USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 335 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 15 HIS : no HD1:sc= -0.072 X(o=0.68,f=0.79) USER MOD Set 1.2: A 19 THR OG1 : rot 81:sc= 0.749 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -160:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.511) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot -119:sc= 0.0171 USER MOD Single : A 53 GLN : amide:sc= -2.56 K(o=-2.6,f=-0.22) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N GLU A 5 2.713 4.361 10.305 1.00 0.00 N ATOM 78 CA GLU A 5 1.225 4.270 10.470 1.00 0.00 C ATOM 79 C GLU A 5 0.564 3.872 9.145 1.00 0.00 C ATOM 80 O GLU A 5 0.140 2.746 8.965 1.00 0.00 O ATOM 81 CB GLU A 5 0.691 5.635 10.909 1.00 0.00 C ATOM 82 CG GLU A 5 1.119 5.910 12.353 1.00 0.00 C ATOM 83 CD GLU A 5 2.644 5.999 12.424 1.00 0.00 C ATOM 84 OE1 GLU A 5 3.214 6.728 11.630 1.00 0.00 O ATOM 85 OE2 GLU A 5 3.217 5.335 13.273 1.00 0.00 O ATOM 0 HA GLU A 5 0.994 3.514 11.220 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.072 6.415 10.251 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.396 5.655 10.831 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.673 6.840 12.705 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.759 5.116 13.008 1.00 0.00 H new ATOM 92 N GLU A 6 0.457 4.790 8.224 1.00 0.00 N ATOM 93 CA GLU A 6 -0.193 4.464 6.920 1.00 0.00 C ATOM 94 C GLU A 6 0.371 3.148 6.370 1.00 0.00 C ATOM 95 O GLU A 6 -0.325 2.385 5.732 1.00 0.00 O ATOM 96 CB GLU A 6 0.045 5.610 5.924 1.00 0.00 C ATOM 97 CG GLU A 6 1.507 5.618 5.446 1.00 0.00 C ATOM 98 CD GLU A 6 1.684 4.630 4.292 1.00 0.00 C ATOM 99 OE1 GLU A 6 0.943 4.732 3.329 1.00 0.00 O ATOM 100 OE2 GLU A 6 2.557 3.790 4.395 1.00 0.00 O ATOM 0 H GLU A 6 0.790 5.750 8.316 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.266 4.345 7.069 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.622 5.500 5.069 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.194 6.564 6.395 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.788 6.621 5.124 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.169 5.351 6.270 1.00 0.00 H new ATOM 107 N LEU A 7 1.619 2.867 6.628 1.00 0.00 N ATOM 108 CA LEU A 7 2.219 1.590 6.137 1.00 0.00 C ATOM 109 C LEU A 7 1.373 0.420 6.652 1.00 0.00 C ATOM 110 O LEU A 7 0.981 -0.457 5.908 1.00 0.00 O ATOM 111 CB LEU A 7 3.648 1.470 6.691 1.00 0.00 C ATOM 112 CG LEU A 7 4.205 0.051 6.496 1.00 0.00 C ATOM 113 CD1 LEU A 7 4.097 -0.357 5.028 1.00 0.00 C ATOM 114 CD2 LEU A 7 5.676 0.031 6.919 1.00 0.00 C ATOM 0 H LEU A 7 2.251 3.466 7.158 1.00 0.00 H new ATOM 0 HA LEU A 7 2.244 1.576 5.047 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.296 2.189 6.190 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.652 1.722 7.751 1.00 0.00 H new ATOM 0 HG LEU A 7 3.631 -0.649 7.103 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.494 -1.364 4.900 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.051 -0.338 4.721 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.668 0.339 4.414 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.080 -0.972 6.784 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.240 0.735 6.307 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.757 0.317 7.968 1.00 0.00 H new ATOM 126 N ALA A 8 1.114 0.399 7.931 1.00 0.00 N ATOM 127 CA ALA A 8 0.320 -0.713 8.526 1.00 0.00 C ATOM 128 C ALA A 8 -1.034 -0.856 7.819 1.00 0.00 C ATOM 129 O ALA A 8 -1.519 -1.951 7.603 1.00 0.00 O ATOM 130 CB ALA A 8 0.082 -0.419 10.008 1.00 0.00 C ATOM 0 H ALA A 8 1.421 1.110 8.594 1.00 0.00 H new ATOM 0 HA ALA A 8 0.876 -1.643 8.406 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.499 -1.228 10.451 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.040 -0.337 10.521 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.465 0.518 10.110 1.00 0.00 H new ATOM 136 N ALA A 9 -1.662 0.236 7.482 1.00 0.00 N ATOM 137 CA ALA A 9 -3.002 0.155 6.821 1.00 0.00 C ATOM 138 C ALA A 9 -2.877 -0.314 5.365 1.00 0.00 C ATOM 139 O ALA A 9 -3.788 -0.907 4.823 1.00 0.00 O ATOM 140 CB ALA A 9 -3.657 1.537 6.850 1.00 0.00 C ATOM 0 H ALA A 9 -1.309 1.181 7.634 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.611 -0.569 7.363 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.634 1.487 6.370 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.777 1.861 7.884 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.027 2.249 6.317 1.00 0.00 H new ATOM 146 N ALA A 10 -1.777 -0.042 4.720 1.00 0.00 N ATOM 147 CA ALA A 10 -1.631 -0.461 3.294 1.00 0.00 C ATOM 148 C ALA A 10 -1.548 -1.991 3.184 1.00 0.00 C ATOM 149 O ALA A 10 -2.264 -2.612 2.414 1.00 0.00 O ATOM 150 CB ALA A 10 -0.358 0.159 2.717 1.00 0.00 C ATOM 0 H ALA A 10 -0.975 0.450 5.114 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.502 -0.119 2.735 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.246 -0.143 1.676 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.424 1.245 2.774 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.505 -0.183 