USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 467 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 25 GLN : amide:sc= -0.418 K(o=-0.42,f=-1.2) USER MOD Single : A 27 GLN : amide:sc= -0.384 X(o=-0.38,f=-0.63) USER MOD Single : A 31 GLN : amide:sc= -2.22! K(o=-2.2!,f=-1.5) USER MOD Single : A 38 THR OG1 : rot 34:sc= 0.0678 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= -0.531 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -174:sc= -0.286 (180deg=-0.432) USER MOD Single : A 54 SER OG : rot 76:sc= 0.82 USER MOD Single : A 55 HIS : no HD1:sc= -0.179 X(o=-0.18,f=-0.18) USER MOD Single : A 56 TYR OH : rot 30:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 87 MET CE :methyl -126:sc= -0.219 (180deg=-1.6) USER MOD Single : A 89 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 72 N GLN A 25 -3.567 4.003 12.706 1.00 0.00 N ATOM 73 CA GLN A 25 -3.148 3.309 11.482 1.00 0.00 C ATOM 74 C GLN A 25 -4.375 2.629 10.848 1.00 0.00 C ATOM 75 O GLN A 25 -5.311 2.211 11.549 1.00 0.00 O ATOM 76 CB GLN A 25 -2.042 2.264 11.771 1.00 0.00 C ATOM 77 CG GLN A 25 -2.397 1.270 12.891 1.00 0.00 C ATOM 78 CD GLN A 25 -1.408 0.114 13.005 1.00 0.00 C ATOM 79 OE1 GLN A 25 -1.605 -0.943 12.409 1.00 0.00 O ATOM 80 NE2 GLN A 25 -0.315 0.318 13.731 1.00 0.00 N ATOM 0 HA GLN A 25 -2.729 4.040 10.791 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.835 1.707 10.857 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.124 2.787 12.041 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.435 1.802 13.842 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.394 0.870 12.710 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.182 1.207 14.213 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.391 -0.414 13.806 1.00 0.00 H new ATOM 89 N LEU A 26 -4.355 2.565 9.517 1.00 0.00 N ATOM 90 CA LEU A 26 -5.448 2.068 8.683 1.00 0.00 C ATOM 91 C LEU A 26 -4.960 0.825 7.918 1.00 0.00 C ATOM 92 O LEU A 26 -3.764 0.701 7.634 1.00 0.00 O ATOM 93 CB LEU A 26 -5.897 3.174 7.668 1.00 0.00 C ATOM 94 CG LEU A 26 -6.286 4.585 8.258 1.00 0.00 C ATOM 95 CD1 LEU A 26 -5.049 5.425 8.661 1.00 0.00 C ATOM 96 CD2 LEU A 26 -7.157 5.383 7.277 1.00 0.00 C ATOM 0 H LEU A 26 -3.549 2.869 8.971 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.300 1.807 9.312 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.090 3.320 6.950 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -6.754 2.793 7.112 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.860 4.383 9.162 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.376 6.385 9.060 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.479 4.891 9.421 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.421 5.591 7.786 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.407 6.349 7.715 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.610 5.537 6.347 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.074 4.830 7.072 1.00 0.00 H new ATOM 108 N GLN A 27 -5.887 -0.084 7.583 1.00 0.00 N ATOM 109 CA GLN A 27 -5.583 -1.280 6.777 1.00 0.00 C ATOM 110 C GLN A 27 -5.996 -0.996 5.326 1.00 0.00 C ATOM 111 O GLN A 27 -7.193 -0.988 5.005 1.00 0.00 O ATOM 112 CB GLN A 27 -6.331 -2.543 7.313 1.00 0.00 C ATOM 113 CG GLN A 27 -6.057 -2.938 8.786 1.00 0.00 C ATOM 114 CD GLN A 27 -6.722 -2.018 9.812 1.00 0.00 C ATOM 115 OE1 GLN A 27 -6.123 -1.066 10.315 1.00 0.00 O ATOM 116 NE2 GLN A 27 -7.980 -2.284 10.115 1.00 0.00 N ATOM 0 H GLN A 27 -6.866 -0.013 7.861 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.515 -1.491 6.839 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.402 -2.379 7.198 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.068 -3.390 6.679 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.405 -3.958 8.949 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.981 -2.938 8.957 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.451 -3.079 9.683 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.480 -1.694 10.781 1.00 0.00 H new ATOM 125 N LEU A 28 -5.013 -0.731 4.460 1.00 0.00 N ATOM 126 CA LEU A 28 -5.264 -0.431 3.038 1.00 0.00 C ATOM 127 C LEU A 28 -4.983 -1.699 2.217 1.00 0.00 C ATOM 128 O LEU A 28 -3.905 -2.300 2.349 1.00 0.00 O ATOM 129 CB LEU A 28 -4.369 0.744 2.533 1.00 0.00 C ATOM 130 CG LEU A 28 -4.499 2.137 3.258 1.00 0.00 C ATOM 131 CD1 LEU A 28 -5.963 2.599 3.391 1.00 0.00 C ATOM 132 CD2 LEU A 28 -3.794 2.151 4.621 1.00 0.00 C ATOM 0 H LEU A 28 -4.026 -0.717 4.718 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.302 -0.122 2.919 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.329 0.426 2.604 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.584 0.897 1.475 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.989 2.855 2.616 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.996 3.564 3.897 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.406 2.695 2.400 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.525 1.866 3.970 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.912 3.132 5.081 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.235 1.392 5.267 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.734 1.939 4.484 1.00 0.00 H new ATOM 144 N ARG A 29 -5.955 -2.103 1.378 1.00 0.00 N ATOM 145 CA ARG A 29 -5.855 -3.321 0.556 1.00 0.00 C ATOM 146 C ARG A 29 -5.277 -2.983 -0.828 1.00 0.00 C ATOM 147 O ARG A 29 -5.961 -2.425 -1.685 1.00 0.00 O ATOM 148 CB ARG A 29 -7.233 -4.031 0.464 1.00 0.00 C ATOM 149 CG ARG A 29 -7.647 -4.734 1.779 1.00 0.00 C ATOM 150 CD ARG A 29 -8.975 -5.498 1.669 1.00 0.00 C ATOM 151 NE ARG A 29 -9.144 -6.457 2.778 1.00 0.00 N ATOM 152 CZ ARG A 29 -10.206 -7.256 2.968 1.00 0.00 C ATOM 153 NH1 ARG A 29 -11.284 -7.167 2.190 1.00 0.00 N ATOM 154 NH2 ARG A 29 -10.174 -8.147 3.944 1.00 0.00 N ATOM 0 H ARG A 29 -6.830 -1.594 1.252 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.168 -4.020 1.032 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.994 -3.298 0.196 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.202 -4.767 -0.339 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.860 -5.428 2.075 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.729 -3.989 2.571 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.804 -4.790 1.670 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.012 -6.030 0.718 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.388 -6.518 3.460 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -11.312 -6.483 1.434 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.081 -7.783 2.350 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -9.350 -8.221 4.541 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -10.973 -8.761 4.100 1.00 0.00 H new ATOM 168 N VAL A 30 -4.006 -3.352 -1.004 1.00 0.00 N ATOM 169 CA VAL A 30 -3.192 -3.008 -2.174 1.00 0.00 C ATOM 170 C VAL A 30 -3.167 -4.208 -3.144 1.00 0.00 C ATOM 171 O VAL A 30 -2.667 -5.279 -2.791 1.00 0.00 O ATOM 172 CB VAL A 30 -1.722 -2.634 -1.740 1.00 0.00 C ATOM 173 CG1 VAL A 30 -1.015 -1.823 -2.834 1.00 0.00 C ATOM 174 CG2 VAL A 30 -1.694 -1.892 -0.381 1.00 0.00 C ATOM 0 H VAL A 30 -3.500 -3.913 -0.319 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.631 -2.142 -2.670 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.174 -3.567 -1.606 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -0.004 -1.578 -2.509 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.970 -2.411 -3.751 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.569 -0.903 -3.020 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -0.664 -1.653 -0.118 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.272 -0.971 -0.457 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.126 -2.529 0.390 1.00 0.00 H new ATOM 184 N GLN A 31 -3.683 -4.023 -4.372 1.00 0.00 N ATOM 185 CA GLN A 31 -3.911 -5.132 -5.327 1.00 0.00 C ATOM 186 C GLN A 31 -3.217 -4.843 -6.665 1.00 0.00 C ATOM 187 O GLN A 31 -3.437 -3.786 -7.262 1.00 0.00 O ATOM 188 CB GLN A 31 -5.427 -5.355 -5.558 1.00 0.00 C ATOM 189 CG GLN A 31 -6.215 -5.766 -4.300 1.00 0.00 C ATOM 190 CD GLN A 31 -7.707 -6.025 -4.551 1.00 0.00 C ATOM 191 OE1 GLN A 31 -8.311 -6.890 -3.926 1.00 0.00 O ATOM 192 NE2 GLN A 31 -8.327 -5.249 -5.429 1.00 0.00 N ATOM 0 H GLN A 31 -3.954 -3.108 -4.733 1.00 0.00 H new ATOM 0 HA GLN A 31 -3.486 -6.039 -4.897 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -5.859 -4.437 -5.957 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -5.556 -6.125 -6.319 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -5.766 -6.667 -3.882 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -6.115 -4.982 -3.549 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -7.805 -4.536 -5.938 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -9.327 -5.365 -5.596 1.00 0.00 H new ATOM 201 N GLY A 32 -2.414 -5.813 -7.140 1.00 0.00 N ATOM 202 CA GLY A 32 -1.663 -5.684 -8.390 1.00 0.00 C ATOM 203 C GLY A 32 -2.481 -5.991 -9.622 1.00 0.00 C ATOM 204 O GLY A 32 -3.556 -6.597 -9.529 1.00 0.00 O ATOM 0 H GLY A 32 -2.272 -6.704 -6.665 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.273 -4.669 -8.467 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.804 -6.354 -8.359 1.00 0.00 H new ATOM 302 N THR A 38 -3.182 -9.918 -4.333 1.00 0.00 N ATOM 303 CA THR A 38 -3.860 -9.087 -3.336 1.00 0.00 C ATOM 304 C THR A 38 -3.008 -9.071 -2.053 1.00 0.00 C ATOM 305 O THR A 38 -2.577 -10.123 -1.573 1.00 0.00 O ATOM 306 CB THR A 38 -5.304 -9.625 -3.046 1.00 0.00 C ATOM 307 OG1 THR A 38 -6.059 -9.633 -4.272 1.00 0.00 O ATOM 308 CG2 THR A 38 -6.053 -8.775 -1.995 1.00 0.00 C ATOM 0 HA THR A 38 -3.968 -8.071 -3.716 1.00 0.00 H new ATOM 0 HB THR A 38 -5.204 -10.632 -2.642 1.00 0.00 H new ATOM 0 HG1 THR A 38 -5.462 -9.837 -5.022 1.00 0.00 H new ATOM 0 HG21 THR A 38 -7.047 -9.191 -1.832 1.00 0.00 H new ATOM 0 HG22 THR A 38 -5.498 -8.784 -1.057 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.143 -7.750 -2.354 1.00 0.00 H new ATOM 316 N LEU A 39 -2.748 -7.871 -1.535 1.00 0.00 N ATOM 317 CA LEU A 39 -2.023 -7.653 -0.273 1.00 0.00 C ATOM 318 C LEU A 39 -2.846 -6.677 0.573 1.00 0.00 C ATOM 319 O LEU A 39 -3.615 -5.892 0.024 1.00 0.00 O ATOM 320 CB LEU A 39 -0.606 -7.050 -0.532 1.00 0.00 C ATOM 321 CG LEU A 39 0.380 -7.075 0.694 1.00 0.00 C ATOM 322 CD1 LEU A 39 0.962 -8.491 0.922 1.00 0.00 C ATOM 323 CD2 LEU A 39 1.510 -6.030 0.552 1.00 0.00 C ATOM 0 H LEU A 39 -3.039 -7.003 -1.986 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.890 -8.606 0.240 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -0.145 -7.594 -1.357 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.725 -6.017 -0.858 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.204 -6.804 1.574 1.00 0.00 H new ATOM 0 HD11 LEU A 39 1.639 -8.473 1.776 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.150 -9.191 1.117 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.508 -8.808 0.033 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.166 -6.083 1.421 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.085 -6.237 -0.350 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.077 -5.032 0.485 1.00 0.00 H new ATOM 335 N GLU A 40 -2.728 -6.752 1.897 1.00 0.00 N ATOM 336 CA GLU A 40 -3.193 -5.684 2.794 1.00 0.00 C ATOM 337 C GLU A 40 -2.093 -5.389 3.817 1.00 0.00 C ATOM 338 O GLU A 40 -1.487 -6.305 4.389 1.00 0.00 O ATOM 339 CB GLU A 40 -4.540 -6.043 3.467 1.00 0.00 C ATOM 340 CG GLU A 40 -4.534 -7.346 4.277 1.00 0.00 C ATOM 341 CD GLU A 40 -5.906 -7.670 4.895 1.00 0.00 C ATOM 342 OE1 GLU A 40 -6.859 -7.969 4.134 1.00 0.00 O ATOM 343 OE2 GLU A 40 -6.058 -7.592 6.135 1.00 0.00 O ATOM 0 H GLU A 40 -2.311 -7.547 2.381 1.00 0.00 H new ATOM 0 HA GLU A 40 -3.387 -4.782 2.213 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.829 -5.224 4.126 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.306 -6.116 2.695 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.228 -8.169 3.631 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -3.791 -7.271 5.071 1.00 0.00 H new ATOM 350 N VAL A 41 -1.803 -4.107 3.991 1.00 0.00 N ATOM 351 CA VAL A 41 -0.745 -3.625 4.882 1.00 0.00 C ATOM 352 C VAL A 41 -1.275 -2.451 5.729 1.00 0.00 C ATOM 353 O VAL A 41 -2.140 -1.681 5.281 1.00 0.00 O ATOM 354 CB VAL A 41 0.534 -3.221 4.042 1.00 0.00 C ATOM 355 CG1 VAL A 41 0.165 -2.304 2.860 1.00 0.00 C ATOM 356 CG2 VAL A 41 1.635 -2.588 4.929 1.00 0.00 C ATOM 0 H VAL A 41 -2.301 -3.357 3.512 1.00 0.00 H new ATOM 0 HA VAL A 41 -0.447 -4.421 5.564 1.00 0.00 H new ATOM 0 HB VAL A 41 0.948 -4.141 3.629 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.067 -2.046 2.305 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.531 -2.822 2.201 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.302 -1.394 3.237 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.494 -2.326 4.311 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.245 -1.690 5.408 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.942 -3.302 5.693 1.00 0.00 H new ATOM 366 N SER A 42 -0.744 -2.336 6.957 1.00 0.00 N ATOM 367 CA SER A 42 -1.161 -1.320 7.920 1.00 0.00 C ATOM 368 C SER A 42 -0.262 -0.076 7.769 1.00 0.00 C ATOM 369 O SER A 42 0.938 -0.112 8.073 1.00 0.00 O ATOM 370 CB SER A 42 -1.085 -1.909 9.344 1.00 0.00 C ATOM 371 OG SER A 42 -1.899 -3.070 9.455 1.00 0.00 O ATOM 0 H SER A 42 -0.009 -2.952 7.306 1.00 0.00 H new ATOM 0 HA SER A 42 -2.191 -1.016 7.734 1.00 0.00 H new ATOM 0 HB2 SER A 42 -0.052 -2.160 9.584 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.408 -1.162 10.069 1.00 0.00 H new ATOM 0 HG SER A 42 -1.835 -3.429 10.365 1.00 0.00 H new ATOM 377 N LEU A 43 -0.864 0.996 7.238 1.00 0.00 N ATOM 378 CA LEU A 43 -0.206 2.303 7.056 1.00 0.00 C ATOM 379 C LEU A 43 -0.723 3.296 8.097 1.00 0.00 C ATOM 380 O LEU A 43 -1.930 3.443 8.264 