USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 420 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 8 TYR OH : rot 15:sc= -0.526 USER MOD Set 1.2: A 11 TYR OH : rot 49:sc= -0.973 USER MOD Single : A 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.892 X(o=-0.89,f=-0.83) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.077) USER MOD Single : A 20 ASN : amide:sc= -1.25! K(o=-1.3!,f=0.14) USER MOD Single : A 21 GLN : amide:sc= -1.62 K(o=-1.6,f=-6.3!) USER MOD Single : A 23 ASN : amide:sc= 0.36 K(o=0.36,f=-5.2!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HE2:sc= -0.0994 X(o=-0.099,f=-0.38) USER MOD Single : A 34 SER OG : rot 180:sc= -0.168 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.307 X(o=-0.31,f=-0.31) USER MOD Single : A 46 GLN : amide:sc= -1.71 K(o=-1.7,f=-5.5!) USER MOD Single : A 51 TYR OH : rot 21:sc= -0.571 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 9.054 -3.591 -4.184 1.00 0.00 N ATOM 2 CA GLN A 1 8.270 -2.644 -3.400 1.00 0.00 C ATOM 3 C GLN A 1 8.248 -1.272 -4.066 1.00 0.00 C ATOM 4 O GLN A 1 8.941 -0.351 -3.634 1.00 0.00 O ATOM 5 CB GLN A 1 8.837 -2.528 -1.984 1.00 0.00 C ATOM 6 CG GLN A 1 8.034 -1.607 -1.080 1.00 0.00 C ATOM 7 CD GLN A 1 7.687 -2.249 0.248 1.00 0.00 C ATOM 8 OE1 GLN A 1 8.197 -1.850 1.296 1.00 0.00 O ATOM 9 NE2 GLN A 1 6.815 -3.250 0.212 1.00 0.00 N ATOM 0 H1 GLN A 1 9.054 -4.517 -3.711 1.00 0.00 H new ATOM 0 H2 GLN A 1 8.637 -3.687 -5.132 1.00 0.00 H new ATOM 0 H3 GLN A 1 10.031 -3.246 -4.269 1.00 0.00 H new ATOM 0 HA GLN A 1 7.247 -3.017 -3.344 1.00 0.00 H new ATOM 0 HB2 GLN A 1 8.876 -3.520 -1.535 1.00 0.00 H new ATOM 0 HB3 GLN A 1 9.863 -2.163 -2.041 1.00 0.00 H new ATOM 0 HG2 GLN A 1 8.603 -0.695 -0.900 1.00 0.00 H new ATOM 0 HG3 GLN A 1 7.115 -1.315 -1.589 1.00 0.00 H new ATOM 0 HE21 GLN A 1 6.417 -3.548 -0.679 1.00 0.00 H new ATOM 0 HE22 GLN A 1 6.543 -3.721 1.075 1.00 0.00 H new ATOM 18 N ASP A 2 7.448 -1.144 -5.118 1.00 0.00 N ATOM 19 CA ASP A 2 7.335 0.116 -5.844 1.00 0.00 C ATOM 20 C ASP A 2 6.426 1.091 -5.102 1.00 0.00 C ATOM 21 O ASP A 2 5.222 0.863 -4.979 1.00 0.00 O ATOM 22 CB ASP A 2 6.797 -0.130 -7.255 1.00 0.00 C ATOM 23 CG ASP A 2 6.901 1.100 -8.136 1.00 0.00 C ATOM 24 OD1 ASP A 2 8.035 1.564 -8.375 1.00 0.00 O ATOM 25 OD2 ASP A 2 5.848 1.598 -8.586 1.00 0.00 O ATOM 0 H ASP A 2 6.868 -1.897 -5.488 1.00 0.00 H new ATOM 0 HA ASP A 2 8.329 0.557 -5.915 1.00 0.00 H new ATOM 0 HB2 ASP A 2 7.350 -0.950 -7.714 1.00 0.00 H new ATOM 0 HB3 ASP A 2 5.755 -0.443 -7.194 1.00 0.00 H new ATOM 30 N LYS A 3 7.010 2.177 -4.608 1.00 0.00 N ATOM 31 CA LYS A 3 6.254 3.188 -3.878 1.00 0.00 C ATOM 32 C LYS A 3 6.651 4.591 -4.323 1.00 0.00 C ATOM 33 O LYS A 3 5.912 5.256 -5.049 1.00 0.00 O ATOM 34 CB LYS A 3 6.481 3.035 -2.372 1.00 0.00 C ATOM 35 CG LYS A 3 5.320 2.377 -1.645 1.00 0.00 C ATOM 36 CD LYS A 3 5.796 1.581 -0.441 1.00 0.00 C ATOM 37 CE LYS A 3 4.874 1.774 0.753 1.00 0.00 C ATOM 38 NZ LYS A 3 5.568 1.494 2.040 1.00 0.00 N ATOM 0 H LYS A 3 8.005 2.380 -4.700 1.00 0.00 H new ATOM 0 HA LYS A 3 5.196 3.043 -4.096 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.383 2.445 -2.207 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.660 4.019 -1.938 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.613 3.140 -1.321 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.787 1.718 -2.330 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.843 0.523 -0.698 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.807 1.890 -0.175 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.497 2.797 0.759 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.011 1.116 0.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.906 1.637 2.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.906 0.511 2.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.377 2.139 2.146 1.00 0.00 H new ATOM 52 N CYS A 4 7.823 5.037 -3.883 1.00 0.00 N ATOM 53 CA CYS A 4 8.320 6.361 -4.236 1.00 0.00 C ATOM 54 C CYS A 4 8.295 6.566 -5.748 1.00 0.00 C ATOM 55 O CYS A 4 8.101 7.681 -6.232 1.00 0.00 O ATOM 56 CB CYS A 4 9.743 6.552 -3.709 1.00 0.00 C ATOM 57 SG CYS A 4 9.833 6.917 -1.926 1.00 0.00 S ATOM 0 H CYS A 4 8.447 4.500 -3.281 1.00 0.00 H new ATOM 0 HA CYS A 4 7.666 7.101 -3.775 1.00 0.00 H new ATOM 0 HB2 CYS A 4 10.319 5.650 -3.914 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.217 7.365 -4.260 1.00 0.00 H new ATOM 62 N LYS A 5 8.492 5.481 -6.490 1.00 0.00 N ATOM 63 CA LYS A 5 8.490 5.539 -7.947 1.00 0.00 C ATOM 64 C LYS A 5 7.091 5.291 -8.500 1.00 0.00 C ATOM 65 O LYS A 5 6.342 4.466 -7.975 1.00 0.00 O ATOM 66 CB LYS A 5 9.467 4.510 -8.520 1.00 0.00 C ATOM 67 CG LYS A 5 10.926 4.855 -8.278 1.00 0.00 C ATOM 68 CD LYS A 5 11.839 4.141 -9.260 1.00 0.00 C ATOM 69 CE LYS A 5 12.973 3.423 -8.546 1.00 0.00 C ATOM 70 NZ LYS A 5 14.013 2.943 -9.498 1.00 0.00 N ATOM 0 H LYS A 5 8.655 4.550 -6.106 1.00 0.00 H new ATOM 0 HA LYS A 5 8.807 6.538 -8.246 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.255 3.536 -8.080 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.297 4.419 -9.593 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.066 5.932 -8.368 1.00 0.00 H new ATOM 0 HG3 LYS A 5 11.201 4.582 -7.259 1.00 0.00 H new ATOM 0 HD2 LYS A 5 11.260 3.422 -9.840 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.251 4.862 -9.966 1.00 0.00 H new ATOM 0 HE2 LYS A 5 13.429 4.096 -7.820 1.00 0.00 H new ATOM 0 HE3 LYS A 5 12.573 2.576 -7.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 14.768 2.459 -8.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.584 2.281 -10.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 14.414 3.753 -10.012 1.00 0.00 H new ATOM 84 N LYS A 6 6.744 6.007 -9.564 1.00 0.00 N ATOM 85 CA LYS A 6 5.435 5.863 -10.191 1.00 0.00 C ATOM 86 C LYS A 6 5.575 5.577 -11.682 1.00 0.00 C ATOM 87 O LYS A 6 6.410 6.172 -12.363 1.00 0.00 O ATOM 88 CB LYS A 6 4.603 7.130 -9.980 1.00 0.00 C ATOM 89 CG LYS A 6 3.742 7.091 -8.729 1.00 0.00 C ATOM 90 CD LYS A 6 4.234 8.078 -7.683 1.00 0.00 C ATOM 91 CE LYS A 6 3.229 8.238 -6.552 1.00 0.00 C ATOM 92 NZ LYS A 6 3.880 8.688 -5.291 1.00 0.00 N ATOM 0 H LYS A 6 7.352 6.694 -10.011 1.00 0.00 H new ATOM 0 HA LYS A 6 4.927 5.020 -9.723 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.272 7.989 -9.924 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.961 7.282 -10.848 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.709 7.321 -8.990 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.749 6.084 -8.312 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.187 7.737 -7.279 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.414 9.046 -8.151 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.466 8.959 -6.844 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.722 7.289 -6.