USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 297 hydrogens (2 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 26 HIS : no HE2:sc= 0.0604 K(o=0.49,f=-5.8!) USER MOD Set 1.2: A 29 ASN : amide:sc= 0.426 K(o=0.49,f=-4.4!) USER MOD Single : A 1 TYR N :NH3+ -130:sc= -2.13! (180deg=-5.26!) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 158:sc= 1.16 (180deg=0.715) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0357 USER MOD Single : A 18 ASN : amide:sc= 1.06 K(o=1.1,f=-4!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 98:sc= 1.27 USER MOD Single : A 27 TYR OH : rot 87:sc= 0.601 USER MOD Single : A 32 THR OG1 : rot -89:sc= 1.27 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 38.402 -0.935 -5.896 1.00 0.00 N ATOM 2 CA TYR A 1 37.313 -1.876 -6.242 1.00 0.00 C ATOM 3 C TYR A 1 35.935 -1.310 -5.870 1.00 0.00 C ATOM 4 O TYR A 1 35.033 -1.320 -6.706 1.00 0.00 O ATOM 5 CB TYR A 1 37.529 -3.236 -5.573 1.00 0.00 C ATOM 6 CG TYR A 1 37.204 -4.409 -6.471 1.00 0.00 C ATOM 7 CD1 TYR A 1 36.966 -4.225 -7.830 1.00 0.00 C ATOM 8 CD2 TYR A 1 37.129 -5.697 -5.965 1.00 0.00 C ATOM 9 CE1 TYR A 1 36.670 -5.293 -8.654 1.00 0.00 C ATOM 10 CE2 TYR A 1 36.833 -6.772 -6.782 1.00 0.00 C ATOM 11 CZ TYR A 1 36.603 -6.563 -8.127 1.00 0.00 C ATOM 12 OH TYR A 1 36.306 -7.629 -8.949 1.00 0.00 O ATOM 0 H1 TYR A 1 39.027 -0.810 -6.718 1.00 0.00 H new ATOM 0 H2 TYR A 1 37.995 -0.016 -5.628 1.00 0.00 H new ATOM 0 H3 TYR A 1 38.951 -1.317 -5.099 1.00 0.00 H new ATOM 0 HA TYR A 1 37.337 -2.013 -7.323 1.00 0.00 H new ATOM 0 HB2 TYR A 1 38.567 -3.312 -5.250 1.00 0.00 H new ATOM 0 HB3 TYR A 1 36.912 -3.293 -4.676 1.00 0.00 H new ATOM 0 HD1 TYR A 1 37.014 -3.230 -8.247 1.00 0.00 H new ATOM 0 HD2 TYR A 1 37.305 -5.864 -4.913 1.00 0.00 H new ATOM 0 HE1 TYR A 1 36.492 -5.133 -9.707 1.00 0.00 H new ATOM 0 HE2 TYR A 1 36.782 -7.769 -6.371 1.00 0.00 H new ATOM 0 HH TYR A 1 36.298 -8.456 -8.423 1.00 0.00 H new ATOM 24 N PRO A 2 35.727 -0.826 -4.618 1.00 0.00 N ATOM 25 CA PRO A 2 34.455 -0.197 -4.235 1.00 0.00 C ATOM 26 C PRO A 2 34.210 1.097 -5.013 1.00 0.00 C ATOM 27 O PRO A 2 34.972 2.060 -4.895 1.00 0.00 O ATOM 28 CB PRO A 2 34.625 0.093 -2.738 1.00 0.00 C ATOM 29 CG PRO A 2 36.098 0.122 -2.513 1.00 0.00 C ATOM 30 CD PRO A 2 36.677 -0.862 -3.486 1.00 0.00 C ATOM 0 HA PRO A 2 33.598 -0.835 -4.452 1.00 0.00 H new ATOM 0 HB2 PRO A 2 34.166 1.043 -2.466 1.00 0.00 H new ATOM 0 HB3 PRO A 2 34.149 -0.677 -2.131 1.00 0.00 H new ATOM 0 HG2 PRO A 2 36.500 1.121 -2.681 1.00 0.00 H new ATOM 0 HG3 PRO A 2 36.343 -0.152 -1.487 1.00 0.00 H new ATOM 0 HD2 PRO A 2 37.682 -0.576 -3.796 1.00 0.00 H new ATOM 0 HD3 PRO A 2 36.749 -1.860 -3.053 1.00 0.00 H new ATOM 38 N ILE A 3 33.168 1.098 -5.833 1.00 0.00 N ATOM 39 CA ILE A 3 32.829 2.257 -6.645 1.00 0.00 C ATOM 40 C ILE A 3 31.400 2.692 -6.377 1.00 0.00 C ATOM 41 O ILE A 3 31.064 3.869 -6.489 1.00 0.00 O ATOM 42 CB ILE A 3 33.012 1.952 -8.146 1.00 0.00 C ATOM 43 CG1 ILE A 3 31.960 0.958 -8.645 1.00 0.00 C ATOM 44 CG2 ILE A 3 34.399 1.401 -8.377 1.00 0.00 C ATOM 45 CD1 ILE A 3 31.982 0.746 -10.145 1.00 0.00 C ATOM 0 H ILE A 3 32.540 0.303 -5.953 1.00 0.00 H new ATOM 0 HA ILE A 3 33.505 3.067 -6.372 1.00 0.00 H new ATOM 0 HB ILE A 3 32.884 2.878 -8.707 1.00 0.00 H new ATOM 0 HG12 ILE A 3 32.115 -0.000 -8.150 1.00 0.00 H new ATOM 0 HG13 ILE A 3 30.972 1.312 -8.352 1.00 0.00 H new ATOM 0 HG21 ILE A 3 34.532 1.184 -9.437 1.00 0.00 H new ATOM 0 HG22 ILE A 3 35.140 2.136 -8.061 1.00 0.00 H new ATOM 0 HG23 ILE A 3 34.527 0.485 -7.800 1.00 0.00 H new ATOM 0 HD11 ILE A 3 31.209 0.029 -10.423 1.00 0.00 H new ATOM 0 HD12 ILE A 3 31.796 1.694 -10.649 1.00 0.00 H new ATOM 0 HD13 ILE A 3 32.957 0.362 -10.444 1.00 0.00 H new ATOM 57 N LYS A 4 30.567 1.725 -6.033 1.00 0.00 N ATOM 58 CA LYS A 4 29.175 1.975 -5.663 1.00 0.00 C ATOM 59 C LYS A 4 28.530 0.674 -5.209 1.00 0.00 C ATOM 60 O LYS A 4 28.145 -0.162 -6.031 1.00 0.00 O ATOM 61 CB LYS A 4 28.382 2.567 -6.831 1.00 0.00 C ATOM 62 CG LYS A 4 27.818 3.950 -6.552 1.00 0.00 C ATOM 63 CD LYS A 4 27.529 4.704 -7.844 1.00 0.00 C ATOM 64 CE LYS A 4 28.667 5.638 -8.226 1.00 0.00 C ATOM 65 NZ LYS A 4 29.826 4.901 -8.793 1.00 0.00 N ATOM 0 H LYS A 4 30.832 0.741 -6.001 1.00 0.00 H new ATOM 0 HA LYS A 4 29.163 2.700 -4.849 1.00 0.00 H new ATOM 0 HB2 LYS A 4 29.028 2.619 -7.707 1.00 0.00 H new ATOM 0 HB3 LYS A 4 27.562 1.894 -7.079 1.00 0.00 H new ATOM 0 HG2 LYS A 4 26.902 3.860 -5.969 1.00 0.00 H new ATOM 0 HG3 LYS A 4 28.526 4.518 -5.948 1.00 0.00 H new ATOM 0 HD2 LYS A 4 27.360 3.990 -8.650 1.00 0.00 H new ATOM 0 HD3 LYS A 4 26.610 5.280 -7.730 1.00 0.00 H new ATOM 0 HE2 LYS A 4 28.309 6.366 -8.954 1.00 0.00 H new ATOM 0 HE3 LYS A 4 28.988 6.197 -7.