USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 465 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 58 TYR OH : rot 149:sc= 1.5 USER MOD Set 1.2: A 63 LYS NZ :NH3+ -123:sc= 0.597 (180deg=-0.0297) USER MOD Set 2.1: A 33 ASN : amide:sc= -1.6 X(o=-1.6,f=-1.8!) USER MOD Set 2.2: A 34 GLN : amide:sc= -0.0255 K(o=-1.6,f=-2.4) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 121:sc= 0.0509 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -163:sc= 0.0438 (180deg=0.00809) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -1.34 K(o=-1.3,f=-3.8!) USER MOD Single : A 24 HIS : no HD1:sc= -0.026 X(o=-0.026,f=-0.0078) USER MOD Single : A 26 ASN : amide:sc= -3.29! C(o=-3.3!,f=-5.8!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot -170:sc= -2.69! USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 88:sc= 1.37 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot -140:sc= -0.272 USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.333 USER MOD Single : A 62 ASN : amide:sc= -1.63 X(o=-1.6,f=-1.5) USER MOD Single : A 64 SER OG : rot -39:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.956 8.683 9.224 1.00 0.00 N ATOM 2 CA LYS A 1 0.775 7.931 8.713 1.00 0.00 C ATOM 3 C LYS A 1 1.254 6.821 7.772 1.00 0.00 C ATOM 4 O LYS A 1 2.089 7.039 6.918 1.00 0.00 O ATOM 5 CB LYS A 1 -0.149 8.887 7.950 1.00 0.00 C ATOM 6 CG LYS A 1 -1.581 8.743 8.471 1.00 0.00 C ATOM 7 CD LYS A 1 -2.565 8.938 7.317 1.00 0.00 C ATOM 8 CE LYS A 1 -2.643 7.652 6.493 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.978 7.019 6.685 1.00 0.00 N ATOM 0 H1 LYS A 1 1.636 9.438 9.864 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.584 8.034 9.740 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.473 9.102 8.425 1.00 0.00 H new ATOM 0 HA LYS A 1 0.229 7.493 9.549 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.192 9.915 8.074 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.116 8.667 6.883 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.719 7.759 8.919 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -1.771 9.478 9.253 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.551 9.195 7.705 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -2.244 9.768 6.687 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.482 7.873 5.438 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.855 6.964 6.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.031 6.144 6.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.114 6.794 7.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.722 7.676 6.373 1.00 0.00 H new ATOM 25 N GLU A 2 0.735 5.633 7.921 1.00 0.00 N ATOM 26 CA GLU A 2 1.164 4.513 7.030 1.00 0.00 C ATOM 27 C GLU A 2 0.054 4.221 6.024 1.00 0.00 C ATOM 28 O GLU A 2 -0.905 4.961 5.917 1.00 0.00 O ATOM 29 CB GLU A 2 1.438 3.260 7.870 1.00 0.00 C ATOM 30 CG GLU A 2 1.944 3.665 9.258 1.00 0.00 C ATOM 31 CD GLU A 2 3.375 4.203 9.148 1.00 0.00 C ATOM 32 OE1 GLU A 2 3.590 5.096 8.346 1.00 0.00 O ATOM 33 OE2 GLU A 2 4.228 3.713 9.870 1.00 0.00 O ATOM 0 H GLU A 2 0.033 5.388 8.620 1.00 0.00 H new ATOM 0 HA GLU A 2 2.075 4.795 6.501 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.528 2.668 7.963 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.177 2.632 7.372 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.291 4.425 9.686 1.00 0.00 H new ATOM 0 HG3 GLU A 2 1.918 2.807 9.930 1.00 0.00 H new ATOM 40 N GLY A 3 0.167 3.154 5.278 1.00 0.00 N ATOM 41 CA GLY A 3 -0.898 2.842 4.284 1.00 0.00 C ATOM 42 C GLY A 3 -0.929 1.341 3.980 1.00 0.00 C ATOM 43 O GLY A 3 0.057 0.644 4.113 1.00 0.00 O ATOM 0 H GLY A 3 0.942 2.492 5.314 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.867 3.161 4.669 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.720 3.401 3.365 1.00 0.00 H new ATOM 47 N TYR A 4 -2.065 0.852 3.557 1.00 0.00 N ATOM 48 CA TYR A 4 -2.198 -0.594 3.219 1.00 0.00 C ATOM 49 C TYR A 4 -2.585 -0.712 1.740 1.00 0.00 C ATOM 50 O TYR A 4 -3.723 -0.494 1.374 1.00 0.00 O ATOM 51 CB TYR A 4 -3.298 -1.217 4.073 1.00 0.00 C ATOM 52 CG TYR A 4 -2.697 -2.169 5.082 1.00 0.00 C ATOM 53 CD1 TYR A 4 -1.727 -3.097 4.685 1.00 0.00 C ATOM 54 CD2 TYR A 4 -3.118 -2.126 6.415 1.00 0.00 C ATOM 55 CE1 TYR A 4 -1.177 -3.981 5.625 1.00 0.00 C ATOM 56 CE2 TYR A 4 -2.571 -3.010 7.353 1.00 0.00 C ATOM 57 CZ TYR A 4 -1.601 -3.937 6.958 1.00 0.00 C ATOM 58 OH TYR A 4 -1.064 -4.811 7.882 1.00 0.00 O ATOM 0 H TYR A 4 -2.916 1.400 3.430 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.257 -1.110 3.409 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -3.857 -0.435 4.587 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -4.006 -1.748 3.437 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.402 -3.132 3.656 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -3.866 -1.410 6.721 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.427 -4.695 5.320 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.898 -2.976 8.382 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.632 -4.303 8.600 1.00 0.00 H new ATOM 68 N LEU A 5 -1.648 -1.034 0.887 1.00 0.00 N ATOM 69 CA LEU A 5 -1.963 -1.145 -0.573 1.00 0.00 C ATOM 70 C LEU A 5 -3.335 -1.788 -0.777 1.00 0.00 C ATOM 71 O LEU A 5 -3.792 -2.570 0.032 1.00 0.00 O ATOM 72 CB LEU A 5 -0.901 -1.994 -1.260 1.00 0.00 C ATOM 73 CG LEU A 5 0.169 -1.082 -1.850 1.00 0.00 C ATOM 74 CD1 LEU A 5 1.235 -1.931 -2.538 1.00 0.00 C ATOM 75 CD2 LEU A 5 -0.471 -0.140 -2.874 1.00 0.00 C ATOM 0 H LEU A 5 -0.677 -1.225 1.136 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.974 -0.144 -1.005 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.453 -2.685 -0.546 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.354 -2.598 -2.046 1.00 0.00 H new ATOM 0 HG LEU A 5 0.627 -0.496 -1.054 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.001 -1.281 -2.961 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.690 -2.603 -1.811 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.776 -2.516 -3.335 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.294 0.512 -3.296 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.929 -0.726 -3.671 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.234 0.465 -2.385 1.00 0.00 H new ATOM 87 N VAL A 6 -3.997 -1.457 -1.855 1.00 0.00 N ATOM 88 CA VAL A 6 -5.343 -2.039 -2.114 1.00 0.00 C ATOM 89 C VAL A 6 -5.527 -2.246 -3.633 1.00 0.00 C ATOM 90 O VAL A 6 -4.664 -1.918 -4.423 1.00 0.00 O ATOM 91 CB VAL A 6 -6.414 -1.080 -1.560 1.00 0.00 C ATOM 92 CG1 VAL A 6 -6.793 -0.030 -2.616 1.00 0.00 C ATOM 93 CG2 VAL A 6 -7.666 -1.871 -1.156 1.00 0.00 C ATOM 0 H VAL A 6 -3.661 -0.808 -2.567 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.441 -3.005 -1.619 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.005 -0.573 -0.686 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.551 0.639 -2.208 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.909 0.546 -2.890 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -7.188 -0.530 -3.500 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.419 -1.186 -0.765 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.065 -2.390 -2.027 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.404 -2.599 -0.388 1.00 0.00 H new ATOM 103 N LYS A 7 -6.644 -2.791 -4.038 1.00 0.00 N ATOM 104 CA LYS A 7 -6.886 -3.028 -5.492 1.00 0.00 C ATOM 105 C LYS A 7 -8.008 -2.125 -5.990 1.00 0.00 C ATOM 106 O LYS A 7 -8.343 -1.139 -5.351 1.00 0.00 O ATOM 107 CB LYS A 7 -7.273 -4.493 -5.695 1.00 0.00 C ATOM 108 CG LYS A 7 -6.010 -5.346 -5.784 1.00 0.00 C ATOM 109 CD LYS A 7 -5.836 -5.843 -7.219 1.00 0.00 C ATOM 110 CE LYS A 7 -5.998 -7.364 -7.259 1.00 0.00 C ATOM 111 NZ LYS A 7 -4.663 -8.004 -7.445 1.00 0.00 N ATOM 0 H LYS A 7 -7.402 -3.083 -3.422 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.981 -2.801 -6.055 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.897 -4.833 -4.868 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.863 -4.602 -6.605 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.141 -4.762 -5.481 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.080 -6.192 -5.100 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.573 -5.372 -7.870 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.852 -5.562 -7.595 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.456 -7.716 -6.334 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.665 -7.648 -8.