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.162 8.785 -4.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.591 7.988 -4.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.343 9.606 -5.448 1.00 0.00 H new ATOM 106 N VAL A 7 4.751 4.663 -12.185 1.00 0.00 N ATOM 107 CA VAL A 7 4.781 4.299 -13.596 1.00 0.00 C ATOM 108 C VAL A 7 4.055 5.336 -14.446 1.00 0.00 C ATOM 109 O VAL A 7 2.973 5.800 -14.087 1.00 0.00 O ATOM 110 CB VAL A 7 4.143 2.918 -13.835 1.00 0.00 C ATOM 111 CG1 VAL A 7 2.733 2.876 -13.266 1.00 0.00 C ATOM 112 CG2 VAL A 7 4.138 2.582 -15.318 1.00 0.00 C ATOM 0 H VAL A 7 4.054 4.161 -11.635 1.00 0.00 H new ATOM 0 HA VAL A 7 5.830 4.261 -13.890 1.00 0.00 H new ATOM 0 HB VAL A 7 4.741 2.167 -13.318 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.298 1.893 -13.444 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.767 3.069 -12.194 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.122 3.637 -13.752 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.683 1.603 -15.468 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.565 3.335 -15.860 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.162 2.568 -15.691 1.00 0.00 H new ATOM 122 N TYR A 8 4.657 5.695 -15.575 1.00 0.00 N ATOM 123 CA TYR A 8 4.069 6.678 -16.476 1.00 0.00 C ATOM 124 C TYR A 8 2.871 6.091 -17.216 1.00 0.00 C ATOM 125 O TYR A 8 2.884 4.927 -17.615 1.00 0.00 O ATOM 126 CB TYR A 8 5.113 7.170 -17.480 1.00 0.00 C ATOM 127 CG TYR A 8 5.085 8.665 -17.700 1.00 0.00 C ATOM 128 CD1 TYR A 8 3.960 9.289 -18.225 1.00 0.00 C ATOM 129 CD2 TYR A 8 6.184 9.454 -17.384 1.00 0.00 C ATOM 130 CE1 TYR A 8 3.930 10.655 -18.428 1.00 0.00 C ATOM 131 CE2 TYR A 8 6.162 10.821 -17.583 1.00 0.00 C ATOM 132 CZ TYR A 8 5.033 11.417 -18.105 1.00 0.00 C ATOM 133 OH TYR A 8 5.008 12.778 -18.305 1.00 0.00 O ATOM 0 H TYR A 8 5.552 5.319 -15.887 1.00 0.00 H new ATOM 0 HA TYR A 8 3.725 7.522 -15.878 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.104 6.881 -17.131 1.00 0.00 H new ATOM 0 HB3 TYR A 8 4.952 6.668 -18.434 1.00 0.00 H new ATOM 0 HD1 TYR A 8 3.094 8.696 -18.479 1.00 0.00 H new ATOM 0 HD2 TYR A 8 7.070 8.991 -16.976 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.047 11.124 -18.838 1.00 0.00 H new ATOM 0 HE2 TYR A 8 7.025 11.420 -17.331 1.00 0.00 H new ATOM 0 HH TYR A 8 4.084 13.071 -18.448 1.00 0.00 H new ATOM 143 N GLU A 9 1.837 6.907 -17.396 1.00 0.00 N ATOM 144 CA GLU A 9 0.631 6.469 -18.089 1.00 0.00 C ATOM 145 C GLU A 9 0.982 5.685 -19.350 1.00 0.00 C ATOM 146 O GLU A 9 0.543 4.551 -19.531 1.00 0.00 O ATOM 147 CB GLU A 9 -0.243 7.672 -18.449 1.00 0.00 C ATOM 148 CG GLU A 9 -1.168 8.111 -17.327 1.00 0.00 C ATOM 149 CD GLU A 9 -2.601 7.664 -17.544 1.00 0.00 C ATOM 150 OE1 GLU A 9 -3.262 8.214 -18.450 1.00 0.00 O ATOM 151 OE2 GLU A 9 -3.061 6.766 -16.809 1.00 0.00 O ATOM 0 H GLU A 9 1.810 7.874 -17.072 1.00 0.00 H new ATOM 0 HA GLU A 9 0.075 5.814 -17.418 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.400 8.507 -18.726 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.841 7.426 -19.326 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.804 7.707 -16.382 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.139 9.197 -17.241 1.00 0.00 H new ATOM 158 N ASN A 10 1.776 6.301 -20.220 1.00 0.00 N ATOM 159 CA ASN A 10 2.186 5.662 -21.465 1.00 0.00 C ATOM 160 C ASN A 10 3.237 6.500 -22.187 1.00 0.00 C ATOM 161 O ASN A 10 2.954 7.606 -22.648 1.00 0.00 O ATOM 162 CB ASN A 10 0.975 5.448 -22.376 1.00 0.00 C ATOM 163 CG ASN A 10 0.123 6.696 -22.507 1.00 0.00 C ATOM 164 OD1 ASN A 10 0.425 7.587 -23.301 1.00 0.00 O ATOM 165 ND2 ASN A 10 -0.948 6.765 -21.725 1.00 0.00 N ATOM 0 H ASN A 10 2.148 7.241 -20.086 1.00 0.00 H new ATOM 0 HA ASN A 10 2.624 4.694 -21.220 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.317 5.139 -23.364 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.366 4.635 -21.981 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.559 7.581 -21.768 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.160 6.002 -21.082 1.00 0.00 H new ATOM 172 N TYR A 11 4.449 5.966 -22.281 1.00 0.00 N ATOM 173 CA TYR A 11 5.543 6.665 -22.944 1.00 0.00 C ATOM 174 C TYR A 11 6.135 5.813 -24.063 1.00 0.00 C ATOM 175 O TYR A 11 5.979 4.593 -24.098 1.00 0.00 O ATOM 176 CB TYR A 11 6.632 7.028 -21.933 1.00 0.00 C ATOM 177 CG TYR A 11 6.697 8.505 -21.617 1.00 0.00 C ATOM 178 CD1 TYR A 11 5.537 9.247 -21.431 1.00 0.00 C ATOM 179 CD2 TYR A 11 7.918 9.158 -21.504 1.00 0.00 C ATOM 180 CE1 TYR A 11 5.591 10.597 -21.142 1.00 0.00 C ATOM 181 CE2 TYR A 11 7.982 10.507 -21.214 1.00 0.00 C ATOM 182 CZ TYR A 11 6.816 11.222 -21.034 1.00 0.00 C ATOM 183 OH TYR A 11 6.875 12.567 -20.747 1.00 0.00 O ATOM 0 H TYR A 11 4.699 5.051 -21.906 1.00 0.00 H new ATOM 0 HA TYR A 11 5.144 7.580 -23.381 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.458 6.475 -21.010 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.598 6.705 -22.321 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.577 8.760 -21.514 1.00 0.00 H new ATOM 0 HD2 TYR A 11 8.833 8.601 -21.645 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.680 11.159 -21.002 1.00 0.00 H new ATOM 0 HE2 TYR A 11 8.940 10.999 -21.129 1.00 0.00 H new ATOM 0 HH TYR A 11 6.295 12.764 -19.982 1.00 0.00 H new ATOM 193 N PRO A 12 6.833 6.472 -25.001 1.00 0.00 N ATOM 194 CA PRO A 12 7.464 5.796 -26.138 1.00 0.00 C ATOM 195 C PRO A 12 8.653 4.939 -25.716 1.00 0.00 C ATOM 196 O PRO A 12 9.576 5.420 -25.060 1.00 0.00 O ATOM 197 CB PRO A 12 7.928 6.954 -27.026 1.00 0.00 C ATOM 198 CG PRO A 12 8.103 8.101 -26.091 1.00 0.00 C ATOM 199 CD PRO A 12 7.059 7.927 -25.022 1.00 0.00 C ATOM 0 HA PRO A 12 6.780 5.108 -26.634 1.00 0.00 H new ATOM 0 HB2 PRO A 12 8.861 6.713 -27.536 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.192 7.181 -27.798 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.105 8.105 -25.661 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.975 9.051 -26.610 