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 30.402 5.549 -9.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 30.405 4.517 -8.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 29.483 4.121 -9.389 1.00 0.00 H new ATOM 79 N PRO A 5 28.415 0.482 -3.892 1.00 0.00 N ATOM 80 CA PRO A 5 27.893 -0.750 -3.316 1.00 0.00 C ATOM 81 C PRO A 5 26.375 -0.847 -3.427 1.00 0.00 C ATOM 82 O PRO A 5 25.649 -0.308 -2.587 1.00 0.00 O ATOM 83 CB PRO A 5 28.321 -0.676 -1.839 1.00 0.00 C ATOM 84 CG PRO A 5 29.167 0.555 -1.714 1.00 0.00 C ATOM 85 CD PRO A 5 28.780 1.447 -2.852 1.00 0.00 C ATOM 0 HA PRO A 5 28.273 -1.629 -3.836 1.00 0.00 H new ATOM 0 HB2 PRO A 5 27.452 -0.620 -1.183 1.00 0.00 H new ATOM 0 HB3 PRO A 5 28.881 -1.565 -1.550 1.00 0.00 H new ATOM 0 HG2 PRO A 5 28.996 1.049 -0.757 1.00 0.00 H new ATOM 0 HG3 PRO A 5 30.227 0.305 -1.759 1.00 0.00 H new ATOM 0 HD2 PRO A 5 27.947 2.100 -2.592 1.00 0.00 H new ATOM 0 HD3 PRO A 5 29.603 2.090 -3.164 1.00 0.00 H new ATOM 93 N GLU A 6 25.903 -1.513 -4.477 1.00 0.00 N ATOM 94 CA GLU A 6 24.485 -1.811 -4.609 1.00 0.00 C ATOM 95 C GLU A 6 24.062 -2.716 -3.458 1.00 0.00 C ATOM 96 O GLU A 6 24.525 -3.852 -3.352 1.00 0.00 O ATOM 97 CB GLU A 6 24.199 -2.482 -5.956 1.00 0.00 C ATOM 98 CG GLU A 6 23.654 -1.531 -7.010 1.00 0.00 C ATOM 99 CD GLU A 6 22.140 -1.518 -7.056 1.00 0.00 C ATOM 100 OE1 GLU A 6 21.528 -2.590 -6.866 1.00 0.00 O ATOM 101 OE2 GLU A 6 21.554 -0.438 -7.292 1.00 0.00 O ATOM 0 H GLU A 6 26.481 -1.854 -5.245 1.00 0.00 H new ATOM 0 HA GLU A 6 23.913 -0.884 -4.572 1.00 0.00 H new ATOM 0 HB2 GLU A 6 25.118 -2.935 -6.328 1.00 0.00 H new ATOM 0 HB3 GLU A 6 23.484 -3.290 -5.804 1.00 0.00 H new ATOM 0 HG2 GLU A 6 24.016 -0.523 -6.807 1.00 0.00 H new ATOM 0 HG3 GLU A 6 24.041 -1.818 -7.988 1.00 0.00 H new ATOM 108 N ALA A 7 23.205 -2.197 -2.596 1.00 0.00 N ATOM 109 CA ALA A 7 22.869 -2.860 -1.345 1.00 0.00 C ATOM 110 C ALA A 7 22.098 -4.161 -1.557 1.00 0.00 C ATOM 111 O ALA A 7 21.005 -4.161 -2.123 1.00 0.00 O ATOM 112 CB ALA A 7 22.074 -1.918 -0.453 1.00 0.00 C ATOM 0 H ALA A 7 22.724 -1.309 -2.741 1.00 0.00 H new ATOM 0 HA ALA A 7 23.808 -3.123 -0.859 1.00 0.00 H new ATOM 0 HB1 ALA A 7 21.827 -2.423 0.481 1.00 0.00 H new ATOM 0 HB2 ALA A 7 22.669 -1.030 -0.239 1.00 0.00 H new ATOM 0 HB3 ALA A 7 21.155 -1.625 -0.961 1.00 0.00 H new ATOM 118 N PRO A 8 22.681 -5.286 -1.118 1.00 0.00 N ATOM 119 CA PRO A 8 21.989 -6.566 -1.058 1.00 0.00 C ATOM 120 C PRO A 8 21.169 -6.684 0.225 1.00 0.00 C ATOM 121 O PRO A 8 21.665 -6.395 1.319 1.00 0.00 O ATOM 122 CB PRO A 8 23.140 -7.574 -1.073 1.00 0.00 C ATOM 123 CG PRO A 8 24.266 -6.873 -0.393 1.00 0.00 C ATOM 124 CD PRO A 8 24.080 -5.398 -0.663 1.00 0.00 C ATOM 0 HA PRO A 8 21.278 -6.713 -1.871 1.00 0.00 H new ATOM 0 HB2 PRO A 8 22.870 -8.491 -0.549 1.00 0.00 H new ATOM 0 HB3 PRO A 8 23.406 -7.856 -2.092 1.00 0.00 H new ATOM 0 HG2 PRO A 8 24.258 -7.075 0.678 1.00 0.00 H new ATOM 0 HG3 PRO A 8 25.226 -7.219 -0.776 1.00 0.00 H new ATOM 0 HD2 PRO A 8 24.256 -4.804 0.234 1.00 0.00 H new ATOM 0 HD3 PRO A 8 24.775 -5.042 -1.423 1.00 0.00 H new ATOM 132 N GLY A 9 19.917 -7.086 0.096 1.00 0.00 N ATOM 133 CA GLY A 9 19.059 -7.172 1.257 1.00 0.00 C ATOM 134 C GLY A 9 18.401 -8.527 1.384 1.00 0.00 C ATOM 135 O GLY A 9 18.065 -8.966 2.484 1.00 0.00 O ATOM 0 H GLY A 9 19.480 -7.353 -0.786 1.00 0.00 H new ATOM 0 HA2 GLY A 9 19.644 -6.969 2.154 1.00 0.00 H new ATOM 0 HA3 GLY A 9 18.290 -6.401 1.196 1.00 0.00 H new ATOM 139 N GLU A 10 18.233 -9.202 0.258 1.00 0.00 N ATOM 140 CA GLU A 10 17.555 -10.486 0.233 1.00 0.00 C ATOM 141 C GLU A 10 18.496 -11.619 0.632 1.00 0.00 C ATOM 142 O GLU A 10 18.837 -12.470 -0.194 1.00 0.00 O ATOM 143 CB GLU A 10 16.988 -10.747 -1.156 1.00 0.00 C ATOM 144 CG GLU A 10 15.472 -10.755 -1.201 1.00 0.00 C ATOM 145 CD GLU A 10 14.942 -11.440 -2.438 1.00 0.00 C ATOM 146 OE1 GLU A 10 15.461 -11.169 -3.543 1.00 0.00 O ATOM 147 OE2 GLU A 10 14.012 -12.264 -2.316 1.00 0.00 O ATOM 0 H GLU A 10 18.559 -8.880 -0.653 1.00 0.00 H new ATOM 0 HA GLU A 10 16.741 -10.452 0.958 1.00 0.00 H new ATOM 0 HB2 GLU A 10 17.359 -9.984 -1.840 1.00 0.00 H new ATOM 0 HB3 GLU A 10 17.359 -11.706 -1.516 1.00 0.00 H new ATOM 0 HG2 GLU A 10 15.087 -11.259 -0.315 1.00 0.00 H new ATOM 0 HG3 GLU A 10 15.104 -9.730 -1.170 1.00 0.00 H new ATOM 154 N ASP A 11 18.912 -11.611 1.896 1.00 0.00 N ATOM 155 CA ASP A 11 19.768 -12.657 2.453 1.00 0.00 C ATOM 156 C ASP A 11 21.098 -12.738 1.715 1.00 0.00 C ATOM 157 O ASP A 11 21.268 -13.531 0.783 1.00 0.00 O ATOM 158 CB ASP A 11 19.056 -14.009 2.416 1.00 0.00 C ATOM 159 CG ASP A 11 19.702 -15.034 3.327 1.00 0.00 C ATOM 160 OD1 ASP A 11 20.782 -14.751 3.894 1.00 0.00 O ATOM 161 OD2 ASP A 11 19.136 -16.138 3.472 1.00 0.00 O ATOM 0 H ASP A 11 18.666 -10.880 2.563 1.00 0.00 H new ATOM 0 HA ASP A 11 19.976 -12.398 3.491 1.00 0.00 H new ATOM 0 HB2 ASP A 11 18.014 -13.875 2.707 1.00 0.00 H new ATOM 0 HB3 ASP A 11 19.055 -14.387 1.394 1.00 0.00 H new ATOM 166 N ALA A 12 22.044 -11.921 2.141 1.00 0.00 N ATOM 167 CA ALA A 12 23.357 -11.892 1.520 1.00 0.00 C ATOM 168 C ALA A 12 24.339 -12.766 2.292 1.00 0.00 C ATOM 169 O ALA A 12 25.530 -12.791 1.985 1.00 0.00 O ATOM 170 CB ALA A 12 23.876 -10.463 1.426 1.00 0.00 C ATOM 0 H ALA A 12 21.928 -11.268 2.916 1.00 0.00 H new ATOM 0 HA ALA A 12 23.263 -12.291 0.510 1.00 0.00 H new ATOM 0 HB1 ALA A 12 24.860 -10.463 0.958 1.00 0.00 H new ATOM 0 HB2 ALA A 12 23.189 -9.865 0.826 1.00 0.00 H new ATOM 0 HB3 ALA A 12 23.950 -10.036 2.426 1.00 0.00 H new ATOM 176 N SER A 13 23.817 -13.496 3.285 1.00 0.00 N ATOM 177 CA SER A 13 24.635 -14.328 4.169 1.00 0.00 C ATOM 178 C SER A 13 25.606 -13.469 4.989 1.00 0.00 C ATOM 179 O SER A 13 25.892 -12.328 4.629 1.00 0.00 O ATOM 180 CB SER A 13 25.397 -15.390 3.360 1.00 0.00 C ATOM 181 OG SER A 13 24.674 -15.770 2.196 1.00 0.00 O ATOM 0 H SER A 13 22.819 -13.525 3.496 1.00 0.00 H new ATOM 0 HA SER A 13 23.969 -14.839 4.865 1.00 0.00 H new ATOM 0 HB2 SER A 13 26.374 -15.000 3.073 1.00 0.00 H new ATOM 0 HB3 SER A 13 25.574 -16.267 3.983 1.00 0.00 H new ATOM 0 HG SER A 13 25.183 -16.445 1.700 1.00 0.00 H new ATOM 187 N PRO A 14 26.126 -13.997 6.109 1.00 0.00 N ATOM 188 CA PRO A 14 27.092 -13.274 6.949 1.00 0.00 C ATOM 189 C PRO A 14 28.371 -12.913 6.189 1.00 0.00 C ATOM 190 O PRO A 14 29.163 -12.088 6.639 1.00 0.00 O ATOM 191 CB PRO A 14 27.399 -14.258 8.087 1.00 0.00 C ATOM 192 CG PRO A 14 26.946 -15.589 7.593 1.00 0.00 C ATOM 193 CD PRO A 14 25.802 -15.321 6.662 1.00 0.00 C ATOM 0 HA PRO A 14 26.690 -12.322 7.296 1.00 0.00 H new ATOM 0 HB2 PRO A 14 28.463 -14.268 8.322 1.00 0.00 H new ATOM 0 HB3 PRO A 14 26.874 -13.978 9.000 1.00 0.00 H new ATOM 0 HG2 PRO A 14 27.754 -16.109 7.078 1.00 0.00 H new ATOM 0 HG3 PRO A 14 26.634 -16.226 8.421 1.00 0.00 H new ATOM 0 HD2 PRO A 14 25.732 -16.078 5.881 1.00 0.00 H new ATOM 0 HD3 PRO A 14 24.847 -15.316 7.188 1.00 0.00 H new ATOM 201 N GLU A 15 28.567 -13.538 5.033 1.00 0.00 N ATOM 202 CA GLU A 15 29.733 -13.271 4.203 1.00 0.00 C ATOM 203 C GLU A 15 29.568 -11.964 3.429 1.00 0.00 C ATOM 204 O GLU A 15 30.292 -11.002 3.657 1.00 0.00 O ATOM 205 CB GLU A 15 29.965 -14.431 3.229 1.00 0.00 C ATOM 206 CG GLU A 15 30.254 -15.757 3.916 1.00 0.00 C ATOM 207 CD GLU A 15 31.485 -15.704 4.796 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.576 -15.376 4.286 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.370 -15.996 6.004 1.00 0.00 O ATOM 0 H GLU A 15 27.930 -14.236 4.649 1.00 0.00 H new ATOM 0 HA GLU A 15 30.599 -13.174 4.857 1.00 0.00 H new ATOM 0 HB2 GLU A 15 29.085 -14.544 2.596 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.799 -14.182 2.573 1.00 0.00 H new ATOM 0 HG2 GLU A 15 29.393 -16.044 4.520 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.386 -16.532 3.161 1.00 0.00 H new ATOM 216 N GLU A 16 28.586 -11.925 2.541 1.00 0.00 N ATOM 217 CA GLU A 16 28.405 -10.793 1.643 1.00 0.00 C ATOM 218 C GLU A 16 27.784 -9.613 2.372 1.00 0.00 C ATOM 219 O GLU A 16 28.053 -8.460 2.031 