1.00 0.00 O ATOM 381 CB LEU A 43 -0.449 2.854 5.625 1.00 0.00 C ATOM 382 CG LEU A 43 0.130 4.270 5.322 1.00 0.00 C ATOM 383 CD1 LEU A 43 1.648 4.299 5.547 1.00 0.00 C ATOM 384 CD2 LEU A 43 -0.236 4.745 3.895 1.00 0.00 C ATOM 0 H LEU A 43 -1.832 0.983 6.918 1.00 0.00 H new ATOM 0 HA LEU A 43 0.867 2.168 7.190 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.023 2.150 4.910 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.524 2.878 5.446 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.328 4.970 6.021 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.029 5.297 5.329 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.867 4.045 6.584 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.127 3.576 4.887 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.185 5.735 3.722 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.169 4.045 3.164 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.320 4.789 3.793 1.00 0.00 H new ATOM 396 N SER A 44 0.203 4.018 8.742 1.00 0.00 N ATOM 397 CA SER A 44 -0.129 5.017 9.762 1.00 0.00 C ATOM 398 C SER A 44 -0.633 6.305 9.071 1.00 0.00 C ATOM 399 O SER A 44 -0.161 6.642 7.982 1.00 0.00 O ATOM 400 CB SER A 44 1.116 5.286 10.626 1.00 0.00 C ATOM 401 OG SER A 44 1.635 4.077 11.175 1.00 0.00 O ATOM 0 H SER A 44 1.204 3.924 8.570 1.00 0.00 H new ATOM 0 HA SER A 44 -0.923 4.652 10.413 1.00 0.00 H new ATOM 0 HB2 SER A 44 1.882 5.772 10.022 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.861 5.974 11.432 1.00 0.00 H new ATOM 0 HG SER A 44 2.426 4.277 11.718 1.00 0.00 H new ATOM 407 N ARG A 45 -1.579 7.022 9.714 1.00 0.00 N ATOM 408 CA ARG A 45 -2.243 8.214 9.123 1.00 0.00 C ATOM 409 C ARG A 45 -1.260 9.393 8.928 1.00 0.00 C ATOM 410 O ARG A 45 -1.506 10.289 8.112 1.00 0.00 O ATOM 411 CB ARG A 45 -3.455 8.645 9.996 1.00 0.00 C ATOM 412 CG ARG A 45 -3.095 9.119 11.420 1.00 0.00 C ATOM 413 CD ARG A 45 -4.339 9.409 12.277 1.00 0.00 C ATOM 414 NE ARG A 45 -5.187 10.475 11.705 1.00 0.00 N ATOM 415 CZ ARG A 45 -6.510 10.605 11.901 1.00 0.00 C ATOM 416 NH1 ARG A 45 -7.180 9.732 12.640 1.00 0.00 N ATOM 417 NH2 ARG A 45 -7.157 11.611 11.343 1.00 0.00 N ATOM 0 H ARG A 45 -1.906 6.796 10.653 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.602 7.932 8.133 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -3.985 9.449 9.485 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -4.146 7.805 10.072 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.489 8.357 11.911 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -2.484 10.019 11.356 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -4.927 8.497 12.378 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -4.025 9.698 13.280 1.00 0.00 H new ATOM 0 HE ARG A 45 -4.731 11.169 11.113 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -6.691 8.947 13.070 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -8.184 9.846 12.779 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -6.653 12.285 10.767 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -8.161 11.715 11.488 1.00 0.00 H new ATOM 431 N ASP A 46 -0.144 9.356 9.673 1.00 0.00 N ATOM 432 CA ASP A 46 0.924 10.379 9.630 1.00 0.00 C ATOM 433 C ASP A 46 2.023 9.984 8.626 1.00 0.00 C ATOM 434 O ASP A 46 2.834 10.822 8.222 1.00 0.00 O ATOM 435 CB ASP A 46 1.541 10.536 11.044 1.00 0.00 C ATOM 436 CG ASP A 46 2.183 9.228 11.556 1.00 0.00 C ATOM 437 OD1 ASP A 46 1.439 8.343 12.030 1.00 0.00 O ATOM 438 OD2 ASP A 46 3.424 9.059 11.452 1.00 0.00 O ATOM 0 H ASP A 46 0.049 8.604 10.334 1.00 0.00 H new ATOM 0 HA ASP A 46 0.489 11.325 9.307 1.00 0.00 H new ATOM 0 HB2 ASP A 46 2.295 11.323 11.023 1.00 0.00 H new ATOM 0 HB3 ASP A 46 0.767 10.855 11.742 1.00 0.00 H new ATOM 443 N SER A 47 2.063 8.691 8.268 1.00 0.00 N ATOM 444 CA SER A 47 3.068 8.128 7.355 1.00 0.00 C ATOM 445 C SER A 47 2.518 8.136 5.914 1.00 0.00 C ATOM 446 O SER A 47 1.407 7.638 5.689 1.00 0.00 O ATOM 447 CB SER A 47 3.431 6.696 7.806 1.00 0.00 C ATOM 448 OG SER A 47 3.853 6.675 9.167 1.00 0.00 O ATOM 0 H SER A 47 1.392 8.002 8.608 1.00 0.00 H new ATOM 0 HA SER A 47 3.974 8.734 7.379 1.00 0.00 H new ATOM 0 HB2 SER A 47 2.568 6.043 7.680 1.00 0.00 H new ATOM 0 HB3 SER A 47 4.224 6.302 7.171 1.00 0.00 H new ATOM 0 HG SER A 47 4.075 5.756 9.427 1.00 0.00 H new ATOM 454 N PRO A 48 3.260 8.740 4.918 1.00 0.00 N ATOM 455 CA PRO A 48 2.809 8.773 3.514 1.00 0.00 C ATOM 456 C PRO A 48 2.753 7.391 2.848 1.00 0.00 C ATOM 457 O PRO A 48 3.351 6.418 3.322 1.00 0.00 O ATOM 458 CB PRO A 48 3.814 9.706 2.786 1.00 0.00 C ATOM 459 CG PRO A 48 4.969 9.905 3.718 1.00 0.00 C ATOM 460 CD PRO A 48 4.542 9.469 5.109 1.00 0.00 C ATOM 0 HA PRO A 48 1.782 9.134 3.459 1.00 0.00 H new ATOM 0 HB2 PRO A 48 4.146 9.261 1.848 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.347 10.660 2.539 1.00 0.00 H new ATOM 0 HG2 PRO A 48 5.829 9.324 3.386 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.275 10.951 3.725 1.00 0.00 H new ATOM 0 HD2 PRO A 48 5.294 8.827 5.568 1.00 0.00 H new ATOM 0 HD3 PRO A 48 4.411 10.328 5.767 1.00 0.00 H new ATOM 468 N LEU A 49 2.049 7.363 1.714 1.00 0.00 N ATOM 469 CA LEU A 49 1.805 6.167 0.911 1.00 0.00 C ATOM 470 C LEU A 49 3.109 5.528 0.416 1.00 0.00 C ATOM 471 O LEU A 49 3.126 4.331 0.192 1.00 0.00 O ATOM 472 CB LEU A 49 0.854 6.515 -0.283 1.00 0.00 C ATOM 473 CG LEU A 49 -0.682 6.578 0.025 1.00 0.00 C ATOM 474 CD1 LEU A 49 -1.268 5.168 0.228 1.00 0.00 C ATOM 475 CD2 LEU A 49 -0.999 7.475 1.231 1.00 0.00 C ATOM 0 H LEU A 49 1.620 8.200 1.319 1.00 0.00 H new ATOM 0 HA LEU A 49 1.319 5.426 1.546 1.00 0.00 H new ATOM 0 HB2 LEU A 49 1.158 7.480 -0.688 1.00 0.00 H new ATOM 0 HB3 LEU A 49 1.012 5.776 -1.068 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.157 7.028 -0.847 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -2.334 5.244 0.440 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.119 4.578 -0.677 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -0.766 4.682 1.065 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -2.075 7.486 1.404 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.493 7.087 2.116 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.654 8.489 1.031 1.00 0.00 H new ATOM 487 N LYS A 50 4.202 6.315 0.272 1.00 0.00 N ATOM 488 CA LYS A 50 5.503 5.811 -0.224 1.00 0.00 C ATOM 489 C LYS A 50 6.076 4.647 0.619 1.00 0.00 C ATOM 490 O LYS A 50 6.665 3.717 0.053 1.00 0.00 O ATOM 491 CB LYS A 50 6.537 6.959 -0.304 1.00 0.00 C ATOM 492 CG LYS A 50 6.902 7.617 1.048 1.00 0.00 C ATOM 493 CD LYS A 50 8.009 8.678 0.890 1.00 0.00 C ATOM 494 CE LYS A 50 8.382 9.372 2.212 1.00 0.00 C ATOM 495 NZ LYS A 50 9.369 10.464 2.006 1.00 0.00 N ATOM 0 H LYS A 50 4.206 7.310 0.495 1.00 0.00 H new ATOM 0 HA LYS A 50 5.310 5.414 -1.221 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.449 6.573 -0.759 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.149 7.729 -0.971 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.014 8.080 1.478 1.00 0.00 H new ATOM 0 HG3 LYS A 50 7.232 6.849 1.748 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.898 8.206 0.473 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.681 9.431 0.173 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.483 9.778 2.675 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.793 8.637 2.