USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 289 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 68 TYR OH : rot 168:sc= 0.656 USER MOD Set 1.2: A 80 ASN : amide:sc= -0.125 K(o=0.53,f=-5.7!) USER MOD Single : A 45 SER OG : rot 31:sc= 0.0848 USER MOD Single : A 49 GLN : amide:sc= -1.45 X(o=-1.5,f=-1.7) USER MOD Single : A 52 SER OG : rot 180:sc= 0.029 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= 0.607 K(o=0.61,f=-1.2) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 GLN : amide:sc= -0.162 X(o=-0.16,f=0.16) USER MOD Single : A 66 GLN : amide:sc= -1.14 K(o=-1.1,f=-6.2!) USER MOD Single : A 67 SER OG : rot 31:sc= 0.391 USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.0703 USER MOD Single : A 84 HIS : no HD1:sc= -3.17! X(o=-3.2!,f=-3.3) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 -1.885 -19.839 -8.661 1.00 0.00 N ATOM 2 CA SER A 45 -3.133 -19.721 -7.852 1.00 0.00 C ATOM 3 C SER A 45 -4.362 -19.832 -8.757 1.00 0.00 C ATOM 4 O SER A 45 -5.297 -20.553 -8.462 1.00 0.00 O ATOM 5 CB SER A 45 -3.063 -18.336 -7.212 1.00 0.00 C ATOM 6 OG SER A 45 -1.979 -18.299 -6.293 1.00 0.00 O ATOM 0 HA SER A 45 -3.216 -20.510 -7.105 1.00 0.00 H new ATOM 0 HB2 SER A 45 -2.930 -17.574 -7.980 1.00 0.00 H new ATOM 0 HB3 SER A 45 -3.998 -18.112 -6.699 1.00 0.00 H new ATOM 0 HG SER A 45 -1.266 -18.895 -6.604 1.00 0.00 H new ATOM 14 N ASP A 46 -4.365 -19.123 -9.857 1.00 0.00 N ATOM 15 CA ASP A 46 -5.530 -19.181 -10.790 1.00 0.00 C ATOM 16 C ASP A 46 -5.100 -18.773 -12.202 1.00 0.00 C ATOM 17 O ASP A 46 -5.145 -19.564 -13.125 1.00 0.00 O ATOM 18 CB ASP A 46 -6.538 -18.178 -10.226 1.00 0.00 C ATOM 19 CG ASP A 46 -7.827 -18.232 -11.049 1.00 0.00 C ATOM 20 OD1 ASP A 46 -7.798 -17.795 -12.187 1.00 0.00 O ATOM 21 OD2 ASP A 46 -8.821 -18.709 -10.527 1.00 0.00 O ATOM 0 H ASP A 46 -3.608 -18.505 -10.150 1.00 0.00 H new ATOM 0 HA ASP A 46 -5.950 -20.184 -10.864 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -6.751 -18.408 -9.182 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -6.119 -17.172 -10.252 1.00 0.00 H new ATOM 26 N GLY A 47 -4.683 -17.544 -12.372 1.00 0.00 N ATOM 27 CA GLY A 47 -4.246 -17.075 -13.720 1.00 0.00 C ATOM 28 C GLY A 47 -2.966 -16.249 -13.585 1.00 0.00 C ATOM 29 O GLY A 47 -2.225 -16.389 -12.630 1.00 0.00 O ATOM 0 H GLY A 47 -4.627 -16.844 -11.632 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -4.073 -17.929 -14.375 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -5.031 -16.475 -14.180 1.00 0.00 H new ATOM 33 N ASP A 48 -2.702 -15.388 -14.536 1.00 0.00 N ATOM 34 CA ASP A 48 -1.471 -14.547 -14.472 1.00 0.00 C ATOM 35 C ASP A 48 -1.758 -13.144 -15.014 1.00 0.00 C ATOM 36 O ASP A 48 -2.082 -12.972 -16.173 1.00 0.00 O ATOM 37 CB ASP A 48 -0.454 -15.265 -15.360 1.00 0.00 C ATOM 38 CG ASP A 48 0.942 -15.139 -14.745 1.00 0.00 C ATOM 39 OD1 ASP A 48 1.489 -14.048 -14.786 1.00 0.00 O ATOM 40 OD2 ASP A 48 1.440 -16.133 -14.243 1.00 0.00 O ATOM 0 H ASP A 48 -3.289 -15.232 -15.356 1.00 0.00 H new ATOM 0 HA ASP A 48 -1.108 -14.425 -13.451 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -0.724 -16.316 -15.463 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -0.462 -14.834 -16.361 1.00 0.00 H new ATOM 45 N GLN A 49 -1.643 -12.143 -14.178 1.00 0.00 N ATOM 46 CA GLN A 49 -1.908 -10.745 -14.634 1.00 0.00 C ATOM 47 C GLN A 49 -0.588 -10.021 -14.912 1.00 0.00 C ATOM 48 O GLN A 49 -0.443 -9.341 -15.912 1.00 0.00 O ATOM 49 CB GLN A 49 -2.647 -10.083 -13.469 1.00 0.00 C ATOM 50 CG GLN A 49 -3.998 -10.772 -13.263 1.00 0.00 C ATOM 51 CD GLN A 49 -3.819 -11.983 -12.345 1.00 0.00 C ATOM 52 OE1 GLN A 49 -3.252 -11.872 -11.277 1.00 0.00 O ATOM 53 NE2 GLN A 49 -4.283 -13.143 -12.720 1.00 0.00 N ATOM 0 H GLN A 49 -1.377 -12.234 -13.198 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.488 -10.714 -15.556 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.050 -10.151 -12.560 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.795 -9.023 -13.674 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.712 -10.073 -12.826 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.407 -11.087 -14.223 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.759 -13.236 -13.617 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.170 -13.957 -12.116 1.00 0.00 H new ATOM 62 N CYS A 50 0.373 -10.165 -14.036 1.00 0.00 N ATOM 63 CA CYS A 50 1.689 -9.490 -14.239 1.00 0.00 C ATOM 64 C CYS A 50 2.646 -10.416 -14.995 1.00 0.00 C ATOM 65 O CYS A 50 3.780 -10.608 -14.597 1.00 0.00 O ATOM 66 CB CYS A 50 2.210 -9.212 -12.830 1.00 0.00 C ATOM 67 SG CYS A 50 3.696 -8.185 -12.929 1.00 0.00 S ATOM 0 H CYS A 50 0.302 -10.724 -13.185 1.00 