3.289 1.00 0.00 H new ATOM 156 N ARG A 11 -0.684 -2.609 3.940 1.00 0.00 N ATOM 157 CA ARG A 11 -0.570 -4.088 3.857 1.00 0.00 C ATOM 158 C ARG A 11 -1.916 -4.706 4.242 1.00 0.00 C ATOM 159 O ARG A 11 -2.336 -5.704 3.691 1.00 0.00 O ATOM 160 CB ARG A 11 0.547 -4.579 4.794 1.00 0.00 C ATOM 161 CG ARG A 11 0.051 -4.618 6.244 1.00 0.00 C ATOM 162 CD ARG A 11 1.242 -4.599 7.207 1.00 0.00 C ATOM 163 NE ARG A 11 0.748 -4.695 8.609 1.00 0.00 N ATOM 164 CZ ARG A 11 1.574 -5.000 9.572 1.00 0.00 C ATOM 165 NH1 ARG A 11 2.832 -5.223 9.307 1.00 0.00 N ATOM 166 NH2 ARG A 11 1.141 -5.084 10.800 1.00 0.00 N ATOM 0 H ARG A 11 -0.057 -2.157 4.606 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.315 -4.390 2.841 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.876 -5.572 4.489 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.411 -3.919 4.716 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.597 -3.764 6.438 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.546 -5.515 6.409 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.913 -5.430 6.989 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.816 -3.682 7.074 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.236 -4.522 8.816 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.170 -5.159 8.347 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.477 -5.461 10.060 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.157 -4.911 11.007 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.786 -5.322 11.553 1.00 0.00 H new ATOM 180 N ALA A 12 -2.602 -4.106 5.179 1.00 0.00 N ATOM 181 CA ALA A 12 -3.924 -4.644 5.592 1.00 0.00 C ATOM 182 C ALA A 12 -4.833 -4.704 4.364 1.00 0.00 C ATOM 183 O ALA A 12 -5.649 -5.593 4.225 1.00 0.00 O ATOM 184 CB ALA A 12 -4.546 -3.728 6.647 1.00 0.00 C ATOM 0 H ALA A 12 -2.301 -3.267 5.674 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.803 -5.641 6.015 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.515 -4.125 6.948 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.890 -3.676 7.516 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.677 -2.729 6.230 1.00 0.00 H new ATOM 190 N ALA A 13 -4.689 -3.765 3.467 1.00 0.00 N ATOM 191 CA ALA A 13 -5.537 -3.773 2.244 1.00 0.00 C ATOM 192 C ALA A 13 -5.244 -5.049 1.448 1.00 0.00 C ATOM 193 O ALA A 13 -6.140 -5.695 0.944 1.00 0.00 O ATOM 194 CB ALA A 13 -5.230 -2.534 1.394 1.00 0.00 C ATOM 0 H ALA A 13 -4.022 -2.996 3.530 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.591 -3.752 2.520 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.853 -2.543 0.499 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.440 -1.635 1.973 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.179 -2.542 1.105 1.00 0.00 H new ATOM 200 N LEU A 14 -3.994 -5.425 1.340 1.00 0.00 N ATOM 201 CA LEU A 14 -3.660 -6.672 0.582 1.00 0.00 C ATOM 202 C LEU A 14 -4.434 -7.847 1.193 1.00 0.00 C ATOM 203 O LEU A 14 -4.845 -8.759 0.503 1.00 0.00 O ATOM 204 CB LEU A 14 -2.138 -6.934 0.659 1.00 0.00 C ATOM 205 CG LEU A 14 -1.785 -8.364 0.206 1.00 0.00 C ATOM 206 CD1 LEU A 14 -2.235 -8.590 -1.238 1.00 0.00 C ATOM 207 CD2 LEU A 14 -0.267 -8.551 0.288 1.00 0.00 C ATOM 0 H LEU A 14 -3.197 -4.929 1.739 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.941 -6.560 -0.465 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.612 -6.213 0.033 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.793 -6.780 1.681 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.293 -9.078 0.854 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.979 -9.604 -1.544 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.314 -8.451 -1.309 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.733 -7.876 -1.891 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.007 -9.560 -0.031 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.224 -7.827 -0.362 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.063 -8.399 1.315 1.00 0.00 H new ATOM 219 N HIS A 15 -4.625 -7.838 2.486 1.00 0.00 N ATOM 220 CA HIS A 15 -5.355 -8.956 3.147 1.00 0.00 C ATOM 221 C HIS A 15 -6.853 -8.837 2.915 1.00 0.00 C ATOM 222 O HIS A 15 -7.538 -9.822 2.749 1.00 0.00 O ATOM 223 CB HIS A 15 -5.072 -8.926 4.650 1.00 0.00 C ATOM 224 CG HIS A 15 -5.729 -10.106 5.309 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.362 -11.412 5.026 1.00 0.00 N ATOM 226 CD2 HIS A 15 -6.734 -10.193 6.242 1.00 0.00 C ATOM 227 CE1 HIS A 15 -6.133 -12.222 5.775 1.00 0.00 C ATOM 228 NE2 HIS A 15 -6.986 -11.530 6.535 1.00 0.00 N ATOM 0 H HIS A 15 -4.305 -7.101 3.114 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.011 -9.897 2.718 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.997 -8.949 4.829 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.448 -7.999 5.083 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.250 -9.352 6.681 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -6.070 -13.300 5.763 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.674 -11.902 7.190 1.00 0.00 H new ATOM 236 N ASP A 16 -7.382 -7.654 2.936 1.00 