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.407 8.294 -24.056 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.146 8.472 -25.259 1.00 0.00 H new ATOM 207 N VAL A 13 8.623 3.666 -26.098 1.00 0.00 N ATOM 208 CA VAL A 13 9.699 2.742 -25.760 1.00 0.00 C ATOM 209 C VAL A 13 10.988 3.110 -26.486 1.00 0.00 C ATOM 210 O VAL A 13 12.085 2.796 -26.023 1.00 0.00 O ATOM 211 CB VAL A 13 9.322 1.290 -26.111 1.00 0.00 C ATOM 212 CG1 VAL A 13 10.514 0.366 -25.911 1.00 0.00 C ATOM 213 CG2 VAL A 13 8.136 0.831 -25.276 1.00 0.00 C ATOM 0 H VAL A 13 7.866 3.251 -26.641 1.00 0.00 H new ATOM 0 HA VAL A 13 9.857 2.819 -24.684 1.00 0.00 H new ATOM 0 HB VAL A 13 9.034 1.251 -27.162 1.00 0.00 H new ATOM 0 HG11 VAL A 13 10.229 -0.655 -26.164 1.00 0.00 H new ATOM 0 HG12 VAL A 13 11.333 0.684 -26.556 1.00 0.00 H new ATOM 0 HG13 VAL A 13 10.835 0.406 -24.870 1.00 0.00 H new ATOM 0 HG21 VAL A 13 7.883 -0.197 -25.537 1.00 0.00 H new ATOM 0 HG22 VAL A 13 8.394 0.884 -24.218 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.280 1.476 -25.474 1.00 0.00 H new ATOM 223 N SER A 14 10.848 3.778 -27.626 1.00 0.00 N ATOM 224 CA SER A 14 12.002 4.187 -28.419 1.00 0.00 C ATOM 225 C SER A 14 12.861 5.187 -27.651 1.00 0.00 C ATOM 226 O SER A 14 14.068 4.997 -27.497 1.00 0.00 O ATOM 227 CB SER A 14 11.545 4.801 -29.744 1.00 0.00 C ATOM 228 OG SER A 14 12.058 4.073 -30.847 1.00 0.00 O ATOM 0 H SER A 14 9.947 4.048 -28.022 1.00 0.00 H new ATOM 0 HA SER A 14 12.603 3.301 -28.626 1.00 0.00 H new ATOM 0 HB2 SER A 14 10.456 4.813 -29.787 1.00 0.00 H new ATOM 0 HB3 SER A 14 11.877 5.837 -29.802 1.00 0.00 H new ATOM 0 HG SER A 14 11.750 4.484 -31.682 1.00 0.00 H new ATOM 234 N LYS A 15 12.231 6.254 -27.172 1.00 0.00 N ATOM 235 CA LYS A 15 12.934 7.286 -26.419 1.00 0.00 C ATOM 236 C LYS A 15 13.391 6.754 -25.065 1.00 0.00 C ATOM 237 O LYS A 15 14.360 7.248 -24.487 1.00 0.00 O ATOM 238 CB LYS A 15 12.034 8.507 -26.223 1.00 0.00 C ATOM 239 CG LYS A 15 11.948 9.403 -27.446 1.00 0.00 C ATOM 240 CD LYS A 15 11.118 10.646 -27.171 1.00 0.00 C ATOM 241 CE LYS A 15 11.418 11.750 -28.172 1.00 0.00 C ATOM 242 NZ LYS A 15 10.851 13.058 -27.743 1.00 0.00 N ATOM 0 H LYS A 15 11.233 6.427 -27.292 1.00 0.00 H new ATOM 0 HA LYS A 15 13.814 7.581 -26.990 1.00 0.00 H new ATOM 0 HB2 LYS A 15 11.032 8.170 -25.959 1.00 0.00 H new ATOM 0 HB3 LYS A 15 12.406 9.091 -25.381 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.952 9.696 -27.755 1.00 0.00 H new ATOM 0 HG3 LYS A 15 11.509 8.847 -28.275 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.058 10.394 -27.213 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.321 11.004 -26.162 1.00 0.00 H new ATOM 0 HE2 LYS A 15 12.497 11.845 -28.295 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.009 11.479 -29.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.077 13.784 -28.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.818 12.975 -27.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.260 13.330 -26.826 1.00 0.00 H new ATOM 256 N CYS A 16 12.688 5.744 -24.563 1.00 0.00 N ATOM 257 CA CYS A 16 13.021 5.144 -23.277 1.00 0.00 C ATOM 258 C CYS A 16 14.430 4.559 -23.298 1.00 0.00 C ATOM 259 O CYS A 16 15.069 4.416 -22.256 1.00 0.00 O ATOM 260 CB CYS A 16 12.009 4.053 -22.921 1.00 0.00 C ATOM 261 SG CYS A 16 11.329 4.190 -21.237 1.00 0.00 S ATOM 0 H CYS A 16 11.883 5.324 -25.028 1.00 0.00 H new ATOM 0 HA CYS A 16 12.983 5.926 -22.519 1.00 0.00 H new ATOM 0 HB2 CYS A 16 11.188 4.087 -23.637 1.00 0.00 H new ATOM 0 HB3 CYS A 16 12.487 3.079 -23.030 1.00 0.00 H new ATOM 266 N GLN A 17 14.907 4.223 -24.492 1.00 0.00 N ATOM 267 CA GLN A 17 16.240 3.653 -24.649 1.00 0.00 C ATOM 268 C GLN A 17 17.299 4.569 -24.044 1.00 0.00 C ATOM 269 O GLN A 17 18.388 4.122 -23.681 1.00 0.00 O ATOM 270 CB GLN A 17 16.544 3.411 -26.129 1.00 0.00 C ATOM 271 CG GLN A 17 16.096 2.046 -26.626 1.00 0.00 C ATOM 272 CD GLN A 17 16.949 1.532 -27.769 1.00 0.00 C ATOM 273 OE1 GLN A 17 17.348 2.293 -28.651 1.00 0.00 O ATOM 274 NE2 GLN A 17 17.235 0.236 -27.760 1.00 0.00 N ATOM 0 H GLN A 17 14.391 4.335 -25.364 1.00 0.00 H new ATOM 0 HA GLN A 17 16.264 2.700 -24.120 1.00 0.00 H new ATOM 0 HB2 GLN A 17 16.055 4.183 -26.723 1.00 0.00 H new ATOM 0 HB3 GLN A 17 17.617 3.514 -26.293 1.00 0.00 H new ATOM 0 HG2 GLN A 17 16.132 1.334 -25.802 1.00 0.00 H new ATOM 0 HG3 GLN A 17 15.057 2.105 -26.951 1.00 0.00 H new ATOM 0 HE21 GLN A 17 16.884 -0.359 -27.009 1.00 0.00 H new ATOM 0 HE22 GLN A 17 17.806 -0.165 -28.504 1.00 0.00 H new ATOM 283 N LEU A 18 16.973 5.852 -23.939 1.00 0.00 N ATOM 284 CA LEU A 18 17.896 6.833 -23.378 1.00 0.00 C ATOM 285 C LEU A 18 17.511 7.186 -21.945 1.00 0.00 C ATOM 286 O LEU A 18 16.360 7.520 -21.666 1.00 0.00 O ATOM 287 CB LEU A 18 17.914 8.097 -24.240 1.00 0.00 C ATOM 288 CG LEU A 18 18.231 7.894 -25.722 1.00 0.00 C ATOM 289 CD1 LEU A 18 18.279 9.231 -26.445 1.00 0.00 C ATOM 290 CD2 LEU A 18 19.546 7.147 -25.890 1.00 0.00 C ATOM 0 H LEU A 18 16.076 6.238 -24.235 1.00 0.00 H new ATOM 0 HA LEU A 18 18.893 6.393 -23.368 1.00 0.00 H new ATOM 0 HB2 LEU A 18 16.941 8.581 -24.160 1.00 0.00 H new ATOM 0 HB3 LEU A 18 18.648 8.787 -23.823 1.00 0.00 H new ATOM 0 HG LEU A 18 17.437 7.293 -26.164 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.506 9.067 -27.498 1.00 0.00 H new ATOM 0 HD12 LEU A 18 17.313 9.728 -26.355 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.052 9.857 -26.001 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.755 7.012 -26.951 1.00 0.00 H new ATOM 0 HD22 LEU A 18 20.352 7.721 -25.432 1.00 0.00 H new ATOM 0 HD23 LEU A 18 19.475 6.172 -25.407 1.00 0.00 H new ATOM 302 N ALA A 19 18.483 7.111 -21.042 1.00 0.00 N ATOM 303 CA ALA A 19 18.247 7.427 -19.638 1.00 0.00 C ATOM 304 C ALA A 19 17.967 8.914 -19.450 1.00 0.00 C ATOM 305 O ALA A 19 16.999 9.295 -18.793 1.00 0.00 O ATOM 306 CB ALA A 19 19.438 7.000 -18.794 1.00 0.00 C ATOM 0 H ALA A 19 19.441 6.834 -21.257 1.00 0.00 H new ATOM 0 HA ALA A 19 17.367 6.875 -19.309 1.00 0.00 H new ATOM 0 HB1 ALA A 19 19.248 7.242 -17.748 1.00 0.00 H new ATOM 0 HB2 ALA A 19 19.590 5.925 -18.896 1.00 0.00 H new ATOM 0 HB3 ALA A 19 20.331 7.526 -19.132 1.00 0.00 H new ATOM 312 N ASN A 20 18.822 9.750 -20.030 1.00 0.00 N ATOM 313 CA ASN A 20 18.668 11.197 -19.924 1.00 0.00 C ATOM 314 C ASN A 20 17.291 11.634 -20.414 1.00 0.00 C ATOM 315 O ASN A 20 16.810 12.710 -20.062 1.00 0.00 O ATOM 316 CB ASN A 20 19.758 11.907 -20.729 1.00 0.00 C ATOM 317 CG ASN A 20 19.952 11.298 -22.104 1.00 0.00 C ATOM 318 OD1 ASN A 20 19.372 11.759 -23.087 1.00 0.00 O ATOM 319 ND2 ASN A 20 20.770 10.255 -22.178 1.00 0.00 N ATOM 0 H ASN A 20 19.628 9.451 -20.578 1.00 0.00 H new ATOM 0 HA ASN A 20 18.765 11.472 -18.874 1.00 0.00 H new ATOM 0 HB2 ASN A 20 19.499 12.961 -20.835 1.00 0.00 H new ATOM 0 HB3 ASN A 20 20.698 11.863 -20.179 1.00 0.00 H new ATOM 0 HD21 ASN A 20 20.939 9.802 -23.076 1.00 0.00 H new ATOM 0 HD22 ASN A 20 21.230 9.907 -21.337 1.00 0.00 H new ATOM 326 N GLN A 21 16.664 10.791 -21.228 1.00 0.00 N ATOM 327 CA GLN A 21 15.343 11.091 -21.768 1.00 0.00 C ATOM 328 C GLN A 21 14.265 10.903 -20.705 1.00 0.00 C ATOM 329 O GLN A 21 13.577 11.851 -20.328 1.00 0.00 O ATOM 330 CB GLN A 21 15.047 10.199 -22.975 1.00 0.00 C ATOM 331 CG GLN A 21 15.385 10.848 -24.307 1.00 0.00 C ATOM 332 CD GLN A 21 14.198 11.557 -24.929 1.00 0.00 C ATOM 333 OE1 GLN A 21 13.723 11.176 -25.999 1.00 0.00 O ATOM 334 NE2 GLN A 21 13.711 12.595 -24.260 1.00 0.00 N ATOM 0 H GLN A 21 17.049 9.895 -21.528 1.00 0.00 H new ATOM 0 HA GLN A 21 15.336 12.134 -22.086 1.00 0.00 H new ATOM 0 HB2 GLN A 21 15.612 9.272 -22.878 1.00 0.00 H new ATOM 0 HB3 GLN A 21 13.990 9.931 -22.968 1.00 0.00 H new ATOM 0 HG2 GLN A 21 16.196 11.562 -24.163 1.00 0.00 H new ATOM 0 HG3 GLN A 21 15.750 10.086 -24.996 1.00 0.00 H new ATOM 0 HE21 GLN A 21 14.135 12.877 -23.376 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.912 13.111 -24.630 1.00 0.00 H new ATOM 343 N CYS A 22 14.125 9.672 -20.224 1.00 0.00 N ATOM 344 CA CYS A 22 13.131 9.357 -19.205 1.00 0.00 C ATOM 345 C CYS A 22 13.227 10.330 -18.033 1.00 0.00 C ATOM 346 O CYS A 22 12.213 10.817 -17.533 1.00 0.00 O ATOM 347 CB CYS A 22 13.316 7.923 -18.707 1.00 0.00 C ATOM 348 SG CYS A 22 11.774 7.119 -18.164 1.00 0.00 S ATOM 0 H CYS A 22 14.688 8.876 -20.524 1.00 0.00 H new ATOM 0 HA CYS A 22 12.143 9.453 -19.655 1.00 0.00 H new ATOM 0 HB2 CYS A 22 13.762 7.328 -19.504 1.00 0.00 H new ATOM 0 HB3 CYS A 22 14.023 7.926 -17.877 1.00 0.00 H new ATOM 353 N ASN A 23 14.452 10.609 -17.602 1.00 0.00 N ATOM 354 CA ASN A 23 14.681 11.524 -16.489 1.00 0.00 C ATOM 355 C ASN A 23 14.263 12.944 -16.858 1.00 0.00 C ATOM 356 O ASN A 23 13.470 13.571 -16.155 1.00 0.00 O ATOM 357 CB ASN A 23 16.155 11.504 -16.080 1.00 0.00 C ATOM 358 CG ASN A 23 16.374 12.044 -14.680 1.00 0.00 C ATOM 359 OD1 ASN A 23 16.213 11.325 -13.693 1.00 0.00 O ATOM 360 ND2 ASN A 23 16.743 13.316 -14.588 1.00 0.00 N ATOM 0 H ASN A 23 15.302 10.215 -18.006 1.00 0.00 H new ATOM 0 HA ASN A 23 14.073 11.192 -15.647 1.00 0.00 H new ATOM 0 HB2 ASN A 23 16.531 10.482 -16.135 1.00 0.00 H new ATOM 0 HB3 ASN A 23 16.734 12.095 -16.789 1.00 0.00 H new ATOM 0 HD21 ASN A 23 16.905 13.735 -13.672 1.00 0.00 H new ATOM 0 HD22 ASN A 23 16.864 13.874 -15.433 1.00 0.00 H new ATOM 367 N TYR A 24 14.803 13.445 -17.963 1.00 0.00 N ATOM 368 CA TYR A 24 14.488 14.792 -18.425 1.00 0.00 C ATOM 369 C TYR A 24 12.981 14.976 -18.581 1.00 0.00 C ATOM 370 O TYR A 24 12.415 15.968 -18.122 1.00 0.00 O ATOM 371 CB TYR A 24 15.188 15.075 -19.755 1.00 0.00 C ATOM 372 CG TYR A 24 14.954 16.474 -20.278 1.00 0.00 C ATOM 373 CD1 TYR A 24 15.378 17.585 -19.560 1.00 0.00 C ATOM 374 CD2 TYR A 24 14.308 16.685 -21.490 1.00 0.00 C ATOM 375 CE1 TYR A 24 15.165 18.866 -20.033 1.00 0.00 C ATOM 376 CE2 TYR A 24 14.092 17.961 -21.972 1.00 0.00 C ATOM 377 CZ TYR A 24 14.522 19.048 -21.240 1.00 0.00 C ATOM 378 OH TYR A 24 14.309 20.322 -21.715 1.00 0.00 O ATOM 0 H TYR A 24 15.461 12.939 -18.556 1.00 0.00 H new ATOM 0 HA TYR A 24 14.847 15.498 -17.676 1.00 0.00 H new ATOM 0 HB2 TYR A 24 16.259 14.917 -19.633 1.00 0.00 H new ATOM 0 HB3 TYR A 24 14.842 14.356 -20.498 1.00 0.00 H new ATOM 0 HD1 TYR A 24 15.883 17.445 -18.616 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.969 15.836 -22.065 1.00 0.00 H new ATOM 0 HE1 TYR A 24 15.500 19.719 -19.461 1.00 0.00 H new ATOM 0 HE2 TYR A 24 13.589 18.107 -22.917 1.00 0.00 H new ATOM 0 HH TYR A 24 13.845 20.276 -22.577 1.00 0.00 H new ATOM 388 N ASP A 25 12.339 14.013 -19.233 1.00 0.00 N ATOM 389 CA ASP A 25 10.898 14.065 -19.449 1.00 0.00 C ATOM 390 C ASP A 25 10.145 13.946 -18.128 1.00 0.00 C ATOM 391 O ASP A 25 9.285 14.770 -17.814 1.00 0.00 O ATOM 392 CB ASP A 25 10.463 12.950 -20.401 1.00 0.00 C ATOM 393 CG ASP A 25 9.443 13.423 -21.419 1.00 0.00 C ATOM 394 OD1 ASP A 25 8.719 14.397 -21.125 1.00 0.00 O ATOM 395 OD2 ASP A 25 9.368 12.818 -22.509 1.00 0.00 O ATOM 0 H ASP A 25 12.794 13.187 -19.621 1.00 0.00 H new ATOM 0 HA ASP A 25 10.658 15.029 -19.897 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.337 12.559 -20.922 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.041 12.127 -19.824 1.00 0.00 H new ATOM 400 N CYS A 26 10.473 12.915 -17.357 1.00 0.00 N ATOM 401 CA CYS A 26 9.827 12.686 -16.070 1.00 0.00 C ATOM 402 C CYS A 26 9.936 13.920 -15.179 1.00 0.00 C ATOM 403 O CYS A 26 8.965 14.327 -14.541 1.00 0.00 O ATOM 404 CB CYS A 26 10.455 11.480 -15.369 1.00 0.00 C ATOM 405 SG CYS A 26 9.931 11.271 -13.636 1.00 0.00 S ATOM 0 H CYS A 26 11.183 12.224 -17.601 1.00 0.00 H new ATOM 0 HA CYS A 26 8.772 12.484 -16.252 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.202 10.577 -15.925 1.00 0.00 H new ATOM 0 HB3 CYS A 26 11.540 11.580 -15.400 1.00 0.00 H new ATOM 410 N LYS A 27 11.125 14.512 -15.142 1.00 0.00 N ATOM 411 CA LYS A 27 11.363 15.701 -14.331 1.00 0.00 C ATOM 412 C LYS A 27 10.814 16.946 -15.019 1.00 0.00 C ATOM 413 O LYS A 27 10.891 18.051 -14.479 1.00 0.00 O ATOM 414 CB LYS A 27 12.860 15.870 -14.065 1.00 0.00 C ATOM 415 CG LYS A 27 13.170 16.794 -12.900 1.00 0.00 C ATOM 416 CD LYS A 27 14.282 17.771 -13.244 1.00 0.00 C ATOM 417 CE LYS A 27 13.808 18.832 -14.226 1.00 0.00 C ATOM 418 NZ LYS A 27 14.948 19.546 -14.864 1.00 0.00 N ATOM 0 H LYS A 27 11.939 14.188 -15.664 1.00 0.00 H new ATOM 0 HA LYS A 27 10.844 15.573 -13.381 1.00 0.00 H new ATOM 0 HB2 LYS A 27 13.298 14.892 -13.868 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.339 16.259 -14.964 1.00 0.00 H new ATOM 0 HG2 LYS A 27 12.272 17.346 -12.623 1.00 0.00 H new ATOM 0 HG3 LYS A 27 13.460 16.202 -12.032 1.00 0.00 H new ATOM 0 HD2 LYS A 27 14.641 18.251 -12.333 1.00 0.00 H new ATOM 0 HD3 LYS A 27 15.125 17.228 -13.672 1.00 0.00 H new ATOM 0 HE2 LYS A 27 13.195 18.365 -14.997 1.00 0.00 H new ATOM 0 HE3 LYS A 27 13.174 19.551 -13.