USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 473 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 1 GLY N :NH3+ -177:sc= -0.129 (180deg=-0.142) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0215 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.2 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 136:sc= -0.293 (180deg=-1.46!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 163:sc= -0.636 (180deg=-1.24) USER MOD Single : A 26 THR OG1 : rot 41:sc= -0.0892 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.104 F(o=-0.73,f=-0.1) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.002) USER MOD Single : A 58 ASN :FLIP amide:sc= -2.27! C(o=-3.1!,f=-2.3!) USER MOD Single : A 59 GLN : amide:sc= -4.32! C(o=-4.3!,f=-7.8!) USER MOD Single : A 61 SER OG : rot 180:sc= 0.0183 USER MOD Single : A 63 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 163:sc= -0.192 (180deg=-0.67) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= -1.54! USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 66:sc= 0.0346 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.292 -13.528 -10.488 1.00 0.00 N ATOM 2 CA GLY A 1 -8.900 -12.141 -10.320 1.00 0.00 C ATOM 3 C GLY A 1 -9.890 -11.356 -9.482 1.00 0.00 C ATOM 4 O GLY A 1 -9.645 -10.199 -9.142 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.558 -14.034 -11.024 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.406 -13.972 -9.554 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.193 -13.574 -11.006 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.917 -12.099 -9.850 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.806 -11.672 -11.299 1.00 0.00 H new ATOM 8 N SER A 2 -11.012 -11.986 -9.150 1.00 0.00 N ATOM 9 CA SER A 2 -12.045 -11.337 -8.352 1.00 0.00 C ATOM 10 C SER A 2 -12.662 -12.318 -7.360 1.00 0.00 C ATOM 11 O SER A 2 -12.449 -13.527 -7.453 1.00 0.00 O ATOM 12 CB SER A 2 -13.133 -10.759 -9.259 1.00 0.00 C ATOM 13 OG SER A 2 -13.991 -9.892 -8.538 1.00 0.00 O ATOM 0 H SER A 2 -11.229 -12.945 -9.421 1.00 0.00 H new ATOM 0 HA SER A 2 -11.580 -10.525 -7.792 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.672 -10.216 -10.084 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.715 -11.570 -9.697 1.00 0.00 H new ATOM 0 HG SER A 2 -14.676 -9.535 -9.140 1.00 0.00 H new ATOM 19 N SER A 3 -13.428 -11.789 -6.411 1.00 0.00 N ATOM 20 CA SER A 3 -14.073 -12.617 -5.399 1.00 0.00 C ATOM 21 C SER A 3 -15.591 -12.575 -5.550 1.00 0.00 C ATOM 22 O SER A 3 -16.133 -11.721 -6.251 1.00 0.00 O ATOM 23 CB SER A 3 -13.676 -12.149 -3.998 1.00 0.00 C ATOM 24 OG SER A 3 -12.365 -11.611 -3.993 1.00 0.00 O ATOM 0 H SER A 3 -13.617 -10.791 -6.322 1.00 0.00 H new ATOM 0 HA SER A 3 -13.739 -13.645 -5.539 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.383 -11.396 -3.649 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.732 -12.986 -3.302 1.00 0.00 H new ATOM 0 HG SER A 3 -12.135 -11.317 -3.087 1.00 0.00 H new ATOM 30 N GLY A 4 -16.271 -13.504 -4.886 1.00 0.00 N ATOM 31 CA GLY A 4 -17.720 -13.557 -4.959 1.00 0.00 C ATOM 32 C GLY A 4 -18.333 -14.294 -3.785 1.00 0.00 C ATOM 33 O GLY A 4 -18.199 -13.869 -2.638 1.00 0.00 O ATOM 0 H GLY A 4 -15.845 -14.221 -4.299 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.116 -12.542 -4.994 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -18.016 -14.047 -5.886 1.00 0.00 H new ATOM 37 N SER A 5 -19.009 -15.402 -4.072 1.00 0.00 N ATOM 38 CA SER A 5 -19.650 -16.198 -3.031 1.00 0.00 C ATOM 39 C SER A 5 -18.704 -16.415 -1.853 1.00 0.00 C ATOM 40 O SER A 5 -19.069 -16.186 -0.700 1.00 0.00 O ATOM 41 CB SER A 5 -20.098 -17.548 -3.595 1.00 0.00 C ATOM 42 OG SER A 5 -18.983 -18.350 -3.944 1.00 0.00 O ATOM 0 H SER A 5 -19.127 -15.769 -5.016 1.00 0.00 H new ATOM 0 HA SER A 5 -20.524 -15.652 -2.677 1.00 0.00 H new ATOM 0 HB2 SER A 5 -20.708 -18.069 -2.858 1.00 0.00 H new ATOM 0 HB3 SER A 5 -20.725 -17.389 -4.473 1.00 0.00 H new ATOM 0 HG SER A 5 -19.296 -19.208 -4.300 1.00 0.00 H new ATOM 48 N SER A 6 -17.487 -16.857 -2.153 1.00 0.00 N ATOM 49 CA SER A 6 -16.490 -17.109 -1.120 1.00 0.00 C ATOM 50 C SER A 6 -15.936 -15.799 -0.569 1.00 0.00 C ATOM 51 O SER A 6 -15.438 -15.746 0.555 1.00 0.00 O ATOM 52 CB SER A 6 -15.350 -17.962 -1.679 1.00 0.00 C ATOM 53 OG SER A 6 -14.741 -17.333 -2.794 1.00 0.00 O ATOM 0 H SER A 6 -17.168 -17.048 -3.103 1.00 0.00 H new ATOM 0 HA SER A 6 -16.974 -17.650 -0.307 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.605 -18.133 -0.902 1.00 0.00 H new ATOM 0 HB3 SER A 6 -15.733 -18.939 -1.973 1.00 0.00 H new ATOM 0 HG SER A 6 -14.015 -17.898 -3.132 1.00 0.00 H new ATOM 59 N GLY A 7 -16.027 -14.741 -1.369 1.00 0.00 N ATOM 60 CA GLY A 7 -15.532 -13.445 -0.945 1.00 0.00 C ATOM 61 C GLY A 7 -16.385 -12.826 0.144 1.00 0.00 C ATOM 62 O GLY A 7 -15.938 -12.678 1.281 1.00 0.00 O ATOM 0 H GLY A 7 -16.435 -14.759 -2.304 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -14.509 -13.551 -0.585 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -15.500 -12.773 -1.803 1.00 0.00 H new ATOM 66 N GLU A 8 -17.616 -12.463 -0.204 1.00 0.00 N ATOM 67 CA GLU A 8 -18.532 -11.855 0.753 1.00 0.00 C ATOM 68 C GLU A 8 -17.900 -10.629 1.408 1.00 0.00 C ATOM 69 O GLU A 8 -17.871 -10.513 2.633 1.00 0.00 O ATOM 70 CB GLU A 8 -18.932 -12.870 1.826 1.00 0.00 C ATOM 71 CG GLU A 8 -20.060 -13.794 1.398 1.00 0.00 C ATOM 72 CD GLU A 8 -20.608 -14.616 2.549 1.00 0.00 C ATOM 73 OE1 GLU A 8 -19.800 -15.123 3.354 1.00 0.00 O ATOM 74 OE2 GLU A 8 -21.847 -14.751 2.643 1.00 0.00 O ATOM 0 H GLU A 8 -18.001 -12.580 -1.141 1.00 0.00 H new ATOM 0 HA GLU A 8 -19.424 -11.538 0.212 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -18.061 -13.471 2.089 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -19.234 -12.335 2.726 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -20.865 -13.202 0.964 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -19.700 -14.464 0.617 1.00 0.00 H new ATOM 81 N ILE A 9 -17.394 -9.719 0.582 1.00 0.00 N ATOM 82 CA ILE A 9 -16.763 -8.503 1.080 1.00 0.00 C ATOM 83 C ILE A 9 -17.497 -7.261 0.585 1.00 0.00 C ATOM 84 O ILE A 9 -18.062 -7.257 -0.508 1.00 0.00 O ATOM 85 CB ILE A 9 -15.287 -8.419 0.650 1.00 0.00 C ATOM 86 CG1 ILE A 9 -14.624 -9.794 0.750 1.00 0.00 C ATOM 87 CG2 ILE A 9 -14.544 -7.403 1.505 1.00 0.00 C ATOM 88 CD1 ILE A 9 -13.310 -9.887 0.007 1.00 0.00 C ATOM 0 H ILE A 9 -17.409 -9.801 -0.435 1.00 0.00 H new ATOM 0 HA ILE A 9 -16.814 -8.543 2.168 1.00 0.00 H new ATOM 0 HB ILE A 9 -15.245 -8.092 -0.389 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -14.456 -10.032 1.800 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -15.308 -10.547 0.358 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -13.502 -7.355 1.189 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -15.005 -6.422 1.387 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -14.593 -7.703 2.552 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -12.897 -10.889 0.122 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -13.475 -9.681 -1.051 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -12.610 -9.158 0.414 1.00 0.00 H new ATOM 100 N GLU A 10 -17.483 -6.209 1.398 1.00 0.00 N ATOM 101 CA GLU A 10 -18.146 -4.961 1.042 1.00 0.00 C ATOM 102 C GLU A 10 -17.435 -4.280 -0.124 1.00 0.00 C ATOM 103 O GLU A 10 -16.614 -3.383 0.073 1.00 0.00 O ATOM 104 CB GLU A 10 -18.191 -4.019 2.247 1.00 0.00 C ATOM 105 CG GLU A 