9.376 -7.644 1.00 74.15 H new ATOM 0 HB3 ARG A 3 -2.278 11.107 -7.796 1.00 74.15 H new ATOM 0 HG2 ARG A 3 -0.045 10.883 -7.896 1.00 42.01 H new ATOM 0 HG3 ARG A 3 -0.009 9.956 -6.409 1.00 42.01 H new ATOM 0 HD2 ARG A 3 -0.630 7.903 -7.687 1.00 14.23 H new ATOM 0 HD3 ARG A 3 -0.636 8.836 -9.170 1.00 14.23 H new ATOM 0 HE ARG A 3 1.893 9.107 -7.777 1.00 65.03 H new ATOM 0 HH11 ARG A 3 -0.026 6.970 -9.830 1.00 31.01 H new ATOM 0 HH12 ARG A 3 1.392 6.165 -10.513 1.00 31.01 H new ATOM 0 HH21 ARG A 3 3.708 8.066 -8.659 1.00 64.03 H new ATOM 0 HH22 ARG A 3 3.493 6.783 -9.854 1.00 64.03 H new ATOM 64 N ARG A 4 -3.012 12.373 -4.467 1.00 52.15 N ATOM 65 CA ARG A 4 -3.689 13.634 -4.197 1.00 41.32 C ATOM 66 C ARG A 4 -3.006 14.387 -3.060 1.00 10.44 C ATOM 67 O ARG A 4 -2.624 15.548 -3.212 1.00 3.14 O ATOM 68 CB ARG A 4 -5.157 13.383 -3.846 1.00 53.51 C ATOM 69 CG ARG A 4 -5.984 14.655 -3.736 1.00 74.22 C ATOM 70 CD ARG A 4 -6.441 15.143 -5.102 1.00 34.53 C ATOM 71 NE ARG A 4 -5.629 16.254 -5.587 1.00 62.24 N ATOM 72 CZ ARG A 4 -5.803 17.514 -5.206 1.00 22.43 C ATOM 73 NH1 ARG A 4 -6.757 17.821 -4.340 1.00 12.34 N ATOM 74 NH2 ARG A 4 -5.021 18.470 -5.693 1.00 54.54 N ATOM 0 H ARG A 4 -2.414 12.045 -3.708 1.00 52.15 H new ATOM 0 HA ARG A 4 -3.636 14.246 -5.098 1.00 41.32 H new ATOM 0 HB2 ARG A 4 -5.598 12.738 -4.606 1.00 53.51 H new ATOM 0 HB3 ARG A 4 -5.208 12.843 -2.900 1.00 53.51 H new ATOM 0 HG2 ARG A 4 -6.853 14.471 -3.105 1.00 74.22 H new ATOM 0 HG3 ARG A 4 -5.395 15.432 -3.249 1.00 74.22 H new ATOM 0 HD2 ARG A 4 -6.392 14.320 -5.815 1.00 34.53 H new ATOM 0 HD3 ARG A 4 -7.484 15.454 -5.045 1.00 34.53 H new ATOM 0 HE ARG A 4 -4.886 16.051 -6.256 1.00 62.24 H new ATOM 0 HH11 ARG A 4 -7.360 17.089 -3.964 1.00 12.34 H new ATOM 0 HH12 ARG A 4 -6.889 18.790 -4.049 1.00 12.34 H new ATOM 0 HH21 ARG A 4 -4.286 18.237 -6.360 1.00 54.54 H new ATOM 0 HH22 ARG A 4 -5.155 19.438 -5.400 1.00 54.54 H new ATOM 85 N ARG A 5 -2.856 13.718 -1.921 1.00 24.22 N ATOM 86 CA ARG A 5 -2.218 14.324 -0.758 1.00 40.11 C ATOM 87 C ARG A 5 -0.983 13.533 -0.339 1.00 52.13 C ATOM 88 O ARG A 5 -0.655 13.455 0.845 1.00 62.32 O ATOM 89 CB ARG A 5 -3.206 14.401 0.408 1.00 43.43 C ATOM 90 CG ARG A 5 -2.943 15.562 1.353 1.00 2.51 C ATOM 91 CD ARG A 5 -4.236 16.247 1.768 1.00 0.34 C ATOM 92 NE ARG A 5 -4.910 16.877 0.636 1.00 21.34 N ATOM 93 CZ ARG A 5 -6.039 17.567 0.744 1.00 43.31 C ATOM 94 NH1 ARG A 5 -6.619 17.716 1.928 1.00 63.23 N ATOM 95 NH2 ARG A 5 -6.591 18.111 -0.333 1.00 0.14 N ATOM 0 H ARG A 5 -3.167 12.757 -1.779 1.00 24.22 H new ATOM 0 HA ARG A 5 -1.906 15.332 -1.031 1.00 40.11 H new ATOM 0 HB2 ARG A 5 -4.217 14.489 0.011 1.00 43.43 H new ATOM 0 HB3 ARG A 5 -3.164 13.469 0.971 1.00 43.43 H new ATOM 0 HG2 ARG A 5 -2.421 15.200 2.239 1.00 2.51 H new ATOM 0 HG3 ARG A 5 -2.286 16.285 0.869 1.00 2.51 H new ATOM 0 HD2 ARG A 5 -4.903 15.516 2.226 1.00 0.34 H new ATOM 0 HD3 ARG A 5 -4.020 17.000 2.526 1.00 0.34 H new ATOM 0 HE ARG A 5 -4.490 16.782 -0.289 1.00 21.34 H new ATOM 0 HH11 ARG A 5 -6.197 17.300 2.758 1.00 63.23 H new ATOM 0 HH12 ARG A 5 -7.486 18.247 2.008 1.00 63.23 H new ATOM 0 HH21 ARG A 5 -6.148 17.999 -1.245 1.00 0.14 H new ATOM 0 HH22 ARG A 5 -7.458 18.641 -0.249 1.00 0.14 H new ATOM 106 N ARG A 6 -0.303 12.946 -1.319 1.00 73.11 N ATOM 107 CA ARG A 6 0.895 12.159 -1.053 1.00 11.21 C ATOM 108 C ARG A 6 0.589 11.011 -0.096 1.00 24.30 C ATOM 109 O ARG A 6 0.971 11.028 1.075 1.00 54.53 O ATOM 110 CB ARG A 6 1.994 13.047 -0.467 1.00 62.22 C ATOM 111 CG ARG A 6 2.744 13.857 -1.513 1.00 25.01 C ATOM 112 CD ARG A 6 4.195 14.079 -1.110 1.00 15.24 C ATOM 113 NE ARG A 6 4.320 15.042 -0.020 1.00 0.11 N ATOM 114 CZ ARG A 6 5.450 15.675 0.273 1.00 21.34 C ATOM 115 NH1 ARG A 6 6.546 15.449 -0.438 1.00 13.11 N ATOM 116 NH2 ARG A 6 5.486 16.538 1.282 1.00 50.11 N ATOM 0 H ARG A 6 -0.562 13.001 -2.304 1.00 73.11 H new ATOM 0 HA ARG A 6 1.242 11.739 -1.997 1.00 11.21 H new ATOM 0 HB2 ARG A 6 1.550 13.728 0.259 1.00 62.22 H new ATOM 0 HB3 ARG A 6 2.704 12.422 0.075 1.00 62.22 H new ATOM 0 HG2 ARG A 6 2.706 13.339 -2.472 1.00 25.01 H new ATOM 0 HG3 ARG A 6 2.252 14.820 -1.651 1.00 25.01 H new ATOM 0 HD2 ARG A 6 4.636 13.129 -0.807 1.00 15.24 H new ATOM 0 HD3 ARG A 6 4.760 14.432 -1.972 1.00 15.24 H new ATOM 0 HE ARG A 6 3.495 15.239 0.547 1.00 