USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 458 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 34 TYR OH : rot 15:sc= 0.592 USER MOD Set 1.2: A 72 MET CE :methyl -125:sc= -0.314 (180deg=-0.233) USER MOD Set 2.1: A 49 ASN : amide:sc= 0.434 X(o=0.19,f=-0.0081) USER MOD Set 2.2: A 56 GLN : amide:sc= -0.248 X(o=0.19,f=-0.0081) USER MOD Set 3.1: A 23 GLN : amide:sc= 0 K(o=-0.24,f=-1.2) USER MOD Set 3.2: A 26 MET CE :methyl -163:sc= -0.243 (180deg=-0.691) USER MOD Single : A 14 TYR OH : rot 30:sc= -1.42 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 20 GLN : amide:sc= -0.257 X(o=-0.26,f=-0.03) USER MOD Single : A 21 THR OG1 : rot -38:sc= 0.495 USER MOD Single : A 30 MET CE :methyl -144:sc= -1.02 (180deg=-2.58!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -6! K(o=-6!,f=-2.8) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -1.14 K(o=-1.1,f=-4.8!) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot -169:sc= 0.317 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0.026 USER MOD Single : A 66 TYR OH : rot 30:sc= -1.16 USER MOD Single : A 69 HIS : no HD1:sc= -1.68 K(o=-1.7,f=-0.49) USER MOD Single : A 71 HIS : no HD1:sc= -1.14 K(o=-1.1,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 14 -12.411 4.710 -4.949 1.00 0.00 N ATOM 2 CA TYR A 14 -11.355 5.125 -4.002 1.00 0.00 C ATOM 3 C TYR A 14 -9.967 4.601 -4.428 1.00 0.00 C ATOM 4 O TYR A 14 -8.955 5.289 -4.240 1.00 0.00 O ATOM 5 CB TYR A 14 -11.706 4.649 -2.565 1.00 0.00 C ATOM 6 CG TYR A 14 -10.668 5.053 -1.511 1.00 0.00 C ATOM 7 CD1 TYR A 14 -10.447 6.401 -1.212 1.00 0.00 C ATOM 8 CD2 TYR A 14 -9.883 4.103 -0.844 1.00 0.00 C ATOM 9 CE1 TYR A 14 -9.496 6.784 -0.291 1.00 0.00 C ATOM 10 CE2 TYR A 14 -8.925 4.484 0.074 1.00 0.00 C ATOM 11 CZ TYR A 14 -8.739 5.828 0.350 1.00 0.00 C ATOM 12 OH TYR A 14 -7.779 6.219 1.254 1.00 0.00 O ATOM 0 HA TYR A 14 -11.307 6.214 -4.011 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -12.676 5.059 -2.283 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -11.807 3.564 -2.566 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -11.033 7.157 -1.713 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -10.030 3.053 -1.052 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.345 7.831 -0.072 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.324 3.738 0.574 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.052 7.060 1.678 1.00 0.00 H new ATOM 22 N GLY A 15 -9.946 3.393 -5.009 1.00 0.00 N ATOM 23 CA GLY A 15 -8.699 2.767 -5.454 1.00 0.00 C ATOM 24 C GLY A 15 -8.066 3.488 -6.618 1.00 0.00 C ATOM 25 O GLY A 15 -6.841 3.575 -6.736 1.00 0.00 O ATOM 0 H GLY A 15 -10.780 2.832 -5.181 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.995 2.740 -4.623 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.898 1.733 -5.737 1.00 0.00 H new ATOM 29 N GLU A 16 -8.927 4.009 -7.471 1.00 0.00 N ATOM 30 CA GLU A 16 -8.547 4.789 -8.625 1.00 0.00 C ATOM 31 C GLU A 16 -8.021 6.156 -8.167 1.00 0.00 C ATOM 32 O GLU A 16 -6.994 6.619 -8.668 1.00 0.00 O ATOM 33 CB GLU A 16 -9.756 4.907 -9.581 1.00 0.00 C ATOM 34 CG GLU A 16 -10.087 3.612 -10.383 1.00 0.00 C ATOM 35 CD GLU A 16 -10.768 2.430 -9.637 1.00 0.00 C ATOM 36 OE1 GLU A 16 -10.957 2.475 -8.410 1.00 0.00 O ATOM 37 OE2 GLU A 16 -11.148 1.442 -10.309 1.00 0.00 O ATOM 0 H GLU A 16 -9.936 3.896 -7.375 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.742 4.300 -9.174 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -10.633 5.192 -9.000 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.565 5.715 -10.287 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.732 3.894 -11.216 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.156 3.241 -10.812 1.00 0.00 H new ATOM 44 N TYR A 17 -8.707 6.754 -7.159 1.00 0.00 N ATOM 45 CA TYR A 17 -8.316 8.056 -6.587 1.00 0.00 C ATOM 46 C TYR A 17 -6.896 7.998 -6.011 1.00 0.00 C ATOM 47 O TYR A 17 -6.053 8.832 -6.374 1.00 0.00 O ATOM 48 CB TYR A 17 -9.326 8.509 -5.479 1.00 0.00 C ATOM 49 CG TYR A 17 -8.759 9.576 -4.509 1.00 0.00 C ATOM 50 CD1 TYR A 17 -8.494 10.884 -4.938 1.00 0.00 C ATOM 51 CD2 TYR A 17 -8.424 9.249 -3.185 1.00 0.00 C ATOM 52 CE1 TYR A 17 -7.926 11.817 -4.085 1.00 0.00 C ATOM 53 CE2 TYR A 17 -7.851 10.179 -2.336 1.00 0.00 C ATOM 54 CZ TYR A 17 -7.606 11.461 -2.786 1.00 0.00 C ATOM 55 OH TYR A 17 -7.038 12.393 -1.935 1.00 0.00 O ATOM 0 H TYR A 17 -9.537 6.347 -6.728 1.00 0.00 H new ATOM 0 HA TYR A 17 -8.335 8.789 -7.394 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -10.221 8.907 -5.958 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -9.634 7.636 -4.903 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -8.737 11.170 -5.951 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.618 8.250 -2.822 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -7.733 12.821 -4.433 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -7.596 9.903 -1.324 1.00 0.00 H new ATOM 0 HH TYR A 17 -6.877 11.982 -1.060 1.00 0.00 H new ATOM 65 N VAL A 18 -6.627 6.984 -5.152 1.00 0.00 N ATOM 66 CA VAL A 18 -5.321 6.860 -4.481 1.00 0.00 C ATOM 67 C VAL A 18 -4.231 6.643 -5.527 1.00 0.00 C ATOM 68 O VAL A 18 -3.186 7.277 -5.458 1.00 0.00 O ATOM 69 CB VAL A 18 -5.264 5.731 -3.372 1.00 0.00 C ATOM 70 CG1 VAL A 18 -6.193 6.074 -2.188 1.00 0.00 C ATOM 71 CG2 VAL A 18 -5.592 4.339 -3.938 1.00 0.00 C ATOM 0 H VAL A 18 -7.294 6.250 -4.913 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.156 7.796 -3.947 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.237 5.695 -3.009 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.136 5.283 -1.440 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.881 7.018 -1.742 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.219 6.163 -2.545 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.540 3.600 -3.139 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -6.597 4.346 -4.361 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.873 4.084 -4.716 1.00 0.00 H new ATOM 81 N GLN A 19 -4.550 5.821 -6.551 1.00 0.00 N ATOM 82 CA GLN A 19 -3.617 5.494 -7.632 1.00 0.00 C ATOM 83 C GLN A 19 -3.155 6.766 -8.360 1.00 0.00 C ATOM 84 O GLN A 19 -1.954 6.983 -8.511 1.00 0.00 O ATOM 85 CB GLN A 19 -4.270 4.502 -8.634 1.00 0.00 C ATOM 86 CG GLN A 19 -3.330 4.025 -9.766 1.00 0.00 C ATOM 87 CD GLN A 19 -3.942 2.970 -10.690 1.00 0.00 C ATOM 88 OE1 GLN A 19 -4.782 2.173 -10.282 1.00 0.00 O ATOM 89 NE2 GLN A 19 -3.508 2.953 -11.944 1.00 0.00 N ATOM 0 H GLN A 19 -5.461 5.371 -6.644 1.00 0.00 H new ATOM 0 HA GLN A 19 -2.742 5.017 -7.192 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.627 3.631 -8.084 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.144 4.978 -9.080 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.034 4.887 -10.364 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.422 3.619 -9.321 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -2.809 3.630 -12.251 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -3.873 2.263 -12.601 1.00 0.00 H new ATOM 98 N GLN A 20 -4.114 7.647 -8.718 1.00 0.00 N ATOM 99 CA GLN A 20 -3.815 8.863 -9.510 