1.00 0.00 O ATOM 220 CB GLU A 16 27.540 -11.181 0.440 1.00 0.00 C ATOM 221 CG GLU A 16 28.331 -11.342 -0.847 1.00 0.00 C ATOM 222 CD GLU A 16 29.035 -12.679 -0.935 1.00 0.00 C ATOM 223 OE1 GLU A 16 28.354 -13.725 -0.863 1.00 0.00 O ATOM 224 OE2 GLU A 16 30.274 -12.695 -1.084 1.00 0.00 O ATOM 0 H GLU A 16 27.898 -12.669 2.422 1.00 0.00 H new ATOM 0 HA GLU A 16 29.390 -10.498 1.282 1.00 0.00 H new ATOM 0 HB2 GLU A 16 27.024 -12.116 0.660 1.00 0.00 H new ATOM 0 HB3 GLU A 16 26.773 -10.420 0.293 1.00 0.00 H new ATOM 0 HG2 GLU A 16 27.659 -11.233 -1.698 1.00 0.00 H new ATOM 0 HG3 GLU A 16 29.068 -10.542 -0.918 1.00 0.00 H new ATOM 231 N LEU A 17 26.959 -9.895 3.374 1.00 0.00 N ATOM 232 CA LEU A 17 26.374 -8.833 4.176 1.00 0.00 C ATOM 233 C LEU A 17 27.475 -8.037 4.855 1.00 0.00 C ATOM 234 O LEU A 17 27.505 -6.814 4.768 1.00 0.00 O ATOM 235 CB LEU A 17 25.414 -9.393 5.225 1.00 0.00 C ATOM 236 CG LEU A 17 24.472 -8.367 5.857 1.00 0.00 C ATOM 237 CD1 LEU A 17 23.030 -8.662 5.476 1.00 0.00 C ATOM 238 CD2 LEU A 17 24.636 -8.360 7.370 1.00 0.00 C ATOM 0 H LEU A 17 26.684 -10.839 3.646 1.00 0.00 H new ATOM 0 HA LEU A 17 25.805 -8.180 3.513 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.814 -10.178 4.764 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.999 -9.862 6.016 1.00 0.00 H new ATOM 0 HG LEU A 17 24.730 -7.378 5.477 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.374 -7.922 5.934 1.00 0.00 H new ATOM 0 HD12 LEU A 17 22.924 -8.619 4.392 1.00 0.00 H new ATOM 0 HD13 LEU A 17 22.757 -9.657 5.828 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.959 -7.625 7.806 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.402 -9.348 7.766 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.664 -8.102 7.623 1.00 0.00 H new ATOM 250 N ASN A 18 28.396 -8.746 5.498 1.00 0.00 N ATOM 251 CA ASN A 18 29.516 -8.109 6.178 1.00 0.00 C ATOM 252 C ASN A 18 30.525 -7.572 5.161 1.00 0.00 C ATOM 253 O ASN A 18 31.148 -6.526 5.383 1.00 0.00 O ATOM 254 CB ASN A 18 30.178 -9.096 7.161 1.00 0.00 C ATOM 255 CG ASN A 18 31.643 -9.375 6.860 1.00 0.00 C ATOM 256 OD1 ASN A 18 31.973 -10.157 5.967 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.533 -8.748 7.612 1.00 0.00 N ATOM 0 H ASN A 18 28.388 -9.764 5.562 1.00 0.00 H new ATOM 0 HA ASN A 18 29.143 -7.262 6.754 1.00 0.00 H new ATOM 0 HB2 ASN A 18 30.094 -8.698 8.172 1.00 0.00 H new ATOM 0 HB3 ASN A 18 29.628 -10.037 7.142 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.529 -8.905 7.461 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.223 -8.107 8.342 1.00 0.00 H new ATOM 264 N ARG A 19 30.663 -8.278 4.036 1.00 0.00 N ATOM 265 CA ARG A 19 31.565 -7.855 2.969 1.00 0.00 C ATOM 266 C ARG A 19 31.153 -6.484 2.439 1.00 0.00 C ATOM 267 O ARG A 19 31.919 -5.519 2.519 1.00 0.00 O ATOM 268 CB ARG A 19 31.560 -8.881 1.831 1.00 0.00 C ATOM 269 CG ARG A 19 32.934 -9.436 1.469 1.00 0.00 C ATOM 270 CD ARG A 19 33.855 -9.549 2.679 1.00 0.00 C ATOM 271 NE ARG A 19 33.401 -10.553 3.646 1.00 0.00 N ATOM 272 CZ ARG A 19 33.465 -11.875 3.458 1.00 0.00 C ATOM 273 NH1 ARG A 19 33.946 -12.378 2.324 1.00 0.00 N ATOM 274 NH2 ARG A 19 33.051 -12.694 4.415 1.00 0.00 N ATOM 0 H ARG A 19 30.161 -9.144 3.843 1.00 0.00 H new ATOM 0 HA ARG A 19 32.574 -7.786 3.375 1.00 0.00 H new ATOM 0 HB2 ARG A 19 30.910 -9.710 2.110 1.00 0.00 H new ATOM 0 HB3 ARG A 19 31.125 -8.419 0.945 1.00 0.00 H new ATOM 0 HG2 ARG A 19 32.817 -10.419 1.013 1.00 0.00 H new ATOM 0 HG3 ARG A 19 33.398 -8.791 0.722 1.00 0.00 H new ATOM 0 HD2 ARG A 19 34.860 -9.804 2.343 1.00 0.00 H new ATOM 0 HD3 ARG A 19 33.920 -8.579 3.172 1.00 0.00 H new ATOM 0 HE ARG A 19 33.008 -10.219 4.526 1.00 0.00 H new ATOM 0 HH11 ARG A 19 34.271 -11.753 1.586 1.00 0.00 H new ATOM 0 HH12 ARG A 19 33.990 -13.389 2.192 1.00 0.00 H new ATOM 0 HH21 ARG A 19 32.686 -12.314 5.289 1.00 0.00 H new ATOM 0 HH22 ARG A 19 33.097 -13.704 4.278 1.00 0.00 H new ATOM 288 N TYR A 20 29.930 -6.401 1.918 1.00 0.00 N ATOM 289 CA TYR A 20 29.408 -5.147 1.389 1.00 0.00 C ATOM 290 C TYR A 20 29.325 -4.104 2.499 1.00 0.00 C ATOM 291 O TYR A 20 29.535 -2.916 2.263 1.00 0.00 O ATOM 292 CB TYR A 20 28.030 -5.370 0.730 1.00 0.00 C ATOM 293 CG TYR A 20 26.894 -4.571 1.339 1.00 0.00 C ATOM 