USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 289 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 44 GLN : amide:sc= -0.18 K(o=-0.11,f=0.66) USER MOD Set 1.2: A 45 HIS : no HD1:sc= 0.0716 K(o=-0.11,f=0.66) USER MOD Set 2.1: A 29 ASN : amide:sc= 0.409! C(o=1.5!,f=-4.9!) USER MOD Set 2.2: A 34 ASN : amide:sc= 1.11 K(o=1.5,f=-3.5) USER MOD Set 3.1: A 2 SER OG : rot -131:sc= 1.46 USER MOD Set 3.2: A 24 LYS NZ :NH3+ -156:sc= 2.24 (180deg=1.85) USER MOD Single : A 1 GLY N :NH3+ -119:sc= 0.0757 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.0916 X(o=-0.092,f=-0.092) USER MOD Single : A 7 GLN : amide:sc= 1.11 K(o=1.1,f=-0.079) USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 16 SER OG : rot 80:sc= 1.24 USER MOD Single : A 20 GLN : amide:sc= 0.197 K(o=0.2,f=-3.2!) USER MOD Single : A 35 SER OG : rot 58:sc= 1.34 USER MOD Single : A 43 HIS : no HD1:sc= -3.26! C(o=-3.3!,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.028 5.286 0.413 1.00 0.00 N ATOM 2 CA GLY A 1 4.378 5.105 1.703 1.00 0.00 C ATOM 3 C GLY A 1 3.429 6.259 2.045 1.00 0.00 C ATOM 4 O GLY A 1 3.324 7.228 1.294 1.00 0.00 O ATOM 0 H1 GLY A 1 4.770 4.502 -0.219 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.720 6.186 -0.008 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.060 5.300 0.543 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.820 4.169 1.698 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.137 5.019 2.481 1.00 0.00 H new ATOM 8 N SER A 2 2.755 6.131 3.199 1.00 0.00 N ATOM 9 CA SER A 2 1.649 6.968 3.696 1.00 0.00 C ATOM 10 C SER A 2 0.334 6.664 2.960 1.00 0.00 C ATOM 11 O SER A 2 0.315 6.724 1.731 1.00 0.00 O ATOM 12 CB SER A 2 1.956 8.467 3.594 1.00 0.00 C ATOM 13 OG SER A 2 1.158 9.166 4.529 1.00 0.00 O ATOM 0 H SER A 2 2.985 5.386 3.857 1.00 0.00 H new ATOM 0 HA SER A 2 1.535 6.715 4.750 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.013 8.649 3.791 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.753 8.825 2.585 1.00 0.00 H new ATOM 0 HG SER A 2 0.719 9.921 4.085 1.00 0.00 H new ATOM 19 N PRO A 3 -0.776 6.350 3.658 1.00 0.00 N ATOM 20 CA PRO A 3 -2.078 6.192 3.017 1.00 0.00 C ATOM 21 C PRO A 3 -2.548 7.577 2.516 1.00 0.00 C ATOM 22 O PRO A 3 -2.764 8.466 3.342 1.00 0.00 O ATOM 23 CB PRO A 3 -2.971 5.560 4.087 1.00 0.00 C ATOM 24 CG PRO A 3 -2.403 6.106 5.399 1.00 0.00 C ATOM 25 CD PRO A 3 -0.905 6.222 5.106 1.00 0.00 C ATOM 0 HA PRO A 3 -2.083 5.552 2.135 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -4.016 5.841 3.955 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.927 4.471 4.054 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -2.839 7.071 5.657 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -2.600 5.434 6.234 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.476 7.087 5.612 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -0.370 5.344 5.467 1.00 0.00 H new ATOM 33 N PRO A 4 -2.622 7.813 1.188 1.00 0.00 N ATOM 34 CA PRO A 4 -2.547 9.161 0.621 1.00 0.00 C ATOM 35 C PRO A 4 -3.852 9.954 0.700 1.00 0.00 C ATOM 36 O PRO A 4 -3.884 11.007 1.335 1.00 0.00 O ATOM 37 CB PRO A 4 -2.072 8.952 -0.822 1.00 0.00 C ATOM 38 CG PRO A 4 -2.577 7.562 -1.196 1.00 0.00 C ATOM 39 CD PRO A 4 -2.505 6.811 0.131 1.00 0.00 C ATOM 0 HA PRO A 4 -1.862 9.781 1.199 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -2.478 9.714 -1.487 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -0.986 9.012 -0.894 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.593 7.593 -1.589 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.954 7.096 -1.959 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.307 6.076 0.204 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.565 6.266 0.217 1.00 0.00 H new ATOM 47 N GLN A 5 -4.906 9.476 0.022 1.00 0.00 N ATOM 48 CA GLN A 5 -6.205 10.126 -0.214 1.00 0.00 C ATOM 49 C GLN A 5 -6.147 11.496 -0.925 1.00 0.00 C ATOM 50 O GLN A 5 -6.837 11.674 -1.922 1.00 0.00 O ATOM 51 CB GLN A 5 -7.003 10.181 1.099 1.00 0.00 C ATOM 52 CG GLN A 5 -7.690 8.849 1.443 1.00 0.00 C ATOM 53 CD GLN A 5 -8.836 8.516 0.492 1.00 0.00 C ATOM 54 OE1 GLN A 5 -9.808 9.243 0.376 1.00 0.00 O ATOM 55 NE2 GLN A 5 -8.771 7.405 -0.219 1.00 0.00 N ATOM 0 H GLN A 5 -4.870 8.553 -0.410 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.728 9.499 -0.936 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.333 10.458 1.913 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -7.758 10.964 1.026 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.953 8.046 1.413 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.071 8.894 2.463 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.963 6.789 -0.130 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -9.529 7.163 -0.857 1.00 0.00 H new ATOM 64 N CYS A 6 -5.354 12.452 -0.432 1.00 0.00 N ATOM 65 CA CYS