1.00 0.00 C ATOM 100 C GLN A 20 -2.900 9.826 -8.717 1.00 0.00 C ATOM 101 O GLN A 20 -1.894 10.317 -9.242 1.00 0.00 O ATOM 102 CB GLN A 20 -5.111 9.615 -9.927 1.00 0.00 C ATOM 103 CG GLN A 20 -6.171 8.797 -10.696 1.00 0.00 C ATOM 104 CD GLN A 20 -5.607 7.897 -11.799 1.00 0.00 C ATOM 105 OE1 GLN A 20 -5.424 8.333 -12.929 1.00 0.00 O ATOM 106 NE2 GLN A 20 -5.367 6.624 -11.479 1.00 0.00 N ATOM 0 H GLN A 20 -5.098 7.541 -8.473 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.301 8.532 -10.413 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.577 10.014 -9.026 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.826 10.468 -10.544 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.719 8.178 -9.985 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.890 9.485 -11.140 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.532 6.298 -10.527 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.019 5.977 -12.187 1.00 0.00 H new ATOM 115 N THR A 21 -3.253 10.050 -7.433 1.00 0.00 N ATOM 116 CA THR A 21 -2.560 11.018 -6.553 1.00 0.00 C ATOM 117 C THR A 21 -1.435 10.343 -5.720 1.00 0.00 C ATOM 118 O THR A 21 -0.895 10.949 -4.787 1.00 0.00 O ATOM 119 CB THR A 21 -3.597 11.758 -5.629 1.00 0.00 C ATOM 120 OG1 THR A 21 -2.971 12.845 -4.918 1.00 0.00 O ATOM 121 CG2 THR A 21 -4.269 10.812 -4.625 1.00 0.00 C ATOM 0 H THR A 21 -4.026 9.566 -6.977 1.00 0.00 H new ATOM 0 HA THR A 21 -2.076 11.760 -7.188 1.00 0.00 H new ATOM 0 HB THR A 21 -4.370 12.151 -6.290 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.066 12.582 -4.650 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.975 11.373 -4.013 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.800 10.027 -5.164 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.510 10.363 -3.984 1.00 0.00 H new ATOM 129 N LEU A 22 -1.058 9.098 -6.083 1.00 0.00 N ATOM 130 CA LEU A 22 0.001 8.338 -5.375 1.00 0.00 C ATOM 131 C LEU A 22 1.391 8.972 -5.673 1.00 0.00 C ATOM 132 O LEU A 22 1.853 8.969 -6.821 1.00 0.00 O ATOM 133 CB LEU A 22 -0.029 6.813 -5.778 1.00 0.00 C ATOM 134 CG LEU A 22 0.104 5.764 -4.616 1.00 0.00 C ATOM 135 CD1 LEU A 22 1.282 6.076 -3.703 1.00 0.00 C ATOM 136 CD2 LEU A 22 -1.194 5.630 -3.799 1.00 0.00 C ATOM 0 H LEU A 22 -1.473 8.594 -6.867 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.185 8.393 -4.302 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.965 6.620 -6.303 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.778 6.635 -6.489 1.00 0.00 H new ATOM 0 HG LEU A 22 0.293 4.803 -5.094 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.338 5.327 -2.913 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.205 6.062 -4.283 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.147 7.062 -3.259 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.052 4.894 -3.008 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.446 6.594 -3.356 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.004 5.308 -4.453 1.00 0.00 H new ATOM 148 N GLN A 23 2.033 9.515 -4.632 1.00 0.00 N ATOM 149 CA GLN A 23 3.332 10.204 -4.741 1.00 0.00 C ATOM 150 C GLN A 23 4.501 9.198 -4.600 1.00 0.00 C ATOM 151 O GLN A 23 4.431 8.300 -3.745 1.00 0.00 O ATOM 152 CB GLN A 23 3.432 11.305 -3.655 1.00 0.00 C ATOM 153 CG GLN A 23 2.333 12.377 -3.732 1.00 0.00 C ATOM 154 CD GLN A 23 2.451 13.428 -2.630 1.00 0.00 C ATOM 155 OE1 GLN A 23 1.867 13.285 -1.551 1.00 0.00 O ATOM 156 NE2 GLN A 23 3.217 14.481 -2.891 1.00 0.00 N ATOM 0 H GLN A 23 1.666 9.490 -3.681 1.00 0.00 H new ATOM 0 HA GLN A 23 3.402 10.666 -5.726 1.00 0.00 H new ATOM 0 HB2 GLN A 23 3.394 10.834 -2.673 1.00 0.00 H new ATOM 0 HB3 GLN A 23 4.404 11.792 -3.738 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.380 12.869 -4.703 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.357 11.896 -3.665 1.00 0.00 H new ATOM 0 HE21 GLN A 23 3.682 14.562 -3.795 1.00 0.00 H new ATOM 0 HE22 GLN A 23 3.340 15.209 -2.187 1.00 0.00 H new ATOM 165 N PRO A 24 5.585 9.324 -5.447 1.00 0.00 N ATOM 166 CA PRO A 24 6.783 8.449 -5.377 1.00 0.00 C ATOM 167 C PRO A 24 7.547 8.572 -4.039 1.00 0.00 C ATOM 168 O PRO A 24 8.434 9.421 -3.891 1.00 0.00 O ATOM 169 CB PRO A 24 7.650 8.890 -6.600 1.00 0.00 C ATOM 170 CG PRO A 24 6.693 9.614 -7.496 1.00 0.00 C ATOM 171 CD PRO A 24 5.716 10.297 -6.566 1.00 0.00 C ATOM 0 HA PRO A 24 6.514 7.393 -5.417 1.00 0.00 H new ATOM 0 HB2 PRO A 24 8.472 9.537 -6.292 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.092 8.030 -7.104 1.00 0.00 H new ATOM 0 HG2 PRO A 24 7.212 10.339 -8.123 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.181 8.923 -8.166 1.00 0.00 H new ATOM 0 HD2 PRO A 24 6.092 11.260 -6.222 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.759 10.484 -7.053 1.00 0.00 H new ATOM 179 N GLY A 25 7.135 7.755 -3.047 1.00 0.00 N ATOM 180 CA GLY A 25 7.839 7.645 -1.770 1.00 0.00 C ATOM 181 C GLY A 25 7.055 8.331 -0.682 1.00 0.00 C ATOM 182 O GLY A 25 7.616 9.045 0.160 1.00 0.00 O ATOM 0 H GLY A 25 6.309 7.160 -3.116 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.985 6.595 -1.516 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.829 8.093 -1.853 1.00 0.00 H new ATOM 186 N MET A 26 5.727 8.135 -0.730 1.00 0.00 N ATOM 187 CA MET A 26 4.788 8.754 0.210 1.00 0.00 C ATOM 188 C MET A 26 4.405 7.773 1.322 1.00 0.00 C ATOM 189 O MET A 26 4.783 6.601 1.310 1.00 0.00 O ATOM 190 CB MET A 26 3.513 9.249 -0.525 1.00 0.00 C ATOM 191 CG MET A 26 2.561 8.139 -0.989 1.00 0.00 C ATOM 192 SD MET A 26 1.094 8.775 -1.833 1.00 0.00 S ATOM 193 CE MET A 26 0.441 9.945 -0.653 1.00 0.00 C ATOM 0 H MET A 26 5.277 7.540 -1.426 1.00 0.00 H new ATOM 0 HA MET A 26 5.286 9.614 0.659 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.968 9.921 0.137 1.00 0.00 H new ATOM 0 HB3 MET A 26 3.816 9.834 -1.393 1.00 0.00 H new ATOM 0 HG2 MET A 26 3.096 7.466 -1.659 1.00 0.00 H new ATOM 0 HG3 MET A 26 2.250 7.550 -0.126 1.00 0.00 H new ATOM 0 HE1 MET A 26 -0.594 10.176 -0.904 1.00 0.00 H new ATOM 0 HE2 MET A 26 0.485 9.515 0.348 1.00 0.00 H new ATOM 0 HE3 MET A 26 1.033 10.859 -0.681 1.00 0.00 H new ATOM 203 N ARG A 27 3.596 8.281 2.236 1.00 0.00 N ATOM 204 CA ARG A 27 3.129 7.581 3.428 1.00 0.00 C ATOM 205 C ARG A 27 1.745 6.985 3.145 1.00 0.00 C ATOM 206 O ARG A 27 0.809 7.719 2.785 1.00 0.00 O ATOM 207 CB ARG A 27 3.066 8.596 4.592 1.00 0.00 C ATOM 208 CG ARG A 27 2.628 8.040 5.956 1.00 0.00 C ATOM 209 CD ARG A 27 3.609 6.996 6.520 1.00 0.00 C ATOM 210 NE ARG A 27 3.534 6.922 7.990 1.00 0.00 N ATOM 211 CZ ARG A 27 4.389 7.526 8.839 1.00 0.00 C ATOM 212 NH1 ARG A 27 5.417 8.233 8.383 1.00 0.00 N ATOM 213 NH2 ARG A 27 4.203 7.420 10.147 1.00 0.00 N ATOM 0 H ARG A 27 3.230 9.231 2.168 1.00 0.00 H new ATOM 0 HA ARG A 27 3.805 6.770 3.698 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.052 9.047 4.707 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.380 9.396 4.312 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.534 8.863 6.665 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.641 7.588 5.859 1.00 0.00 H new ATOM 0 HD2 ARG A 27 3.386 6.018 6.094 1.00 0.00 H new ATOM 0 HD3 