USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 368 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 38 THR OG1 : rot 180:sc= -0.129 USER MOD Set 1.2: A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -164:sc= 0.0158 (180deg=0.00284) USER MOD Single : A 2 THR OG1 : rot 170:sc= -0.628 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 15 HIS : no HE2:sc= -2.51! X(o=-2.5!,f=-2.2) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -158:sc= -0.178 (180deg=-0.659) USER MOD Single : A 25 THR OG1 : rot 180:sc=-0.00306 USER MOD Single : A 27 GLN : amide:sc= -0.117 X(o=-0.12,f=-0.015) USER MOD Single : A 28 LYS NZ :NH3+ -118:sc= -7.85! (180deg=-10.6!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.566 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 139:sc= -1.9 (180deg=-8.71!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 THR OG1 : rot -122:sc= 1.19 USER MOD Single : A 56 MET CE :methyl 156:sc= -2.92! (180deg=-5.65!) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 8.122 7.469 4.320 1.00 0.00 N ATOM 2 CA MET A 1 7.893 8.921 4.538 1.00 0.00 C ATOM 3 C MET A 1 6.413 9.269 4.417 1.00 0.00 C ATOM 4 O MET A 1 5.807 9.789 5.354 1.00 0.00 O ATOM 5 CB MET A 1 8.704 9.702 3.503 1.00 0.00 C ATOM 6 CG MET A 1 10.193 9.751 3.809 1.00 0.00 C ATOM 7 SD MET A 1 10.721 11.356 4.437 1.00 0.00 S ATOM 8 CE MET A 1 12.334 11.504 3.672 1.00 0.00 C ATOM 0 H1 MET A 1 9.068 7.211 4.667 1.00 0.00 H new ATOM 0 H2 MET A 1 7.403 6.923 4.836 1.00 0.00 H new ATOM 0 H3 MET A 1 8.056 7.256 3.304 1.00 0.00 H new ATOM 0 HA MET A 1 8.212 9.187 5.546 1.00 0.00 H new ATOM 0 HB2 MET A 1 8.558 9.250 2.522 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.319 10.720 3.445 1.00 0.00 H new ATOM 0 HG2 MET A 1 10.435 8.981 4.542 1.00 0.00 H new ATOM 0 HG3 MET A 1 10.754 9.517 2.904 1.00 0.00 H new ATOM 0 HE1 MET A 1 12.790 12.449 3.965 1.00 0.00 H new ATOM 0 HE2 MET A 1 12.968 10.679 3.997 1.00 0.00 H new ATOM 0 HE3 MET A 1 12.227 11.474 2.588 1.00 0.00 H new ATOM 20 N THR A 2 5.837 8.979 3.255 1.00 0.00 N ATOM 21 CA THR A 2 4.429 9.262 3.007 1.00 0.00 C ATOM 22 C THR A 2 3.535 8.356 3.849 1.00 0.00 C ATOM 23 O THR A 2 3.977 7.789 4.848 1.00 0.00 O ATOM 24 CB THR A 2 4.107 9.085 1.522 1.00 0.00 C ATOM 25 OG1 THR A 2 4.070 7.712 1.177 1.00 0.00 O ATOM 26 CG2 THR A 2 5.106 9.764 0.612 1.00 0.00 C ATOM 0 H THR A 2 6.325 8.548 2.470 1.00 0.00 H new ATOM 0 HA THR A 2 4.235 10.296 3.292 1.00 0.00 H new ATOM 0 HB THR A 2 3.133 9.552 1.377 1.00 0.00 H new ATOM 0 HG1 THR A 2 3.707 7.612 0.272 1.00 0.00 H new ATOM 0 HG21 THR A 2 4.821 9.601 -0.427 1.00 0.00 H new ATOM 0 HG22 THR A 2 5.120 10.834 0.821 1.00 0.00 H new ATOM 0 HG23 THR A 2 6.098 9.347 0.786 1.00 0.00 H new ATOM 31 N ARG A 3 2.275 8.227 3.444 1.00 0.00 N ATOM 32 CA ARG A 3 1.321 7.403 4.176 1.00 0.00 C ATOM 33 C ARG A 3 1.055 6.085 3.454 1.00 0.00 C ATOM 34 O ARG A 3 1.090 5.017 4.065 1.00 0.00 O ATOM 35 CB ARG A 3 0.007 8.160 4.370 1.00 0.00 C ATOM 36 CG ARG A 3 -0.692 7.841 5.682 1.00 0.00 C ATOM 37 CD ARG A 3 -0.047 8.571 6.849 1.00 0.00 C ATOM 38 NE ARG A 3 0.207 7.681 7.979 1.00 0.00 N ATOM 39 CZ ARG A 3 0.434 8.110 9.216 1.00 0.00 C ATOM 40 NH1 ARG A 3 0.438 9.410 9.479 1.00 0.00 N ATOM 41 NH2 ARG A 3 0.656 7.239 10.192 1.00 0.00 N ATOM 0 H ARG A 3 1.892 8.682 2.615 1.00 0.00 H new ATOM 0 HA ARG A 3 1.756 7.177 5.149 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.204 9.231 4.324 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -0.664 7.924 3.544 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -1.743 8.121 5.613 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -0.659 6.766 5.861 1.00 0.00 H new ATOM 0 HD2 ARG A 3 0.892 9.019 6.522 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -0.695 9.387 7.169 1.00 0.00 H new ATOM 0 HE ARG A 3 0.210 6.675 7.809 1.00 0.00 H new ATOM 0 HH11 ARG A 3 0.267 10.082 8.731 1.00 0.00 H new ATOM 0 HH12 ARG A 3 0.612 9.738 10.429 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.653 6.239 9.993 1.00 0.00 H new ATOM 0 HH22 ARG A 3 0.830 7.570 11.141 1.00 0.00 H new ATOM 55 N GLN A 4 0.779 6.164 2.156 1.00 0.00 N ATOM 56 CA GLN A 4 0.483 4.970 1.372 1.00 0.00 C ATOM 57 C GLN A 4 1.688 4.033 1.301 1.00 0.00 C ATOM 58 O GLN A 4 1.556 2.861 0.964 1.00 0.00 O ATOM 59 CB GLN A 4 0.022 5.348 -0.040 1.00 0.00 C ATOM 60 CG GLN A 4 -1.481 5.240 -0.226 1.00 0.00 C ATOM 61 CD GLN A 4 -2.201 6.545 0.057 1.00 0.00 C ATOM 62 OE1 GLN A 4 -2.283 7.421 -0.804 1.00 0.00 O ATOM 63 NE2 GLN A 4 -2.728 6.678 1.268 1.00 0.00 N ATOM 0 H GLN A 4 0.754 7.036 1.628 1.00 0.00 H new ATOM 0 HA GLN A 4 -0.326 4.441 1.876 1.00 0.00 H new ATOM 0 HB2 GLN A 4 0.336 6.369 -0.257 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.519 4.701 -0.763 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.695 4.926 -1.248 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.870 4.465 0.434 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -2.635 5.925 1.950 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.226 7.533 1.517 1.00 0.00 H new ATOM 70 N GLU A 5 2.862 4.537 1.640 1.00 0.00 N ATOM 71 CA GLU A 5 4.069 3.724 1.582 1.00 0.00 C ATOM 72 C GLU A 5 4.080 2.654 2.667 1.00 0.00 C ATOM 73 O GLU A 5 4.527 1.529 2.438 1.00 0.00 O ATOM 74 CB GLU A 5 5.300 4.606 1.726 1.00 0.00 C ATOM 75 CG GLU A 5 6.399 4.271 0.733 1.00 0.00 C ATOM 76 CD GLU A 5 7.785 4.560 1.276 1.00 0.00 C ATOM 77 OE1 GLU A 5 8.088 5.744 1.532 1.00 0.00 O ATOM 78 OE2 GLU A 5 8.569 3.602 1.444 1.00 0.00 O ATOM 0 H GLU A 5 3.007 5.496 1.956 1.00 0.00 H new ATOM 0 HA GLU A 5 4.083 3.225 0.613 1.00 0.00 H new ATOM 0 HB2 GLU A 5 5.009 5.648 1.597 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.692 4.508 2.738 1.00 0.00 H new ATOM 0 HG2 GLU A 5 6.331 3.217 0.464 1.00 0.00 H new ATOM 0 HG3 GLU A 5 6.244 4.844 -0.181 1.00 0.00 H new ATOM 85 N GLU A 6 3.615 3.018 3.854 1.00 0.00 N ATOM 86 CA GLU A 6 3.615 2.095 4.987 1.00 0.00 C ATOM 87 C GLU A 6 2.876 0.804 4.653 1.00 0.00 C ATOM 88 O GLU A 6 3.440 -0.290 4.748 1.00 0.00 O ATOM 89 CB GLU A 6 2.977 2.756 6.210 1.00 0.00 C ATOM 90 CG GLU A 6 3.501 4.156 6.487 1.00 0.00 C ATOM 91 CD GLU A 6 4.165 4.272 7.845 1.00 0.00 C ATOM 92 OE1 GLU A 6 4.714 3.257 8.326 1.00 0.00 O ATOM 93 OE2 GLU A 6 4.136 5.376 8.428 1.00 0.00 O ATOM 0 H GLU A 6 3.234 3.941 4.060 1.00 0.00 H new ATOM 0 HA GLU A 6 4.652 1.846 5.211 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.898 2.803 6.066 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.155 2.131 7.085 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.216 4.432 5.712 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.677 4.867 6.428 1.00 0.00 H new ATOM 100 N LEU A 7 1.631 0.928 4.218 1.00 0.00 N ATOM 101 CA LEU A 7 0.857 -0.243 3.846 1.00 0.00 C ATOM 102 C LEU A 7 1.354 -0.787 2.518 1.00 0.00 C ATOM 103 O LEU A 7 1.289 -1.989 2.270 1.00 0.00 O ATOM 104 CB LEU A 7 -0.640 0.043 3.824 1.00 0.00 C ATOM 105 CG LEU A 7 -1.148 0.903 2.685 