A 6 -5.168 13.783 -1.015 1.00 0.00 C ATOM 66 C CYS A 6 -4.233 13.697 -2.233 1.00 0.00 C ATOM 67 O CYS A 6 -4.638 13.984 -3.356 1.00 0.00 O ATOM 68 CB CYS A 6 -4.612 14.746 0.058 1.00 0.00 C ATOM 69 SG CYS A 6 -5.738 15.971 0.799 1.00 0.00 S ATOM 0 H CYS A 6 -4.804 12.314 0.416 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.127 14.172 -1.358 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.204 14.140 0.867 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.778 15.289 -0.386 1.00 0.00 H new ATOM 74 N GLN A 7 -2.970 13.320 -1.995 1.00 0.00 N ATOM 75 CA GLN A 7 -1.886 13.206 -2.974 1.00 0.00 C ATOM 76 C GLN A 7 -0.928 12.091 -2.498 1.00 0.00 C ATOM 77 O GLN A 7 -0.920 11.792 -1.297 1.00 0.00 O ATOM 78 CB GLN A 7 -1.117 14.547 -3.107 1.00 0.00 C ATOM 79 CG GLN A 7 -1.974 15.825 -3.084 1.00 0.00 C ATOM 80 CD GLN A 7 -1.125 17.078 -3.267 1.00 0.00 C ATOM 81 OE1 GLN A 7 -0.923 17.552 -4.375 1.00 0.00 O ATOM 82 NE2 GLN A 7 -0.601 17.662 -2.206 1.00 0.00 N ATOM 0 H GLN A 7 -2.661 13.072 -1.055 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.299 12.964 -3.953 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.390 14.607 -2.297 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.554 14.528 -4.040 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.723 15.775 -3.874 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.512 15.885 -2.138 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.764 17.273 -1.277 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.033 18.502 -2.315 1.00 0.00 H new ATOM 91 N PRO A 8 -0.102 11.477 -3.374 1.00 0.00 N ATOM 92 CA PRO A 8 0.824 10.404 -2.996 1.00 0.00 C ATOM 93 C PRO A 8 1.904 10.887 -2.011 1.00 0.00 C ATOM 94 O PRO A 8 2.951 11.389 -2.410 1.00 0.00 O ATOM 95 CB PRO A 8 1.387 9.847 -4.310 1.00 0.00 C ATOM 96 CG PRO A 8 1.238 11.013 -5.286 1.00 0.00 C ATOM 97 CD PRO A 8 -0.045 11.694 -4.813 1.00 0.00 C ATOM 0 HA PRO A 8 0.316 9.612 -2.445 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.428 9.544 -4.204 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.832 8.970 -4.645 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.093 11.688 -5.242 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.156 10.669 -6.317 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.032 12.758 -5.048 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.918 11.269 -5.307 1.00 0.00 H new ATOM 105 N GLY A 9 1.621 10.725 -0.713 1.00 0.00 N ATOM 106 CA GLY A 9 2.479 11.110 0.411 1.00 0.00 C ATOM 107 C GLY A 9 1.730 11.684 1.611 1.00 0.00 C ATOM 108 O GLY A 9 2.247 11.713 2.728 1.00 0.00 O ATOM 0 H GLY A 9 0.746 10.302 -0.405 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.045 10.237 0.736 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.203 11.847 0.064 1.00 0.00 H new ATOM 112 N GLU A 10 0.494 12.110 1.386 1.00 0.00 N ATOM 113 CA GLU A 10 -0.331 12.851 2.334 1.00 0.00 C ATOM 114 C GLU A 10 -0.950 11.929 3.390 1.00 0.00 C ATOM 115 O GLU A 10 -0.528 10.775 3.549 1.00 0.00 O ATOM 116 CB GLU A 10 -1.382 13.602 1.511 1.00 0.00 C ATOM 117 CG GLU A 10 -0.715 14.535 0.490 1.00 0.00 C ATOM 118 CD GLU A 10 -0.306 15.896 1.056 1.00 0.00 C ATOM 119 OE1 GLU A 10 0.351 15.916 2.127 1.00 0.00 O ATOM 120 OE2 GLU A 10 -0.666 16.901 0.398 1.00 0.00 O ATOM 0 H GLU A 10 0.018 11.942 0.500 1.00 0.00 H new ATOM 0 HA GLU A 10 0.270 13.560 2.904 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.022 12.888 0.993 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.023 14.182 2.175 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.169 14.041 0.087 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.400 14.692 -0.343 1.00 0.00 H new ATOM 127 N PHE A 11 -1.916 12.441 4.160 1.00 0.00 N ATOM 128 CA PHE A 11 -2.619 11.705 5.209 1.00 0.00 C ATOM 129 C PHE A 11 -4.136 11.432 4.965 1.00 0.00 C ATOM 130 O PHE A 11 -5.062 12.242 4.809 1.00 0.00 O ATOM 131 CB PHE A 11 -2.278 12.371 6.547 1.00 0.00 C ATOM 132 CG PHE A 11 -3.043 11.908 7.772 1.00 0.00 C ATOM 133 CD1 PHE A 11 -3.410 10.560 7.952 1.00 0.00 C ATOM 134 CD2 PHE A 11 -3.384 12.851 8.755 1.00 0.00 C ATOM 135 CE1 PHE A 11 -4.223 10.189 9.037 1.00 0.00 C ATOM 136 CE2 PHE A 11 -4.205 12.483 9.826 1.00 0.00 C ATOM 137 CZ PHE A 11 -4.653 11.164 9.951 1.00 0.00 C ATOM 0 H PHE A 11 -2.237 13.405 4.066 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.257 10.677 5.211 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.215 12.221 6.737 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.434 13.444 6.438 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.066 9.810 7.255 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.012 13.862 8.684 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.516 9.158 9.167 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.494 13.221 10.560 