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.594 10.906 2.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 10.237 10.073 1.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.968 11.178 1.366 1.00 0.00 H new ATOM 509 N THR A 51 5.910 4.698 1.963 1.00 0.00 N ATOM 510 CA THR A 51 6.410 3.630 2.849 1.00 0.00 C ATOM 511 C THR A 51 5.572 2.334 2.667 1.00 0.00 C ATOM 512 O THR A 51 6.097 1.223 2.784 1.00 0.00 O ATOM 513 CB THR A 51 6.460 4.071 4.356 1.00 0.00 C ATOM 514 OG1 THR A 51 7.157 3.091 5.138 1.00 0.00 O ATOM 515 CG2 THR A 51 5.076 4.289 4.971 1.00 0.00 C ATOM 0 H THR A 51 5.438 5.461 2.449 1.00 0.00 H new ATOM 0 HA THR A 51 7.439 3.422 2.555 1.00 0.00 H new ATOM 0 HB THR A 51 6.984 5.027 4.370 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.183 3.378 6.075 1.00 0.00 H new ATOM 0 HG21 THR A 51 5.184 4.592 6.013 1.00 0.00 H new ATOM 0 HG22 THR A 51 4.551 5.069 4.419 1.00 0.00 H new ATOM 0 HG23 THR A 51 4.505 3.362 4.920 1.00 0.00 H new ATOM 523 N LEU A 52 4.272 2.517 2.340 1.00 0.00 N ATOM 524 CA LEU A 52 3.337 1.423 2.007 1.00 0.00 C ATOM 525 C LEU A 52 3.713 0.793 0.651 1.00 0.00 C ATOM 526 O LEU A 52 3.647 -0.426 0.488 1.00 0.00 O ATOM 527 CB LEU A 52 1.874 1.975 2.012 1.00 0.00 C ATOM 528 CG LEU A 52 0.734 1.056 1.416 1.00 0.00 C ATOM 529 CD1 LEU A 52 -0.597 1.262 2.168 1.00 0.00 C ATOM 530 CD2 LEU A 52 0.524 1.299 -0.109 1.00 0.00 C ATOM 0 H LEU A 52 3.840 3.440 2.300 1.00 0.00 H new ATOM 0 HA LEU A 52 3.405 0.634 2.756 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.609 2.210 3.043 1.00 0.00 H new ATOM 0 HB3 LEU A 52 1.869 2.914 1.459 1.00 0.00 H new ATOM 0 HG LEU A 52 1.061 0.025 1.551 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.362 0.617 1.736 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -0.463 1.012 3.220 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -0.908 2.303 2.079 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.268 0.646 -0.476 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.244 2.339 -0.277 1.00 0.00 H new ATOM 0 HD23 LEU A 52 1.449 1.082 -0.643 1.00 0.00 H new ATOM 542 N MET A 53 4.059 1.666 -0.320 1.00 0.00 N ATOM 543 CA MET A 53 4.530 1.275 -1.668 1.00 0.00 C ATOM 544 C MET A 53 5.758 0.376 -1.565 1.00 0.00 C ATOM 545 O MET A 53 5.845 -0.666 -2.222 1.00 0.00 O ATOM 546 CB MET A 53 4.890 2.528 -2.512 1.00 0.00 C ATOM 547 CG MET A 53 3.731 3.486 -2.761 1.00 0.00 C ATOM 548 SD MET A 53 4.249 4.952 -3.668 1.00 0.00 S ATOM 549 CE MET A 53 2.747 5.918 -3.631 1.00 0.00 C ATOM 0 H MET A 53 4.019 2.677 -0.188 1.00 0.00 H new ATOM 0 HA MET A 53 3.721 0.733 -2.157 1.00 0.00 H new ATOM 0 HB2 MET A 53 5.690 3.071 -2.008 1.00 0.00 H new ATOM 0 HB3 MET A 53 5.285 2.200 -3.474 1.00 0.00 H new ATOM 0 HG2 MET A 53 2.949 2.972 -3.320 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.297 3.785 -1.807 1.00 0.00 H new ATOM 0 HE1 MET A 53 2.873 6.811 -4.244 1.00 0.00 H new ATOM 0 HE2 MET A 53 1.922 5.323 -4.022 1.00 0.00 H new ATOM 0 HE3 MET A 53 2.528 6.211 -2.604 1.00 0.00 H new ATOM 559 N SER A 54 6.673 0.806 -0.686 1.00 0.00 N ATOM 560 CA SER A 54 7.925 0.118 -0.419 1.00 0.00 C ATOM 561 C SER A 54 7.653 -1.224 0.273 1.00 0.00 C ATOM 562 O SER A 54 8.271 -2.222 -0.064 1.00 0.00 O ATOM 563 CB SER A 54 8.840 1.017 0.428 1.00 0.00 C ATOM 564 OG SER A 54 9.110 2.234 -0.251 1.00 0.00 O ATOM 0 H SER A 54 6.554 1.657 -0.136 1.00 0.00 H new ATOM 0 HA SER A 54 8.435 -0.093 -1.359 1.00 0.00 H new ATOM 0 HB2 SER A 54 8.367 1.226 1.387 1.00 0.00 H new ATOM 0 HB3 SER A 54 9.774 0.497 0.640 1.00 0.00 H new ATOM 0 HG SER A 54 8.323 2.816 -0.204 1.00 0.00 H new ATOM 570 N HIS A 55 6.673 -1.239 1.193 1.00 0.00 N ATOM 571 CA HIS A 55 6.315 -2.445 1.966 1.00 0.00 C ATOM 572 C HIS A 55 5.751 -3.534 1.024 1.00 0.00 C ATOM 573 O HIS A 55 6.113 -4.707 1.134 1.00 0.00 O ATOM 574 CB HIS A 55 5.282 -2.074 3.067 1.00 0.00 C ATOM 575 CG HIS A 55 5.109 -3.109 4.165 1.00 0.00 C ATOM 576 ND1 HIS A 55 5.343 -2.832 5.498 1.00 0.00 N ATOM 577 CD2 HIS A 55 4.694 -4.405 4.131 1.00 0.00 C ATOM 578 CE1 HIS A 55 5.089 -3.901 6.222 1.00 0.00 C ATOM 579 NE2 HIS A 55 4.693 -4.870 5.421 1.00 0.00 N ATOM 0 H HIS A 55 6.108 -0.421 1.422 1.00 0.00 H new ATOM 0 HA HIS A 55 7.208 -2.844 2.448 1.00 0.00 H new ATOM 0 HB2 HIS A 55 5.583 -1.131 3.523 1.00 0.00 H new ATOM 0 HB3 HIS A 55 4.315 -1.905 2.593 1.00 0.00 H new ATOM 0 HD2 HIS A 55 4.416 -4.964 3.250 1.00 0.00 H new ATOM 0 HE1 HIS A 55 5.189 -3.973 7.295 1.00 0.00 H new ATOM 0 HE2 HIS A 55 4.429 -5.811 5.713 1.00 0.00 H new ATOM 588 N TYR A 56 4.840 -3.103 0.130 1.00 0.00 N ATOM 589 CA TYR A 56 4.210 -3.947 -0.903 1.00 0.00 C ATOM 590 C TYR A 56 5.263 -4.632 -1.802 1.00 0.00 C ATOM 591 O TYR A 56 5.335 -5.865 -1.852 1.00 0.00 O ATOM 592 CB TYR A 56 3.227 -3.070 -1.748 1.00 0.00 C ATOM 593 CG TYR A 56 2.605 -3.762 -2.980 1.00 0.00 C ATOM 594 CD1 TYR A 56 1.436 -4.527 -2.882 1.00 0.00 C ATOM 595 CD2 TYR A 56 3.192 -3.645 -4.243 1.00 0.00 C ATOM 596 CE1 TYR A 56 0.885 -5.142 -3.995 1.00 0.00 C ATOM 597 CE2 TYR A 56 2.649 -4.257 -5.345 1.00 0.00 C ATOM 598 CZ TYR A 56 1.501 -5.001 -5.223 1.00 0.00 C ATOM 599 OH TYR A 56 0.963 -5.599 -6.339 1.00 0.00 O ATOM 0 H TYR A 56 4.515 -2.137 0.106 1.00 0.00 H new ATOM 0 HA TYR A 56 3.653 -4.746 -0.414 1.00 0.00 H new ATOM 0 HB2 TYR A 56 2.420 -2.732 -1.098 1.00 0.00 H new ATOM 0 HB3 TYR A 56 3.760 -2.180 -2.084 1.00 0.00 H new ATOM 0 HD1 TYR A 56 0.955 -4.640 -1.922 1.00 0.00 H new ATOM 0 HD2 TYR A 56 4.093 -3.060 -4.354 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -0.018 -5.727 -3.903 1.00 0.00 H new ATOM 0 HE2 TYR A 56 3.125 -4.153 -6.309 1.00 0.00 H new ATOM 0 HH TYR A 56 -0.010 -5.660 -6.241 1.00 0.00 H new ATOM 609 N GLU A 57 6.081 -3.812 -2.492 1.00 0.00 N ATOM 610 CA GLU A 57 7.105 -4.322 -3.427 1.00 0.00 C ATOM 611 C GLU A 57 8.153 -5.202 -2.700 1.00 0.00 C ATOM 612 O GLU A 57 8.573 -6.213 -3.232 1.00 0.00 O ATOM 613 CB GLU A 57 7.778 -3.183 -4.246 1.00 0.00 C ATOM 614 CG GLU A 57 8.504 -2.122 -3.411 1.00 0.00 C ATOM 615 CD GLU A 57 9.248 -1.086 -4.262 1.00 0.00 C ATOM 616 OE1 GLU A 57 8.630 -0.079 -4.664 1.00 0.00 O ATOM 617 OE2 GLU A 57 10.455 -1.281 -4.542 1.00 0.00 O ATOM 0 H GLU A 57 6.053 -2.795 -2.420 1.00 0.00 H new ATOM 0 HA GLU A 57 6.586 -4.957 -4.145 1.00 0.00 H new ATOM 0 HB2 GLU A 57 8.492 -3.628 -4.939 1.00 0.00 H new ATOM 0 HB3 GLU A 57 7.015 -2.690 -4.848 1.00 0.00 H new ATOM 0 HG2 GLU A 57 7.780 -1.609 -2.778 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.215 -2.615 -2.748 1.00 0.00 H new ATOM 624 N GLU A 58 8.546 -4.832 -1.467 1.00 0.00 N ATOM 625 CA GLU A 58 9.468 -5.655 -0.648 1.00 0.00 C ATOM 626 C GLU A 58 8.830 -7.007 -0.243 1.00 0.00 C ATOM 627 O GLU A 58 9.537 -8.020 -0.175 1.00 0.00 O ATOM 628 CB GLU A 58 9.953 -4.873 0.604 1.00 0.00 C ATOM 629 CG GLU A 58 10.937 -3.723 0.290 1.00 0.00 C ATOM 630 CD GLU A 58 11.301 -2.885 1.527 1.00 0.00 C ATOM 631 OE1 GLU A 58 12.082 -3.371 2.376 1.00 0.00 O ATOM 632 OE2 GLU A 58 10.807 -1.741 1.669 1.00 0.00 O ATOM 0 H GLU A 58 8.242 -3.971 -1.013 1.00 0.00 H new ATOM 0 HA GLU A 58 10.337 -5.878 -1.268 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.086 -4.463 1.121 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.433 -5.570 1.291 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.848 -4.140 -0.140 1.00 0.00 H new ATOM 0 HG3 GLU A 58 10.497 -3.072 -0.465 1.00 0.00 H new ATOM 639 N ALA A 59 7.501 -7.021 0.018 1.00 0.00 N ATOM 640 CA ALA A 59 6.767 -8.232 0.461 1.00 0.00 C ATOM 641 C ALA A 59 6.786 -9.360 -0.590 1.00 0.00 C ATOM 642 O ALA A 59 6.964 -10.529 -0.239 1.00 0.00 O ATOM 643 CB ALA A 59 5.314 -7.864 0.833 1.00 0.00 C ATOM 0 H ALA A 59 6.908 -6.196 -0.072 1.00 0.00 H new ATOM 0 HA ALA A 59 7.283 -8.616 1.341 1.00 0.00 H new ATOM 0 HB1 ALA A 59 4.783 -8.759 1.157 1.00 0.00 H new ATOM 0 HB2 ALA A 59 5.319 -7.133 1.642 1.00 0.00 H new ATOM 0 HB3 ALA A 59 4.812 -7.439 -0.037 1.00 0.00 H new ATOM 756 N LEU A 67 6.426 -0.447 -9.516 1.00 0.00 N ATOM 757 CA LEU A 67 5.085 -0.418 -10.095 1.00 0.00 C ATOM 758 C LEU A 67 4.320 0.813 -9.569 1.00 0.00 C ATOM 759 O LEU A 67 4.700 1.402 -8.551 1.00 0.00 O ATOM 760 CB LEU A 67 4.325 -1.777 -9.829 1.00 0.00 C ATOM 761 CG LEU A 67 4.680 -2.644 -8.549 1.00 0.00 C ATOM 762 CD1 LEU A 67 6.054 -3.337 -8.655 1.00 0.00 C ATOM 763 CD2 LEU A 67 4.584 -1.832 -7.249 1.00 0.00 C ATOM 0 HA LEU A 67 5.156 -0.320 -11.178 1.00 0.00 H new ATOM 0 HB2 LEU A 67 3.260 -1.550 -9.782 1.00 0.00 H new ATOM 0 HB3 LEU A 67 4.477 -2.411 -10.703 1.00 0.00 H new ATOM 0 HG LEU A 67 3.923 -3.428 -8.512 1.00 0.00 H new ATOM 0 HD11 LEU A 67 6.241 -3.915 -7.750 1.00 0.00 H new ATOM 0 HD12 LEU A 67 6.060 -4.002 -9.518 1.00 0.00 H new ATOM 0 HD13 LEU A 67 6.833 -2.584 -8.772 1.00 0.00 H new ATOM 0 HD21 LEU A 67 4.836 -2.470 -6.402 1.00 0.00 H new ATOM 0 HD22 LEU A 67 5.279 -0.994 -7.291 1.00 0.00 H new ATOM 0 HD23 LEU A 67 3.568 -1.455 -7.130 1.00 0.00 H new ATOM 775 N SER A 68 3.260 1.205 -10.292 1.00 0.00 N ATOM 776 CA SER A 68 2.468 2.410 -9.983 1.00 0.00 C ATOM 777 C SER A 68 1.352 2.099 -8.972 1.00 0.00 C ATOM 778 O SER A 68 0.979 0.944 -8.803 1.00 0.00 O ATOM 779 CB SER A 68 1.874 2.981 -11.279 1.00 0.00 C ATOM 780 OG SER A 68 2.894 3.264 -12.221 1.00 0.00 O ATOM 0 H SER A 68 2.925 0.695 -11.110 1.00 0.00 H new ATOM 0 HA SER A 68 3.127 3.151 -9.530 1.00 0.00 H new ATOM 0 HB2 SER A 68 1.168 2.268 -11.705 1.00 0.00 H new ATOM 0 HB3 SER A 68 1.315 3.890 -11.058 1.00 0.00 H new ATOM 0 HG SER A 68 2.493 3.625 -13.039 1.00 0.00 H new ATOM 786 N PHE A 69 0.840 3.149 -8.299 1.00 0.00 N ATOM 787 CA PHE A 69 -0.187 3.033 -7.234 1.00 0.00 C ATOM 788 C PHE A 69 -1.309 4.048 -7.497 1.00 0.00 C ATOM 789 O PHE A 69 -1.035 5.227 -7.743 1.00 0.00 O ATOM 790 CB PHE A 69 0.438 3.257 -5.826 1.00 0.00 C ATOM 791 CG PHE A 69 1.352 2.115 -5.366 1.00 0.00 C ATOM 792 CD1 PHE A 69 2.643 1.979 -5.876 1.00 0.00 C ATOM 793 CD2 PHE A 69 0.913 1.171 -4.436 1.00 0.00 C ATOM 794 CE1 PHE A 69 3.460 0.942 -5.476 1.00 0.00 C ATOM 795 CE2 PHE A 69 1.737 0.133 -4.035 1.00 0.00 C ATOM 796 CZ PHE A 69 3.006 0.019 -4.556 1.00 0.00 C ATOM 0 H PHE A 69 1.128 4.111 -8.478 1.00 0.00 H new ATOM 0 HA PHE A 69 -0.601 2.025 -7.252 1.00 0.00 H new ATOM 0 HB2 PHE A 69 1.009 4.185 -5.836 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -0.364 3.384 -5.099 1.00 0.00 H new ATOM 0 HD1 PHE A 69 3.009 2.697 -6.595 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -0.082 1.251 -4.024 1.00 0.00 H new ATOM 0 HE1 PHE A 69 4.456 0.852 -5.883 1.00 0.00 H new ATOM 0 HE2 PHE A 69 1.384 -0.588 -3.313 1.00 0.00 H new ATOM 0 HZ PHE A 69 3.646 -0.793 -4.245 1.00 0.00 H new ATOM 806 N PHE A 70 -2.567 3.567 -7.485 1.00 0.00 N ATOM 807 CA PHE A 70 -3.762 4.375 -7.788 1.00 0.00 C ATOM 808 C PHE A 70 -4.840 4.235 -6.689 1.00 0.00 C ATOM 809 O PHE A 70 -5.035 3.161 -6.108 1.00 0.00 O ATOM 810 CB PHE A 70 -4.335 3.986 -9.181 1.00 0.00 C ATOM 811 CG PHE A 70 -3.491 4.478 -10.364 1.00 0.00 C ATOM 812 CD1 PHE A 70 -2.370 3.767 -10.802 1.00 0.00 C ATOM 813 CD2 PHE A 70 -3.811 5.662 -11.027 1.00 0.00 C ATOM 814 CE1 PHE A 70 -1.607 4.226 -11.861 1.00 0.00 C ATOM 815 CE2 PHE A 70 -3.049 6.119 -12.085 1.00 0.00 C ATOM 816 CZ PHE A 70 -1.946 5.400 -12.502 1.00 0.00 C ATOM 0 H PHE A 70 -2.783 2.595 -7.262 1.00 0.00 H new ATOM 0 HA PHE A 70 -3.461 5.422 -7.813 1.00 0.00 H new ATOM 0 HB2 PHE A 70 -4.421 2.901 -9.236 1.00 0.00 H new ATOM 0 HB3 PHE A 70 -5.343 4.391 -9.274 1.00 0.00 H new ATOM 0 HD1 PHE A 70 -2.096 2.847 -10.307 1.00 0.00 H new ATOM 0 HD2 PHE A 70 -4.671 6.233 -10.708 1.00 0.00 H new ATOM 0 HE1 PHE A 70 -0.744 3.664 -12.187 1.00 0.00 H new ATOM 0 HE2 PHE A 70 -3.316 7.038 -12.586 1.00 0.00 H new ATOM 0 HZ PHE A 70 -1.349 5.756 -13.329 1.00 0.00 H new ATOM 826 N PHE A 71 -5.508 5.366 -6.435 1.00 0.00 N ATOM 827 CA PHE A 71 -6.628 5.514 -5.491 1.00 0.00 C ATOM 828 C PHE A 71 -7.742 6.317 -6.200 1.00 0.00 C ATOM 829 O PHE A 71 -7.604 7.525 -6.376 1.00 0.00 O ATOM 830 CB PHE A 71 -6.102 6.212 -4.187 1.00 0.00 C ATOM 831 CG PHE A 71 -7.154 6.906 -3.308 1.00 0.00 C ATOM 832 CD1 PHE A 71 -7.985 6.177 -2.467 1.00 0.00 C ATOM 833 CD2 PHE A 71 -7.307 8.299 -3.337 1.00 0.00 C ATOM 834 CE1 PHE A 71 -8.934 6.808 -1.682 1.00 0.00 C ATOM 835 CE2 PHE A 71 -8.256 8.926 -2.554 1.00 0.00 C ATOM 836 CZ PHE A 71 -9.069 8.180 -1.725 1.00 0.00 C ATOM 0 H PHE A 71 -5.275 6.243 -6.901 1.00 0.00 H new ATOM 0 HA PHE A 71 -7.045 4.553 -5.191 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -5.592 5.463 -3.581 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -5.355 6.952 -4.474 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -7.889 5.102 -2.425 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -6.673 8.891 -3.981 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -9.571 6.224 -1.034 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -8.362 10.000 -2.590 1.00 0.00 H new ATOM 0 HZ PHE A 71 -9.810 8.670 -1.111 1.00 0.00 H new ATOM 846 N ASP A 72 -8.824 5.625 -6.636 1.00 0.00 N ATOM 847 CA ASP A 72 -9.926 6.222 -7.450 1.00 0.00 C ATOM 848 C ASP A 72 -9.385 6.905 -8.751 1.00 0.00 C ATOM 849 O ASP A 72 -9.960 7.855 -9.290 1.00 0.00 O ATOM 850 CB ASP A 72 -10.769 7.178 -6.547 1.00 0.00 C ATOM 851 CG ASP A 72 -12.021 7.771 -7.222 1.00 0.00 C ATOM 852 OD1 ASP A 72 -12.877 6.988 -7.692 1.00 0.00 O ATOM 853 OD2 ASP A 72 -12.153 9.020 -7.292 1.00 0.00 O ATOM 0 H ASP A 72 -8.962 4.635 -6.435 1.00 0.00 H new ATOM 0 HA ASP A 72 -10.588 5.432 -7.805 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -11.079 6.633 -5.655 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -10.131 7.997 -6.215 1.00 0.00 H new ATOM 858 N GLY A 73 -8.272 6.351 -9.261 1.00 0.00 N ATOM 859 CA GLY A 73 -7.606 6.844 -10.476 1.00 0.00 C ATOM 860 C GLY A 73 -6.574 7.937 -10.209 1.00 0.00 C ATOM 861 O GLY A 73 -5.904 8.395 -11.142 1.00 0.00 O ATOM 0 H GLY A 73 -7.808 5.546 -8.840 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -7.116 6.008 -10.976 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -8.360 7.228 -11.163 1.00 0.00 H new ATOM 865 N THR A 74 -6.454 8.363 -8.942 1.00 0.00 N ATOM 866 CA THR A 74 -5.425 9.312 -8.502 1.00 0.00 C ATOM 867 C THR A 74 -4.067 8.594 -8.408 1.00 0.00 C ATOM 868 O THR A 74 -3.913 7.671 -7.597 1.00 0.00 O ATOM 869 CB THR A 74 -5.796 9.937 -7.113 1.00 0.00 C ATOM 870 OG1 THR A 74 -7.094 10.556 -7.197 1.00 0.00 O ATOM 871 CG2 THR A 74 -4.757 10.970 -6.635 1.00 0.00 C ATOM 0 H THR A 74 -7.073 8.056 -8.191 1.00 0.00 H new ATOM 0 HA THR A 74 -5.362 10.119 -9.233 1.00 0.00 H new ATOM 0 HB THR A 74 -5.807 9.129 -6.382 1.00 0.00 H new ATOM 0 HG1 THR A 74 -7.327 10.945 -6.329 1.00 0.00 H new ATOM 0 HG21 THR A 74 -5.062 11.372 -5.669 1.00 0.00 H new ATOM 0 HG22 THR A 74 -3.784 10.489 -6.537 1.00 0.00 H new ATOM 0 HG23 THR A 74 -4.690 11.781 -7.360 1.00 0.00 H new ATOM 879 N LYS A 75 -3.115 8.991 -9.278 1.00 0.00 N ATOM 880 CA LYS A 75 -1.734 8.495 -9.197 1.00 0.00 C ATOM 881 C LYS A 75 -1.085 9.024 -7.904 1.00 0.00 C ATOM 882 O LYS A 75 -0.889 10.235 -7.732 1.00 0.00 O ATOM 883 CB LYS A 75 -0.873 8.877 -10.437 1.00 0.00 C ATOM 884 CG LYS A 75 0.620 8.433 -10.330 1.00 0.00 C ATOM 885 CD LYS A 75 0.796 6.900 -10.138 1.00 0.00 C ATOM 886 CE LYS A 75 2.221 6.502 -9.703 1.00 0.00 C ATOM 887 NZ LYS A 75 3.261 6.870 -10.700 1.00 0.00 N ATOM 0 H LYS A 75 -3.280 9.650 -10.039 1.00 0.00 H new ATOM 0 HA LYS A 75 -1.775 7.406 -9.183 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -1.313 8.426 -11.326 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -0.912 9.957 -10.575 1.00 0.00 H new ATOM 0 HG2 LYS A 75 1.149 8.742 -11.232 1.00 0.00 H new ATOM 0 HG3 LYS A 75 1.087 8.952 -9.493 1.00 0.00 H new ATOM 0 HD2 LYS A 75 0.084 6.550 -9.391 1.00 0.00 H new ATOM 0 HD3 LYS A 75 0.553 6.393 -11.072 1.00 0.00 H new ATOM 0 HE2 LYS A 75 2.452 6.983 -8.752 1.00 0.00 H new ATOM 0 HE3 LYS A 75 2.255 5.426 -9.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 4.196 6.577 -10.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 3.062 6.391 -11.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 3.253 7.900 -10.846 1.00 0.00 H new ATOM 901 N LEU A 76 -0.794 8.085 -7.003 1.00 0.00 N ATOM 902 CA LEU A 76 -0.114 8.342 -5.741 1.00 0.00 C ATOM 903 C LEU A 76 1.400 8.481 -6.026 1.00 0.00 C ATOM 904 O LEU A 76 2.047 7.514 -6.450 1.00 0.00 O ATOM 905 CB LEU A 76 -0.414 7.171 -4.759 1.00 0.00 C ATOM 906 CG LEU A 76 -1.921 6.787 -4.604 1.00 0.00 C ATOM 907 CD1 LEU A 76 -2.122 5.650 -3.575 1.00 0.00 C ATOM 908 CD2 LEU A 76 -2.773 8.032 -4.265 1.00 0.00 C ATOM 0 H LEU A 76 -1.032 7.102 -7.137 1.00 0.00 H new ATOM 0 HA LEU A 76 -0.465 9.264 -5.279 1.00 0.00 H new ATOM 0 HB2 LEU A 76 0.134 6.290 -5.094 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -0.022 7.435 -3.777 1.00 0.00 H new ATOM 0 HG LEU A 76 -2.267 6.401 -5.563 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -3.183 5.413 -3.497 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -1.576 4.765 -3.900 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -1.749 5.970 -2.602 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -3.818 7.741 -4.162 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -2.424 8.468 -3.329 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -2.678 8.766 -5.065 1.00 0.00 H new ATOM 920 N SER A 77 1.932 9.698 -5.848 1.00 0.00 N ATOM 921 CA SER A 77 3.339 10.034 -6.144 1.00 0.00 C ATOM 922 C SER A 77 4.308 9.565 -5.038 1.00 0.00 C ATOM 923 O SER A 77 5.490 9.317 -5.305 1.00 0.00 O ATOM 924 CB SER A 77 3.460 11.558 -6.344 1.00 0.00 C ATOM 925 OG SER A 77 2.661 11.992 -7.440 1.00 0.00 O ATOM 0 H SER A 77 1.395 10.488 -5.491 1.00 0.00 H new ATOM 0 HA SER A 77 3.624 9.506 -7.054 1.00 0.00 H new ATOM 0 HB2 SER A 77 3.149 12.074 -5.435 1.00 0.00 H new ATOM 0 HB3 SER A 77 4.502 11.824 -6.521 1.00 0.00 H new ATOM 0 HG SER A 77 2.752 12.962 -7.547 1.00 0.00 H new ATOM 931 N GLY A 78 3.800 9.454 -3.804 1.00 0.00 N ATOM 932 CA GLY A 78 4.606 9.055 -2.648 1.00 0.00 C ATOM 933 C GLY A 78 4.366 9.934 -1.440 1.00 0.00 C ATOM 934 O GLY A 78 4.170 9.439 -0.332 1.00 0.00 O ATOM 0 H GLY A 78 2.822 9.638 -3.581 1.00 0.00 H new ATOM 0 HA2 GLY A 78 4.379 8.020 -2.391 1.00 0.00 H new ATOM 0 HA3 GLY A 78 5.662 9.092 -2.916 1.00 0.00 H new ATOM 938 N ARG A 79 4.351 11.251 -1.688 1.00 0.00 N ATOM 939 CA ARG A 79 4.454 12.291 -0.643 1.00 0.00 C ATOM 940 C ARG A 79 3.065 12.664 -0.079 1.00 0.00 C ATOM 941 O ARG A 79 2.949 13.543 0.774 1.00 0.00 O ATOM 942 CB ARG A 79 5.224 13.515 -1.264 1.00 0.00 C ATOM 943 CG ARG A 79 6.147 14.302 -0.296 1.00 0.00 C ATOM 944 CD ARG A 79 5.434 15.414 0.497 1.00 0.00 C ATOM 945 NE ARG A 79 4.929 16.486 -0.395 1.00 0.00 N ATOM 946 CZ ARG A 79 3.652 16.913 -0.470 1.00 0.00 C ATOM 947 NH1 ARG A 79 2.697 16.329 0.239 1.00 0.00 N ATOM 948 NH2 ARG A 79 3.338 17.921 -1.271 1.00 0.00 N ATOM 0 H ARG A 79 4.266 11.633 -2.630 1.00 0.00 H new ATOM 0 HA ARG A 79 5.014 11.923 0.217 1.00 0.00 H new ATOM 0 HB2 ARG A 79 5.828 13.154 -2.097 1.00 0.00 H new ATOM 0 HB3 ARG A 79 4.491 14.207 -1.678 1.00 0.00 H new ATOM 0 HG2 ARG A 79 6.597 13.602 0.408 1.00 0.00 H new ATOM 0 HG3 ARG A 79 6.961 14.746 -0.869 1.00 0.00 H new ATOM 0 HD2 ARG A 79 4.603 14.986 1.058 1.00 0.00 H new ATOM 0 HD3 ARG A 79 6.124 15.841 1.225 1.00 0.00 H new ATOM 0 HE ARG A 79 5.608 16.941 -1.006 1.00 0.00 H new ATOM 0 HH11 ARG A 79 2.923 15.546 0.852 1.00 0.00 H new ATOM 0 HH12 ARG A 79 1.736 16.663 0.172 1.00 0.00 H new ATOM 0 HH21 ARG A 79 4.062 18.373 -1.830 1.00 0.00 H new ATOM 0 HH22 ARG A 79 2.373 18.245 -1.329 1.00 0.00 H new ATOM 962 N GLU A 80 2.013 11.954 -0.518 1.00 0.00 N ATOM 963 CA GLU A 80 0.669 12.141 0.019 1.00 0.00 C ATOM 964 C GLU A 80 0.452 11.169 1.178 1.00 0.00 C ATOM 965 O GLU A 80 0.981 10.063 1.190 1.00 0.00 O ATOM 966 CB GLU A 80 -0.428 11.964 -1.069 1.00 0.00 C ATOM 967 CG GLU A 80 -0.550 10.565 -1.713 1.00 0.00 C ATOM 968 CD GLU A 80 0.642 10.172 -2.582 1.00 0.00 C ATOM 969 OE1 GLU A 80 1.035 10.975 -3.457 1.00 0.00 O ATOM 970 OE2 GLU A 80 1.216 9.086 -2.387 1.00 0.00 O ATOM 0 H GLU A 80 2.075 11.244 -1.247 1.00 0.00 H new ATOM 0 HA GLU A 80 0.583 13.166 0.380 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -1.391 12.219 -0.626 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -0.240 