10 -19.266 -4.376 3.259 1.00 0.00 C ATOM 106 CD GLU A 10 -18.819 -5.451 4.231 1.00 0.00 C ATOM 107 OE1 GLU A 10 -17.601 -5.716 4.303 1.00 0.00 O ATOM 108 OE2 GLU A 10 -19.687 -6.028 4.919 1.00 0.00 O ATOM 0 H GLU A 10 -17.020 -6.197 2.307 1.00 0.00 H new ATOM 0 HA GLU A 10 -19.165 -5.196 0.736 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -17.220 -4.030 2.742 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -18.359 -3.001 1.896 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -19.547 -3.482 3.816 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -20.157 -4.716 2.732 1.00 0.00 H new ATOM 115 N LYS A 11 -17.755 -4.712 -1.339 1.00 0.00 N ATOM 116 CA LYS A 11 -17.149 -4.145 -2.537 1.00 0.00 C ATOM 117 C LYS A 11 -17.008 -2.631 -2.412 1.00 0.00 C ATOM 118 O LYS A 11 -17.817 -1.975 -1.759 1.00 0.00 O ATOM 119 CB LYS A 11 -17.988 -4.489 -3.770 1.00 0.00 C ATOM 120 CG LYS A 11 -19.185 -3.576 -3.965 1.00 0.00 C ATOM 121 CD LYS A 11 -18.821 -2.345 -4.779 1.00 0.00 C ATOM 122 CE LYS A 11 -19.008 -2.587 -6.269 1.00 0.00 C ATOM 123 NZ LYS A 11 -20.365 -3.116 -6.579 1.00 0.00 N ATOM 0 H LYS A 11 -18.431 -5.454 -1.520 1.00 0.00 H new ATOM 0 HA LYS A 11 -16.155 -4.577 -2.649 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -17.355 -4.438 -4.656 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -18.337 -5.518 -3.686 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -19.983 -4.123 -4.468 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -19.572 -3.269 -2.993 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -19.440 -1.504 -4.465 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.785 -2.070 -4.581 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -18.849 -1.655 -6.811 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -18.254 -3.292 -6.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -20.748 -2.623 -7.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -20.303 -4.135 -6.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -20.993 -2.960 -5.765 1.00 0.00 H new ATOM 137 N GLY A 12 -15.974 -2.083 -3.045 1.00 0.00 N ATOM 138 CA GLY A 12 -15.748 -0.651 -2.992 1.00 0.00 C ATOM 139 C GLY A 12 -14.386 -0.300 -2.426 1.00 0.00 C ATOM 140 O GLY A 12 -14.052 -0.688 -1.308 1.00 0.00 O ATOM 0 H GLY A 12 -15.290 -2.605 -3.593 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -15.840 -0.234 -3.995 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -16.522 -0.186 -2.382 1.00 0.00 H new ATOM 144 N GLY A 13 -13.597 0.438 -3.202 1.00 0.00 N ATOM 145 CA GLY A 13 -12.272 0.827 -2.755 1.00 0.00 C ATOM 146 C GLY A 13 -11.440 1.433 -3.868 1.00 0.00 C ATOM 147 O GLY A 13 -11.941 2.225 -4.667 1.00 0.00 O ATOM 0 H GLY A 13 -13.852 0.773 -4.131 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -12.363 1.546 -1.941 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.756 -0.046 -2.354 1.00 0.00 H new ATOM 151 N CYS A 14 -10.165 1.063 -3.920 1.00 0.00 N ATOM 152 CA CYS A 14 -9.260 1.577 -4.941 1.00 0.00 C ATOM 153 C CYS A 14 -9.536 0.922 -6.291 1.00 0.00 C ATOM 154 O CYS A 14 -10.048 1.561 -7.209 1.00 0.00 O ATOM 155 CB CYS A 14 -7.806 1.335 -4.532 1.00 0.00 C ATOM 156 SG CYS A 14 -7.524 1.369 -2.732 1.00 0.00 S ATOM 0 H CYS A 14 -9.735 0.409 -3.266 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.430 2.650 -5.035 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.487 0.368 -4.921 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.177 2.091 -5.002 1.00 0.00 H new ATOM 161 N GLY A 15 -9.191 -0.357 -6.404 1.00 0.00 N ATOM 162 CA GLY A 15 -9.409 -1.077 -7.645 1.00 0.00 C ATOM 163 C GLY A 15 -8.233 -1.957 -8.019 1.00 0.00 C ATOM 164 O GLY A 15 -8.045 -3.030 -7.446 1.00 0.00 O ATOM 0 H GLY A 15 -8.765 -0.907 -5.658 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -10.304 -1.692 -7.552 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.595 -0.363 -8.448 1.00 0.00 H new ATOM 168 N ASP A 16 -7.440 -1.504 -8.983 1.00 0.00 N ATOM 169 CA ASP A 16 -6.276 -2.257 -9.434 1.00 0.00 C ATOM 170 C ASP A 16 -5.107 -1.324 -9.732 1.00 0.00 C ATOM 171 O ASP A 16 -4.839 -0.972 -10.881 1.00 0.00 O ATOM 172 CB ASP A 16 -6.622 -3.075 -10.679 1.00 0.00 C ATOM 173 CG ASP A 16 -7.424 -2.280 -11.690 1.00 0.00 C ATOM 174 OD1 ASP A 16 -8.649 -2.139 -11.497 1.00 0.00 O ATOM 175 OD2 ASP A 16 -6.825 -1.798 -12.676 1.00 0.00 O ATOM 0 H ASP A 16 -7.582 -0.618 -9.468 1.00 0.00 H new ATOM 0 HA ASP A 16 -5.981 -2.935 -8.634 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -5.702 -3.427 -11.146 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -7.188 -3.958 -10.384 1.00 0.00 H new ATOM 180 N PRO A 17 -4.393 -0.913 -8.674 1.00 0.00 N ATOM 181 CA PRO A 17 -3.240 -0.015 -8.797 1.00 0.00 C ATOM 182 C PRO A 17 -2.047 -0.691 -9.463 1.00 0.00 C ATOM 183 O PRO A 17 -1.059 -0.039 -9.799 1.00 0.00 O ATOM 184 CB PRO A 17 -2.911 0.341 -7.345 1.00 0.00 C ATOM 185 CG PRO A 17 -3.434 -0.803 -6.547 1.00 0.00 C ATOM 186 CD PRO A 17 -4.654 -1.294 -7.276 1.00 0.00 C ATOM 0 HA PRO A 17 -3.462 0.850 -9.422 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.838 0.466 -7.201 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.383 1.278 -7.050 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.687 -1.592 -6.461 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.685 -0.489 -5.534 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.779 -2.372 -7.170 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.564 -0.829 -6.896 1.00 0.00 H new ATOM 194 N GLY A 18 -2.145 -2.004 -9.652 1.00 0.00 N ATOM 195 CA GLY A 18 -1.067 -2.746 -10.278 1.00 0.00 C ATOM 196 C GLY A 18 -0.188 -3.455 -9.267 1.00 0.00 C ATOM 197 O GLY A 18 -0.237 -3.155 -8.073 1.00 0.00 O ATOM 0 H GLY A 18 -2.952 -2.566 -9.382 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.487 -3.479 -10.967 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.457 -2.064 -10.870 1.00 0.00 H new ATOM 201 N ILE A 19 0.617 -4.399 -9.743 1.00 0.00 N ATOM 202 CA ILE A 19 1.509 -5.153 -8.872 1.00 0.00 C ATOM 203 C ILE A 19 2.895 -5.293 -9.493 1.00 0.00 C ATOM 204 O ILE A 19 3.044 -5.534 -10.691 1.00 0.00 O ATOM 205 CB ILE A 19 0.950 -6.556 -8.571 1.00 0.00 C ATOM 206 CG1 ILE A 19 -0.403 -6.448 -7.863 1.00 0.00 C ATOM 207 CG2 ILE A 19 1.935 -7.348 -7.724 1.00 0.00 C ATOM 208 CD1 ILE A 19 -1.223 -7.718 -7.931 1.00 0.00 C ATOM 0 H ILE A 19 0.669 -4.660 -10.728 1.00 0.00 H new ATOM 0 HA ILE A 19 1.586 -4.594 -7.939 1.00 0.00 H new ATOM 0 HB ILE A 19 0.805 -7.084 -9.514 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.237 -6.187 -6.818 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.973 -5.633 -8.308 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.526 -8.337 -7.520 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.878 -7.449 -8.262 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.108 -6.826 -6.783 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -2.168 -7.569 -7.409 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -1.420 -7.969 -8.973 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.673 -8.532 -7.460 1.00 0.00 H new ATOM 220 N PRO A 20 3.935 -5.141 -8.660 1.00 0.00 N ATOM 221 CA PRO A 20 5.328 -5.249 -9.104 1.00 0.00 C ATOM 222 C PRO A 20 5.709 -6.678 -9.476 1.00 0.00 C ATOM 223 O PRO A 20 5.334 -7.628 -8.790 1.00 0.00 O ATOM 224 CB PRO A 20 6.126 -4.782 -7.885 1.00 0.00 C ATOM 225 CG PRO A 20 5.236 -5.054 -6.722 1.00 0.00 C ATOM 226 CD PRO A 20 3.831 -4.852 -7.220 1.00 0.00 C ATOM 0 HA PRO A 20 5.516 -4.662 -10.003 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.068 -5.323 -7.798 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.373 -3.723 -7.955 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.377 -6.070 -6.352 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.458 -4.380 -5.895 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.129 -5.523 -6.725 1.00 0.00 H new ATOM 0 HD3 PRO A 20 3.482 -3.835 -7.038 1.00 0.00 H new ATOM 234 N ALA A 21 6.456 -6.822 -10.565 1.00 0.00 N ATOM 235 CA ALA A 21 6.889 -8.135 -11.026 1.00 0.00 C ATOM 236 C ALA A 21 8.271 -8.480 -10.481 1.00 0.00 C ATOM 237 O ALA A 21 9.040 -9.198 -11.119 1.00 0.00 O ATOM 238 CB ALA A 21 6.892 -8.186 -12.547 1.00 0.00 C ATOM 0 H ALA A 21 6.774 -6.045 -11.145 1.00 0.00 H new ATOM 0 HA ALA A 21 6.183 -8.876 -10.650 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.217 -9.172 -12.877 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.886 -7.992 -12.920 1.00 0.00 H new ATOM 0 HB3 ALA A 21 7.575 -7.430 -12.935 1.00 0.00 H new ATOM 244 N TYR A 22 8.580 -7.962 -9.297 1.00 0.00 N ATOM 245 CA TYR A 22 9.871 -8.213 -8.667 1.00 0.00 C ATOM 246 C TYR A 22 9.691 -8.759 -7.253 1.00 0.00 C ATOM 247 O TYR A 22 10.663 -9.072 -6.568 1.00 0.00 O ATOM 248 CB TYR A 22 10.701 -6.929 -8.628 1.00 0.00 C ATOM 249 CG TYR A 22 10.988 -6.351 -9.995 1.00 0.00 C ATOM 250 CD1 TYR A 22 10.056 -5.547 -10.641 1.00 0.00 C ATOM 251 CD2 TYR A 22 12.189 -6.611 -10.643 1.00 0.00 C ATOM 252 CE1 TYR A 22 10.314 -5.018 -11.890 1.00 0.00 C ATOM 253 CE2 TYR A 22 12.456 -6.085 -11.892 1.00 0.00 C ATOM 254 CZ TYR A 22 11.515 -5.289 -12.512 1.00 0.00 C ATOM 255 OH TYR A 22 11.776 -4.764 -13.757 1.00 0.00 O ATOM 0 H TYR A 22 7.955 -7.366 -8.755 1.00 0.00 H new ATOM 0 HA TYR A 22 10.397 -8.960 -9.261 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.174 -6.184 -8.031 1.00 0.00 H new ATOM 0 HB3 TYR A 22 11.645 -7.132 -8.123 1.00 0.00 H new ATOM 0 HD1 TYR A 22 9.114 -5.333 -10.158 1.00 0.00 H new ATOM 0 HD2 TYR A 22 12.927 -7.235 -10.162 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.579 -4.395 -12.378 1.00 0.00 H new ATOM 0 HE2 TYR A 22 13.396 -6.296 -12.380 1.00 0.00 H new ATOM 0 HH TYR A 22 12.665 -5.050 -14.053 1.00 0.00 H new ATOM 265 N GLY A 23 8.437 -8.869 -6.824 1.00 0.00 N ATOM 266 CA GLY A 23 8.150 -9.377 -5.495 1.00 0.00 C ATOM 267 C GLY A 23 6.696 -9.773 -5.327 1.00 0.00 C ATOM 268 O GLY A 23 6.074 -10.289 -6.256 1.00 0.00 O ATOM 0 H GLY A 23 7.615 -8.616 -7.373 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.784 -10.241 -5.295 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.404 -8.617 -4.756 1.00 0.00 H new ATOM 272 N LYS A 24 6.153 -9.532 -4.139 1.00 0.00 N ATOM 273 CA LYS A 24 4.764 -9.867 -3.850 1.00 0.00 C ATOM 274 C LYS A 24 4.118 -8.799 -2.973 1.00 0.00 C ATOM 275 O LYS A 24 4.763 -8.234 -2.090 1.00 0.00 O ATOM 276 CB LYS A 24 4.678 -11.229 -3.159 1.00 0.00 C ATOM 277 CG LYS A 24 3.262 -11.766 -3.045 1.00 0.00 C ATOM 278 CD LYS A 24 2.861 -12.551 -4.283 1.00 0.00 C ATOM 279 CE LYS A 24 3.779 -13.742 -4.508 1.00 0.00 C ATOM 280 NZ LYS A 24 4.273 -14.313 -3.225 1.00 0.00 N ATOM 0 H LYS A 24 6.654 -9.105 -3.360 1.00 0.00 H new ATOM 0 HA LYS A 24 4.224 -9.912 -4.796 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.286 -11.946 -3.711 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.108 -11.148 -2.161 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.185 -12.406 -2.166 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.569 -10.938 -2.898 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.833 -12.897 -4.179 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.890 -11.898 -5.155 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.245 -14.511 -5.066 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.628 -13.436 -5.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.647 -15.269 -3.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.028 -13.708 -2.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.490 -14.362 -2.542 1.00 0.00 H new ATOM 294 N ARG A 25 2.841 -8.528 -3.222 1.00 0.00 N ATOM 295 CA ARG A 25 2.108 -7.528 -2.455 1.00 0.00 C ATOM 296 C ARG A 25 1.215 -8.191 -1.410 1.00 0.00 C ATOM 297 O ARG A 25 0.682 -9.278 -1.633 1.00 0.00 O ATOM 298 CB ARG A 25 1.262 -6.658 -3.386 1.00 0.00 C ATOM 299 CG ARG A 25 0.307 -5.731 -2.653 1.00 0.00 C ATOM 300 CD ARG A 25 -0.873 -5.340 -3.529 1.00 0.00 C ATOM 301 NE ARG A 25 -1.403 -6.480 -4.274 1.00 0.00 N ATOM 302 CZ ARG A 25 -2.063 -7.484 -3.709 1.00 0.00 C ATOM 303 NH1 ARG A 25 -2.274 -7.490 -2.400 1.00 0.00 N ATOM 304 NH2 ARG A 25 -2.514 -8.486 -4.454 1.00 0.00 N ATOM 0 H ARG A 25 2.292 -8.987 -3.949 1.00 0.00 H new ATOM 0 HA ARG A 25 2.834 -6.898 -1.941 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.924 -6.061 -4.013 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.689 -7.304 -4.052 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.056 -6.221 -1.750 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.840 -4.834 -2.337 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.661 -4.915 -2.907 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.564 -4.562 -4.228 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.258 -6.506 -5.283 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.929 -6.722 -1.824 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.781 -8.263 -1.969 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.354 -8.485 -5.461 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.021 -9.257 -4.019 1.00 0.00 H new ATOM 318 N THR A 26 1.057 -7.529 -0.268 1.00 0.00 N ATOM 319 CA THR A 26 0.232 -8.055 0.812 1.00 0.00 C ATOM 320 C THR A 26 -1.026 -7.215 1.000 1.00 0.00 C ATOM 321 O THR A 26 -0.963 -6.083 1.479 1.00 0.00 O ATOM 322 CB THR A 26 1.008 -8.101 2.142 1.00 0.00 C ATOM 323 OG1 THR A 26 1.887 -6.975 2.235 1.00 0.00 O ATOM 324 CG2 THR A 26 1.811 -9.388 2.254 1.00 0.00 C ATOM 0 H THR A 26 1.490 -6.627 -0.067 1.00 0.00 H new ATOM 0 HA THR A 26 -0.049 -9.070 0.530 1.00 0.00 H new ATOM 0 HB THR A 26 0.288 -8.068 2.960 1.00 0.00 H new ATOM 0 HG1 THR A 26 1.431 -6.176 1.898 1.00 0.00 H new ATOM 0 HG21 THR A 26 2.351 -9.399 3.201 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.136 -10.243 2.211 1.00 0.00 H new ATOM 0 HG23 THR A 26 2.522 -9.446 1.430 1.00 0.00 H new ATOM 332 N GLY A 27 -2.170 -7.777 0.622 1.00 0.00 N ATOM 333 CA GLY A 27 -3.428 -7.065 0.758 1.00 0.00 C ATOM 334 C GLY A 27 -4.270 -7.130 -0.501 1.00 0.00 C ATOM 335 O GLY A 27 -4.746 -6.107 -0.991 1.00 0.00 O ATOM 0 H GLY A 27 -2.248 -8.713 0.224 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.992 -7.486 1.591 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.227 -6.022 1.004 1.00 0.00 H new ATOM 339 N SER A 28 -4.454 -8.338 -1.025 1.00 0.00 N ATOM 340 CA SER A 28 -5.241 -8.533 -2.238 1.00 0.00 C ATOM 341 C SER A 28 -6.481 -7.644 -2.229 1.00 0.00 C ATOM 342 O SER A 28 -6.922 -7.165 -3.274 1.00 0.00 O ATOM 343 CB SER A 28 -5.651 -10.000 -2.374 1.00 0.00 C ATOM 344 OG SER A 28 -5.938 -10.326 -3.723 1.00 0.00 O ATOM 0 H SER A 28 -4.069 -9.196 -0.629 1.00 0.00 H new ATOM 0 HA SER A 28 -4.623 -8.256 -3.092 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.850 -10.640 -2.004 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.527 -10.195 -1.755 1.00 0.00 H new ATOM 0 HG SER A 28 -6.196 -11.269 -3.784 1.00 0.00 H new