USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=13 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 40 LYS NZ :NH3+ -153:sc= -1.78! (180deg=-3.12!) USER MOD Set 1.2: A 46 GLN : amide:sc= -2.35 K(o=-4.1,f=-4.9!) USER MOD Set 2.1: A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 21 GLN : amide:sc= -1.54 K(o=-1.5,f=-6.4!) USER MOD Set 3.1: A 8 TYR OH : rot -79:sc= 0.0888 USER MOD Set 3.2: A 11 TYR OH : rot 119:sc= 1.25 USER MOD Single : A 1 GLN : amide:sc= -0.0957 K(o=-0.096,f=-0.81) USER MOD Single : A 1 GLN N :NH3+ -168:sc= 0 (180deg=-0.168) 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 :FLIP amide:sc= -0.568 F(o=-1.1,f=-0.57) USER MOD Single : A 14 SER OG : rot 180:sc= 0.088 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.0885 F(o=-0.78,f=-0.088) USER MOD Single : A 23 ASN : amide:sc= 0.034 K(o=0.034,f=-4.7!) 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+ -164:sc= 0 (180deg=-0.0726) USER MOD Single : A 31 HIS : no HD1:sc= -0.0895 K(o=-0.09,f=-0.63) USER MOD Single : A 34 SER OG : rot 180:sc= -0.0087 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.132 K(o=-0.13,f=-1) USER MOD Single : A 51 TYR OH : rot 42:sc= 0.527 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 5.401 5.890 1.515 1.00 0.00 N ATOM 2 CA GLN A 1 3.951 5.811 1.376 1.00 0.00 C ATOM 3 C GLN A 1 3.539 4.499 0.716 1.00 0.00 C ATOM 4 O GLN A 1 2.511 3.916 1.061 1.00 0.00 O ATOM 5 CB GLN A 1 3.431 6.993 0.557 1.00 0.00 C ATOM 6 CG GLN A 1 1.922 7.163 0.625 1.00 0.00 C ATOM 7 CD GLN A 1 1.510 8.560 1.045 1.00 0.00 C ATOM 8 OE1 GLN A 1 2.199 9.537 0.752 1.00 0.00 O ATOM 9 NE2 GLN A 1 0.380 8.662 1.735 1.00 0.00 N ATOM 0 H1 GLN A 1 5.647 6.683 2.141 1.00 0.00 H new ATOM 0 H2 GLN A 1 5.759 5.003 1.923 1.00 0.00 H new ATOM 0 H3 GLN A 1 5.832 6.040 0.580 1.00 0.00 H new ATOM 0 HA GLN A 1 3.513 5.849 2.373 1.00 0.00 H new ATOM 0 HB2 GLN A 1 3.908 7.907 0.911 1.00 0.00 H new ATOM 0 HB3 GLN A 1 3.727 6.861 -0.484 1.00 0.00 H new ATOM 0 HG2 GLN A 1 1.491 6.939 -0.351 1.00 0.00 H new ATOM 0 HG3 GLN A 1 1.510 6.440 1.329 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -0.160 7.825 1.956 1.00 0.00 H new ATOM 0 HE22 GLN A 1 0.052 9.577 2.044 1.00 0.00 H new ATOM 18 N ASP A 2 4.346 4.041 -0.233 1.00 0.00 N ATOM 19 CA ASP A 2 4.066 2.797 -0.941 1.00 0.00 C ATOM 20 C ASP A 2 5.174 2.478 -1.939 1.00 0.00 C ATOM 21 O ASP A 2 5.617 1.334 -2.048 1.00 0.00 O ATOM 22 CB ASP A 2 2.722 2.890 -1.666 1.00 0.00 C ATOM 23 CG ASP A 2 1.925 1.604 -1.574 1.00 0.00 C ATOM 24 OD1 ASP A 2 2.512 0.525 -1.795 1.00 0.00 O ATOM 25 OD2 ASP A 2 0.712 1.676 -1.281 1.00 0.00 O ATOM 0 H ASP A 2 5.200 4.512 -0.531 1.00 0.00 H new ATOM 0 HA ASP A 2 4.020 1.993 -0.207 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.139 3.707 -1.241 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.894 3.133 -2.714 1.00 0.00 H new ATOM 30 N LYS A 3 5.619 3.496 -2.668 1.00 0.00 N ATOM 31 CA LYS A 3 6.676 3.325 -3.658 1.00 0.00 C ATOM 32 C LYS A 3 7.126 4.674 -4.212 1.00 0.00 C ATOM 33 O LYS A 3 6.389 5.331 -4.947 1.00 0.00 O ATOM 34 CB LYS