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.329 10.896 10.750 1.00 0.00 H new ATOM 147 N ALA A 12 -4.437 10.124 4.962 1.00 0.00 N ATOM 148 CA ALA A 12 -5.779 9.542 5.019 1.00 0.00 C ATOM 149 C ALA A 12 -6.226 9.220 6.460 1.00 0.00 C ATOM 150 O ALA A 12 -5.737 8.274 7.078 1.00 0.00 O ATOM 151 CB ALA A 12 -5.795 8.272 4.171 1.00 0.00 C ATOM 0 H ALA A 12 -3.710 9.410 4.917 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.484 10.277 4.630 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.789 7.826 4.203 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.541 8.520 3.140 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.066 7.563 4.564 1.00 0.00 H new ATOM 157 N CYS A 13 -7.185 9.990 6.980 1.00 0.00 N ATOM 158 CA CYS A 13 -7.829 9.795 8.265 1.00 0.00 C ATOM 159 C CYS A 13 -8.945 8.765 8.162 1.00 0.00 C ATOM 160 O CYS A 13 -9.921 8.955 7.426 1.00 0.00 O ATOM 161 CB CYS A 13 -8.458 11.114 8.642 1.00 0.00 C ATOM 162 SG CYS A 13 -9.435 11.104 10.137 1.00 0.00 S ATOM 0 H CYS A 13 -7.546 10.805 6.485 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.097 9.451 8.995 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.666 11.855 8.752 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.091 11.443 7.818 1.00 0.00 H new ATOM 167 N ALA A 14 -8.884 7.708 8.981 1.00 0.00 N ATOM 168 CA ALA A 14 -9.946 6.703 9.081 1.00 0.00 C ATOM 169 C ALA A 14 -11.342 7.239 9.485 1.00 0.00 C ATOM 170 O ALA A 14 -12.322 6.527 9.280 1.00 0.00 O ATOM 171 CB ALA A 14 -9.481 5.578 10.013 1.00 0.00 C ATOM 0 H ALA A 14 -8.091 7.526 9.596 1.00 0.00 H new ATOM 0 HA ALA A 14 -10.106 6.327 8.071 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.265 4.825 10.094 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.578 5.120 9.608 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.269 5.988 11.000 1.00 0.00 H new ATOM 177 N ASN A 15 -11.489 8.496 9.955 1.00 0.00 N ATOM 178 CA ASN A 15 -12.813 9.140 10.029 1.00 0.00 C ATOM 179 C ASN A 15 -13.421 9.366 8.628 1.00 0.00 C ATOM 180 O ASN A 15 -14.639 9.267 8.487 1.00 0.00 O ATOM 181 CB ASN A 15 -12.762 10.446 10.852 1.00 0.00 C ATOM 182 CG ASN A 15 -14.108 11.146 10.903 1.00 0.00 C ATOM 183 OD1 ASN A 15 -14.344 12.119 10.202 1.00 0.00 O ATOM 184 ND2 ASN A 15 -15.028 10.667 11.715 1.00 0.00 N ATOM 0 H ASN A 15 -10.717 9.076 10.284 1.00 0.00 H new ATOM 0 HA ASN A 15 -13.477 8.454 10.554 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -12.433 10.221 11.867 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -12.021 11.118 10.418 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.946 11.109 11.762 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -14.822 9.855 12.296 1.00 0.00 H new ATOM 191 N SER A 16 -12.572 9.600 7.610 1.00 0.00 N ATOM 192 CA SER A 16 -12.774 9.670 6.140 1.00 0.00 C ATOM 193 C SER A 16 -12.182 10.970 5.574 1.00 0.00 C ATOM 194 O SER A 16 -12.897 11.753 4.938 1.00 0.00 O ATOM 195 CB SER A 16 -14.227 9.489 5.652 1.00 0.00 C ATOM 196 OG SER A 16 -14.783 8.290 6.130 1.00 0.00 O ATOM 0 H SER A 16 -11.589 9.769 7.825 1.00 0.00 H new ATOM 0 HA SER A 16 -12.240 8.803 5.752 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.832 10.331 5.987 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.250 9.493 4.562 1.00 0.00 H new ATOM 0 HG SER A 16 -15.078 8.413 7.057 1.00 0.00 H new ATOM 202 N ARG A 17 -10.898 11.261 5.865 1.00 0.00 N ATOM 203 CA ARG A 17 -10.334 12.599 5.571 1.00 0.00 C ATOM 204 C ARG A 17 -9.019 12.597 4.794 1.00 0.00 C ATOM 205 O ARG A 17 -8.048 11.920 5.094 1.00 0.00 O ATOM 206 CB ARG A 17 -10.241 13.522 6.812 1.00 0.00 C ATOM 207 CG ARG A 17 -11.299 13.387 7.929 1.00 0.00 C ATOM 208 CD ARG A 17 -12.745 13.770 7.581 1.00 0.00 C ATOM 209 NE ARG A 17 -12.847 15.097 6.948 1.00 0.00 N ATOM 210 CZ ARG A 17 -13.156 15.376 5.686 1.00 0.00 C ATOM 211 NH1 ARG A 17 -13.377 14.455 4.774 1.00 0.00 N ATOM 212 NH2 ARG A 17 -13.242 16.630 5.307 1.00 0.00 N ATOM 0 H ARG A 17 -10.243 10.607 6.293 1.00 0.00 H new ATOM 0 HA ARG A 17 -11.077 13.024 4.896 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.262 13.365 7.266 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.267 14.553 6.458 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.297 12.352 8.271 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.981 14.002 8.771 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -13.164 13.019 6.911 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.348 13.758 8.489 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.658 15.898 7.551 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -13.315 13.467 5.021 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.611 14.728 3.820 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -13.072 17.379 5.979 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.478 16.856 4.341 1.00 0.00 H new ATOM 226 N