12.688 -1.862 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -0.671 9.823 -0.924 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -1.454 10.534 -2.320 1.00 0.00 H new ATOM 977 N LEU A 81 -0.343 11.621 2.124 1.00 0.00 N ATOM 978 CA LEU A 81 -0.734 10.892 3.333 1.00 0.00 C ATOM 979 C LEU A 81 -2.125 10.257 3.113 1.00 0.00 C ATOM 980 O LEU A 81 -2.880 10.744 2.265 1.00 0.00 O ATOM 981 CB LEU A 81 -0.748 11.932 4.485 1.00 0.00 C ATOM 982 CG LEU A 81 0.610 12.686 4.708 1.00 0.00 C ATOM 983 CD1 LEU A 81 0.450 13.962 5.544 1.00 0.00 C ATOM 984 CD2 LEU A 81 1.666 11.766 5.333 1.00 0.00 C ATOM 0 H LEU A 81 -0.760 12.551 2.078 1.00 0.00 H new ATOM 0 HA LEU A 81 -0.046 10.082 3.574 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -1.527 12.667 4.282 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -1.022 11.425 5.410 1.00 0.00 H new ATOM 0 HG LEU A 81 0.953 12.989 3.719 1.00 0.00 H new ATOM 0 HD11 LEU A 81 1.421 14.441 5.666 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -0.231 14.646 5.038 1.00 0.00 H new ATOM 0 HD13 LEU A 81 0.046 13.707 6.524 1.00 0.00 H new ATOM 0 HD21 LEU A 81 2.594 12.320 5.474 1.00 0.00 H new ATOM 0 HD22 LEU A 81 1.309 11.405 6.298 1.00 0.00 H new ATOM 0 HD23 LEU A 81 1.846 10.918 4.672 1.00 0.00 H new ATOM 996 N PRO A 82 -2.504 9.159 3.848 1.00 0.00 N ATOM 997 CA PRO A 82 -3.858 8.565 3.715 1.00 0.00 C ATOM 998 C PRO A 82 -4.954 9.528 4.237 1.00 0.00 C ATOM 999 O PRO A 82 -6.113 9.440 3.836 1.00 0.00 O ATOM 1000 CB PRO A 82 -3.759 7.249 4.533 1.00 0.00 C ATOM 1001 CG PRO A 82 -2.672 7.506 5.528 1.00 0.00 C ATOM 1002 CD PRO A 82 -1.670 8.411 4.834 1.00 0.00 C ATOM 0 HA PRO A 82 -4.149 8.376 2.682 1.00 0.00 H new ATOM 0 HB2 PRO A 82 -4.702 7.017 5.027 1.00 0.00 H new ATOM 0 HB3 PRO A 82 -3.518 6.401 3.892 1.00 0.00 H new ATOM 0 HG2 PRO A 82 -3.069 7.981 6.425 1.00 0.00 H new ATOM 0 HG3 PRO A 82 -2.203 6.574 5.842 1.00 0.00 H new ATOM 0 HD2 PRO A 82 -1.181 9.084 5.539 1.00 0.00 H new ATOM 0 HD3 PRO A 82 -0.884 7.838 4.342 1.00 0.00 H new ATOM 1010 N ALA A 83 -4.552 10.444 5.137 1.00 0.00 N ATOM 1011 CA ALA A 83 -5.403 11.554 5.612 1.00 0.00 C ATOM 1012 C ALA A 83 -5.581 12.628 4.518 1.00 0.00 C ATOM 1013 O ALA A 83 -6.668 13.195 4.366 1.00 0.00 O ATOM 1014 CB ALA A 83 -4.803 12.162 6.886 1.00 0.00 C ATOM 0 H ALA A 83 -3.623 10.436 5.558 1.00 0.00 H new ATOM 0 HA ALA A 83 -6.392 11.158 5.844 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -5.435 12.980 7.231 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -4.743 11.398 7.661 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -3.804 12.541 6.672 1.00 0.00 H new ATOM 1020 N ASP A 84 -4.498 12.876 3.752 1.00 0.00 N ATOM 1021 CA ASP A 84 -4.495 13.821 2.607 1.00 0.00 C ATOM 1022 C ASP A 84 -5.473 13.347 1.514 1.00 0.00 C ATOM 1023 O ASP A 84 -6.223 14.143 0.943 1.00 0.00 O ATOM 1024 CB ASP A 84 -3.054 13.937 2.034 1.00 0.00 C ATOM 1025 CG ASP A 84 -2.927 14.836 0.785 1.00 0.00 C ATOM 1026 OD1 ASP A 84 -3.048 14.326 -0.358 1.00 0.00 O ATOM 1027 OD2 ASP A 84 -2.674 16.048 0.937 1.00 0.00 O ATOM 0 H ASP A 84 -3.596 12.426 3.908 1.00 0.00 H new ATOM 0 HA ASP A 84 -4.822 14.802 2.953 1.00 0.00 H new ATOM 0 HB2 ASP A 84 -2.398 14.326 2.813 1.00 0.00 H new ATOM 0 HB3 ASP A 84 -2.695 12.938 1.784 1.00 0.00 H new ATOM 1032 N LEU A 85 -5.450 12.029 1.253 1.00 0.00 N ATOM 1033 CA LEU A 85 -6.300 11.379 0.241 1.00 0.00 C ATOM 1034 C LEU A 85 -7.738 11.157 0.771 1.00 0.00 C ATOM 1035 O LEU A 85 -8.679 11.053 -0.017 1.00 0.00 O ATOM 1036 CB LEU A 85 -5.680 10.017 -0.147 1.00 0.00 C ATOM 1037 CG LEU A 85 -4.254 10.041 -0.776 1.00 0.00 C ATOM 1038 CD1 LEU A 85 -3.690 8.612 -0.886 1.00 0.00 C ATOM 1039 CD2 LEU A 85 -4.243 10.752 -2.158 1.00 0.00 C ATOM 0 H LEU A 85 -4.835 11.379 1.743 1.00 0.00 H new ATOM 0 HA LEU A 85 -6.355 12.032 -0.630 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -5.645 9.394 0.747 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -6.352 9.527 -0.851 1.00 0.00 H new ATOM 0 HG LEU A 85 -3.610 10.619 -0.113 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -2.694 8.647 -1.327 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -3.632 8.166 0.107 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -4.345 8.010 -1.516 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -3.231 10.747 -2.562 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -4.909 10.227 -2.843 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -4.581 11.781 -2.040 1.00 0.00 H new ATOM 1051 N GLY A 86 -7.890 11.090 2.110 1.00 0.00 N ATOM 1052 CA GLY A 86 -9.185 10.788 2.734 1.00 0.00 C ATOM 1053 C GLY A 86 -9.558 9.316 2.580 1.00 0.00 C ATOM 1054 O GLY A 86 -10.534 8.972 1.902 1.00 0.00 O ATOM 0 H GLY A 86 -7.131 11.241 2.774 1.00 0.00 H new ATOM 0 HA2 GLY A 86 -9.147 11.045 3.793 1.00 0.00 H new ATOM 0 HA3 GLY A 86 -9.959 11.408 2.283 1.00 0.00 H new ATOM 1058 N MET A 87 -8.755 8.447 3.207 1.00 0.00 N ATOM 1059 CA MET A 87 -8.889 6.978 3.104 1.00 0.00 C ATOM 1060 C MET A 87 -9.458 6.399 4.410 1.00 0.00 C ATOM 1061 O MET A 87 -9.553 7.100 5.425 1.00 0.00 O ATOM 1062 CB MET A 87 -7.503 6.344 2.783 1.00 0.00 C ATOM 1063 CG MET A 87 -6.799 6.961 1.566 1.00 0.00 C ATOM 1064 SD MET A 87 -5.156 6.272 1.257 1.00 0.00 S ATOM 1065 CE MET A 87 -5.554 4.755 0.399 1.00 0.00 C ATOM 0 H MET A 87 -7.985 8.741 3.807 1.00 0.00 H new ATOM 0 HA MET A 87 -9.581 6.740 2.296 1.00 0.00 H new ATOM 0 HB2 MET A 87 -6.857 6.448 3.655 1.00 0.00 H new ATOM 0 HB3 MET A 87 -7.635 5.276 2.610 1.00 0.00 H new ATOM 0 HG2 MET A 87 -7.419 6.811 0.682 1.00 0.00 H new ATOM 0 HG3 MET A 87 -6.711 8.037 1.714 1.00 0.00 H new ATOM 0 HE1 MET A 87 -5.079 3.915 0.906 1.00 0.00 H new ATOM 0 HE2 MET A 87 -6.635 4.612 0.395 1.00 0.00 H new ATOM 0 HE3 MET A 87 -5.191 4.812 -0.627 1.00 0.00 H new ATOM 1075 N GLU A 88 -9.804 5.106 4.376 1.00 0.00 N ATOM 1076 CA GLU A 88 -10.419 4.385 5.512 1.00 0.00 C ATOM 1077 C GLU A 88 -9.607 3.104 5.827 1.00 0.00 C ATOM 1078 O GLU A 88 -8.740 2.712 5.043 1.00 0.00 O ATOM 1079 CB GLU A 88 -11.895 4.058 5.141 1.00 0.00 C ATOM 1080 CG GLU A 88 -12.754 3.443 6.264 1.00 0.00 C ATOM 1081 CD GLU A 88 -14.159 3.046 5.793 1.00 0.00 C ATOM 1082 OE1 GLU A 88 -14.307 1.949 5.205 1.00 0.00 O ATOM 1083 OE2 GLU A 88 -15.116 3.829 5.990 1.00 0.00 O ATOM 0 H GLU A 88 -9.666 4.519 3.553 1.00 0.00 H new ATOM 0 HA GLU A 88 -10.410 5.001 6.411 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -12.376 4.976 4.804 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -11.892 3.371 4.295 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -12.248 2.563 6.661 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -12.839 4.158 7.082 1.00 0.00 H new ATOM 1090 N SER A 89 -9.902 2.442 6.972 1.00 0.00 N ATOM 1091 CA SER A 89 -9.242 1.176 7.389 1.00 0.00 C ATOM 1092 C SER A 89 -9.744 -0.052 6.578 1.00 0.00 C ATOM 1093 O SER