294 CD1 TYR A 20 26.591 -3.294 0.882 1.00 0.00 C ATOM 295 CD2 TYR A 20 26.120 -5.101 2.364 1.00 0.00 C ATOM 296 CE1 TYR A 20 25.554 -2.567 1.433 1.00 0.00 C ATOM 297 CE2 TYR A 20 25.080 -4.382 2.918 1.00 0.00 C ATOM 298 CZ TYR A 20 24.801 -3.117 2.448 1.00 0.00 C ATOM 299 OH TYR A 20 23.764 -2.401 2.993 1.00 0.00 O ATOM 0 H TYR A 20 29.284 -7.188 1.852 1.00 0.00 H new ATOM 0 HA TYR A 20 30.088 -4.776 0.622 1.00 0.00 H new ATOM 0 HB2 TYR A 20 28.105 -5.119 -0.328 1.00 0.00 H new ATOM 0 HB3 TYR A 20 27.782 -6.430 0.790 1.00 0.00 H new ATOM 0 HD1 TYR A 20 27.176 -2.863 0.083 1.00 0.00 H new ATOM 0 HD2 TYR A 20 26.336 -6.093 2.734 1.00 0.00 H new ATOM 0 HE1 TYR A 20 25.334 -1.574 1.071 1.00 0.00 H new ATOM 0 HE2 TYR A 20 24.489 -4.808 3.715 1.00 0.00 H new ATOM 0 HH TYR A 20 23.334 -2.931 3.696 1.00 0.00 H new ATOM 309 N TYR A 21 29.042 -4.576 3.709 1.00 0.00 N ATOM 310 CA TYR A 21 28.916 -3.723 4.884 1.00 0.00 C ATOM 311 C TYR A 21 30.109 -2.799 5.039 1.00 0.00 C ATOM 312 O TYR A 21 29.986 -1.576 4.933 1.00 0.00 O ATOM 313 CB TYR A 21 28.801 -4.591 6.133 1.00 0.00 C ATOM 314 CG TYR A 21 27.781 -4.105 7.125 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.457 -4.504 7.037 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.146 -3.255 8.153 1.00 0.00 C ATOM 317 CE1 TYR A 21 25.522 -4.065 7.947 1.00 0.00 C ATOM 318 CE2 TYR A 21 27.221 -2.809 9.068 1.00 0.00 C ATOM 319 CZ TYR A 21 25.907 -3.217 8.963 1.00 0.00 C ATOM 320 OH TYR A 21 24.974 -2.777 9.876 1.00 0.00 O ATOM 0 H TYR A 21 28.893 -5.566 3.902 1.00 0.00 H new ATOM 0 HA TYR A 21 28.022 -3.112 4.755 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.546 -5.608 5.834 1.00 0.00 H new ATOM 0 HB3 TYR A 21 29.774 -4.637 6.622 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.154 -5.170 6.242 1.00 0.00 H new ATOM 0 HD2 TYR A 21 29.174 -2.936 8.239 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.493 -4.383 7.865 1.00 0.00 H new ATOM 0 HE2 TYR A 21 27.521 -2.144 9.864 1.00 0.00 H new ATOM 0 HH TYR A 21 25.407 -2.187 10.528 1.00 0.00 H new ATOM 330 N ALA A 22 31.266 -3.388 5.287 1.00 0.00 N ATOM 331 CA ALA A 22 32.455 -2.610 5.558 1.00 0.00 C ATOM 332 C ALA A 22 33.010 -1.978 4.289 1.00 0.00 C ATOM 333 O ALA A 22 33.653 -0.933 4.345 1.00 0.00 O ATOM 334 CB ALA A 22 33.494 -3.460 6.258 1.00 0.00 C ATOM 0 H ALA A 22 31.404 -4.398 5.306 1.00 0.00 H new ATOM 0 HA ALA A 22 32.182 -1.793 6.225 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.382 -2.860 6.455 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.088 -3.828 7.201 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.760 -4.305 5.623 1.00 0.00 H new ATOM 340 N SER A 23 32.753 -2.598 3.140 1.00 0.00 N ATOM 341 CA SER A 23 33.163 -2.022 1.866 1.00 0.00 C ATOM 342 C SER A 23 32.419 -0.712 1.605 1.00 0.00 C ATOM 343 O SER A 23 32.990 0.249 1.097 1.00 0.00 O ATOM 344 CB SER A 23 32.907 -3.008 0.727 1.00 0.00 C ATOM 345 OG SER A 23 33.607 -4.222 0.943 1.00 0.00 O ATOM 0 H SER A 23 32.267 -3.492 3.066 1.00 0.00 H new ATOM 0 HA SER A 23 34.232 -1.812 1.914 1.00 0.00 H new ATOM 0 HB2 SER A 23 31.839 -3.209 0.647 1.00 0.00 H new ATOM 0 HB3 SER A 23 33.220 -2.566 -0.219 1.00 0.00 H new ATOM 0 HG SER A 23 32.999 -4.885 1.332 1.00 0.00 H new ATOM 351 N LEU A 24 31.149 -0.680 1.982 1.00 0.00 N ATOM 352 CA LEU A 24 30.319 0.496 1.817 1.00 0.00 C ATOM 353 C LEU A 24 30.708 1.533 2.847 1.00 0.00 C ATOM 354 O LEU A 24 30.875 2.698 2.525 1.00 0.00 O ATOM 355 CB LEU A 24 28.836 0.128 1.974 1.00 0.00 C ATOM 356 CG LEU A 24 27.933 1.233 2.535 1.00 0.00 C ATOM 357 CD1 LEU A 24 27.262 2.010 1.410 1.00 0.00 C ATOM 358 CD2 LEU A 24 26.890 0.640 3.473 1.00 0.00 C ATOM 0 H LEU A 24 30.668 -1.471 2.411 1.00 0.00 H new ATOM 0 HA LEU A 24 30.470 0.903 0.817 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.450 -0.172 1.000 1.00 0.00 H new ATOM 0 HB3 LEU A 24 28.763 -0.742 2.627 1.00 0.00 H new ATOM 0 HG LEU A 24 28.554 1.927 3.101 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.627 2.788 1.834 1.00 0.00 H new ATOM 0 HD12 LEU A 24 28.024 2.467 0.779 1.00 0.00 H new ATOM 0 HD13 LEU A 24 26.654 1.332 0.811 1.00 0.00 H new ATOM 0 HD21 LEU A 24 26.257 1.437 3.863 1.00 0.00 H new ATOM 0 HD22 LEU A 24 26.276 -0.077 2.928 1.00 0.00 H