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.774 -9.038 -7.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.243 -7.677 -8.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.040 -7.744 -6.654 1.00 0.00 H new ATOM 125 N LYS A 8 -8.571 -2.462 -7.148 1.00 0.00 N ATOM 126 CA LYS A 8 -9.670 -1.646 -7.774 1.00 0.00 C ATOM 127 C LYS A 8 -10.104 -0.538 -6.849 1.00 0.00 C ATOM 128 O LYS A 8 -10.701 -0.778 -5.845 1.00 0.00 O ATOM 129 CB LYS A 8 -10.873 -2.540 -8.069 1.00 0.00 C ATOM 130 CG LYS A 8 -10.554 -3.462 -9.241 1.00 0.00 C ATOM 131 CD LYS A 8 -10.825 -4.903 -8.827 1.00 0.00 C ATOM 132 CE LYS A 8 -10.745 -5.813 -10.052 1.00 0.00 C ATOM 133 NZ LYS A 8 -11.978 -6.647 -10.134 1.00 0.00 N ATOM 0 H LYS A 8 -8.303 -3.285 -7.688 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.288 -1.213 -8.698 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.124 -3.130 -7.188 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.744 -1.928 -8.302 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.164 -3.198 -10.105 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.512 -3.346 -9.539 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.099 -5.219 -8.079 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.810 -4.981 -8.368 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.637 -5.214 -10.956 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.865 -6.452 -9.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.923 -7.266 -10.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.062 -7.228 -9.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.810 -6.029 -10.216 1.00 0.00 H new ATOM 147 N SER A 9 -9.743 0.661 -7.213 1.00 0.00 N ATOM 148 CA SER A 9 -10.048 1.919 -6.416 1.00 0.00 C ATOM 149 C SER A 9 -11.039 1.682 -5.264 1.00 0.00 C ATOM 150 O SER A 9 -10.851 2.181 -4.175 1.00 0.00 O ATOM 151 CB SER A 9 -10.632 2.973 -7.356 1.00 0.00 C ATOM 152 OG SER A 9 -11.538 2.350 -8.261 1.00 0.00 O ATOM 0 H SER A 9 -9.223 0.844 -8.071 1.00 0.00 H new ATOM 0 HA SER A 9 -9.109 2.251 -5.972 1.00 0.00 H new ATOM 0 HB2 SER A 9 -11.147 3.743 -6.782 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.832 3.467 -7.907 1.00 0.00 H new ATOM 0 HG SER A 9 -11.915 3.025 -8.863 1.00 0.00 H new ATOM 158 N ASP A 10 -12.079 0.938 -5.488 1.00 0.00 N ATOM 159 CA ASP A 10 -13.065 0.682 -4.395 1.00 0.00 C ATOM 160 C ASP A 10 -12.326 0.404 -3.078 1.00 0.00 C ATOM 161 O ASP A 10 -12.868 0.582 -2.007 1.00 0.00 O ATOM 162 CB ASP A 10 -13.938 -0.524 -4.756 1.00 0.00 C ATOM 163 CG ASP A 10 -13.072 -1.619 -5.376 1.00 0.00 C ATOM 164 OD1 ASP A 10 -12.548 -2.428 -4.628 1.00 0.00 O ATOM 165 OD2 ASP A 10 -12.943 -1.628 -6.589 1.00 0.00 O ATOM 0 H ASP A 10 -12.295 0.493 -6.380 1.00 0.00 H new ATOM 0 HA ASP A 10 -13.696 1.562 -4.274 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.438 -0.903 -3.865 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.718 -0.224 -5.456 1.00 0.00 H new ATOM 170 N GLY A 11 -11.091 -0.023 -3.143 1.00 0.00 N ATOM 171 CA GLY A 11 -10.336 -0.295 -1.889 1.00 0.00 C ATOM 172 C GLY A 11 -10.706 -1.672 -1.354 1.00 0.00 C ATOM 173 O GLY A 11 -11.338 -1.801 -0.326 1.00 0.00 O ATOM 0 H GLY A 11 -10.577 -0.194 -4.007 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -9.264 -0.245 -2.081 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -10.563 0.468 -1.144 1.00 0.00 H new ATOM 177 N CYS A 12 -10.314 -2.706 -2.037 1.00 0.00 N ATOM 178 CA CYS A 12 -10.639 -4.071 -1.557 1.00 0.00 C ATOM 179 C CYS A 12 -9.556 -4.531 -0.581 1.00 0.00 C ATOM 180 O CYS A 12 -9.788 -4.622 0.600 1.00 0.00 O ATOM 181 CB CYS A 12 -10.707 -5.027 -2.751 1.00 0.00 C ATOM 182 SG CYS A 12 -12.387 -5.029 -3.424 1.00 0.00 S ATOM 0 H CYS A 12 -9.783 -2.664 -2.907 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.603 -4.066 -1.049 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.996 -4.719 -3.518 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -10.426 -6.034 -2.441 1.00 0.00 H new ATOM 187 N LYS A 13 -8.370 -4.797 -1.080 1.00 0.00 N ATOM 188 CA LYS A 13 -7.237 -5.235 -0.207 1.00 0.00 C ATOM 189 C LYS A 13 -6.156 -5.893 -1.062 1.00 0.00 C ATOM 190 O LYS A 13 -6.437 -6.561 -2.039 1.00 0.00 O ATOM 191 CB LYS A 13 -7.712 -6.245 0.849 1.00 0.00 C ATOM 192 CG LYS A 13 -7.247 -5.797 2.242 1.00 0.00 C ATOM 193 CD LYS A 13 -7.556 -4.310 2.451 1.00 0.00 C ATOM 194 CE LYS A 13 -7.421 -3.972 3.937 1.00 0.00 C ATOM 195 NZ LYS A 13 -6.259 -3.058 4.141 1.00 0.00 N ATOM 0 H LYS A 13 -8.138 -4.727 -2.071 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.840 -4.354 0.298 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.799 -6.325 0.826 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.315 -7.235 0.624 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.746 -6.391 3.008 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.177 -5.972 2.350 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.872 -3.698 1.863 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.564 -4.084 2.104 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.335 -3.500 4.297 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.284 -4.885 4.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.990 -3.057 5.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.455 -3.385 3.