0.00 N ATOM 237 CA ASP A 16 -8.845 -7.514 2.757 1.00 0.00 C ATOM 238 C ASP A 16 -9.250 -7.678 1.285 1.00 0.00 C ATOM 239 O ASP A 16 -10.339 -8.130 0.989 1.00 0.00 O ATOM 240 CB ASP A 16 -9.268 -6.137 3.263 1.00 0.00 C ATOM 241 CG ASP A 16 -8.598 -5.862 4.611 1.00 0.00 C ATOM 242 OD1 ASP A 16 -8.643 -6.734 5.461 1.00 0.00 O ATOM 243 OD2 ASP A 16 -8.050 -4.783 4.768 1.00 0.00 O ATOM 0 H ASP A 16 -6.869 -6.782 3.068 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.346 -8.299 3.324 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -8.986 -5.370 2.541 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -10.352 -6.093 3.368 1.00 0.00 H new ATOM 248 N LEU A 17 -8.408 -7.306 0.359 1.00 0.00 N ATOM 249 CA LEU A 17 -8.797 -7.440 -1.085 1.00 0.00 C ATOM 250 C LEU A 17 -8.649 -8.892 -1.561 1.00 0.00 C ATOM 251 O LEU A 17 -9.345 -9.317 -2.462 1.00 0.00 O ATOM 252 CB LEU A 17 -7.924 -6.533 -1.973 1.00 0.00 C ATOM 253 CG LEU A 17 -8.311 -5.058 -1.792 1.00 0.00 C ATOM 254 CD1 LEU A 17 -7.311 -4.189 -2.562 1.00 0.00 C ATOM 255 CD2 LEU A 17 -9.735 -4.800 -2.331 1.00 0.00 C ATOM 0 H LEU A 17 -7.480 -6.920 0.530 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.841 -7.137 -1.170 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.873 -6.672 -1.720 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.041 -6.819 -3.018 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.292 -4.810 -0.731 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.574 -3.138 -2.442 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.307 -4.358 -2.173 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.340 -4.452 -3.619 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.991 -3.749 -2.194 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.773 -5.047 -3.392 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.448 -5.421 -1.788 1.00 0.00 H new ATOM 267 N MET A 18 -7.742 -9.653 -0.992 1.00 0.00 N ATOM 268 CA MET A 18 -7.551 -11.070 -1.451 1.00 0.00 C ATOM 269 C MET A 18 -8.202 -12.047 -0.468 1.00 0.00 C ATOM 270 O MET A 18 -8.162 -13.246 -0.664 1.00 0.00 O ATOM 271 CB MET A 18 -6.047 -11.355 -1.566 1.00 0.00 C ATOM 272 CG MET A 18 -5.804 -12.849 -1.813 1.00 0.00 C ATOM 273 SD MET A 18 -4.186 -13.072 -2.593 1.00 0.00 S ATOM 274 CE MET A 18 -4.727 -12.852 -4.305 1.00 0.00 C ATOM 0 H MET A 18 -7.128 -9.357 -0.233 1.00 0.00 H new ATOM 0 HA MET A 18 -8.027 -11.203 -2.423 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.621 -10.771 -2.382 1.00 0.00 H new ATOM 0 HB3 MET A 18 -5.540 -11.044 -0.652 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.845 -13.396 -0.871 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.588 -13.256 -2.452 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.871 -12.951 -4.973 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.470 -13.610 -4.552 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.167 -11.862 -4.423 1.00 0.00 H new ATOM 284 N THR A 19 -8.808 -11.559 0.580 1.00 0.00 N ATOM 285 CA THR A 19 -9.463 -12.481 1.557 1.00 0.00 C ATOM 286 C THR A 19 -10.939 -12.659 1.182 1.00 0.00 C ATOM 287 O THR A 19 -11.560 -13.644 1.532 1.00 0.00 O ATOM 288 CB THR A 19 -9.352 -11.892 2.969 1.00 0.00 C ATOM 289 OG1 THR A 19 -8.010 -12.009 3.420 1.00 0.00 O ATOM 290 CG2 THR A 19 -10.270 -12.655 3.925 1.00 0.00 C ATOM 0 H THR A 19 -8.879 -10.566 0.803 1.00 0.00 H new ATOM 0 HA THR A 19 -8.967 -13.451 1.533 1.00 0.00 H new ATOM 0 HB THR A 19 -9.648 -10.843 2.945 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.474 -11.280 3.044 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.186 -12.231 4.926 1.00 0.00 H new ATOM 0 HG22 THR A 19 -11.301 -12.573 3.582 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.978 -13.705 3.950 1.00 0.00 H new ATOM 298 N GLY A 20 -11.510 -11.722 0.474 1.00 0.00 N ATOM 299 CA GLY A 20 -12.944 -11.860 0.089 1.00 0.00 C ATOM 300 C GLY A 20 -13.444 -10.561 -0.548 1.00 0.00 C ATOM 301 O GLY A 20 -13.552 -10.452 -1.752 1.00 0.00 O ATOM 0 H GLY A 20 -11.049 -10.873 0.147 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.063 -12.687 -0.611 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.543 -12.098 0.968 1.00 0.00 H new ATOM 305 N LYS A 21 -13.757 -9.576 0.252 1.00 0.00 N ATOM 306 CA LYS A 21 -14.258 -8.290 -0.314 1.00 0.00 C ATOM 307 C LYS A 21 -13.334 -7.840 -1.450 1.00 0.00 C ATOM 308 O LYS A 21 -12.126 -7.937 -1.357 1.00 0.00 O ATOM 309 CB LYS A 21 -14.301 -7.215 0.784 1.00 0.00 C ATOM 310 CG LYS A 21 -14.649 -7.865 2.129 1.00 0.00 C ATOM 311 CD LYS A 21 -15.004 -6.781 3.166 1.00 0.00 C ATOM 312 CE LYS A 21 -16.487 -6.403 3.057 1.00 0.00 C ATOM 313 NZ LYS A 21 -16.839 -5.458 4.154 1.00 0.00 N ATOM 0 H LYS A 21 -13.688 -9.606 1.269 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.266 -8.435 -0.703 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -13.337 -6.711 0.851 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -15.041 -6.455 0.534 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -15.489 -8.549 2.005 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.806 -8.457 2.485 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.788 -7.145 4.170 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.384 -5.899 3.006 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -16.686 -5.944 2.089 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -17.107 -7.297 3.