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 14.583 20.260 -15.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 15.519 20.013 -14.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 15.539 18.864 -15.381 1.00 0.00 H new ATOM 432 N LEU A 28 10.258 16.762 -16.211 1.00 0.00 N ATOM 433 CA LEU A 28 9.693 17.871 -16.972 1.00 0.00 C ATOM 434 C LEU A 28 8.173 17.897 -16.851 1.00 0.00 C ATOM 435 O LEU A 28 7.585 18.921 -16.504 1.00 0.00 O ATOM 436 CB LEU A 28 10.098 17.764 -18.443 1.00 0.00 C ATOM 437 CG LEU A 28 9.490 18.805 -19.384 1.00 0.00 C ATOM 438 CD1 LEU A 28 10.178 20.150 -19.208 1.00 0.00 C ATOM 439 CD2 LEU A 28 9.588 18.340 -20.830 1.00 0.00 C ATOM 0 H LEU A 28 10.186 15.855 -16.672 1.00 0.00 H new ATOM 0 HA LEU A 28 10.087 18.800 -16.560 1.00 0.00 H new ATOM 0 HB2 LEU A 28 11.184 17.836 -18.506 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.823 16.773 -18.804 1.00 0.00 H new ATOM 0 HG LEU A 28 8.436 18.922 -19.132 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.732 20.878 -19.886 1.00 0.00 H new ATOM 0 HD12 LEU A 28 10.056 20.489 -18.179 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.240 20.048 -19.433 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.150 19.093 -21.485 1.00 0.00 H new ATOM 0 HD22 LEU A 28 10.635 18.193 -21.095 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.049 17.400 -20.947 1.00 0.00 H new ATOM 451 N ASP A 29 7.543 16.763 -17.139 1.00 0.00 N ATOM 452 CA ASP A 29 6.091 16.654 -17.059 1.00 0.00 C ATOM 453 C ASP A 29 5.649 16.308 -15.641 1.00 0.00 C ATOM 454 O ASP A 29 4.749 16.941 -15.087 1.00 0.00 O ATOM 455 CB ASP A 29 5.583 15.595 -18.038 1.00 0.00 C ATOM 456 CG ASP A 29 5.065 16.199 -19.328 1.00 0.00 C ATOM 457 OD1 ASP A 29 5.839 16.911 -20.002 1.00 0.00 O ATOM 458 OD2 ASP A 29 3.886 15.961 -19.664 1.00 0.00 O ATOM 0 H ASP A 29 8.015 15.907 -17.430 1.00 0.00 H new ATOM 0 HA ASP A 29 5.664 17.620 -17.327 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.390 14.898 -18.265 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.788 15.019 -17.565 1.00 0.00 H new ATOM 463 N LYS A 30 6.286 15.298 -15.058 1.00 0.00 N ATOM 464 CA LYS A 30 5.960 14.867 -13.704 1.00 0.00 C ATOM 465 C LYS A 30 6.739 15.675 -12.672 1.00 0.00 C ATOM 466 O LYS A 30 6.403 15.678 -11.488 1.00 0.00 O ATOM 467 CB LYS A 30 6.264 13.376 -13.535 1.00 0.00 C ATOM 468 CG LYS A 30 5.724 12.514 -14.663 1.00 0.00 C ATOM 469 CD LYS A 30 4.753 11.465 -14.147 1.00 0.00 C ATOM 470 CE LYS A 30 3.729 11.086 -15.206 1.00 0.00 C ATOM 471 NZ LYS A 30 2.422 10.705 -14.602 1.00 0.00 N ATOM 0 H LYS A 30 7.032 14.762 -15.503 1.00 0.00 H new ATOM 0 HA LYS A 30 4.895 15.036 -13.543 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.343 13.239 -13.469 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.841 13.032 -12.591 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.223 13.145 -15.397 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.552 12.024 -15.176 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.305 10.577 -13.838 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.241 11.845 -13.263 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.584 11.924 -15.887 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.111 10.255 -15.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.751 10.454 -15.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.556 9.889 -13.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.045 11.506 -14.056 1.00 0.00 H new ATOM 485 N HIS A 31 7.782 16.362 -13.130 1.00 0.00 N ATOM 486 CA HIS A 31 8.608 17.177 -12.246 1.00 0.00 C ATOM 487 C HIS A 31 9.144 16.346 -11.084 1.00 0.00 C ATOM 488 O HIS A 31 9.384 16.866 -9.995 1.00 0.00 O ATOM 489 CB HIS A 31 7.804 18.362 -11.711 1.00 0.00 C ATOM 490 CG HIS A 31 8.616 19.610 -11.544 1.00 0.00 C ATOM 491 ND1 HIS A 31 9.430 20.117 -12.536 1.00 0.00 N ATOM 492 CD2 HIS A 31 8.735 20.454 -10.493 1.00 0.00 C ATOM 493 CE1 HIS A 31 10.015 21.218 -12.101 1.00 0.00 C ATOM 494 NE2 HIS A 31 9.611 21.445 -10.865 1.00 0.00 N ATOM 0 H HIS A 31 8.074 16.370 -14.107 1.00 0.00 H new ATOM 0 HA HIS A 31 9.454 17.552 -12.823 1.00 0.00 H new ATOM 0 HB2 HIS A 31 6.976 18.565 -12.390 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.368 18.090 -10.750 1.00 0.00 H new ATOM 0 HD1 HIS A 31 9.560 19.706 -13.460 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.235 20.365 -9.540 1.00 0.00 H new ATOM 0 HE1 HIS A 31 10.707 21.829 -12.662 1.00 0.00 H new ATOM 502 N ALA A 32 9.329 15.052 -11.324 1.00 0.00 N ATOM 503 CA ALA A 32 9.838 14.149 -10.299 1.00 0.00 C ATOM 504 C ALA A 32 11.342 14.323 -10.112 1.00 0.00 C ATOM 505 O ALA A 32 12.044 14.756 -11.025 1.00 0.00 O ATOM 506 CB ALA A 32 9.513 12.707 -10.656 1.00 0.00 C ATOM 0 H ALA A 32 9.134 14.605 -12.220 1.00 0.00 H new ATOM 0 HA ALA A 32 9.349 14.397 -9.357 1.00 0.00 H new ATOM 0 HB1 ALA A 32 9.899 12.044 -9.881 1.00 0.00 H new ATOM 0 HB2 ALA A 32 8.432 12.586 -10.732 1.00 0.00 H new ATOM 0 HB3 ALA A 32 9.974 12.456 -11.611 1.00 0.00 H new ATOM 512 N ARG A 33 11.828 13.984 -8.922 1.00 0.00 N ATOM 513 CA ARG A 33 13.248 14.105 -8.615 1.00 0.00 C ATOM 514 C ARG A 33 14.096 13.437 -9.693 1.00 0.00 C ATOM 515 O ARG A 33 15.148 13.950 -10.076 1.00 0.00 O ATOM 516 CB ARG A 33 13.552 13.481 -7.252 1.00 0.00 C ATOM 517 CG ARG A 33 13.218 14.387 -6.078 1.00 0.00 C ATOM 518 CD ARG A 33 12.068 13.830 -5.254 1.00 0.00 C ATOM 519 NE ARG A 33 12.141 14.252 -3.857 1.00 0.00 N ATOM 520 CZ ARG A 33 11.759 15.451 -3.431 1.00 0.00 C ATOM 521 NH1 ARG A 33 11.279 16.341 -4.288 1.00 0.00 N ATOM 522 NH2 ARG A 33 11.856 15.761 -2.145 1.00 0.00 N ATOM 0 H ARG A 33 11.260 13.624 -8.156 1.00 0.00 H new ATOM 0 HA ARG A 33 13.499 15.165 -8.585 1.00 0.00 H new ATOM 0 HB2 ARG A 33 12.990 12.552 -7.154 1.00 0.00 H new ATOM 0 HB3 ARG A 33 14.609 13.220 -7.209 1.00 0.00 H new ATOM 0 HG2 ARG A 33 14.098 14.503 -5.445 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.956 15.379 -6.446 1.00 0.00 H new ATOM 0 HD2 ARG A 33 11.122 14.159 -5.683 1.00 0.00 H new ATOM 0 HD3 ARG A 33 12.079 12.741 -5.305 1.00 0.00 H new ATOM 0 HE ARG A 33 12.505 13.590 -3.172 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.202 16.106 -5.278 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.987 17.261 -3.958 