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.521 -2.094 3.852 1.00 0.00 H new ATOM 209 N TYR A 14 -4.918 -5.710 -0.692 1.00 0.00 N ATOM 210 CA TYR A 14 -3.808 -6.320 -1.461 1.00 0.00 C ATOM 211 C TYR A 14 -3.159 -7.397 -0.591 1.00 0.00 C ATOM 212 O TYR A 14 -2.719 -7.132 0.509 1.00 0.00 O ATOM 213 CB TYR A 14 -2.787 -5.227 -1.801 1.00 0.00 C ATOM 214 CG TYR A 14 -1.833 -5.693 -2.879 1.00 0.00 C ATOM 215 CD1 TYR A 14 -2.118 -6.832 -3.647 1.00 0.00 C ATOM 216 CD2 TYR A 14 -0.658 -4.974 -3.108 1.00 0.00 C ATOM 217 CE1 TYR A 14 -1.226 -7.246 -4.638 1.00 0.00 C ATOM 218 CE2 TYR A 14 0.234 -5.387 -4.099 1.00 0.00 C ATOM 219 CZ TYR A 14 -0.050 -6.524 -4.866 1.00 0.00 C ATOM 220 OH TYR A 14 0.832 -6.932 -5.845 1.00 0.00 O ATOM 0 H TYR A 14 -4.631 -5.159 0.117 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.172 -6.768 -2.386 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.307 -4.329 -2.134 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.226 -4.957 -0.906 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.027 -7.388 -3.472 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.439 -4.097 -2.517 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.444 -8.124 -5.228 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.143 -4.830 -4.274 1.00 0.00 H new ATOM 0 HH TYR A 14 1.596 -6.319 -5.873 1.00 0.00 H new ATOM 230 N ASP A 15 -3.119 -8.617 -1.052 1.00 0.00 N ATOM 231 CA ASP A 15 -2.525 -9.698 -0.216 1.00 0.00 C ATOM 232 C ASP A 15 -1.041 -9.883 -0.537 1.00 0.00 C ATOM 233 O ASP A 15 -0.548 -9.472 -1.570 1.00 0.00 O ATOM 234 CB ASP A 15 -3.301 -11.010 -0.455 1.00 0.00 C ATOM 235 CG ASP A 15 -2.378 -12.235 -0.325 1.00 0.00 C ATOM 236 OD1 ASP A 15 -1.973 -12.532 0.789 1.00 0.00 O ATOM 237 OD2 ASP A 15 -2.098 -12.852 -1.341 1.00 0.00 O ATOM 0 H ASP A 15 -3.469 -8.911 -1.964 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.603 -9.419 0.835 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -4.117 -11.089 0.263 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.750 -10.994 -1.448 1.00 0.00 H new ATOM 242 N CYS A 16 -0.340 -10.519 0.359 1.00 0.00 N ATOM 243 CA CYS A 16 1.113 -10.774 0.153 1.00 0.00 C ATOM 244 C CYS A 16 1.502 -11.986 1.020 1.00 0.00 C ATOM 245 O CYS A 16 1.575 -11.907 2.231 1.00 0.00 O ATOM 246 CB CYS A 16 1.915 -9.490 0.514 1.00 0.00 C ATOM 247 SG CYS A 16 3.152 -9.766 1.828 1.00 0.00 S ATOM 0 H CYS A 16 -0.717 -10.878 1.236 1.00 0.00 H new ATOM 0 HA CYS A 16 1.344 -11.007 -0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.418 -9.120 -0.379 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.221 -8.713 0.834 1.00 0.00 H new ATOM 252 N PHE A 17 1.711 -13.117 0.408 1.00 0.00 N ATOM 253 CA PHE A 17 2.055 -14.338 1.192 1.00 0.00 C ATOM 254 C PHE A 17 3.525 -14.286 1.624 1.00 0.00 C ATOM 255 O PHE A 17 3.833 -14.080 2.780 1.00 0.00 O ATOM 256 CB PHE A 17 1.813 -15.573 0.323 1.00 0.00 C ATOM 257 CG PHE A 17 1.801 -16.814 1.185 1.00 0.00 C ATOM 258 CD1 PHE A 17 1.106 -16.821 2.401 1.00 0.00 C ATOM 259 CD2 PHE A 17 2.482 -17.960 0.762 1.00 0.00 C ATOM 260 CE1 PHE A 17 1.095 -17.977 3.193 1.00 0.00 C ATOM 261 CE2 PHE A 17 2.472 -19.114 1.552 1.00 0.00 C ATOM 262 CZ PHE A 17 1.778 -19.124 2.767 1.00 0.00 C ATOM 0 H PHE A 17 1.659 -13.250 -0.602 1.00 0.00 H new ATOM 0 HA PHE A 17 1.430 -14.388 2.083 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.864 -15.477 -0.205 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.592 -15.654 -0.435 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.579 -15.937 2.728 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.017 -17.954 -0.176 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.560 -17.984 4.131 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.000 -19.997 1.224 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.769 -20.016 3.376 1.00 0.00 H new ATOM 272 N TRP A 18 4.433 -14.482 0.706 1.00 0.00 N ATOM 273 CA TRP A 18 5.882 -14.453 1.068 1.00 0.00 C ATOM 274 C TRP A 18 6.223 -13.126 1.752 1.00 0.00 C ATOM 275 O TRP A 18 6.521 -12.142 1.104 1.00 0.00 O ATOM 276 CB TRP A 18 6.724 -14.597 -0.201 1.00 0.00 C ATOM 277 CG TRP A 18 8.166 -14.434 0.131 1.00 0.00 C ATOM 278 CD1 TRP A 18 9.029 -13.678 -0.572 1.00 0.00 C ATOM 279 CD2 TRP A 18 8.929 -15.024 1.224 1.00 0.00 C ATOM 280 NE1 TRP A 18 10.279 -13.758 0.017 1.00 0.00 N ATOM 281 CE2 TRP A 18 10.268 -14.578 1.130 1.00 0.00 C ATOM 282 CE3 TRP A 18 8.593 -15.895 2.280 1.00 0.00 C ATOM 283 CZ2 TRP A 18 11.239 -14.978 2.046 1.00 0.00 C ATOM 284 CZ3 TRP A 18 9.571 -16.301 3.207 1.00 0.00 C ATOM 285 CH2 TRP A 18 10.892 -15.842 3.089 1.00 0.00 C ATOM 0 H TRP A 18 4.235 -14.661 -0.279 1.00 0.00 H new ATOM 0 HA TRP A 18 6.097 -15.275 1.751 1.00 0.00 H new ATOM 0 HB2 TRP A 18 6.553 -15.574 -0.653 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.423 -13.849 -0.935 1.00 0.00 H new ATOM 0 HD1 TRP A 18 8.786 -13.102 -1.453 1.00 0.00 H new ATOM 0 HE1 TRP A 18 11.107 -13.272 -0.328 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.579 -16.253 2.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 12.254 -14.622 1.951 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 9.304 -16.969 4.013 1.00 0.00 H new ATOM 0 HH2 TRP A 18 11.639 -16.156 3.803 1.00 0.00 H new ATOM 296 N LEU A 19 6.189 -13.093 3.058 1.00 0.00 N ATOM 297 CA LEU A 19 6.519 -11.830 3.785 1.00 0.00 C ATOM 298 C LEU A 19 8.015 -11.533 3.634 1.00 0.00 C ATOM 299 O LEU A 19 8.762 -12.322 3.089 1.00 0.00 O ATOM 300 CB LEU A 19 6.181 -11.993 5.270 1.00 0.00 C ATOM 301 CG LEU A 19 4.697 -12.332 5.429 1.00 0.00 C ATOM 302 CD1 LEU A 19 4.307 -12.239 6.905 1.00 0.00 C ATOM 303 CD2 LEU A 19 3.858 -11.342 4.617 1.00 0.00 C ATOM 0 H LEU A 19 5.947 -13.885 3.653 1.00 0.00 H new ATOM 0 HA LEU A 19 5.939 -11.007 3.368 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.793 -12.782 5.707 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.413 -11.074 5.808 1.00 0.00 H new ATOM 0 HG LEU A 19 4.515 -13.345 5.069 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.250 -12.480 7.018 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.904 -12.943 7.484 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.489 -11.227 7.266 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.801 -11.583 4.730 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.040 -10.330 4.977 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.135 -11.408 3.565 1.00 0.00 H new ATOM 315 N GLY A 20 8.460 -10.401 4.116 1.00 0.00 N ATOM 316 CA GLY A 20 9.910 -10.059 3.999 1.00 0.00 C ATOM 317 C GLY A 20 10.063 -8.635 3.461 1.00 0.00 C ATOM 318 O GLY A 20 9.134 -7.854 3.467 1.00 0.00 O ATOM 0 H GLY A 20 7.885 -9.701 4.584 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.393 -10.144 4.972 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.407 -10.765 3.334 1.00 0.00 H new ATOM 322 N LYS A 21 11.235 -8.292 2.993 1.00 0.00 N ATOM 323 CA LYS A 21 11.452 -6.919 2.455 1.00 0.00 C ATOM 324 C LYS A 21 10.970 -6.852 1.006 1.00 0.00 C ATOM 325 O LYS A 21 11.634 -7.318 0.102 1.00 0.00 O ATOM 326 CB LYS A 21 12.946 -6.588 2.500 1.00 0.00 C ATOM 327 CG LYS A 21 13.344 -6.193 3.922 1.00 0.00 C ATOM 328 CD LYS A 21 13.539 -7.454 4.763 1.00 0.00 C ATOM 329 CE LYS A 21 13.701 -7.063 6.233 1.00 0.00 C ATOM 330 NZ LYS A 21 12.367 -7.058 6.896 1.00 0.00 N ATOM 0 H LYS A 21 12.050 -8.904 2.961 1.00 0.00 H new ATOM 0 HA LYS A 21 10.894 -6.203 3.059 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.529 -7.450 2.175 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.169 -5.774 1.810 1.00 0.00 H new ATOM 0 HG2 LYS A 21 14.264 -5.608 3.905 1.00 0.00 H new ATOM 0 HG3 LYS A 21 12.573 -5.562 4.365 1.00 0.00 H new ATOM 0 HD2 LYS A 21 12.684 -8.120 4.644 1.00 0.00 H new ATOM 0 HD3 LYS A 21 14.418 -8.000 4.421 1.00 0.00 H new ATOM 0 HE2 LYS A 21 14.366 -7.765 6.736 1.00 0.00 H new ATOM 0 HE3 LYS A 21 14.161 -6.078 6.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 12.477 -6.792 7.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.746 -6.372 6.