0.11 H new ATOM 0 HH11 ARG A 6 6.523 14.787 -1.213 1.00 13.11 H new ATOM 0 HH12 ARG A 6 7.412 15.937 -0.210 1.00 13.11 H new ATOM 0 HH21 ARG A 6 4.645 16.715 1.832 1.00 50.11 H new ATOM 0 HH22 ARG A 6 6.354 17.024 1.507 1.00 50.11 H new ATOM 127 N PRO A 7 -0.115 9.989 -0.604 1.00 61.13 N ATOM 128 CA PRO A 7 -0.486 8.813 0.189 1.00 13.23 C ATOM 129 C PRO A 7 0.717 7.942 0.534 1.00 75.42 C ATOM 130 O PRO A 7 1.819 8.135 0.024 1.00 62.23 O ATOM 131 CB PRO A 7 -1.449 8.056 -0.730 1.00 0.24 C ATOM 132 CG PRO A 7 -1.068 8.476 -2.107 1.00 43.41 C ATOM 133 CD PRO A 7 -0.600 9.901 -1.990 1.00 74.12 C ATOM 0 HA PRO A 7 -0.920 9.090 1.150 1.00 13.23 H new ATOM 0 HB2 PRO A 7 -1.351 6.978 -0.604 1.00 0.24 H new ATOM 0 HB3 PRO A 7 -2.486 8.310 -0.512 1.00 0.24 H new ATOM 0 HG2 PRO A 7 -0.280 7.838 -2.506 1.00 43.41 H new ATOM 0 HG3 PRO A 7 -1.916 8.398 -2.788 1.00 43.41 H new ATOM 0 HD2 PRO A 7 0.190 10.124 -2.707 1.00 74.12 H new ATOM 0 HD3 PRO A 7 -1.410 10.606 -2.178 1.00 74.12 H new ATOM 138 N PRO A 8 0.500 6.958 1.420 1.00 63.34 N ATOM 139 CA PRO A 8 1.556 6.036 1.852 1.00 64.22 C ATOM 140 C PRO A 8 1.979 5.078 0.743 1.00 3.41 C ATOM 141 O PRO A 8 3.167 4.813 0.557 1.00 11.04 O ATOM 142 CB PRO A 8 0.907 5.268 3.005 1.00 14.55 C ATOM 143 CG PRO A 8 -0.557 5.339 2.730 1.00 61.14 C ATOM 144 CD PRO A 8 -0.790 6.669 2.068 1.00 23.34 C ATOM 0 HA PRO A 8 2.467 6.563 2.134 1.00 64.22 H new ATOM 0 HB2 PRO A 8 1.254 4.235 3.038 1.00 14.55 H new ATOM 0 HB3 PRO A 8 1.151 5.717 3.967 1.00 14.55 H new ATOM 0 HG2 PRO A 8 -0.873 4.520 2.083 1.00 61.14 H new ATOM 0 HG3 PRO A 8 -1.132 5.256 3.652 1.00 61.14 H new ATOM 0 HD2 PRO A 8 -1.602 6.620 1.343 1.00 23.34 H new ATOM 0 HD3 PRO A 8 -1.057 7.438 2.793 1.00 23.34 H new ATOM 149 N CYS A 9 0.999 4.562 0.009 1.00 43.14 N ATOM 150 CA CYS A 9 1.269 3.634 -1.082 1.00 52.23 C ATOM 151 C CYS A 9 2.053 4.318 -2.199 1.00 43.24 C ATOM 152 O CYS A 9 2.601 3.658 -3.080 1.00 20.20 O ATOM 153 CB CYS A 9 -0.042 3.072 -1.636 1.00 34.23 C ATOM 154 SG CYS A 9 0.054 1.323 -2.138 1.00 41.14 S ATOM 0 H CYS A 9 0.011 4.771 0.150 1.00 43.14 H new ATOM 0 HA CYS A 9 1.872 2.816 -0.688 1.00 52.23 H new ATOM 0 HB2 CYS A 9 -0.820 3.180 -0.880 1.00 34.23 H new ATOM 0 HB3 CYS A 9 -0.347 3.670 -2.495 1.00 34.23 H new ATOM 158 N GLU A 10 2.102 5.646 -2.152 1.00 21.01 N ATOM 159 CA GLU A 10 2.818 6.420 -3.159 1.00 3.13 C ATOM 160 C GLU A 10 4.270 6.642 -2.744 1.00 3.15 C ATOM 161 O GLU A 10 5.197 6.264 -3.460 1.00 43.22 O ATOM 162 CB GLU A 10 2.129 7.767 -3.386 1.00 20.31 C ATOM 163 CG GLU A 10 2.913 8.708 -4.284 1.00 25.31 C ATOM 164 CD GLU A 10 3.146 8.136 -5.669 1.00 1.24 C ATOM 165 OE1 GLU A 10 2.431 7.184 -6.046 1.00 3.23 O ATOM 166 OE2 GLU A 10 4.044 8.641 -6.375 1.00 52.10 O ATOM 0 H GLU A 10 1.655 6.208 -1.428 1.00 21.01 H new ATOM 0 HA GLU A 10 2.807 5.854 -4.090 1.00 3.13 H new ATOM 0 HB2 GLU A 10 1.147 7.594 -3.825 1.00 20.31 H new ATOM 0 HB3 GLU A 10 1.967 8.249 -2.422 1.00 20.31 H new ATOM 0 HG2 GLU A 10 2.376 9.652 -4.371 1.00 25.31 H new ATOM 0 HG3 GLU A 10 3.874 8.930 -3.820 1.00 25.31 H new ATOM 171 N ASP A 11 4.458 7.258 -1.582 1.00 32.21 N ATOM 172 CA ASP A 11 5.795 7.532 -1.070 1.00 22.01 C ATOM 173 C ASP A 11 6.650 6.267 -1.078 1.00 52.04 C ATOM 174 O ASP A 11 7.769 6.265 -1.593 1.00 50.42 O ATOM 175 CB ASP A 11 5.715 8.097 0.349 1.00 22.11 C ATOM 176 CG ASP A 11 6.170 9.541 0.423 1.00 45.52 C ATOM 177 OD1 ASP A 11 7.172 9.884 -0.241 1.00 34.20 O ATOM 178 OD2 ASP A 11 5.523 10.331 1.143 1.00 50.20 O ATOM 0 H ASP A 11 3.701 7.577 -0.977 1.00 32.21 H new ATOM 0 HA ASP A 11 6.262 8.270 -1.722 1.00 22.01 H new ATOM 0 HB2 ASP A 11 4.689 8.023 0.709 1.00 22.11 H new ATOM 0 HB3 ASP A 11 6.330 7.491 1.014 1.00 22.11 H new ATOM 182 N VAL A 12 6.115 5.193 -0.505 1.00 44.22 N ATOM 183 CA VAL A 12 6.828 3.923 -0.447 1.00 72.23 C ATOM 184 C VAL A 12 6.655 3.137 -1.742 1.00 13.04 C ATOM 185 O VAL A 12 7.365 2.162 -1.987 1.00 53.41 O ATOM 186 CB VAL A 12 6.343 3.061 0.734 1.00 61.13 C ATOM 187 CG1 VAL A 12 6.382 3.859 2.028 1.00 13.25 C ATOM 188 CG2 VAL A 12 4.942 2.531 0.466 1.00 2.52 C ATOM 0 H VAL A 12 5.190 5.178 -0.075 1.00 44.22 H new ATOM 0 HA VAL A 12 7.883 4.157 -0.306 1.00 72.23 H new ATOM 0 HB VAL A 12 7.015 2.209 0.840 1.00 61.13 H new ATOM 0 HG11 VAL A 12 6.036 3.234 2.851 1.00 13.25 H new