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.655 0.727 2.548 1.00 0.00 C ATOM 107 CD2 LEU A 7 -0.808 2.358 2.940 1.00 0.00 C ATOM 0 H LEU A 7 1.141 1.817 4.115 1.00 0.00 H new ATOM 0 HA LEU A 7 1.004 -1.009 4.608 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.169 -0.910 3.794 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.909 0.527 4.763 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.668 0.594 1.757 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.021 1.346 1.729 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.882 -0.319 2.342 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.142 1.028 3.475 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.177 2.968 2.116 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.275 2.683 3.870 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.273 2.471 3.018 1.00 0.00 H new ATOM 113 N ALA A 8 1.887 0.095 1.677 1.00 0.00 N ATOM 114 CA ALA A 8 2.523 -0.338 0.441 1.00 0.00 C ATOM 115 C ALA A 8 3.605 -1.360 0.770 1.00 0.00 C ATOM 116 O ALA A 8 3.899 -2.262 -0.014 1.00 0.00 O ATOM 117 CB ALA A 8 3.109 0.840 -0.301 1.00 0.00 C ATOM 0 H ALA A 8 1.891 1.104 1.828 1.00 0.00 H new ATOM 0 HA ALA A 8 1.776 -0.797 -0.207 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.579 0.493 -1.221 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.317 1.548 -0.543 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.855 1.330 0.325 1.00 0.00 H new ATOM 123 N ALA A 9 4.195 -1.210 1.950 1.00 0.00 N ATOM 124 CA ALA A 9 5.142 -2.187 2.439 1.00 0.00 C ATOM 125 C ALA A 9 4.368 -3.437 2.806 1.00 0.00 C ATOM 126 O ALA A 9 4.769 -4.556 2.485 1.00 0.00 O ATOM 127 CB ALA A 9 5.918 -1.636 3.624 1.00 0.00 C ATOM 0 H ALA A 9 4.031 -0.423 2.578 1.00 0.00 H new ATOM 0 HA ALA A 9 5.878 -2.427 1.671 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.625 -2.387 3.977 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.461 -0.741 3.319 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.225 -1.384 4.427 1.00 0.00 H new ATOM 133 N ALA A 10 3.184 -3.219 3.373 1.00 0.00 N ATOM 134 CA ALA A 10 2.267 -4.306 3.655 1.00 0.00 C ATOM 135 C ALA A 10 1.927 -5.020 2.351 1.00 0.00 C ATOM 136 O ALA A 10 1.873 -6.249 2.305 1.00 0.00 O ATOM 137 CB ALA A 10 1.015 -3.782 4.340 1.00 0.00 C ATOM 0 H ALA A 10 2.842 -2.297 3.644 1.00 0.00 H new ATOM 0 HA ALA A 10 2.737 -5.017 4.335 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.338 -4.611 4.544 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.289 -3.298 5.277 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.520 -3.061 3.690 1.00 0.00 H new ATOM 143 N ARG A 11 1.771 -4.243 1.268 1.00 0.00 N ATOM 144 CA ARG A 11 1.547 -4.820 -0.053 1.00 0.00 C ATOM 145 C ARG A 11 2.661 -5.826 -0.338 1.00 0.00 C ATOM 146 O ARG A 11 2.417 -6.932 -0.819 1.00 0.00 O ATOM 147 CB ARG A 11 1.508 -3.702 -1.117 1.00 0.00 C ATOM 148 CG ARG A 11 2.141 -4.043 -2.457 1.00 0.00 C ATOM 149 CD ARG A 11 1.624 -5.356 -3.015 1.00 0.00 C ATOM 150 NE ARG A 11 2.711 -6.178 -3.538 1.00 0.00 N ATOM 151 CZ ARG A 11 3.205 -6.060 -4.769 1.00 0.00 C ATOM 152 NH1 ARG A 11 2.701 -5.169 -5.614 1.00 0.00 N ATOM 153 NH2 ARG A 11 4.204 -6.840 -5.161 1.00 0.00 N ATOM 0 H ARG A 11 1.797 -3.223 1.287 1.00 0.00 H new ATOM 0 HA ARG A 11 0.588 -5.336 -0.086 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.468 -3.425 -1.288 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.010 -2.823 -0.712 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.937 -3.242 -3.168 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.223 -4.100 -2.342 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.096 -5.903 -2.233 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.903 -5.157 -3.808 1.00 0.00 H new ATOM 0 HE ARG A 11 3.116 -6.885 -2.924 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.930 -4.569 -5.322 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.085 -5.085 -6.555 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.594 -7.530 -4.519 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.582 -6.749 -6.104 1.00 0.00 H new ATOM 167 N ALA A 12 3.883 -5.436 0.012 1.00 0.00 N ATOM 168 CA ALA A 12 5.040 -6.298 -0.165 1.00 0.00 C ATOM 169 C ALA A 12 4.777 -7.649 0.483 1.00 0.00 C ATOM 170 O ALA A 12 5.005 -8.700 -0.119 1.00 0.00 O ATOM 171 CB ALA A 12 6.273 -5.644 0.435 1.00 0.00 C ATOM 0 H ALA A 12 4.095 -4.526 0.421 1.00 0.00 H new ATOM 0 HA ALA A 12 5.218 -6.451 -1.230 1.00 0.00 H new ATOM 0 HB1 ALA A 12 7.135 -6.297 0.298 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.457 -4.691 -0.061 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.113 -5.474 1.500 1.00 0.00 H new ATOM 177 N ALA A 13 4.236 -7.609 1.695 1.00 0.00 N ATOM 178 CA ALA A 13 3.864 -8.825 2.397 1.00 0.00 C ATOM 179 C ALA A 13 2.723 -9.507 1.669 1.00 0.00 C ATOM 180 O ALA A 13 2.772 -10.705 1.398 1.00 0.00 O ATOM 181 CB ALA A 13 3.458 -8.521 3.829 1.00 0.00 C ATOM 0 H ALA A 13 4.047 -6.748 2.209 1.00 0.00 H new ATOM 0 HA ALA A 13 4.728 -9.489 2.421 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.184 -9.447 4.334 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.293 -8.056 4.353 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.606 -7.842 3.829 1.00 0.00 H new ATOM 187 N LEU A 14 1.708 -8.723 1.322 1.00 0.00 N ATOM 188 CA LEU A 14 0.550 -9.250 0.628 1.00 0.00 C ATOM 189 C LEU A 14 0.958 -10.020 -0.615 1.00 0.00 C ATOM 190 O LEU A 14 0.589 -11.186 -0.780 1.00 0.00 O ATOM 191 CB LEU A 14 -0.405 -8.129 0.257 1.00 0.00 C ATOM 192 CG LEU A 14 -1.580 -7.949 1.211 1.00 0.00 C ATOM 193 CD1 LEU A 14 -2.217 -9.289 1.560 1.00 0.00 C ATOM 194 CD2 LEU A 14 -1.134 -7.220 2.467 1.00 0.00 C ATOM 0 H LEU A 14 1.668 -7.722 1.512 1.00 0.00 H new ATOM 0 HA LEU A 14 0.042 -9.938 1.304 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.154 -7.194 0.211 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.793 -8.318 -0.744 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.335 -7.345 0.709 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.052 -9.128 2.242 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.579 -9.768 0.650 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.477 -9.930 2.038 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.984 -7.099 3.139 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.356 -7.798 2.966 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.741 -6.239 2.198 1.00 0.00 H new ATOM 200 N HIS A 15 1.776 -9.401 -1.464 1.00 0.00 N ATOM 201 CA HIS A 15 2.286 -10.097 -2.637 1.00 0.00 C ATOM 202 C HIS A 15 2.965 -11.372 -2.169 1.00 0.00 C ATOM 203 O HIS A 15 2.907 -12.409 -2.831 1.00 0.00 O ATOM 204 CB HIS A 15 3.268 -9.212 -3.411 1.00 0.00 C ATOM 205 CG HIS A 15 4.075 -9.948 -4.438 1.00 0.00 C ATOM 206 ND1 HIS A 15 3.998 -9.681 -5.789 1.00 0.00 N ATOM 207 CD2 HIS A 15 4.978 -10.948 -4.304 1.00 0.00 C ATOM 208 CE1 HIS A 15 4.820 -10.485 -6.442 1.00 0.00 C ATOM 209 NE2 HIS A 15 5.425 -11.262 -5.563 1.00 