new ATOM 0 HD23 LEU A 24 27.389 0.136 4.300 1.00 0.00 H new ATOM 370 N ARG A 25 30.876 1.089 4.083 1.00 0.00 N ATOM 371 CA ARG A 25 31.213 1.984 5.174 1.00 0.00 C ATOM 372 C ARG A 25 32.563 2.647 4.941 1.00 0.00 C ATOM 373 O ARG A 25 32.700 3.851 5.112 1.00 0.00 O ATOM 374 CB ARG A 25 31.212 1.233 6.505 1.00 0.00 C ATOM 375 CG ARG A 25 29.980 1.515 7.343 1.00 0.00 C ATOM 376 CD ARG A 25 29.313 0.232 7.807 1.00 0.00 C ATOM 377 NE ARG A 25 28.638 0.403 9.098 1.00 0.00 N ATOM 378 CZ ARG A 25 29.270 0.410 10.277 1.00 0.00 C ATOM 379 NH1 ARG A 25 30.580 0.203 10.335 1.00 0.00 N ATOM 380 NH2 ARG A 25 28.588 0.604 11.400 1.00 0.00 N ATOM 0 H ARG A 25 30.784 0.110 4.354 1.00 0.00 H new ATOM 0 HA ARG A 25 30.454 2.765 5.214 1.00 0.00 H new ATOM 0 HB2 ARG A 25 31.276 0.162 6.312 1.00 0.00 H new ATOM 0 HB3 ARG A 25 32.101 1.508 7.072 1.00 0.00 H new ATOM 0 HG2 ARG A 25 30.258 2.115 8.209 1.00 0.00 H new ATOM 0 HG3 ARG A 25 29.271 2.105 6.762 1.00 0.00 H new ATOM 0 HD2 ARG A 25 28.589 -0.092 7.059 1.00 0.00 H new ATOM 0 HD3 ARG A 25 30.061 -0.557 7.890 1.00 0.00 H new ATOM 0 HE ARG A 25 27.625 0.524 9.097 1.00 0.00 H new ATOM 0 HH11 ARG A 25 31.109 0.038 9.478 1.00 0.00 H new ATOM 0 HH12 ARG A 25 31.058 0.209 11.236 1.00 0.00 H new ATOM 0 HH21 ARG A 25 27.579 0.748 11.365 1.00 0.00 H new ATOM 0 HH22 ARG A 25 29.073 0.609 12.297 1.00 0.00 H new ATOM 394 N HIS A 26 33.555 1.867 4.524 1.00 0.00 N ATOM 395 CA HIS A 26 34.895 2.406 4.312 1.00 0.00 C ATOM 396 C HIS A 26 34.957 3.257 3.054 1.00 0.00 C ATOM 397 O HIS A 26 35.591 4.311 3.050 1.00 0.00 O ATOM 398 CB HIS A 26 35.936 1.290 4.250 1.00 0.00 C ATOM 399 CG HIS A 26 37.043 1.463 5.244 1.00 0.00 C ATOM 400 ND1 HIS A 26 37.289 2.651 5.911 1.00 0.00 N ATOM 401 CD2 HIS A 26 37.970 0.585 5.692 1.00 0.00 C ATOM 402 CE1 HIS A 26 38.320 2.490 6.719 1.00 0.00 C ATOM 403 NE2 HIS A 26 38.749 1.247 6.608 1.00 0.00 N ATOM 0 H HIS A 26 33.460 0.871 4.328 1.00 0.00 H new ATOM 0 HA HIS A 26 35.126 3.044 5.165 1.00 0.00 H new ATOM 0 HB2 HIS A 26 35.445 0.333 4.425 1.00 0.00 H new ATOM 0 HB3 HIS A 26 36.360 1.252 3.246 1.00 0.00 H new ATOM 0 HD1 HIS A 26 36.758 3.514 5.796 1.00 0.00 H new ATOM 0 HD2 HIS A 26 38.077 -0.445 5.386 1.00 0.00 H new ATOM 0 HE1 HIS A 26 38.742 3.248 7.363 1.00 0.00 H new ATOM 412 N TYR A 27 34.301 2.810 1.987 1.00 0.00 N ATOM 413 CA TYR A 27 34.238 3.597 0.759 1.00 0.00 C ATOM 414 C TYR A 27 33.506 4.903 1.032 1.00 0.00 C ATOM 415 O TYR A 27 33.995 5.979 0.695 1.00 0.00 O ATOM 416 CB TYR A 27 33.544 2.812 -0.368 1.00 0.00 C ATOM 417 CG TYR A 27 33.064 3.670 -1.523 1.00 0.00 C ATOM 418 CD1 TYR A 27 33.926 4.055 -2.544 1.00 0.00 C ATOM 419 CD2 TYR A 27 31.744 4.098 -1.590 1.00 0.00 C ATOM 420 CE1 TYR A 27 33.484 4.844 -3.592 1.00 0.00 C ATOM 421 CE2 TYR A 27 31.294 4.886 -2.632 1.00 0.00 C ATOM 422 CZ TYR A 27 32.166 5.258 -3.630 1.00 0.00 C ATOM 423 OH TYR A 27 31.719 6.050 -4.670 1.00 0.00 O ATOM 0 H TYR A 27 33.810 1.917 1.947 1.00 0.00 H new ATOM 0 HA TYR A 27 35.254 3.815 0.430 1.00 0.00 H new ATOM 0 HB2 TYR A 27 34.235 2.062 -0.751 1.00 0.00 H new ATOM 0 HB3 TYR A 27 32.692 2.276 0.050 1.00 0.00 H new ATOM 0 HD1 TYR A 27 34.957 3.733 -2.519 1.00 0.00 H new ATOM 0 HD2 TYR A 27 31.055 3.809 -0.811 1.00 0.00 H new ATOM 0 HE1 TYR A 27 34.166 5.135 -4.377 1.00 0.00 H new ATOM 0 HE2 TYR A 27 30.264 5.208 -2.663 1.00 0.00 H new ATOM 0 HH TYR A 27 31.439 5.481 -5.417 1.00 0.00 H new ATOM 433 N LEU A 28 32.348 4.796 1.675 1.00 0.00 N ATOM 434 CA LEU A 28 31.532 5.972 1.988 1.00 0.00 C ATOM 435 C LEU A 28 32.282 6.946 2.896 1.00 0.00 C ATOM 436 O LEU A 28 32.286 8.151 2.656 1.00 0.00 O ATOM 437 CB LEU A 28 30.223 5.554 2.669 1.00 0.00 C ATOM 438 CG LEU A 28 28.963 5.626 1.798 1.00 0.00 C ATOM 439 CD1 LEU A 28 29.098 4.736 0.573 1.00 0.00 C ATOM 440 CD2 LEU A 28 27.738 5.240 2.614 1.00 0.00 C ATOM 0 H LEU A 28 31.951 3.911 1.990 1.00 0.00 H new ATOM 0 HA LEU A 28 31.310 6.473 1.045 1.00 0.00 H new ATOM 0 HB2 LEU A 28 30.334 4.531 3.030 1.00 0.00 H new ATOM 0 HB3 LEU A 28 30.073 6.186 3.544 1.00 0.00 H new ATOM 0 HG LEU A 28 28.841 6.652 1.452 1.00 0.00 H new ATOM 0 HD11 LEU A 28 28.191 4.805 -0.028 1.00 0.00 H new ATOM 0 HD12 LEU A 28 29.953 5.061 -0.020 1.00 0.00 H new ATOM 0 HD13 LEU