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.224 15.079 -1.482 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.562 16.682 -1.819 1.00 0.00 H new ATOM 536 N SER A 34 13.633 12.289 -10.177 1.00 0.00 N ATOM 537 CA SER A 34 14.351 11.548 -11.207 1.00 0.00 C ATOM 538 C SER A 34 13.402 10.640 -11.984 1.00 0.00 C ATOM 539 O SER A 34 12.198 10.623 -11.735 1.00 0.00 O ATOM 540 CB SER A 34 15.472 10.717 -10.580 1.00 0.00 C ATOM 541 OG SER A 34 15.350 10.680 -9.168 1.00 0.00 O ATOM 0 H SER A 34 12.763 11.852 -9.872 1.00 0.00 H new ATOM 0 HA SER A 34 14.787 12.267 -11.900 1.00 0.00 H new ATOM 0 HB2 SER A 34 15.443 9.702 -10.978 1.00 0.00 H new ATOM 0 HB3 SER A 34 16.439 11.139 -10.854 1.00 0.00 H new ATOM 0 HG SER A 34 16.077 10.142 -8.791 1.00 0.00 H new ATOM 547 N GLY A 35 13.956 9.884 -12.927 1.00 0.00 N ATOM 548 CA GLY A 35 13.147 8.983 -13.727 1.00 0.00 C ATOM 549 C GLY A 35 13.983 7.975 -14.490 1.00 0.00 C ATOM 550 O GLY A 35 15.009 8.325 -15.072 1.00 0.00 O ATOM 0 H GLY A 35 14.951 9.879 -13.151 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.449 8.454 -13.078 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.551 9.563 -14.431 1.00 0.00 H new ATOM 554 N GLU A 36 13.544 6.720 -14.485 1.00 0.00 N ATOM 555 CA GLU A 36 14.262 5.658 -15.181 1.00 0.00 C ATOM 556 C GLU A 36 13.302 4.798 -15.998 1.00 0.00 C ATOM 557 O GLU A 36 12.083 4.939 -15.895 1.00 0.00 O ATOM 558 CB GLU A 36 15.021 4.785 -14.180 1.00 0.00 C ATOM 559 CG GLU A 36 16.423 5.287 -13.875 1.00 0.00 C ATOM 560 CD GLU A 36 16.512 5.990 -12.535 1.00 0.00 C ATOM 561 OE1 GLU A 36 15.940 7.091 -12.402 1.00 0.00 O ATOM 562 OE2 GLU A 36 17.155 5.437 -11.618 1.00 0.00 O ATOM 0 H GLU A 36 12.696 6.414 -14.008 1.00 0.00 H new ATOM 0 HA GLU A 36 14.976 6.122 -15.862 1.00 0.00 H new ATOM 0 HB2 GLU A 36 14.453 4.734 -13.251 1.00 0.00 H new ATOM 0 HB3 GLU A 36 15.085 3.770 -14.571 1.00 0.00 H new ATOM 0 HG2 GLU A 36 17.116 4.446 -13.887 1.00 0.00 H new ATOM 0 HG3 GLU A 36 16.739 5.972 -14.662 1.00 0.00 H new ATOM 569 N CYS A 37 13.861 3.906 -16.809 1.00 0.00 N ATOM 570 CA CYS A 37 13.057 3.022 -17.645 1.00 0.00 C ATOM 571 C CYS A 37 13.153 1.579 -17.159 1.00 0.00 C ATOM 572 O CYS A 37 14.221 1.117 -16.757 1.00 0.00 O ATOM 573 CB CYS A 37 13.511 3.113 -19.103 1.00 0.00 C ATOM 574 SG CYS A 37 12.903 4.589 -19.980 1.00 0.00 S ATOM 0 H CYS A 37 14.868 3.776 -16.905 1.00 0.00 H new ATOM 0 HA CYS A 37 12.017 3.342 -17.575 1.00 0.00 H new ATOM 0 HB2 CYS A 37 14.601 3.108 -19.134 1.00 0.00 H new ATOM 0 HB3 CYS A 37 13.173 2.223 -19.634 1.00 0.00 H new ATOM 579 N PHE A 38 12.029 0.871 -17.200 1.00 0.00 N ATOM 580 CA PHE A 38 11.985 -0.520 -16.764 1.00 0.00 C ATOM 581 C PHE A 38 11.689 -1.449 -17.938 1.00 0.00 C ATOM 582 O PHE A 38 11.212 -1.011 -18.985 1.00 0.00 O ATOM 583 CB PHE A 38 10.926 -0.702 -15.675 1.00 0.00 C ATOM 584 CG PHE A 38 11.425 -0.387 -14.294 1.00 0.00 C ATOM 585 CD1 PHE A 38 12.083 0.805 -14.036 1.00 0.00 C ATOM 586 CD2 PHE A 38 11.237 -1.283 -13.254 1.00 0.00 C ATOM 587 CE1 PHE A 38 12.543 1.099 -12.766 1.00 0.00 C ATOM 588 CE2 PHE A 38 11.695 -0.994 -11.982 1.00 0.00 C ATOM 589 CZ PHE A 38 12.350 0.197 -11.738 1.00 0.00 C ATOM 0 H PHE A 38 11.136 1.238 -17.531 1.00 0.00 H new ATOM 0 HA PHE A 38 12.963 -0.778 -16.357 1.00 0.00 H new ATOM 0 HB2 PHE A 38 10.073 -0.062 -15.899 1.00 0.00 H new ATOM 0 HB3 PHE A 38 10.567 -1.731 -15.697 1.00 0.00 H new ATOM 0 HD1 PHE A 38 12.238 1.513 -14.837 1.00 0.00 H new ATOM 0 HD2 PHE A 38 10.727 -2.217 -13.439 1.00 0.00 H new ATOM 0 HE1 PHE A 38 13.052 2.033 -12.578 1.00 0.00 H new ATOM 0 HE2 PHE A 38 11.541 -1.700 -11.179 1.00 0.00 H new ATOM 0 HZ PHE A 38 12.711 0.423 -10.745 1.00 0.00 H new ATOM 599 N TYR A 39 11.977 -2.733 -17.755 1.00 0.00 N ATOM 600 CA TYR A 39 11.745 -3.724 -18.799 1.00 0.00 C ATOM 601 C TYR A 39 10.496 -4.549 -18.499 1.00 0.00 C ATOM 602 O TYR A 39 10.560 -5.567 -17.810 1.00 0.00 O ATOM 603 CB TYR A 39 12.958 -4.646 -18.935 1.00 0.00 C ATOM 604 CG TYR A 39 13.692 -4.491 -20.248 1.00 0.00 C ATOM 605 CD1 TYR A 39 13.003 -4.482 -21.454 1.00 0.00 C ATOM 606 CD2 TYR A 39 15.074 -4.353 -20.281 1.00 0.00 C ATOM 607 CE1 TYR A 39 13.670 -4.342 -22.656 1.00 0.00 C ATOM 608 CE2 TYR A 39 15.749 -4.211 -21.478 1.00 0.00 C ATOM 609 CZ TYR A 39 15.042 -4.206 -22.663 1.00 0.00 C ATOM 610 OH TYR A 39 15.710 -4.065 -23.858 1.00 0.00 O ATOM 0 H TYR A 39 12.371 -3.112 -16.894 1.00 0.00 H new ATOM 0 HA TYR A 39 11.592 -3.195 -19.740 1.00 0.00 H new ATOM 0 HB2 TYR A 39 13.649 -4.446 -18.116 1.00 0.00 H new ATOM 0 HB3 TYR A 39 12.631 -5.681 -18.831 1.00 0.00 H new ATOM 0 HD1 TYR A 39 11.928 -4.586 -21.452 1.00 0.00 H new ATOM 0 HD2 TYR A 39 15.630 -4.357 -19.355 1.00 0.00 H new ATOM 0 HE1 TYR A 39 13.119 -4.339 -23.585 1.00 0.00 H new ATOM 0 HE2 TYR A 39 16.824 -4.105 -21.486 1.00 0.00 H new ATOM 0 HH TYR A 39 16.671 -3.980 -23.687 1.00 0.00 H new ATOM 620 N LYS A 40 9.360 -4.102 -19.024 1.00 0.00 N ATOM 621 CA LYS A 40 8.096 -4.797 -18.816 1.00 0.00 C ATOM 622 C LYS A 40 7.809 -5.759 -19.965 1.00 0.00 C ATOM 623 O LYS A 40 8.542 -5.797 -20.952 1.00 0.00 O ATOM 624 CB LYS A 40 6.952 -3.789 -18.684 1.00 0.00 C ATOM 625 CG LYS A 40 6.345 -3.737 -17.292 1.00 0.00 C ATOM 626 CD LYS A 40 4.986 -4.415 -17.251 1.00 0.00 C ATOM 627 CE LYS A 40 4.195 -4.004 -16.018 1.00 0.00 C ATOM 628 NZ LYS A 40 3.899 -5.167 -15.136 1.00 0.00 N ATOM 0 H LYS A 40 9.289 -3.261 -19.597 1.00 0.00 H new ATOM 0 HA LYS A 40 8.174 -5.372 -17.894 1.00 0.00 H new ATOM 0 HB2 LYS A 40 7.320 -2.798 -18.948 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.172 -4.041 -19.402 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.016 -4.222 -16.583 1.00 0.00 H new ATOM 0 HG3 LYS A 40 6.244 -2.699 -16.976 1.00 0.00 H new ATOM 0 HD2 LYS A 40 4.423 -4.158 -18.148 1.00 0.00 H new ATOM 0 HD3 LYS A 40 5.118 -5.497 -17.256 1.00 0.00 H new ATOM 0 HE2 LYS A 40 4.758 -3.257 -15.458 1.00 0.00 H new ATOM 0 HE3 LYS A 40 3.261 -3.534 -16.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 3.359 -4.846 -14.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 3.340 -5.869 -15.