0.00 N ATOM 0 H HIS A 15 2.094 -8.437 -1.363 1.00 0.00 H new ATOM 0 HA HIS A 15 1.466 -10.337 -3.313 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.711 -8.415 -3.904 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.947 -8.736 -2.704 1.00 0.00 H new ATOM 0 HD1 HIS A 15 3.400 -8.974 -6.217 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.288 -11.412 -3.379 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.971 -10.503 -7.511 1.00 0.00 H new ATOM 218 N ASP A 16 3.530 -11.299 -0.968 1.00 0.00 N ATOM 219 CA ASP A 16 4.125 -12.454 -0.339 1.00 0.00 C ATOM 220 C ASP A 16 3.035 -13.417 0.138 1.00 0.00 C ATOM 221 O ASP A 16 3.209 -14.626 0.061 1.00 0.00 O ATOM 222 CB ASP A 16 5.031 -12.027 0.819 1.00 0.00 C ATOM 223 CG ASP A 16 6.386 -12.708 0.771 1.00 0.00 C ATOM 224 OD1 ASP A 16 6.790 -13.149 -0.325 1.00 0.00 O ATOM 225 OD2 ASP A 16 7.040 -12.801 1.830 1.00 0.00 O ATOM 0 H ASP A 16 3.584 -10.444 -0.415 1.00 0.00 H new ATOM 0 HA ASP A 16 4.742 -12.975 -1.071 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.169 -10.946 0.790 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.543 -12.261 1.765 1.00 0.00 H new ATOM 230 N LEU A 17 1.874 -12.894 0.559 1.00 0.00 N ATOM 231 CA LEU A 17 0.785 -13.762 1.015 1.00 0.00 C ATOM 232 C LEU A 17 0.538 -14.842 -0.017 1.00 0.00 C ATOM 233 O LEU A 17 0.301 -16.006 0.308 1.00 0.00 O ATOM 234 CB LEU A 17 -0.516 -12.989 1.232 1.00 0.00 C ATOM 235 CG LEU A 17 -1.283 -13.448 2.461 1.00 0.00 C ATOM 236 CD1 LEU A 17 -2.292 -12.405 2.924 1.00 0.00 C ATOM 237 CD2 LEU A 17 -1.957 -14.768 2.152 1.00 0.00 C ATOM 0 H LEU A 17 1.669 -11.895 0.592 1.00 0.00 H new ATOM 0 HA LEU A 17 1.089 -14.193 1.969 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.289 -11.927 1.328 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.150 -13.101 0.352 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.582 -13.582 3.285 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.818 -12.774 3.805 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.771 -11.480 3.173 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.010 -12.214 2.126 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.511 -15.107 3.027 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.644 -14.639 1.316 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.202 -15.509 1.890 1.00 0.00 H new ATOM 243 N MET A 18 0.662 -14.438 -1.267 1.00 0.00 N ATOM 244 CA MET A 18 0.484 -15.347 -2.390 1.00 0.00 C ATOM 245 C MET A 18 1.338 -16.604 -2.222 1.00 0.00 C ATOM 246 O MET A 18 1.039 -17.647 -2.802 1.00 0.00 O ATOM 247 CB MET A 18 0.859 -14.642 -3.696 1.00 0.00 C ATOM 248 CG MET A 18 -0.270 -14.608 -4.715 1.00 0.00 C ATOM 249 SD MET A 18 0.328 -14.652 -6.415 1.00 0.00 S ATOM 250 CE MET A 18 -0.550 -16.081 -7.045 1.00 0.00 C ATOM 0 H MET A 18 0.887 -13.480 -1.534 1.00 0.00 H new ATOM 0 HA MET A 18 -0.564 -15.645 -2.422 1.00 0.00 H new ATOM 0 HB2 MET A 18 1.166 -13.620 -3.472 1.00 0.00 H new ATOM 0 HB3 MET A 18 1.720 -15.145 -4.136 1.00 0.00 H new ATOM 0 HG2 MET A 18 -0.933 -15.456 -4.545 1.00 0.00 H new ATOM 0 HG3 MET A 18 -0.862 -13.705 -4.565 1.00 0.00 H new ATOM 0 HE1 MET A 18 -0.285 -16.239 -8.090 1.00 0.00 H new ATOM 0 HE2 MET A 18 -0.276 -16.962 -6.464 1.00 0.00 H new ATOM 0 HE3 MET A 18 -1.624 -15.913 -6.965 1.00 0.00 H new ATOM 260 N THR A 19 2.401 -16.498 -1.428 1.00 0.00 N ATOM 261 CA THR A 19 3.310 -17.623 -1.216 1.00 0.00 C ATOM 262 C THR A 19 3.998 -17.538 0.149 1.00 0.00 C ATOM 263 O THR A 19 3.832 -18.419 0.993 1.00 0.00 O ATOM 264 CB THR A 19 4.359 -17.672 -2.338 1.00 0.00 C ATOM 265 OG1 THR A 19 5.570 -18.247 -1.875 1.00 0.00 O ATOM 266 CG2 THR A 19 4.690 -16.314 -2.925 1.00 0.00 C ATOM 0 H THR A 19 2.654 -15.649 -0.923 1.00 0.00 H new ATOM 0 HA THR A 19 2.720 -18.540 -1.235 1.00 0.00 H new ATOM 0 HB THR A 19 3.904 -18.281 -3.119 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.222 -18.269 -2.606 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.437 -16.429 -3.710 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.788 -15.869 -3.345 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.084 -15.665 -2.142 1.00 0.00 H new ATOM 271 N GLY A 20 4.799 -16.493 0.344 1.00 0.00 N ATOM 272 CA GLY A 20 5.498 -16.313 1.607 1.00 0.00 C ATOM 273 C GLY A 20 4.557 -16.005 2.757 1.00 0.00 C ATOM 274 O GLY A 20 4.335 -16.850 3.624 1.00 0.00 O ATOM 0 H GLY A 20 4.977 -15.767 -0.350 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.063 -17.216 1.837 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.220 -15.502 1.506 1.00 0.00 H new ATOM 278 N LYS A 21 4.010 -14.790 2.765 1.00 0.00 N ATOM 279 CA LYS A 21 3.082 -14.366 3.808 1.00 0.00 C ATOM 280 C LYS A 21 1.928 -15.356 3.951 1.00 0.00 C ATOM 281 O LYS A 21 1.975 -16.478 3.447 1.00 0.00 O ATOM 282 CB LYS A 21 2.523 -12.967 3.500 1.00 0.00 C ATOM 283 CG LYS A 21 2.888 -11.912 4.532 1.00 0.00 C ATOM 284 CD LYS A 21 1.678 -11.441 5.315 1.00 0.00 C ATOM 285 CE LYS A 21 2.082 -10.822 6.642 1.00 0.00 C ATOM 286 NZ LYS A 21 2.716 -11.817 7.550 1.00 0.00 N ATOM 0 H LYS A 21 4.196 -14.080 2.056 1.00 0.00 H new ATOM 0 HA LYS A 21 3.634 -14.333 4.747 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.890 -12.648 2.524 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.437 -13.029 3.428 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.629 -12.319 5.220 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.350 -11.061 4.032 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.123 -10.711 4.726 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.008 -12.282 5.493 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.776 -10.001 6.463 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.203 -10.397 7.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.639 -11.488 8.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.233 -12.733 7.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.719 -11.926 7.299 1.00 0.00 H new ATOM 300 N ARG A 22 0.884 -14.906 4.621 1.00 0.00 N ATOM 301 CA ARG A 22 -0.302 -15.709 4.861 1.00 0.00 C ATOM 302 C ARG A 22 -1.461 -14.831 5.294 1.00 0.00 C ATOM 303 O ARG A 22 -2.609 -15.075 4.932 1.00 0.00 O ATOM 304 CB ARG A 22 -0.017 -16.745 5.941 1.00 0.00 C ATOM 305 CG ARG A 22 -1.216 -17.614 6.282 1.00 0.00 C ATOM 306 CD ARG A 22 -1.320 -18.810 5.349 1.00 0.00 C ATOM 307 NE ARG A 22 -0.213 -19.743 5.529 1.00 0.00 N ATOM 308 CZ ARG A 22 -0.169 -20.951 4.975 1.00 0.00 C ATOM 309 NH1 ARG A 22 -1.167 -21.368 4.210 1.00 0.00 N ATOM 310 NH2 ARG A 22 0.874 -21.741 5.188 1.00 0.00 N ATOM 0 H ARG A 22 0.834 -13.967 5.017 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.570 -16.214 3.933 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.803 -17.384 5.612 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.319 -16.234 6.843 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.134 -17.961 7.312 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.128 -17.020 6.217 