A 3 6.194 2.428 -4.799 1.00 0.00 C ATOM 35 CG LYS A 3 7.320 1.725 -5.538 1.00 0.00 C ATOM 36 CD LYS A 3 7.583 0.342 -4.966 1.00 0.00 C ATOM 37 CE LYS A 3 8.836 -0.280 -5.564 1.00 0.00 C ATOM 38 NZ LYS A 3 8.509 -1.296 -6.602 1.00 0.00 N ATOM 0 H LYS A 3 5.264 4.449 -2.592 1.00 0.00 H new ATOM 0 HA LYS A 3 7.526 2.852 -3.167 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.511 1.679 -4.398 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.626 3.030 -5.508 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.066 1.641 -6.595 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.228 2.325 -5.475 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.690 0.409 -3.883 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.726 -0.303 -5.162 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.455 0.502 -6.003 1.00 0.00 H new ATOM 0 HE3 LYS A 3 9.424 -0.745 -4.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 9.389 -1.696 -6.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.939 -2.055 -6.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.970 -0.847 -7.370 1.00 0.00 H new ATOM 52 N CYS A 4 8.340 5.080 -3.855 1.00 0.00 N ATOM 53 CA CYS A 4 8.888 6.349 -4.317 1.00 0.00 C ATOM 54 C CYS A 4 8.797 6.460 -5.836 1.00 0.00 C ATOM 55 O CYS A 4 8.536 7.535 -6.377 1.00 0.00 O ATOM 56 CB CYS A 4 10.345 6.491 -3.871 1.00 0.00 C ATOM 57 SG CYS A 4 10.549 7.256 -2.230 1.00 0.00 S ATOM 0 H CYS A 4 8.963 4.548 -3.247 1.00 0.00 H new ATOM 0 HA CYS A 4 8.299 7.153 -3.876 1.00 0.00 H new ATOM 0 HB2 CYS A 4 10.808 5.504 -3.860 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.883 7.088 -4.608 1.00 0.00 H new ATOM 62 N LYS A 5 9.013 5.342 -6.520 1.00 0.00 N ATOM 63 CA LYS A 5 8.954 5.311 -7.976 1.00 0.00 C ATOM 64 C LYS A 5 7.544 4.982 -8.457 1.00 0.00 C ATOM 65 O LYS A 5 6.867 4.125 -7.888 1.00 0.00 O ATOM 66 CB LYS A 5 9.945 4.283 -8.526 1.00 0.00 C ATOM 67 CG LYS A 5 11.399 4.674 -8.329 1.00 0.00 C ATOM 68 CD LYS A 5 12.307 3.966 -9.322 1.00 0.00 C ATOM 69 CE LYS A 5 13.508 3.339 -8.630 1.00 0.00 C ATOM 70 NZ LYS A 5 14.420 2.672 -9.600 1.00 0.00 N ATOM 0 H LYS A 5 9.231 4.444 -6.088 1.00 0.00 H new ATOM 0 HA LYS A 5 9.224 6.300 -8.346 1.00 0.00 H new ATOM 0 HB2 LYS A 5 9.767 3.323 -8.041 1.00 0.00 H new ATOM 0 HB3 LYS A 5 9.756 4.142 -9.590 1.00 0.00 H new ATOM 0 HG2 LYS A 5 11.505 5.753 -8.443 1.00 0.00 H new ATOM 0 HG3 LYS A 5 11.708 4.429 -7.313 1.00 0.00 H new ATOM 0 HD2 LYS A 5 11.743 3.194 -9.846 1.00 0.00 H new ATOM 0 HD3 LYS A 5 12.649 4.676 -10.074 1.00 0.00 H new ATOM 0 HE2 LYS A 5 14.056 4.108 -8.086 1.00 0.00 H new ATOM 0 HE3 LYS A 5 13.165 2.611 -7.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 15.226 2.257 -9.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.904 1.921 -10.