ATOM 350 N SER A 29 -7.040 -7.430 -1.042 1.00 0.00 N ATOM 351 CA SER A 29 -8.232 -6.603 -0.896 1.00 0.00 C ATOM 352 C SER A 29 -7.862 -5.124 -0.827 1.00 0.00 C ATOM 353 O SER A 29 -6.882 -4.747 -0.184 1.00 0.00 O ATOM 354 CB SER A 29 -9.007 -7.005 0.360 1.00 0.00 C ATOM 355 OG SER A 29 -9.650 -8.256 0.183 1.00 0.00 O ATOM 0 H SER A 29 -6.686 -7.818 -0.167 1.00 0.00 H new ATOM 0 HA SER A 29 -8.863 -6.762 -1.770 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.326 -7.059 1.210 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.749 -6.241 0.594 1.00 0.00 H new ATOM 0 HG SER A 29 -10.137 -8.492 1.000 1.00 0.00 H new ATOM 361 N PHE A 30 -8.653 -4.291 -1.495 1.00 0.00 N ATOM 362 CA PHE A 30 -8.409 -2.853 -1.512 1.00 0.00 C ATOM 363 C PHE A 30 -9.643 -2.087 -1.043 1.00 0.00 C ATOM 364 O PHE A 30 -10.634 -1.981 -1.767 1.00 0.00 O ATOM 365 CB PHE A 30 -8.016 -2.397 -2.919 1.00 0.00 C ATOM 366 CG PHE A 30 -7.288 -3.448 -3.708 1.00 0.00 C ATOM 367 CD1 PHE A 30 -6.133 -4.030 -3.211 1.00 0.00 C ATOM 368 CD2 PHE A 30 -7.759 -3.854 -4.946 1.00 0.00 C ATOM 369 CE1 PHE A 30 -5.461 -4.997 -3.936 1.00 0.00 C ATOM 370 CE2 PHE A 30 -7.092 -4.820 -5.675 1.00 0.00 C ATOM 371 CZ PHE A 30 -5.942 -5.393 -5.168 1.00 0.00 C ATOM 0 H PHE A 30 -9.468 -4.587 -2.032 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.588 -2.641 -0.827 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -8.915 -2.104 -3.462 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -7.387 -1.510 -2.842 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.753 -3.725 -2.247 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.659 -3.410 -5.346 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.561 -5.442 -3.539 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -7.469 -5.126 -6.639 1.00 0.00 H new ATOM 0 HZ PHE A 30 -5.420 -6.150 -5.735 1.00 0.00 H new ATOM 381 N LEU A 31 -9.575 -1.556 0.173 1.00 0.00 N ATOM 382 CA LEU A 31 -10.686 -0.800 0.740 1.00 0.00 C ATOM 383 C LEU A 31 -10.301 0.662 0.945 1.00 0.00 C ATOM 384 O LEU A 31 -9.136 1.033 0.805 1.00 0.00 O ATOM 385 CB LEU A 31 -11.122 -1.416 2.070 1.00 0.00 C ATOM 386 CG LEU A 31 -12.035 -2.639 1.977 1.00 0.00 C ATOM 387 CD1 LEU A 31 -12.106 -3.356 3.316 1.00 0.00 C ATOM 388 CD2 LEU A 31 -13.426 -2.231 1.514 1.00 0.00 C ATOM 0 H LEU A 31 -8.763 -1.635 0.785 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.518 -0.842 0.037 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.228 -1.696 2.628 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.633 -0.649 2.652 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.616 -3.327 1.242 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.760 -4.223 3.230 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.108 -3.682 3.608 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.501 -2.677 4.072 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -14.063 -3.114 1.453 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -13.853 -1.524 2.225 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -13.360 -1.763 0.532 1.00 0.00 H new ATOM 400 N HIS A 32 -11.288 1.487 1.281 1.00 0.00 N ATOM 401 CA HIS A 32 -11.052 2.908 1.509 1.00 0.00 C ATOM 402 C HIS A 32 -10.229 3.126 2.775 1.00 0.00 C ATOM 403 O HIS A 32 -10.682 2.831 3.880 1.00 0.00 O ATOM 404 CB HIS A 32 -12.381 3.656 1.616 1.00 0.00 C ATOM 405 CG HIS A 32 -13.019 3.937 0.290 1.00 0.00 C ATOM 406 ND1 HIS A 32 -12.491 3.976 -0.956 1.00 0.00 N flip ATOM 407 CD2 HIS A 32 -14.360 4.223 0.145 1.00 0.00 C flip ATOM 408 CE1 HIS A 32 -13.512 4.280 -1.822 1.00 0.00 C flip ATOM 409 NE2 HIS A 32 -14.630 4.424 -1.132 1.00 0.00 N flip ATOM 0 H HIS A 32 -12.258 1.196 1.401 1.00 0.00 H new ATOM 0 HA HIS A 32 -10.491 3.299 0.660 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -13.070 3.070 2.225 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -12.217 4.599 2.138 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -15.078 4.275 0.950 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -13.417 4.384 -2.893 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -15.546 4.652 -1.520 1.00 0.00 H new ATOM 417 N GLY A 33 -9.016 3.643 2.605 1.00 0.00 N ATOM 418 CA GLY A 33 -8.149 3.891 3.742 1.00 0.00 C ATOM 419 C GLY A 33 -7.208 2.734 4.016 1.00 0.00 C ATOM 420 O GLY A 33 -6.486 2.735 5.013 1.00 0.00 O ATOM 0 H GLY A 33 -8.618 3.895 1.700 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.566 4.794 3.561 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.759 4.077 4.626 1.00 0.00 H new ATOM 424 N ASP A 34 -7.216 1.744 3.130 1.00 0.00 N ATOM 425 CA ASP A 34 -6.357 0.575 3.281 1.00 0.00 C ATOM 426 C ASP A 34 -4.915 0.910 2.914 1.00 0.00 C ATOM 427 O ASP A 34 -4.617 2.019 2.469 1.00 0.00 O ATOM 428 CB ASP A 34 -6.865 -0.574 2.409 1.00 0.00 C ATOM 429 CG ASP A 34 -6.269 -1.910 2.807 1.00 0.00 C ATOM 430 OD1 ASP A 34 -6.418 -2.299 3.984 1.00 0.00 O ATOM 431 OD2 ASP A 34 -5.655 -2.566 1.941 1.00 0.00 O ATOM 0 H ASP A 34 -7.808 1.728 2.300 1.00 0.00 H new ATOM 0 HA ASP A 34 -6.385 0.267 4.326 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.951 -0.628 2.481 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -6.625 -0.368 1.366 1.00 0.00 H new ATOM 436 N THR A 35 -4.022 -0.056 3.105 1.00 0.00 N ATOM 437 CA THR A 35 -2.610 0.136 2.796 1.00 0.00 C ATOM 438 C THR A 35 -1.972 -1.161 2.313 1.00 0.00 C ATOM 439 O THR A 35 -2.038 -2.188 2.990 1.00 0.00 O ATOM 440 CB THR A 35 -1.833 0.652 4.022 1.00 0.00 C ATOM 441 OG1 THR A 35 -2.304 0.005 5.209 1.00 0.00 O ATOM 442 CG2 THR A 35 -1.986 2.159 4.164 1.00 0.00 C ATOM 0 H THR A 35 -4.251 -0.979 3.472 1.00 0.00 H new ATOM 0 HA THR A 35 -2.558 0.881 2.002 1.00 0.00 H new ATOM 0 HB THR A 35 -0.777 0.422 3.879 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.804 0.337 5.983 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.429 2.501 5.036 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.599 2.650 3.271 1.00 0.00 H new ATOM 0 HG23 THR A 35 -3.040 2.408 4.286 1.00 0.00 H new ATOM 450 N LEU A 36 -1.353 -1.109 1.139 1.00 0.00 N ATOM 451 CA LEU A 36 -0.701 -2.281 0.564 1.00 0.00 C ATOM 452 C LEU A 36 0.811 -2.208 0.750 1.00 0.00 C ATOM 453 O LEU A 36 1.466 -1.289 0.256 1.00 0.00 O ATOM 454 CB LEU A 36 -1.038 -2.399 -0.923 1.00 0.00 C ATOM 455 CG LEU A 36 -2.526 -2.457 -1.271 1.00 0.00 C ATOM 456 CD1 LEU A 36 -2.751 -2.060 -2.722 1.00 0.00 C ATOM 457 CD2 LEU A 36 -3.082 -3.848 -1.005 1.00 0.00 C ATOM 0 H LEU A 36 -1.289 -0.268 0.566 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.071 -3.164 1.085 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.596 -1.549 -1.444 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.559 -3.297 -1.314 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.056 -1.748 -0.635 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.816 -2.107 -2.951 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.390 -1.044 -2.881 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -2.209 -2.744 -3.375 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.142 -3.871 -1.258 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.547 -4.576 -1.615 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.955 -4.095 0.049 1.00 0.00 H new ATOM 469 N THR A 37 1.362 -3.184 1.465 1.00 0.00 N ATOM 470 CA THR A 37 2.797 -3.232 1.715 1.00 0.00 C ATOM 471 C THR A 37 3.486 -4.222 0.783 1.00 0.00 C ATOM 472 O THR A 37 2.933 -5.273 0.460 1.00 0.00 O ATOM 473 