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.945 -8.007 6.835 1.00 0.00 H new ATOM 344 N ASN A 22 9.826 -6.270 0.768 1.00 0.00 N ATOM 345 CA ASN A 22 9.328 -6.174 -0.631 1.00 0.00 C ATOM 346 C ASN A 22 10.096 -5.071 -1.359 1.00 0.00 C ATOM 347 O ASN A 22 10.115 -3.930 -0.938 1.00 0.00 O ATOM 348 CB ASN A 22 7.837 -5.842 -0.635 1.00 0.00 C ATOM 349 CG ASN A 22 7.096 -6.852 -1.514 1.00 0.00 C ATOM 350 OD1 ASN A 22 7.666 -7.835 -1.942 1.00 0.00 O ATOM 351 ND2 ASN A 22 5.840 -6.650 -1.806 1.00 0.00 N ATOM 0 H ASN A 22 9.219 -5.860 1.478 1.00 0.00 H new ATOM 0 HA ASN A 22 9.480 -7.129 -1.135 1.00 0.00 H new ATOM 0 HB2 ASN A 22 7.444 -5.870 0.381 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.679 -4.831 -1.010 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.339 -7.317 -2.393 1.00 0.00 H new ATOM 0 HD22 ASN A 22 5.359 -5.825 -1.447 1.00 0.00 H new ATOM 358 N GLU A 23 10.741 -5.402 -2.441 1.00 0.00 N ATOM 359 CA GLU A 23 11.519 -4.384 -3.192 1.00 0.00 C ATOM 360 C GLU A 23 10.578 -3.493 -4.007 1.00 0.00 C ATOM 361 O GLU A 23 10.571 -2.289 -3.865 1.00 0.00 O ATOM 362 CB GLU A 23 12.479 -5.099 -4.138 1.00 0.00 C ATOM 363 CG GLU A 23 13.093 -4.087 -5.108 1.00 0.00 C ATOM 364 CD GLU A 23 14.317 -4.704 -5.787 1.00 0.00 C ATOM 365 OE1 GLU A 23 14.666 -5.820 -5.437 1.00 0.00 O ATOM 366 OE2 GLU A 23 14.882 -4.052 -6.649 1.00 0.00 O ATOM 0 H GLU A 23 10.762 -6.341 -2.839 1.00 0.00 H new ATOM 0 HA GLU A 23 12.073 -3.762 -2.489 1.00 0.00 H new ATOM 0 HB2 GLU A 23 13.265 -5.595 -3.568 1.00 0.00 H new ATOM 0 HB3 GLU A 23 11.950 -5.874 -4.692 1.00 0.00 H new ATOM 0 HG2 GLU A 23 12.358 -3.794 -5.858 1.00 0.00 H new ATOM 0 HG3 GLU A 23 13.379 -3.182 -4.572 1.00 0.00 H new ATOM 373 N HIS A 24 9.803 -4.075 -4.871 1.00 0.00 N ATOM 374 CA HIS A 24 8.877 -3.267 -5.718 1.00 0.00 C ATOM 375 C HIS A 24 7.911 -2.456 -4.842 1.00 0.00 C ATOM 376 O HIS A 24 7.546 -1.346 -5.174 1.00 0.00 O ATOM 377 CB HIS A 24 8.078 -4.210 -6.618 1.00 0.00 C ATOM 378 CG HIS A 24 8.331 -3.864 -8.059 1.00 0.00 C ATOM 379 ND1 HIS A 24 8.812 -4.794 -8.969 1.00 0.00 N ATOM 380 CD2 HIS A 24 8.173 -2.696 -8.762 1.00 0.00 C ATOM 381 CE1 HIS A 24 8.925 -4.175 -10.159 1.00 0.00 C ATOM 382 NE2 HIS A 24 8.548 -2.893 -10.089 1.00 0.00 N ATOM 0 H HIS A 24 9.767 -5.082 -5.032 1.00 0.00 H new ATOM 0 HA HIS A 24 9.462 -2.574 -6.323 1.00 0.00 H new ATOM 0 HB2 HIS A 24 8.365 -5.244 -6.426 1.00 0.00 H new ATOM 0 HB3 HIS A 24 7.014 -4.128 -6.395 1.00 0.00 H new ATOM 0 HD2 HIS A 24 7.813 -1.765 -8.349 1.00 0.00 H new ATOM 0 HE1 HIS A 24 9.277 -4.655 -11.060 1.00 0.00 H new ATOM 0 HE2 HIS A 24 8.537 -2.208 -10.844 1.00 0.00 H new ATOM 390 N CYS A 25 7.476 -3.005 -3.745 1.00 0.00 N ATOM 391 CA CYS A 25 6.514 -2.263 -2.874 1.00 0.00 C ATOM 392 C CYS A 25 7.166 -1.005 -2.283 1.00 0.00 C ATOM 393 O CYS A 25 6.491 -0.047 -1.957 1.00 0.00 O ATOM 394 CB CYS A 25 6.060 -3.168 -1.732 1.00 0.00 C ATOM 395 SG CYS A 25 4.575 -2.468 -0.965 1.00 0.00 S ATOM 0 H CYS A 25 7.741 -3.932 -3.411 1.00 0.00 H new ATOM 0 HA CYS A 25 5.661 -1.964 -3.483 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.851 -4.170 -2.108 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.854 -3.265 -0.992 1.00 0.00 H new ATOM 400 N ASN A 26 8.461 -0.993 -2.123 1.00 0.00 N ATOM 401 CA ASN A 26 9.113 0.211 -1.531 1.00 0.00 C ATOM 402 C ASN A 26 9.529 1.190 -2.647 1.00 0.00 C ATOM 403 O ASN A 26 9.214 2.362 -2.600 1.00 0.00 O ATOM 404 CB ASN A 26 10.332 -0.231 -0.683 1.00 0.00 C ATOM 405 CG ASN A 26 11.651 0.008 -1.433 1.00 0.00 C ATOM 406 OD1 ASN A 26 11.956 1.123 -1.805 1.00 0.00 O ATOM 407 ND2 ASN A 26 12.448 -0.998 -1.666 1.00 0.00 N ATOM 0 H ASN A 26 9.091 -1.755 -2.373 1.00 0.00 H new ATOM 0 HA ASN A 26 8.410 0.730 -0.880 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.342 0.319 0.258 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.240 -1.288 -0.433 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.327 -0.848 -2.161 1.00 0.00 H new ATOM 0 HD22 ASN A 26 12.192 -1.935 -1.354 1.00 0.00 H new ATOM 414 N THR A 27 10.232 0.721 -3.642 1.00 0.00 N ATOM 415 CA THR A 27 10.661 1.635 -4.741 1.00 0.00 C ATOM 416 C THR A 27 9.443 2.385 -5.292 1.00 0.00 C ATOM 417 O THR A 27 9.532 3.537 -5.679 1.00 0.00 O ATOM 418 CB THR A 27 11.319 0.822 -5.869 1.00 0.00 C ATOM 419 OG1 THR A 27 11.472 1.649 -7.015 1.00 0.00 O ATOM 420 CG2 THR A 27 10.445 -0.385 -6.226 1.00 0.00 C ATOM 0 H THR A 27 10.527 -0.250 -3.742 1.00 0.00 H new ATOM 0 HA THR A 27 11.382 2.353 -4.349 1.00 0.00 H new ATOM 0 HB THR A 27 12.294 0.469 -5.534 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.892 1.135 -7.736 1.00 0.00 H new ATOM 0 HG21 THR A 27 10.919 -0.954 -7.025 1.00 0.00 H new ATOM 0 HG22 THR A 27 10.327 -1.021 -5.349 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.466 -0.040 -6.558 1.00 0.00 H new ATOM 428 N GLU A 28 8.305 1.749 -5.326 1.00 0.00 N ATOM 429 CA GLU A 28 7.093 2.430 -5.847 1.00 0.00 C ATOM 430 C GLU A 28 6.556 3.389 -4.785 1.00 0.00 C ATOM 431 O GLU A 28 5.992 4.420 -5.093 1.00 0.00 O ATOM 432 CB GLU A 28 6.029 1.385 -6.182 1.00 0.00 C ATOM 433 CG GLU A 28 5.320 1.774 -7.481 1.00 0.00 C ATOM 434 CD GLU A 28 5.909 0.971 -8.643 1.00 0.00 C ATOM 435 OE1 GLU A 28 5.967 -0.242 -8.527 1.00 0.00 O ATOM 436 OE2 GLU A 28 6.290 1.581 -9.628 1.00 0.00 O ATOM 0 H GLU A 28 8.165 0.788 -5.015 1.00 0.00 H new ATOM 0 HA GLU A 28 7.345 2.991 -6.747 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.490 0.403 -6.287 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.307 1.313 -5.369 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.251 1.581 -7.396 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.437 2.842 -7.666 1.00 0.00 H new ATOM 443 N CYS A 29 6.729 3.059 -3.532 1.00 0.00 N ATOM 444 CA CYS A 29 6.229 3.955 -2.455 1.00 0.00 C ATOM 445 C CYS A 29 7.118 5.195 -2.366 1.00 0.00 C ATOM 446 O CYS A 29 6.764 6.181 -1.748 1.00 0.00 O ATOM 447 CB CYS A 29 6.251 3.217 -1.119 1.00 0.00 C ATOM 448 SG CYS A 29 4.980 3.911 -0.036 1.00 0.00 S ATOM 0 H CYS A 29 7.194 2.210 -3.211 1.00 0.00 H new ATOM 0 HA CYS A 29 5.207 4.256 -2.685 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.072 2.153 -1.275 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.233 3.311 -0.654 1.00 0.00 H new ATOM 453 N LYS A 30 8.270 5.157 -2.979 1.00 0.00 N ATOM 454 CA LYS A 30 9.180 6.337 -2.930 1.00 0.00 C ATOM 455 C LYS A 30 8.854 7.279 -4.094 1.00 0.00 C ATOM 456 O LYS A 30 9.129 8.462 -4.042 1.00 0.00 O ATOM 457 CB LYS A 30 10.635 5.872 -3.043 1.00 0.00 C ATOM 458 CG LYS A 30 11.524 6.758 -2.165 1.00 0.00 C ATOM 459 CD LYS A 30 12.905 6.896 -2.811 1.00 0.00 C ATOM 460 CE LYS A 30 13.937 6.124 -1.985 1.00 0.00 C ATOM 461 NZ LYS A 30 15.059 7.032 -1.608 1.00 0.00 N ATOM 0 H LYS A 30 8.620 4.360 -3.511 1.00 0.00 H new ATOM 0 HA LYS A 30 9.042 6.861 -1.984 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.720 4.831 -2.732 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.965 5.923 -4.081 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.068 7.741 -2.042 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.618 6.324 -1.170 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.880 6.513 -3.831 1.00 0.00 H new ATOM 0 HD3 LYS A 30 13.186 7.947 -2.872 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.469 5.717 -1.089 1.00 0.00 H new ATOM 0 HE3 LYS A 30 14.317 5.279 -2.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 15.758 6.505 -1.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 15.512 7.400 -2.