CYS A 18 -8.920 13.460 3.775 1.00 0.00 N ATOM 227 CA CYS A 18 -7.605 13.826 3.244 1.00 0.00 C ATOM 228 C CYS A 18 -7.129 15.146 3.843 1.00 0.00 C ATOM 229 O CYS A 18 -7.783 16.181 3.718 1.00 0.00 O ATOM 230 CB CYS A 18 -7.515 13.728 1.720 1.00 0.00 C ATOM 231 SG CYS A 18 -7.624 15.202 0.681 1.00 0.00 S ATOM 0 H CYS A 18 -9.712 13.906 3.313 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.887 13.075 3.573 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.567 13.244 1.487 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.306 13.051 1.397 1.00 0.00 H new ATOM 236 N ILE A 19 -5.988 15.065 4.522 1.00 0.00 N ATOM 237 CA ILE A 19 -5.219 16.196 5.032 1.00 0.00 C ATOM 238 C ILE A 19 -3.762 15.898 4.697 1.00 0.00 C ATOM 239 O ILE A 19 -3.512 14.716 4.470 1.00 0.00 O ATOM 240 CB ILE A 19 -5.429 16.365 6.556 1.00 0.00 C ATOM 241 CG1 ILE A 19 -5.306 15.036 7.337 1.00 0.00 C ATOM 242 CG2 ILE A 19 -6.746 17.100 6.851 1.00 0.00 C ATOM 243 CD1 ILE A 19 -6.560 14.175 7.518 1.00 0.00 C ATOM 0 H ILE A 19 -5.555 14.168 4.742 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.539 17.135 4.579 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.613 16.988 6.922 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.555 14.426 6.836 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -4.918 15.269 8.329 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.870 17.206 7.929 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.723 18.087 6.390 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.580 16.529 6.444 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.308 13.279 8.086 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.318 14.744 8.056 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.948 13.888 6.541 1.00 0.00 H new ATOM 255 N GLN A 20 -2.945 16.945 4.708 1.00 0.00 N ATOM 256 CA GLN A 20 -1.554 16.966 4.305 1.00 0.00 C ATOM 257 C GLN A 20 -0.613 16.494 5.419 1.00 0.00 C ATOM 258 O GLN A 20 -0.907 16.785 6.585 1.00 0.00 O ATOM 259 CB GLN A 20 -1.199 18.413 3.882 1.00 0.00 C ATOM 260 CG GLN A 20 -1.225 19.368 5.096 1.00 0.00 C ATOM 261 CD GLN A 20 -1.118 20.864 4.843 1.00 0.00 C ATOM 262 OE1 GLN A 20 -1.305 21.641 5.772 1.00 0.00 O ATOM 263 NE2 GLN A 20 -0.805 21.318 3.644 1.00 0.00 N ATOM 0 H GLN A 20 -3.264 17.862 5.021 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.421 16.272 3.475 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.210 18.429 3.423 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.906 18.759 3.128 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.153 19.189 5.639 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.408 19.084 5.759 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.651 20.665 2.876 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.717 22.322 3.486 1.00 0.00 H new ATOM 272 N GLU A 21 0.508 15.912 4.986 1.00 0.00 N ATOM 273 CA GLU A 21 1.525 15.205 5.766 1.00 0.00 C ATOM 274 C GLU A 21 2.034 15.953 6.998 1.00 0.00 C ATOM 275 O GLU A 21 2.382 15.251 7.940 1.00 0.00 O ATOM 276 CB GLU A 21 2.666 14.812 4.796 1.00 0.00 C ATOM 277 CG GLU A 21 4.054 14.632 5.431 1.00 0.00 C ATOM 278 CD GLU A 21 5.035 13.941 4.480 1.00 0.00 C ATOM 279 OE1 GLU A 21 5.696 14.655 3.695 1.00 0.00 O ATOM 280 OE2 GLU A 21 5.099 12.689 4.558 1.00 0.00 O ATOM 0 H GLU A 21 0.747 15.925 3.995 1.00 0.00 H new ATOM 0 HA GLU A 21 1.063 14.319 6.202 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.391 13.881 4.300 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.738 15.576 4.022 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.451 15.606 5.716 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.961 14.045 6.345 1.00 0.00 H new ATOM 287 N ARG A 22 1.972 17.298 7.080 1.00 0.00 N ATOM 288 CA ARG A 22 2.251 18.025 8.331 1.00 0.00 C ATOM 289 C ARG A 22 1.529 17.353 9.506 1.00 0.00 C ATOM 290 O ARG A 22 2.040 17.374 10.621 1.00 0.00 O ATOM 291 CB ARG A 22 1.919 19.537 8.213 1.00 0.00 C ATOM 292 CG ARG A 22 1.515 20.115 9.587 1.00 0.00 C ATOM 293 CD ARG A 22 0.888 21.498 9.627 1.00 0.00 C ATOM 294 NE ARG A 22 -0.150 21.586 10.698 1.00 0.00 N ATOM 295 CZ ARG A 22 -0.142 21.015 11.911 1.00 0.00 C ATOM 296 NH1 ARG A 22 0.942 20.607 12.525 1.00 0.00 N ATOM 297 NH2 ARG A 22 -1.249 20.761 12.564 1.00 0.00 N ATOM 0 H ARG A 22 1.731 17.901 6.293 1.00 0.00 H new ATOM 0 HA ARG A 22 3.322 17.973 8.526 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.784 20.075 7.826 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.108 19.682 7.499 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.815 19.418 10.049 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.406 20.135 10.215 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.661 22.246 9.803 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.438 21.725 8.660 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.969 