CB THR A 37 3.101 -3.622 3.174 1.00 0.00 C ATOM 474 OG1 THR A 37 2.139 -3.025 4.051 1.00 0.00 O ATOM 475 CG2 THR A 37 4.501 -3.181 3.573 1.00 0.00 C ATOM 0 H THR A 37 0.836 -3.952 1.881 1.00 0.00 H new ATOM 0 HA THR A 37 3.183 -2.230 1.526 1.00 0.00 H new ATOM 0 HB THR A 37 3.043 -4.707 3.256 1.00 0.00 H new ATOM 0 HG1 THR A 37 2.338 -3.279 4.976 1.00 0.00 H new ATOM 0 HG21 THR A 37 4.692 -3.468 4.607 1.00 0.00 H new ATOM 0 HG22 THR A 37 5.233 -3.660 2.923 1.00 0.00 H new ATOM 0 HG23 THR A 37 4.583 -2.098 3.476 1.00 0.00 H new ATOM 483 N PHE A 38 4.696 -3.880 0.353 1.00 0.00 N ATOM 484 CA PHE A 38 5.460 -4.739 -0.543 1.00 0.00 C ATOM 485 C PHE A 38 6.785 -5.149 0.094 1.00 0.00 C ATOM 486 O PHE A 38 7.184 -4.605 1.123 1.00 0.00 O ATOM 487 CB PHE A 38 5.719 -4.025 -1.871 1.00 0.00 C ATOM 488 CG PHE A 38 4.503 -3.347 -2.435 1.00 0.00 C ATOM 489 CD1 PHE A 38 4.100 -2.110 -1.960 1.00 0.00 C ATOM 490 CD2 PHE A 38 3.763 -3.949 -3.440 1.00 0.00 C ATOM 491 CE1 PHE A 38 2.981 -1.484 -2.477 1.00 0.00 C ATOM 492 CE2 PHE A 38 2.644 -3.327 -3.962 1.00 0.00 C ATOM 493 CZ PHE A 38 2.252 -2.094 -3.478 1.00 0.00 C ATOM 0 H PHE A 38 5.168 -3.014 0.611 1.00 0.00 H new ATOM 0 HA PHE A 38 4.874 -5.639 -0.730 1.00 0.00 H new ATOM 0 HB2 PHE A 38 6.505 -3.283 -1.728 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.091 -4.748 -2.597 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.667 -1.629 -1.177 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.064 -4.914 -3.820 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.678 -0.519 -2.098 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.077 -3.805 -4.747 1.00 0.00 H new ATOM 0 HZ PHE A 38 1.376 -1.608 -3.882 1.00 0.00 H new ATOM 503 N GLU A 39 7.460 -6.112 -0.526 1.00 0.00 N ATOM 504 CA GLU A 39 8.738 -6.596 -0.018 1.00 0.00 C ATOM 505 C GLU A 39 9.578 -7.195 -1.142 1.00 0.00 C ATOM 506 O GLU A 39 9.064 -7.911 -2.003 1.00 0.00 O ATOM 507 CB GLU A 39 8.515 -7.639 1.079 1.00 0.00 C ATOM 508 CG GLU A 39 8.390 -7.042 2.470 1.00 0.00 C ATOM 509 CD GLU A 39 9.590 -6.198 2.853 1.00 0.00 C ATOM 510 OE1 GLU A 39 10.702 -6.496 2.369 1.00 0.00 O ATOM 511 OE2 GLU A 39 9.418 -5.241 3.637 1.00 0.00 O ATOM 0 H GLU A 39 7.143 -6.572 -1.380 1.00 0.00 H new ATOM 0 HA GLU A 39 9.277 -5.747 0.403 1.00 0.00 H new ATOM 0 HB2 GLU A 39 7.611 -8.204 0.853 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.344 -8.347 1.070 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.490 -6.430 2.519 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.269 -7.845 3.197 1.00 0.00 H new ATOM 518 N CYS A 40 10.873 -6.897 -1.129 1.00 0.00 N ATOM 519 CA CYS A 40 11.785 -7.405 -2.146 1.00 0.00 C ATOM 520 C CYS A 40 12.754 -8.422 -1.550 1.00 0.00 C ATOM 521 O CYS A 40 13.073 -8.390 -0.361 1.00 0.00 O ATOM 522 CB CYS A 40 12.566 -6.252 -2.781 1.00 0.00 C ATOM 523 SG CYS A 40 11.516 -4.944 -3.491 1.00 0.00 S ATOM 0 H CYS A 40 11.314 -6.306 -0.425 1.00 0.00 H new ATOM 0 HA CYS A 40 11.192 -7.902 -2.914 1.00 0.00 H new ATOM 0 HB2 CYS A 40 13.218 -5.810 -2.027 1.00 0.00 H new ATOM 0 HB3 CYS A 40 13.210 -6.652 -3.565 1.00 0.00 H new ATOM 528 N PRO A 41 13.232 -9.349 -2.394 1.00 0.00 N ATOM 529 CA PRO A 41 14.171 -10.393 -1.973 1.00 0.00 C ATOM 530 C PRO A 41 15.552 -9.834 -1.648 1.00 0.00 C ATOM 531 O PRO A 41 15.911 -8.743 -2.091 1.00 0.00 O ATOM 532 CB PRO A 41 14.242 -11.318 -3.191 1.00 0.00 C ATOM 533 CG PRO A 41 13.886 -10.449 -4.348 1.00 0.00 C ATOM 534 CD PRO A 41 12.894 -9.447 -3.824 1.00 0.00 C ATOM 0 HA PRO A 41 13.844 -10.891 -1.060 1.00 0.00 H new ATOM 0 HB2 PRO A 41 15.239 -11.743 -3.307 1.00 0.00 H new ATOM 0 HB3 PRO A 41 13.548 -12.153 -3.095 1.00 0.00 H new ATOM 0 HG2 PRO A 41 14.769 -9.951 -4.748 1.00 0.00 H new ATOM 0 HG3 PRO A 41 13.456 -11.036 -5.159 1.00 0.00 H new ATOM 0 HD2 PRO A 41 12.991 -8.485 -4.327 1.00 0.00 H new ATOM 0 HD3 PRO A 41 11.867 -9.782 -3.972 1.00 0.00 H new ATOM 542 N ALA A 42 16.324 -10.589 -0.873 1.00 0.00 N ATOM 543 CA ALA A 42 17.666 -10.170 -0.491 1.00 0.00 C ATOM 544 C ALA A 42 18.527 -9.898 -1.720 1.00 0.00 C ATOM 545 O ALA A 42 19.581 -9.270 -1.625 1.00 0.00 O ATOM 546 CB ALA A 42 18.319 -11.225 0.390 1.00 0.00 C ATOM 0 H ALA A 42 16.042 -11.495 -0.497 1.00 0.00 H new ATOM 0 HA ALA A 42 17.582 -9.242 0.075 1.00 0.00 H new ATOM 0 HB1 ALA A 42 19.321 -10.898 0.667 1.00 0.00 H new ATOM 0 HB2 ALA A 42 17.722 -11.368 1.290 1.00 0.00 H new ATOM 0 HB3 ALA A 42 18.383 -12.166 -0.156 1.00 0.00 H new ATOM 552 N ALA A 43 18.072 -10.377 -2.873 1.00 0.00 N ATOM 553 CA ALA A 43 18.800 -10.184 -4.121 1.00 0.00 C ATOM 554 C ALA A 43 18.744 -8.728 -4.571 1.00 0.00 C ATOM 555 O ALA A 43 19.501 -8.309 -5.446 1.00 0.00 O ATOM 556 CB ALA A 43 18.241 -11.095 -5.204 1.00 0.00 C ATOM 0 H ALA A 43 17.203 -10.902 -2.969 1.00 0.00 H new ATOM 0 HA ALA A 43 19.844 -10.443 -3.947 1.00 0.00 H new ATOM 0 HB1 ALA A 43 18.794 -10.940 -6.131 1.00 0.00 H new ATOM 0 HB2 ALA A 43 18.340 -12.135 -4.892 1.00 0.00 H new ATOM 0 HB3 ALA A 43 17.188 -10.863 -5.367 1.00 0.00 H new ATOM 562 N PHE A 44 17.842 -7.962 -3.966 1.00 0.00 N ATOM 563 CA PHE A 44 17.686 -6.552 -4.306 1.00 0.00 C ATOM 564 C PHE A 44 17.289 -5.738 -3.078 1.00 0.00 C ATOM 565 O PHE A 44 17.157 -6.276 -1.979 1.00 0.00 O ATOM 566 CB PHE A 44 16.635 -6.384 -5.405 1.00 0.00 C ATOM 567 CG PHE A 44 16.756 -7.394 -6.509 1.00 0.00 C ATOM 568 CD1 PHE A 44 17.894 -7.447 -7.298 1.00 0.00 C ATOM 569 CD2 PHE A 44 15.730 -8.292 -6.759 1.00 0.00 C ATOM 570 CE1 PHE A 44 18.008 -8.376 -8.314 1.00 0.00 C ATOM 571 CE2 PHE A 44 15.839 -9.224 -7.774 1.00 0.00 C ATOM 572 CZ PHE A 44 16.979 -9.265 -8.554 1.00 0.00 C ATOM 0 H PHE A 44 17.208 -8.293 -3.239 1.00 0.00 H new ATOM 0 HA PHE A 44 18.645 -6.183 -4.671 1.00 0.00 H new ATOM 0 HB2 PHE A 44 15.642 -6.459 -4.962 1.00 0.00 H new ATOM 0 HB3 PHE A 44 16.720 -5.383 -5.828 1.00 0.00 H new ATOM 0 HD1 PHE A 44 18.702 -6.753 -7.116 1.00 0.00 H new ATOM 0 HD2 PHE A 44 14.836 -8.263 -6.154 1.00 0.00 H new ATOM 0 HE1 PHE A 44 18.901 -8.407 -8.920 1.00 0.00 H new ATOM 0 HE2 PHE A 44 15.034 -9.920 -7.957 1.00 0.00 H new ATOM 0 HZ PHE A 44 17.065 -9.991 -9.349 1.00 0.00 H new ATOM 582 N GLU A 45 17.100 -4.436 -3.274 1.00 0.00 N ATOM 583 CA GLU A 45 16.720 -3.547 -2.182 1.00 0.00 C ATOM 584 C GLU A 45 15.505 -2.707 -2.564 1.00 0.00 C ATOM 585 O GLU A 45 15.333 -2.334 -3.725 1.00 0.00 O ATOM 586 CB GLU A 45 17.889 -2.634 -1.808 1.00 0.00 C ATOM 587 CG GLU A 45 17.604 -1.739 -0.613 1.00 0.00 C ATOM 588 CD GLU A 45 17.976 -2.390 0.705 1.00 0.00 C ATOM 589 OE1 GLU A 45 18.794 -3.334 0.691 1.00 0.00 O ATOM 590 OE2 GLU A 45 17.449 -1.956 1.750 1.00 0.00 O ATOM 0 H GLU A 45 17.204 -3.974 -4.178 1.00 0.00 H new ATOM 0 HA GLU A 45 16.459 -4.161 -1.320 1.00 0.00 H new ATOM 0 HB2 GLU A 45 18.763 -3.248 -1.591 1.00 0.00 H new ATOM 0 HB3 GLU A 45 18.141 -2.011 -2.666 1.00 0.00 H new ATOM 0 HG2 GLU A 45 18.157 -0.806 -0.722 1.00 0.00 H new ATOM 0 HG3 GLU A 45 16.545 -1.482 -0.601 1.00 0.00 H new ATOM 597 N LEU A 46 14.664 -2.412 -1.579 1.00 0.00 N ATOM 598 CA LEU A 46 13.464 -1.616 -1.810 1.00 0.00 C ATOM 599 C LEU A 46 13.814 -0.274 -2.444 1.00 0.00 C ATOM 600 O LEU A 46 14.769 0.388 -2.035 1.00 0.00 O ATOM 601 CB LEU A 46 12.716 -1.391 -0.494 1.00 0.00 C ATOM 602 CG LEU A 46 11.231 -1.045 -0.617 1.00 0.00 C ATOM 603 CD1 LEU A 46 10.495 -2.124 -1.395 1.00 0.00 C ATOM 604 CD2 LEU A 46 10.611 -0.861 0.761 1.00 0.00 C ATOM 0 H LEU A 46 