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.690 7.825 -1.045 1.00 0.00 H new ATOM 475 N ALA A 31 8.274 6.762 -5.146 1.00 0.00 N ATOM 476 CA ALA A 31 7.932 7.628 -6.315 1.00 0.00 C ATOM 477 C ALA A 31 7.235 8.905 -5.824 1.00 0.00 C ATOM 478 O ALA A 31 6.979 9.069 -4.649 1.00 0.00 O ATOM 479 CB ALA A 31 6.994 6.870 -7.256 1.00 0.00 C ATOM 0 H ALA A 31 8.022 5.779 -5.247 1.00 0.00 H new ATOM 0 HA ALA A 31 8.846 7.893 -6.846 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.745 7.502 -8.108 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.486 5.964 -7.608 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.081 6.603 -6.723 1.00 0.00 H new ATOM 485 N LYS A 32 6.930 9.810 -6.717 1.00 0.00 N ATOM 486 CA LYS A 32 6.254 11.070 -6.293 1.00 0.00 C ATOM 487 C LYS A 32 4.747 10.837 -6.174 1.00 0.00 C ATOM 488 O LYS A 32 4.010 11.701 -5.741 1.00 0.00 O ATOM 489 CB LYS A 32 6.540 12.183 -7.317 1.00 0.00 C ATOM 490 CG LYS A 32 5.610 12.051 -8.535 1.00 0.00 C ATOM 491 CD LYS A 32 6.032 10.845 -9.371 1.00 0.00 C ATOM 492 CE LYS A 32 5.486 11.000 -10.791 1.00 0.00 C ATOM 493 NZ LYS A 32 6.620 11.079 -11.755 1.00 0.00 N ATOM 0 H LYS A 32 7.119 9.731 -7.716 1.00 0.00 H new ATOM 0 HA LYS A 32 6.640 11.376 -5.321 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.401 13.158 -6.850 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.580 12.129 -7.639 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.577 11.935 -8.206 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.653 12.958 -9.138 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.119 10.766 -9.393 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.654 9.926 -8.922 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.843 10.156 -11.039 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.873 11.899 -10.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.248 11.184 -12.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.217 11.898 -11.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.187 10.209 -11.696 1.00 0.00 H new ATOM 507 N ASN A 33 4.282 9.679 -6.549 1.00 0.00 N ATOM 508 CA ASN A 33 2.814 9.401 -6.446 1.00 0.00 C ATOM 509 C ASN A 33 2.509 8.827 -5.060 1.00 0.00 C ATOM 510 O ASN A 33 1.409 8.389 -4.786 1.00 0.00 O ATOM 511 CB ASN A 33 2.372 8.396 -7.530 1.00 0.00 C ATOM 512 CG ASN A 33 3.539 7.490 -7.928 1.00 0.00 C ATOM 513 OD1 ASN A 33 3.932 6.620 -7.177 1.00 0.00 O ATOM 514 ND2 ASN A 33 4.113 7.660 -9.088 1.00 0.00 N ATOM 0 H ASN A 33 4.846 8.915 -6.920 1.00 0.00 H new ATOM 0 HA ASN A 33 2.267 10.332 -6.594 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.545 7.791 -7.158 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.006 8.933 -8.405 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.892 7.062 -9.364 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.783 8.391 -9.718 1.00 0.00 H new ATOM 521 N GLN A 34 3.475 8.829 -4.182 1.00 0.00 N ATOM 522 CA GLN A 34 3.244 8.286 -2.815 1.00 0.00 C ATOM 523 C GLN A 34 3.830 9.248 -1.781 1.00 0.00 C ATOM 524 O GLN A 34 3.115 9.905 -1.049 1.00 0.00 O ATOM 525 CB GLN A 34 3.930 6.926 -2.688 1.00 0.00 C ATOM 526 CG GLN A 34 2.875 5.830 -2.525 1.00 0.00 C ATOM 527 CD GLN A 34 2.250 5.517 -3.885 1.00 0.00 C ATOM 528 OE1 GLN A 34 2.949 5.350 -4.865 1.00 0.00 O ATOM 529 NE2 GLN A 34 0.952 5.425 -3.985 1.00 0.00 N ATOM 0 H GLN A 34 4.416 9.184 -4.354 1.00 0.00 H new ATOM 0 HA GLN A 34 2.174 8.173 -2.643 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.538 6.731 -3.571 1.00 0.00 H new ATOM 0 HB3 GLN A 34 4.604 6.926 -1.831 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.330 4.932 -2.107 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.105 6.153 -1.825 1.00 0.00 H new ATOM 0 HE21 GLN A 34 0.366 5.565 -3.162 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.524 5.213 -4.886 1.00 0.00 H new ATOM 538 N GLY A 35 5.130 9.332 -1.711 1.00 0.00 N ATOM 539 CA GLY A 35 5.769 10.244 -0.722 1.00 0.00 C ATOM 540 C GLY A 35 6.256 9.426 0.476 1.00 0.00 C ATOM 541 O GLY A 35 6.003 9.761 1.615 1.00 0.00 O ATOM 0 H GLY A 35 5.778 8.807 -2.298 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.605 10.770 -1.182 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.057 11.002 -0.395 1.00 0.00 H new ATOM 545 N GLY A 36 6.954 8.352 0.225 1.00 0.00 N ATOM 546 CA GLY A 36 7.455 7.509 1.347 1.00 0.00 C ATOM 547 C GLY A 36 8.879 7.041 1.038 1.00 0.00 C ATOM 548 O GLY A 36 9.616 7.694 0.328 1.00 0.00 O ATOM 0 H GLY A 36 7.199 8.022 -0.709 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.441 8.077 2.277 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.801 6.649 1.490 1.00 0.00 H new ATOM 552 N SER A 37 9.270 5.909 1.564 1.00 0.00 N ATOM 553 CA SER A 37 10.645 5.398 1.295 1.00 0.00 C ATOM 554 C SER A 37 10.797 3.986 1.879 1.00 0.00 C ATOM 555 O SER A 37 11.228 3.074 1.200 1.00 0.00 O ATOM 556 CB SER A 37 11.676 6.336 1.921 1.00 0.00 C ATOM 557 OG SER A 37 12.125 5.795 3.155 1.00 0.00 O ATOM 0 H SER A 37 8.697 5.318 2.167 1.00 0.00 H new ATOM 0 HA SER A 37 10.809 5.357 0.218 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.519 6.471 1.243 1.00 0.00 H new ATOM 0 HB3 SER A 37 11.236 7.320 2.082 1.00 0.00 H new ATOM 0 HG SER A 37 12.659 6.465 3.631 1.00 0.00 H new ATOM 563 N TYR A 38 10.446 3.789 3.125 1.00 0.00 N ATOM 564 CA TYR A 38 10.577 2.422 3.721 1.00 0.00 C ATOM 565 C TYR A 38 9.264 1.657 3.538 1.00 0.00 C ATOM 566 O TYR A 38 8.196 2.240 3.479 1.00 0.00 O ATOM 567 CB TYR A 38 10.894 2.511 5.221 1.00 0.00 C ATOM 568 CG TYR A 38 11.522 3.846 5.551 1.00 0.00 C ATOM 569 CD1 TYR A 38 12.843 4.115 5.169 1.00 0.00 C ATOM 570 CD2 TYR A 38 10.784 4.808 6.250 1.00 0.00 C ATOM 571 CE1 TYR A 38 13.424 5.350 5.488 1.00 0.00 C ATOM 572 CE2 TYR A 38 11.364 6.041 6.570 1.00 0.00 C ATOM 573 CZ TYR A 38 12.683 6.313 6.190 1.00 0.00 C ATOM 574 OH TYR A 38 13.255 7.533 6.507 1.00 0.00 O ATOM 0 H TYR A 38 10.078 4.506 3.750 1.00 0.00 H new ATOM 0 HA TYR A 38 11.391 1.903 3.215 1.00 0.00 H new ATOM 0 HB2 TYR A 38 9.980 2.379 5.800 1.00 0.00 H new ATOM 0 HB3 TYR A 38 11.570 1.704 5.504 1.00 0.00 H new ATOM 0 HD1 TYR A 38 13.412 3.372 4.630 1.00 0.00 H new ATOM 0 HD2 TYR A 38 9.766 4.599 6.543 1.00 0.00 H new ATOM 0 HE1 TYR A 38 14.442 5.560 5.194 1.00 0.00 H new ATOM 0 HE2 TYR A 38 10.794 6.782 7.110 1.00 0.00 H new ATOM 0 HH TYR A 38 12.605 8.083 6.992 1.00 0.00 H new ATOM 584 N GLY A 39 9.334 0.354 3.452 1.00 0.00 N ATOM 585 CA GLY A 39 8.092 -0.452 3.275 1.00 0.00 C ATOM 586 C GLY A 39 8.426 -1.944 3.387 1.00 0.00 C ATOM 587 O GLY A 39 9.530 -2.363 3.109 1.00 0.00 O ATOM 0 H GLY A 39 10.198 -0.186 3.497 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.357 -0.176 4.031 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.645 -0.241 2.303 1.00 0.00 H new ATOM 591 N TYR A 40 7.480 -2.747 3.792 1.00 0.00 N ATOM 592 CA TYR A 40 7.750 -4.209 3.921 1.00 0.00 C ATOM 593 C TYR A 40 6.447 -4.993 3.740 1.00 0.00 C ATOM 594 O TYR A 40 5.442 -4.458 3.312 1.00 0.00 O ATOM 595 CB TYR A 40 8.330 -4.499 5.311 1.00 0.00 C ATOM 596 CG TYR A 40 7.586 -3.696 6.352 1.00 0.00 C ATOM 597 CD1 TYR A 40 7.838 -2.326 6.485 1.00 0.00 C ATOM 598 CD2 TYR A 40 6.652 -4.321 7.189 1.00 0.00 C ATOM 599 CE1 TYR A 40 7.157 -1.579 7.454 1.00 0.00 C ATOM 600 CE2 TYR A 40 5.973 -3.574 8.160 1.00 0.00 C ATOM 601 CZ TYR A 40 6.226 -2.204 8.292 1.00 0.00 C ATOM 602 OH TYR A 40 5.560 -1.469 