22.153 10.478 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.853 20.716 12.079 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.875 20.180 13.449 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.151 20.999 12.151 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.209 20.326 13.486 1.00 0.00 H new ATOM 311 N TRP A 23 0.301 16.882 9.259 1.00 0.00 N ATOM 312 CA TRP A 23 -0.662 16.538 10.297 1.00 0.00 C ATOM 313 C TRP A 23 -0.351 15.094 10.785 1.00 0.00 C ATOM 314 O TRP A 23 -0.804 14.586 11.814 1.00 0.00 O ATOM 315 CB TRP A 23 -2.080 16.801 9.714 1.00 0.00 C ATOM 316 CG TRP A 23 -2.442 18.194 9.185 1.00 0.00 C ATOM 317 CD1 TRP A 23 -1.646 19.028 8.473 1.00 0.00 C ATOM 318 CD2 TRP A 23 -3.734 18.896 9.201 1.00 0.00 C ATOM 319 NE1 TRP A 23 -2.297 20.194 8.126 1.00 0.00 N ATOM 320 CE2 TRP A 23 -3.596 20.168 8.560 1.00 0.00 C ATOM 321 CE3 TRP A 23 -5.035 18.577 9.636 1.00 0.00 C ATOM 322 CZ2 TRP A 23 -4.655 21.078 8.417 1.00 0.00 C ATOM 323 CZ3 TRP A 23 -6.109 19.479 9.519 1.00 0.00 C ATOM 324 CH2 TRP A 23 -5.921 20.735 8.917 1.00 0.00 C ATOM 0 H TRP A 23 -0.052 16.729 8.314 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.603 17.148 11.199 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.232 16.094 8.898 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.802 16.551 10.491 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.623 18.806 8.208 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.870 20.968 7.617 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.215 17.607 10.075 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.498 22.029 7.929 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.084 19.204 9.894 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.744 21.430 8.840 1.00 0.00 H new ATOM 335 N LYS A 24 0.579 14.396 10.086 1.00 0.00 N ATOM 336 CA LYS A 24 1.206 13.158 10.548 1.00 0.00 C ATOM 337 C LYS A 24 2.275 13.462 11.596 1.00 0.00 C ATOM 338 O LYS A 24 3.182 14.256 11.351 1.00 0.00 O ATOM 339 CB LYS A 24 1.847 12.402 9.376 1.00 0.00 C ATOM 340 CG LYS A 24 0.814 12.004 8.321 1.00 0.00 C ATOM 341 CD LYS A 24 1.387 11.139 7.179 1.00 0.00 C ATOM 342 CE LYS A 24 2.636 11.782 6.577 1.00 0.00 C ATOM 343 NZ LYS A 24 3.046 11.192 5.285 1.00 0.00 N ATOM 0 H LYS A 24 0.912 14.694 9.169 1.00 0.00 H new ATOM 0 HA LYS A 24 0.430 12.535 10.991 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.613 13.027 8.917 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.347 11.508 9.750 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.005 11.458 8.807 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.378 12.907 7.895 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.631 10.146 7.558 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.632 11.008 6.404 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.454 12.848 6.438 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.459 11.689 7.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.061 11.359 5.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.861 10.169 5.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.504 11.633 4.515 1.00 0.00 H new ATOM 357 N CYS A 25 2.220 12.733 12.707 1.00 0.00 N ATOM 358 CA CYS A 25 3.101 12.831 13.868 1.00 0.00 C ATOM 359 C CYS A 25 3.031 14.192 14.616 1.00 0.00 C ATOM 360 O CYS A 25 3.991 14.576 15.291 1.00 0.00 O ATOM 361 CB CYS A 25 4.575 12.579 13.471 1.00 0.00 C ATOM 362 SG CYS A 25 5.020 11.410 12.165 1.00 0.00 S ATOM 0 H CYS A 25 1.511 12.009 12.829 1.00 0.00 H new ATOM 0 HA CYS A 25 2.738 12.061 14.548 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.995 13.544 13.188 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.095 12.257 14.374 1.00 0.00 H new ATOM 367 N ASP A 26 1.981 14.987 14.399 1.00 0.00 N ATOM 368 CA ASP A 26 1.831 16.402 14.742 1.00 0.00 C ATOM 369 C ASP A 26 1.484 16.637 16.216 1.00 0.00 C ATOM 370 O ASP A 26 1.601 17.762 16.702 1.00 0.00 O ATOM 371 CB ASP A 26 0.824 17.009 13.736 1.00 0.00 C ATOM 372 CG ASP A 26 -0.384 17.827 14.220 1.00 0.00 C ATOM 373 OD1 ASP A 26 -0.184 19.062 14.375 1.00 0.00 O ATOM 374 OD2 ASP A 26 -1.526 17.316 14.279 1.00 0.00 O ATOM 0 H ASP A 26 1.144 14.627 13.940 1.00 0.00 H new ATOM 0 HA ASP A 26 2.785 16.921 14.647 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.393 17.649 13.062 1.00 0.00 H new ATOM 0 HB3 ASP A 26 0.433 16.185 13.139 1.00 0.00 H new ATOM 379 N GLY A 27 1.136 15.577 16.949 1.00 0.00 N ATOM 380 CA GLY A 27 0.648 15.649 18.309 1.00 0.00 C ATOM 381 C GLY A 27 -0.854 15.917 18.442 1.00 0.00 C ATOM 382 O GLY A 27 -1.280 16.100 19.584 1.00 0.00 O ATOM 0 H GLY A 27 1.191 14.622 16.594 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.881 14.711 18.813 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.190 16.436 18.833 1.00 0.00 H new ATOM 