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -17.844 -5.201 4.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -16.663 -5.912 5.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.256 -4.601 4.074 1.00 0.00 H new ATOM 327 N ARG A 22 -13.894 -7.357 -2.526 1.00 0.00 N ATOM 328 CA ARG A 22 -13.059 -6.907 -3.680 1.00 0.00 C ATOM 329 C ARG A 22 -12.765 -5.406 -3.569 1.00 0.00 C ATOM 330 O ARG A 22 -11.926 -4.883 -4.276 1.00 0.00 O ATOM 331 CB ARG A 22 -13.814 -7.178 -4.982 1.00 0.00 C ATOM 332 CG ARG A 22 -14.273 -8.636 -5.013 1.00 0.00 C ATOM 333 CD ARG A 22 -14.822 -8.970 -6.401 1.00 0.00 C ATOM 334 NE ARG A 22 -16.025 -8.133 -6.672 1.00 0.00 N ATOM 335 CZ ARG A 22 -16.486 -8.027 -7.888 1.00 0.00 C ATOM 336 NH1 ARG A 22 -15.896 -8.657 -8.866 1.00 0.00 N ATOM 337 NH2 ARG A 22 -17.538 -7.292 -8.125 1.00 0.00 N ATOM 0 H ARG A 22 -14.900 -7.254 -2.657 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.117 -7.455 -3.673 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.674 -6.513 -5.061 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.171 -6.970 -5.837 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -13.440 -9.296 -4.772 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.040 -8.803 -4.257 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.060 -8.788 -7.159 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.081 -10.027 -6.457 1.00 0.00 H new ATOM 0 HE ARG A 22 -16.488 -7.643 -5.907 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -15.075 -9.232 -8.680 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -16.256 -8.574 -9.817 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -18.000 -6.801 -7.360 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -17.899 -7.209 -9.076 1.00 0.00 H new ATOM 351 N VAL A 23 -13.468 -4.702 -2.712 1.00 0.00 N ATOM 352 CA VAL A 23 -13.252 -3.221 -2.575 1.00 0.00 C ATOM 353 C VAL A 23 -12.571 -2.883 -1.241 1.00 0.00 C ATOM 354 O VAL A 23 -12.739 -3.562 -0.248 1.00 0.00 O ATOM 355 CB VAL A 23 -14.614 -2.523 -2.635 1.00 0.00 C ATOM 356 CG1 VAL A 23 -14.419 -1.006 -2.605 1.00 0.00 C ATOM 357 CG2 VAL A 23 -15.331 -2.918 -3.927 1.00 0.00 C ATOM 0 H VAL A 23 -14.185 -5.089 -2.099 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.606 -2.882 -3.385 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.213 -2.826 -1.776 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -15.390 -0.513 -2.648 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -13.909 -0.723 -1.684 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -13.819 -0.699 -3.461 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -16.301 -2.422 -3.971 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -14.729 -2.616 -4.784 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -15.475 -3.998 -3.948 1.00 0.00 H new ATOM 367 N ALA A 24 -11.820 -1.810 -1.223 1.00 0.00 N ATOM 368 CA ALA A 24 -11.125 -1.366 0.026 1.00 0.00 C ATOM 369 C ALA A 24 -10.966 0.158 -0.041 1.00 0.00 C ATOM 370 O ALA A 24 -10.921 0.728 -1.114 1.00 0.00 O ATOM 371 CB ALA A 24 -9.747 -2.031 0.132 1.00 0.00 C ATOM 0 H ALA A 24 -11.656 -1.213 -2.034 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.707 -1.651 0.902 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.252 -1.699 1.045 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.867 -3.114 0.157 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.141 -1.753 -0.730 1.00 0.00 H new ATOM 377 N THR A 25 -10.910 0.829 1.088 1.00 0.00 N ATOM 378 CA THR A 25 -10.787 2.329 1.083 1.00 0.00 C ATOM 379 C THR A 25 -9.532 2.776 1.844 1.00 0.00 C ATOM 380 O THR A 25 -9.108 2.147 2.792 1.00 0.00 O ATOM 381 CB THR A 25 -12.020 2.923 1.768 1.00 0.00 C ATOM 382 OG1 THR A 25 -12.260 2.234 2.986 1.00 0.00 O ATOM 383 CG2 THR A 25 -13.235 2.779 0.850 1.00 0.00 C ATOM 0 H THR A 25 -10.944 0.404 2.015 1.00 0.00 H new ATOM 0 HA THR A 25 -10.711 2.674 0.052 1.00 0.00 H new ATOM 0 HB THR A 25 -11.848 3.979 1.975 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.048 2.614 3.427 1.00 0.00 H new ATOM 0 HG21 THR A 25 -14.113 3.202 1.339 1.00 0.00 H new ATOM 0 HG22 THR A 25 -13.050 3.308 -0.085 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.410 1.724 0.641 1.00 0.00 H new ATOM 391 N VAL A 26 -8.952 3.883 1.438 1.00 0.00 N ATOM 392 CA VAL A 26 -7.735 4.412 2.133 1.00 0.00 C ATOM 393 C VAL A 26 -7.764 5.942 2.092 1.00 0.00 C ATOM 394 O VAL A 26 -8.033 6.539 1.069 1.00 0.00 O ATOM 395 CB VAL A 26 -6.468 3.915 1.427 1.00 0.00 C ATOM 396 CG1 VAL A 26 -5.248 4.192 2.306 1.00 0.00 C ATOM 397 CG2 VAL A 26 -6.584 2.416 1.179 1.00 0.00 C ATOM 0 H VAL A 26 -9.273 4.445 0.650 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.730 4.062 3.165 