14.791 -2.712 -0.612 1.00 0.00 H new ATOM 0 HA LEU A 46 12.821 -2.165 -2.498 1.00 0.00 H new ATOM 0 HB2 LEU A 46 12.810 -2.292 0.113 1.00 0.00 H new ATOM 0 HB3 LEU A 46 13.212 -0.587 0.050 1.00 0.00 H new ATOM 0 HG LEU A 46 11.140 -0.106 -1.163 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.440 -1.861 -1.473 1.00 0.00 H new ATOM 0 HD12 LEU A 46 10.922 -2.208 -2.394 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.594 -3.078 -0.877 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.554 -0.615 0.655 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.713 -1.784 1.332 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.121 -0.052 1.284 1.00 0.00 H new ATOM 616 N VAL A 47 13.035 0.124 -3.445 1.00 0.00 N ATOM 617 CA VAL A 47 13.261 1.389 -4.134 1.00 0.00 C ATOM 618 C VAL A 47 11.961 2.172 -4.286 1.00 0.00 C ATOM 619 O VAL A 47 11.550 2.502 -5.397 1.00 0.00 O ATOM 620 CB VAL A 47 13.879 1.166 -5.527 1.00 0.00 C ATOM 621 CG1 VAL A 47 14.392 2.479 -6.100 1.00 0.00 C ATOM 622 CG2 VAL A 47 14.994 0.134 -5.456 1.00 0.00 C ATOM 0 H VAL A 47 12.242 -0.412 -3.797 1.00 0.00 H new ATOM 0 HA VAL A 47 13.958 1.963 -3.523 1.00 0.00 H new ATOM 0 HB VAL A 47 13.104 0.785 -6.192 1.00 0.00 H new ATOM 0 HG11 VAL A 47 14.825 2.302 -7.084 1.00 0.00 H new ATOM 0 HG12 VAL A 47 13.566 3.185 -6.189 1.00 0.00 H new ATOM 0 HG13 VAL A 47 15.153 2.892 -5.438 1.00 0.00 H new ATOM 0 HG21 VAL A 47 15.419 -0.011 -6.449 1.00 0.00 H new ATOM 0 HG22 VAL A 47 15.771 0.484 -4.776 1.00 0.00 H new ATOM 0 HG23 VAL A 47 14.592 -0.811 -5.092 1.00 0.00 H new ATOM 632 N GLY A 48 11.319 2.466 -3.159 1.00 0.00 N ATOM 633 CA GLY A 48 10.073 3.209 -3.188 1.00 0.00 C ATOM 634 C GLY A 48 9.339 3.163 -1.862 1.00 0.00 C ATOM 635 O GLY A 48 9.893 2.724 -0.855 1.00 0.00 O ATOM 0 H GLY A 48 11.640 2.203 -2.227 1.00 0.00 H new ATOM 0 HA2 GLY A 48 10.279 4.247 -3.450 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.430 2.804 -3.970 1.00 0.00 H new ATOM 639 N GLU A 49 8.091 3.619 -1.862 1.00 0.00 N ATOM 640 CA GLU A 49 7.283 3.631 -0.649 1.00 0.00 C ATOM 641 C GLU A 49 6.849 2.217 -0.271 1.00 0.00 C ATOM 642 O GLU A 49 5.922 1.662 -0.862 1.00 0.00 O ATOM 643 CB GLU A 49 6.052 4.520 -0.837 1.00 0.00 C ATOM 644 CG GLU A 49 5.504 4.510 -2.254 1.00 0.00 C ATOM 645 CD GLU A 49 6.153 5.556 -3.139 1.00 0.00 C ATOM 646 OE1 GLU A 49 7.068 6.256 -2.655 1.00 0.00 O ATOM 647 OE2 GLU A 49 5.747 5.676 -4.313 1.00 0.00 O ATOM 0 H GLU A 49 7.618 3.985 -2.688 1.00 0.00 H new ATOM 0 HA GLU A 49 7.893 4.035 0.159 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.270 4.193 -0.152 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.308 5.543 -0.563 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.657 3.524 -2.692 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.428 4.682 -2.224 1.00 0.00 H new ATOM 654 N ARG A 50 7.526 1.641 0.716 1.00 0.00 N ATOM 655 CA ARG A 50 7.212 0.292 1.172 1.00 0.00 C ATOM 656 C ARG A 50 5.703 0.082 1.251 1.00 0.00 C ATOM 657 O ARG A 50 5.210 -1.032 1.069 1.00 0.00 O ATOM 658 CB ARG A 50 7.846 0.032 2.540 1.00 0.00 C ATOM 659 CG ARG A 50 7.158 0.767 3.679 1.00 0.00 C ATOM 660 CD ARG A 50 7.698 2.180 3.837 1.00 0.00 C ATOM 661 NE ARG A 50 9.157 2.206 3.887 1.00 0.00 N ATOM 662 CZ ARG A 50 9.876 3.319 3.793 1.00 0.00 C ATOM 663 NH1 ARG A 50 9.273 4.491 3.645 1.00 0.00 N ATOM 664 NH2 ARG A 50 11.200 3.262 3.847 1.00 0.00 N ATOM 0 H ARG A 50 8.295 2.087 1.216 1.00 0.00 H new ATOM 0 HA ARG A 50 7.622 -0.413 0.449 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.824 -1.039 2.744 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.894 0.329 2.508 1.00 0.00 H new ATOM 0 HG2 ARG A 50 6.085 0.805 3.493 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.301 0.216 4.608 1.00 0.00 H new ATOM 0 HD2 ARG A 50 7.353 2.795 3.006 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.296 2.622 4.749 1.00 0.00 H new ATOM 0 HE ARG A 50 9.651 1.321 4.000 1.00 0.00 H new ATOM 0 HH11 ARG A 50 8.255 4.539 3.603 1.00 0.00 H new ATOM 0 HH12 ARG A 50 9.827 5.344 3.573 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.668 2.363 3.961 1.00 0.00 H new ATOM 0 HH22 ARG A 50 11.751 4.118 3.775 1.00 0.00 H new ATOM 678 N VAL A 51 4.974 1.159 1.523 1.00 0.00 N ATOM 679 CA VAL A 51 3.521 1.094 1.626 1.00 0.00 C ATOM 680 C VAL A 51 2.878 2.398 1.167 1.00 0.00 C ATOM 681 O VAL A 51 3.475 3.469 1.281 1.00 0.00 O ATOM 682 CB VAL A 51 3.073 0.793 3.068 1.00 0.00 C ATOM 683 CG1 VAL A 51 3.778 1.716 4.050 1.00 0.00 C ATOM 684 CG2 VAL A 51 1.562 0.921 3.194 1.00 0.00 C ATOM 0 H VAL A 51 5.366 2.088 1.676 1.00 0.00 H new ATOM 0 HA VAL A 51 3.194 0.283 0.975 1.00 0.00 H new ATOM 0 HB VAL A 51 3.349 -0.234 3.309 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.449 1.488 5.064 1.00 0.00 H new ATOM 0 HG12 VAL A 51 4.856 1.570 3.977 1.00 0.00 H new ATOM 0 HG13 VAL A 51 3.536 2.752 3.814 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.263 0.705 4.220 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.260 1.935 2.934 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.079 0.214 2.519 1.00 0.00 H new ATOM 694 N ILE A 52 1.659 2.299 0.648 1.00 0.00 N ATOM 695 CA ILE A 52 0.935 3.472 0.173 1.00 0.00 C ATOM 696 C ILE A 52 -0.477 3.516 0.749 1.00 0.00 C ATOM 697 O ILE A 52 -0.983 2.517 1.260 1.00 0.00 O ATOM 698 CB ILE A 52 0.851 3.498 -1.364 1.00 0.00 C ATOM 699 CG1 ILE A 52 0.438 2.124 -1.897 1.00 0.00 C ATOM 700 CG2 ILE A 52 2.184 3.924 -1.960 1.00 0.00 C ATOM 701 CD1 ILE A 52 0.004 2.144 -3.347 1.00 0.00 C ATOM 0 H ILE A 52 1.152 1.420 0.546 1.00 0.00 H new ATOM 0 HA ILE A 52 1.492 4.345 0.513 1.00 0.00 H new ATOM 0 HB ILE A 52 0.094 4.224 -1.660 1.00 0.00 H new ATOM 0 HG12 ILE A 52 1.274 1.434 -1.786 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.378 1.737 -1.287 1.00 0.00 H new ATOM 0 HG21 ILE A 52 2.109 3.938 -3.047 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.441 4.921 -1.602 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.959 3.219 -1.659 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.274 1.137 -3.657 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.852 2.809 -3.461 1.00 0.00 H new ATOM 0 HD13 ILE A 52 0.826 2.501 -3.968 1.00 0.00 H new ATOM 713 N THR A 53 -1.110 4.682 0.661 1.00 0.00 N ATOM 714 CA THR A 53 -2.463 4.858 1.172 1.00 0.00 C ATOM 715 C THR A 53 -3.452 5.103 0.038 1.00 0.00 C ATOM 716 O THR A 53 -3.111 5.716 -0.974 1.00 0.00 O ATOM 717 CB THR A 53 -2.540 6.030 2.168 1.00 0.00 C ATOM 718 OG1 THR A 53 -1.391 6.024 3.022 1.00 0.00 O ATOM 719 CG2 THR A 53 -3.804 5.943 3.010 1.00 0.00 C ATOM 0 H THR A 53 -0.706 5.519 0.240 1.00 0.00 H new ATOM 0 HA THR A 53 -2.728 3.935 1.688 1.00 0.00 H new ATOM 0 HB THR A 53 -2.565 6.960 1.599 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.447 6.773 3.651 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.836 6.781 3.706 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.678 5.978 2.359 1.00 0.00 H new ATOM 0 HG23 THR A 53 -3.805 5.007 3.569 1.00 0.00 H new ATOM 727 N CYS A 54 -4.678 4.622 0.214 1.00 0.00 N ATOM 728 CA CYS A 54 -5.717 4.789 -0.795 1.00 0.00 C ATOM 729 C CYS A 54 -6.536 6.048 -0.528 1.00 0.00 C ATOM 730 O CYS A 54 -6.744 6.432 0.622 1.00 0.00 O ATOM 731 CB CYS A 54 -6.635 3.565 -0.819 1.00 0.00 C ATOM 732 SG CYS A 54 -7.607 3.395 -2.351 1.00 0.00 S ATOM 0 H CYS A 54 -4.976 4.113 1.046 1.00 0.00 H new ATOM 0 HA CYS A 54 -5.233 4.891 -1.766 