386 N ASP A 28 -1.662 15.940 17.362 1.00 0.00 N ATOM 387 CA ASP A 28 -3.118 16.098 17.507 1.00 0.00 C ATOM 388 C ASP A 28 -4.013 15.212 16.614 1.00 0.00 C ATOM 389 O ASP A 28 -3.819 14.853 15.444 1.00 0.00 O ATOM 390 CB ASP A 28 -3.536 17.582 17.437 1.00 0.00 C ATOM 391 CG ASP A 28 -4.928 17.876 18.041 1.00 0.00 C ATOM 392 OD1 ASP A 28 -5.456 17.030 18.812 1.00 0.00 O ATOM 393 OD2 ASP A 28 -5.467 18.959 17.729 1.00 0.00 O ATOM 0 H ASP A 28 -1.336 15.853 16.399 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.310 15.710 18.507 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -2.791 18.183 17.959 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.530 17.901 16.395 1.00 0.00 H new ATOM 398 N ASN A 29 -5.151 14.869 17.224 1.00 0.00 N ATOM 399 CA ASN A 29 -6.360 14.305 16.636 1.00 0.00 C ATOM 400 C ASN A 29 -7.026 15.297 15.661 1.00 0.00 C ATOM 401 O ASN A 29 -8.243 15.481 15.643 1.00 0.00 O ATOM 402 CB ASN A 29 -7.352 13.813 17.719 1.00 0.00 C ATOM 403 CG ASN A 29 -6.830 13.675 19.148 1.00 0.00 C ATOM 404 OD1 ASN A 29 -6.762 12.577 19.683 1.00 0.00 O ATOM 405 ND2 ASN A 29 -6.464 14.745 19.834 1.00 0.00 N ATOM 0 H ASN A 29 -5.254 14.992 18.231 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.062 13.430 16.058 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -8.198 14.500 17.736 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.736 12.842 17.406 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.132 14.647 20.793 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.514 15.668 19.404 1.00 0.00 H new ATOM 412 N ASP A 30 -6.225 15.866 14.767 1.00 0.00 N ATOM 413 CA ASP A 30 -6.599 16.577 13.557 1.00 0.00 C ATOM 414 C ASP A 30 -7.684 15.792 12.790 1.00 0.00 C ATOM 415 O ASP A 30 -8.631 16.350 12.237 1.00 0.00 O ATOM 416 CB ASP A 30 -5.273 16.777 12.792 1.00 0.00 C ATOM 417 CG ASP A 30 -4.900 15.640 11.831 1.00 0.00 C ATOM 418 OD1 ASP A 30 -5.663 15.447 10.856 1.00 0.00 O ATOM 419 OD2 ASP A 30 -3.870 14.963 12.028 1.00 0.00 O ATOM 0 H ASP A 30 -5.212 15.837 14.883 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.061 17.548 13.735 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.335 17.706 12.225 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.468 16.899 13.517 1.00 0.00 H new ATOM 424 N CYS A 31 -7.558 14.463 12.874 1.00 0.00 N ATOM 425 CA CYS A 31 -8.401 13.445 12.297 1.00 0.00 C ATOM 426 C CYS A 31 -9.709 13.171 13.060 1.00 0.00 C ATOM 427 O CYS A 31 -10.598 12.526 12.513 1.00 0.00 O ATOM 428 CB CYS A 31 -7.479 12.221 12.140 1.00 0.00 C ATOM 429 SG CYS A 31 -8.171 10.639 11.633 1.00 0.00 S ATOM 0 H CYS A 31 -6.788 14.049 13.399 1.00 0.00 H new ATOM 0 HA CYS A 31 -8.804 13.768 11.337 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.708 12.485 11.416 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.979 12.066 13.096 1.00 0.00 H new ATOM 434 N LEU A 32 -9.862 13.625 14.311 1.00 0.00 N ATOM 435 CA LEU A 32 -10.969 13.331 15.242 1.00 0.00 C ATOM 436 C LEU A 32 -11.115 11.842 15.632 1.00 0.00 C ATOM 437 O LEU A 32 -11.505 11.539 16.754 1.00 0.00 O ATOM 438 CB LEU A 32 -12.270 14.017 14.748 1.00 0.00 C ATOM 439 CG LEU A 32 -13.371 13.139 14.106 1.00 0.00 C ATOM 440 CD1 LEU A 32 -14.355 12.574 15.140 1.00 0.00 C ATOM 441 CD2 LEU A 32 -14.188 13.985 13.124 1.00 0.00 C ATOM 0 H LEU A 32 -9.173 14.249 14.731 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.716 13.775 16.205 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.714 14.536 15.597 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -11.988 14.778 14.021 1.00 0.00 H new ATOM 0 HG LEU A 32 -12.861 12.311 13.613 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -15.105 11.966 14.634 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -13.814 11.959 15.859 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -14.845 13.395 15.662 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -14.964 13.368 12.671 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.650 14.816 13.657 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.532 14.373 12.345 1.00 0.00 H new ATOM 453 N ASP A 33 -10.739 10.923 14.739 1.00 0.00 N ATOM 454 CA ASP A 33 -10.617 9.478 14.943 1.00 0.00 C ATOM 455 C ASP A 33 -9.302 9.143 15.659 1.00 0.00 C ATOM 456 O ASP A 33 -9.204 8.093 16.286 1.00 0.00 O ATOM 457 CB ASP A 33 -10.735 8.808 13.554 1.00 0.00 C ATOM 458 CG ASP A 33 -9.866 7.570 13.307 1.00 0.00 C ATOM 459 OD1 ASP A 33 -8.710 7.760 12.851 1.00 0.00 O ATOM 460 OD2 ASP A 33 -10.403 6.453 13.461 1.00 0.00 O ATOM 0 H ASP A 33 -10.494 11.189 13.785 1.00 0.00 H new ATOM 0 HA ASP A 33 -11.408 9.098 15.590 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.777 8.528 13.400 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.489 9.552 12.796 1.00 0.00 H new ATOM 465 N ASN A 34 -8.330 10.065 15.591 1.00 0.00 N