1.00 0.00 H new ATOM 0 HB VAL A 26 -6.354 4.436 0.476 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.349 3.838 1.802 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.165 5.264 2.486 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.359 3.672 3.257 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.685 2.060 0.677 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -6.698 1.897 2.131 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -7.453 2.217 0.551 1.00 0.00 H new ATOM 529 N GLU A 34 -10.231 4.567 -3.972 1.00 0.00 N ATOM 530 CA GLU A 34 -10.712 3.145 -3.952 1.00 0.00 C ATOM 531 C GLU A 34 -9.798 2.253 -4.805 1.00 0.00 C ATOM 532 O GLU A 34 -9.152 2.701 -5.733 1.00 0.00 O ATOM 533 CB GLU A 34 -12.131 3.092 -4.522 1.00 0.00 C ATOM 534 CG GLU A 34 -12.967 4.224 -3.916 1.00 0.00 C ATOM 535 CD GLU A 34 -14.430 4.053 -4.324 1.00 0.00 C ATOM 536 OE1 GLU A 34 -14.874 2.919 -4.408 1.00 0.00 O ATOM 537 OE2 GLU A 34 -15.085 5.058 -4.546 1.00 0.00 O ATOM 0 HA GLU A 34 -10.699 2.783 -2.924 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.102 3.188 -5.607 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.588 2.128 -4.299 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -12.878 4.215 -2.830 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -12.594 5.189 -4.258 1.00 0.00 H new ATOM 544 N PHE A 35 -9.758 0.986 -4.488 1.00 0.00 N ATOM 545 CA PHE A 35 -8.915 0.013 -5.250 1.00 0.00 C ATOM 546 C PHE A 35 -9.716 -1.279 -5.429 1.00 0.00 C ATOM 547 O PHE A 35 -10.350 -1.751 -4.507 1.00 0.00 O ATOM 548 CB PHE A 35 -7.652 -0.299 -4.447 1.00 0.00 C ATOM 549 CG PHE A 35 -6.648 0.828 -4.569 1.00 0.00 C ATOM 550 CD1 PHE A 35 -6.081 1.128 -5.812 1.00 0.00 C ATOM 551 CD2 PHE A 35 -6.267 1.557 -3.435 1.00 0.00 C ATOM 552 CE1 PHE A 35 -5.133 2.152 -5.925 1.00 0.00 C ATOM 553 CE2 PHE A 35 -5.320 2.583 -3.546 1.00 0.00 C ATOM 554 CZ PHE A 35 -4.752 2.879 -4.791 1.00 0.00 C ATOM 0 H PHE A 35 -10.284 0.575 -3.717 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.640 0.432 -6.218 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.910 -0.451 -3.399 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.208 -1.228 -4.804 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.375 0.568 -6.687 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.704 1.328 -2.474 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.696 2.381 -6.886 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.028 3.146 -2.672 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.020 3.668 -4.876 1.00 0.00 H new ATOM 564 N THR A 36 -9.685 -1.857 -6.604 1.00 0.00 N ATOM 565 CA THR A 36 -10.435 -3.130 -6.853 1.00 0.00 C ATOM 566 C THR A 36 -9.442 -4.230 -7.223 1.00 0.00 C ATOM 567 O THR A 36 -8.370 -3.968 -7.729 1.00 0.00 O ATOM 568 CB THR A 36 -11.423 -2.920 -8.005 1.00 0.00 C ATOM 569 OG1 THR A 36 -10.796 -2.166 -9.033 1.00 0.00 O ATOM 570 CG2 THR A 36 -12.654 -2.167 -7.495 1.00 0.00 C ATOM 0 H THR A 36 -9.169 -1.500 -7.408 1.00 0.00 H new ATOM 0 HA THR A 36 -10.983 -3.419 -5.956 1.00 0.00 H new ATOM 0 HB THR A 36 -11.731 -3.888 -8.400 1.00 0.00 H new ATOM 0 HG1 THR A 36 -11.426 -2.032 -9.771 1.00 0.00 H new ATOM 0 HG21 THR A 36 -13.356 -2.019 -8.316 1.00 0.00 H new ATOM 0 HG22 THR A 36 -13.135 -2.747 -6.707 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.350 -1.198 -7.098 1.00 0.00 H new ATOM 578 N ALA A 37 -9.787 -5.460 -6.965 1.00 0.00 N ATOM 579 CA ALA A 37 -8.858 -6.579 -7.294 1.00 0.00 C ATOM 580 C ALA A 37 -8.267 -6.401 -8.701 1.00 0.00 C ATOM 581 O ALA A 37 -7.264 -7.001 -9.033 1.00 0.00 O ATOM 582 CB ALA A 37 -9.621 -7.903 -7.236 1.00 0.00 C ATOM 0 H ALA A 37 -10.671 -5.740 -6.541 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.044 -6.580 -6.569 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.945 -8.723 -7.476 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -10.025 -8.047 -6.234 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.438 -7.884 -7.957 1.00 0.00 H new ATOM 588 N THR A 38 -8.877 -5.603 -9.538 1.00 0.00 N ATOM 589 CA THR A 38 -8.339 -5.425 -10.914 1.00 0.00 C ATOM 590 C THR A 38 -7.015 -4.654 -10.876 1.00 0.00 C ATOM 591 O THR A 38 -6.214 -4.758 -11.784 1.00 0.00 O ATOM 592 CB THR A 38 -9.355 -4.649 -11.757 1.00 0.00 C ATOM 593 OG1 THR A 38 -10.658 -5.158 -11.510 1.00 0.00 O ATOM 594 CG2 THR A 38 -9.018 -4.805 -13.240 1.00 0.00 C ATOM 0 H THR A 38 -9.721 -5.070 -9.327 1.00 0.00 H new ATOM 0 HA THR A 38 -8.161 -6.406 -11.354 1.00 0.00 H new ATOM 0 HB THR A 38 -9.319 -3.593 -11.489 1.00 0.00 H new ATOM 0 HG1 THR A 38 -11.310 -4.662 -12.047 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.742 -4.252 -13.838 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.018 -4.415 -13.429 1.00 0.00 H new ATOM 0 HG23 THR A 38 -9.053 -5.860 -13.512 1.00 0.00 H new ATOM 602 N SER A 39 -6.774 -3.879 -9.840 1.00 0.00 N ATOM 603 CA SER A 39 -5.494 -3.098 -9.758 1.00 0.00 C ATOM 604 C SER A 39 -4.609 -3.659 -8.638 1.00 0.00 C ATOM 605 O SER A 39 -3.685 -3.015 -8.183 1.00 0.00 O ATOM 