A 89 -9.455 -1.203 6.928 1.00 0.00 O ATOM 1094 CB SER A 89 -9.466 0.959 8.901 1.00 0.00 C ATOM 1095 OG SER A 89 -9.081 2.106 9.636 1.00 0.00 O ATOM 0 H SER A 89 -10.605 2.769 7.635 1.00 0.00 H new ATOM 0 HA SER A 89 -8.176 1.269 7.182 1.00 0.00 H new ATOM 0 HB2 SER A 89 -10.516 0.737 9.089 1.00 0.00 H new ATOM 0 HB3 SER A 89 -8.892 0.096 9.238 1.00 0.00 H new ATOM 0 HG SER A 89 -9.232 1.948 10.591 1.00 0.00 H new ATOM 1101 N GLY A 90 -10.481 0.220 5.492 1.00 0.00 N ATOM 1102 CA GLY A 90 -10.922 -0.777 4.528 1.00 0.00 C ATOM 1103 C GLY A 90 -11.015 -0.153 3.151 1.00 0.00 C ATOM 1104 O GLY A 90 -12.006 -0.331 2.438 1.00 0.00 O ATOM 0 H GLY A 90 -10.790 1.164 5.261 1.00 0.00 H new ATOM 0 HA2 GLY A 90 -10.224 -1.614 4.512 1.00 0.00 H new ATOM 0 HA3 GLY A 90 -11.892 -1.177 4.822 1.00 0.00 H new ATOM 1108 N ASP A 91 -9.958 0.593 2.783 1.00 0.00 N ATOM 1109 CA ASP A 91 -9.880 1.323 1.497 1.00 0.00 C ATOM 1110 C ASP A 91 -9.173 0.412 0.464 1.00 0.00 C ATOM 1111 O ASP A 91 -8.692 -0.683 0.819 1.00 0.00 O ATOM 1112 CB ASP A 91 -9.121 2.666 1.701 1.00 0.00 C ATOM 1113 CG ASP A 91 -9.394 3.721 0.607 1.00 0.00 C ATOM 1114 OD1 ASP A 91 -8.724 3.700 -0.447 1.00 0.00 O ATOM 1115 OD2 ASP A 91 -10.280 4.582 0.806 1.00 0.00 O ATOM 0 H ASP A 91 -9.130 0.709 3.368 1.00 0.00 H new ATOM 0 HA ASP A 91 -10.876 1.567 1.126 1.00 0.00 H new ATOM 0 HB2 ASP A 91 -9.398 3.083 2.669 1.00 0.00 H new ATOM 0 HB3 ASP A 91 -8.051 2.464 1.735 1.00 0.00 H new ATOM 1120 N LEU A 92 -9.062 0.862 -0.793 1.00 0.00 N ATOM 1121 CA LEU A 92 -8.562 0.039 -1.888 1.00 0.00 C ATOM 1122 C LEU A 92 -7.496 0.829 -2.658 1.00 0.00 C ATOM 1123 O LEU A 92 -7.757 1.917 -3.173 1.00 0.00 O ATOM 1124 CB LEU A 92 -9.709 -0.384 -2.844 1.00 0.00 C ATOM 1125 CG LEU A 92 -9.322 -1.460 -3.909 1.00 0.00 C ATOM 1126 CD1 LEU A 92 -8.975 -2.812 -3.233 1.00 0.00 C ATOM 1127 CD2 LEU A 92 -10.431 -1.629 -4.972 1.00 0.00 C ATOM 0 H LEU A 92 -9.318 1.809 -1.073 1.00 0.00 H new ATOM 0 HA LEU A 92 -8.126 -0.870 -1.474 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -10.536 -0.768 -2.247 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -10.075 0.503 -3.362 1.00 0.00 H new ATOM 0 HG LEU A 92 -8.429 -1.108 -4.426 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -8.709 -3.543 -3.997 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -8.133 -2.674 -2.554 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -9.838 -3.171 -2.672 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -10.128 -2.385 -5.697 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -11.356 -1.941 -4.487 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -10.592 -0.680 -5.484 1.00 0.00 H new ATOM 1139 N ILE A 93 -6.289 0.284 -2.670 1.00 0.00 N ATOM 1140 CA ILE A 93 -5.191 0.762 -3.514 1.00 0.00 C ATOM 1141 C ILE A 93 -4.993 -0.247 -4.642 1.00 0.00 C ATOM 1142 O ILE A 93 -5.198 -1.454 -4.453 1.00 0.00 O ATOM 1143 CB ILE A 93 -3.863 0.958 -2.696 1.00 0.00 C ATOM 1144 CG1 ILE A 93 -4.144 1.841 -1.443 1.00 0.00 C ATOM 1145 CG2 ILE A 93 -2.735 1.584 -3.569 1.00 0.00 C ATOM 1146 CD1 ILE A 93 -2.952 2.076 -0.546 1.00 0.00 C ATOM 0 H ILE A 93 -6.036 -0.514 -2.088 1.00 0.00 H new ATOM 0 HA ILE A 93 -5.446 1.741 -3.920 1.00 0.00 H new ATOM 0 HB ILE A 93 -3.513 -0.023 -2.374 1.00 0.00 H new ATOM 0 HG12 ILE A 93 -4.525 2.807 -1.776 1.00 0.00 H new ATOM 0 HG13 ILE A 93 -4.934 1.372 -0.856 1.00 0.00 H new ATOM 0 HG21 ILE A 93 -1.834 1.704 -2.968 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -2.523 0.929 -4.414 1.00 0.00 H new ATOM 0 HG23 ILE A 93 -3.058 2.558 -3.937 1.00 0.00 H new ATOM 0 HD11 ILE A 93 -3.248 2.701 0.297 1.00 0.00 H new ATOM 0 HD12 ILE A 93 -2.581 1.120 -0.176 1.00 0.00 H new ATOM 0 HD13 ILE A 93 -2.165 2.577 -1.110 1.00 0.00 H new ATOM 1158 N GLU A 94 -4.591 0.246 -5.808 1.00 0.00 N ATOM 1159 CA GLU A 94 -4.435 -0.556 -7.019 1.00 0.00 C ATOM 1160 C GLU A 94 -3.007 -0.364 -7.517 1.00 0.00 C ATOM 1161 O GLU A 94 -2.376 0.651 -7.220 1.00 0.00 O ATOM 1162 CB GLU A 94 -5.485 -0.127 -8.077 1.00 0.00 C ATOM 1163 CG GLU A 94 -6.943 -0.336 -7.605 1.00 0.00 C ATOM 1164 CD GLU A 94 -8.008 0.077 -8.628 1.00 0.00 C ATOM 1165 OE1 GLU A 94 -7.938 -0.370 -9.792 1.00 0.00 O ATOM 1166 OE2 GLU A 94 -8.922 0.850 -8.270 1.00 0.00 O ATOM 0 H GLU A 94 -4.360 1.230 -5.942 1.00 0.00 H new ATOM 0 HA GLU A 94 -4.605 -1.614 -6.819 1.00 0.00 H new ATOM 0 HB2 GLU A 94 -5.336 0.925 -8.322 1.00 0.00 H new ATOM 0 HB3 GLU A 94 -5.321 -0.694 -8.993 1.00 0.00 H new ATOM 0 HG2 GLU A 94 -7.084 -1.388 -7.357 1.00 0.00 H new ATOM 0 HG3 GLU A 94 -7.099 0.231 -6.687 1.00 0.00 H new ATOM 1173 N VAL A 95 -2.492 -1.333 -8.273 1.00 0.00 N ATOM 1174 CA VAL A 95 -1.085 -1.377 -8.677 1.00 0.00 C ATOM 1175 C VAL A 95 -0.998 -1.728 -10.164 1.00 0.00 C ATOM 1176 O VAL A 95 -1.573 -2.723 -10.618 1.00 0.00 O ATOM 1177 CB VAL A 95 -0.257 -2.386 -7.788 1.00 0.00 C ATOM 1178 CG1 VAL A 95 1.071 -2.819 -8.454 1.00 0.00 C ATOM 1179 CG2 VAL A 95 0.007 -1.797 -6.387 1.00 0.00 C ATOM 0 H VAL A 95 -3.043 -2.116 -8.626 1.00 0.00 H new ATOM 0 HA VAL A 95 -0.640 -0.394 -8.521 1.00 0.00 H new ATOM 0 HB VAL A 95 -0.868 -3.283 -7.685 1.00 0.00 H new ATOM 0 HG11 VAL A 95 1.598 -3.512 -7.798 1.00 0.00 H new ATOM 0 HG12 VAL A 95 0.859 -3.309 -9.404 1.00 0.00 H new ATOM 0 HG13 VAL A 95 1.693 -1.941 -8.629 1.00 0.00 H new ATOM 0 HG21 VAL A 95 0.579 -2.511 -5.794 1.00 0.00 H new ATOM 0 HG22 VAL A 95 0.572 -0.870 -6.483 1.00 0.00 H new ATOM 0 HG23 VAL A 95 -0.943 -1.594 -5.893 1.00 0.00 H new ATOM 1189 N TRP A 96 -0.277 -0.881 -10.912 1.00 0.00 N ATOM 1190 CA TRP A 96 -0.162 -0.962 -12.366 1.00 0.00 C ATOM 1191 C TRP A 96 1.318 -0.889 -12.765 1.00 0.00 C ATOM 1192 O TRP A 96 1.901 0.193 -12.845 1.00 0.00 O ATOM 1193 CB TRP A 96 -1.002 0.178 -13.006 1.00 0.00 C ATOM 1194 CG TRP A 96 -2.496 -0.038 -12.837 1.00 0.00 C ATOM 1195 CD1 TRP A 96 -3.314 0.481 -11.866 1.00 0.00 C ATOM 1196 CD2 TRP A 96 -3.330 -0.882 -13.646 1.00 0.00 C ATOM 1197 NE1 TRP A 96 -4.598 0.023 -12.038 1.00 0.00 N ATOM 1198 CE2 TRP A 96 -4.632 -0.813 -13.123 1.00 0.00 C ATOM 1199 CE3 TRP A 96 -3.093 -1.685 -14.772 1.00 0.00 C ATOM 1200 CZ2 TRP A 96 -5.697 -1.519 -13.682 1.00 0.00 C ATOM 1201 CZ3 TRP A 96 -4.150 -2.381 -15.328 1.00 0.00 C ATOM 1202 CH2 TRP A 96 -5.438 -2.297 -14.782 1.00 0.00 C ATOM 0 H TRP A 96 0.251 -0.106 -10.510 1.00 0.00 H new ATOM 0 HA TRP A 96 -0.553 -1.911 -12.733 1.00 0.00 H new ATOM 0 HB2 TRP A 96 -0.722 1.130 -12.554 1.00 0.00 H new ATOM 0 HB3 TRP A 96 -0.766 0.248 -14.068 1.00 0.00 H new ATOM 0 HD1 TRP A 96 -2.996 1.151 -11.081 1.00 0.00 H new ATOM 0 HE1 TRP A 96 -5.397 0.266 -11.452 1.00 0.00 H new ATOM 0 HE3 TRP A 96 -2.103 -1.758 -15.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 -6.691 -1.456 -13.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 -3.981 -2.999 -16.197 1.00 0.00 H new ATOM 0 HH2 TRP A 96 -6.243 -2.856 -15.236 1.00 0.00 H new