ARG A 27 4.625 7.250 6.219 1.00 0.00 H new ATOM 0 HE ARG A 27 2.777 6.372 8.396 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.568 8.324 7.378 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.056 8.685 9.038 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.415 6.883 10.508 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.848 7.876 10.792 1.00 0.00 H new ATOM 227 N VAL A 28 1.622 5.660 3.292 1.00 0.00 N ATOM 228 CA VAL A 28 0.352 4.944 3.099 1.00 0.00 C ATOM 229 C VAL A 28 -0.079 4.287 4.427 1.00 0.00 C ATOM 230 O VAL A 28 0.679 4.275 5.404 1.00 0.00 O ATOM 231 CB VAL A 28 0.423 3.871 1.933 1.00 0.00 C ATOM 232 CG1 VAL A 28 1.011 4.481 0.631 1.00 0.00 C ATOM 233 CG2 VAL A 28 1.184 2.589 2.354 1.00 0.00 C ATOM 0 H VAL A 28 2.400 5.052 3.548 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.396 5.676 2.794 1.00 0.00 H new ATOM 0 HB VAL A 28 -0.603 3.570 1.723 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.045 3.717 -0.146 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.382 5.308 0.300 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.019 4.847 0.824 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.204 1.887 1.520 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.205 2.848 2.635 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.679 2.129 3.204 1.00 0.00 H new ATOM 243 N ARG A 29 -1.296 3.753 4.431 1.00 0.00 N ATOM 244 CA ARG A 29 -1.948 3.150 5.597 1.00 0.00 C ATOM 245 C ARG A 29 -2.758 1.936 5.105 1.00 0.00 C ATOM 246 O ARG A 29 -3.322 1.969 4.006 1.00 0.00 O ATOM 247 CB ARG A 29 -2.887 4.190 6.274 1.00 0.00 C ATOM 248 CG ARG A 29 -3.577 3.698 7.566 1.00 0.00 C ATOM 249 CD ARG A 29 -2.613 3.575 8.754 1.00 0.00 C ATOM 250 NE ARG A 29 -2.154 4.897 9.239 1.00 0.00 N ATOM 251 CZ ARG A 29 -1.980 5.241 10.532 1.00 0.00 C ATOM 252 NH1 ARG A 29 -2.207 4.372 11.510 1.00 0.00 N ATOM 253 NH2 ARG A 29 -1.562 6.458 10.840 1.00 0.00 N ATOM 0 H ARG A 29 -1.879 3.725 3.595 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.208 2.835 6.332 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.308 5.084 6.506 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -3.655 4.485 5.559 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.380 4.387 7.827 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.038 2.728 7.378 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.107 3.043 9.567 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.750 2.978 8.460 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.952 5.608 8.536 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.518 3.426 11.290 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.070 4.650 12.482 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.372 7.134 10.101 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.430 6.720 11.817 1.00 0.00 H new ATOM 267 N MET A 30 -2.796 0.866 5.905 1.00 0.00 N ATOM 268 CA MET A 30 -3.572 -0.343 5.581 1.00 0.00 C ATOM 269 C MET A 30 -5.005 -0.187 6.120 1.00 0.00 C ATOM 270 O MET A 30 -5.183 0.112 7.304 1.00 0.00 O ATOM 271 CB MET A 30 -2.885 -1.598 6.189 1.00 0.00 C ATOM 272 CG MET A 30 -3.379 -2.953 5.649 1.00 0.00 C ATOM 273 SD MET A 30 -2.557 -3.494 4.118 1.00 0.00 S ATOM 274 CE MET A 30 -3.319 -2.503 2.831 1.00 0.00 C ATOM 0 H MET A 30 -2.294 0.810 6.791 1.00 0.00 H new ATOM 0 HA MET A 30 -3.614 -0.472 4.500 1.00 0.00 H new ATOM 0 HB2 MET A 30 -1.812 -1.525 6.011 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.030 -1.583 7.269 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.229 -3.713 6.416 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.452 -2.890 5.468 1.00 0.00 H new ATOM 0 HE1 MET A 30 -3.419 -3.099 1.924 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.305 -2.175 3.160 1.00 0.00 H new ATOM 0 HE3 MET A 30 -2.697 -1.632 2.626 1.00 0.00 H new ATOM 284 N LEU A 31 -6.026 -0.351 5.249 1.00 0.00 N ATOM 285 CA LEU A 31 -7.450 -0.267 5.660 1.00 0.00 C ATOM 286 C LEU A 31 -8.093 -1.663 5.716 1.00 0.00 C ATOM 287 O LEU A 31 -9.198 -1.816 6.244 1.00 0.00 O ATOM 288 CB LEU A 31 -8.247 0.721 4.731 1.00 0.00 C ATOM 289 CG LEU A 31 -8.424 0.343 3.214 1.00 0.00 C ATOM 290 CD1 LEU A 31 -9.615 -0.615 2.953 1.00 0.00 C ATOM 291 CD2 LEU A 31 -8.542 1.598 2.321 1.00 0.00 C ATOM 0 H LEU A 31 -5.892 -0.542 4.256 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.492 0.141 6.670 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -9.241 0.850 5.159 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.752 1.691 4.776 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.516 -0.196 2.944 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -9.679 -0.834 1.887 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -9.464 -1.542 3.506 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -10.541 -0.143 3.283 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.663 1.295 1.281 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.407 2.185 2.631 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.640 2.201 2.420 1.00 0.00 H new ATOM 303 N ASP A 32 -7.378 -2.687 5.209 1.00 0.00 N ATOM 304 CA ASP A 32 -7.897 -4.070 5.107 1.00 0.00 C ATOM 305 C ASP A 32 -6.943 -5.050 5.809 1.00 0.00 C ATOM 306 O ASP A 32 -5.761 -4.761 5.974 1.00 0.00 O ATOM 307 CB ASP A 32 -8.088 -4.465 3.620 1.00 0.00 C ATOM 308 CG ASP A 32 -8.786 -5.829 3.440 1.00 0.00 C ATOM 309 OD1 ASP A 32 -10.003 -5.919 3.705 1.00 0.00 O ATOM 310 OD2 ASP A 32 -8.125 -6.813 3.051 1.00 0.00 O ATOM 0 H ASP A 32 -6.426 -2.581 4.859 1.00 0.00 H new ATOM 0 HA ASP A 32 -8.867 -4.118 5.603 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -8.674 -3.695 3.118 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -7.115 -4.494 3.130 1.00 0.00 H new ATOM 315 N ASP A 33 -7.471 -6.204 6.233 1.00 0.00 N ATOM 316 CA ASP A 33 -6.698 -7.227 6.956 1.00 0.00 C ATOM 317 C ASP A 33 -6.016 -8.171 5.950 1.00 0.00 C ATOM 318 O ASP A 33 -6.676 -8.809 5.124 1.00 0.00 O ATOM 319 CB ASP A 33 -7.602 -7.997 7.967 1.00 0.00 C ATOM 320 CG ASP A 33 -8.771 -8.768 7.326 1.00 0.00 C ATOM 321 OD1 ASP A 33 -9.787 -8.137 6.970 1.00 0.00 O ATOM 322 OD2 ASP A 33 -8.681 -10.007 7.175 1.00 0.00 O ATOM 0 H ASP A 33 -8.448 -6.458 6.085 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.918 -6.741 7.542 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -6.983 -8.700 8.525 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.005 -7.286 8.688 1.00 0.00 H new ATOM 327 N TYR A 34 -4.683 -8.232 6.026 1.00 0.00 N ATOM 328 CA TYR A 34 -3.825 -8.992 5.093 1.00 0.00 C ATOM 329 C TYR A 34 -3.180 -10.207 5.774 1.00 0.00 C ATOM 330 O TYR A 34 -3.329 -10.419 6.983 1.00 0.00 O ATOM 331 CB TYR A 34 -2.742 -8.059 4.469 1.00 0.00 C ATOM 332 CG TYR A 34 -3.204 -7.363 3.194 1.00 0.00 C ATOM 333 CD1 TYR A 34 -4.173 -6.359 3.227 1.00 0.00 C ATOM 334 CD2 TYR A 34 -2.682 -7.728 1.953 1.00 0.00 C ATOM 335 CE1 TYR A 34 -4.603 -5.750 2.068 1.00 0.00 C ATOM 336 CE2 TYR A 34 -3.112 -7.125 0.796 1.00 0.00 C ATOM 337 CZ TYR A 34 -4.067 -6.135 0.858 1.00 0.00 C ATOM 338 OH TYR A 34 -4.489 -5.530 -0.300 1.00 0.00 O ATOM 0 H TYR A 34 -4.153 -7.747 6.750 