606 CB SER A 39 -5.818 -1.632 -9.474 1.00 0.00 C ATOM 607 OG SER A 39 -6.483 -1.530 -8.222 1.00 0.00 O ATOM 0 H SER A 39 -7.407 -3.754 -9.050 1.00 0.00 H new ATOM 0 HA SER A 39 -4.959 -3.179 -10.704 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.902 -1.041 -9.461 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.447 -1.227 -10.267 1.00 0.00 H new ATOM 0 HG SER A 39 -6.966 -0.678 -8.176 1.00 0.00 H new ATOM 613 N VAL A 40 -4.887 -4.853 -8.191 1.00 0.00 N ATOM 614 CA VAL A 40 -4.066 -5.463 -7.101 1.00 0.00 C ATOM 615 C VAL A 40 -2.576 -5.414 -7.479 1.00 0.00 C ATOM 616 O VAL A 40 -1.707 -5.640 -6.654 1.00 0.00 O ATOM 617 CB VAL A 40 -4.529 -6.922 -6.880 1.00 0.00 C ATOM 618 CG1 VAL A 40 -4.224 -7.779 -8.114 1.00 0.00 C ATOM 619 CG2 VAL A 40 -3.819 -7.533 -5.666 1.00 0.00 C ATOM 0 H VAL A 40 -5.650 -5.436 -8.534 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.200 -4.903 -6.175 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.605 -6.906 -6.705 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -4.557 -8.802 -7.938 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.747 -7.371 -8.979 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -3.151 -7.775 -8.304 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -4.157 -8.560 -5.526 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.742 -7.525 -5.832 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.053 -6.949 -4.776 1.00 0.00 H new ATOM 629 N SER A 41 -2.267 -5.113 -8.717 1.00 0.00 N ATOM 630 CA SER A 41 -0.835 -5.060 -9.138 1.00 0.00 C ATOM 631 C SER A 41 -0.229 -3.688 -8.828 1.00 0.00 C ATOM 632 O SER A 41 0.806 -3.588 -8.195 1.00 0.00 O ATOM 633 CB SER A 41 -0.744 -5.320 -10.643 1.00 0.00 C ATOM 634 OG SER A 41 0.610 -5.203 -11.058 1.00 0.00 O ATOM 0 H SER A 41 -2.943 -4.903 -9.451 1.00 0.00 H new ATOM 0 HA SER A 41 -0.280 -5.820 -8.588 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.123 -6.315 -10.875 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.366 -4.607 -11.185 1.00 0.00 H new ATOM 0 HG SER A 41 0.672 -5.370 -12.022 1.00 0.00 H new ATOM 640 N ASP A 42 -0.848 -2.628 -9.273 1.00 0.00 N ATOM 641 CA ASP A 42 -0.271 -1.280 -8.999 1.00 0.00 C ATOM 642 C ASP A 42 -0.214 -1.059 -7.483 1.00 0.00 C ATOM 643 O ASP A 42 0.582 -0.279 -6.997 1.00 0.00 O ATOM 644 CB ASP A 42 -1.107 -0.169 -9.689 1.00 0.00 C ATOM 645 CG ASP A 42 -2.067 -0.788 -10.711 1.00 0.00 C ATOM 646 OD1 ASP A 42 -1.676 -1.743 -11.361 1.00 0.00 O ATOM 647 OD2 ASP A 42 -3.175 -0.292 -10.828 1.00 0.00 O ATOM 0 H ASP A 42 -1.717 -2.635 -9.807 1.00 0.00 H new ATOM 0 HA ASP A 42 0.738 -1.230 -9.409 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.670 0.390 -8.942 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.444 0.540 -10.185 1.00 0.00 H new ATOM 652 N LEU A 43 -1.032 -1.743 -6.722 1.00 0.00 N ATOM 653 CA LEU A 43 -0.974 -1.551 -5.250 1.00 0.00 C ATOM 654 C LEU A 43 0.284 -2.251 -4.724 1.00 0.00 C ATOM 655 O LEU A 43 0.999 -1.721 -3.897 1.00 0.00 O ATOM 656 CB LEU A 43 -2.224 -2.145 -4.587 1.00 0.00 C ATOM 657 CG LEU A 43 -2.211 -1.870 -3.062 1.00 0.00 C ATOM 658 CD1 LEU A 43 -2.841 -0.504 -2.763 1.00 0.00 C ATOM 659 CD2 LEU A 43 -3.006 -2.962 -2.333 1.00 0.00 C ATOM 0 H LEU A 43 -1.725 -2.414 -7.054 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.938 -0.487 -5.014 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.120 -1.713 -5.033 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.264 -3.219 -4.769 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.178 -1.872 -2.716 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.825 -0.324 -1.688 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.274 0.277 -3.270 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.872 -0.493 -3.118 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.995 -2.766 -1.261 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.035 -2.963 -2.691 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.553 -3.934 -2.529 1.00 0.00 H new ATOM 671 N LYS A 44 0.563 -3.438 -5.197 1.00 0.00 N ATOM 672 CA LYS A 44 1.781 -4.155 -4.716 1.00 0.00 C ATOM 673 C LYS A 44 3.000 -3.232 -4.853 1.00 0.00 C ATOM 674 O LYS A 44 3.906 -3.263 -4.043 1.00 0.00 O ATOM 675 CB LYS A 44 1.995 -5.431 -5.558 1.00 0.00 C ATOM 676 CG LYS A 44 1.276 -6.621 -4.909 1.00 0.00 C ATOM 677 CD LYS A 44 1.305 -7.819 -5.863 1.00 0.00 C ATOM 678 CE LYS A 44 0.976 -9.099 -5.093 1.00 0.00 C ATOM 679 NZ LYS A 44 -0.144 -8.837 -4.146 1.00 0.00 N ATOM 0 H LYS A 44 0.006 -3.938 -5.889 1.00 0.00 H new ATOM 0 HA LYS A 44 1.653 -4.434 -3.670 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.618 -5.276 -6.569 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.061 -5.644 -5.645 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.759 -6.881 -3.967 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.245 -6.353 -4.676 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.585 -7.672 -6.668 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.288 -7.904 -6.326 1.00 0.00 H new ATOM 0 HE2 LYS A 44 0.701 -9.893 -5.787 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.854 -9.443 -4.