0.00 H new ATOM 0 HA CYS A 50 1.601 -8.577 -14.828 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.445 -8.707 -12.241 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.436 -10.150 -12.323 1.00 0.00 H new ATOM 72 N ALA A 51 2.193 -10.993 -16.079 1.00 0.00 N ATOM 73 CA ALA A 51 3.068 -11.913 -16.867 1.00 0.00 C ATOM 74 C ALA A 51 3.842 -11.134 -17.934 1.00 0.00 C ATOM 75 O ALA A 51 5.055 -11.201 -18.003 1.00 0.00 O ATOM 76 CB ALA A 51 2.107 -12.906 -17.521 1.00 0.00 C ATOM 0 H ALA A 51 1.253 -10.866 -16.453 1.00 0.00 H new ATOM 0 HA ALA A 51 3.810 -12.410 -16.242 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.673 -13.619 -18.120 1.00 0.00 H new ATOM 0 HB2 ALA A 51 1.554 -13.440 -16.748 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.408 -12.368 -18.161 1.00 0.00 H new ATOM 82 N SER A 52 3.148 -10.401 -18.768 1.00 0.00 N ATOM 83 CA SER A 52 3.838 -9.618 -19.838 1.00 0.00 C ATOM 84 C SER A 52 4.076 -8.174 -19.383 1.00 0.00 C ATOM 85 O SER A 52 4.192 -7.274 -20.192 1.00 0.00 O ATOM 86 CB SER A 52 2.881 -9.651 -21.030 1.00 0.00 C ATOM 87 OG SER A 52 1.613 -9.151 -20.627 1.00 0.00 O ATOM 0 H SER A 52 2.132 -10.311 -18.754 1.00 0.00 H new ATOM 0 HA SER A 52 4.815 -10.034 -20.082 1.00 0.00 H new ATOM 0 HB2 SER A 52 3.279 -9.050 -21.848 1.00 0.00 H new ATOM 0 HB3 SER A 52 2.781 -10.670 -21.403 1.00 0.00 H new ATOM 0 HG SER A 52 0.997 -9.169 -21.389 1.00 0.00 H new ATOM 93 N SER A 53 4.154 -7.946 -18.093 1.00 0.00 N ATOM 94 CA SER A 53 4.389 -6.558 -17.570 1.00 0.00 C ATOM 95 C SER A 53 3.390 -5.560 -18.187 1.00 0.00 C ATOM 96 O SER A 53 3.724 -4.859 -19.121 1.00 0.00 O ATOM 97 CB SER A 53 5.820 -6.209 -17.983 1.00 0.00 C ATOM 98 OG SER A 53 6.713 -7.175 -17.441 1.00 0.00 O ATOM 0 H SER A 53 4.065 -8.665 -17.375 1.00 0.00 H new ATOM 0 HA SER A 53 4.250 -6.507 -16.490 1.00 0.00 H new ATOM 0 HB2 SER A 53 5.903 -6.189 -19.070 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.082 -5.213 -17.625 1.00 0.00 H new ATOM 0 HG SER A 53 7.631 -6.956 -17.705 1.00 0.00 H new ATOM 104 N PRO A 54 2.190 -5.524 -17.648 1.00 0.00 N ATOM 105 CA PRO A 54 1.158 -4.594 -18.174 1.00 0.00 C ATOM 106 C PRO A 54 1.480 -3.147 -17.781 1.00 0.00 C ATOM 107 O PRO A 54 1.038 -2.212 -18.422 1.00 0.00 O ATOM 108 CB PRO A 54 -0.129 -5.063 -17.501 1.00 0.00 C ATOM 109 CG PRO A 54 0.314 -5.751 -16.249 1.00 0.00 C ATOM 110 CD PRO A 54 1.680 -6.326 -16.521 1.00 0.00 C ATOM 0 HA PRO A 54 1.094 -4.605 -19.262 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.786 -4.222 -17.278 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.687 -5.741 -18.147 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.350 -5.049 -15.416 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.388 -6.538 -15.973 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.328 -6.244 -15.648 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.623 -7.384 -16.778 1.00 0.00 H new ATOM 118 N CYS A 55 2.245 -2.956 -16.734 1.00 0.00 N ATOM 119 CA CYS A 55 2.594 -1.566 -16.297 1.00 0.00 C ATOM 120 C CYS A 55 3.370 -0.850 -17.408 1.00 0.00 C ATOM 121 O CYS A 55 4.025 -1.476 -18.220 1.00 0.00 O ATOM 122 CB CYS A 55 3.479 -1.727 -15.053 1.00 0.00 C ATOM 123 SG CYS A 55 2.618 -2.685 -13.773 1.00 0.00 S ATOM 0 H CYS A 55 2.643 -3.701 -16.163 1.00 0.00 H new ATOM 0 HA CYS A 55 1.704 -0.974 -16.081 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.409 -2.227 -15.324 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.747 -0.746 -14.661 1.00 0.00 H new ATOM 128 N GLN A 56 3.301 0.458 -17.448 1.00 0.00 N ATOM 129 CA GLN A 56 4.033 1.221 -18.506 1.00 0.00 C ATOM 130 C GLN A 56 5.068 2.155 -17.869 1.00 0.00 C ATOM 131 O GLN A 56 5.210 2.211 -16.663 1.00 0.00 O ATOM 132 CB GLN A 56 2.959 2.036 -19.230 1.00 0.00 C ATOM 133 CG GLN A 56 1.928 1.092 -19.857 1.00 0.00 C ATOM 134 CD GLN A 56 2.281 0.845 -21.324 1.00 0.00 C ATOM 135 OE1 GLN A 56 3.132 0.032 -21.628 1.00 0.00 O ATOM 136 NE2 GLN A 56 1.660 1.518 -22.254 1.00 0.00 N ATOM 0 H GLN A 56 2.769 1.031 -16.793 1.00 0.00 H new ATOM 0 HA GLN A 56 4.572 0.561 -19.185 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.468 2.712 -18.530 1.00 0.00 H new ATOM 0 HB3 GLN A 56 3.417 2.654 -20.002 1.00 0.00 H new ATOM 0 HG2 GLN A 56 1.908 0.147 -19.314 1.00 0.00 H new ATOM 0 HG3 GLN A 56 0.931 1.525 -19.781 1.00 0.00 H new ATOM 0 HE21 GLN A 56 0.946 2.200 -21.999 1.00 0.00 H new ATOM 0 HE22 GLN A 56 1.889 1.362 -23.236 1.00 0.00 H new ATOM 145 N ASN A 57 5.790 2.892 -18.679 1.00 0.00 N ATOM 146 CA ASN A 57 6.827 3.838 -18.146 1.00 0.00 C ATOM 147 C ASN A 57 7.784 3.120 -17.186 1.00 0.00 C ATOM 148 O ASN A 57 8.294 3.708 -16.251 1.00 0.00 O ATOM 149 CB