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.263 -19.328 5.527 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.337 -18.463 4.316 1.00 0.00 H new ATOM 0 HE ARG A 22 0.571 -19.452 6.113 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.971 -20.762 4.045 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.132 -22.295 3.786 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.643 -21.422 5.777 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.907 -22.668 4.763 1.00 0.00 H new ATOM 324 N VAL A 23 -1.154 -13.812 6.082 1.00 0.00 N ATOM 325 CA VAL A 23 -2.165 -12.890 6.552 1.00 0.00 C ATOM 326 C VAL A 23 -1.546 -11.555 6.926 1.00 0.00 C ATOM 327 O VAL A 23 -0.638 -11.486 7.753 1.00 0.00 O ATOM 328 CB VAL A 23 -2.924 -13.455 7.759 1.00 0.00 C ATOM 329 CG1 VAL A 23 -4.001 -12.485 8.221 1.00 0.00 C ATOM 330 CG2 VAL A 23 -3.518 -14.808 7.420 1.00 0.00 C ATOM 0 H VAL A 23 -0.210 -13.606 6.408 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.871 -12.744 5.734 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.221 -13.587 8.581 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.527 -12.906 9.078 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.541 -11.539 8.507 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -4.709 -12.314 7.410 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.054 -15.197 8.286 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.208 -14.703 6.583 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.719 -15.498 7.147 1.00 0.00 H new ATOM 334 N ALA A 24 -2.044 -10.500 6.305 1.00 0.00 N ATOM 335 CA ALA A 24 -1.537 -9.165 6.557 1.00 0.00 C ATOM 336 C ALA A 24 -2.602 -8.289 7.193 1.00 0.00 C ATOM 337 O ALA A 24 -3.752 -8.270 6.755 1.00 0.00 O ATOM 338 CB ALA A 24 -1.044 -8.540 5.268 1.00 0.00 C ATOM 0 H ALA A 24 -2.800 -10.544 5.622 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.703 -9.244 7.254 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.666 -7.538 5.471 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.245 -9.152 4.850 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.866 -8.480 4.555 1.00 0.00 H new ATOM 344 N THR A 25 -2.210 -7.567 8.228 1.00 0.00 N ATOM 345 CA THR A 25 -3.121 -6.671 8.922 1.00 0.00 C ATOM 346 C THR A 25 -2.399 -5.390 9.302 1.00 0.00 C ATOM 347 O THR A 25 -1.490 -5.399 10.133 1.00 0.00 O ATOM 348 CB THR A 25 -3.691 -7.348 10.171 1.00 0.00 C ATOM 349 OG1 THR A 25 -4.039 -6.389 11.154 1.00 0.00 O ATOM 350 CG2 THR A 25 -2.730 -8.328 10.801 1.00 0.00 C ATOM 0 H THR A 25 -1.264 -7.583 8.608 1.00 0.00 H new ATOM 0 HA THR A 25 -3.948 -6.427 8.255 1.00 0.00 H new ATOM 0 HB THR A 25 -4.572 -7.891 9.830 1.00 0.00 H new ATOM 0 HG1 THR A 25 -4.402 -6.845 11.942 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.191 -8.775 11.682 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.485 -9.111 10.083 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.819 -7.807 11.094 1.00 0.00 H new ATOM 355 N VAL A 26 -2.803 -4.293 8.685 1.00 0.00 N ATOM 356 CA VAL A 26 -2.181 -3.006 8.947 1.00 0.00 C ATOM 357 C VAL A 26 -3.232 -1.924 9.185 1.00 0.00 C ATOM 358 O VAL A 26 -4.418 -2.126 8.925 1.00 0.00 O ATOM 359 CB VAL A 26 -1.243 -2.584 7.796 1.00 0.00 C ATOM 360 CG1 VAL A 26 0.172 -3.076 8.060 1.00 0.00 C ATOM 361 CG2 VAL A 26 -1.748 -3.092 6.455 1.00 0.00 C ATOM 0 H VAL A 26 -3.558 -4.267 8.000 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.584 -3.119 9.852 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.232 -1.495 7.753 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.822 -2.771 7.240 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.538 -2.647 8.993 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.171 -4.163 8.137 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.065 -2.778 5.666 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -1.802 -4.180 6.475 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.739 -2.683 6.261 1.00 0.00 H new ATOM 365 N GLN A 27 -2.785 -0.770 9.670 1.00 0.00 N ATOM 366 CA GLN A 27 -3.679 0.358 9.930 1.00 0.00 C ATOM 367 C GLN A 27 -3.181 1.609 9.216 1.00 0.00 C ATOM 368 O GLN A 27 -2.026 2.003 9.379 1.00 0.00 O ATOM 369 CB GLN A 27 -3.773 0.621 11.430 1.00 0.00 C ATOM 370 CG GLN A 27 -5.019 0.039 12.076 1.00 0.00 C ATOM 371 CD GLN A 27 -5.887 1.098 12.726 1.00 0.00 C ATOM 372 OE1 GLN A 27 -6.285 0.966 13.884 1.00 0.00 O ATOM 373 NE2 GLN A 27 -6.183 2.158 11.983 1.00 0.00 N ATOM 0 H GLN A 27 -1.806 -0.589 9.892 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.669 0.107 9.549 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.893 0.204 11.919 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.754 1.697 11.603 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.601 -0.490 11.322 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.726 -0.696 12.826 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.831 2.226 11.028 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.762 2.905 12.367 1.00 0.00 H new ATOM 380 N LYS A 28 -4.028 2.200 8.377 1.00 0.00 N ATOM 381 CA LYS A 28 -3.636 3.379 7.611 1.00 0.00 C ATOM 382 C LYS A 28 -4.237 4.640 8.219 1.00 0.00 C ATOM 383 O LYS A 28 -5.111 4.568 9.082 1.00 0.00 O ATOM 384 CB LYS A 28 -4.048 3.264 6.134 1.00 0.00 C ATOM 385 CG LYS A 28 -3.328 2.165 5.374 1.00 0.00 C ATOM 386 CD LYS A 28 -3.796 0.804 5.853 1.00 0.00 C ATOM 387 CE LYS A 28 -2.672 -0.083 6.376 1.00 0.00 C ATOM 388 NZ LYS A 28 -1.617 0.673 7.131 1.00 0.00 N ATOM 0 H LYS A 28 -4.984 1.884 8.211 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.549 3.443 7.654 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.122 3.085 6.080 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.859 4.217 5.640 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.517 2.268 4.305 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.252 2.259 5.517 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.535 0.941 6.642 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.298 0.293 5.032 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.096 -0.848 7.027 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.207 -0.600 5.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.704 0.578 6.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.880 1.678 7.