ATOM 466 CA ASN A 34 -6.922 9.850 15.886 1.00 0.00 C ATOM 467 C ASN A 34 -6.395 8.659 15.077 1.00 0.00 C ATOM 468 O ASN A 34 -6.315 7.535 15.573 1.00 0.00 O ATOM 469 CB ASN A 34 -6.727 9.748 17.413 1.00 0.00 C ATOM 470 CG ASN A 34 -5.271 9.844 17.837 1.00 0.00 C ATOM 471 OD1 ASN A 34 -4.396 9.173 17.318 1.00 0.00 O ATOM 472 ND2 ASN A 34 -4.959 10.692 18.794 1.00 0.00 N ATOM 0 H ASN A 34 -8.524 11.027 15.314 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.315 10.698 15.570 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.294 10.542 17.899 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.139 8.802 17.763 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -3.990 10.785 19.097 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -5.687 11.257 19.232 1.00 0.00 H new ATOM 479 N SER A 35 -6.041 8.928 13.809 1.00 0.00 N ATOM 480 CA SER A 35 -5.307 7.970 13.017 1.00 0.00 C ATOM 481 C SER A 35 -3.860 8.281 13.321 1.00 0.00 C ATOM 482 O SER A 35 -3.353 7.524 14.138 1.00 0.00 O ATOM 483 CB SER A 35 -5.704 7.997 11.544 1.00 0.00 C ATOM 484 OG SER A 35 -6.952 7.380 11.272 1.00 0.00 O ATOM 0 H SER A 35 -6.257 9.801 13.327 1.00 0.00 H new ATOM 0 HA SER A 35 -5.528 6.933 13.269 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.741 9.033 11.207 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.929 7.500 10.960 1.00 0.00 H new ATOM 0 HG SER A 35 -7.654 7.816 11.798 1.00 0.00 H new ATOM 490 N ASP A 36 -3.339 9.405 12.803 1.00 0.00 N ATOM 491 CA ASP A 36 -1.898 9.567 12.600 1.00 0.00 C ATOM 492 C ASP A 36 -1.122 9.439 13.919 1.00 0.00 C ATOM 493 O ASP A 36 -0.108 8.754 14.124 1.00 0.00 O ATOM 494 CB ASP A 36 -1.608 10.863 11.862 1.00 0.00 C ATOM 495 CG ASP A 36 -1.427 12.088 12.721 1.00 0.00 C ATOM 496 OD1 ASP A 36 -0.298 12.099 13.262 1.00 0.00 O ATOM 497 OD2 ASP A 36 -2.354 12.926 12.754 1.00 0.00 O ATOM 0 H ASP A 36 -3.896 10.211 12.519 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.542 8.753 11.968 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.705 10.725 11.267 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.424 11.051 11.164 1.00 0.00 H new ATOM 502 N GLU A 37 -1.682 10.120 14.922 1.00 0.00 N ATOM 503 CA GLU A 37 -1.103 10.222 16.249 1.00 0.00 C ATOM 504 C GLU A 37 -1.169 8.914 17.040 1.00 0.00 C ATOM 505 O GLU A 37 -0.740 8.884 18.190 1.00 0.00 O ATOM 506 CB GLU A 37 -1.736 11.372 17.024 1.00 0.00 C ATOM 507 CG GLU A 37 -1.850 12.641 16.189 1.00 0.00 C ATOM 508 CD GLU A 37 -0.503 13.285 15.852 1.00 0.00 C ATOM 509 OE1 GLU A 37 0.526 12.897 16.464 1.00 0.00 O ATOM 510 OE2 GLU A 37 -0.471 14.276 15.091 1.00 0.00 O ATOM 0 H GLU A 37 -2.565 10.622 14.825 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.043 10.433 16.112 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.728 11.074 17.365 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.141 11.578 17.914 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.372 12.408 15.261 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.463 13.364 16.727 1.00 0.00 H new ATOM 517 N ALA A 38 -1.627 7.816 16.429 1.00 0.00 N ATOM 518 CA ALA A 38 -1.468 6.463 16.935 1.00 0.00 C ATOM 519 C ALA A 38 -0.548 5.675 15.978 1.00 0.00 C ATOM 520 O ALA A 38 -0.741 5.822 14.765 1.00 0.00 O ATOM 521 CB ALA A 38 -2.860 5.824 17.033 1.00 0.00 C ATOM 0 H ALA A 38 -2.132 7.853 15.544 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.008 6.458 17.923 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.767 4.806 17.411 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.481 6.408 17.712 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.321 5.804 16.046 1.00 0.00 H new ATOM 527 N PRO A 39 0.358 4.818 16.505 1.00 0.00 N ATOM 528 CA PRO A 39 1.437 4.143 15.772 1.00 0.00 C ATOM 529 C PRO A 39 0.953 3.037 14.814 1.00 0.00 C ATOM 530 O PRO A 39 1.726 2.175 14.406 1.00 0.00 O ATOM 531 CB PRO A 39 2.383 3.615 16.860 1.00 0.00 C ATOM 532 CG PRO A 39 1.434 3.306 18.011 1.00 0.00 C ATOM 533 CD PRO A 39 0.435 4.455 17.918 1.00 0.00 C ATOM 0 HA PRO A 39 1.936 4.837 15.096 1.00 0.00 H new ATOM 0 HB2 PRO A 39 2.922 2.727 16.531 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.131 4.357 17.140 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.952 2.336 17.892 1.00 0.00 H new ATOM 0 HG3 PRO A 39 1.949 3.291 18.971 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.542 4.152 18.295 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.761 5.303 18.520 1.00 0.00 H new ATOM 541 N ALA A 40 -0.319 3.093 14.412 1.00 0.00 N ATOM 542 CA ALA A 40 -0.761 2.566 13.125 1.00 0.00 C ATOM 543 C ALA A 40 -0.173 3.406 11.975 1.00 0.00 C ATOM 544 O ALA A 40 -0.036 2.912 10.858 1.00 0.00 O ATOM 545 CB ALA A 40 -2.293 2.584 13.090 1.00 0.00 C ATOM 0 H ALA A 40 -1.067 3.504 14.970 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.409 1.542 