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 14.768 3.371 -10.287 1.00 0.00 H new ATOM 84 N LYS A 6 7.108 5.667 -9.509 1.00 0.00 N ATOM 85 CA LYS A 6 5.780 5.446 -10.069 1.00 0.00 C ATOM 86 C LYS A 6 5.858 5.189 -11.570 1.00 0.00 C ATOM 87 O LYS A 6 6.604 5.857 -12.286 1.00 0.00 O ATOM 88 CB LYS A 6 4.880 6.652 -9.793 1.00 0.00 C ATOM 89 CG LYS A 6 4.141 6.570 -8.468 1.00 0.00 C ATOM 90 CD LYS A 6 4.628 7.628 -7.492 1.00 0.00 C ATOM 91 CE LYS A 6 3.655 8.793 -7.401 1.00 0.00 C ATOM 92 NZ LYS A 6 3.706 9.457 -6.069 1.00 0.00 N ATOM 0 H LYS A 6 7.655 6.380 -9.991 1.00 0.00 H new ATOM 0 HA LYS A 6 5.353 4.565 -9.589 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.486 7.558 -9.806 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.153 6.744 -10.600 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.072 6.695 -8.638 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.281 5.580 -8.033 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.757 7.183 -6.506 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.606 7.993 -7.807 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.887 9.521 -8.179 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.643 8.436 -7.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.028 10.246 -6.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.460 8.769 -5.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.665 9.821 -5.899 1.00 0.00 H new ATOM 106 N VAL A 7 5.082 4.218 -12.042 1.00 0.00 N ATOM 107 CA VAL A 7 5.062 3.876 -13.459 1.00 0.00 C ATOM 108 C VAL A 7 4.345 4.947 -14.273 1.00 0.00 C ATOM 109 O VAL A 7 3.309 5.467 -13.858 1.00 0.00 O ATOM 110 CB VAL A 7 4.374 2.519 -13.698 1.00 0.00 C ATOM 111 CG1 VAL A 7 2.889 2.608 -13.378 1.00 0.00 C ATOM 112 CG2 VAL A 7 4.591 2.057 -15.131 1.00 0.00 C ATOM 0 H VAL A 7 4.459 3.655 -11.463 1.00 0.00 H new ATOM 0 HA VAL A 7 6.100 3.812 -13.784 1.00 0.00 H new ATOM 0 HB VAL A 7 4.822 1.783 -13.030 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.420 1.640 -13.553 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.758 2.891 -12.334 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.423 3.357 -14.018 1.00 0.00 H new ATOM 0 HG21 VAL A 7 4.098 1.097 -15.282 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.172 2.792 -15.818 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.659 1.951 -15.321 1.00 0.00 H new ATOM 122 N TYR A 8 4.904 5.273 -15.433 1.00 0.00 N ATOM 123 CA TYR A 8 4.319 6.285 -16.306 1.00 0.00 C ATOM 124 C TYR A 8 3.040 5.768 -16.958 1.00 0.00 C ATOM 125 O TYR A 8 2.951 4.600 -17.334 1.00 0.00 O ATOM 126 CB TYR A 8 5.322 6.700 -17.383 1.00 0.00 C ATOM 127 CG TYR A 8 5.263 8.171 -17.730 1.00 0.00 C ATOM 128 CD1 TYR A 8 4.156 8.707 -18.377 1.00 0.00 C ATOM 129 CD2 TYR A 8 6.313 9.023 -17.414 1.00 0.00 C ATOM 130 CE1 TYR A 8 4.097 10.050 -18.697 1.00 0.00 C ATOM 131 CE2 TYR A 8 6.262 10.367 -17.729 1.00 0.00 C ATOM 132 CZ TYR A 8 5.152 10.876 -18.371 1.00 0.00 C ATOM 133 OH TYR A 8 5.098 12.214 -18.688 1.00 0.00 O ATOM 0 H TYR A 8 5.761 4.852 -15.791 1.00 0.00 H new ATOM 0 HA TYR A 8 4.069 7.154 -15.697 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.329 6.455 -17.044 1.00 0.00 H new ATOM 0 HB3 TYR A 8 5.138 6.115 -18.284 1.00 0.00 H new ATOM 0 HD1 TYR A 8 3.328 8.063 -18.634 1.00 0.00 H new ATOM 0 HD2 TYR A 8 7.185 8.628 -16.913 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.229 