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.535 0.287 8.093 1.00 0.00 H new ATOM 402 N ASP A 29 -3.768 5.792 7.758 1.00 0.00 N ATOM 403 CA ASP A 29 -4.268 7.067 8.251 1.00 0.00 C ATOM 404 C ASP A 29 -5.725 7.284 7.845 1.00 0.00 C ATOM 405 O ASP A 29 -6.405 8.151 8.394 1.00 0.00 O ATOM 406 CB ASP A 29 -3.404 8.211 7.723 1.00 0.00 C ATOM 407 CG ASP A 29 -3.664 9.516 8.450 1.00 0.00 C ATOM 408 OD1 ASP A 29 -4.542 9.536 9.339 1.00 0.00 O ATOM 409 OD2 ASP A 29 -2.989 10.517 8.132 1.00 0.00 O ATOM 0 H ASP A 29 -3.043 5.869 7.044 1.00 0.00 H new ATOM 0 HA ASP A 29 -4.217 7.050 9.340 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -2.352 7.945 7.825 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.597 8.347 6.659 1.00 0.00 H new ATOM 414 N GLY A 30 -6.205 6.492 6.886 1.00 0.00 N ATOM 415 CA GLY A 30 -7.575 6.634 6.433 1.00 0.00 C ATOM 416 C GLY A 30 -8.214 5.315 6.036 1.00 0.00 C ATOM 417 O GLY A 30 -9.283 5.301 5.425 1.00 0.00 O ATOM 0 H GLY A 30 -5.671 5.759 6.419 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.167 7.093 7.225 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.601 7.314 5.581 1.00 0.00 H new ATOM 421 N ARG A 31 -7.568 4.202 6.379 1.00 0.00 N ATOM 422 CA ARG A 31 -8.109 2.886 6.052 1.00 0.00 C ATOM 423 C ARG A 31 -7.378 1.773 6.793 1.00 0.00 C ATOM 424 O ARG A 31 -6.359 1.995 7.443 1.00 0.00 O ATOM 425 CB ARG A 31 -8.048 2.625 4.541 1.00 0.00 C ATOM 426 CG ARG A 31 -9.025 1.556 4.059 1.00 0.00 C ATOM 427 CD ARG A 31 -10.408 1.742 4.660 1.00 0.00 C ATOM 428 NE ARG A 31 -10.849 3.132 4.597 1.00 0.00 N ATOM 429 CZ ARG A 31 -12.036 3.548 5.029 1.00 0.00 C ATOM 430 NH1 ARG A 31 -12.895 2.684 5.550 1.00 0.00 N ATOM 431 NH2 ARG A 31 -12.364 4.830 4.939 1.00 0.00 N ATOM 0 H ARG A 31 -6.679 4.185 6.878 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.151 2.885 6.373 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.253 3.556 4.013 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.035 2.324 4.275 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.094 1.590 2.972 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.644 0.570 4.323 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -11.121 1.111 4.130 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.400 1.411 5.698 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.212 3.822 4.200 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.646 1.697 5.620 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.805 3.006 5.881 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.706 5.498 4.538 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.275 5.148 5.271 1.00 0.00 H new ATOM 445 N ARG A 32 -7.935 0.577 6.703 1.00 0.00 N ATOM 446 CA ARG A 32 -7.387 -0.594 7.362 1.00 0.00 C ATOM 447 C ARG A 32 -7.213 -1.738 6.370 1.00 0.00 C ATOM 448 O ARG A 32 -8.143 -2.063 5.631 1.00 0.00 O ATOM 449 CB ARG A 32 -8.356 -1.027 8.452 1.00 0.00 C ATOM 450 CG ARG A 32 -9.714 -1.412 7.891 1.00 0.00 C ATOM 451 CD ARG A 32 -10.846 -0.871 8.749 1.00 0.00 C ATOM 452 NE ARG A 32 -12.100 -0.778 8.006 1.00 0.00 N ATOM 453 CZ ARG A 32 -13.209 -0.236 8.498 1.00 0.00 C ATOM 454 NH1 ARG A 32 -13.219 0.259 9.728 1.00 0.00 N ATOM 455 NH2 ARG A 32 -14.310 -0.188 7.760 1.00 0.00 N ATOM 0 H ARG A 32 -8.784 0.391 6.168 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.412 -0.347 7.783 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.935 -1.874 8.995 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.478 -0.217 9.171 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.811 -1.029 6.875 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.789 -2.498 7.830 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.985 -1.518 9.615 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.575 0.115 9.127 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.126 -1.150 7.057 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.374 0.224 10.299 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -14.071 0.675 10.104 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -14.306 -0.568 6.813 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -15.160 0.228 8.139 1.00 0.00 H new ATOM 469 N VAL A 33 -6.041 -2.365 6.359 1.00 0.00 N ATOM 470 CA VAL A 33 -5.823 -3.501 5.471 1.00 0.00 C ATOM 471 C VAL A 33 -5.577 -4.778 6.261 1.00 0.00 C ATOM 472 O VAL A 33 -4.466 -5.027 6.721 1.00 0.00 O ATOM 473 CB VAL A 33 -4.648 -3.290 4.497 1.00 0.00 C ATOM 474 CG1 VAL A 33 -4.774 -4.226 3.301 1.00 0.00 C ATOM 475 CG2 VAL A 33 -4.568 -1.840 4.042 1.00 0.00 C ATOM 0 H VAL A 33 -5.243 -2.113 6.942 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.738 -3.592 4.885 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.723 -3.525 5.024 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.936 -4.064 2.623 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.767 -5.260 3.646 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.709 -4.024 2.778 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.730 -1.720 3.356 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.494 -1.566 3.536 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.423 -1.194 4.908 1.00 0.00 H new ATOM 479 N GLU A 34 -6.611 -5.606 6.362 1.00 0.00 N ATOM 480 CA GLU A 34 -6.508 -6.897 7.033 1.00 0.00 C ATOM 481 C GLU A 34 -6.923 -7.992 6.068 1.00 0.00 C ATOM 482 O GLU A 34 -8.089 -8.083 5.687 1.00 0.00 O ATOM 483 CB GLU A 34 -7.394 -6.931 8.278 1.00 0.00 C ATOM 484 CG GLU A 34 -6.951 -5.964 9.366 1.00 0.00 C ATOM 485 CD GLU A 34 -8.119 -5.274 10.043 1.00 0.00 C ATOM 486 OE1 GLU A 34 -9.175 -5.119 9.394 1.00 0.00 O ATOM 487 OE2 GLU A 34 -7.977 -4.885 11.221 1.00 0.00 O ATOM 0 H GLU A 34 -7.537 -5.404 5.985 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.476 -7.055 7.347 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.419 -6.697 7.991 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -7.399 -7.943 8.683 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -6.370 -6.505 10.113 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -6.291 -5.212 8.932 1.00 0.00 H new ATOM 494 N PHE A 35 -5.956 -8.776 5.610 1.00 0.00 N ATOM 495 CA PHE A 35 -6.239 -9.785 4.604 1.00 0.00 C ATOM 496 C PHE A 35 -5.460 -11.068 4.817 1.00 0.00 C ATOM 497 O PHE A 35 -4.420 -11.085 5.475 1.00 0.00 O ATOM 498 CB PHE A 35 -5.940 -9.216 3.223 1.00 0.00 C ATOM 499 CG PHE A 35 -7.096 -8.425 2.679 1.00 0.00 C ATOM 500 CD1 PHE A 35 -7.423 -7.189 3.224 1.00 0.00 C ATOM 501 CD2 PHE A 35 -7.904 -8.950 1.686 1.00 0.00 C ATOM 502 CE1 PHE A 35 -8.508 -6.474 2.753 1.00 0.00 C ATOM 503 CE2 PHE A 35 -8.987 -8.235 1.205 1.00 0.00 C ATOM 504 CZ PHE A 35 -9.286 -6.994 1.737 1.00 0.00 C ATOM 0 H PHE A 35 -4.984 -8.733 5.915 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.294 -10.044 4.690 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.057 -8.578 3.277 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -5.704 -10.031 2.538 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.823 -6.783 4.024 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.687 -9.928 1.282 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -8.747 -5.511 3.179 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.598 -8.646 0.415 1.00 0.00 H new ATOM 0 HZ PHE A 35 -10.127 -6.432 1.358 1.00 0.00 H new ATOM 514 N THR A 36 -5.970 -12.139 4.222 1.00 0.00 N ATOM 515 CA THR A 36 -5.320 -13.433 4.289 1.00 0.00 C ATOM 516 C THR A 36 -5.074 -13.967 2.884 1.00 0.00 C ATOM 517 O THR A 36 -4.971 -13.194 1.933 1.00 0.00 O ATOM 518 CB THR A 36 -6.146 -14.414 5.116 1.00 0.00 C ATOM 519 OG1 THR A 36 -7.219 -14.939 4.354 1.00 0.00 O ATOM 520 CG2 THR A 36 -6.724 -13.793 6.368 1.00 0.00 C ATOM 0 H THR A 36 -6.837 -12.132 3.685 1.00 0.00 H new ATOM 0 HA THR A 36 -4.357 -13.316 4.785 1.00 0.00 H new ATOM 0 HB THR A 36 -5.454 -15.204 5.407 1.00 0.00 H new ATOM 0 HG1 THR A 36 -7.734 -15.567 4.903 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.300 -14.541 6.912 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.915 -13.428 7.000 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.374 -12.962 6.095 1.00 0.00 H new ATOM 525 N ALA A 37 -4.969 -15.281 2.749 1.00 0.00 N ATOM 526 CA ALA A 37 -4.663 -15.871 1.456 1.00 0.00 C ATOM 527 C ALA A 37 -5.925 -16.312 0.730 1.00 0.00 C ATOM 528 O ALA A 37 -5.928 -17.318 0.022 1.00 0.00 O ATOM 529 CB ALA A 37 -3.711 -17.042 1.627 1.00 0.00 C ATOM 0 H ALA A 37 -5.090 -15.951 3.509 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.182 -15.108 0.845 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.489 -17.476 0.652 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.787 -16.695 2.089 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.173 -17.797 2.263 1.00 0.00 H new ATOM 535 N THR A 38 -6.991 -15.544 0.898 1.00 0.00 N ATOM 536 CA THR A 38 -8.254 -15.844 0.241 1.00 0.00 C ATOM 537 C THR A 38 -8.715 -14.655 -0.589 1.00 0.00 C ATOM 538 O THR A 38 -9.172 -14.812 -1.721 1.00 0.00 O ATOM 539 CB THR A 38 -9.317 -16.209 1.276 1.00 0.00 C ATOM 540 OG1 THR A 38 -9.839 -15.044 1.893 1.00 0.00 O ATOM 541 CG2 THR A 38 -8.795 -17.114 2.368 1.00 0.00 C ATOM 0 H THR A 38 -7.007 -14.709 1.483 1.00 0.00 H new ATOM 0 HA THR A 38 -8.105 -16.696 -0.423 1.00 0.00 H new ATOM 0 HB THR A 38 -10.092 -16.740 0.723 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.519 -15.299 2.551 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.598 -17.336 3.071 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.430 -18.042 1.928 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.980 -16.617 2.894 1.00 0.00 H new ATOM 546 N SER A 39 -8.563 -13.464 -0.027 1.00 0.00 N ATOM 547 CA SER A 39 -8.950 -12.242 -0.709 1.00 0.00 C ATOM 548 C SER A 39 -7.733 -11.400 -1.083 1.00 0.00 C ATOM 549 O SER A 39 -7.866 -10.388 -1.772 1.00 0.00 O ATOM 550 CB SER A 39 -9.879 -11.422 0.183 1.00 0.00 C ATOM 551 OG SER A 39 -10.353 -12.193 1.274 1.00 0.00 O ATOM 0 H SER A 39 -8.172 -13.320 0.904 1.00 0.00 H new ATOM 0 HA SER A 39 -9.467 -12.522 -1.627 1.00 0.00 H new ATOM 0 HB2 SER A 39 -9.349 -10.546 0.556 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.723 -11.059 -0.403 1.00 0.00 H new ATOM 0 HG SER A 39 -10.944 -11.644 1.830 1.00 0.00 H new ATOM 557 N VAL A 40 -6.547 -11.801 -0.623 1.00 0.00 N ATOM 558 CA VAL A 40 -5.342 -11.035 -0.906 1.00 0.00 C ATOM 559 C VAL A 40 -5.205 -10.758 -2.405 1.00 0.00 C ATOM 560 O VAL A 40 -4.540 -9.804 -2.796 1.00 0.00 O ATOM 561 CB VAL A 40 -4.056 -11.692 -0.344 1.00 0.00 C ATOM 562 CG1 VAL A 40 -3.990 -13.175 -0.635 1.00 0.00 C ATOM 563 CG2 VAL A 40 -2.811 -11.001 -0.877 1.00 0.00 C ATOM 0 H VAL A 40 -6.400 -12.640 -0.061 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.455 -10.085 -0.384 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.095 -11.570 0.738 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -3.070 -13.587 -0.220 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.847 -13.673 -0.182 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -4.005 -13.335 -1.713 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -1.924 -11.483 -0.466 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.792 -11.073 -1.964 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -2.823 -9.952 -0.583 1.00 0.00 H new ATOM 567 N SER A 41 -5.796 -11.604 -3.240 1.00 0.00 N ATOM 568 CA SER A 41 -5.746 -11.379 -4.680 1.00 0.00 C ATOM 569 C SER A 41 -6.516 -10.106 -5.027 1.00 0.00 C ATOM 570 O SER A 41 -5.963 -9.159 -5.598 1.00 0.00 O ATOM 571 CB SER A 41 -6.338 -12.574 -5.431 1.00 0.00 C ATOM 572 OG SER A 41 -5.695 -12.763 -6.679 1.00 0.00 O ATOM 0 H SER A 41 -6.307 -12.438 -2.952 1.00 0.00 H new ATOM 0 HA SER A 41 -4.705 -11.265 -4.983 1.00 0.00 H new ATOM 0 HB2 SER A 41 -6.235 -13.475 -4.826 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.405 -12.416 -5.589 1.00 0.00 H new ATOM 0 HG SER A 41 -6.091 -13.533 -7.138 1.00 0.00 H new ATOM 578 N ASP A 42 -7.767 -10.052 -4.582 1.00 0.00 N ATOM 579 CA ASP A 42 -8.586 -8.867 -4.772 1.00 0.00 C ATOM 580 C ASP A 42 -7.928 -7.695 -4.066 1.00 0.00 C ATOM 581 O ASP A 42 -7.878 -6.571 -4.580 1.00 0.00 O ATOM 582 CB ASP A 42 -9.987 -9.096 -4.209 1.00 0.00 C ATOM 583 CG ASP A 42 -11.074 -8.801 -5.224 1.00 0.00 C ATOM 584 OD1 ASP A 42 -10.865 -9.094 -6.420 1.00 0.00 O ATOM 585 OD2 ASP A 42 -12.134 -8.276 -4.823 1.00 0.00 O ATOM 0 H ASP A 42 -8.232 -10.814 -4.089 1.00 0.00 H new ATOM 0 HA ASP A 42 -8.674 -8.653 -5.837 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -10.077 -10.130 -3.875 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -10.131 -8.464 -3.333 1.00 0.00 H new ATOM 590 N LEU A 43 -7.385 -7.987 -2.895 1.00 0.00 N ATOM 591 CA LEU A 43 -6.690 -6.992 -2.115 1.00 0.00 C ATOM 592 C LEU A 43 -5.474 -6.485 -2.863 1.00 0.00 C ATOM 593 O LEU A 43 -5.239 -5.283 -2.940 1.00 0.00 O ATOM 594 CB LEU A 43 -6.248 -7.581 -0.775 1.00 0.00 C ATOM 595 CG LEU A 43 -6.036 -6.576 0.368 1.00 0.00 C ATOM 596 CD1 LEU A 43 -4.899 -7.043 1.263 1.00 0.00 C ATOM 597 CD2 LEU A 43 -5.760 -5.171 -0.152 1.00 0.00 C ATOM 0 H LEU A 43 -7.416 -8.912 -2.467 1.00 0.00 H new ATOM 0 HA LEU A 43 -7.374 -6.162 -1.938 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -6.994 -8.309 -0.457 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.317 -8.126 -0.930 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.958 -6.531 0.947 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.754 -6.326 2.071 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.144 -8.019 1.683 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.983 -7.120 0.677 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.616 -4.493 0.690 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.860 -5.181 -0.767 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -6.605 -4.832 -0.751 1.00 0.00 H new ATOM 603 N LYS A 44 -4.709 -7.409 -3.441 1.00 0.00 N ATOM 604 CA LYS A 44 -3.502 -7.036 -4.156 1.00 0.00 C ATOM 605 C LYS A 44 -3.802 -5.951 -5.164 1.00 0.00 C ATOM 606 O LYS A 44 -2.993 -5.064 -5.375 1.00 0.00 O ATOM 607 CB LYS A 44 -2.858 -8.222 -4.856 1.00 0.00 C ATOM 608 CG LYS A 44 -1.362 -8.299 -4.609 1.00 0.00 C ATOM 609 CD LYS A 44 -1.069 -9.225 -3.452 1.00 0.00 C ATOM 610 CE LYS A 44 -1.335 -10.672 -3.840 1.00 0.00 C ATOM 611 NZ LYS A 44 -0.703 -11.640 -2.903 1.00 0.00 N ATOM 0 H LYS A 44 -4.905 -8.410 -3.426 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.794 -6.664 -3.415 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.328 -9.143 -4.511 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -3.043 -8.152 -5.928 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -0.856 -8.656 -5.506 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -0.970 -7.304 -4.396 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -0.030 -9.111 -3.143 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.687 -8.953 -2.597 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -2.411 -10.846 -3.865 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -0.960 -10.849 -4.