ASN A 57 6.043 4.927 -17.410 1.00 0.00 C ATOM 150 CG ASN A 57 5.460 5.910 -18.427 1.00 0.00 C ATOM 151 OD1 ASN A 57 6.146 6.798 -18.893 1.00 0.00 O ATOM 152 ND2 ASN A 57 4.213 5.788 -18.794 1.00 0.00 N ATOM 0 H ASN A 57 5.706 2.880 -19.695 1.00 0.00 H new ATOM 0 HA ASN A 57 7.443 4.249 -18.946 1.00 0.00 H new ATOM 0 HB2 ASN A 57 5.243 4.479 -16.821 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.696 5.452 -16.713 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.815 6.438 -19.472 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.637 5.043 -18.403 1.00 0.00 H new ATOM 159 N GLY A 58 8.029 1.855 -17.417 1.00 0.00 N ATOM 160 CA GLY A 58 8.954 1.091 -16.528 1.00 0.00 C ATOM 161 C GLY A 58 8.397 1.057 -15.102 1.00 0.00 C ATOM 162 O GLY A 58 9.138 0.952 -14.143 1.00 0.00 O ATOM 0 H GLY A 58 7.627 1.318 -18.185 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.077 0.075 -16.904 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.941 1.554 -16.531 1.00 0.00 H new ATOM 166 N GLY A 59 7.098 1.143 -14.957 1.00 0.00 N ATOM 167 CA GLY A 59 6.489 1.112 -13.593 1.00 0.00 C ATOM 168 C GLY A 59 6.769 -0.244 -12.945 1.00 0.00 C ATOM 169 O GLY A 59 7.124 -1.196 -13.615 1.00 0.00 O ATOM 0 H GLY A 59 6.433 1.233 -15.725 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.902 1.913 -12.980 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.414 1.282 -13.658 1.00 0.00 H new ATOM 173 N SER A 60 6.612 -0.341 -11.649 1.00 0.00 N ATOM 174 CA SER A 60 6.868 -1.639 -10.955 1.00 0.00 C ATOM 175 C SER A 60 5.581 -2.469 -10.914 1.00 0.00 C ATOM 176 O SER A 60 4.592 -2.068 -10.330 1.00 0.00 O ATOM 177 CB SER A 60 7.321 -1.260 -9.542 1.00 0.00 C ATOM 178 OG SER A 60 8.561 -1.895 -9.263 1.00 0.00 O ATOM 0 H SER A 60 6.317 0.423 -11.041 1.00 0.00 H new ATOM 0 HA SER A 60 7.620 -2.242 -11.464 1.00 0.00 H new ATOM 0 HB2 SER A 60 7.426 -0.178 -9.459 1.00 0.00 H new ATOM 0 HB3 SER A 60 6.571 -1.565 -8.813 1.00 0.00 H new ATOM 0 HG SER A 60 8.856 -1.654 -8.360 1.00 0.00 H new ATOM 184 N CYS A 61 5.590 -3.620 -11.536 1.00 0.00 N ATOM 185 CA CYS A 61 4.372 -4.483 -11.548 1.00 0.00 C ATOM 186 C CYS A 61 4.379 -5.438 -10.351 1.00 0.00 C ATOM 187 O CYS A 61 5.379 -6.061 -10.048 1.00 0.00 O ATOM 188 CB CYS A 61 4.459 -5.263 -12.863 1.00 0.00 C ATOM 189 SG CYS A 61 2.987 -6.298 -13.061 1.00 0.00 S ATOM 0 H CYS A 61 6.392 -4.000 -12.038 1.00 0.00 H new ATOM 0 HA CYS A 61 3.453 -3.902 -11.476 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.544 -4.572 -13.701 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.355 -5.884 -12.870 1.00 0.00 H new ATOM 194 N LYS A 62 3.263 -5.557 -9.677 1.00 0.00 N ATOM 195 CA LYS A 62 3.185 -6.473 -8.500 1.00 0.00 C ATOM 196 C LYS A 62 1.912 -7.320 -8.580 1.00 0.00 C ATOM 197 O LYS A 62 0.904 -6.890 -9.112 1.00 0.00 O ATOM 198 CB LYS A 62 3.141 -5.550 -7.282 1.00 0.00 C ATOM 199 CG LYS A 62 4.550 -5.389 -6.710 1.00 0.00 C ATOM 200 CD LYS A 62 4.471 -5.240 -5.188 1.00 0.00 C ATOM 201 CE LYS A 62 5.693 -5.902 -4.545 1.00 0.00 C ATOM 202 NZ LYS A 62 5.535 -5.660 -3.084 1.00 0.00 N ATOM 0 H LYS A 62 2.400 -5.057 -9.892 1.00 0.00 H new ATOM 0 HA LYS A 62 4.026 -7.164 -8.455 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.739 -4.577 -7.565 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.475 -5.962 -6.524 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.160 -6.254 -6.970 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.033 -4.515 -7.147 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.431 -4.185 -4.917 1.00 0.00 H new ATOM 0 HD3 LYS A 62 3.556 -5.700 -4.814 1.00 0.00 H new ATOM 0 HE2 LYS A 62 5.727 -6.969 -4.767 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.620 -5.468 -4.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.335 -6.084 -2.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.512 -4.636 -2.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.647 -6.090 -2.755 1.00 0.00 H new ATOM 216 N ASP A 63 1.953 -8.519 -8.057 1.00 0.00 N ATOM 217 CA ASP A 63 0.747 -9.400 -8.101 1.00 0.00 C ATOM 218 C ASP A 63 -0.059 -9.262 -6.804 1.00 0.00 C ATOM 219 O ASP A 63 0.482 -9.337 -5.717 1.00 0.00 O ATOM 220 CB ASP A 63 1.294 -10.825 -8.259 1.00 0.00 C ATOM 221 CG ASP A 63 2.193 -11.180 -7.068 1.00 0.00 C ATOM 222 OD1 ASP A 63 1.664 -11.649 -6.072 1.00 0.00 O ATOM 223 OD2 ASP A 63 3.391 -10.978 -7.174 1.00 0.00 O ATOM 0 H ASP A 63 2.770 -8.926 -7.601 1.00 0.00 H new ATOM 0 HA ASP A 63 0.073 -9.137 -8.917 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.469 -11.534 -8.326 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.859 -10.905 -9.188 1.00 0.00 H new ATOM 228 N GLN A 64 -1.348 -9.061 -6.914 1.00 0.00 N ATOM 229 CA GLN A 64 -2.197 -8.917 -5.694 1.00 0.00 C ATOM 230 C GLN A 64 -3.422 -9.828 -5.796 1.00 0.00 C ATOM 231 O GLN A 64 -4.502 -9.478 -5.364 1.00 0.00 O ATOM 232 CB GLN A 64 -2.621 -7.447 -5.681 1.00 0.00 C ATOM 233 CG GLN A 64 -1.426 -6.574 -5.291 1.00 0.00 C ATOM 234 CD GLN A 64 -1.058 -6.834 -3.830 1.00 0.00 C ATOM 235 OE1 GLN A 64 -0.061 -7.468 -3.546 1.00 0.00 O ATOM 236 NE2 GLN A 64 -1.825 -6.368 -2.883 1.00 0.00 N ATOM 0 H GLN A 64 -1.850 -8.990 -7.799 1.00 0.00 H new ATOM 0 HA GLN A 64 -1.667 -9.197 -4.783 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -2.992 -7.156 -6.664 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.438 -7.300 -4.975 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -0.575 -6.795 -5.936 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -1.670 -5.521 -5.434 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -2.662 -5.836 -3.120 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -1.588 -6.536 -1.905 1.00 0.00 H new ATOM 245 N LEU A 65 -3.256 -10.999 -6.368 1.00 0.00 N ATOM 246 CA LEU A 65 -4.401 -11.959 -6.519 1.00 0.00 C ATOM 247 C LEU A 65 -5.501 -11.336 -7.386 1.00 0.00 C ATOM 248 O LEU A 65 -5.665 -10.135 -7.424 1.00 0.00 O ATOM 249 CB LEU A 65 -4.920 -12.239 -5.094 1.00 0.00 C ATOM 250 CG LEU A 65 -5.048 -13.751 -4.857 1.00 0.00 C ATOM 251 CD1 LEU A 65 -6.032 -14.356 -5.863 1.00 0.00 C ATOM 252 CD2 LEU A 65 -3.679 -14.420 -5.018 1.00 0.00 C ATOM 0 H LEU A 65 -2.368 -11.334 -6.741 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.090 -12.882 -7.009 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -4.239 -11.806 -4.361 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -5.888 -11.759 -4.952 1.00 0.00 H new ATOM 0 HG LEU A 65 -5.417 -13.920 -3.845 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -6.117 -15.429 -5.688 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -7.010 -13.890 -5.741 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -5.670 -14.181 -6.876 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -3.776 -15.492 -4.849 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -3.304 -14.244 -6.026 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -2.981 -14.000 -4.293 1.00 0.00 H new ATOM 264 N GLN A 66 -6.255 -12.152 -8.086 1.00 0.00 N ATOM 265 CA GLN A 66 -7.355 -11.635 -8.970 1.00 0.00 C ATOM 266 C GLN A 66 -6.785 -10.706 -10.054 1.00 0.00 C ATOM 267 O GLN A 66 -6.584 -11.114 -11.182 1.00 0.00 O ATOM 268 CB GLN A 66 -8.329 -10.876 -8.049 1.00 0.00 C ATOM 269 CG GLN A 66 -9.657 -11.634 -7.958 1.00 0.00 C ATOM 270 CD GLN A 66 -9.444 -12.949 -7.207 1.00 0.00 C ATOM 271 OE1 GLN A 66 -8.576 -13.726 -7.551 1.00 0.00 O ATOM 272 NE2 GLN A 66 -10.206 -13.234 -6.186 1.00 0.00 N ATOM 0 H GLN A 66 -6.155 -13.167 -8.083 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.863 -12.448 -9.489 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -7.894 -10.767 -7.056 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.499 -9.871 -8.435 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -10.401 -11.025 -7.443 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -10.044 -11.832 -8.958 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -10.935 -12.582 -5.896 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -10.072 -14.108 -5.678 1.00 0.00 H new ATOM 281 N SER A 67 -6.520 -9.466 -9.722 1.00 0.00 N ATOM 282 CA SER A 67 -5.964 -8.515 -10.729 1.00 0.00 C ATOM 283 C SER A 67 -4.504 -8.190 -10.394 1.00 0.00 C ATOM 284 O SER A 67 -3.830 -8.952 -9.726 1.00 0.00 O ATOM 285 CB SER A 67 -6.835 -7.265 -10.616 1.00 0.00 C ATOM 286 OG SER A 67 -6.454 -6.333 -11.618 1.00 0.00 O ATOM 0 H SER A 67 -6.666 -9.072 -8.793 1.00 0.00 H new ATOM 0 HA SER A 67 -5.974 -8.925 -11.739 1.00 0.00 H new ATOM 0 HB2 SER A 67 -7.886 -7.529 -10.730 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.724 -6.819 -9.628 1.00 0.00 H new ATOM 0 HG SER A 67 -6.127 -6.815 -12.406 1.00 0.00 H new ATOM 292 N TYR A 68 -4.014 -7.066 -10.852 1.00 0.00 N ATOM 293 CA TYR A 68 -2.597 -6.686 -10.563 1.00 0.00 C ATOM 294 C TYR A 68 -2.520 -5.231 -10.092 1.00 0.00 C ATOM 295 O TYR A 68 -3.509 -4.523 -10.069 1.00 0.00 O ATOM 296 CB TYR A 68 -1.847 -6.865 -11.890 1.00 0.00 C ATOM 297 CG TYR A 68 -2.476 -6.004 -12.965 1.00 0.00 C ATOM 298 CD1 TYR A 68 -3.585 -6.474 -13.679 1.00 0.00 C ATOM 299 CD2 TYR A 68 -1.948 -4.738 -13.246 1.00 0.00 C ATOM 300 CE1 TYR A 68 -4.166 -5.677 -14.673 1.00 0.00 C ATOM 301 CE2 TYR A 68 -2.529 -3.941 -14.240 1.00 0.00 C ATOM 302 CZ TYR A 68 -3.638 -4.411 -14.954 1.00 0.00 C ATOM 303 OH TYR A 68 -4.210 -3.626 -15.934 1.00 0.00 O ATOM 0 H TYR A 68 -4.535 -6.393 -11.415 1.00 0.00 H new ATOM 0 HA TYR A 68 -2.165 -7.298 -9.771 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.799 -6.594 -11.763 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.871 -7.912 -12.192 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -3.992 -7.451 -13.463 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -1.092 -4.376 -12.696 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -5.022 -6.039 -15.223 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -2.122 -2.964 -14.456 1.00 0.00 H new ATOM 0 HH TYR A 68 -3.853 -2.715 -15.873 1.00 0.00 H new ATOM 313 N ILE A 69 -1.348 -4.784 -9.723 1.00 0.00 N ATOM 314 CA ILE A 69 -1.188 -3.374 -9.258 1.00 0.00 C ATOM 315 C ILE A 69 0.112 -2.785 -9.816 1.00 0.00 C ATOM 316 O ILE A 69 1.192 -3.278 -9.544 1.00 0.00 O ATOM 317 CB ILE A 69 -1.152 -3.457 -7.726 1.00 0.00 C ATOM 318 CG1 ILE A 69 -0.999 -2.049 -7.141 1.00 0.00 C ATOM 319 CG2 ILE A 69 0.025 -4.326 -7.272 1.00 0.00 C ATOM 320 CD1 ILE A 69 -1.137 -2.111 -5.619 1.00 0.00 C ATOM 0 H ILE A 69 -0.491 -5.337 -9.724 1.00 0.00 H new ATOM 0 HA ILE A 69 -1.995 -2.726 -9.599 1.00 0.00 H new ATOM 0 HB ILE A 69 -2.082 -3.904 -7.374 1.00 0.00 H new ATOM 0 HG12 ILE A 69 -0.028 -1.635 -7.412 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -1.756 -1.386 -7.559 1.00 0.00 H new ATOM 0 HG21 ILE A 69 0.040 -4.378 -6.183 1.00 0.00 H new ATOM 0 HG22 ILE A 69 -0.085 -5.330 -7.681 1.00 0.00 H new ATOM 0 HG23 ILE A 69 0.958 -3.889 -7.628 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -1.028 -1.110 -5.203 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -2.118 -2.508 -5.358 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -0.363 -2.760 -5.210 1.00 0.00 H new ATOM 332 N CYS A 70 0.012 -1.740 -10.597 1.00 0.00 N ATOM 333 CA CYS A 70 1.237 -1.117 -11.181 1.00 0.00 C ATOM 334 C CYS A 70 1.718 0.038 -10.299 1.00 0.00 C ATOM 335 O CYS A 70 0.937 0.864 -9.865 1.00 0.00 O ATOM 336 CB CYS A 70 0.806 -0.587 -12.549 1.00 0.00 C ATOM 337 SG CYS A 70 0.737 -1.947 -13.742 1.00 0.00 S ATOM 0 H CYS A 70 -0.867 -1.291 -10.856 1.00 0.00 H new ATOM 0 HA CYS A 70 2.058 -1.830 -11.257 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -0.171 -0.109 -12.472 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.507 0.174 -12.892 1.00 0.00 H new ATOM 342 N PHE A 71 2.998 0.104 -10.042 1.00 0.00 N ATOM 343 CA PHE A 71 3.544 1.209 -9.201 1.00 0.00 C ATOM 344 C PHE A 71 4.148 2.287 -10.103 1.00 0.00 C ATOM 345 O PHE A 71 5.328 2.274 -10.398 1.00 0.00 O ATOM 346 CB PHE A 71 4.624 0.560 -8.337 1.00 0.00 C ATOM 347 CG PHE A 71 3.978 -0.148 -7.170 1.00 0.00 C ATOM 348 CD1 PHE A 71 3.519 0.589 -6.072 1.00 0.00 C ATOM 349 CD2 PHE A 71 3.838 -1.540 -7.186 1.00 0.00 C ATOM 350 CE1 PHE A 71 2.919 -0.066 -4.990 1.00 0.00 C ATOM 351 CE2 PHE A 71 3.238 -2.196 -6.104 1.00 0.00 C ATOM 352 CZ PHE A 71 2.779 -1.459 -5.006 1.00 0.00 C ATOM 0 H PHE A 71 3.691 -0.563 -10.380 1.00 0.00 H new ATOM 0 HA PHE A 71 2.779 1.688 -8.590 1.00 0.00 H new ATOM 0 HB2 PHE A 71 5.203 -0.148 -8.930 1.00 0.00 H new ATOM 0 HB3 PHE A 71 5.320 1.317 -7.976 1.00 0.00 H new ATOM 0 HD1 PHE A 71 3.628 1.663 -6.060 1.00 0.00 H new ATOM 0 HD2 PHE A 71 4.193 -2.109 -8.033 1.00 0.00 H new ATOM 0 HE1 PHE A 71 2.564 0.503 -4.143 1.00 0.00 H new ATOM 0 HE2 PHE A 71 3.129 -3.270 -6.117 1.00 0.00 H new ATOM 0 HZ PHE A 71 2.317 -1.965 -4.171 1.00 0.00 H new ATOM 362 N CYS A 72 3.337 3.211 -10.552 1.00 0.00 N ATOM 363 CA CYS A 72 3.847 4.291 -11.454 1.00 0.00 C ATOM 364 C CYS A 72 4.818 5.202 -10.699 1.00 0.00 C ATOM 365 O CYS A 72 5.195 4.931 -9.574 1.00 0.00 O ATOM 366 CB CYS A 72 2.610 5.093 -11.887 1.00 0.00 C ATOM 367 SG CYS A 72 1.375 4.008 -12.657 1.00 0.00 S ATOM 0 H CYS A 72 2.342 3.265 -10.333 1.00 0.00 H new ATOM 0 HA CYS A 72 4.383 3.876 -12.308 1.00 0.00 H new ATOM 0 HB2 CYS A 72 2.173 5.592 -11.022 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.904 5.873 -12.590 1.00 0.00 H new ATOM 372 N LEU A 73 5.214 6.283 -11.316 1.00 0.00 N ATOM 373 CA LEU A 73 6.157 7.234 -10.654 1.00 0.00 C ATOM 374 C LEU A 73 5.368 8.189 -9.739 1.00 0.00 C ATOM 375 O LEU A 73 4.153 8.200 -9.770 1.00 0.00 O ATOM 376 CB LEU A 73 6.818 8.001 -11.808 1.00 0.00 C ATOM 377 CG LEU A 73 8.290 7.594 -11.936 1.00 0.00 C ATOM 378 CD1 LEU A 73 8.386 6.111 -12.299 1.00 0.00 C ATOM 379 CD2 LEU A 73 8.950 8.429 -13.036 1.00 0.00 C ATOM 0 H LEU A 73 4.923 6.551 -12.256 1.00 0.00 H new ATOM 0 HA LEU A 73 6.897 6.732 -10.030 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.293 7.794 -12.740 1.00 0.00 H new ATOM 0 HB3 LEU A 73 6.743 9.074 -11.632 1.00 0.00 H new ATOM 0 HG LEU A 73 8.798 7.766 -10.987 