9.250 1.00 0.00 O ATOM 0 H TYR A 40 6.534 -2.456 4.039 1.00 0.00 H new ATOM 0 HA TYR A 40 8.463 -4.513 3.155 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.251 -5.563 5.534 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.390 -4.247 5.333 1.00 0.00 H new ATOM 0 HD1 TYR A 40 8.558 -1.845 5.840 1.00 0.00 H new ATOM 0 HD2 TYR A 40 6.456 -5.378 7.085 1.00 0.00 H new ATOM 0 HE1 TYR A 40 7.350 -0.521 7.555 1.00 0.00 H new ATOM 0 HE2 TYR A 40 5.254 -4.055 8.807 1.00 0.00 H new ATOM 0 HH TYR A 40 4.751 -1.078 8.859 1.00 0.00 H new ATOM 612 N CYS A 41 6.458 -6.255 4.069 1.00 0.00 N ATOM 613 CA CYS A 41 5.226 -7.078 3.930 1.00 0.00 C ATOM 614 C CYS A 41 4.790 -7.539 5.322 1.00 0.00 C ATOM 615 O CYS A 41 5.542 -8.173 6.037 1.00 0.00 O ATOM 616 CB CYS A 41 5.520 -8.297 3.048 1.00 0.00 C ATOM 617 SG CYS A 41 4.460 -8.247 1.580 1.00 0.00 S ATOM 0 H CYS A 41 7.272 -6.753 4.430 1.00 0.00 H new ATOM 0 HA CYS A 41 4.432 -6.491 3.468 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.569 -8.301 2.753 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.342 -9.216 3.607 1.00 0.00 H new ATOM 622 N TYR A 42 3.587 -7.223 5.722 1.00 0.00 N ATOM 623 CA TYR A 42 3.128 -7.641 7.073 1.00 0.00 C ATOM 624 C TYR A 42 2.217 -8.842 6.956 1.00 0.00 C ATOM 625 O TYR A 42 2.296 -9.587 6.001 1.00 0.00 O ATOM 626 CB TYR A 42 2.389 -6.496 7.742 1.00 0.00 C ATOM 627 CG TYR A 42 2.870 -6.369 9.164 1.00 0.00 C ATOM 628 CD1 TYR A 42 4.223 -6.125 9.422 1.00 0.00 C ATOM 629 CD2 TYR A 42 1.968 -6.504 10.223 1.00 0.00 C ATOM 630 CE1 TYR A 42 4.675 -6.016 10.741 1.00 0.00 C ATOM 631 CE2 TYR A 42 2.418 -6.392 11.544 1.00 0.00 C ATOM 632 CZ TYR A 42 3.772 -6.151 11.803 1.00 0.00 C ATOM 633 OH TYR A 42 4.216 -6.047 13.104 1.00 0.00 O ATOM 0 H TYR A 42 2.908 -6.696 5.173 1.00 0.00 H new ATOM 0 HA TYR A 42 3.994 -7.908 7.678 1.00 0.00 H new ATOM 0 HB2 TYR A 42 2.565 -5.567 7.200 1.00 0.00 H new ATOM 0 HB3 TYR A 42 1.315 -6.678 7.722 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.919 -6.021 8.603 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.924 -6.695 10.022 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.720 -5.828 10.940 1.00 0.00 H new ATOM 0 HE2 TYR A 42 1.721 -6.492 12.363 1.00 0.00 H new ATOM 0 HH TYR A 42 3.461 -6.164 13.718 1.00 0.00 H new ATOM 643 N ALA A 43 1.364 -9.032 7.943 1.00 0.00 N ATOM 644 CA ALA A 43 0.408 -10.198 7.961 1.00 0.00 C ATOM 645 C ALA A 43 0.283 -10.793 6.576 1.00 0.00 C ATOM 646 O ALA A 43 0.657 -11.920 6.331 1.00 0.00 O ATOM 647 CB ALA A 43 -0.970 -9.718 8.430 1.00 0.00 C ATOM 0 H ALA A 43 1.288 -8.416 8.753 1.00 0.00 H new ATOM 0 HA ALA A 43 0.789 -10.958 8.643 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -1.663 -10.559 8.444 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -0.887 -9.299 9.433 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.341 -8.954 7.747 1.00 0.00 H new ATOM 653 N PHE A 44 -0.207 -10.019 5.676 1.00 0.00 N ATOM 654 CA PHE A 44 -0.353 -10.480 4.266 1.00 0.00 C ATOM 655 C PHE A 44 -0.642 -9.274 3.371 1.00 0.00 C ATOM 656 O PHE A 44 -1.561 -9.292 2.584 1.00 0.00 O ATOM 657 CB PHE A 44 -1.516 -11.480 4.154 1.00 0.00 C ATOM 658 CG PHE A 44 -1.131 -12.788 4.803 1.00 0.00 C ATOM 659 CD1 PHE A 44 -0.093 -13.564 4.269 1.00 0.00 C ATOM 660 CD2 PHE A 44 -1.804 -13.217 5.950 1.00 0.00 C ATOM 661 CE1 PHE A 44 0.266 -14.771 4.883 1.00 0.00 C ATOM 662 CE2 PHE A 44 -1.444 -14.420 6.566 1.00 0.00 C ATOM 663 CZ PHE A 44 -0.408 -15.197 6.033 1.00 0.00 C ATOM 0 H PHE A 44 -0.523 -9.065 5.848 1.00 0.00 H new ATOM 0 HA PHE A 44 0.570 -10.968 3.952 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.405 -11.073 4.635 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.767 -11.644 3.106 1.00 0.00 H new ATOM 0 HD1 PHE A 44 0.430 -13.232 3.384 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -2.603 -12.619 6.362 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.062 -15.372 4.469 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -1.965 -14.750 7.453 1.00 0.00 H new ATOM 0 HZ PHE A 44 -0.129 -16.125 6.510 1.00 0.00 H new ATOM 673 N ALA A 45 0.130 -8.218 3.481 1.00 0.00 N ATOM 674 CA ALA A 45 -0.134 -7.023 2.619 1.00 0.00 C ATOM 675 C ALA A 45 1.086 -6.106 2.596 1.00 0.00 C ATOM 676 O ALA A 45 2.166 -6.477 3.009 1.00 0.00 O ATOM 677 CB ALA A 45 -1.330 -6.252 3.168 1.00 0.00 C ATOM 0 H ALA A 45 0.920 -8.132 4.121 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.345 -7.362 1.605 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -1.522 -5.382 2.540 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.208 -6.897 3.172 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.116 -5.925 4.185 1.00 0.00 H new ATOM 683 N CYS A 46 0.916 -4.906 2.106 1.00 0.00 N ATOM 684 CA CYS A 46 2.064 -3.953 2.045 1.00 0.00 C ATOM 685 C CYS A 46 1.860 -2.824 3.062 1.00 0.00 C ATOM 686 O CYS A 46 0.850 -2.149 3.062 1.00 0.00 O ATOM 687 CB CYS A 46 2.163 -3.356 0.635 1.00 0.00 C ATOM 688 SG CYS A 46 3.593 -4.069 -0.221 1.00 0.00 S ATOM 0 H CYS A 46 0.033 -4.545 1.746 1.00 0.00 H new ATOM 0 HA CYS A 46 2.984 -4.488 2.281 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.250 -3.562 0.076 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.263 -2.272 0.693 1.00 0.00 H new ATOM 693 N TRP A 47 2.819 -2.613 3.922 1.00 0.00 N ATOM 694 CA TRP A 47 2.696 -1.525 4.934 1.00 0.00 C ATOM 695 C TRP A 47 3.741 -0.450 4.625 1.00 0.00 C ATOM 696 O TRP A 47 4.918 -0.630 4.867 1.00 0.00 O ATOM 697 CB TRP A 47 2.948 -2.108 6.330 1.00 0.00 C ATOM 698 CG TRP A 47 2.613 -1.093 7.376 1.00 0.00 C ATOM 699 CD1 TRP A 47 3.353 0.003 7.659 1.00 0.00 C ATOM 700 CD2 TRP A 47 1.477 -1.069 8.287 1.00 0.00 C ATOM 701 NE1 TRP A 47 2.742 0.699 8.688 1.00 0.00 N ATOM 702 CE2 TRP A 47 1.581 0.076 9.109 1.00 0.00 C ATOM 703 CE3 TRP A 47 0.373 -1.925 8.479 1.00 0.00 C ATOM 704 CZ2 TRP A 47 0.632 0.367 10.085 1.00 0.00 C ATOM 705 CZ3 TRP A 47 -0.588 -1.634 9.465 1.00 0.00 C ATOM 706 CH2 TRP A 47 -0.458 -0.488 10.267 1.00 0.00 C ATOM 0 H TRP A 47 3.685 -3.149 3.967 1.00 0.00 H new ATOM 0 HA TRP A 47 1.698 -1.087 4.902 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.344 -3.004 6.474 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.991 -2.409 6.425 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.269 0.288 7.164 1.00 0.00 H new ATOM 0 HE1 TRP A 47 3.104 1.565 9.087 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.264 -2.808 7.867 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 0.738 1.249 10.699 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.430 -2.295 9.606 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -1.198 -0.268 11.022 1.00 0.00 H new ATOM 717 N CYS A 48 3.330 0.665 4.076 1.00 0.00 N ATOM 718 CA CYS A 48 4.320 1.732 3.742 1.00 0.00 C ATOM 719 C CYS A 48 4.141 2.933 4.676 1.00 0.00 C ATOM 720 O CYS A 48 3.116 3.096 5.307 1.00 0.00 O ATOM 721 CB CYS A 48 4.114 2.183 2.293 1.00 0.00 C ATOM 722 SG CYS A 48 5.489 3.252 1.803 1.00 0.00 S ATOM 0 H CYS A 48 2.360 0.881 3.846 1.00 0.00 H new ATOM 0 HA CYS A 48 5.326 1.331 3.866 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.058 1.317 1.634 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.169 2.718 2.197 1.00 0.00 H new ATOM 727 N GLU A 49 5.136 3.781 4.762 1.00 0.00 N ATOM 728 CA GLU A 49 5.027 4.979 5.646 1.00 0.00 C ATOM 729 