ATOM 0 HG12 VAL A 12 7.404 4.185 2.224 1.00 13.25 H new ATOM 0 HG13 VAL A 12 5.734 4.731 1.937 1.00 13.25 H new ATOM 0 HG21 VAL A 12 4.615 1.924 1.310 1.00 2.52 H new ATOM 0 HG22 VAL A 12 4.256 3.367 0.333 1.00 2.52 H new ATOM 0 HG23 VAL A 12 4.950 1.921 -0.437 1.00 2.52 H new ATOM 198 N ASN A 13 5.706 3.567 -2.567 1.00 11.43 N ATOM 199 CA ASN A 13 5.439 2.903 -3.837 1.00 32.01 C ATOM 200 C ASN A 13 5.239 1.403 -3.635 1.00 65.05 C ATOM 201 O ASN A 13 6.117 0.601 -3.951 1.00 10.00 O ATOM 202 CB ASN A 13 6.588 3.148 -4.816 1.00 63.32 C ATOM 203 CG ASN A 13 6.753 4.615 -5.159 1.00 23.33 C ATOM 204 OD1 ASN A 13 6.089 5.133 -6.057 1.00 23.15 O ATOM 205 ND2 ASN A 13 7.642 5.294 -4.443 1.00 24.24 N ATOM 0 H ASN A 13 5.109 4.372 -2.379 1.00 11.43 H new ATOM 0 HA ASN A 13 4.522 3.322 -4.252 1.00 32.01 H new ATOM 0 HB2 ASN A 13 7.516 2.772 -4.384 1.00 63.32 H new ATOM 0 HB3 ASN A 13 6.410 2.582 -5.730 1.00 63.32 H new ATOM 0 HD21 ASN A 13 7.796 6.285 -4.628 1.00 24.24 H new ATOM 0 HD22 ASN A 13 8.171 4.824 -3.708 1.00 24.24 H new ATOM 211 N GLY A 14 4.076 1.032 -3.109 1.00 21.24 N ATOM 212 CA GLY A 14 3.781 -0.369 -2.873 1.00 41.43 C ATOM 213 C GLY A 14 2.813 -0.936 -3.893 1.00 53.42 C ATOM 214 O GLY A 14 2.344 -0.220 -4.778 1.00 11.44 O ATOM 0 H GLY A 14 3.332 1.677 -2.842 1.00 21.24 H new ATOM 0 HA2 GLY A 14 4.708 -0.942 -2.898 1.00 41.43 H new ATOM 0 HA3 GLY A 14 3.361 -0.486 -1.874 1.00 41.43 H new ATOM 218 N GLN A 15 2.513 -2.226 -3.769 1.00 60.13 N ATOM 219 CA GLN A 15 1.597 -2.887 -4.690 1.00 1.33 C ATOM 220 C GLN A 15 0.401 -3.468 -3.942 1.00 64.25 C ATOM 221 O GLN A 15 0.560 -4.163 -2.940 1.00 33.44 O ATOM 222 CB GLN A 15 2.321 -3.996 -5.455 1.00 73.21 C ATOM 223 CG GLN A 15 3.658 -3.561 -6.034 1.00 34.12 C ATOM 224 CD GLN A 15 4.013 -4.305 -7.306 1.00 61.11 C ATOM 225 OE1 GLN A 15 3.133 -4.744 -8.049 1.00 24.44 O ATOM 226 NE2 GLN A 15 5.307 -4.451 -7.567 1.00 24.24 N ATOM 0 H GLN A 15 2.891 -2.832 -3.041 1.00 60.13 H new ATOM 0 HA GLN A 15 1.234 -2.143 -5.399 1.00 1.33 H new ATOM 0 HB2 GLN A 15 2.482 -4.842 -4.787 1.00 73.21 H new ATOM 0 HB3 GLN A 15 1.680 -4.346 -6.264 1.00 73.21 H new ATOM 0 HG2 GLN A 15 3.630 -2.491 -6.239 1.00 34.12 H new ATOM 0 HG3 GLN A 15 4.441 -3.723 -5.293 1.00 34.12 H new ATOM 0 HE21 GLN A 15 6.003 -4.072 -6.925 1.00 24.24 H new ATOM 0 HE22 GLN A 15 5.605 -4.942 -8.410 1.00 24.24 H new ATOM 233 N CYS A 16 -0.797 -3.177 -4.439 1.00 15.45 N ATOM 234 CA CYS A 16 -2.021 -3.669 -3.817 1.00 40.41 C ATOM 235 C CYS A 16 -2.107 -5.190 -3.911 1.00 43.31 C ATOM 236 O CYS A 16 -2.441 -5.738 -4.961 1.00 62.44 O ATOM 237 CB CYS A 16 -3.245 -3.037 -4.485 1.00 1.31 C ATOM 238 SG CYS A 16 -3.334 -1.226 -4.313 1.00 64.44 S ATOM 0 H CYS A 16 -0.946 -2.604 -5.269 1.00 15.45 H new ATOM 0 HA CYS A 16 -2.002 -3.388 -2.764 1.00 40.41 H new ATOM 0 HB2 CYS A 16 -3.238 -3.291 -5.545 1.00 1.31 H new ATOM 0 HB3 CYS A 16 -4.146 -3.477 -4.058 1.00 1.31 H new ATOM 242 N GLN A 17 -1.800 -5.863 -2.807 1.00 55.22 N ATOM 243 CA GLN A 17 -1.841 -7.320 -2.766 1.00 11.13 C ATOM 244 C GLN A 17 -2.734 -7.807 -1.629 1.00 75.21 C ATOM 245 O GLN A 17 -2.939 -7.118 -0.630 1.00 14.54 O ATOM 246 CB GLN A 17 -0.431 -7.888 -2.600 1.00 45.13 C ATOM 247 CG GLN A 17 0.605 -7.209 -3.484 1.00 44.32 C ATOM 248 CD GLN A 17 1.694 -8.160 -3.941 1.00 5.02 C ATOM 249 OE1 GLN A 17 2.008 -9.136 -3.259 1.00 21.04 O ATOM 250 NE2 GLN A 17 2.277 -7.878 -5.100 1.00 32.20 N ATOM 0 H GLN A 17 -1.520 -5.423 -1.930 1.00 55.22 H new ATOM 0 HA GLN A 17 -2.258 -7.673 -3.709 1.00 11.13 H new ATOM 0 HB2 GLN A 17 -0.128 -7.789 -1.558 1.00 45.13 H new ATOM 0 HB3 GLN A 17 -0.448 -8.954 -2.827 1.00 45.13 H new ATOM 0 HG2 GLN A 17 0.110 -6.783 -4.357 1.00 44.32 H new ATOM 0 HG3 GLN A 17 1.057 -6.381 -2.938 1.00 44.32 H new ATOM 0 HE21 GLN A 17 1.985 -7.058 -5.632 1.00 32.20 H new ATOM 0 HE22 GLN A 17 3.017 -8.481 -5.459 1.00 32.20 H new ATOM 257 N PRO A 18 -3.279 -9.024 -1.784 1.00 45.52 N ATOM 258 CA PRO A 18 -4.159 -9.630 -0.779 1.00 43.45 C ATOM 259 C PRO A 18 -3.409 -10.020 0.490 1.00 62.24 C ATOM 260 O PRO A 18 -2.226 -9.712 0.642 1.00 53.52 O ATOM 261 CB PRO A 18 -4.697 -10.876 -1.486 1.00 54.22 C ATOM 262 CG PRO A 18 -3.662 -11.212 -2.503 1.00 61.33 C ATOM 263 CD PRO A 18 -3.078 -9.900 -2.950 1.00 24.24 C ATOM 0 HA PRO A 18 -4.936 -8.941 -0.449 