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.434 5.826 -12.389 1.00 0.00 H new ATOM 0 HD12 LEU A 73 7.913 5.514 -11.519 1.00 0.00 H new ATOM 0 HD13 LEU A 73 7.879 5.935 -13.248 1.00 0.00 H new ATOM 0 HD21 LEU A 73 9.998 8.143 -13.131 1.00 0.00 H new ATOM 0 HD22 LEU A 73 8.439 8.253 -13.982 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.884 9.486 -12.779 1.00 0.00 H new ATOM 391 N PRO A 74 6.077 8.962 -8.943 1.00 0.00 N ATOM 392 CA PRO A 74 5.400 9.905 -8.011 1.00 0.00 C ATOM 393 C PRO A 74 4.670 11.012 -8.779 1.00 0.00 C ATOM 394 O PRO A 74 3.755 11.627 -8.264 1.00 0.00 O ATOM 395 CB PRO A 74 6.547 10.471 -7.175 1.00 0.00 C ATOM 396 CG PRO A 74 7.759 10.304 -8.029 1.00 0.00 C ATOM 397 CD PRO A 74 7.543 9.050 -8.833 1.00 0.00 C ATOM 0 HA PRO A 74 4.635 9.423 -7.402 1.00 0.00 H new ATOM 0 HB2 PRO A 74 6.378 11.519 -6.929 1.00 0.00 H new ATOM 0 HB3 PRO A 74 6.651 9.935 -6.232 1.00 0.00 H new ATOM 0 HG2 PRO A 74 7.895 11.166 -8.683 1.00 0.00 H new ATOM 0 HG3 PRO A 74 8.657 10.223 -7.417 1.00 0.00 H new ATOM 0 HD2 PRO A 74 8.016 9.115 -9.813 1.00 0.00 H new ATOM 0 HD3 PRO A 74 7.962 8.176 -8.334 1.00 0.00 H new ATOM 405 N ALA A 75 5.062 11.269 -10.002 1.00 0.00 N ATOM 406 CA ALA A 75 4.383 12.334 -10.798 1.00 0.00 C ATOM 407 C ALA A 75 3.630 11.722 -11.985 1.00 0.00 C ATOM 408 O ALA A 75 3.344 12.395 -12.958 1.00 0.00 O ATOM 409 CB ALA A 75 5.513 13.239 -11.291 1.00 0.00 C ATOM 0 H ALA A 75 5.822 10.787 -10.482 1.00 0.00 H new ATOM 0 HA ALA A 75 3.647 12.880 -10.208 1.00 0.00 H new ATOM 0 HB1 ALA A 75 5.095 14.051 -11.887 1.00 0.00 H new ATOM 0 HB2 ALA A 75 6.046 13.654 -10.436 1.00 0.00 H new ATOM 0 HB3 ALA A 75 6.204 12.658 -11.902 1.00 0.00 H new ATOM 415 N PHE A 76 3.312 10.449 -11.917 1.00 0.00 N ATOM 416 CA PHE A 76 2.582 9.797 -13.046 1.00 0.00 C ATOM 417 C PHE A 76 1.180 9.373 -12.598 1.00 0.00 C ATOM 418 O PHE A 76 0.854 9.419 -11.427 1.00 0.00 O ATOM 419 CB PHE A 76 3.420 8.569 -13.405 1.00 0.00 C ATOM 420 CG PHE A 76 4.590 8.977 -14.271 1.00 0.00 C ATOM 421 CD1 PHE A 76 5.557 9.866 -13.782 1.00 0.00 C ATOM 422 CD2 PHE A 76 4.714 8.457 -15.565 1.00 0.00 C ATOM 423 CE1 PHE A 76 6.643 10.231 -14.584 1.00 0.00 C ATOM 424 CE2 PHE A 76 5.799 8.824 -16.368 1.00 0.00 C ATOM 425 CZ PHE A 76 6.765 9.710 -15.876 1.00 0.00 C ATOM 0 H PHE A 76 3.527 9.837 -11.129 1.00 0.00 H new ATOM 0 HA PHE A 76 2.456 10.469 -13.895 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.780 8.086 -12.497 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.804 7.839 -13.931 1.00 0.00 H new ATOM 0 HD1 PHE A 76 5.463 10.270 -12.785 1.00 0.00 H new ATOM 0 HD2 PHE A 76 3.971 7.771 -15.944 1.00 0.00 H new ATOM 0 HE1 PHE A 76 7.388 10.915 -14.205 1.00 0.00 H new ATOM 0 HE2 PHE A 76 5.891 8.424 -17.367 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.605 9.991 -16.494 1.00 0.00 H new ATOM 435 N GLU A 77 0.352 8.960 -13.525 1.00 0.00 N ATOM 436 CA GLU A 77 -1.032 8.529 -13.163 1.00 0.00 C ATOM 437 C GLU A 77 -1.528 7.461 -14.144 1.00 0.00 C ATOM 438 O GLU A 77 -0.891 7.181 -15.143 1.00 0.00 O ATOM 439 CB GLU A 77 -1.883 9.796 -13.274 1.00 0.00 C ATOM 440 CG GLU A 77 -2.909 9.824 -12.139 1.00 0.00 C ATOM 441 CD GLU A 77 -4.187 10.512 -12.623 1.00 0.00 C ATOM 442 OE1 GLU A 77 -4.541 10.319 -13.774 1.00 0.00 O ATOM 443 OE2 GLU A 77 -4.789 11.221 -11.834 1.00 0.00 O ATOM 0 H GLU A 77 0.576 8.903 -14.518 1.00 0.00 H new ATOM 0 HA GLU A 77 -1.081 8.091 -12.166 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.247 10.680 -13.225 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.391 9.822 -14.238 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -3.132 8.809 -11.811 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.501 10.355 -11.279 1.00 0.00 H new ATOM 450 N GLY A 78 -2.660 6.867 -13.862 1.00 0.00 N ATOM 451 CA GLY A 78 -3.208 5.817 -14.771 1.00 0.00 C ATOM 452 C GLY A 78 -3.047 4.441 -14.122 1.00 0.00 C ATOM 453 O GLY A 78 -2.094 4.191 -13.408 1.00 0.00 O ATOM 0 H GLY A 78 -3.229 7.065 -13.039 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.261 6.013 -14.976 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -2.687 5.842 -15.728 1.00 0.00 H new ATOM 457 N ARG A 79 -3.971 3.546 -14.370 1.00 0.00 N ATOM 458 CA ARG A 79 -3.876 2.177 -13.771 1.00 0.00 C ATOM 459 C ARG A 79 -2.603 1.479 -14.256 1.00 0.00 C ATOM 460 O ARG A 79 -1.920 0.819 -13.496 1.00 0.00 O ATOM 461 CB ARG A 79 -5.118 1.432 -14.265 1.00 0.00 C ATOM 462 CG ARG A 79 -5.160 0.038 -13.636 1.00 0.00 C ATOM 463 CD ARG A 79 -6.613 -0.434 -13.535 1.00 0.00 C ATOM 464 NE ARG A 79 -6.532 -1.816 -12.972 1.00 0.00 N ATOM 465 CZ ARG A 79 -6.488 -2.023 -11.672 1.00 0.00 C ATOM 466 NH1 ARG A 79 -6.296 -1.037 -10.827 1.00 0.00 N ATOM 467 NH2 ARG A 79 -6.627 -3.239 -11.215 1.00 0.00 N ATOM 0 H ARG A 79 -4.787 3.703 -14.961 1.00 0.00 H new ATOM 0 HA ARG A 79 -3.831 2.207 -12.682 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.018 1.989 -14.002 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.099 1.352 -15.352 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -4.580 -0.662 -14.238 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -4.704 0.060 -12.646 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -7.197 0.222 -12.889 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -7.097 -0.433 -14.512 1.00 0.00 H new ATOM 0 HE ARG A 79 -6.510 -2.614 -13.607 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -6.177 -0.085 -11.173 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -6.266 -1.223 -9.825 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -6.768 -4.014 -11.863 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -6.595 -3.413 -10.210 1.00 0.00 H new ATOM 481 N ASN A 80 -2.282 1.624 -15.516 1.00 0.00 N ATOM 482 CA ASN A 80 -1.053 0.977 -16.063 1.00 0.00 C ATOM 483 C ASN A 80 0.014 2.039 -16.342 1.00 0.00 C ATOM 484 O ASN A 80 0.827 1.897 -17.232 1.00 0.00 O ATOM 485 CB ASN A 80 -1.500 0.310 -17.364 1.00 0.00 C ATOM 486 CG ASN A 80 -2.369 -0.908 -17.041 1.00 0.00 C ATOM 487 OD1 ASN A 80 -3.074 -0.919 -16.052 1.00 0.00 O ATOM 488 ND2 ASN A 80 -2.349 -1.939 -17.840 1.00 0.00 N ATOM 0 H ASN A 80 -2.821 2.165 -16.192 1.00 0.00 H new ATOM 0 HA ASN A 80 -0.617 0.258 -15.369 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -2.060 1.018 -17.974 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.630 0.005 -17.946 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -2.926 -2.755 -17.634 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -1.757 -1.929 -18.670 1.00 0.00 H new ATOM 495 N CYS A 81 0.009 3.107 -15.580 1.00 0.00 N ATOM 496 CA CYS A 81 1.015 4.203 -15.780 1.00 0.00 C ATOM 497 C CYS A 81 0.947 4.731 -17.216 1.00 0.00 C ATOM 498 O CYS A 81 1.958 4.899 -17.872 1.00 0.00 O ATOM 499 CB CYS A 81 2.397 3.585 -15.504 1.00 0.00 C ATOM 500 SG CYS A 81 2.439 2.789 -13.870 1.00 0.00 S ATOM 0 H CYS A 81 -0.654 3.269 -14.822 1.00 0.00 H new ATOM 0 HA CYS A 81 0.819 5.043 -15.113 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.633 2.852 -16.276 1.00 0.00 H new ATOM 0 HB3 CYS A 81 3.163 4.359 -15.555 1.00 0.00 H new ATOM 505 N GLU A 82 -0.238 4.992 -17.707 1.00 0.00 N ATOM 506 CA GLU A 82 -0.380 5.509 -19.102 1.00 0.00 C ATOM 507 C GLU A 82 -0.867 6.965 -19.092 1.00 0.00 C ATOM 508 O GLU A 82 -1.432 7.442 -20.059 1.00 0.00 O ATOM 509 CB GLU A 82 -1.417 4.597 -19.769 1.00 0.00 C ATOM 510 CG GLU A 82 -2.732 4.627 -18.981 1.00 0.00 C ATOM 511 CD GLU A 82 -3.912 4.532 -19.951 1.00 0.00 C ATOM 512 OE1 GLU A 82 -3.881 5.216 -20.961 1.00 0.00 O ATOM 513 OE2 GLU A 82 -4.827 3.776 -19.667 1.00 0.00 O ATOM 0 H GLU A 82 -1.115 4.869 -17.201 1.00 0.00 H new ATOM 0 HA GLU A 82 0.570 5.501 -19.636 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -1.592 4.922 -20.795 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -1.037 3.577 -19.818 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.763 3.799 -18.273 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.799 5.547 -18.400 1.00 0.00 H new ATOM 520 N THR A 83 -0.652 7.671 -18.009 1.00 0.00 N ATOM 521 CA THR A 83 -1.100 9.094 -17.936 1.00 0.00 C ATOM 522 C THR A 83 -0.079 9.929 -17.158 1.00 0.00 C ATOM 523 O THR A 83 0.025 9.829 -15.950 1.00 0.00 O ATOM 524 CB THR A 83 -2.436 9.048 -17.193 1.00 0.00 C ATOM 525 OG1 THR A 83 -3.334 8.197 -17.892 1.00 0.00 O ATOM 526 CG2 THR A 83 -3.027 10.456 -17.107 1.00 0.00 C ATOM 0 H THR A 83 -0.185 7.322 -17.172 1.00 0.00 H new ATOM 0 HA THR A 83 -1.197 9.550 -18.921 1.00 0.00 H new ATOM 0 HB THR A 83 -2.278 8.663 -16.185 1.00 0.00 H new ATOM 0 HG1 THR A 83 -4.191 8.164 -17.417 1.00 0.00 H new ATOM 0 HG21 THR A 83 -3.979 10.419 -16.577 1.00 0.00 H new ATOM 0 HG22 THR A 83 -2.338 11.108 -16.570 1.00 0.00 H new ATOM 0 HG23 THR A 83 -3.186 10.846 -18.112 1.00 0.00 H new ATOM 534 N HIS A 84 0.673 10.751 -17.845 1.00 0.00 N ATOM 535 CA HIS A 84 1.692 11.598 -17.154 1.00 0.00 C ATOM 536 C HIS A 84 1.039 12.868 -16.603 1.00 0.00 C ATOM 537 O HIS A 84 0.306 13.549 -17.296 1.00 0.00 O ATOM 538 CB HIS A 84 2.717 11.947 -18.234 1.00 0.00 C ATOM 539 CG HIS A 84 4.058 12.178 -17.598 1.00 0.00 C ATOM 540 ND1 HIS A 84 5.247 11.931 -18.268 1.00 0.00 N ATOM 541 CD2 HIS A 84 4.418 12.636 -16.355 1.00 0.00 C ATOM 542 CE1 HIS A 84 6.255 12.237 -17.431 1.00 0.00 C ATOM 543 NE2 HIS A 84 5.805 12.673 -16.250 1.00 0.00 N ATOM 0 H HIS A 84 0.625 