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 4.791 -5.600 -14.821 1.00 0.00 H new ATOM 642 N GLU A 41 6.737 -6.534 -19.828 1.00 0.00 N ATOM 643 CA GLU A 41 6.354 -7.495 -20.855 1.00 0.00 C ATOM 644 C GLU A 41 7.549 -8.346 -21.277 1.00 0.00 C ATOM 645 O GLU A 41 8.565 -8.398 -20.583 1.00 0.00 O ATOM 646 CB GLU A 41 5.775 -6.771 -22.073 1.00 0.00 C ATOM 647 CG GLU A 41 4.729 -5.728 -21.719 1.00 0.00 C ATOM 648 CD GLU A 41 3.545 -6.317 -20.977 1.00 0.00 C ATOM 649 OE1 GLU A 41 3.372 -7.553 -21.024 1.00 0.00 O ATOM 650 OE2 GLU A 41 2.792 -5.543 -20.349 1.00 0.00 O ATOM 0 H GLU A 41 6.119 -6.515 -19.016 1.00 0.00 H new ATOM 0 HA GLU A 41 5.592 -8.151 -20.435 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.586 -6.289 -22.619 1.00 0.00 H new ATOM 0 HB3 GLU A 41 5.331 -7.506 -22.745 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.188 -4.952 -21.106 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.378 -5.247 -22.632 1.00 0.00 H new ATOM 657 N LYS A 42 7.419 -9.013 -22.419 1.00 0.00 N ATOM 658 CA LYS A 42 8.487 -9.861 -22.935 1.00 0.00 C ATOM 659 C LYS A 42 9.567 -9.025 -23.614 1.00 0.00 C ATOM 660 O LYS A 42 10.758 -9.223 -23.377 1.00 0.00 O ATOM 661 CB LYS A 42 7.921 -10.883 -23.924 1.00 0.00 C ATOM 662 CG LYS A 42 8.298 -12.318 -23.599 1.00 0.00 C ATOM 663 CD LYS A 42 9.137 -12.938 -24.704 1.00 0.00 C ATOM 664 CE LYS A 42 10.068 -14.011 -24.161 1.00 0.00 C ATOM 665 NZ LYS A 42 11.414 -13.463 -23.834 1.00 0.00 N ATOM 0 H LYS A 42 6.584 -8.983 -23.005 1.00 0.00 H new ATOM 0 HA LYS A 42 8.937 -10.388 -22.094 1.00 0.00 H new ATOM 0 HB2 LYS A 42 6.835 -10.797 -23.941 1.00 0.00 H new ATOM 0 HB3 LYS A 42 8.275 -10.641 -24.926 1.00 0.00 H new ATOM 0 HG2 LYS A 42 8.852 -12.346 -22.661 1.00 0.00 H new ATOM 0 HG3 LYS A 42 7.394 -12.909 -23.453 1.00 0.00 H new ATOM 0 HD2 LYS A 42 8.482 -13.371 -25.460 1.00 0.00 H new ATOM 0 HD3 LYS A 42 9.723 -12.162 -25.197 1.00 0.00 H new ATOM 0 HE2 LYS A 42 9.629 -14.454 -23.267 1.00 0.00 H new ATOM 0 HE3 LYS A 42 10.170 -14.810 -24.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 12.019 -14.225 -23.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 11.844 -13.063 -24.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 11.320 -12.718 -23.114 1.00 0.00 H new ATOM 679 N ARG A 43 9.142 -8.090 -24.457 1.00 0.00 N ATOM 680 CA ARG A 43 10.073 -7.223 -25.169 1.00 0.00 C ATOM 681 C ARG A 43 9.741 -5.754 -24.928 1.00 0.00 C ATOM 682 O ARG A 43 10.633 -4.909 -24.862 1.00 0.00 O ATOM 683 CB ARG A 43 10.038 -7.525 -26.669 1.00 0.00 C ATOM 684 CG ARG A 43 10.427 -8.954 -27.011 1.00 0.00 C ATOM 685 CD ARG A 43 10.959 -9.061 -28.432 1.00 0.00 C ATOM 686 NE ARG A 43 11.054 -10.449 -28.878 1.00 0.00 N ATOM 687 CZ ARG A 43 12.009 -11.284 -28.484 1.00 0.00 C ATOM 688 NH1 ARG A 43 12.946 -10.874 -27.640 1.00 0.00 N ATOM 689 NH2 ARG A 43 12.028 -12.532 -28.934 1.00 0.00 N ATOM 0 H ARG A 43 8.159 -7.913 -24.664 1.00 0.00 H new ATOM 0 HA ARG A 43 11.076 -7.418 -24.788 1.00 0.00 H new ATOM 0 HB2 ARG A 43 9.034 -7.330 -27.047 1.00 0.00 H new ATOM 0 HB3 ARG A 43 10.711 -6.841 -27.185 1.00 0.00 H new ATOM 0 HG2 ARG A 43 11.185 -9.304 -26.310 1.00 0.00 H new ATOM 0 HG3 ARG A 43 9.561 -9.606 -26.895 1.00 0.00 H new ATOM 0 HD2 ARG A 43 10.306 -8.508 -29.106 1.00 0.00 H new ATOM 0 HD3 ARG A 43 11.943 -8.594 -28.487 1.00 0.00 H new ATOM 0 HE ARG A 43 10.348 -10.796 -29.528 1.00 0.00 H new ATOM 0 HH11 ARG A 43 12.935 -9.915 -27.292 1.00 0.00 H new ATOM 0 HH12 ARG A 43 13.678 -11.517 -27.339 1.00 0.00 H new ATOM 0 HH21 ARG A 43 11.309 -12.851 -29.583 1.00 0.00 H new ATOM 0 HH22 ARG A 43 12.762 -13.172 -28.631 1.00 0.00 H new ATOM 703 N ASN A 44 8.452 -5.457 -24.797 1.00 0.00 N ATOM 704 CA ASN A 44 8.003 -4.089 -24.564 1.00 0.00 C ATOM 705 C ASN A 44 8.795 -3.442 -23.432 1.00 0.00 C ATOM 706 O ASN A 44 9.444 -4.128 -22.642 1.00 0.00 O ATOM 707 CB ASN A 44 6.509 -4.070 -24.232 1.00 0.00 C ATOM 708 CG ASN A 44 5.899 -2.691 -24.390 1.00 0.00 C ATOM 709 OD1 ASN A 44 5.765 -2.183 -25.503 1.00 0.00 O ATOM 710 ND2 ASN A 44 5.526 -2.078 -23.272 1.00 0.00 N ATOM 0 H ASN A 44 7.701 -6.145 -24.848 1.00 0.00 H new ATOM 0 HA ASN A 44 8.173 -3.517 -25.476 1.00 0.00 H new ATOM 0 HB2 ASN A 44 5.986 -4.772 -24.882 1.00 0.00 H new ATOM 0 HB3 ASN A 44 6.363 -4.414 -23.208 1.00 0.00 H new ATOM 0 HD21 ASN A 44 5.109 -1.148 -23.315 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.656 -2.537 -22.371 1.00 0.00 H new ATOM 717 N LEU A 45 8.736 -2.116 -23.359 1.00 0.00 N ATOM 718 CA LEU A 45 9.447 -1.375 -22.323 1.00 0.00 C ATOM 719 C LEU A 45 8.544 -0.320 -21.692 1.00 0.00 C ATOM 720 O LEU A 45 7.577 0.130 -22.306 1.00 0.00 O ATOM 721 CB LEU A 45 10.694 -0.711 -22.909 1.00 0.00 C ATOM 722 CG LEU A 45 11.850 -0.478 -21.935 1.00 0.00 C ATOM 723 CD1 LEU A 45 13.185 -0.591 -22.655 1.00 0.00 C ATOM 724 CD2 LEU A 45 11.717 0.881 -21.264 1.00 0.00 C ATOM 0 H LEU A 45 8.203 -1.533 -24.005 1.00 0.00 H new ATOM 0 HA LEU A 45 9.748 -2.080 -21.548 1.00 0.00 H new ATOM 0 HB2 LEU A 45 11.057 -1.327 -23.732 1.00 0.00 H new ATOM 0 HB3 LEU A 45 10.404 0.250 -23.334 1.00 0.00 H new ATOM 0 HG LEU A 45 11.810 -1.247 -21.163 1.00 0.00 H new ATOM 0 HD11 LEU A 45 13.996 -0.422 -21.946 1.00 0.00 H new ATOM 0 HD12 LEU A 45 13.282 -1.587 -23.087 1.00 0.00 H new ATOM 0 HD13 LEU A 45 13.235 0.155 -23.448 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.548 1.029 -20.575 1.00 0.00 H new ATOM 0 HD22 LEU A 45 11.730 1.664 -22.022 1.00 0.00 H new ATOM 0 HD23 LEU A 45 10.777 0.925 -20.714 1.00 0.00 H new ATOM 736 N GLN A 46 8.869 0.071 -20.464 1.00 0.00 N ATOM 737 CA GLN A 46 8.087 1.075 -19.751 1.00 0.00 C ATOM 738 C GLN A 46 8.997 2.117 -19.108 1.00 0.00 C ATOM 739 O GLN A 46 10.197 1.894 -18.948 1.00 0.00 O ATOM 740 CB GLN A 46 7.218 0.410 -18.683 1.00 0.00 C ATOM 741 CG GLN A 46 5.775 0.203 -19.115 1.00 0.00 C ATOM 742 CD GLN A 46 5.030 -0.764 -18.216 1.00 0.00 C ATOM 743 OE1 GLN A 46 4.622 -1.843 -18.647 1.00 0.00 O ATOM 744 NE2 GLN A 46 4.848 -0.382 -16.957 1.00 0.00 N ATOM 0 H GLN A 46 9.667 -0.291 -19.942 1.00 0.00 H new ATOM 0 HA GLN A 46 7.442 1.578 -20.472 1.00 0.00 H new ATOM 0 HB2 GLN A 46 7.652 -0.555 -18.422 1.00 0.00 H new ATOM 0 HB3 GLN A 46 7.234 1.021 -17.781 1.00 0.00 H new ATOM 0 HG2 GLN A 46 5.259 1.163 -19.116 1.00 0.00 H new ATOM 0 HG3 GLN A 46 5.756 -0.171 -20.139 1.00 0.00 H new ATOM 0 HE21 GLN A 46 5.203 0.521 -16.642 1.00 0.00 H new ATOM 0 HE22 GLN A 46 4.354 -0.991 -16.306 1.00 0.00 H new ATOM 753 N CYS A 47 8.417 3.255 -18.741 1.00 0.00 N ATOM 754 CA CYS A 47 9.175 4.332 -18.115 1.00 0.00 C ATOM 755 C CYS A 47 8.581 4.698 -16.758 1.00 0.00 C ATOM 756 O CYS A 47 7.420 5.098 -16.665 