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -6.031 2.668 -0.683 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -7.319 3.620 0.028 1.00 0.00 H new ATOM 737 N GLN A 55 -6.999 6.685 -1.599 1.00 0.00 N ATOM 738 CA GLN A 55 -7.795 7.900 -1.480 1.00 0.00 C ATOM 739 C GLN A 55 -9.240 7.648 -1.899 1.00 0.00 C ATOM 740 O GLN A 55 -9.530 6.685 -2.608 1.00 0.00 O ATOM 741 CB GLN A 55 -7.192 9.016 -2.335 1.00 0.00 C ATOM 742 CG GLN A 55 -5.674 9.081 -2.269 1.00 0.00 C ATOM 743 CD GLN A 55 -5.176 9.935 -1.120 1.00 0.00 C ATOM 744 OE1 GLN A 55 -4.909 9.433 -0.028 1.00 0.00 O ATOM 745 NE2 GLN A 55 -5.047 11.235 -1.361 1.00 0.00 N ATOM 0 H GLN A 55 -6.836 6.380 -2.558 1.00 0.00 H new ATOM 0 HA GLN A 55 -7.787 8.208 -0.434 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -7.496 8.873 -3.372 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -7.603 9.972 -2.011 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -5.275 8.072 -2.166 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -5.290 9.481 -3.207 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -5.280 11.609 -2.281 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.715 11.859 -0.626 1.00 0.00 H new ATOM 754 N GLN A 56 -10.140 8.519 -1.455 1.00 0.00 N ATOM 755 CA GLN A 56 -11.555 8.389 -1.783 1.00 0.00 C ATOM 756 C GLN A 56 -11.783 8.554 -3.282 1.00 0.00 C ATOM 757 O GLN A 56 -12.882 8.315 -3.782 1.00 0.00 O ATOM 758 CB GLN A 56 -12.376 9.424 -1.013 1.00 0.00 C ATOM 759 CG GLN A 56 -12.161 10.851 -1.492 1.00 0.00 C ATOM 760 CD GLN A 56 -12.532 11.881 -0.444 1.00 0.00 C ATOM 761 OE1 GLN A 56 -13.596 12.497 -0.511 1.00 0.00 O ATOM 762 NE2 GLN A 56 -11.654 12.074 0.533 1.00 0.00 N ATOM 0 H GLN A 56 -9.915 9.322 -0.868 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.879 7.390 -1.492 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -13.434 9.175 -1.102 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -12.122 9.363 0.045 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -11.116 10.983 -1.771 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -12.755 11.022 -2.390 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -10.784 11.541 0.550 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -11.849 12.755 1.267 1.00 0.00 H new ATOM 771 N ASN A 57 -10.738 8.965 -3.993 1.00 0.00 N ATOM 772 CA ASN A 57 -10.826 9.163 -5.435 1.00 0.00 C ATOM 773 C ASN A 57 -10.325 7.932 -6.185 1.00 0.00 C ATOM 774 O ASN A 57 -9.747 8.043 -7.265 1.00 0.00 O ATOM 775 CB ASN A 57 -10.016 10.392 -5.852 1.00 0.00 C ATOM 776 CG ASN A 57 -10.782 11.685 -5.650 1.00 0.00 C ATOM 777 OD1 ASN A 57 -11.795 11.929 -6.306 1.00 0.00 O ATOM 778 ND2 ASN A 57 -10.300 12.522 -4.738 1.00 0.00 N ATOM 0 H ASN A 57 -9.821 9.167 -3.594 1.00 0.00 H new ATOM 0 HA ASN A 57 -11.873 9.322 -5.692 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -9.091 10.427 -5.276 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.735 10.300 -6.901 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -10.773 13.408 -4.558 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -9.457 12.279 -4.217 1.00 0.00 H new ATOM 785 N ASN A 58 -10.553 6.759 -5.603 1.00 0.00 N ATOM 786 CA ASN A 58 -10.125 5.506 -6.216 1.00 0.00 C ATOM 787 C ASN A 58 -8.726 5.641 -6.810 1.00 0.00 C ATOM 788 O ASN A 58 -8.454 5.139 -7.900 1.00 0.00 O ATOM 789 CB ASN A 58 -11.115 5.082 -7.303 1.00 0.00 C ATOM 790 CG ASN A 58 -11.222 6.106 -8.418 1.00 0.00 C ATOM 791 OD1 ASN A 58 -12.356 6.795 -8.480 1.00 0.00 O flip ATOM 792 ND2 ASN A 58 -10.297 6.274 -9.212 1.00 0.00 N flip ATOM 0 H ASN A 58 -11.031 6.650 -4.709 1.00 0.00 H new ATOM 0 HA ASN A 58 -10.098 4.741 -5.440 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -10.804 4.125 -7.721 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -12.098 4.930 -6.857 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -9.444 5.721 -9.126 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -10.383 6.966 -9.956 1.00 0.00 H new ATOM 799 N GLN A 59 -7.845 6.322 -6.085 1.00 0.00 N ATOM 800 CA GLN A 59 -6.474 6.523 -6.541 1.00 0.00 C ATOM 801 C GLN A 59 -5.528 6.704 -5.359 1.00 0.00 C ATOM 802 O GLN A 59 -5.735 7.576 -4.514 1.00 0.00 O ATOM 803 CB GLN A 59 -6.395 7.740 -7.464 1.00 0.00 C ATOM 804 CG GLN A 59 -6.690 9.056 -6.763 1.00 0.00 C ATOM 805 CD GLN A 59 -5.457 9.670 -6.130 1.00 0.00 C ATOM 806 OE1 GLN A 59 -4.347 9.158 -6.281 1.00 0.00 O ATOM 807 NE2 GLN A 59 -5.645 10.774 -5.417 1.00 0.00 N ATOM 0 H GLN A 59 -8.055 6.744 -5.180 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.168 5.635 -7.095 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -5.399 7.788 -7.904 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -7.100 7.609 -8.285 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.113 9.759 -7.481 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -7.445 8.892 -5.994 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -6.582 11.164 -5.318 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -4.852 11.232 -4.968 1.00 0.00 H new ATOM 816 N TRP A 60 -4.492 5.875 -5.304 1.00 0.00 N ATOM 817 CA TRP A 60 -3.514 5.944 -4.224 1.00 0.00 C ATOM 818 C TRP A 60 -2.673 7.211 -4.331 1.00 0.00 C ATOM 819 O TRP A 60 -2.514 7.772 -5.415 1.00 0.00 O ATOM 820 CB TRP A 60 -2.608 4.712 -4.250 1.00 0.00 C ATOM 821 CG TRP A 60 -3.364 3.418 -4.245 1.00 0.00 C ATOM 822 CD1 TRP A 60 -4.016 2.845 -5.300 1.00 0.00 C ATOM 823 CD2 TRP A 60 -3.549 2.538 -3.131 1.00 0.00 C ATOM 824 NE1 TRP A 60 -4.594 1.662 -4.908 1.00 0.00 N ATOM 825 CE2 TRP A 60 -4.322 1.450 -3.583 1.00 0.00 C ATOM 826 CE3 TRP A 60 -3.135 2.561 -1.796 1.00 0.00 C ATOM 827 CZ2 TRP A 60 -4.688 0.399 -2.746 1.00 0.00 C ATOM 828 CZ3 TRP A 60 -3.500 1.518 -0.967 1.00 0.00 C ATOM 829 CH2 TRP A 60 -4.269 0.448 -1.444 1.00 0.00 C ATOM 0 H TRP A 60 -4.307 5.147 -5.994 1.00 0.00 H new ATOM 0 HA TRP A 60 -4.055 5.969 -3.278 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -1.977 4.752 -5.138 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -1.944 4.740 -3.386 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -4.069 3.261 -6.295 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -5.138 1.042 -5.507 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -2.540 3.380 -1.419 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -5.282 -0.426 -3.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -3.187 1.527 0.067 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -4.536 -0.353 -0.771 1.00 0.00 H new ATOM 840 N SER A 61 -2.137 7.657 -3.200 1.00 0.00 N ATOM 841 CA SER A 61 -1.314 8.861 -3.167 1.00 0.00 C ATOM 842 C SER A 61 0.130 8.544 -3.542 1.00 0.00 C ATOM 843 O SER A 61 0.997 9.415 -3.512 1.00 0.00 O ATOM 844 CB SER A 61 -1.363 9.500 -1.777 1.00 0.00 C ATOM 845 OG SER A 61 -1.152 8.532 -0.764 1.00 0.00 O ATOM 0 H SER A 61 -2.257 7.203 -2.294 1.00 0.00 H new ATOM 0 HA SER A 61 -1.714 9.564 -3.897 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.604 10.279 -1.704 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.329 9.982 -1.629 1.00 0.00 H new ATOM 0 HG SER A 61 -1.186 8.965 0.114 1.00 0.00 H new ATOM 851 N GLY A 62 0.380 7.286 -3.896 1.00 0.00 N ATOM 852 CA GLY A 62 1.719 6.874 -4.272 1.00 0.00 C ATOM 853 C GLY A 62 1.727 5.583 -5.066 1.00 0.00 C ATOM 854 O GLY A 62 0.895 4.704 -4.842 1.00 0.00 O ATOM 0 H GLY A 62 -0.321 6.546 -3.929 1.00 0.00 H new ATOM 0 HA2 GLY A 62 2.186 7.663 -4.862 1.00 0.00 H new ATOM 0 HA3 GLY A 62 2.323 