10.872 -18.857 1.00 0.00 H new ATOM 0 HA HIS A 84 2.150 11.085 -16.309 1.00 0.00 H new ATOM 0 HB2 HIS A 84 2.783 11.139 -18.962 1.00 0.00 H new ATOM 0 HB3 HIS A 84 2.401 12.839 -18.775 1.00 0.00 H new ATOM 0 HD2 HIS A 84 3.728 12.924 -15.576 1.00 0.00 H new ATOM 0 HE1 HIS A 84 7.301 12.142 -17.683 1.00 0.00 H new ATOM 0 HE2 HIS A 84 6.359 12.969 -15.446 1.00 0.00 H new ATOM 551 N LYS A 85 1.303 13.189 -15.362 1.00 0.00 N ATOM 552 CA LYS A 85 0.703 14.415 -14.756 1.00 0.00 C ATOM 553 C LYS A 85 1.665 15.599 -14.892 1.00 0.00 C ATOM 554 O LYS A 85 2.870 15.431 -14.891 1.00 0.00 O ATOM 555 CB LYS A 85 0.488 14.065 -13.284 1.00 0.00 C ATOM 556 CG LYS A 85 -0.771 13.207 -13.140 1.00 0.00 C ATOM 557 CD LYS A 85 -2.008 14.105 -13.184 1.00 0.00 C ATOM 558 CE LYS A 85 -3.107 13.505 -12.304 1.00 0.00 C ATOM 559 NZ LYS A 85 -3.747 14.674 -11.640 1.00 0.00 N ATOM 0 H LYS A 85 1.910 12.653 -14.741 1.00 0.00 H new ATOM 0 HA LYS A 85 -0.227 14.705 -15.246 1.00 0.00 H new ATOM 0 HB2 LYS A 85 1.353 13.527 -12.897 1.00 0.00 H new ATOM 0 HB3 LYS A 85 0.389 14.976 -12.694 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.815 12.470 -13.942 1.00 0.00 H new ATOM 0 HG3 LYS A 85 -0.742 12.655 -12.200 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -1.756 15.107 -12.836 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -2.362 14.204 -14.210 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -3.828 12.945 -12.899 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -2.692 12.813 -11.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -4.513 14.344 -11.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -3.038 15.184 -11.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -4.138 15.312 -12.362 1.00 0.00 H new ATOM 573 N ASP A 86 1.139 16.791 -15.009 1.00 0.00 N ATOM 574 CA ASP A 86 2.016 17.992 -15.147 1.00 0.00 C ATOM 575 C ASP A 86 2.383 18.541 -13.765 1.00 0.00 C ATOM 576 O ASP A 86 3.489 18.994 -13.543 1.00 0.00 O ATOM 577 CB ASP A 86 1.176 19.009 -15.922 1.00 0.00 C ATOM 578 CG ASP A 86 2.087 20.101 -16.484 1.00 0.00 C ATOM 579 OD1 ASP A 86 2.704 20.796 -15.694 1.00 0.00 O ATOM 580 OD2 ASP A 86 2.152 20.225 -17.697 1.00 0.00 O ATOM 0 H ASP A 86 0.138 16.985 -15.015 1.00 0.00 H new ATOM 0 HA ASP A 86 2.952 17.763 -15.657 1.00 0.00 H new ATOM 0 HB2 ASP A 86 0.642 18.513 -16.733 1.00 0.00 H new ATOM 0 HB3 ASP A 86 0.424 19.449 -15.267 1.00 0.00 H new ATOM 585 N ASP A 87 1.459 18.502 -12.833 1.00 0.00 N ATOM 586 CA ASP A 87 1.735 19.018 -11.451 1.00 0.00 C ATOM 587 C ASP A 87 2.280 20.452 -11.505 1.00 0.00 C ATOM 588 O ASP A 87 2.311 21.073 -12.551 1.00 0.00 O ATOM 589 CB ASP A 87 2.783 18.068 -10.863 1.00 0.00 C ATOM 590 CG ASP A 87 2.084 16.842 -10.271 1.00 0.00 C ATOM 591 OD1 ASP A 87 1.178 16.335 -10.911 1.00 0.00 O ATOM 592 OD2 ASP A 87 2.469 16.431 -9.189 1.00 0.00 O ATOM 0 H ASP A 87 0.518 18.132 -12.971 1.00 0.00 H new ATOM 0 HA ASP A 87 0.829 19.050 -10.845 1.00 0.00 H new ATOM 0 HB2 ASP A 87 3.486 17.761 -11.637 1.00 0.00 H new ATOM 0 HB3 ASP A 87 3.361 18.578 -10.092 1.00 0.00 H new ATOM 597 N GLY A 88 2.707 20.975 -10.384 1.00 0.00 N ATOM 598 CA GLY A 88 3.250 22.364 -10.359 1.00 0.00 C ATOM 599 C GLY A 88 4.002 22.597 -9.046 1.00 0.00 C ATOM 600 O GLY A 88 3.684 23.496 -8.292 1.00 0.00 O ATOM 0 H GLY A 88 2.702 20.497 -9.483 1.00 0.00 H new ATOM 0 HA2 GLY A 88 3.919 22.519 -11.206 1.00 0.00 H new ATOM 0 HA3 GLY A 88 2.438 23.085 -10.458 1.00 0.00 H new ATOM 604 N SER A 89 4.995 21.790 -8.772 1.00 0.00 N ATOM 605 CA SER A 89 5.775 21.955 -7.509 1.00 0.00 C ATOM 606 C SER A 89 7.131 22.602 -7.806 1.00 0.00 C ATOM 607 O SER A 89 7.683 23.309 -6.983 1.00 0.00 O ATOM 608 CB SER A 89 5.964 20.538 -6.973 1.00 0.00 C ATOM 609 OG SER A 89 4.719 19.852 -7.010 1.00 0.00 O ATOM 0 H SER A 89 5.300 21.022 -9.370 1.00 0.00 H new ATOM 0 HA SER A 89 5.267 22.598 -6.790 1.00 0.00 H new ATOM 0 HB2 SER A 89 6.703 20.006 -7.572 1.00 0.00 H new ATOM 0 HB3 SER A 89 6.344 20.571 -5.952 1.00 0.00 H new ATOM 0 HG SER A 89 4.837 18.941 -6.668 1.00 0.00 H new ATOM 615 N ALA A 90 7.668 22.364 -8.975 1.00 0.00 N ATOM 616 CA ALA A 90 8.989 22.960 -9.335 1.00 0.00 C ATOM 617 C ALA A 90 8.787 24.302 -10.045 1.00 0.00 C ATOM 618 O ALA A 90 9.648 24.673 -10.825 1.00 0.00 O ATOM 619 CB ALA A 90 9.637 21.947 -10.279 1.00 0.00 C ATOM 620 OXT ALA A 90 7.775 24.936 -9.795 1.00 0.00 O ATOM 0 H ALA A 90 7.247 21.781 -9.698 1.00 0.00 H new ATOM 0 HA ALA A 90 9.607 23.154 -8.459 1.00 0.00 H new ATOM 0 HB1 ALA A 90 10.615 22.313 -10.590 1.00 0.00 H new ATOM 0 HB2 ALA A 90 9.753 20.993 -9.765 1.00 0.00 H new ATOM 0 HB3 ALA A 90 9.005 21.811 -11.157 1.00 0.00 H new TER 626 ALA A 90