1.00 43.45 H new ATOM 0 HB2 PRO A 18 -4.843 -11.697 -0.784 1.00 54.22 H new ATOM 0 HB3 PRO A 18 -5.662 -10.680 -1.953 1.00 54.22 H new ATOM 0 HG2 PRO A 18 -2.893 -11.857 -2.078 1.00 61.33 H new ATOM 0 HG3 PRO A 18 -4.101 -11.750 -3.343 1.00 61.33 H new ATOM 0 HD2 PRO A 18 -2.022 -9.995 -3.204 1.00 24.24 H new ATOM 0 HD3 PRO A 18 -3.585 -9.515 -3.835 1.00 24.24 H new ATOM 268 N ARG A 19 -4.104 -10.697 1.397 1.00 30.45 N ATOM 269 CA ARG A 19 -3.502 -11.128 2.653 1.00 71.13 C ATOM 270 C ARG A 19 -3.030 -12.577 2.561 1.00 12.24 C ATOM 271 O ARG A 19 -3.137 -13.337 3.524 1.00 43.11 O ATOM 272 CB ARG A 19 -4.503 -10.978 3.800 1.00 24.23 C ATOM 273 CG ARG A 19 -5.249 -9.653 3.788 1.00 75.03 C ATOM 274 CD ARG A 19 -6.721 -9.845 3.460 1.00 71.41 C ATOM 275 NE ARG A 19 -7.424 -10.582 4.507 1.00 64.34 N ATOM 276 CZ ARG A 19 -8.739 -10.764 4.520 1.00 42.40 C ATOM 277 NH1 ARG A 19 -9.491 -10.265 3.549 1.00 72.23 N ATOM 278 NH2 ARG A 19 -9.306 -11.446 5.508 1.00 64.00 N ATOM 0 H ARG A 19 -5.084 -10.959 1.286 1.00 30.45 H new ATOM 0 HA ARG A 19 -2.637 -10.494 2.849 1.00 71.13 H new ATOM 0 HB2 ARG A 19 -5.226 -11.793 3.749 1.00 24.23 H new ATOM 0 HB3 ARG A 19 -3.974 -11.079 4.748 1.00 24.23 H new ATOM 0 HG2 ARG A 19 -5.152 -9.171 4.761 1.00 75.03 H new ATOM 0 HG3 ARG A 19 -4.796 -8.986 3.055 1.00 75.03 H new ATOM 0 HD2 ARG A 19 -7.192 -8.871 3.324 1.00 71.41 H new ATOM 0 HD3 ARG A 19 -6.815 -10.380 2.515 1.00 71.41 H new ATOM 0 HE ARG A 19 -6.875 -10.978 5.270 1.00 64.34 H new ATOM 0 HH11 ARG A 19 -9.060 -9.739 2.789 1.00 72.23 H new ATOM 0 HH12 ARG A 19 -10.501 -10.407 3.562 1.00 72.23 H new ATOM 0 HH21 ARG A 19 -8.731 -11.831 6.258 1.00 64.00 H new ATOM 0 HH22 ARG A 19 -10.316 -11.585 5.517 1.00 64.00 H new ATOM 289 N GLY A 20 -2.509 -12.952 1.398 1.00 74.31 N ATOM 290 CA GLY A 20 -2.030 -14.308 1.202 1.00 52.23 C ATOM 291 C GLY A 20 -0.795 -14.365 0.326 1.00 31.11 C ATOM 292 O GLY A 20 -0.733 -15.149 -0.620 1.00 70.22 O ATOM 0 H GLY A 20 -2.410 -12.341 0.587 1.00 74.31 H new ATOM 0 HA2 GLY A 20 -1.806 -14.754 2.171 1.00 52.23 H new ATOM 0 HA3 GLY A 20 -2.820 -14.908 0.750 1.00 52.23 H new ATOM 296 N ASN A 21 0.192 -13.531 0.641 1.00 31.03 N ATOM 297 CA ASN A 21 1.431 -13.489 -0.127 1.00 41.02 C ATOM 298 C ASN A 21 2.640 -13.376 0.797 1.00 3.22 C ATOM 299 O ASN A 21 2.557 -12.844 1.906 1.00 52.04 O ATOM 300 CB ASN A 21 1.410 -12.313 -1.104 1.00 53.44 C ATOM 301 CG ASN A 21 0.478 -11.204 -0.655 1.00 51.32 C ATOM 302 OD1 ASN A 21 0.685 -10.590 0.392 1.00 30.15 O ATOM 303 ND2 ASN A 21 -0.557 -10.944 -1.447 1.00 43.12 N ATOM 0 H ASN A 21 0.157 -12.876 1.422 1.00 31.03 H new ATOM 0 HA ASN A 21 1.512 -14.419 -0.690 1.00 41.02 H new ATOM 0 HB2 ASN A 21 2.419 -11.915 -1.211 1.00 53.44 H new ATOM 0 HB3 ASN A 21 1.101 -12.667 -2.088 1.00 53.44 H new ATOM 0 HD21 ASN A 21 -1.219 -10.210 -1.196 1.00 43.12 H new ATOM 0 HD22 ASN A 21 -0.689 -11.479 -2.306 1.00 43.12 H new ATOM 309 N PRO A 22 3.789 -13.887 0.334 1.00 4.12 N ATOM 310 CA PRO A 22 5.037 -13.855 1.102 1.00 0.20 C ATOM 311 C PRO A 22 5.602 -12.444 1.230 1.00 30.12 C ATOM 312 O PRO A 22 6.457 -12.181 2.076 1.00 33.40 O ATOM 313 CB PRO A 22 5.982 -14.736 0.283 1.00 54.45 C ATOM 314 CG PRO A 22 5.452 -14.669 -1.108 1.00 33.23 C ATOM 315 CD PRO A 22 3.960 -14.537 -0.977 1.00 40.41 C ATOM 0 HA PRO A 22 4.893 -14.199 2.126 1.00 0.20 H new ATOM 0 HB2 PRO A 22 7.008 -14.371 0.334 1.00 54.45 H new ATOM 0 HB3 PRO A 22 5.990 -15.761 0.655 1.00 54.45 H new ATOM 0 HG2 PRO A 22 5.873 -13.819 -1.646 1.00 33.23 H new ATOM 0 HG3 PRO A 22 5.717 -15.565 -1.670 1.00 33.23 H new ATOM 0 HD2 PRO A 22 3.538 -13.936 -1.782 1.00 40.41 H new ATOM 0 HD3 PRO A 22 3.466 -15.508 -1.012 1.00 40.41 H new ATOM 320 N CYS A 23 5.119 -11.540 0.385 1.00 3.11 N ATOM 321 CA CYS A 23 5.576 -10.155 0.402 1.00 22.24 C ATOM 322 C CYS A 23 5.319 -9.514 1.763 1.00 14.34 C ATOM 323 O CYS A 23 4.915 -10.188 2.713 1.00 42.11 O ATOM 324 CB CYS A 23 4.874 -9.350 -0.693 1.00 13.03 C ATOM 325 SG CYS A 23 3.166 -8.867 -0.282 1.00 32.41 S ATOM 0 H CYS A 23 4.411 -11.741 -0.321 1.00 3.11 H new ATOM 0 HA CYS A 23 6.650 -10.151 0.214 1.00 22.24 H new ATOM 0 HB2 CYS A 23 5.455 -8.451 -0.897 1.00 13.03 H new ATOM 0 HB3 CYS A 23 4.863 -9.938 -1.611 1.00 13.03 H new ATOM 329 N LEU A 24 5.553 -8.210 1.851 1.00 33.23 N ATOM 330 CA