C GLU A 49 5.083 6.250 4.789 1.00 0.00 C ATOM 730 O GLU A 49 5.532 6.227 3.660 1.00 0.00 O ATOM 731 CB GLU A 49 6.193 4.993 6.641 1.00 0.00 C ATOM 732 CG GLU A 49 6.341 3.610 7.281 1.00 0.00 C ATOM 733 CD GLU A 49 7.656 3.545 8.063 1.00 0.00 C ATOM 734 OE1 GLU A 49 7.817 4.332 8.981 1.00 0.00 O ATOM 735 OE2 GLU A 49 8.479 2.708 7.729 1.00 0.00 O ATOM 0 H GLU A 49 6.018 3.694 4.258 1.00 0.00 H new ATOM 0 HA GLU A 49 4.083 4.941 6.190 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.116 5.269 6.131 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.018 5.744 7.411 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.500 3.414 7.946 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.325 2.838 6.511 1.00 0.00 H new ATOM 742 N GLY A 50 4.634 7.358 5.316 1.00 0.00 N ATOM 743 CA GLY A 50 4.670 8.626 4.530 1.00 0.00 C ATOM 744 C GLY A 50 3.496 8.662 3.548 1.00 0.00 C ATOM 745 O GLY A 50 3.678 8.733 2.349 1.00 0.00 O ATOM 0 H GLY A 50 4.244 7.440 6.255 1.00 0.00 H new ATOM 0 HA2 GLY A 50 4.620 9.483 5.202 1.00 0.00 H new ATOM 0 HA3 GLY A 50 5.612 8.701 3.987 1.00 0.00 H new ATOM 749 N LEU A 51 2.290 8.613 4.048 1.00 0.00 N ATOM 750 CA LEU A 51 1.107 8.642 3.141 1.00 0.00 C ATOM 751 C LEU A 51 0.168 9.795 3.552 1.00 0.00 C ATOM 752 O LEU A 51 -0.498 9.711 4.565 1.00 0.00 O ATOM 753 CB LEU A 51 0.352 7.317 3.259 1.00 0.00 C ATOM 754 CG LEU A 51 0.605 6.463 2.013 1.00 0.00 C ATOM 755 CD1 LEU A 51 0.304 7.280 0.753 1.00 0.00 C ATOM 756 CD2 LEU A 51 2.069 6.015 1.990 1.00 0.00 C ATOM 0 H LEU A 51 2.074 8.554 5.043 1.00 0.00 H new ATOM 0 HA LEU A 51 1.440 8.791 2.114 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.677 6.781 4.151 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.716 7.505 3.372 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.046 5.589 2.039 1.00 0.00 H new ATOM 0 HD11 LEU A 51 0.486 6.667 -0.130 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.739 7.598 0.766 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.950 8.157 0.725 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.250 5.407 1.103 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.717 6.891 1.968 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.284 5.427 2.883 1.00 0.00 H new ATOM 768 N PRO A 52 0.144 10.841 2.751 1.00 0.00 N ATOM 769 CA PRO A 52 -0.707 12.012 3.021 1.00 0.00 C ATOM 770 C PRO A 52 -2.189 11.615 2.995 1.00 0.00 C ATOM 771 O PRO A 52 -2.561 10.596 2.448 1.00 0.00 O ATOM 772 CB PRO A 52 -0.399 12.999 1.885 1.00 0.00 C ATOM 773 CG PRO A 52 0.635 12.317 0.941 1.00 0.00 C ATOM 774 CD PRO A 52 0.958 10.931 1.533 1.00 0.00 C ATOM 0 HA PRO A 52 -0.511 12.442 4.003 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.308 13.252 1.339 1.00 0.00 H new ATOM 0 HB3 PRO A 52 0.002 13.930 2.284 1.00 0.00 H new ATOM 0 HG2 PRO A 52 0.229 12.219 -0.066 1.00 0.00 H new ATOM 0 HG3 PRO A 52 1.539 12.921 0.862 1.00 0.00 H new ATOM 0 HD2 PRO A 52 0.709 10.134 0.832 1.00 0.00 H new ATOM 0 HD3 PRO A 52 2.020 10.836 1.760 1.00 0.00 H new ATOM 782 N GLU A 53 -3.038 12.420 3.578 1.00 0.00 N ATOM 783 CA GLU A 53 -4.494 12.094 3.584 1.00 0.00 C ATOM 784 C GLU A 53 -5.069 12.301 2.183 1.00 0.00 C ATOM 785 O GLU A 53 -6.188 11.923 1.898 1.00 0.00 O ATOM 786 CB GLU A 53 -5.218 13.013 4.571 1.00 0.00 C ATOM 787 CG GLU A 53 -5.143 12.413 5.977 1.00 0.00 C ATOM 788 CD GLU A 53 -5.529 13.474 7.007 1.00 0.00 C ATOM 789 OE1 GLU A 53 -4.781 14.427 7.158 1.00 0.00 O ATOM 790 OE2 GLU A 53 -6.568 13.318 7.627 1.00 0.00 O ATOM 0 H GLU A 53 -2.786 13.288 4.050 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.632 11.055 3.884 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.763 14.004 4.562 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.259 13.137 4.272 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -5.812 11.556 6.054 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.135 12.049 6.175 1.00 0.00 H new ATOM 797 N SER A 54 -4.314 12.894 1.303 1.00 0.00 N ATOM 798 CA SER A 54 -4.818 13.117 -0.079 1.00 0.00 C ATOM 799 C SER A 54 -4.435 11.920 -0.958 1.00 0.00 C ATOM 800 O SER A 54 -4.735 11.880 -2.135 1.00 0.00 O ATOM 801 CB SER A 54 -4.193 14.390 -0.648 1.00 0.00 C ATOM 802 OG SER A 54 -5.170 15.103 -1.401 1.00 0.00 O ATOM 0 H SER A 54 -3.369 13.234 1.481 1.00 0.00 H new ATOM 0 HA SER A 54 -5.903 13.223 -0.061 1.00 0.00 H new ATOM 0 HB2 SER A 54 -3.814 15.015 0.161 1.00 0.00 H new ATOM 0 HB3 SER A 54 -3.342 14.139 -1.281 1.00 0.00 H new ATOM 0 HG SER A 54 -4.770 15.920 -1.765 1.00 0.00 H new ATOM 808 N THR A 55 -3.770 10.942 -0.394 1.00 0.00 N ATOM 809 CA THR A 55 -3.365 9.752 -1.199 1.00 0.00 C ATOM 810 C THR A 55 -4.370 8.608 -0.980 1.00 0.00 C ATOM 811 O THR A 55 -4.604 8.205 0.142 1.00 0.00 O ATOM 812 CB THR A 55 -1.974 9.283 -0.754 1.00 0.00 C ATOM 813 OG1 THR A 55 -1.043 10.343 -0.919 1.00 0.00 O ATOM 814 CG2 THR A 55 -1.544 8.085 -1.601 1.00 0.00 C ATOM 0 H THR A 55 -3.491 10.918 0.587 1.00 0.00 H new ATOM 0 HA THR A 55 -3.346 10.026 -2.254 1.00 0.00 H new ATOM 0 HB THR A 55 -2.007 8.990 0.295 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.197 9.985 -1.261 1.00 0.00 H new ATOM 0 HG21 THR A 55 -0.556 7.752 -1.285 1.00 0.00 H new ATOM 0 HG22 THR A 55 -2.259 7.273 -1.472 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.510 8.375 -2.651 1.00 0.00 H new ATOM 822 N PRO A 56 -4.938 8.115 -2.061 1.00 0.00 N ATOM 823 CA PRO A 56 -5.915 7.022 -1.991 1.00 0.00 C ATOM 824 C PRO A 56 -5.273 5.770 -1.373 1.00 0.00 C ATOM 825 O PRO A 56 -4.435 5.128 -1.977 1.00 0.00 O ATOM 826 CB PRO A 56 -6.317 6.753 -3.450 1.00 0.00 C ATOM 827 CG PRO A 56 -5.547 7.774 -4.343 1.00 0.00 C ATOM 828 CD PRO A 56 -4.655 8.614 -3.415 1.00 0.00 C ATOM 0 HA PRO A 56 -6.773 7.278 -1.370 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -6.068 5.731 -3.734 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -7.393 6.866 -3.578 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -4.944 7.254 -5.088 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -6.245 8.412 -4.886 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.601 8.496 -3.667 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -4.886 9.676 -3.501 1.00 0.00 H new ATOM 836 N THR A 57 -5.664 5.419 -0.178 1.00 0.00 N ATOM 837 CA THR A 57 -5.086 4.208 0.474 1.00 0.00 C ATOM 838 C THR A 57 -5.951 3.816 1.673 1.00 0.00 C ATOM 839 O THR A 57 -6.191 4.617 2.553 1.00 0.00 O ATOM 840 CB THR A 57 -3.661 4.503 0.949 1.00 0.00 C ATOM 841 OG1 THR A 57 -3.361 5.875 0.727 1.00 0.00 O ATOM 842 CG2 THR A 57 -2.680 3.630 0.171 1.00 0.00 C ATOM 0 H THR A 57 -6.360 5.919 0.376 1.00 0.00 H new ATOM 0 HA THR A 57 -5.062 3.389 -0.245 1.00 0.00 H new ATOM 0 HB THR A 57 -3.577 4.285 2.014 1.00 0.00 H new ATOM 0 HG1 THR A 57 -2.449 6.064 1.033 1.00 0.00 H new ATOM 0 HG21 THR A 57 -1.664 3.837 0.506 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.912 2.579 0.344 1.00 0.00 H new ATOM 0 HG23 THR A 57 -2.763 3.850 -0.893 1.00 0.00 H new ATOM 850 N TYR A 58 -6.418 2.579 1.696 1.00 0.00 N ATOM 851 CA TYR A 58 -7.286 2.080 2.825 1.00 0.00 C ATOM 852 C TYR A 58 -7.045 2.904 4.098 1.00 0.00 C ATOM 853 O TYR A 58 -5.957 2.886 4.639 1.00 0.00 O ATOM 854 CB TYR A 58 -6.934 0.614 3.112 1.00 0.00 C ATOM 855 CG TYR A 58 -8.143 -0.265 2.873 1.00 0.00 C ATOM 856 CD1 TYR A 58 -9.194 -0.289 3.800 1.00 