12.999 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.640 2.193 12.134 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.683 1.965 13.898 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.648 3.607 13.213 1.00 0.00 H new ATOM 551 N LEU A 41 0.209 4.658 12.275 1.00 0.00 N ATOM 552 CA LEU A 41 0.793 5.617 11.352 1.00 0.00 C ATOM 553 C LEU A 41 2.068 6.186 11.961 1.00 0.00 C ATOM 554 O LEU A 41 3.146 5.765 11.548 1.00 0.00 O ATOM 555 CB LEU A 41 -0.253 6.688 11.041 1.00 0.00 C ATOM 556 CG LEU A 41 0.137 7.610 9.865 1.00 0.00 C ATOM 557 CD1 LEU A 41 -1.081 8.182 9.129 1.00 0.00 C ATOM 558 CD2 LEU A 41 1.080 8.733 10.283 1.00 0.00 C ATOM 0 H LEU A 41 0.110 5.037 13.217 1.00 0.00 H new ATOM 0 HA LEU A 41 1.075 5.148 10.410 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.201 6.202 10.812 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.414 7.296 11.931 1.00 0.00 H new ATOM 0 HG LEU A 41 0.674 6.967 9.168 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.745 8.822 8.313 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.680 7.365 8.727 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.685 8.766 9.824 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.320 9.349 9.416 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.599 9.348 11.043 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.997 8.306 10.689 1.00 0.00 H new ATOM 570 N CYS A 42 1.970 7.108 12.937 1.00 0.00 N ATOM 571 CA CYS A 42 3.173 7.698 13.543 1.00 0.00 C ATOM 572 C CYS A 42 3.178 7.795 15.077 1.00 0.00 C ATOM 573 O CYS A 42 4.024 7.153 15.697 1.00 0.00 O ATOM 574 CB CYS A 42 3.427 9.065 12.914 1.00 0.00 C ATOM 575 SG CYS A 42 5.110 9.650 13.146 1.00 0.00 S ATOM 0 H CYS A 42 1.088 7.454 13.315 1.00 0.00 H new ATOM 0 HA CYS A 42 3.983 7.001 13.326 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.212 9.012 11.847 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.735 9.789 13.343 1.00 0.00 H new ATOM 580 N HIS A 43 2.295 8.608 15.685 1.00 0.00 N ATOM 581 CA HIS A 43 2.432 9.112 17.068 1.00 0.00 C ATOM 582 C HIS A 43 3.760 9.882 17.308 1.00 0.00 C ATOM 583 O HIS A 43 4.454 10.257 16.367 1.00 0.00 O ATOM 584 CB HIS A 43 2.183 7.922 18.035 1.00 0.00 C ATOM 585 CG HIS A 43 2.122 8.218 19.517 1.00 0.00 C ATOM 586 ND1 HIS A 43 2.826 7.530 20.481 1.00 0.00 N ATOM 587 CD2 HIS A 43 1.461 9.244 20.143 1.00 0.00 C ATOM 588 CE1 HIS A 43 2.590 8.124 21.663 1.00 0.00 C ATOM 589 NE2 HIS A 43 1.787 9.184 21.501 1.00 0.00 N ATOM 0 H HIS A 43 1.449 8.941 15.222 1.00 0.00 H new ATOM 0 HA HIS A 43 1.680 9.876 17.266 1.00 0.00 H new ATOM 0 HB2 HIS A 43 1.243 7.449 17.749 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.972 7.188 17.872 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.809 9.965 19.673 1.00 0.00 H new ATOM 0 HE1 HIS A 43 2.991 7.794 22.610 1.00 0.00 H new ATOM 0 HE2 HIS A 43 1.473 9.825 22.230 1.00 0.00 H new ATOM 597 N GLN A 44 4.048 10.188 18.582 1.00 0.00 N ATOM 598 CA GLN A 44 5.235 10.813 19.174 1.00 0.00 C ATOM 599 C GLN A 44 6.103 11.677 18.235 1.00 0.00 C ATOM 600 O GLN A 44 7.111 11.232 17.689 1.00 0.00 O ATOM 601 CB GLN A 44 6.040 9.754 19.969 1.00 0.00 C ATOM 602 CG GLN A 44 5.853 9.901 21.490 1.00 0.00 C ATOM 603 CD GLN A 44 6.473 11.197 22.004 1.00 0.00 C ATOM 604 OE1 GLN A 44 7.680 11.309 22.152 1.00 0.00 O ATOM 605 NE2 GLN A 44 5.676 12.227 22.235 1.00 0.00 N ATOM 0 H GLN A 44 3.366 9.975 19.310 1.00 0.00 H new ATOM 0 HA GLN A 44 4.860 11.571 19.862 1.00 0.00 H new ATOM 0 HB2 GLN A 44 5.727 8.756 19.661 1.00 0.00 H new ATOM 0 HB3 GLN A 44 7.098 9.846 19.724 1.00 0.00 H new ATOM 0 HG2 GLN A 44 4.790 9.884 21.731 1.00 0.00 H new ATOM 0 HG3 GLN A 44 6.309 9.051 21.998 1.00 0.00 H new ATOM 0 HE21 GLN A 44 4.668 12.130 22.110 1.00 0.00 H new ATOM 0 HE22 GLN A 44 6.069 13.118 22.538 1.00 0.00 H new ATOM 614 N HIS A 45 5.737 12.961 18.134 1.00 0.00 N ATOM 615 CA HIS A 45 6.477 14.017 17.437 1.00 0.00 C ATOM 616 C HIS A 45 6.787 13.636 15.983 1.00 0.00 C ATOM 617 O HIS A 45 7.573 14.300 15.306 1.00 0.00 O ATOM 618 CB HIS A 45 7.761 14.383 18.212 1.00 0.00 C ATOM 619 CG HIS A 45 7.646 14.480 19.719 1.00 0.00 C ATOM 620 ND1 HIS A 45 8.551 13.953 20.613 1.00 0.00 N ATOM 621 CD2 HIS A 45 6.663 15.099 20.447 1.00 0.00 C ATOM 622 CE1 HIS A 45 8.131 14.256 21.851 1.00 0.00 C ATOM 623 NE2 HIS A 45 6.968 14.926 21.803 1.00 0.00 N ATOM 0 H HIS A 45 4.876 13.307 18.557 1.00 0.00 H new ATOM 0 HA HIS A 45 5.839 14.900 17.401 1.00 0.00 H new ATOM 0 HB2 HIS A 45 8.523 13.640 17.977 1.00 0.00 H new ATOM 0 HB3 HIS A 45 8.123 15.340 17.837 1.00 0.00 H new ATOM 0 HD2 HIS A 45 5.808 15.625 20.047 1.00 0.00 H new ATOM 0 HE1 HIS A 45 8.655 13.997 22.759 1.00 0.00 H new ATOM 0 HE2 HIS A 45 6.415 15.246 22.598 1.00 0.00 H new TER 631 HIS A 45 HETATM 632 CA CA A 46 -2.190 15.096 13.707 1.00 0.00 CA