A 28 29.247 3.703 0.888 1.00 0.00 H new ATOM 0 HD21 LEU A 28 26.850 5.295 1.985 1.00 0.00 H new ATOM 0 HD22 LEU A 28 27.856 4.223 2.988 1.00 0.00 H new ATOM 0 HD23 LEU A 28 27.630 5.925 3.455 1.00 0.00 H new ATOM 452 N ASN A 29 32.926 6.413 3.927 1.00 0.00 N ATOM 453 CA ASN A 29 33.546 7.243 4.956 1.00 0.00 C ATOM 454 C ASN A 29 34.836 7.903 4.474 1.00 0.00 C ATOM 455 O ASN A 29 35.136 9.030 4.862 1.00 0.00 O ATOM 456 CB ASN A 29 33.795 6.414 6.232 1.00 0.00 C ATOM 457 CG ASN A 29 35.264 6.134 6.518 1.00 0.00 C ATOM 458 OD1 ASN A 29 35.838 5.158 6.023 1.00 0.00 O ATOM 459 ND2 ASN A 29 35.874 6.974 7.340 1.00 0.00 N ATOM 0 H ASN A 29 33.033 5.409 4.074 1.00 0.00 H new ATOM 0 HA ASN A 29 32.850 8.049 5.187 1.00 0.00 H new ATOM 0 HB2 ASN A 29 33.365 6.941 7.084 1.00 0.00 H new ATOM 0 HB3 ASN A 29 33.266 5.465 6.144 1.00 0.00 H new ATOM 0 HD21 ASN A 29 36.853 6.827 7.585 1.00 0.00 H new ATOM 0 HD22 ASN A 29 35.365 7.768 7.728 1.00 0.00 H new ATOM 466 N LEU A 30 35.589 7.223 3.622 1.00 0.00 N ATOM 467 CA LEU A 30 36.890 7.732 3.205 1.00 0.00 C ATOM 468 C LEU A 30 36.787 8.612 1.961 1.00 0.00 C ATOM 469 O LEU A 30 37.624 9.491 1.746 1.00 0.00 O ATOM 470 CB LEU A 30 37.859 6.576 2.954 1.00 0.00 C ATOM 471 CG LEU A 30 38.754 6.218 4.141 1.00 0.00 C ATOM 472 CD1 LEU A 30 39.539 4.947 3.859 1.00 0.00 C ATOM 473 CD2 LEU A 30 39.695 7.371 4.460 1.00 0.00 C ATOM 0 H LEU A 30 35.327 6.328 3.209 1.00 0.00 H new ATOM 0 HA LEU A 30 37.272 8.352 4.016 1.00 0.00 H new ATOM 0 HB2 LEU A 30 37.284 5.694 2.672 1.00 0.00 H new ATOM 0 HB3 LEU A 30 38.492 6.830 2.104 1.00 0.00 H new ATOM 0 HG LEU A 30 38.120 6.038 5.009 1.00 0.00 H new ATOM 0 HD11 LEU A 30 40.169 4.711 4.716 1.00 0.00 H new ATOM 0 HD12 LEU A 30 38.847 4.124 3.680 1.00 0.00 H new ATOM 0 HD13 LEU A 30 40.165 5.094 2.978 1.00 0.00 H new ATOM 0 HD21 LEU A 30 40.326 7.102 5.307 1.00 0.00 H new ATOM 0 HD22 LEU A 30 40.321 7.580 3.593 1.00 0.00 H new ATOM 0 HD23 LEU A 30 39.112 8.258 4.709 1.00 0.00 H new ATOM 485 N VAL A 31 35.759 8.392 1.151 1.00 0.00 N ATOM 486 CA VAL A 31 35.601 9.147 -0.088 1.00 0.00 C ATOM 487 C VAL A 31 34.966 10.519 0.165 1.00 0.00 C ATOM 488 O VAL A 31 34.818 11.323 -0.757 1.00 0.00 O ATOM 489 CB VAL A 31 34.774 8.352 -1.131 1.00 0.00 C ATOM 490 CG1 VAL A 31 33.280 8.632 -1.000 1.00 0.00 C ATOM 491 CG2 VAL A 31 35.259 8.655 -2.541 1.00 0.00 C ATOM 0 H VAL A 31 35.027 7.703 1.326 1.00 0.00 H new ATOM 0 HA VAL A 31 36.600 9.308 -0.494 1.00 0.00 H new ATOM 0 HB VAL A 31 34.925 7.291 -0.932 1.00 0.00 H new ATOM 0 HG11 VAL A 31 32.735 8.056 -1.748 1.00 0.00 H new ATOM 0 HG12 VAL A 31 32.942 8.345 -0.004 1.00 0.00 H new ATOM 0 HG13 VAL A 31 33.094 9.695 -1.154 1.00 0.00 H new ATOM 0 HG21 VAL A 31 34.667 8.088 -3.259 1.00 0.00 H new ATOM 0 HG22 VAL A 31 35.150 9.721 -2.742 1.00 0.00 H new ATOM 0 HG23 VAL A 31 36.308 8.374 -2.633 1.00 0.00 H new ATOM 501 N THR A 32 34.634 10.791 1.424 1.00 0.00 N ATOM 502 CA THR A 32 33.972 12.039 1.798 1.00 0.00 C ATOM 503 C THR A 32 34.808 13.254 1.400 1.00 0.00 C ATOM 504 O THR A 32 34.278 14.274 0.960 1.00 0.00 O ATOM 505 CB THR A 32 33.707 12.096 3.313 1.00 0.00 C ATOM 506 OG1 THR A 32 34.813 11.520 4.026 1.00 0.00 O ATOM 507 CG2 THR A 32 32.424 11.362 3.671 1.00 0.00 C ATOM 0 H THR A 32 34.813 10.161 2.206 1.00 0.00 H new ATOM 0 HA THR A 32 33.023 12.064 1.262 1.00 0.00 H new ATOM 0 HB THR A 32 33.595 13.142 3.600 1.00 0.00 H new ATOM 0 HG1 THR A 32 34.664 10.558 4.138 1.00 0.00 H new ATOM 0 HG21 THR A 32 32.261 11.418 4.747 1.00 0.00 H new ATOM 0 HG22 THR A 32 31.584 11.824 3.152 1.00 0.00 H new ATOM 0 HG23 THR A 32 32.506 10.318 3.370 1.00 0.00 H new ATOM 515 N ARG A 33 36.122 13.130 1.544 1.00 0.00 N ATOM 516 CA ARG A 33 37.031 14.229 1.249 1.00 0.00 C ATOM 517 C ARG A 33 37.551 14.150 -0.185 1.00 0.00 C ATOM 518 O ARG A 33 38.335 15.001 -0.606 1.00 0.00 O ATOM 519 CB ARG A 33 38.206 14.214 2.229 1.00 0.00 C ATOM 520 CG ARG A 33 38.416 15.535 2.950 1.00 0.00 C ATOM 521 CD ARG A 33 38.834 16.632 1.986 1.00 0.00 C ATOM 522 NE ARG A 33 39.279 17.837 2.676 1.00 0.00 N ATOM 523 CZ ARG A 33 38.644 19.006 2.611 1.00 0.00 C ATOM 524 NH1 ARG A 33 37.484 19.106 1.974 1.00 0.00 N ATOM 525 NH2 ARG A 33 39.149 20.074 3.209 1.00 0.00 N ATOM 0 H ARG