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.459 -9.373 4.292 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -2.456 -7.305 5.203 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.850 -8.646 4.251 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -4.592 -6.055 4.175 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -1.927 -8.498 1.901 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -5.355 -4.976 2.108 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -2.703 -7.426 -0.157 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.976 -4.708 -0.081 1.00 0.00 H new ATOM 348 N GLU A 35 -2.503 -11.009 4.933 1.00 0.00 N ATOM 349 CA GLU A 35 -1.766 -12.234 5.321 1.00 0.00 C ATOM 350 C GLU A 35 -0.811 -11.966 6.506 1.00 0.00 C ATOM 351 O GLU A 35 -0.855 -12.642 7.540 1.00 0.00 O ATOM 352 CB GLU A 35 -0.938 -12.734 4.092 1.00 0.00 C ATOM 353 CG GLU A 35 -1.689 -12.738 2.740 1.00 0.00 C ATOM 354 CD GLU A 35 -2.862 -13.728 2.671 1.00 0.00 C ATOM 355 OE1 GLU A 35 -2.631 -14.924 2.392 1.00 0.00 O ATOM 356 OE2 GLU A 35 -4.023 -13.322 2.902 1.00 0.00 O ATOM 0 H GLU A 35 -2.450 -10.820 3.932 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.487 -12.989 5.633 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.052 -12.107 3.994 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.591 -13.746 4.298 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.064 -11.734 2.543 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.982 -12.975 1.945 1.00 0.00 H new ATOM 363 N GLU A 36 0.027 -10.937 6.324 1.00 0.00 N ATOM 364 CA GLU A 36 1.108 -10.567 7.261 1.00 0.00 C ATOM 365 C GLU A 36 0.894 -9.162 7.856 1.00 0.00 C ATOM 366 O GLU A 36 1.474 -8.814 8.893 1.00 0.00 O ATOM 367 CB GLU A 36 2.453 -10.653 6.499 1.00 0.00 C ATOM 368 CG GLU A 36 2.518 -9.809 5.203 1.00 0.00 C ATOM 369 CD GLU A 36 3.767 -10.099 4.360 1.00 0.00 C ATOM 370 OE1 GLU A 36 3.968 -11.272 3.979 1.00 0.00 O ATOM 371 OE2 GLU A 36 4.550 -9.175 4.073 1.00 0.00 O ATOM 0 H GLU A 36 -0.024 -10.325 5.510 1.00 0.00 H new ATOM 0 HA GLU A 36 1.110 -11.258 8.104 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.254 -10.332 7.166 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.646 -11.696 6.247 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.629 -10.005 4.604 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.500 -8.751 5.464 1.00 0.00 H new ATOM 378 N ILE A 37 0.058 -8.366 7.178 1.00 0.00 N ATOM 379 CA ILE A 37 -0.232 -6.962 7.534 1.00 0.00 C ATOM 380 C ILE A 37 -1.634 -6.886 8.179 1.00 0.00 C ATOM 381 O ILE A 37 -2.521 -7.659 7.818 1.00 0.00 O ATOM 382 CB ILE A 37 -0.176 -6.057 6.245 1.00 0.00 C ATOM 383 CG1 ILE A 37 1.151 -6.291 5.429 1.00 0.00 C ATOM 384 CG2 ILE A 37 -0.350 -4.561 6.583 1.00 0.00 C ATOM 385 CD1 ILE A 37 0.958 -6.314 3.921 1.00 0.00 C ATOM 0 H ILE A 37 -0.448 -8.681 6.350 1.00 0.00 H new ATOM 0 HA ILE A 37 0.514 -6.601 8.242 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.016 -6.355 5.617 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.863 -5.505 5.681 1.00 0.00 H new ATOM 0 HG13 ILE A 37 1.595 -7.236 5.742 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.305 -3.973 5.666 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.315 -4.407 7.066 1.00 0.00 H new ATOM 0 HG23 ILE A 37 0.447 -4.245 7.256 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.919 -6.480 3.434 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.272 -7.118 3.654 1.00 0.00 H new ATOM 0 HD13 ILE A 37 0.544 -5.361 3.593 1.00 0.00 H new ATOM 397 N SER A 38 -1.820 -5.987 9.144 1.00 0.00 N ATOM 398 CA SER A 38 -3.129 -5.758 9.786 1.00 0.00 C ATOM 399 C SER A 38 -3.663 -4.376 9.372 1.00 0.00 C ATOM 400 O SER A 38 -2.877 -3.469 9.064 1.00 0.00 O ATOM 401 CB SER A 38 -2.978 -5.846 11.319 1.00 0.00 C ATOM 402 OG SER A 38 -2.322 -7.042 11.699 1.00 0.00 O ATOM 0 H SER A 38 -1.074 -5.394 9.508 1.00 0.00 H new ATOM 0 HA SER A 38 -3.838 -6.521 9.464 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.414 -4.987 11.682 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.961 -5.802 11.787 1.00 0.00 H new ATOM 0 HG SER A 38 -2.237 -7.073 12.675 1.00 0.00 H new ATOM 408 N ALA A 39 -4.999 -4.204 9.354 1.00 0.00 N ATOM 409 CA ALA A 39 -5.601 -2.891 9.079 1.00 0.00 C ATOM 410 C ALA A 39 -5.256 -1.934 10.233 1.00 0.00 C ATOM 411 O ALA A 39 -5.695 -2.155 11.372 1.00 0.00 O ATOM 412 CB ALA A 39 -7.120 -3.027 8.916 1.00 0.00 C ATOM 0 H ALA A 39 -5.673 -4.950 9.525 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.201 -2.488 8.148 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.553 -2.048 8.713 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -7.338 -3.700 8.086 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.550 -3.431 9.833 1.00 0.00 H new ATOM 418 N GLY A 40 -4.451 -0.897 9.936 1.00 0.00 N ATOM 419 CA GLY A 40 -4.013 0.066 10.949 1.00 0.00 C ATOM 420 C GLY A 40 -2.544 0.458 10.828 1.00 0.00 C ATOM 421 O GLY A 40 -2.178 1.573 11.209 1.00 0.00 O ATOM 0 H GLY A 40 -4.093 -0.709 8.999 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.627 0.964 10.874 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.187 -0.357 11.939 1.00 0.00 H new ATOM 425 N ASP A 41 -1.683 -0.449 10.305 1.00 0.00 N ATOM 426 CA ASP A 41 -0.224 -0.171 10.184 1.00 0.00 C ATOM 427 C ASP A 41 0.126 0.472 8.839 1.00 0.00 C ATOM 428 O ASP A 41 -0.655 0.425 7.885 1.00 0.00 O ATOM 429 CB ASP A 41 0.657 -1.406 10.505 1.00 0.00 C ATOM 430 CG ASP A 41 0.580 -2.541 9.485 1.00 0.00 C ATOM 431 OD1 ASP A 41 1.288 -2.478 8.454 1.00 0.00 O ATOM 432 OD2 ASP A 41 -0.145 -3.527 9.743 1.00 0.00 O ATOM 0 H ASP A 41 -1.965 -1.368 9.964 1.00 0.00 H new ATOM 0 HA ASP A 41 0.014 0.563 10.954 1.00 0.00 H new ATOM 0 HB2 ASP A 41 1.694 -1.081 10.586 1.00 0.00 H new ATOM 0 HB3 ASP A 41 0.367 -1.795 11.481 1.00 0.00 H new ATOM 437 N GLU A 42 1.305 1.114 8.800 1.00 0.00 N ATOM 438 CA GLU A 42 1.690 2.061 7.741 1.00 0.00 C ATOM 439 C GLU A 42 2.779 1.481 6.833 1.00 0.00 C ATOM 440 O GLU A 42 3.500 0.545 7.205 1.00 0.00 O ATOM 441 CB GLU A 42 2.189 3.370 8.398 1.00 0.00 C ATOM 442 CG GLU A 42 1.196 3.975 9.400 1.00 0.00 C ATOM 443 CD GLU A 42 1.767 5.178 10.157 1.00 0.00 C ATOM 444 OE1 GLU A 42 2.706 4.988 10.956 1.00 0.00 O ATOM 445 OE2 GLU A 42 1.313 6.318 9.936 1.00 0.00 O ATOM 0 H GLU A 42 2.026 0.989 9.511 1.00 0.00 H new ATOM 0 HA GLU A 42 0.818 2.260 7.118 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.132 3.174 8.908 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.395 4.102 7.617 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.294 4.281 8.870 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.900 3.209 10.117 1.00 0.00 H new ATOM 452 N GLY A 43 2.885 2.069 5.639 1.00 0.00 N ATOM 453 CA GLY A 43 3.874 1.685 4.643 1.00 0.00 C ATOM 454 C GLY A 43 4.424 2.892 3.914 1.00 0.00 C ATOM 455 O GLY A 43 4.057 4.036 4.226 1.00 0.00 O ATOM 0 H GLY A 43 2.278 2.832 5.339 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.690 1.148 5.127 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.422 1.000 3.926 1.00 0.00 H new ATOM 459 N GLU