10.451 -19.200 1.00 0.00 H new ATOM 0 HE2 TYR A 8 7.087 11.016 -17.474 1.00 0.00 H new ATOM 0 HH TYR A 8 5.308 12.334 -19.638 1.00 0.00 H new ATOM 143 N GLU A 9 2.053 6.649 -17.089 1.00 0.00 N ATOM 144 CA GLU A 9 0.779 6.282 -17.696 1.00 0.00 C ATOM 145 C GLU A 9 0.996 5.458 -18.961 1.00 0.00 C ATOM 146 O GLU A 9 0.475 4.351 -19.091 1.00 0.00 O ATOM 147 CB GLU A 9 -0.034 7.536 -18.024 1.00 0.00 C ATOM 148 CG GLU A 9 -0.488 8.306 -16.795 1.00 0.00 C ATOM 149 CD GLU A 9 -1.303 9.536 -17.146 1.00 0.00 C ATOM 150 OE1 GLU A 9 -2.464 9.375 -17.579 1.00 0.00 O ATOM 151 OE2 GLU A 9 -0.782 10.659 -16.987 1.00 0.00 O ATOM 0 H GLU A 9 2.111 7.620 -16.783 1.00 0.00 H new ATOM 0 HA GLU A 9 0.225 5.675 -16.979 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.566 8.193 -18.653 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.909 7.249 -18.607 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.082 7.650 -16.159 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.385 8.606 -16.216 1.00 0.00 H new ATOM 158 N ASN A 10 1.769 6.007 -19.893 1.00 0.00 N ATOM 159 CA ASN A 10 2.055 5.324 -21.149 1.00 0.00 C ATOM 160 C ASN A 10 2.956 6.175 -22.038 1.00 0.00 C ATOM 161 O ASN A 10 2.529 7.197 -22.576 1.00 0.00 O ATOM 162 CB ASN A 10 0.753 5.000 -21.885 1.00 0.00 C ATOM 163 CG ASN A 10 -0.213 6.169 -21.893 1.00 0.00 C ATOM 164 OD1 ASN A 10 -1.155 6.164 -20.957 1.00 0.00 O flip ATOM 165 ND2 ASN A 10 -0.113 7.066 -22.730 1.00 0.00 N flip ATOM 0 H ASN A 10 2.208 6.923 -19.802 1.00 0.00 H new ATOM 0 HA ASN A 10 2.576 4.395 -20.918 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.981 4.713 -22.912 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.276 4.141 -21.413 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.627 7.029 -23.431 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.770 7.846 -22.722 1.00 0.00 H new ATOM 172 N TYR A 11 4.204 5.746 -22.190 1.00 0.00 N ATOM 173 CA TYR A 11 5.167 6.469 -23.012 1.00 0.00 C ATOM 174 C TYR A 11 5.828 5.537 -24.023 1.00 0.00 C ATOM 175 O TYR A 11 5.846 4.316 -23.862 1.00 0.00 O ATOM 176 CB TYR A 11 6.233 7.122 -22.131 1.00 0.00 C ATOM 177 CG TYR A 11 6.128 8.629 -22.072 1.00 0.00 C ATOM 178 CD1 TYR A 11 4.916 9.251 -21.801 1.00 0.00 C ATOM 179 CD2 TYR A 11 7.242 9.432 -22.288 1.00 0.00 C ATOM 180 CE1 TYR A 11 4.815 10.628 -21.747 1.00 0.00 C ATOM 181 CE2 TYR A 11 7.151 10.809 -22.234 1.00 0.00 C ATOM 182 CZ TYR A 11 5.936 11.402 -21.963 1.00 0.00 C ATOM 183 OH TYR A 11 5.841 12.774 -21.910 1.00 0.00 O ATOM 0 H TYR A 11 4.573 4.901 -21.754 1.00 0.00 H new ATOM 0 HA TYR A 11 4.630 7.246 -23.557 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.154 6.721 -21.121 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.219 6.849 -22.506 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.037 8.648 -21.629 1.00 0.00 H new ATOM 0 HD2 TYR A 11 8.195 8.971 -22.502 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.864 11.095 -21.537 1.00 0.00 H new ATOM 0 HE2 TYR A 11 8.027 11.418 -22.403 1.00 0.00 H new ATOM 0 HH TYR A 11 6.417 13.114 -21.194 1.00 