A 33 36.582 12.277 1.864 1.00 0.00 H new ATOM 0 HA ARG A 33 36.478 15.162 1.358 1.00 0.00 H new ATOM 0 HB2 ARG A 33 38.042 13.429 2.967 1.00 0.00 H new ATOM 0 HB3 ARG A 33 39.116 13.957 1.687 1.00 0.00 H new ATOM 0 HG2 ARG A 33 37.496 15.825 3.457 1.00 0.00 H new ATOM 0 HG3 ARG A 33 39.179 15.414 3.719 1.00 0.00 H new ATOM 0 HD2 ARG A 33 39.637 16.264 1.347 1.00 0.00 H new ATOM 0 HD3 ARG A 33 37.996 16.878 1.334 1.00 0.00 H new ATOM 0 HE ARG A 33 40.126 17.781 3.241 1.00 0.00 H new ATOM 0 HH11 ARG A 33 37.073 18.284 1.530 1.00 0.00 H new ATOM 0 HH12 ARG A 33 37.003 20.004 1.928 1.00 0.00 H new ATOM 0 HH21 ARG A 33 40.028 20.004 3.722 1.00 0.00 H new ATOM 0 HH22 ARG A 33 38.659 20.967 3.157 1.00 0.00 H new ATOM 539 N GLN A 34 37.097 13.136 -0.924 1.00 0.00 N ATOM 540 CA GLN A 34 37.560 12.879 -2.292 1.00 0.00 C ATOM 541 C GLN A 34 39.065 12.603 -2.315 1.00 0.00 C ATOM 542 O GLN A 34 39.485 11.445 -2.269 1.00 0.00 O ATOM 543 CB GLN A 34 37.216 14.047 -3.219 1.00 0.00 C ATOM 544 CG GLN A 34 36.891 13.617 -4.640 1.00 0.00 C ATOM 545 CD GLN A 34 35.534 14.105 -5.097 1.00 0.00 C ATOM 546 OE1 GLN A 34 35.410 15.192 -5.658 1.00 0.00 O ATOM 547 NE2 GLN A 34 34.509 13.305 -4.863 1.00 0.00 N ATOM 0 H GLN A 34 36.399 12.470 -0.593 1.00 0.00 H new ATOM 0 HA GLN A 34 37.042 11.992 -2.657 1.00 0.00 H new ATOM 0 HB2 GLN A 34 36.364 14.588 -2.808 1.00 0.00 H new ATOM 0 HB3 GLN A 34 38.055 14.742 -3.241 1.00 0.00 H new ATOM 0 HG2 GLN A 34 37.657 13.998 -5.316 1.00 0.00 H new ATOM 0 HG3 GLN A 34 36.923 12.529 -4.703 1.00 0.00 H new ATOM 0 HE21 GLN A 34 34.656 12.411 -4.394 1.00 0.00 H new ATOM 0 HE22 GLN A 34 33.570 13.581 -5.151 1.00 0.00 H new ATOM 556 N ARG A 35 39.857 13.677 -2.400 1.00 0.00 N ATOM 557 CA ARG A 35 41.319 13.613 -2.338 1.00 0.00 C ATOM 558 C ARG A 35 41.923 13.028 -3.611 1.00 0.00 C ATOM 559 O ARG A 35 42.636 13.725 -4.332 1.00 0.00 O ATOM 560 CB ARG A 35 41.789 12.817 -1.114 1.00 0.00 C ATOM 561 CG ARG A 35 43.299 12.640 -1.043 1.00 0.00 C ATOM 562 CD ARG A 35 43.952 13.746 -0.229 1.00 0.00 C ATOM 563 NE ARG A 35 45.150 13.281 0.463 1.00 0.00 N ATOM 564 CZ ARG A 35 45.271 13.234 1.786 1.00 0.00 C ATOM 565 NH1 ARG A 35 44.274 13.631 2.568 1.00 0.00 N ATOM 566 NH2 ARG A 35 46.390 12.783 2.331 1.00 0.00 N ATOM 0 H ARG A 35 39.496 14.624 -2.515 1.00 0.00 H new ATOM 0 HA ARG A 35 41.673 14.640 -2.244 1.00 0.00 H new ATOM 0 HB2 ARG A 35 41.448 13.322 -0.210 1.00 0.00 H new ATOM 0 HB3 ARG A 35 41.317 11.835 -1.127 1.00 0.00 H new ATOM 0 HG2 ARG A 35 43.532 11.673 -0.598 1.00 0.00 H new ATOM 0 HG3 ARG A 35 43.714 12.635 -2.051 1.00 0.00 H new ATOM 0 HD2 ARG A 35 44.212 14.575 -0.887 1.00 0.00 H new ATOM 0 HD3 ARG A 35 43.238 14.130 0.500 1.00 0.00 H new ATOM 0 HE ARG A 35 45.942 12.974 -0.102 1.00 0.00 H new ATOM 0 HH11 ARG A 35 43.407 13.975 2.154 1.00 0.00 H new ATOM 0 HH12 ARG A 35 44.375 13.592 3.582 1.00 0.00 H new ATOM 0 HH21 ARG A 35 47.158 12.472 1.736 1.00 0.00 H new ATOM 0 HH22 ARG A 35 46.484 12.746 3.346 1.00 0.00 H new ATOM 580 N TYR A 36 41.620 11.758 -3.875 1.00 0.00 N ATOM 581 CA TYR A 36 42.217 11.011 -4.980 1.00 0.00 C ATOM 582 C TYR A 36 43.722 10.847 -4.757 1.00 0.00 C ATOM 583 O TYR A 36 44.121 9.868 -4.094 1.00 0.00 O ATOM 584 CB TYR A 36 41.934 11.681 -6.333 1.00 0.00 C ATOM 585 CG TYR A 36 42.256 10.802 -7.525 1.00 0.00 C ATOM 586 CD1 TYR A 36 41.400 9.780 -7.910 1.00 0.00 C ATOM 587 CD2 TYR A 36 43.419 10.994 -8.260 1.00 0.00 C ATOM 588 CE1 TYR A 36 41.696 8.973 -8.991 1.00 0.00 C ATOM 589 CE2 TYR A 36 43.722 10.189 -9.340 1.00 0.00 C ATOM 590 CZ TYR A 36 42.858 9.182 -9.702 1.00 0.00 C ATOM 591 OH TYR A 36 43.163 8.372 -10.777 1.00 0.00 O ATOM 0 H TYR A 36 40.951 11.217 -3.327 1.00 0.00 H new ATOM 0 HA TYR A 36 41.757 10.023 -5.005 1.00 0.00 H new ATOM 0 HB2 TYR A 36 40.883 11.965 -6.375 1.00 0.00 H new ATOM 0 HB3 TYR A 36 42.516 12.600 -6.402 1.00 0.00 H new ATOM 0 HD1 TYR A 36 40.488 9.613 -7.356 1.00 0.00 H new ATOM 0 HD2 TYR A 36 44.098 11.787 -7.982 1.00 0.00 H new ATOM 0 HE1 TYR A 36 41.020 8.181 -9.278 1.00 0.00 H new ATOM 0 HE2 TYR A 36 44.633 10.349 -9.898 1.00 0.00 H new ATOM 0 HH TYR A 36 44.016 8.655 -11.168 1.00 0.00 H new HETATM 601 N NH2 A 37 44.541 11.754 -5.269 1.00 0.00 N TER 604 NH2 A 37