LEU A 24 5.346 -7.477 3.096 1.00 50.42 C ATOM 331 C LEU A 24 4.118 -6.578 3.001 1.00 54.42 C ATOM 332 O LEU A 24 3.532 -6.421 1.928 1.00 43.13 O ATOM 333 CB LEU A 24 6.581 -6.639 3.428 1.00 63.40 C ATOM 334 CG LEU A 24 6.832 -6.372 4.913 1.00 30.54 C ATOM 335 CD1 LEU A 24 8.085 -7.099 5.381 1.00 12.32 C ATOM 336 CD2 LEU A 24 6.951 -4.879 5.175 1.00 44.31 C ATOM 0 H LEU A 24 5.886 -7.638 1.075 1.00 33.23 H new ATOM 0 HA LEU A 24 5.181 -8.202 3.893 1.00 50.42 H new ATOM 0 HB2 LEU A 24 7.457 -7.140 3.016 1.00 63.40 H new ATOM 0 HB3 LEU A 24 6.493 -5.680 2.917 1.00 63.40 H new ATOM 0 HG LEU A 24 5.982 -6.752 5.479 1.00 30.54 H new ATOM 0 HD11 LEU A 24 8.248 -6.898 6.440 1.00 12.32 H new ATOM 0 HD12 LEU A 24 7.961 -8.171 5.230 1.00 12.32 H new ATOM 0 HD13 LEU A 24 8.944 -6.749 4.808 1.00 12.32 H new ATOM 0 HD21 LEU A 24 7.129 -4.709 6.237 1.00 44.31 H new ATOM 0 HD22 LEU A 24 7.782 -4.473 4.598 1.00 44.31 H new ATOM 0 HD23 LEU A 24 6.027 -4.383 4.878 1.00 44.31 H new ATOM 347 N ARG A 25 3.734 -5.988 4.127 1.00 34.35 N ATOM 348 CA ARG A 25 2.575 -5.104 4.171 1.00 63.31 C ATOM 349 C ARG A 25 2.994 -3.675 4.504 1.00 22.44 C ATOM 350 O ARG A 25 4.068 -3.446 5.064 1.00 14.21 O ATOM 351 CB ARG A 25 1.563 -5.604 5.204 1.00 63.15 C ATOM 352 CG ARG A 25 2.058 -5.508 6.638 1.00 33.13 C ATOM 353 CD ARG A 25 2.889 -6.723 7.021 1.00 1.22 C ATOM 354 NE ARG A 25 2.194 -7.583 7.976 1.00 34.50 N ATOM 355 CZ ARG A 25 2.749 -8.646 8.548 1.00 70.35 C ATOM 356 NH1 ARG A 25 4.001 -8.977 8.262 1.00 24.44 N ATOM 357 NH2 ARG A 25 2.053 -9.379 9.405 1.00 32.42 N ATOM 0 H ARG A 25 4.208 -6.106 5.022 1.00 34.35 H new ATOM 0 HA ARG A 25 2.109 -5.108 3.186 1.00 63.31 H new ATOM 0 HB2 ARG A 25 0.643 -5.028 5.107 1.00 63.15 H new ATOM 0 HB3 ARG A 25 1.314 -6.642 4.983 1.00 63.15 H new ATOM 0 HG2 ARG A 25 2.655 -4.604 6.759 1.00 33.13 H new ATOM 0 HG3 ARG A 25 1.207 -5.420 7.313 1.00 33.13 H new ATOM 0 HD2 ARG A 25 3.128 -7.296 6.125 1.00 1.22 H new ATOM 0 HD3 ARG A 25 3.835 -6.394 7.451 1.00 1.22 H new ATOM 0 HE ARG A 25 1.229 -7.355 8.217 1.00 34.50 H new ATOM 0 HH11 ARG A 25 4.539 -8.415 7.602 1.00 24.44 H new ATOM 0 HH12 ARG A 25 4.426 -9.793 8.702 1.00 24.44 H new ATOM 0 HH21 ARG A 25 1.090 -9.127 9.626 1.00 32.42 H new ATOM 0 HH22 ARG A 25 2.481 -10.195 9.843 1.00 32.42 H new ATOM 368 N LEU A 26 2.142 -2.718 4.157 1.00 52.21 N ATOM 369 CA LEU A 26 2.423 -1.311 4.419 1.00 2.22 C ATOM 370 C LEU A 26 1.221 -0.624 5.059 1.00 33.35 C ATOM 371 O LEU A 26 1.179 -0.428 6.275 1.00 64.05 O ATOM 372 CB LEU A 26 2.802 -0.595 3.121 1.00 53.30 C ATOM 373 CG LEU A 26 4.274 -0.679 2.713 1.00 0.22 C ATOM 374 CD1 LEU A 26 4.399 -0.896 1.213 1.00 50.34 C ATOM 375 CD2 LEU A 26 5.016 0.579 3.136 1.00 5.04 C ATOM 0 H LEU A 26 1.250 -2.890 3.693 1.00 52.21 H new ATOM 0 HA LEU A 26 3.261 -1.258 5.114 1.00 2.22 H new ATOM 0 HB2 LEU A 26 2.198 -1.007 2.313 1.00 53.30 H new ATOM 0 HB3 LEU A 26 2.532 0.457 3.217 1.00 53.30 H new ATOM 0 HG LEU A 26 4.726 -1.531 3.221 1.00 0.22 H new ATOM 0 HD11 LEU A 26 5.453 -0.953 0.940 1.00 50.34 H new ATOM 0 HD12 LEU A 26 3.902 -1.826 0.937 1.00 50.34 H new ATOM 0 HD13 LEU A 26 3.932 -0.064 0.685 1.00 50.34 H new ATOM 0 HD21 LEU A 26 6.062 0.502 2.838 1.00 5.04 H new ATOM 0 HD22 LEU A 26 4.564 1.447 2.655 1.00 5.04 H new ATOM 0 HD23 LEU A 26 4.955 0.691 4.218 1.00 5.04 H new ATOM 386 N ARG A 27 0.242 -0.265 4.234 1.00 23.25 N ATOM 387 CA ARG A 27 -0.962 0.397 4.720 1.00 43.23 C ATOM 388 C ARG A 27 -2.103 0.256 3.717 1.00 63.02 C ATOM 389 O ARG A 27 -1.973 -0.438 2.708 1.00 0.31 O ATOM 390 CB ARG A 27 -0.683 1.878 4.986 1.00 45.03 C ATOM 391 CG ARG A 27 -0.079 2.148 6.354 1.00 2.01 C ATOM 392 CD ARG A 27 1.402 2.479 6.254 1.00 64.21 C ATOM 393 NE ARG A 27 2.082 2.343 7.540 1.00 54.55 N ATOM 394 CZ ARG A 27 2.018 3.253 8.506 1.00 72.22 C ATOM 395 NH1 ARG A 27 1.308 4.359 8.332 1.00 42.13 N ATOM 396 NH2 ARG A 27 2.665 3.056 9.647 1.00 42.21 N ATOM 0 H ARG A 27 0.260 -0.422 3.226 1.00 23.25 H new ATOM 0 HA ARG A 27 -1.259 -0.083 5.652 1.00 43.23 H new ATOM 0 HB2 ARG A 27 -0.007 2.255 4.219 1.00 45.03 H new ATOM 0 HB3 ARG A 27 -1.614 2.437 4.893 1.00 45.03 H new ATOM 0 HG2 ARG A 27 -0.606 2.975 6.829 1.00 2.01 H new ATOM 0 HG3 ARG A 27 -0.215 1.275 6.992 1.00 2.01 H new ATOM 0 HD2 ARG A 27 1.872 1.820 5.524 1.00 64.21 H new ATOM 