A 44 5.283 2.639 2.921 1.00 0.00 N ATOM 460 CA GLU A 44 5.810 3.680 2.035 1.00 0.00 C ATOM 461 C GLU A 44 5.723 3.186 0.596 1.00 0.00 C ATOM 462 O GLU A 44 5.990 2.008 0.331 1.00 0.00 O ATOM 463 CB GLU A 44 7.277 4.049 2.381 1.00 0.00 C ATOM 464 CG GLU A 44 7.835 5.226 1.552 1.00 0.00 C ATOM 465 CD GLU A 44 9.286 5.584 1.900 1.00 0.00 C ATOM 466 OE1 GLU A 44 10.212 5.020 1.269 1.00 0.00 O ATOM 467 OE2 GLU A 44 9.505 6.438 2.796 1.00 0.00 O ATOM 0 H GLU A 44 5.633 1.704 2.709 1.00 0.00 H new ATOM 0 HA GLU A 44 5.212 4.582 2.167 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.339 4.301 3.440 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.909 3.175 2.224 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.775 4.975 0.493 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.205 6.102 1.709 1.00 0.00 H new ATOM 474 N PHE A 45 5.360 4.089 -0.328 1.00 0.00 N ATOM 475 CA PHE A 45 5.259 3.770 -1.749 1.00 0.00 C ATOM 476 C PHE A 45 6.654 3.596 -2.353 1.00 0.00 C ATOM 477 O PHE A 45 7.478 4.507 -2.287 1.00 0.00 O ATOM 478 CB PHE A 45 4.483 4.869 -2.487 1.00 0.00 C ATOM 479 CG PHE A 45 4.366 4.631 -3.988 1.00 0.00 C ATOM 480 CD1 PHE A 45 3.574 3.607 -4.489 1.00 0.00 C ATOM 481 CD2 PHE A 45 5.035 5.442 -4.893 1.00 0.00 C ATOM 482 CE1 PHE A 45 3.451 3.418 -5.844 1.00 0.00 C ATOM 483 CE2 PHE A 45 4.915 5.249 -6.254 1.00 0.00 C ATOM 484 CZ PHE A 45 4.125 4.236 -6.728 1.00 0.00 C ATOM 0 H PHE A 45 5.130 5.057 -0.105 1.00 0.00 H new ATOM 0 HA PHE A 45 4.716 2.832 -1.861 1.00 0.00 H new ATOM 0 HB2 PHE A 45 3.483 4.945 -2.061 1.00 0.00 H new ATOM 0 HB3 PHE A 45 4.975 5.826 -2.317 1.00 0.00 H new ATOM 0 HD1 PHE A 45 3.050 2.953 -3.808 1.00 0.00 H new ATOM 0 HD2 PHE A 45 5.662 6.240 -4.525 1.00 0.00 H new ATOM 0 HE1 PHE A 45 2.823 2.624 -6.220 1.00 0.00 H new ATOM 0 HE2 PHE A 45 5.442 5.894 -6.942 1.00 0.00 H new ATOM 0 HZ PHE A 45 4.029 4.077 -7.792 1.00 0.00 H new ATOM 494 N ARG A 46 6.910 2.414 -2.930 1.00 0.00 N ATOM 495 CA ARG A 46 8.226 2.078 -3.503 1.00 0.00 C ATOM 496 C ARG A 46 8.124 2.057 -5.040 1.00 0.00 C ATOM 497 O ARG A 46 8.941 2.665 -5.736 1.00 0.00 O ATOM 498 CB ARG A 46 8.708 0.702 -2.955 1.00 0.00 C ATOM 499 CG ARG A 46 8.427 0.460 -1.452 1.00 0.00 C ATOM 500 CD ARG A 46 9.079 1.503 -0.525 1.00 0.00 C ATOM 501 NE ARG A 46 10.553 1.405 -0.504 1.00 0.00 N ATOM 502 CZ ARG A 46 11.332 1.610 0.576 1.00 0.00 C ATOM 503 NH1 ARG A 46 10.813 1.981 1.744 1.00 0.00 N ATOM 504 NH2 ARG A 46 12.640 1.452 0.474 1.00 0.00 N ATOM 0 H ARG A 46 6.219 1.668 -3.014 1.00 0.00 H new ATOM 0 HA ARG A 46 8.958 2.832 -3.213 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.228 -0.089 -3.531 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.781 0.615 -3.127 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.349 0.464 -1.288 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.788 -0.532 -1.179 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.790 2.503 -0.850 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.696 1.373 0.487 1.00 0.00 H new ATOM 0 HE ARG A 46 11.019 1.162 -1.378 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.806 2.116 1.835 1.00 0.00 H new ATOM 0 HH12 ARG A 46 11.422 2.130 2.548 1.00 0.00 H new ATOM 0 HH21 ARG A 46 13.052 1.177 -0.417 1.00 0.00 H new ATOM 0 HH22 ARG A 46 13.237 1.605 1.287 1.00 0.00 H new ATOM 518 N GLN A 47 7.081 1.368 -5.540 1.00 0.00 N ATOM 519 CA GLN A 47 6.789 1.240 -6.984 1.00 0.00 C ATOM 520 C GLN A 47 5.363 0.690 -7.175 1.00 0.00 C ATOM 521 O GLN A 47 4.852 -0.048 -6.317 1.00 0.00 O ATOM 522 CB GLN A 47 7.827 0.319 -7.719 1.00 0.00 C ATOM 523 CG GLN A 47 7.777 -1.191 -7.357 1.00 0.00 C ATOM 524 CD GLN A 47 8.216 -1.518 -5.928 1.00 0.00 C ATOM 525 OE1 GLN A 47 9.383 -1.805 -5.671 1.00 0.00 O ATOM 526 NE2 GLN A 47 7.290 -1.439 -4.980 1.00 0.00 N ATOM 0 H GLN A 47 6.409 0.879 -4.948 1.00 0.00 H new ATOM 0 HA GLN A 47 6.867 2.232 -7.429 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.674 0.419 -8.794 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.829 0.691 -7.503 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.759 -1.552 -7.502 1.00 0.00 H new ATOM 0 HG3 GLN A 47 8.412 -1.739 -8.053 1.00 0.00 H new ATOM 0 HE21 GLN A 47 6.329 -1.198 -5.224 1.00 0.00 H new ATOM 0 HE22 GLN A 47 7.539 -1.619 -4.007 1.00 0.00 H new ATOM 535 N SER A 48 4.739 1.058 -8.300 1.00 0.00 N ATOM 536 CA SER A 48 3.370 0.653 -8.658 1.00 0.00 C ATOM 537 C SER A 48 3.361 -0.167 -9.946 1.00 0.00 C ATOM 538 O SER A 48 4.399 -0.387 -10.575 1.00 0.00 O ATOM 539 CB SER A 48 2.504 1.915 -8.858 1.00 0.00 C ATOM 540 OG SER A 48 3.111 2.817 -9.762 1.00 0.00 O ATOM 0 H SER A 48 5.177 1.656 -9.001 1.00 0.00 H new ATOM 0 HA SER A 48 2.969 0.039 -7.852 1.00 0.00 H new ATOM 0 HB2 SER A 48 1.521 1.629 -9.232 1.00 0.00 H new ATOM 0 HB3 SER A 48 2.349 2.408 -7.898 1.00 0.00 H new ATOM 0 HG SER A 48 2.540 3.606 -9.870 1.00 0.00 H new ATOM 546 N ASN A 49 2.158 -0.606 -10.321 1.00 0.00 N ATOM 547 CA ASN A 49 1.872 -1.195 -11.629 1.00 0.00 C ATOM 548 C ASN A 49 0.632 -0.475 -12.185 1.00 0.00 C ATOM 549 O ASN A 49 -0.420 -0.475 -11.535 1.00 0.00 O ATOM 550 CB ASN A 49 1.645 -2.721 -11.509 1.00 0.00 C ATOM 551 CG ASN A 49 2.835 -3.471 -10.898 1.00 0.00 C ATOM 552 OD1 ASN A 49 3.775 -3.846 -11.598 1.00 0.00 O ATOM 553 ND2 ASN A 49 2.793 -3.712 -9.591 1.00 0.00 N ATOM 0 H ASN A 49 1.341 -0.561 -9.712 1.00 0.00 H new ATOM 0 HA ASN A 49 2.715 -1.067 -12.308 1.00 0.00 H new ATOM 0 HB2 ASN A 49 0.760 -2.902 -10.899 1.00 0.00 H new ATOM 0 HB3 ASN A 49 1.438 -3.128 -12.499 1.00 0.00 H new ATOM 0 HD21 ASN A 49 3.554 -4.221 -9.142 1.00 0.00 H new ATOM 0 HD22 ASN A 49 2.000 -3.388 -9.038 1.00 0.00 H new ATOM 600 N PRO A 53 -3.550 -4.072 -10.525 1.00 0.00 N ATOM 601 CA PRO A 53 -3.961 -3.491 -9.219 1.00 0.00 C ATOM 602 C PRO A 53 -3.082 -3.786 -7.943 1.00 0.00 C ATOM 603 O PRO A 53 -3.099 -2.950 -7.027 1.00 0.00 O ATOM 604 CB PRO A 53 -5.430 -3.969 -9.040 1.00 0.00 C ATOM 605 CG PRO A 53 -5.564 -5.162 -9.936 1.00 0.00 C ATOM 606 CD PRO A 53 -4.646 -4.894 -11.113 1.00 0.00 C ATOM 0 HA PRO A 53 -3.826 -2.411 -9.275 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -5.636 -4.230 -8.002 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -6.136 -3.186 -9.318 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -5.278 -6.076 -9.416 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -6.595 -5.291 -10.265 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.265 -5.820 -11.543 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -5.163 -4.361 -11.911 1.00 0.00 H new ATOM 614 N PRO A 54 -2.339 -4.940 -7.789 1.00 0.00 N ATOM 615 CA PRO A 54 -1.397 -5.093 -6.654 1.00 0.00 C ATOM 616 C PRO A 54 -0.165 -4.154 -6.786 1.00 0.00 C ATOM 617 O PRO A 54 0.700 -4.341 -7.648 1.00 0.00 O ATOM 618 CB PRO A 54 -1.018 -6.595 -6.682 1.00 0.00 C ATOM 619 CG PRO A 54 -1.224 -7.004 -8.107 1.00 0.00 C ATOM 620 CD PRO A 54 -2.392 -6.179 -8.603 1.00 0.00 C ATOM 0 HA PRO A 54 -1.838 -4.805 -5.700 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.015 -6.750 -6.369 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -1.646 -7.176 -6.007 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.330 -6.815 -8.702 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -1.438 -8.070 -8.182 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -2.301 -5.960 -9.667 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -3.337 -6.705 -8.466 1.00 0.00 H new ATOM 628 N VAL A 55 -0.164 -3.082 -5.969 1.00 0.00 N ATOM 629 CA VAL A 55 0.998 -2.194 -5.765 1.00 0.00 C ATOM 630 C VAL A 55 1.863 -2.720 -4.605 1.00 0.00 C ATOM 631 O VAL A 55 1.340 -3.194 -3.587 1.00 0.00 O ATOM 632 CB VAL A 55 0.555 -0.705 -5.482 1.00 0.00 C ATOM 633 CG1 VAL A 55 -0.492 -0.617 -4.346 1.00 0.00 C ATOM 634 CG2 VAL A 55 1.776 0.210 -5.185 1.00 0.00 C ATOM 0 H VAL A 55 -0.981 -2.805 -5.425 1.00 0.00 H new ATOM 0 HA VAL A 55 1.583 -2.194 -6.685 1.00 0.00 H new ATOM 0 HB VAL A 55 0.079 -0.342 -6.393 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.768 0.425 -4.185 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -1.378 -1.188 -4.623 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -0.069 -1.026 -3.429 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.431 1.227 -4.995 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.306 -0.163 -4.308 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.449 0.209 -6.043 1.00 0.00 H new ATOM 644 N GLN A 56 3.191 -2.665 -4.787 1.00 0.00 N ATOM 645 CA GLN A 56 4.152 -3.096 -3.770 1.00 0.00 C ATOM 646 C GLN A 56 4.564 -1.882 -2.900 1.00 0.00 C ATOM 647 O GLN A 56 5.025 -0.851 -3.412 1.00 0.00 O ATOM 648 CB GLN A 56 5.398 -3.761 -4.419 1.00 0.00 C ATOM 649 CG GLN A 56 5.172 -5.098 -5.157 1.00 0.00 C ATOM 650 CD GLN A 56 4.350 -4.985 -6.446 1.00 0.00 C ATOM 651 OE1 GLN A 56 4.887 -4.730 -7.521 1.00 0.00 O ATOM 652 NE2 GLN A 56 3.043 -5.179 -6.344 1.00 0.00 N ATOM 0 H GLN A 56 3.625 -2.320 -5.643 1.00 0.00 H new ATOM 0 HA GLN A 56 3.678 -3.845 -3.136 1.00 0.00 H new ATOM 0 HB2 GLN A 56 5.831 -3.053 -5.125 1.00 0.00 H new ATOM 0 HB3 GLN A 56 6.140 -3.926 -3.638 1.00 0.00 H new ATOM 0 HG2 GLN A 56 6.142 -5.534 -5.397 1.00 0.00 H new ATOM 0 HG3 GLN A 56 4.670 -5.790 -4.481 1.00 0.00 H new ATOM 0 HE21 GLN A 56 2.628 -5.389 -5.436 1.00 0.00 H new ATOM 0 HE22 GLN A 56 2.452 -5.118 -7.173 1.00 0.00 H new ATOM 661 N VAL A 57 4.371 -2.028 -1.586 1.00 0.00 N ATOM 662 CA VAL A 57 4.673 -0.999 -0.566 1.00 0.00 C ATOM 663 C VAL A 57 5.403 -1.667 0.601 1.00 0.00 C ATOM 664 O VAL A 57 5.095 -2.807 0.955 1.00 0.00 O ATOM 665 CB VAL A 57 3.362 -0.273 -0.043 1.00 0.00 C ATOM 666 CG1 VAL A 57 3.060 1.018 -0.829 1.00 0.00 C ATOM 667 CG2 VAL A 57 2.147 -1.220 -0.091 1.00 0.00 C ATOM 0 H VAL A 57 3.991 -2.885 -1.184 1.00 0.00 H new ATOM 0 HA VAL A 57 5.300 -0.234 -1.023 1.00 0.00 H new ATOM 0 HB VAL A 57 3.551 0.006 0.994 1.00 0.00 H new ATOM 0 HG11 VAL A 57 2.154 1.480 -0.436 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.895 1.711 -0.725 1.00 0.00 H new ATOM 0 HG13 VAL A 57 2.917 0.777 -1.882 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.263 -0.696 0.273 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.979 -1.545 -1.118 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.338 -2.089 0.538 1.00 0.00 H new ATOM 677 N PHE A 58 6.383 -0.949 1.174 1.00 0.00 N ATOM 678 CA PHE A 58 7.207 -1.449 2.288 1.00 0.00 C ATOM 679 C PHE A 58 6.474 -1.191 3.609 1.00 0.00 C ATOM 680 O PHE A 58 6.382 -0.042 4.050 1.00 0.00 O ATOM 681 CB PHE A 58 8.591 -0.741 2.274 1.00 0.00 C ATOM 682 CG PHE A 58 9.610 -1.249 3.298 1.00 0.00 C ATOM 683 CD1 PHE A 58 10.491 -2.280 2.978 1.00 0.00 C ATOM 684 CD2 PHE A 58 9.699 -0.686 4.576 1.00 0.00 C ATOM 685 CE1 PHE A 58 11.425 -2.727 3.893 1.00 0.00 C ATOM 686 CE2 PHE A 58 10.631 -1.136 5.490 1.00 0.00 C ATOM 687 CZ PHE A 58 11.494 -2.157 5.149 1.00 0.00 C ATOM 0 H PHE A 58 6.627 -0.004 0.878 1.00 0.00 H new ATOM 0 HA PHE A 58 7.371 -2.521 2.180 1.00 0.00 H new ATOM 0 HB2 PHE A 58 9.022 -0.846 1.278 1.00 0.00 H new ATOM 0 HB3 PHE A 58 8.435 0.324 2.443 1.00 0.00 H new ATOM 0 HD1 PHE A 58 10.443 -2.736 2.000 1.00 0.00 H new ATOM 0 HD2 PHE A 58 9.028 0.114 4.852 1.00 0.00 H new ATOM 0 HE1 PHE A 58 12.103 -3.524 3.625 1.00 0.00 H new ATOM 0 HE2 PHE A 58 10.684 -0.689 6.472 1.00 0.00 H new ATOM 0 HZ PHE A 58 12.223 -2.510 5.864 1.00 0.00 H new ATOM 697 N TRP A 59 5.959 -2.263 4.219 1.00 0.00 N ATOM 698 CA TRP A 59 5.239 -2.207 5.504 1.00 0.00 C ATOM 699 C TRP A 59 6.214 -2.408 6.662 1.00 0.00 C ATOM 700 O TRP A 59 6.974 -3.382 6.679 1.00 0.00 O ATOM 701 CB TRP A 59 4.129 -3.281 5.535 1.00 0.00 C ATOM 702 CG TRP A 59 3.144 -3.113 4.416 1.00 0.00 C ATOM 703 CD1 TRP A 59 3.165 -3.734 3.201 1.00 0.00 C ATOM 704 CD2 TRP A 59 2.029 -2.224 4.402 1.00 0.00 C ATOM 705 NE1 TRP A 59 2.110 -3.306 2.446 1.00 0.00 N ATOM 706 CE2 TRP A 59 1.402 -2.362 3.163 1.00 0.00 C ATOM 707 CE3 TRP A 59 1.505 -1.322 5.330 1.00 0.00 C ATOM 708 CZ2 TRP A 59 0.264 -1.629 2.823 1.00 0.00 C ATOM 709 CZ3 TRP A 59 0.386 -0.595 4.997 1.00 0.00 C ATOM 710 CH2 TRP A 59 -0.224 -0.747 3.749 1.00 0.00 C ATOM 0 H TRP A 59 6.029 -3.205 3.834 1.00 0.00 H new ATOM 0 HA TRP A 59 4.776 -1.226 5.610 1.00 0.00 H new ATOM 0 HB2 TRP A 59 4.582 -4.270 5.472 1.00 0.00 H new ATOM 0 HB3 TRP A 59 3.604 -3.231 6.489 1.00 0.00 H new ATOM 0 HD1 TRP A 59 3.904 -4.455 2.884 1.00 0.00 H new ATOM 0 HE1 TRP A 59 1.882 -3.631 1.506 1.00 0.00 H new ATOM 0 HE3 TRP A 59 1.972 -1.197 6.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -0.215 -1.753 1.863 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -0.027 0.103 5.710 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -1.097 -0.157 3.511 1.00 0.00 H new ATOM 721 N GLN A 60 6.179 -1.475 7.621 1.00 0.00 N ATOM 722 CA GLN A 60 7.036 -1.515 8.821 1.00 0.00 C ATOM 723 C GLN A 60 6.637 -2.660 9.780 1.00 0.00 C ATOM 724 O GLN A 60 7.449 -3.081 10.612 1.00 0.00 O ATOM 725 CB GLN A 60 7.066 -0.118 9.532 1.00 0.00 C ATOM 726 CG GLN A 60 5.722 0.647 9.639 1.00 0.00 C ATOM 727 CD GLN A 60 4.647 -0.047 10.471 1.00 0.00 C ATOM 728 OE1 GLN A 60 3.811 -0.779 9.946 1.00 0.00 O ATOM 729 NE2 GLN A 60 4.705 0.133 11.776 1.00 0.00 N ATOM 0 H GLN A 60 5.556 -0.668 7.590 1.00 0.00 H new ATOM 0 HA GLN A 60 8.053 -1.735 8.498 1.00 0.00 H new ATOM 0 HB2 GLN A 60 7.456 -0.259 10.540 1.00 0.00 H new ATOM 0 HB3 GLN A 60 7.776 0.517 9.001 1.00 0.00 H new ATOM 0 HG2 GLN A 60 5.914 1.630 10.069 1.00 0.00 H new ATOM 0 HG3 GLN A 60 5.333 0.810 8.634 1.00 0.00 H new ATOM 0 HE21 GLN A 60 5.414 0.749 12.175 1.00 0.00 H new ATOM 0 HE22 GLN A 60 4.041 -0.344 12.387 1.00 0.00 H new ATOM 738 N SER A 61 5.385 -3.141 9.660 1.00 0.00 N ATOM 739 CA SER A 61 4.873 -4.264 10.468 1.00 0.00 C ATOM 740 C SER A 61 5.598 -5.593 10.145 1.00 0.00 C ATOM 741 O SER A 61 6.007 -6.326 11.057 1.00 0.00 O ATOM 742 CB SER A 61 3.360 -4.424 10.228 1.00 0.00 C ATOM 743 OG SER A 61 2.818 -5.525 10.947 1.00 0.00 O ATOM 0 H SER A 61 4.702 -2.764 9.003 1.00 0.00 H new ATOM 0 HA SER A 61 5.065 -4.033 11.516 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.847 -3.509 10.526 1.00 0.00 H new ATOM 0 HB3 SER A 61 3.175 -4.561 9.163 1.00 0.00 H new ATOM 0 