6.748 -3.373 1.00 0.00 H new ATOM 858 N ASN A 63 2.668 5.468 -5.997 1.00 0.00 N ATOM 859 CA ASN A 63 2.779 4.275 -6.829 1.00 0.00 C ATOM 860 C ASN A 63 3.523 3.165 -6.092 1.00 0.00 C ATOM 861 O ASN A 63 4.350 3.430 -5.218 1.00 0.00 O ATOM 862 CB ASN A 63 3.500 4.605 -8.137 1.00 0.00 C ATOM 863 CG ASN A 63 2.557 5.143 -9.196 1.00 0.00 C ATOM 864 OD1 ASN A 63 2.500 6.349 -9.437 1.00 0.00 O ATOM 865 ND2 ASN A 63 1.812 4.249 -9.835 1.00 0.00 N ATOM 0 H ASN A 63 3.365 6.186 -6.195 1.00 0.00 H new ATOM 0 HA ASN A 63 1.772 3.926 -7.055 1.00 0.00 H new ATOM 0 HB2 ASN A 63 4.281 5.340 -7.943 1.00 0.00 H new ATOM 0 HB3 ASN A 63 3.992 3.708 -8.514 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.160 4.552 -10.558 1.00 0.00 H new ATOM 0 HD22 ASN A 63 1.892 3.259 -9.603 1.00 0.00 H new ATOM 872 N LYS A 64 3.224 1.921 -6.450 1.00 0.00 N ATOM 873 CA LYS A 64 3.864 0.770 -5.825 1.00 0.00 C ATOM 874 C LYS A 64 5.383 0.868 -5.931 1.00 0.00 C ATOM 875 O LYS A 64 5.927 1.443 -6.873 1.00 0.00 O ATOM 876 CB LYS A 64 3.380 -0.526 -6.478 1.00 0.00 C ATOM 877 CG LYS A 64 3.143 -0.402 -7.974 1.00 0.00 C ATOM 878 CD LYS A 64 3.225 -1.753 -8.665 1.00 0.00 C ATOM 879 CE LYS A 64 3.092 -1.615 -10.174 1.00 0.00 C ATOM 880 NZ LYS A 64 3.986 -0.554 -10.716 1.00 0.00 N ATOM 0 H LYS A 64 2.542 1.684 -7.170 1.00 0.00 H new ATOM 0 HA LYS A 64 3.590 0.762 -4.770 1.00 0.00 H new ATOM 0 HB2 LYS A 64 4.116 -1.310 -6.299 1.00 0.00 H new ATOM 0 HB3 LYS A 64 2.454 -0.842 -5.997 1.00 0.00 H new ATOM 0 HG2 LYS A 64 2.163 0.040 -8.153 1.00 0.00 H new ATOM 0 HG3 LYS A 64 3.881 0.274 -8.406 1.00 0.00 H new ATOM 0 HD2 LYS A 64 4.176 -2.229 -8.424 1.00 0.00 H new ATOM 0 HD3 LYS A 64 2.437 -2.405 -8.287 1.00 0.00 H new ATOM 0 HE2 LYS A 64 3.330 -2.567 -10.648 1.00 0.00 H new ATOM 0 HE3 LYS A 64 2.058 -1.383 -10.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 4.088 -0.677 -11.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 3.575 0.381 -10.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 4.920 -0.623 -10.265 1.00 0.00 H new ATOM 894 N PRO A 65 6.084 0.292 -4.943 1.00 0.00 N ATOM 895 CA PRO A 65 7.550 0.300 -4.904 1.00 0.00 C ATOM 896 C PRO A 65 8.163 -0.582 -5.986 1.00 0.00 C ATOM 897 O PRO A 65 7.462 -1.077 -6.868 1.00 0.00 O ATOM 898 CB PRO A 65 7.870 -0.257 -3.515 1.00 0.00 C ATOM 899 CG PRO A 65 6.686 -1.087 -3.157 1.00 0.00 C ATOM 900 CD PRO A 65 5.501 -0.411 -3.788 1.00 0.00 C ATOM 0 HA PRO A 65 7.958 1.295 -5.084 1.00 0.00 H new ATOM 0 HB2 PRO A 65 8.782 -0.854 -3.528 1.00 0.00 H new ATOM 0 HB3 PRO A 65 8.024 0.545 -2.793 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.797 -2.106 -3.528 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.568 -1.152 -2.075 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.744 -1.132 -4.097 1.00 0.00 H new ATOM 0 HD3 PRO A 65 5.019 0.281 -3.098 1.00 0.00 H new ATOM 908 N SER A 66 9.476 -0.775 -5.912 1.00 0.00 N ATOM 909 CA SER A 66 10.184 -1.596 -6.887 1.00 0.00 C ATOM 910 C SER A 66 11.466 -2.167 -6.289 1.00 0.00 C ATOM 911 O SER A 66 11.951 -1.692 -5.261 1.00 0.00 O ATOM 912 CB SER A 66 10.513 -0.772 -8.134 1.00 0.00 C ATOM 913 OG SER A 66 10.648 -1.604 -9.274 1.00 0.00 O ATOM 0 H SER A 66 10.071 -0.374 -5.187 1.00 0.00 H new ATOM 0 HA SER A 66 9.534 -2.425 -7.167 1.00 0.00 H new ATOM 0 HB2 SER A 66 9.726 -0.038 -8.307 1.00 0.00 H new ATOM 0 HB3 SER A 66 11.437 -0.217 -7.974 1.00 0.00 H new ATOM 0 HG SER A 66 10.856 -1.054 -10.058 1.00 0.00 H new ATOM 919 N CYS A 67 12.010 -3.190 -6.939 1.00 0.00 N ATOM 920 CA CYS A 67 13.235 -3.828 -6.473 1.00 0.00 C ATOM 921 C CYS A 67 14.328 -3.750 -7.535 1.00 0.00 C ATOM 922 O CYS A 67 14.209 -4.342 -8.608 1.00 0.00 O ATOM 923 CB CYS A 67 12.967 -5.289 -6.108 1.00 0.00 C ATOM 924 SG CYS A 67 11.291 -5.600 -5.467 1.00 0.00 S ATOM 0 H CYS A 67 11.621 -3.595 -7.791 1.00 0.00 H new ATOM 0 HA CYS A 67 13.577 -3.295 -5.586 1.00 0.00 H new ATOM 0 HB2 CYS A 67 13.127 -5.908 -6.991 1.00 0.00 H new ATOM 0 HB3 CYS A 67 13.695 -5.605 -5.360 1.00 0.00 H new ATOM 929 N SER A 68 15.392 -3.014 -7.229 1.00 0.00 N ATOM 930 CA SER A 68 16.505 -2.855 -8.158 1.00 0.00 C ATOM 931 C SER A 68 17.777 -3.480 -7.594 1.00 0.00 C ATOM 932 O SER A 68 18.329 -4.418 -8.168 1.00 0.00 O ATOM 933 CB SER A 68 16.739 -1.373 -8.457 1.00 0.00 C ATOM 934 OG SER A 68 15.515 -0.660 -8.492 1.00 0.00 O ATOM 0 H SER A 68 15.507 -2.518 -6.345 1.00 0.00 H new ATOM 0 HA SER A 68 16.249 -3.369 -9.085 1.00 0.00 H new ATOM 0 HB2 SER A 68 17.392 -0.944 -7.697 1.00 0.00 H new ATOM 0 HB3 SER A 68 17.252 -1.268 -9.413 1.00 0.00 H new ATOM 0 HG SER A 68 15.692 0.285 -8.683 1.00 0.00 H new ATOM 940 N GLY A 69 18.238 -2.951 -6.464 1.00 0.00 N ATOM 941 CA GLY A 69 19.442 -3.468 -5.841 1.00 0.00 C ATOM 942 C GLY A 69 20.690 -2.737 -6.295 1.00 0.00 C ATOM 943 O GLY A 69 20.680 -2.003 -7.283 1.00 0.00 O ATOM 0 H GLY A 69 17.799 -2.174 -5.970 1.00 0.00 H new ATOM 0 HA2 GLY A 69 19.351 -3.386 -4.758 1.00 0.00 H new ATOM 0 HA3 GLY A 69 19.541 -4.528 -6.073 1.00 0.00 H new ATOM 947 N PRO A 70 21.796 -2.934 -5.561 1.00 0.00 N ATOM 948 CA PRO A 70 23.077 -2.295 -5.874 1.00 0.00 C ATOM 949 C PRO A 70 23.705 -2.850 -7.148 1.00 0.00 C ATOM 950 O PRO A 70 24.406 -2.138 -7.868 1.00 0.00 O ATOM 951 CB PRO A 70 23.947 -2.630 -4.660 1.00 0.00 C ATOM 952 CG PRO A 70 23.357 -3.881 -4.105 1.00 0.00 C ATOM 953 CD PRO A 70 21.880 -3.795 -4.370 1.00 0.00 C ATOM 0 HA PRO A 70 22.966 -1.226 -6.054 1.00 0.00 H new ATOM 0 HB2 PRO A 70 24.988 -2.777 -4.947 1.00 0.00 H new ATOM 0 HB3 PRO A 70 23.930 -1.824 -3.926 1.00 0.00 H new ATOM 0 HG2 PRO A 70 23.788 -4.761 -4.582 1.00 0.00 H new ATOM 0 HG3 PRO A 70 23.558 -3.967 -3.037 1.00 0.00 H new ATOM 0 HD2 PRO A 70 21.447 -4.778 -4.554 1.00 0.00 H new ATOM 0 HD3 PRO A 70 21.345 -3.364 -3.524 1.00 0.00 H new ATOM 961 N SER A 71 23.450 -4.126 -7.421 1.00 0.00 N ATOM 962 CA SER A 71 23.994 -4.777 -8.607 1.00 0.00 C ATOM 963 C SER A 71 23.417 -4.161 -9.878 1.00 0.00 C ATOM 964 O SER A 71 22.361 -4.575 -10.357 1.00 0.00 O ATOM 965 CB SER A 71 23.696 -6.277 -8.573 1.00 0.00 C ATOM 966 OG SER A 71 24.094 -6.904 -9.780 1.00 0.00 O ATOM 0 H SER A 71 22.870 -4.729 -6.837 1.00 0.00 H new ATOM 0 HA SER A 71 25.074 -4.628 -8.610 1.00 0.00 H new ATOM 0 HB2 SER A 71 24.217 -6.735 -7.733 1.00 0.00 H new ATOM 0 HB3 SER A 71 22.630 -6.435 -8.412 1.00 0.00 H new ATOM 0 HG SER A 71 23.894 -7.862 -9.732 1.00 0.00 H new ATOM 972 N SER A 72 24.117 -3.169 -10.418 1.00 0.00 N ATOM 973 CA SER A 72 23.674 -2.493 -11.631 1.00 0.00 C ATOM 974 C SER A 72 24.402 -3.039 -12.856 1.00 0.00 C ATOM 975 O SER A 72 25.162 -2.325 -13.510 1.00 0.00 O ATOM 976 CB SER A 72 23.908 -0.985 -11.515 1.00 0.00 C ATOM 977 OG SER A 72 23.230 -0.450 -10.391 1.00 0.00 O ATOM 0 H SER A 72 24.994 -2.816 -10.034 1.00 0.00 H new ATOM 0 HA SER A 72 22.607 -2.680 -11.751 1.00 0.00 H new ATOM 0 HB2 SER A 72 24.976 -0.785 -11.429 1.00 0.00 H new ATOM 0 HB3 SER A 72 23.563 -0.489 -12.422 1.00 0.00 H new ATOM 0 HG SER A 72 23.618 -0.818 -9.570 1.00 0.00 H new ATOM 983 N GLY A 73 24.165 -4.311 -13.159 1.00 0.00 N ATOM 984 CA GLY A 73 24.806 -4.933 -14.304 1.00 0.00 C ATOM 985 C GLY A 73 23.987 -4.795 -15.572 1.00 0.00 C ATOM 986 O GLY A 73 23.541 -3.700 -15.914 1.00 0.00 O ATOM 0 H GLY A 73 23.541 -4.922 -12.633 1.00 0.00 H new ATOM 0 HA2 GLY A 73 25.786 -4.482 -14.457 1.00 0.00 H new ATOM 0 HA3 GLY A 73 24.971 -5.990 -14.095 1.00 0.00 H new TER 990 GLY A 73