0 HD3 ARG A 27 1.522 3.498 5.887 1.00 64.21 H new ATOM 0 HE ARG A 27 2.637 1.503 7.705 1.00 54.55 H new ATOM 0 HH11 ARG A 27 0.810 4.512 7.455 1.00 42.13 H new ATOM 0 HH12 ARG A 27 1.260 5.056 9.075 1.00 42.13 H new ATOM 0 HH21 ARG A 27 3.212 2.206 9.783 1.00 42.21 H new ATOM 0 HH22 ARG A 27 2.616 3.755 10.388 1.00 42.21 H new ATOM 407 N GLY A 28 -3.219 0.919 4.001 1.00 53.14 N ATOM 408 CA GLY A 28 -4.366 0.854 3.114 1.00 0.23 C ATOM 409 C GLY A 28 -4.079 1.447 1.749 1.00 3.24 C ATOM 410 O GLY A 28 -3.349 0.861 0.950 1.00 11.43 O ATOM 0 H GLY A 28 -3.350 1.500 4.829 1.00 53.14 H new ATOM 0 HA2 GLY A 28 -4.673 -0.185 2.998 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -5.203 1.384 3.568 1.00 0.23 H new ATOM 414 N ALA A 29 -4.656 2.615 1.480 1.00 40.35 N ATOM 415 CA ALA A 29 -4.458 3.287 0.203 1.00 65.45 C ATOM 416 C ALA A 29 -4.665 2.327 -0.963 1.00 11.32 C ATOM 417 O ALA A 29 -4.058 2.479 -2.024 1.00 62.40 O ATOM 418 CB ALA A 29 -3.066 3.902 0.140 1.00 45.24 C ATOM 0 H ALA A 29 -5.264 3.114 2.130 1.00 40.35 H new ATOM 0 HA ALA A 29 -5.200 4.081 0.122 1.00 65.45 H new ATOM 0 HB1 ALA A 29 -2.932 4.401 -0.820 1.00 45.24 H new ATOM 0 HB2 ALA A 29 -2.952 4.628 0.945 1.00 45.24 H new ATOM 0 HB3 ALA A 29 -2.317 3.118 0.249 1.00 45.24 H new ATOM 424 N CYS A 30 -5.527 1.335 -0.761 1.00 1.53 N ATOM 425 CA CYS A 30 -5.816 0.349 -1.793 1.00 35.41 C ATOM 426 C CYS A 30 -7.298 -0.011 -1.804 1.00 0.30 C ATOM 427 O CYS A 30 -8.028 0.230 -0.842 1.00 63.51 O ATOM 428 CB CYS A 30 -4.976 -0.911 -1.572 1.00 72.33 C ATOM 429 SG CYS A 30 -3.357 -0.881 -2.408 1.00 3.24 S ATOM 0 H CYS A 30 -6.038 1.194 0.111 1.00 1.53 H new ATOM 0 HA CYS A 30 -5.560 0.785 -2.758 1.00 35.41 H new ATOM 0 HB2 CYS A 30 -4.818 -1.047 -0.502 1.00 72.33 H new ATOM 0 HB3 CYS A 30 -5.538 -1.776 -1.923 1.00 72.33 H new ATOM 433 N PRO A 31 -7.756 -0.602 -2.916 1.00 52.21 N ATOM 434 CA PRO A 31 -9.155 -1.009 -3.080 1.00 1.34 C ATOM 435 C PRO A 31 -9.523 -2.187 -2.185 1.00 52.51 C ATOM 436 O PRO A 31 -8.654 -2.927 -1.726 1.00 4.52 O ATOM 437 CB PRO A 31 -9.239 -1.411 -4.555 1.00 33.34 C ATOM 438 CG PRO A 31 -7.848 -1.800 -4.921 1.00 20.45 C ATOM 439 CD PRO A 31 -6.943 -0.920 -4.102 1.00 75.11 C ATOM 0 HA PRO A 31 -9.846 -0.213 -2.802 1.00 1.34 H new ATOM 0 HB2 PRO A 31 -9.933 -2.239 -4.701 1.00 33.34 H new ATOM 0 HB3 PRO A 31 -9.594 -0.585 -5.171 1.00 33.34 H new ATOM 0 HG2 PRO A 31 -7.668 -2.853 -4.706 1.00 20.45 H new ATOM 0 HG3 PRO A 31 -7.671 -1.658 -5.987 1.00 20.45 H new ATOM 0 HD2 PRO A 31 -6.021 -1.434 -3.831 1.00 75.11 H new ATOM 0 HD3 PRO A 31 -6.658 -0.020 -4.647 1.00 75.11 H new ATOM 444 N ARG A 32 -10.820 -2.357 -1.942 1.00 2.54 N ATOM 445 CA ARG A 32 -11.303 -3.445 -1.101 1.00 75.23 C ATOM 446 C ARG A 32 -10.777 -4.790 -1.595 1.00 41.22 C ATOM 447 O ARG A 32 -10.616 -5.000 -2.797 1.00 22.22 O ATOM 448 CB ARG A 32 -12.834 -3.461 -1.081 1.00 21.43 C ATOM 449 CG ARG A 32 -13.453 -2.096 -0.830 1.00 42.15 C ATOM 450 CD ARG A 32 -13.970 -1.475 -2.119 1.00 11.52 C ATOM 451 NE ARG A 32 -15.139 -0.629 -1.888 1.00 13.41 N ATOM 452 CZ ARG A 32 -16.341 -1.105 -1.580 1.00 55.03 C ATOM 453 NH1 ARG A 32 -16.532 -2.412 -1.469 1.00 11.35 N ATOM 454 NH2 ARG A 32 -17.355 -0.272 -1.385 1.00 61.42 N ATOM 0 H ARG A 32 -11.554 -1.755 -2.316 1.00 2.54 H new ATOM 0 HA ARG A 32 -10.934 -3.279 -0.089 1.00 75.23 H new ATOM 0 HB2 ARG A 32 -13.198 -3.846 -2.034 1.00 21.43 H new ATOM 0 HB3 ARG A 32 -13.172 -4.152 -0.308 1.00 21.43 H new ATOM 0 HG2 ARG A 32 -14.272 -2.192 -0.117 1.00 42.15 H new ATOM 0 HG3 ARG A 32 -12.712 -1.436 -0.378 1.00 42.15 H new ATOM 0 HD2 ARG A 32 -13.179 -0.883 -2.579 1.00 11.52 H new ATOM 0 HD3 ARG A 32 -14.228 -2.265 -2.824 1.00 11.52 H new ATOM 0 HE ARG A 32 -15.026 0.382 -1.967 1.00 13.41 H new ATOM 0 HH11 ARG A 32 -15.755 -3.056 -1.620 1.00 11.35 H new ATOM 0 HH12 ARG A 32 -17.456 -2.774 -1.232 1.00 11.35 H new ATOM 0 HH21 ARG A 32 -17.212 0.734 -1.471 1.00 61.42 H new ATOM 0 HH22 ARG A 32 -18.277 -0.638 -1.149 1.00 61.42 H new ATOM 465 N GLY A 33 -10.512 -5.696 -0.660 1.00 64.01 N ATOM 466 CA GLY A 33 -10.006 -7.007 -1.020 1.00 70.45 C ATOM 467 C GLY A 33 -8.515 -6.998 -1.293 1.00 52.14 C ATOM 468 O GLY A 33 -7.922 -8.040 -1.576 1.00 40.25 O ATOM 0 H GLY A 33 -10.639 -5.546 0.341 1.00 64.01 H new ATOM 0 HA2 GLY A 33 -10.221 -7.710 -0.215 1.00 70.45 H new ATOM 0 HA3 GLY A 33 -10.532 -7.366 -1.905 1.00 70.45 H new ATOM 472 N SER A 34 -7.906 -5.820 -1.209 1.00 61.13 N ATOM 473 CA SER A 34 -6.475 -5.680 -1.456 1.00 62.04 C ATOM 474 C SER A 34 -5.866 -4.630 -0.532 1.00 23.23 C ATOM 475 O SER A 34 -6.540 -3.688 -0.113 1.00 74.23 O ATOM 476 CB SER A 34 -6.223 -5.299 -2.915 1.00 71.14 C ATOM 477 OG SER A 34 -6.787 -6.253 -3.797 1.00 14.34 O ATOM 0 H SER A 34 -8.380 -4.949 -0.972 1.00 61.13 H new ATOM 0 HA SER A 34 -6.000 -6.639 -1.252 1.00 62.04 H new ATOM 0 HB2 SER A 34 -6.650 -4.316 -3.116 1.00 71.14 H new ATOM 0 HB3 SER A 34 -5.150 -5.223 -3.094 1.00 71.14 H new ATOM 0 HG SER A 34 -6.613 -5.985 -4.723 1.00 14.34 H new ATOM 482 N ARG A 35 -4.586 -4.799 -0.218 1.00 23.10 N ATOM 483 CA ARG A 35 -3.884 -3.867 0.658 1.00 33.02 C ATOM 484 C ARG A 35 -2.474 -3.593 0.143 1.00 53.23 C ATOM 485 O ARG A 35 -1.847 -4.459 -0.468 1.00 70.54 O ATOM 486 CB ARG A 35 -3.819 -4.424 2.082 1.00 2.52 C ATOM 487 CG ARG A 35 -5.178 -4.801 2.650 1.00 33.22 C ATOM 488 CD ARG A 35 -5.287 -6.302 2.880 1.00 44.34 C ATOM 489 NE ARG A 35 -5.177 -6.647 4.294 1.00 11.32 N ATOM 490 CZ ARG A 35 -6.179 -6.531 5.159 1.00 63.31 C ATOM 491 NH1 ARG A 35 -7.358 -6.078 4.756 1.00 34.43 N ATOM 492 NH2 ARG A 35 -6.001 -6.866 6.430 1.00 1.55 N ATOM 0 H ARG A 35 -4.013 -5.572 -0.557 1.00 23.10 H new ATOM 0 HA ARG A 35 -4.438 -2.928 0.666 1.00 33.02 H new ATOM 0 HB2 ARG A 35 -3.174 -5.303 2.090 1.00 2.52 H new ATOM 0 HB3 ARG A 35 -3.355 -3.682 2.733 1.00 2.52 H new ATOM 0 HG2 ARG A 35 -5.340 -4.275 3.591 1.00 33.22 H new ATOM 0 HG3 ARG A 35 -5.962 -4.478 1.965 1.00 33.22 H new ATOM 0 HD2 ARG A 35 -6.241 -6.660 2.492 1.00 44.34 H new ATOM 0 HD3 ARG A 35 -4.504 -6.813 2.320 1.00 44.34 H new ATOM 0 HE ARG A 35 -4.282 -6.996 4.637 1.00 11.32 H new ATOM 0 HH11 ARG A 35 -7.498 -5.818 3.780 1.00 34.43 H new ATOM 0 HH12 ARG A 35 -8.125 -5.990 5.422 1.00 34.43 H new ATOM 0 HH21 ARG A 35 -5.095 -7.213 6.744 1.00 1.55 H new ATOM 0 HH22 ARG A 35 -6.771 -6.777 7.094 1.00 1.55 H new ATOM 503 N CYS A 36 -1.983 -2.386 0.394 1.00 44.01 N ATOM 504 CA CYS A 36 -0.648 -1.996 -0.044 1.00 64.32 C ATOM 505 C CYS A 36 0.413 -2.908 0.565 1.00 53.53 C ATOM 506 O CYS A 36 0.647 -2.886 1.773 1.00 2.23 O ATOM 507 CB CYS A 36 -0.367 -0.541 0.339 1.00 22.31 C ATOM 508 SG CYS A 36 0.904 0.265 -0.688 1.00 51.41 S ATOM 0 H CYS A 36 -2.490 -1.659 0.899 1.00 44.01 H new ATOM 0 HA CYS A 36 -0.606 -2.094 -1.129 1.00 64.32 H new ATOM 0 HB2 CYS A 36 -1.293 0.028 0.265 1.00 22.31 H new ATOM 0 HB3 CYS A 36 -0.053 -0.505 1.382 1.00 22.31 H new ATOM 512 N CYS A 37 1.051 -3.711 -0.281 1.00 0.50 N ATOM 513 CA CYS A 37 2.086 -4.632 0.172 1.00 25.42 C ATOM 514 C CYS A 37 3.447 -4.242 -0.395 1.00 62.24 C ATOM 515 O CYS A 37 3.561 -3.872 -1.564 1.00 22.25 O ATOM 516 CB CYS A 37 1.741 -6.064 -0.239 1.00 71.13 C ATOM 517 SG CYS A 37 3.093 -6.939 -1.091 1.00 60.43 S ATOM 0 H CYS A 37 0.869 -3.742 -1.284 1.00 0.50 H new ATOM 0 HA CYS A 37 2.135 -4.576 1.259 1.00 25.42 H new ATOM 0 HB2 CYS A 37 1.461 -6.628 0.650 1.00 71.13 H new ATOM 0 HB3 CYS A 37 0.868 -6.043 -0.891 1.00 71.13 H new ATOM 521 N MET A 38 4.477 -4.326 0.440 1.00 31.33 N ATOM 522 CA MET A 38 5.832 -3.984 0.021 1.00 22.23 C ATOM 523 C MET A 38 6.414 -5.071 -0.878 1.00 25.14 C ATOM 524 O MET A 38 6.369 -6.260 -0.564 1.00 22.32 O ATOM 525 CB MET A 38 6.731 -3.781 1.242 1.00 2.41 C ATOM 526 CG MET A 38 7.398 -2.417 1.286 1.00 63.02 C ATOM 527 SD MET A 38 9.069 -2.439 0.607 1.00 51.33 S ATOM 528 CE MET A 38 9.881 -1.244 1.666 1.00 75.42 C ATOM 0 H MET A 38 4.400 -4.628 1.411 1.00 31.33 H new ATOM 0 HA MET A 38 5.786 -3.054 -0.546 1.00 22.23 H new ATOM 0 HB2 MET A 38 6.137 -3.915 2.146 1.00 2.41 H new ATOM 0 HB3 MET A 38 7.501 -4.553 1.249 1.00 2.41 H new ATOM 0 HG2 MET A 38 6.793 -1.703 0.728 1.00 63.02 H new ATOM 0 HG3 MET A 38 7.434 -2.067 2.318 1.00 63.02 H new ATOM 0 HE1 MET A 38 10.926 -1.146 1.370 1.00 75.42 H new ATOM 0 HE2 MET A 38 9.385 -0.278 1.572 1.00 75.42 H new ATOM 0 HE3 MET A 38 9.827 -1.580 2.702 1.00 75.42 H new ATOM 536 N PRO A 39 6.973 -4.653 -2.023 1.00 75.41 N ATOM 537 CA PRO A 39 7.574 -5.577 -2.991 1.00 65.34 C ATOM 538 C PRO A 39 8.866 -6.199 -2.474 1.00 33.42 C ATOM 539 O PRO A 39 9.282 -5.943 -1.343 1.00 4.40 O ATOM 540 CB PRO A 39 7.860 -4.684 -4.202 1.00 50.13 C ATOM 541 CG PRO A 39 7.999 -3.313 -3.638 1.00 61.31 C ATOM 542 CD PRO A 39 7.062 -3.252 -2.463 1.00 43.34 C ATOM 0 HA PRO A 39 6.919 -6.421 -3.209 1.00 65.34 H new ATOM 0 HB2 PRO A 39 8.769 -4.994 -4.717 1.00 50.13 H new ATOM 0 HB3 PRO A 39 7.050 -4.732 -4.930 1.00 50.13 H new ATOM 0 HG2 PRO A 39 9.026 -3.121 -3.328 1.00 61.31 H new ATOM 0 HG3 PRO A 39 7.743 -2.558 -4.381 1.00 61.31 H new ATOM 0 HD2 PRO A 39 7.449 -2.607 -1.674 1.00 43.34 H new ATOM 0 HD3 PRO A 39 6.086 -2.858 -2.747 1.00 43.34 H new ATOM 547 N THR A 40 9.499 -7.020 -3.307 1.00 50.54 N ATOM 548 CA THR A 40 10.742 -7.680 -2.932 1.00 64.54 C ATOM 549 C THR A 40 11.939 -7.029 -3.618 1.00 34.12 C ATOM 550 O THR A 40 12.932 -7.690 -3.917 1.00 75.41 O ATOM 551 CB THR A 40 10.714 -9.178 -3.289 1.00 62.33 C ATOM 552 OG1 THR A 40 10.908 -9.349 -4.698 1.00 24.10 O ATOM 553 CG2 THR A 40 9.393 -9.807 -2.876 1.00 15.43 C ATOM 0 H THR A 40 9.170 -7.243 -4.246 1.00 50.54 H new ATOM 0 HA THR A 40 10.842 -7.573 -1.852 1.00 64.54 H new ATOM 0 HB THR A 40 11.520 -9.673 -2.748 1.00 62.33 H new ATOM 0 HG1 THR A 40 10.891 -10.304 -4.917 1.00 24.10 H new ATOM 0 HG21 THR A 40 9.396 -10.865 -3.138 1.00 15.43 H new ATOM 0 HG22 THR A 40 9.260 -9.700 -1.799 1.00 15.43 H new ATOM 0 HG23 THR A 40 8.574 -9.307 -3.394 1.00 15.43 H new ATOM 561 N VAL A 41 11.837 -5.726 -3.863 1.00 22.31 N ATOM 562 CA VAL A 41 12.912 -4.985 -4.512 1.00 2.20 C ATOM 563 C VAL A 41 14.133 -4.882 -3.605 1.00 53.15 C ATOM 564 O VAL A 41 14.075 -5.228 -2.426 1.00 72.35 O ATOM 565 CB VAL A 41 12.457 -3.566 -4.906 1.00 31.12 C ATOM 566 CG1 VAL A 41 11.287 -3.631 -5.875 1.00 71.13 C ATOM 567 CG2 VAL A 41 12.092 -2.762 -3.668 1.00 31.43 C ATOM 0 H VAL A 41 11.022 -5.163 -3.622 1.00 22.31 H new ATOM 0 HA VAL A 41 13.178 -5.537 -5.414 1.00 2.20 H new ATOM 0 HB VAL A 41 13.284 -3.063 -5.407 1.00 31.12 H new ATOM 0 HG11 VAL A 41 10.979 -2.620 -6.142 1.00 71.13 H new ATOM 0 HG12 VAL A 41 11.589 -4.168 -6.774 1.00 71.13 H new ATOM 0 HG13 VAL A 41 10.453 -4.152 -5.404 1.00 71.13 H new ATOM 0 HG21 VAL A 41 11.773 -1.763 -3.964 1.00 31.43 H new ATOM 0 HG22 VAL A 41 11.280 -3.260 -3.137 1.00 31.43 H new ATOM 0 HG23 VAL A 41 12.961 -2.687 -3.014 1.00 31.43 H new ATOM 577 N ALA A 42 15.239 -4.401 -4.165 1.00 22.21 N ATOM 578 CA ALA A 42 16.475 -4.250 -3.407 1.00 52.15 C ATOM 579 C ALA A 42 16.637 -2.820 -2.901 1.00 14.33 C ATOM 580 O ALA A 42 16.952 -1.912 -3.669 1.00 13.12 O ATOM 581 CB ALA A 42 17.670 -4.647 -4.260 1.00 71.24 C ATOM 0 H ALA A 42 15.304 -4.110 -5.140 1.00 22.21 H new ATOM 0 HA ALA A 42 16.424 -4.911 -2.542 1.00 52.15 H new ATOM 0 HB1 ALA A 42 18.586 -4.529 -3.681 1.00 71.24 H new ATOM 0 HB2 ALA A 42 17.567 -5.687 -4.569 1.00 71.24 H new ATOM 0 HB3 ALA A 42 17.715 -4.009 -5.143 1.00 71.24 H new ATOM 587 N ALA A 43 16.418 -2.629 -1.604 1.00 70.21 N ATOM 588 CA ALA A 43 16.541 -1.309 -0.996 1.00 13.32 C ATOM 589 C ALA A 43 16.892 -1.418 0.484 1.00 15.33 C ATOM 590 O ALA A 43 17.178 -2.505 0.986 1.00 13.45 O ATOM 591 CB ALA A 43 15.252 -0.523 -1.177 1.00 42.25 C ATOM 0 H ALA A 43 16.155 -3.370 -0.955 1.00 70.21 H new ATOM 0 HA ALA A 43 17.351 -0.779 -1.497 1.00 13.32 H new ATOM 0 HB1 ALA A 43 15.358 0.460 -0.718 1.00 42.25 H new ATOM 0 HB2 ALA A 43 15.043 -0.407 -2.240 1.00 42.25 H new ATOM 0 HB3 ALA A 43 14.430 -1.058 -0.702 1.00 42.25 H new ATOM 597 N HIS A 44 16.869 -0.284 1.179 1.00 72.23 N ATOM 598 CA HIS A 44 17.186 -0.253 2.601 1.00 21.23 C ATOM 599 C HIS A 44 16.850 1.108 3.203 1.00 11.35 C ATOM 600 O HIS A 44 16.467 1.203 4.369 1.00 43.41 O ATOM 601 CB HIS A 44 18.666 -0.570 2.825 1.00 72.20 C ATOM 602 CG HIS A 44 18.903 -1.643 3.841 1.00 11.43 C ATOM 603 ND1 HIS A 44 18.432 -1.571 5.136 1.00 42.43 N ATOM 604 CD2 HIS A 44 19.561 -2.822 3.748 1.00 75.00 C ATOM 605 CE1 HIS A 44 18.794 -2.656 5.795 1.00 33.14 C ATOM 606 NE2 HIS A 44 19.480 -3.432 4.976 1.00 42.23 N ATOM 0 H HIS A 44 16.634 0.625 0.779 1.00 72.23 H new ATOM 0 HA HIS A 44 16.581 -1.011 3.098 1.00 21.23 H new ATOM 0 HB2 HIS A 44 19.111 -0.874 1.878 1.00 72.20 H new ATOM 0 HB3 HIS A 44 19.179 0.338 3.142 1.00 72.20 H new ATOM 0 HD2 HIS A 44 20.057 -3.211 2.871 1.00 75.00 H new ATOM 0 HE1 HIS A 44 18.568 -2.872 6.829 1.00 33.14 H new ATOM 0 HE2 HIS A 44 19.884 -4.337 5.216 1.00 42.23 H new TER 613 HIS A 44