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -1.359 -12.427 -2.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 0.173 -12.010 -3.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -0.481 -11.161 -2.007 1.00 0.00 H new ATOM 625 N LYS A 45 -4.981 -6.007 -5.764 1.00 0.00 N ATOM 626 CA LYS A 45 -5.385 -4.953 -6.680 1.00 0.00 C ATOM 627 C LYS A 45 -5.473 -3.642 -5.909 1.00 0.00 C ATOM 628 O LYS A 45 -4.835 -2.650 -6.263 1.00 0.00 O ATOM 629 CB LYS A 45 -6.729 -5.281 -7.341 1.00 0.00 C ATOM 630 CG LYS A 45 -7.425 -4.082 -7.980 1.00 0.00 C ATOM 631 CD LYS A 45 -6.461 -3.214 -8.782 1.00 0.00 C ATOM 632 CE LYS A 45 -7.206 -2.344 -9.779 1.00 0.00 C ATOM 633 NZ LYS A 45 -6.311 -1.838 -10.856 1.00 0.00 N ATOM 0 H LYS A 45 -5.663 -6.755 -5.637 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.645 -4.865 -7.475 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.569 -6.042 -8.104 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.392 -5.715 -6.593 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.223 -4.434 -8.633 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.892 -3.479 -7.202 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.885 -2.584 -8.104 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.749 -3.849 -9.310 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.020 -2.917 -10.223 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.658 -1.501 -9.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.859 -1.249 -11.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.549 -1.269 -10.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -5.899 -2.642 -11.371 1.00 0.00 H new ATOM 647 N TYR A 46 -6.233 -3.661 -4.819 1.00 0.00 N ATOM 648 CA TYR A 46 -6.384 -2.476 -3.984 1.00 0.00 C ATOM 649 C TYR A 46 -5.022 -2.029 -3.453 1.00 0.00 C ATOM 650 O TYR A 46 -4.651 -0.860 -3.568 1.00 0.00 O ATOM 651 CB TYR A 46 -7.367 -2.765 -2.833 1.00 0.00 C ATOM 652 CG TYR A 46 -7.221 -1.865 -1.617 1.00 0.00 C ATOM 653 CD1 TYR A 46 -6.826 -0.539 -1.744 1.00 0.00 C ATOM 654 CD2 TYR A 46 -7.480 -2.351 -0.342 1.00 0.00 C ATOM 655 CE1 TYR A 46 -6.683 0.273 -0.635 1.00 0.00 C ATOM 656 CE2 TYR A 46 -7.346 -1.545 0.771 1.00 0.00 C ATOM 657 CZ TYR A 46 -6.947 -0.235 0.620 1.00 0.00 C ATOM 658 OH TYR A 46 -6.814 0.572 1.726 1.00 0.00 O ATOM 0 H TYR A 46 -6.751 -4.478 -4.495 1.00 0.00 H new ATOM 0 HA TYR A 46 -6.794 -1.663 -4.583 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -8.384 -2.673 -3.213 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -7.237 -3.800 -2.517 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -6.627 -0.136 -2.726 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -7.792 -3.378 -0.219 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.366 1.299 -0.750 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -7.553 -1.939 1.755 1.00 0.00 H new ATOM 0 HH TYR A 46 -7.038 0.062 2.532 1.00 0.00 H new ATOM 668 N ILE A 47 -4.280 -2.968 -2.877 1.00 0.00 N ATOM 669 CA ILE A 47 -2.962 -2.673 -2.337 1.00 0.00 C ATOM 670 C ILE A 47 -1.998 -2.272 -3.460 1.00 0.00 C ATOM 671 O ILE A 47 -1.101 -1.455 -3.259 1.00 0.00 O ATOM 672 CB ILE A 47 -2.416 -3.863 -1.506 1.00 0.00 C ATOM 673 CG1 ILE A 47 -1.600 -3.336 -0.327 1.00 0.00 C ATOM 674 CG2 ILE A 47 -1.602 -4.842 -2.350 1.00 0.00 C ATOM 675 CD1 ILE A 47 -2.439 -2.928 0.865 1.00 0.00 C ATOM 0 H ILE A 47 -4.571 -3.940 -2.773 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.051 -1.825 -1.658 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.270 -4.426 -1.128 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.892 -4.104 -0.015 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.014 -2.478 -0.657 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -1.244 -5.656 -1.719 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.230 -5.248 -3.144 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.751 -4.322 -2.790 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.788 -2.565 1.661 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -3.129 -2.137 0.571 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -3.005 -3.788 1.223 1.00 0.00 H new ATOM 679 N ALA A 48 -2.201 -2.847 -4.644 1.00 0.00 N ATOM 680 CA ALA A 48 -1.375 -2.523 -5.801 1.00 0.00 C ATOM 681 C ALA A 48 -1.587 -1.068 -6.185 1.00 0.00 C ATOM 682 O ALA A 48 -0.646 -0.349 -6.527 1.00 0.00 O ATOM 683 CB ALA A 48 -1.687 -3.433 -6.979 1.00 0.00 C ATOM 0 H ALA A 48 -2.929 -3.538 -4.825 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.330 -2.680 -5.533 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.054 -3.164 -7.824 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.497 -4.469 -6.699 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.734 -3.319 -7.260 1.00 0.00 H new ATOM 689 N GLU A 49 -2.839 -0.629 -6.117 1.00 0.00 N ATOM 690 CA GLU A 49 -3.145 0.769 -6.346 1.00 0.00 C ATOM 691 C GLU A 49 -2.387 1.589 -5.309 1.00 0.00 C ATOM 692 O GLU A 49 -1.881 2.673 -5.579 1.00 0.00 O ATOM 693 CB GLU A 49 -4.656 1.019 -6.234 1.00 0.00 C ATOM 694 CG GLU A 49 -5.030 2.481 -6.065 1.00 0.00 C ATOM 695 CD GLU A 49 -6.514 2.733 -6.256 1.00 0.00 C ATOM 696 OE1 GLU A 49 -7.322 2.036 -5.608 1.00 0.00 O ATOM 697 OE2 GLU A 49 -6.866 3.627 -7.053 1.00 0.00 O ATOM 0 H GLU A 49 -3.646 -1.216 -5.908 1.00 0.00 H new ATOM 0 HA GLU A 49 -2.841 1.060 -7.352 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -5.145 0.631 -7.127 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -5.045 0.455 -5.386 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -4.734 2.815 -5.070 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.469 3.080 -6.782 1.00 0.00 H new ATOM 704 N LEU A 50 -2.262 0.998 -4.134 1.00 0.00 N ATOM 705 CA LEU A 50 -1.562 1.607 -3.024 1.00 0.00 C ATOM 706 C LEU A 50 -0.070 1.736 -3.292 1.00 0.00 C ATOM 707 O LEU A 50 0.472 2.841 -3.297 1.00 0.00 O ATOM 708 CB LEU A 50 -1.785 0.753 -1.790 1.00 0.00 C ATOM 709 CG LEU A 50 -1.883 1.533 -0.503 1.00 0.00 C ATOM 710 CD1 LEU A 50 -0.676 2.436 -0.360 1.00 0.00 C ATOM 711 CD2 LEU A 50 -3.168 2.330 -0.481 1.00 0.00 C ATOM 0 H LEU A 50 -2.647 0.077 -3.925 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.954 2.614 -2.878 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -2.701 0.177 -1.922 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.967 0.037 -1.706 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.897 0.845 0.342 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -0.750 2.998 0.571 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.231 1.832 -0.348 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -0.639 3.129 -1.200 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -3.232 