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -0.568 -9.740 -3.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 0.218 -8.336 -3.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -0.865 -8.252 -4.614 1.00 0.00 H new ATOM 693 N LYS A 45 3.035 -2.416 -5.872 1.00 0.00 N ATOM 694 CA LYS A 45 4.205 -1.504 -6.054 1.00 0.00 C ATOM 695 C LYS A 45 4.132 -0.347 -5.050 1.00 0.00 C ATOM 696 O LYS A 45 5.138 0.182 -4.624 1.00 0.00 O ATOM 697 CB LYS A 45 4.192 -0.942 -7.478 1.00 0.00 C ATOM 698 CG LYS A 45 4.436 -2.075 -8.477 1.00 0.00 C ATOM 699 CD LYS A 45 4.567 -1.494 -9.886 1.00 0.00 C ATOM 700 CE LYS A 45 4.869 -2.621 -10.877 1.00 0.00 C ATOM 701 NZ LYS A 45 5.064 -2.046 -12.237 1.00 0.00 N ATOM 0 H LYS A 45 2.309 -2.340 -6.584 1.00 0.00 H new ATOM 0 HA LYS A 45 5.125 -2.064 -5.886 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.235 -0.463 -7.682 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.961 -0.177 -7.585 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.342 -2.620 -8.211 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.613 -2.789 -8.442 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.645 -0.985 -10.168 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.363 -0.750 -9.911 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.763 -3.162 -10.568 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.049 -3.339 -10.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.269 -2.811 -12.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.199 -1.548 -12.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.860 -1.377 -12.220 1.00 0.00 H new ATOM 715 N TYR A 46 2.948 0.053 -4.680 1.00 0.00 N ATOM 716 CA TYR A 46 2.797 1.181 -3.711 1.00 0.00 C ATOM 717 C TYR A 46 3.341 0.759 -2.340 1.00 0.00 C ATOM 718 O TYR A 46 3.816 1.575 -1.572 1.00 0.00 O ATOM 719 CB TYR A 46 1.307 1.527 -3.615 1.00 0.00 C ATOM 720 CG TYR A 46 1.035 2.612 -2.586 1.00 0.00 C ATOM 721 CD1 TYR A 46 1.704 3.844 -2.650 1.00 0.00 C ATOM 722 CD2 TYR A 46 0.084 2.389 -1.573 1.00 0.00 C ATOM 723 CE1 TYR A 46 1.425 4.842 -1.707 1.00 0.00 C ATOM 724 CE2 TYR A 46 -0.191 3.390 -0.632 1.00 0.00 C ATOM 725 CZ TYR A 46 0.479 4.615 -0.701 1.00 0.00 C ATOM 726 OH TYR A 46 0.208 5.602 0.226 1.00 0.00 O ATOM 0 H TYR A 46 2.072 -0.353 -5.007 1.00 0.00 H new ATOM 0 HA TYR A 46 3.358 2.054 -4.045 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.948 1.856 -4.590 1.00 0.00 H new ATOM 0 HB3 TYR A 46 0.744 0.631 -3.354 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.434 4.023 -3.426 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -0.435 1.444 -1.521 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.941 5.789 -1.757 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -0.920 3.215 0.146 1.00 0.00 H new ATOM 0 HH TYR A 46 0.431 5.278 1.124 1.00 0.00 H new ATOM 736 N ILE A 47 3.289 -0.511 -2.031 1.00 0.00 N ATOM 737 CA ILE A 47 3.815 -0.979 -0.713 1.00 0.00 C ATOM 738 C ILE A 47 5.340 -1.094 -0.793 1.00 0.00 C ATOM 739 O ILE A 47 6.046 -0.830 0.161 1.00 0.00 O ATOM 740 CB ILE A 47 3.207 -2.343 -0.362 1.00 0.00 C ATOM 741 CG1 ILE A 47 1.703 -2.185 -0.108 1.00 0.00 C ATOM 742 CG2 ILE A 47 3.871 -2.890 0.907 1.00 0.00 C ATOM 743 CD1 ILE A 47 1.050 -3.566 -0.031 1.00 0.00 C ATOM 0 H ILE A 47 2.907 -1.242 -2.631 1.00 0.00 H new ATOM 0 HA ILE A 47 3.543 -0.263 0.063 1.00 0.00 H new ATOM 0 HB ILE A 47 3.371 -3.032 -1.191 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.536 -1.640 0.821 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.248 -1.600 -0.907 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.438 -3.859 1.155 1.00 0.00 H new ATOM 0 HG22 ILE A 47 4.942 -3.004 0.737 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.706 -2.197 1.732 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.019 -3.453 0.150 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.205 -4.095 -0.971 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.498 -4.135 0.784 1.00 0.00 H new ATOM 755 N ALA A 48 5.852 -1.483 -1.929 1.00 0.00 N ATOM 756 CA ALA A 48 7.328 -1.615 -2.079 1.00 0.00 C ATOM 757 C ALA A 48 7.971 -0.226 -2.161 1.00 0.00 C ATOM 758 O ALA A 48 8.988 0.037 -1.547 1.00 0.00 O ATOM 759 CB ALA A 48 7.638 -2.392 -3.360 1.00 0.00 C ATOM 0 H ALA A 48 5.310 -1.715 -2.761 1.00 0.00 H new ATOM 0 HA ALA A 48 7.731 -2.146 -1.217 1.00 0.00 H new ATOM 0 HB1 ALA A 48 8.718 -2.491 -3.473 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.187 -3.383 -3.303 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.231 -1.857 -4.218 1.00 0.00 H new ATOM 765 N GLU A 49 7.396 0.661 -2.926 1.00 0.00 N ATOM 766 CA GLU A 49 7.984 2.023 -3.061 1.00 0.00 C ATOM 767 C GLU A 49 8.001 2.736 -1.704 1.00 0.00 C ATOM 768 O GLU A 49 8.905 3.493 -1.413 1.00 0.00 O ATOM 769 CB GLU A 49 7.167 2.843 -4.062 1.00 0.00 C ATOM 770 CG GLU A 49 7.314 2.236 -5.459 1.00 0.00 C ATOM 771 CD GLU A 49 8.723 2.510 -5.989 1.00 0.00 C ATOM 772 OE1 GLU A 49 