1.00 0.00 O ATOM 757 CB CYS A 47 9.195 5.563 -19.024 1.00 0.00 C ATOM 758 SG CYS A 47 10.864 6.068 -19.554 1.00 0.00 S ATOM 0 H CYS A 47 7.425 3.455 -18.866 1.00 0.00 H new ATOM 0 HA CYS A 47 10.196 3.984 -17.962 1.00 0.00 H new ATOM 0 HB2 CYS A 47 8.591 5.359 -19.908 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.724 6.395 -18.501 1.00 0.00 H new ATOM 763 N ILE A 48 9.385 4.558 -15.710 1.00 0.00 N ATOM 764 CA ILE A 48 8.939 4.875 -14.359 1.00 0.00 C ATOM 765 C ILE A 48 9.659 6.106 -13.817 1.00 0.00 C ATOM 766 O ILE A 48 10.841 6.318 -14.091 1.00 0.00 O ATOM 767 CB ILE A 48 9.171 3.694 -13.398 1.00 0.00 C ATOM 768 CG1 ILE A 48 8.634 2.398 -14.009 1.00 0.00 C ATOM 769 CG2 ILE A 48 8.510 3.966 -12.055 1.00 0.00 C ATOM 770 CD1 ILE A 48 8.615 1.236 -13.041 1.00 0.00 C ATOM 0 H ILE A 48 10.348 4.227 -15.770 1.00 0.00 H new ATOM 0 HA ILE A 48 7.870 5.079 -14.419 1.00 0.00 H new ATOM 0 HB ILE A 48 10.243 3.581 -13.237 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.622 2.571 -14.376 1.00 0.00 H new ATOM 0 HG13 ILE A 48 9.245 2.132 -14.871 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.683 3.122 -11.387 1.00 0.00 H new ATOM 0 HG22 ILE A 48 8.935 4.869 -11.617 1.00 0.00 H new ATOM 0 HG23 ILE A 48 7.438 4.102 -12.198 1.00 0.00 H new ATOM 0 HD11 ILE A 48 8.223 0.351 -13.542 1.00 0.00 H new ATOM 0 HD12 ILE A 48 9.628 1.036 -12.692 1.00 0.00 H new ATOM 0 HD13 ILE A 48 7.980 1.482 -12.190 1.00 0.00 H new ATOM 782 N CYS A 49 8.940 6.913 -13.045 1.00 0.00 N ATOM 783 CA CYS A 49 9.509 8.122 -12.462 1.00 0.00 C ATOM 784 C CYS A 49 10.075 7.842 -11.073 1.00 0.00 C ATOM 785 O CYS A 49 9.992 6.721 -10.572 1.00 0.00 O ATOM 786 CB CYS A 49 8.449 9.222 -12.381 1.00 0.00 C ATOM 787 SG CYS A 49 8.278 10.205 -13.905 1.00 0.00 S ATOM 0 H CYS A 49 7.961 6.752 -12.808 1.00 0.00 H new ATOM 0 HA CYS A 49 10.322 8.457 -13.105 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.487 8.768 -12.145 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.697 9.890 -11.556 1.00 0.00 H new ATOM 792 N ASP A 50 10.649 8.869 -10.456 1.00 0.00 N ATOM 793 CA ASP A 50 11.228 8.735 -9.124 1.00 0.00 C ATOM 794 C ASP A 50 10.914 9.959 -8.270 1.00 0.00 C ATOM 795 O ASP A 50 10.957 11.092 -8.751 1.00 0.00 O ATOM 796 CB ASP A 50 12.742 8.539 -9.220 1.00 0.00 C ATOM 797 CG ASP A 50 13.315 7.854 -7.995 1.00 0.00 C ATOM 798 OD1 ASP A 50 12.569 7.682 -7.008 1.00 0.00 O ATOM 799 OD2 ASP A 50 14.510 7.491 -8.022 1.00 0.00 O ATOM 0 H ASP A 50 10.726 9.804 -10.857 1.00 0.00 H new ATOM 0 HA ASP A 50 10.786 7.859 -8.649 1.00 0.00 H new ATOM 0 HB2 ASP A 50 12.974 7.947 -10.106 1.00 0.00 H new ATOM 0 HB3 ASP A 50 13.224 9.508 -9.350 1.00 0.00 H new ATOM 804 N TYR A 51 10.598 9.724 -7.001 1.00 0.00 N ATOM 805 CA TYR A 51 10.273 10.807 -6.081 1.00 0.00 C ATOM 806 C TYR A 51 10.988 10.619 -4.746 1.00 0.00 C ATOM 807 O TYR A 51 10.528 11.100 -3.709 1.00 0.00 O ATOM 808 CB TYR A 51 8.762 10.878 -5.857 1.00 0.00 C ATOM 809 CG TYR A 51 7.998 11.412 -7.048 1.00 0.00 C ATOM 810 CD1 TYR A 51 7.917 12.778 -7.290 1.00 0.00 C ATOM 811 CD2 TYR A 51 7.358 10.551 -7.931 1.00 0.00 C ATOM 812 CE1 TYR A 51 7.220 13.270 -8.377 1.00 0.00 C ATOM 813 CE2 TYR A 51 6.660 11.035 -9.021 1.00 0.00 C ATOM 814 CZ TYR A 51 6.594 12.395 -9.239 1.00 0.00 C ATOM 815 OH TYR A 51 5.898 12.880 -10.323 1.00 0.00 O ATOM 0 H TYR A 51 10.560 8.793 -6.586 1.00 0.00 H new ATOM 0 HA TYR A 51 10.612 11.743 -6.526 1.00 0.00 H new ATOM 0 HB2 TYR A 51 8.392 9.882 -5.615 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.561 11.511 -4.993 1.00 0.00 H new ATOM 0 HD1 TYR A 51 8.407 13.466 -6.617 1.00 0.00 H new ATOM 0 HD2 TYR A 51 7.407 9.485 -7.763 1.00 0.00 H new ATOM 0 HE1 TYR A 51 7.166 14.335 -8.550 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.169 10.352 -9.698 1.00 0.00 H new ATOM 0 HH TYR A 51 6.209 13.786 -10.533 1.00 0.00 H new ATOM 825 N CYS A 52 12.116 9.917 -4.779 1.00 0.00 N ATOM 826 CA CYS A 52 12.896 9.665 -3.574 1.00 0.00 C ATOM 827 C CYS A 52 14.377 9.508 -3.908 1.00 0.00 C ATOM 828 O CYS A 52 14.775 9.606 -5.068 1.00 0.00 O ATOM 829 CB CYS A 52 12.386 8.409 -2.864 1.00 0.00 C ATOM 830 SG CYS A 52 10.935 8.694 -1.800 1.00 0.00 S ATOM 0 H CYS A 52 12.510 9.512 -5.628 1.00 0.00 H new ATOM 0 HA CYS A 52 12.780 10.522 -2.910 1.00 0.00 H new ATOM 0 HB2 CYS A 52 12.132 7.659 -3.613 1.00 0.00 H new ATOM 0 HB3 CYS A 52 13.192 7.995 -2.258 1.00 0.00 H new ATOM 835 N GLU A 53 15.186 9.264 -2.882 1.00 0.00 N ATOM 836 CA GLU A 53 16.623 9.094 -3.067 1.00 0.00 C ATOM 837 C GLU A 53 17.289 8.646 -1.769 1.00 0.00 C ATOM 838 O GLU A 53 16.938 9.112 -0.685 1.00 0.00 O ATOM 839 CB GLU A 53 17.255 10.400 -3.553 1.00 0.00 C ATOM 840 CG GLU A 53 16.966 11.588 -2.651 1.00 0.00 C ATOM 841 CD GLU A 53 16.419 12.780 -3.414 1.00 0.00 C ATOM 842 OE1 GLU A 53 15.497 12.586 -4.233 1.00 0.00 O ATOM 843 OE2 GLU A 53 16.913 13.905 -3.191 1.00 0.00 O ATOM 0 H GLU A 53 14.872 9.180 -1.915 1.00 0.00 H new ATOM 0 HA GLU A 53 16.778 8.322 -3.820 1.00 0.00 H new ATOM 0 HB2 GLU A 53 18.334 10.266 -3.628 1.00 0.00 H new ATOM 0 HB3 GLU A 53 16.890 10.619 -4.556 1.00 0.00 H new ATOM 0 HG2 GLU A 53 16.250 11.292 -1.885 1.00 0.00 H new ATOM 0 HG3 GLU A 53 17.881 11.880 -2.136 1.00 0.00 H new ATOM 850 N TYR A 54 18.251 7.737 -1.888 1.00 0.00 N ATOM 851 CA TYR A 54 18.965 7.223 -0.725 1.00 0.00 C ATOM 852 C TYR A 54 20.420 6.921 -1.069 1.00 0.00 C ATOM 853 O TYR A 54 21.314 7.109 -0.246 1.00 0.00 O ATOM 854 CB TYR A 54 18.281 5.961 -0.198 1.00 0.00 C ATOM 855 CG TYR A 54 18.425 5.772 1.295 1.00 0.00 C ATOM 856 CD1 TYR A 54 17.505 6.325 2.177 1.00 0.00 C ATOM 857 CD2 TYR A 54 19.482 5.040 1.824 1.00 0.00 C ATOM 858 CE1 TYR A 54 17.634 6.157 3.542 1.00 0.00 C ATOM 859 CE2 TYR A 54 19.617 4.865 3.187 1.00 0.00 C ATOM 860 CZ TYR A 54 18.691 5.425 4.042 1.00 0.00 C ATOM 861 OH TYR A 54 18.822 5.254 5.401 1.00 0.00 O ATOM 0 H TYR A 54 18.554 7.341 -2.778 1.00 0.00 H new ATOM 0 HA TYR A 54 18.946 7.989 0.050 1.00 0.00 H new ATOM 0 HB2 TYR A 54 17.221 6.000 -0.450 1.00 0.00 H new ATOM 0 HB3 TYR A 54 18.698 5.092 -0.707 1.00 0.00 H new ATOM 0 HD1 TYR A 54 16.675 6.896 1.789 1.00 0.00 H new ATOM 0 HD2 TYR A 54 20.210 4.601 1.158 1.00 0.00 H new ATOM 0 HE1 TYR A 54 16.911 6.596 4.214 1.00 0.00 H new ATOM 0 HE2 TYR A 54 20.443 4.293 3.582 1.00 0.00 H new ATOM 0 HH TYR A 54 19.618 4.713 5.587 1.00 0.00 H new TER 871 TYR A 54