2.891 0.451 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.181 3.022 -1.323 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -4.018 1.652 -0.556 1.00 0.00 H new ATOM 717 N GLU A 51 0.597 0.606 -3.504 1.00 0.00 N ATOM 718 CA GLU A 51 2.038 0.615 -3.738 1.00 0.00 C ATOM 719 C GLU A 51 2.407 1.650 -4.800 1.00 0.00 C ATOM 720 O GLU A 51 3.498 2.221 -4.767 1.00 0.00 O ATOM 721 CB GLU A 51 2.540 -0.772 -4.144 1.00 0.00 C ATOM 722 CG GLU A 51 1.715 -1.422 -5.231 1.00 0.00 C ATOM 723 CD GLU A 51 2.148 -1.011 -6.625 1.00 0.00 C ATOM 724 OE1 GLU A 51 3.269 -0.480 -6.766 1.00 0.00 O ATOM 725 OE2 GLU A 51 1.366 -1.221 -7.575 1.00 0.00 O ATOM 0 H GLU A 51 0.169 -0.320 -3.519 1.00 0.00 H new ATOM 0 HA GLU A 51 2.526 0.890 -2.803 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.573 -0.690 -4.484 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.543 -1.419 -3.267 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.789 -2.505 -5.138 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.666 -1.161 -5.090 1.00 0.00 H new ATOM 732 N VAL A 52 1.478 1.921 -5.717 1.00 0.00 N ATOM 733 CA VAL A 52 1.719 2.910 -6.763 1.00 0.00 C ATOM 734 C VAL A 52 1.477 4.321 -6.263 1.00 0.00 C ATOM 735 O VAL A 52 2.067 5.282 -6.757 1.00 0.00 O ATOM 736 CB VAL A 52 0.879 2.639 -8.036 1.00 0.00 C ATOM 737 CG1 VAL A 52 -0.587 3.011 -7.848 1.00 0.00 C ATOM 738 CG2 VAL A 52 1.469 3.375 -9.228 1.00 0.00 C ATOM 0 H VAL A 52 0.562 1.474 -5.756 1.00 0.00 H new ATOM 0 HA VAL A 52 2.770 2.815 -7.035 1.00 0.00 H new ATOM 0 HB VAL A 52 0.916 1.567 -8.227 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.136 2.803 -8.767 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.010 2.424 -7.032 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -0.666 4.072 -7.610 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.867 3.174 -10.114 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.474 4.446 -9.028 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.490 3.033 -9.398 1.00 0.00 H new ATOM 742 N GLN A 53 0.636 4.429 -5.259 1.00 0.00 N ATOM 743 CA GLN A 53 0.326 5.721 -4.664 1.00 0.00 C ATOM 744 C GLN A 53 1.457 6.195 -3.753 1.00 0.00 C ATOM 745 O GLN A 53 1.578 7.386 -3.468 1.00 0.00 O ATOM 746 CB GLN A 53 -0.985 5.651 -3.881 1.00 0.00 C ATOM 747 CG GLN A 53 -2.160 5.165 -4.712 1.00 0.00 C ATOM 748 CD GLN A 53 -3.210 6.238 -4.925 1.00 0.00 C ATOM 749 OE1 GLN A 53 -3.183 6.961 -5.921 1.00 0.00 O ATOM 750 NE2 GLN A 53 -4.144 6.346 -3.987 1.00 0.00 N ATOM 0 H GLN A 53 0.151 3.639 -4.833 1.00 0.00 H new ATOM 0 HA GLN A 53 0.215 6.442 -5.474 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -0.854 4.986 -3.027 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -1.215 6.639 -3.483 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.797 4.820 -5.680 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.618 4.307 -4.220 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -4.128 5.726 -3.178 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -4.877 7.049 -4.076 1.00 0.00 H new ATOM 757 N THR A 54 2.294 5.259 -3.317 1.00 0.00 N ATOM 758 CA THR A 54 3.430 5.569 -2.453 1.00 0.00 C ATOM 759 C THR A 54 4.162 6.826 -2.916 1.00 0.00 C ATOM 760 O THR A 54 4.013 7.259 -4.060 1.00 0.00 O ATOM 761 CB THR A 54 4.384 4.388 -2.436 1.00 0.00 C ATOM 762 OG1 THR A 54 4.878 4.115 -3.737 1.00 0.00 O ATOM 763 CG2 THR A 54 3.720 3.142 -1.917 1.00 0.00 C ATOM 0 H THR A 54 2.206 4.270 -3.550 1.00 0.00 H new ATOM 0 HA THR A 54 3.054 5.759 -1.447 1.00 0.00 H new ATOM 0 HB THR A 54 5.204 4.664 -1.773 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.650 3.195 -3.987 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.436 2.320 -1.921 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.369 3.313 -0.899 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.873 2.889 -2.555 1.00 0.00 H new ATOM 768 N GLY A 55 4.953 7.404 -2.021 1.00 0.00 N ATOM 769 CA GLY A 55 5.700 8.602 -2.356 1.00 0.00 C ATOM 770 C GLY A 55 4.802 9.775 -2.710 1.00 0.00 C ATOM 771 O GLY A 55 5.260 10.757 -3.293 1.00 0.00 O ATOM 0 H GLY A 55 5.091 7.065 -1.069 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.334 8.877 -1.513 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.361 8.390 -3.196 1.00 0.00 H new ATOM 775 N MET A 56 3.525 9.676 -2.354 1.00 0.00 N ATOM 776 CA MET A 56 2.570 10.742 -2.637 1.00 0.00 C ATOM 777 C MET A 56 3.070 12.076 -2.095 1.00 0.00 C ATOM 778 O MET A 56 2.991 12.338 -0.894 1.00 0.00 O ATOM 779 CB MET A 56 1.207 10.409 -2.027 1.00 0.00 C ATOM 780 CG MET A 56 0.077 11.284 -2.546 1.00 0.00 C ATOM 781 SD MET A 56 -0.190 11.098 -4.319 1.00 0.00 S ATOM 782 CE MET A 56 -0.060 9.321 -4.496 1.00 0.00 C ATOM 0 H MET A 56 3.128 8.871 -1.870 1.00 0.00 H new ATOM 0 HA MET A 56 2.465 10.825 -3.719 1.00 0.00 H new ATOM 0 HB2 MET A 56 0.971 9.365 -2.234 1.00 0.00 H new ATOM 0 HB3 MET A 56 1.268 10.513 -0.944 1.00 0.00 H new ATOM 0 HG2 MET A 56 -0.842 11.035 -2.016 1.00 0.00 H new ATOM 0 HG3 MET A 56 0.300 12.328 -2.324 1.00 0.00 H new ATOM 0 HE1 MET A 56 -0.599 9.004 -5.389 1.00 0.00 H new ATOM 0 HE2 MET A 56 0.989 9.040 -4.587 1.00 0.00 H new ATOM 0 HE3 MET A 56 -0.491 8.836 -3.620 1.00 0.00 H new ATOM 792 N THR A 57 3.585 12.916 -2.986 1.00 0.00 N ATOM 793 CA THR A 57 4.097 14.224 -2.596 1.00 0.00 C ATOM 794 C THR A 57 2.957 15.157 -2.201 1.00 0.00 C ATOM 795 O THR A 57 2.016 15.363 -2.968 1.00 0.00 O ATOM 796 CB THR A 57 4.903 14.842 -3.740 1.00 0.00 C ATOM 797 OG1 THR A 57 5.928 13.959 -4.164 1.00 0.00 O ATOM 798 CG2 THR A 57 5.551 16.158 -3.373 1.00 0.00 C ATOM 0 H THR A 57 3.659 12.714 -3.983 1.00 0.00 H new ATOM 0 HA THR A 57 4.749 14.089 -1.733 1.00 0.00 H new ATOM 0 HB THR A 57 4.182 15.023 -4.538 1.00 0.00 H new ATOM 0 HG1 THR A 57 6.432 14.370 -4.897 1.00 0.00 H new ATOM 0 HG21 THR A 57 6.107 16.541 -4.229 1.00 0.00 H new ATOM 0 HG22 THR A 57 4.781 16.876 -3.089 1.00 0.00 H new ATOM 0 HG23 THR A 57 6.233 16.007 -2.536 1.00 0.00 H new ATOM 803 N GLN A 58 3.046 15.717 -0.999 1.00 0.00 N ATOM 804 CA GLN A 58 2.021 16.628 -0.503 1.00 0.00 C ATOM 805 C GLN A 58 2.651 17.859 0.139 1.00 0.00 C ATOM 806 O GLN A 58 2.277 18.986 -0.178 1.00 99.99 O ATOM 807 CB GLN A 58 1.123 15.914 0.510 1.00 0.00 C ATOM 808 CG GLN A 58 0.577 14.586 0.009 1.00 0.00 C ATOM 809 CD GLN A 58 -0.763 14.732 -0.685 1.00 0.00 C ATOM 810 OE1 GLN A 58 -0.899 15.487 -1.647 1.00 0.00 O ATOM 811 NE2 GLN A 58 -1.763 14.006 -0.197 1.00 0.00 N ATOM 0 H GLN A 58 3.817 15.556 -0.351 1.00 0.00 H new ATOM 0 HA GLN A 58 1.417 16.952 -1.351 1.00 0.00 H new ATOM 0 HB2 GLN A 58 1.688 15.743 1.426 1.00 0.00 H new ATOM 0 HB3 GLN A 58 0.289 16.567 0.767 1.00 0.00 H new ATOM 0 HG2 GLN A 58 1.293 14.140 -0.681 1.00 0.00 H new ATOM 0 HG3 GLN A 58 0.474 13.899 0.849 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -1.605 13.393 0.603 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -2.689 14.062 -0.622 1.00 0.00 H new TER 818 GLN A 58