9.012 3.659 -6.280 1.00 0.00 O ATOM 773 OE2 GLU A 49 9.489 1.567 -6.093 1.00 0.00 O ATOM 0 H GLU A 49 6.544 0.501 -3.464 1.00 0.00 H new ATOM 0 HA GLU A 49 9.009 1.926 -3.420 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.118 2.855 -3.768 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.509 3.878 -4.066 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.130 1.162 -5.422 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.571 2.663 -6.133 1.00 0.00 H new ATOM 780 N LEU A 50 7.022 2.510 -0.866 1.00 0.00 N ATOM 781 CA LEU A 50 7.037 3.209 0.461 1.00 0.00 C ATOM 782 C LEU A 50 8.153 2.623 1.332 1.00 0.00 C ATOM 783 O LEU A 50 8.760 3.325 2.118 1.00 0.00 O ATOM 784 CB LEU A 50 5.686 3.079 1.200 1.00 0.00 C ATOM 785 CG LEU A 50 4.631 4.026 0.587 1.00 0.00 C ATOM 786 CD1 LEU A 50 3.260 3.785 1.266 1.00 0.00 C ATOM 787 CD2 LEU A 50 5.061 5.504 0.774 1.00 0.00 C ATOM 0 H LEU A 50 6.230 1.889 -1.033 1.00 0.00 H new ATOM 0 HA LEU A 50 7.214 4.269 0.277 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.333 2.049 1.143 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.820 3.312 2.256 1.00 0.00 H new ATOM 0 HG LEU A 50 4.547 3.820 -0.480 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.517 4.454 0.832 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.953 2.751 1.109 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.344 3.980 2.335 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.308 6.160 0.337 1.00 0.00 H new ATOM 0 HD22 LEU A 50 5.160 5.722 1.837 1.00 0.00 H new ATOM 0 HD23 LEU A 50 6.018 5.670 0.279 1.00 0.00 H new ATOM 799 N GLU A 51 8.445 1.355 1.205 1.00 0.00 N ATOM 800 CA GLU A 51 9.536 0.778 2.041 1.00 0.00 C ATOM 801 C GLU A 51 10.857 1.465 1.671 1.00 0.00 C ATOM 802 O GLU A 51 11.741 1.608 2.492 1.00 0.00 O ATOM 803 CB GLU A 51 9.646 -0.742 1.810 1.00 0.00 C ATOM 804 CG GLU A 51 8.585 -1.473 2.635 1.00 0.00 C ATOM 805 CD GLU A 51 8.930 -1.376 4.124 1.00 0.00 C ATOM 806 OE1 GLU A 51 9.873 -2.029 4.537 1.00 0.00 O ATOM 807 OE2 GLU A 51 8.244 -0.648 4.823 1.00 0.00 O ATOM 0 H GLU A 51 7.984 0.704 0.570 1.00 0.00 H new ATOM 0 HA GLU A 51 9.314 0.946 3.095 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.515 -0.968 0.752 1.00 0.00 H new ATOM 0 HB3 GLU A 51 10.640 -1.090 2.090 1.00 0.00 H new ATOM 0 HG2 GLU A 51 7.603 -1.037 2.450 1.00 0.00 H new ATOM 0 HG3 GLU A 51 8.532 -2.519 2.332 1.00 0.00 H new ATOM 814 N VAL A 52 10.997 1.901 0.443 1.00 0.00 N ATOM 815 CA VAL A 52 12.258 2.585 0.031 1.00 0.00 C ATOM 816 C VAL A 52 12.202 4.063 0.434 1.00 0.00 C ATOM 817 O VAL A 52 13.215 4.725 0.531 1.00 0.00 O ATOM 818 CB VAL A 52 12.429 2.480 -1.489 1.00 0.00 C ATOM 819 CG1 VAL A 52 13.638 3.311 -1.929 1.00 0.00 C ATOM 820 CG2 VAL A 52 12.653 1.017 -1.884 1.00 0.00 C ATOM 0 H VAL A 52 10.293 1.812 -0.289 1.00 0.00 H new ATOM 0 HA VAL A 52 13.102 2.106 0.527 1.00 0.00 H new ATOM 0 HB VAL A 52 11.529 2.856 -1.976 1.00 0.00 H new ATOM 0 HG11 VAL A 52 13.758 3.235 -3.010 1.00 0.00 H new ATOM 0 HG12 VAL A 52 13.482 4.354 -1.654 1.00 0.00 H new ATOM 0 HG13 VAL A 52 14.536 2.936 -1.437 1.00 0.00 H new ATOM 0 HG21 VAL A 52 12.774 0.946 -2.965 1.00 0.00 H new ATOM 0 HG22 VAL A 52 13.551 0.641 -1.393 1.00 0.00 H new ATOM 0 HG23 VAL A 52 11.794 0.421 -1.575 1.00 0.00 H new ATOM 830 N GLN A 53 11.024 4.593 0.658 1.00 0.00 N ATOM 831 CA GLN A 53 10.907 6.034 1.041 1.00 0.00 C ATOM 832 C GLN A 53 10.900 6.161 2.565 1.00 0.00 C ATOM 833 O GLN A 53 10.961 7.250 3.102 1.00 0.00 O ATOM 834 CB GLN A 53 9.608 6.614 0.471 1.00 0.00 C ATOM 835 CG GLN A 53 9.710 6.693 -1.053 1.00 0.00 C ATOM 836 CD GLN A 53 8.427 7.304 -1.620 1.00 0.00 C ATOM 837 OE1 GLN A 53 8.409 7.780 -2.737 1.00 0.00 O ATOM 838 NE2 GLN A 53 7.344 7.310 -0.891 1.00 0.00 N ATOM 0 H GLN A 53 10.139 4.090 0.592 1.00 0.00 H new ATOM 0 HA GLN A 53 11.756 6.585 0.637 1.00 0.00 H new ATOM 0 HB2 GLN A 53 8.762 5.989 0.758 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.427 7.606 0.886 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.571 7.297 -1.340 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.866 5.698 -1.470 1.00 0.00 H new ATOM 0 HE21 GLN A 53 7.359 6.910 0.047 1.00 0.00 H new ATOM 0 HE22 GLN A 53 6.483 7.714 -1.260 1.00 0.00 H new ATOM 847 N THR A 54 10.816 5.055 3.262 1.00 0.00 N ATOM 848 CA THR A 54 10.793 5.084 4.758 1.00 0.00 C ATOM 849 C THR A 54 12.011 4.311 5.288 1.00 0.00 C ATOM 850 O THR A 54 12.378 4.425 6.440 1.00 0.00 O ATOM 851 CB THR A 54 9.453 4.463 5.230 1.00 0.00 C ATOM 852 OG1 THR A 54 8.657 5.481 5.818 1.00 0.00 O ATOM 853 CG2 THR A 54 9.658 3.337 6.257 1.00 0.00 C ATOM 0 H THR A 54 10.762 4.122 2.853 1.00 0.00 H new ATOM 0 HA THR A 54 10.855 6.101 5.144 1.00 0.00 H new ATOM 0 HB THR A 54 8.963 4.031 4.358 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.806 5.098 6.118 1.00 0.00 H new ATOM 0 HG21 THR A 54 8.689 2.936 6.555 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.258 2.543 5.812 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.172 3.733 7.133 1.00 0.00 H new