0.00 C ATOM 857 CD2 TYR A 58 -8.207 -1.059 1.724 1.00 0.00 C ATOM 858 CE1 TYR A 58 -10.307 -1.110 3.574 1.00 0.00 C ATOM 859 CE2 TYR A 58 -9.320 -1.879 1.498 1.00 0.00 C ATOM 860 CZ TYR A 58 -10.371 -1.905 2.423 1.00 0.00 C ATOM 861 OH TYR A 58 -11.468 -2.714 2.202 1.00 0.00 O ATOM 0 H TYR A 58 -6.231 1.887 0.971 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.332 2.176 2.534 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -6.111 0.297 2.471 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -6.595 0.508 4.142 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.146 0.325 4.688 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -7.397 -1.040 1.010 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -11.117 -1.130 4.289 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -9.368 -2.492 0.610 1.00 0.00 H new ATOM 0 HH TYR A 58 -11.621 -2.801 1.238 1.00 0.00 H new ATOM 871 N PRO A 59 -8.075 3.584 4.562 1.00 0.00 N ATOM 872 CA PRO A 59 -9.426 3.521 3.969 1.00 0.00 C ATOM 873 C PRO A 59 -9.450 4.184 2.582 1.00 0.00 C ATOM 874 O PRO A 59 -8.430 4.508 2.015 1.00 0.00 O ATOM 875 CB PRO A 59 -10.314 4.320 4.936 1.00 0.00 C ATOM 876 CG PRO A 59 -9.381 4.955 6.011 1.00 0.00 C ATOM 877 CD PRO A 59 -7.950 4.462 5.730 1.00 0.00 C ATOM 0 HA PRO A 59 -9.759 2.492 3.836 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -10.865 5.094 4.401 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -11.052 3.670 5.405 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.428 6.043 5.965 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.697 4.664 7.013 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.278 5.296 5.527 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.542 3.925 6.586 1.00 0.00 H new ATOM 885 N LEU A 60 -10.621 4.401 2.050 1.00 0.00 N ATOM 886 CA LEU A 60 -10.738 5.061 0.717 1.00 0.00 C ATOM 887 C LEU A 60 -11.948 6.016 0.759 1.00 0.00 C ATOM 888 O LEU A 60 -12.971 5.685 1.322 1.00 0.00 O ATOM 889 CB LEU A 60 -10.942 4.002 -0.379 1.00 0.00 C ATOM 890 CG LEU A 60 -9.863 4.167 -1.461 1.00 0.00 C ATOM 891 CD1 LEU A 60 -9.108 2.850 -1.640 1.00 0.00 C ATOM 892 CD2 LEU A 60 -10.522 4.554 -2.789 1.00 0.00 C ATOM 0 H LEU A 60 -11.509 4.148 2.484 1.00 0.00 H new ATOM 0 HA LEU A 60 -9.828 5.616 0.491 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -10.889 3.002 0.052 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -11.933 4.107 -0.820 1.00 0.00 H new ATOM 0 HG LEU A 60 -9.167 4.948 -1.156 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -8.344 2.970 -2.408 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -8.636 2.571 -0.698 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -9.806 2.069 -1.942 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -9.756 4.671 -3.555 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -11.220 3.773 -3.090 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -11.060 5.494 -2.668 1.00 0.00 H new ATOM 904 N PRO A 61 -11.791 7.178 0.163 1.00 0.00 N ATOM 905 CA PRO A 61 -12.861 8.191 0.124 1.00 0.00 C ATOM 906 C PRO A 61 -14.109 7.680 -0.609 1.00 0.00 C ATOM 907 O PRO A 61 -15.140 8.322 -0.606 1.00 0.00 O ATOM 908 CB PRO A 61 -12.251 9.384 -0.623 1.00 0.00 C ATOM 909 CG PRO A 61 -10.799 8.988 -1.030 1.00 0.00 C ATOM 910 CD PRO A 61 -10.546 7.561 -0.511 1.00 0.00 C ATOM 0 HA PRO A 61 -13.194 8.451 1.129 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -12.843 9.628 -1.505 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -12.243 10.270 0.011 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -10.680 9.029 -2.113 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -10.078 9.685 -0.603 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -10.313 6.879 -1.329 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -9.700 7.535 0.176 1.00 0.00 H new ATOM 918 N ASN A 62 -14.038 6.538 -1.224 1.00 0.00 N ATOM 919 CA ASN A 62 -15.242 6.008 -1.940 1.00 0.00 C ATOM 920 C ASN A 62 -15.231 4.475 -1.888 1.00 0.00 C ATOM 921 O ASN A 62 -15.509 3.801 -2.860 1.00 0.00 O ATOM 922 CB ASN A 62 -15.248 6.509 -3.403 1.00 0.00 C ATOM 923 CG ASN A 62 -14.421 5.581 -4.303 1.00 0.00 C ATOM 924 OD1 ASN A 62 -14.967 4.875 -5.127 1.00 0.00 O ATOM 925 ND2 ASN A 62 -13.125 5.552 -4.179 1.00 0.00 N ATOM 0 H ASN A 62 -13.208 5.947 -1.266 1.00 0.00 H new ATOM 0 HA ASN A 62 -16.148 6.369 -1.453 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -16.273 6.559 -3.770 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -14.843 7.520 -3.447 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -12.569 4.937 -4.773 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -12.665 6.144 -3.487 1.00 0.00 H new ATOM 932 N LYS A 63 -14.913 3.925 -0.750 1.00 0.00 N ATOM 933 CA LYS A 63 -14.876 2.444 -0.616 1.00 0.00 C ATOM 934 C LYS A 63 -16.076 1.822 -1.334 1.00 0.00 C ATOM 935 O LYS A 63 -17.159 2.371 -1.348 1.00 0.00 O ATOM 936 CB LYS A 63 -14.920 2.067 0.863 1.00 0.00 C ATOM 937 CG LYS A 63 -13.587 2.426 1.520 1.00 0.00 C ATOM 938 CD LYS A 63 -13.147 1.284 2.431 1.00 0.00 C ATOM 939 CE LYS A 63 -12.525 0.172 1.587 1.00 0.00 C ATOM 940 NZ LYS A 63 -13.268 -1.100 1.814 1.00 0.00 N ATOM 0 H LYS A 63 -14.676 4.441 0.097 1.00 0.00 H new ATOM 0 HA LYS A 63 -13.957 2.068 -1.065 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -15.736 2.593 1.359 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -15.116 1.000 0.972 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -12.831 2.609 0.757 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -13.689 3.346 2.095 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -12.426 1.646 3.164 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -14.001 0.899 2.988 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -12.558 0.441 0.531 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -11.475 0.044 1.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -12.608 -1.833 2.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -14.005 -0.948 2.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -13.710 -1.408 0.924 1.00 0.00 H new ATOM 954 N SER A 64 -15.889 0.677 -1.925 1.00 0.00 N ATOM 955 CA SER A 64 -17.015 0.015 -2.638 1.00 0.00 C ATOM 956 C SER A 64 -16.694 -1.469 -2.825 1.00 0.00 C ATOM 957 O SER A 64 -17.217 -2.121 -3.706 1.00 0.00 O ATOM 958 CB SER A 64 -17.211 0.673 -4.002 1.00 0.00 C ATOM 959 OG SER A 64 -18.276 0.024 -4.686 1.00 0.00 O ATOM 0 H SER A 64 -15.004 0.170 -1.945 1.00 0.00 H new ATOM 0 HA SER A 64 -17.929 0.118 -2.053 1.00 0.00 H new ATOM 0 HB2 SER A 64 -17.434 1.733 -3.879 1.00 0.00 H new ATOM 0 HB3 SER A 64 -16.293 0.606 -4.586 1.00 0.00 H new ATOM 0 HG SER A 64 -18.235 -0.940 -4.515 1.00 0.00 H new ATOM 965 N CYS A 65 -15.835 -2.008 -2.000 1.00 0.00 N ATOM 966 CA CYS A 65 -15.482 -3.449 -2.127 1.00 0.00 C ATOM 967 C CYS A 65 -16.608 -4.300 -1.538 1.00 0.00 C ATOM 968 O CYS A 65 -17.166 -3.893 -0.533 1.00 0.00 O ATOM 969 CB CYS A 65 -14.181 -3.728 -1.368 1.00 0.00 C ATOM 970 SG CYS A 65 -13.564 -5.370 -1.820 1.00 0.00 S ATOM 971 OXT CYS A 65 -16.891 -5.344 -2.101 1.00 0.00 O ATOM 0 H CYS A 65 -15.364 -1.511 -1.244 1.00 0.00 H new ATOM 0 HA CYS A 65 -15.347 -3.699 -3.179 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -13.437 -2.969 -1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -14.355 -3.676 -0.293 1.00 0.00 H new