HG SER A 61 1.857 -5.591 10.769 1.00 0.00 H new ATOM 749 N THR A 62 5.758 -5.887 8.836 1.00 0.00 N ATOM 750 CA THR A 62 6.380 -7.134 8.343 1.00 0.00 C ATOM 751 C THR A 62 7.868 -6.894 8.002 1.00 0.00 C ATOM 752 O THR A 62 8.655 -7.848 7.864 1.00 0.00 O ATOM 753 CB THR A 62 5.602 -7.687 7.093 1.00 0.00 C ATOM 754 OG1 THR A 62 6.187 -8.912 6.615 1.00 0.00 O ATOM 755 CG2 THR A 62 5.549 -6.664 5.948 1.00 0.00 C ATOM 0 H THR A 62 5.457 -5.262 8.088 1.00 0.00 H new ATOM 0 HA THR A 62 6.325 -7.883 9.133 1.00 0.00 H new ATOM 0 HB THR A 62 4.583 -7.883 7.425 1.00 0.00 H new ATOM 0 HG1 THR A 62 5.800 -9.141 5.744 1.00 0.00 H new ATOM 0 HG21 THR A 62 5.002 -7.088 5.106 1.00 0.00 H new ATOM 0 HG22 THR A 62 5.044 -5.761 6.290 1.00 0.00 H new ATOM 0 HG23 THR A 62 6.563 -6.416 5.634 1.00 0.00 H new ATOM 763 N GLY A 63 8.250 -5.606 7.874 1.00 0.00 N ATOM 764 CA GLY A 63 9.637 -5.220 7.594 1.00 0.00 C ATOM 765 C GLY A 63 10.046 -5.389 6.136 1.00 0.00 C ATOM 766 O GLY A 63 11.247 -5.389 5.836 1.00 0.00 O ATOM 0 H GLY A 63 7.609 -4.817 7.962 1.00 0.00 H new ATOM 0 HA2 GLY A 63 9.778 -4.178 7.882 1.00 0.00 H new ATOM 0 HA3 GLY A 63 10.302 -5.816 8.219 1.00 0.00 H new ATOM 770 N ARG A 64 9.064 -5.545 5.225 1.00 0.00 N ATOM 771 CA ARG A 64 9.340 -5.825 3.803 1.00 0.00 C ATOM 772 C ARG A 64 8.222 -5.278 2.900 1.00 0.00 C ATOM 773 O ARG A 64 7.210 -4.759 3.383 1.00 0.00 O ATOM 774 CB ARG A 64 9.514 -7.355 3.613 1.00 0.00 C ATOM 775 CG ARG A 64 8.203 -8.165 3.738 1.00 0.00 C ATOM 776 CD ARG A 64 8.432 -9.668 3.932 1.00 0.00 C ATOM 777 NE ARG A 64 7.254 -10.459 3.507 1.00 0.00 N ATOM 778 CZ ARG A 64 7.295 -11.578 2.766 1.00 0.00 C ATOM 779 NH1 ARG A 64 8.455 -12.140 2.427 1.00 0.00 N ATOM 780 NH2 ARG A 64 6.168 -12.139 2.371 1.00 0.00 N ATOM 0 H ARG A 64 8.071 -5.481 5.450 1.00 0.00 H new ATOM 0 HA ARG A 64 10.260 -5.319 3.511 1.00 0.00 H new ATOM 0 HB2 ARG A 64 9.949 -7.540 2.631 1.00 0.00 H new ATOM 0 HB3 ARG A 64 10.226 -7.722 4.352 1.00 0.00 H new ATOM 0 HG2 ARG A 64 7.626 -7.781 4.580 1.00 0.00 H new ATOM 0 HG3 ARG A 64 7.602 -8.009 2.842 1.00 0.00 H new ATOM 0 HD2 ARG A 64 9.306 -9.980 3.360 1.00 0.00 H new ATOM 0 HD3 ARG A 64 8.648 -9.871 4.981 1.00 0.00 H new ATOM 0 HE ARG A 64 6.336 -10.126 3.802 1.00 0.00 H new ATOM 0 HH11 ARG A 64 9.333 -11.720 2.731 1.00 0.00 H new ATOM 0 HH12 ARG A 64 8.464 -12.990 1.863 1.00 0.00 H new ATOM 0 HH21 ARG A 64 5.273 -11.723 2.629 1.00 0.00 H new ATOM 0 HH22 ARG A 64 6.191 -12.989 1.808 1.00 0.00 H new ATOM 794 N THR A 65 8.426 -5.435 1.585 1.00 0.00 N ATOM 795 CA THR A 65 7.484 -5.018 0.548 1.00 0.00 C ATOM 796 C THR A 65 6.471 -6.151 0.296 1.00 0.00 C ATOM 797 O THR A 65 6.863 -7.327 0.266 1.00 0.00 O ATOM 798 CB THR A 65 8.282 -4.686 -0.774 1.00 0.00 C ATOM 799 OG1 THR A 65 9.666 -4.430 -0.465 1.00 0.00 O ATOM 800 CG2 THR A 65 7.724 -3.457 -1.492 1.00 0.00 C ATOM 0 H THR A 65 9.271 -5.865 1.209 1.00 0.00 H new ATOM 0 HA THR A 65 6.943 -4.127 0.868 1.00 0.00 H new ATOM 0 HB THR A 65 8.181 -5.552 -1.428 1.00 0.00 H new ATOM 0 HG1 THR A 65 10.153 -4.227 -1.291 1.00 0.00 H new ATOM 0 HG21 THR A 65 8.305 -3.268 -2.395 1.00 0.00 H new ATOM 0 HG22 THR A 65 6.683 -3.634 -1.761 1.00 0.00 H new ATOM 0 HG23 THR A 65 7.786 -2.591 -0.833 1.00 0.00 H new ATOM 808 N TYR A 66 5.178 -5.806 0.127 1.00 0.00 N ATOM 809 CA TYR A 66 4.124 -6.801 -0.148 1.00 0.00 C ATOM 810 C TYR A 66 3.099 -6.253 -1.158 1.00 0.00 C ATOM 811 O TYR A 66 2.933 -5.032 -1.303 1.00 0.00 O ATOM 812 CB TYR A 66 3.420 -7.233 1.175 1.00 0.00 C ATOM 813 CG TYR A 66 2.679 -8.579 1.083 1.00 0.00 C ATOM 814 CD1 TYR A 66 3.397 -9.766 0.921 1.00 0.00 C ATOM 815 CD2 TYR A 66 1.282 -8.677 1.159 1.00 0.00 C ATOM 816 CE1 TYR A 66 2.761 -10.985 0.832 1.00 0.00 C ATOM 817 CE2 TYR A 66 0.646 -9.900 1.075 1.00 0.00 C ATOM 818 CZ TYR A 66 1.392 -11.048 0.909 1.00 0.00 C ATOM 819 OH TYR A 66 0.765 -12.268 0.803 1.00 0.00 O ATOM 0 H TYR A 66 4.840 -4.845 0.176 1.00 0.00 H new ATOM 0 HA TYR A 66 4.594 -7.680 -0.590 1.00 0.00 H new ATOM 0 HB2 TYR A 66 4.166 -7.295 1.967 1.00 0.00 H new ATOM 0 HB3 TYR A 66 2.710 -6.459 1.465 1.00 0.00 H new ATOM 0 HD1 TYR A 66 4.475 -9.727 0.864 1.00 0.00 H new ATOM 0 HD2 TYR A 66 0.693 -7.780 1.285 1.00 0.00 H new ATOM 0 HE1 TYR A 66 3.338 -11.889 0.702 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -0.431 -9.957 1.139 1.00 0.00 H new ATOM 0 HH TYR A 66 1.355 -12.970 1.148 1.00 0.00 H new ATOM 829 N TRP A 67 2.416 -7.191 -1.839 1.00 0.00 N ATOM 830 CA TRP A 67 1.432 -6.911 -2.893 1.00 0.00 C ATOM 831 C TRP A 67 0.065 -6.596 -2.265 1.00 0.00 C ATOM 832 O TRP A 67 -0.596 -7.494 -1.723 1.00 0.00 O ATOM 833 CB TRP A 67 1.322 -8.143 -3.842 1.00 0.00 C ATOM 834 CG TRP A 67 2.644 -8.597 -4.426 1.00 0.00 C ATOM 835 CD1 TRP A 67 3.190 -8.213 -5.612 1.00 0.00 C ATOM 836 CD2 TRP A 67 3.573 -9.532 -3.847 1.00 0.00 C ATOM 837 NE1 TRP A 67 4.405 -8.813 -5.791 1.00 0.00 N ATOM 838 CE2 TRP A 67 4.661 -9.634 -4.729 1.00 0.00 C ATOM 839 CE3 TRP A 67 3.593 -10.285 -2.665 1.00 0.00 C ATOM 840 CZ2 TRP A 67 5.755 -10.455 -4.475 1.00 0.00 C ATOM 841 CZ3 TRP A 67 4.679 -11.103 -2.413 1.00 0.00 C ATOM 842 CH2 TRP A 67 5.750 -11.180 -3.314 1.00 0.00 C ATOM 0 H TRP A 67 2.538 -8.189 -1.665 1.00 0.00 H new ATOM 0 HA TRP A 67 1.756 -6.045 -3.470 1.00 0.00 H new ATOM 0 HB2 TRP A 67 0.877 -8.972 -3.292 1.00 0.00 H new ATOM 0 HB3 TRP A 67 0.642 -7.899 -4.658 1.00 0.00 H new ATOM 0 HD1 TRP A 67 2.729 -7.532 -6.312 1.00 0.00 H new ATOM 0 HE1 TRP A 67 5.022 -8.671 -6.590 1.00 0.00 H new ATOM 0 HE3 TRP A 67 2.774 -10.227 -1.963 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 6.580 -10.518 -5.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 4.702 -11.692 -1.508 1.00 0.00 H new ATOM 0 HH2 TRP A 67 6.587 -11.824 -3.088 1.00 0.00 H new ATOM 853 N VAL A 68 -0.332 -5.310 -2.294 1.00 0.00 N ATOM 854 CA VAL A 68 -1.638 -4.854 -1.775 1.00 0.00 C ATOM 855 C VAL A 68 -2.444 -4.167 -2.896 1.00 0.00 C ATOM 856 O VAL A 68 -1.869 -3.662 -3.853 1.00 0.00 O ATOM 857 CB VAL A 68 -1.493 -3.888 -0.530 1.00 0.00 C ATOM 858 CG1 VAL A 68 -0.524 -4.473 0.529 1.00 0.00 C ATOM 859 CG2 VAL A 68 -1.093 -2.457 -0.941 1.00 0.00 C ATOM 0 H VAL A 68 0.241 -4.558 -2.677 1.00 0.00 H new ATOM 0 HA VAL A 68 -2.174 -5.738 -1.430 1.00 0.00 H new ATOM 0 HB VAL A 68 -2.478 -3.814 -0.070 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -0.447 -3.785 1.371 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -0.904 -5.433 0.879 1.00 0.00 H new ATOM 0 HG13 VAL A 68 0.461 -4.613 0.083 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -1.007 -1.834 -0.051 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -0.135 -2.482 -1.461 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -1.854 -2.042 -1.602 1.00 0.00 H new ATOM 869 N HIS A 69 -3.772 -4.133 -2.745 1.00 0.00 N ATOM 870 CA HIS A 69 -4.697 -3.581 -3.754 1.00 0.00 C ATOM 871 C HIS A 69 -4.908 -2.070 -3.496 1.00 0.00 C ATOM 872 O HIS A 69 -4.920 -1.645 -2.342 1.00 0.00 O ATOM 873 CB HIS A 69 -6.040 -4.360 -3.684 1.00 0.00 C ATOM 874 CG HIS A 69 -7.018 -4.086 -4.802 1.00 0.00 C ATOM 875 ND1 HIS A 69 -7.118 -4.872 -5.928 1.00 0.00 N ATOM 876 CD2 HIS A 69 -7.953 -3.126 -4.949 1.00 0.00 C ATOM 877 CE1 HIS A 69 -8.069 -4.404 -6.706 1.00 0.00 C ATOM 878 NE2 HIS A 69 -8.593 -3.343 -6.138 1.00 0.00 N ATOM 0 H HIS A 69 -4.244 -4.489 -1.914 1.00 0.00 H new ATOM 0 HA HIS A 69 -4.279 -3.694 -4.754 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -5.819 -5.427 -3.673 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -6.525 -4.126 -2.737 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -8.160 -2.328 -4.252 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -8.369 -4.823 -7.655 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -9.350 -2.776 -6.519 1.00 0.00 H new ATOM 887 N TRP A 70 -5.096 -1.279 -4.578 1.00 0.00 N ATOM 888 CA TRP A 70 -5.292 0.198 -4.504 1.00 0.00 C ATOM 889 C TRP A 70 -6.478 0.595 -3.597 1.00 0.00 C ATOM 890 O TRP A 70 -6.347 1.453 -2.731 1.00 0.00 O ATOM 891 CB TRP A 70 -5.539 0.767 -5.916 1.00 0.00 C ATOM 892 CG TRP A 70 -4.391 0.595 -6.873 1.00 0.00 C ATOM 893 CD1 TRP A 70 -4.326 -0.245 -7.947 1.00 0.00 C ATOM 894 CD2 TRP A 70 -3.149 1.304 -6.841 1.00 0.00 C ATOM 895 NE1 TRP A 70 -3.110 -0.122 -8.568 1.00 0.00 N ATOM 896 CE2 TRP A 70 -2.371 0.828 -7.910 1.00 0.00 C ATOM 897 CE3 TRP A 70 -2.617 2.289 -5.996 1.00 0.00 C ATOM 898 CZ2 TRP A 70 -1.098 1.317 -8.168 1.00 0.00 C ATOM 899 CZ3 TRP A 70 -1.354 2.769 -6.255 1.00 0.00 C ATOM 900 CH2 TRP A 70 -0.604 2.281 -7.326 1.00 0.00 C ATOM 0 H TRP A 70 -5.117 -1.642 -5.531 1.00 0.00 H new ATOM 0 HA TRP A 70 -4.382 0.614 -4.072 1.00 0.00 H new ATOM 0 HB2 TRP A 70 -6.421 0.285 -6.338 1.00 0.00 H new ATOM 0 HB3 TRP A 70 -5.766 1.830 -5.830 1.00 0.00 H new ATOM 0 HD1 TRP A 70 -5.117 -0.910 -8.262 1.00 0.00 H new ATOM 0 HE1 TRP A 70 -2.805 -0.650 -9.385 1.00 0.00 H new ATOM 0 HE3 TRP A 70 -3.187 2.663 -5.159 1.00 0.00 H new ATOM 0 HZ2 TRP A 70 -0.517 0.952 -9.002 1.00 0.00 H new ATOM 0 HZ3 TRP A 70 -0.936 3.536 -5.619 1.00 0.00 H new ATOM 0 HH2 TRP A 70 0.389 2.671 -7.496 1.00 0.00 H new ATOM 911 N HIS A 71 -7.634 -0.048 -3.816 1.00 0.00 N ATOM 912 CA HIS A 71 -8.884 0.242 -3.072 1.00 0.00 C ATOM 913 C HIS A 71 -8.792 -0.223 -1.607 1.00 0.00 C ATOM 914 O HIS A 71 -9.533 0.250 -0.745 1.00 0.00 O ATOM 915 CB HIS A 71 -10.077 -0.414 -3.811 1.00 0.00 C ATOM 916 CG HIS A 71 -11.435 -0.058 -3.274 1.00 0.00 C ATOM 917 ND1 HIS A 71 -12.262 -0.959 -2.641 1.00 0.00 N ATOM 918 CD2 HIS A 71 -12.104 1.116 -3.274 1.00 0.00 C ATOM 919 CE1 HIS A 71 -13.377 -0.356 -2.282 1.00 0.00 C ATOM 920 NE2 HIS A 71 -13.304 0.902 -2.652 1.00 0.00 N ATOM 0 H HIS A 71 -7.736 -0.786 -4.513 1.00 0.00 H new ATOM 0 HA HIS A 71 -9.039 1.320 -3.040 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -10.033 -0.130 -4.862 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -9.959 -1.497 -3.769 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -11.756 2.051 -3.688 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -14.209 -0.817 -1.771 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -14.026 1.606 -2.500 1.00 0.00 H new ATOM 929 N MET A 72 -7.853 -1.140 -1.348 1.00 0.00 N ATOM 930 CA MET A 72 -7.565 -1.656 0.000 1.00 0.00 C ATOM 931 C MET A 72 -6.319 -0.973 0.606 1.00 0.00 C ATOM 932 O MET A 72 -5.930 -1.278 1.737 1.00 0.00 O ATOM 933 CB MET A 72 -7.430 -3.200 -0.091 1.00 0.00 C ATOM 934 CG MET A 72 -8.767 -3.914 -0.416 1.00 0.00 C ATOM 935 SD MET A 72 -8.579 -5.433 -1.379 1.00 0.00 S ATOM 936 CE MET A 72 -7.485 -6.401 -0.350 1.00 0.00 C ATOM 0 H MET A 72 -7.265 -1.550 -2.073 1.00 0.00 H new ATOM 0 HA MET A 72 -8.382 -1.420 0.682 1.00 0.00 H new ATOM 0 HB2 MET A 72 -6.697 -3.449 -0.858 1.00 0.00 H new ATOM 0 HB3 MET A 72 -7.043 -3.580 0.854 1.00 0.00 H new ATOM 0 HG2 MET A 72 -9.277 -4.150 0.518 1.00 0.00 H new ATOM 0 HG3 MET A 72 -9.410 -3.226 -0.965 1.00 0.00 H new ATOM 0 HE1 MET A 72 -6.613 -6.703 -0.930 1.00 0.00 H new ATOM 0 HE2 MET A 72 -7.165 -5.803 0.503 1.00 0.00 H new ATOM 0 HE3 MET A 72 -8.010 -7.288 0.005 1.00 0.00 H new ATOM 946 N LEU A 73 -5.733 -0.025 -0.150 1.00 0.00 N ATOM 947 CA LEU A 73 -4.661 0.872 0.315 1.00 0.00 C ATOM 948 C LEU A 73 -5.270 2.261 0.563 1.00 0.00 C ATOM 949 O LEU A 73 -5.991 2.796 -0.284 1.00 0.00 O ATOM 950 CB LEU A 73 -3.500 0.913 -0.742 1.00 0.00 C ATOM 951 CG LEU A 73 -2.259 1.850 -0.445 1.00 0.00 C ATOM 952 CD1 LEU A 73 -0.963 1.292 -1.081 1.00 0.00 C ATOM 953 CD2 LEU A 73 -2.494 3.305 -0.936 1.00 0.00 C ATOM 0 H LEU A 73 -5.998 0.141 -1.121 1.00 0.00 H new ATOM 0 HA LEU A 73 -4.227 0.510 1.247 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.128 -0.104 -0.870 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -3.928 1.218 -1.697 1.00 0.00 H new ATOM 0 HG LEU A 73 -2.143 1.869 0.639 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -0.131 1.960 -0.857 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -0.754 0.303 -0.673 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -1.090 1.219 -2.161 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -1.616 3.911 -0.711 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -2.667 3.302 -2.012 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -3.364 3.724 -0.430 1.00 0.00 H new ATOM 965 N GLU A 74 -4.981 2.826 1.733 1.00 0.00 N ATOM 966 CA GLU A 74 -5.351 4.201 2.098 1.00 0.00 C ATOM 967 C GLU A 74 -4.087 5.070 2.091 1.00 0.00 C ATOM 968 O GLU A 74 -3.003 4.571 2.371 1.00 0.00 O ATOM 969 CB GLU A 74 -6.009 4.207 3.509 1.00 0.00 C ATOM 970 CG GLU A 74 -6.375 5.604 4.059 1.00 0.00 C ATOM 971 CD GLU A 74 -7.073 5.561 5.429 1.00 0.00 C ATOM 972 OE1 GLU A 74 -6.471 5.059 6.390 1.00 0.00 O ATOM 973 OE2 GLU A 74 -8.228 6.024 5.548 1.00 0.00 O ATOM 0 H GLU A 74 -4.474 2.337 2.471 1.00 0.00 H new ATOM 0 HA GLU A 74 -6.068 4.602 1.381 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -6.914 3.600 3.473 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -5.329 3.724 4.211 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -5.468 6.202 4.141 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -7.026 6.108 3.344 1.00 0.00 H new ATOM 980 N ILE A 75 -4.211 6.352 1.726 1.00 0.00 N ATOM 981 CA ILE A 75 -3.110 7.329 1.867 1.00 0.00 C ATOM 982 C ILE A 75 -3.460 8.370 2.950 1.00 0.00 C ATOM 983 O ILE A 75 -4.494 9.038 2.874 1.00 0.00 O ATOM 984 CB ILE A 75 -2.744 8.032 0.505 1.00 0.00 C ATOM 985 CG1 ILE A 75 -3.994 8.689 -0.166 1.00 0.00 C ATOM 986 CG2 ILE A 75 -2.065 7.026 -0.451 1.00 0.00 C ATOM 987 CD1 ILE A 75 -3.699 9.461 -1.437 1.00 0.00 C ATOM 0 H ILE A 75 -5.065 6.744 1.328 1.00 0.00 H new ATOM 0 HA ILE A 75 -2.223 6.776 2.176 1.00 0.00 H new ATOM 0 HB ILE A 75 -2.041 8.836 0.723 1.00 0.00 H new ATOM 0 HG12 ILE A 75 -4.720 7.908 -0.392 1.00 0.00 H new ATOM 0 HG13 ILE A 75 -4.462 9.363 0.552 1.00 0.00 H new ATOM 0 HG21 ILE A 75 -1.817 7.525 -1.388 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -1.153 6.645 0.009 1.00 0.00 H new ATOM 0 HG23 ILE A 75 -2.745 6.197 -0.650 1.00 0.00 H new ATOM 0 HD11 ILE A 75 -4.625 9.881 -1.831 1.00 0.00 H new ATOM 0 HD12 ILE A 75 -2.999 10.267 -1.219 1.00 0.00 H new ATOM 0 HD13 ILE A 75 -3.261 8.791 -2.177 1.00 0.00 H new