0.00 H new ATOM 193 N PRO A 12 6.386 6.125 -25.092 1.00 0.00 N ATOM 194 CA PRO A 12 7.060 5.367 -26.150 1.00 0.00 C ATOM 195 C PRO A 12 8.375 4.756 -25.678 1.00 0.00 C ATOM 196 O PRO A 12 9.200 5.432 -25.063 1.00 0.00 O ATOM 197 CB PRO A 12 7.318 6.420 -27.231 1.00 0.00 C ATOM 198 CG PRO A 12 7.365 7.715 -26.495 1.00 0.00 C ATOM 199 CD PRO A 12 6.402 7.575 -25.349 1.00 0.00 C ATOM 0 HA PRO A 12 6.461 4.523 -26.491 1.00 0.00 H new ATOM 0 HB2 PRO A 12 8.254 6.228 -27.755 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.527 6.419 -27.981 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.373 7.923 -26.135 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.081 8.543 -27.144 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.734 8.134 -24.474 1.00 0.00 H new ATOM 0 HD3 PRO A 12 5.411 7.948 -25.609 1.00 0.00 H new ATOM 207 N VAL A 13 8.564 3.473 -25.969 1.00 0.00 N ATOM 208 CA VAL A 13 9.780 2.771 -25.576 1.00 0.00 C ATOM 209 C VAL A 13 10.992 3.306 -26.329 1.00 0.00 C ATOM 210 O VAL A 13 12.110 3.298 -25.814 1.00 0.00 O ATOM 211 CB VAL A 13 9.660 1.256 -25.828 1.00 0.00 C ATOM 212 CG1 VAL A 13 8.707 0.621 -24.827 1.00 0.00 C ATOM 213 CG2 VAL A 13 9.203 0.989 -27.255 1.00 0.00 C ATOM 0 H VAL A 13 7.890 2.898 -26.476 1.00 0.00 H new ATOM 0 HA VAL A 13 9.914 2.945 -24.508 1.00 0.00 H new ATOM 0 HB VAL A 13 10.643 0.804 -25.694 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.635 -0.449 -25.021 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.081 0.782 -23.816 1.00 0.00 H new ATOM 0 HG13 VAL A 13 7.721 1.074 -24.926 1.00 0.00 H new ATOM 0 HG21 VAL A 13 9.123 -0.086 -27.416 1.00 0.00 H new ATOM 0 HG22 VAL A 13 8.231 1.454 -27.419 1.00 0.00 H new ATOM 0 HG23 VAL A 13 9.927 1.408 -27.953 1.00 0.00 H new ATOM 223 N SER A 14 10.763 3.771 -27.553 1.00 0.00 N ATOM 224 CA SER A 14 11.837 4.308 -28.380 1.00 0.00 C ATOM 225 C SER A 14 12.577 5.426 -27.652 1.00 0.00 C ATOM 226 O SER A 14 13.773 5.634 -27.860 1.00 0.00 O ATOM 227 CB SER A 14 11.277 4.831 -29.705 1.00 0.00 C ATOM 228 OG SER A 14 10.019 4.246 -29.992 1.00 0.00 O ATOM 0 H SER A 14 9.843 3.787 -27.994 1.00 0.00 H new ATOM 0 HA SER A 14 12.542 3.502 -28.584 1.00 0.00 H new ATOM 0 HB2 SER A 14 11.175 5.915 -29.658 1.00 0.00 H new ATOM 0 HB3 SER A 14 11.977 4.611 -30.511 1.00 0.00 H new ATOM 0 HG SER A 14 9.681 4.597 -30.842 1.00 0.00 H new ATOM 234 N LYS A 15 11.857 6.143 -26.796 1.00 0.00 N ATOM 235 CA LYS A 15 12.443 7.240 -26.034 1.00 0.00 C ATOM 236 C LYS A 15 13.144 6.719 -24.783 1.00 0.00 C ATOM 237 O LYS A 15 14.164 7.263 -24.359 1.00 0.00 O ATOM 238 CB LYS A 15 11.363 8.250 -25.642 1.00 0.00 C ATOM 239 CG LYS A 15 11.062 9.271 -26.727 1.00 0.00 C ATOM 240 CD LYS A 15 10.435 10.529 -26.151 1.00 0.00 C ATOM 241 CE LYS A 15 10.373 11.644 -27.183 1.00 0.00 C ATOM 242 NZ LYS A 15 10.203 12.980 -26.548 1.00 0.00 N ATOM 0 H LYS A 15 10.866 5.984 -26.612 1.00 0.00 H new ATOM 0 HA LYS A 15 13.182 7.734 -26.665 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.447 7.713 -25.396 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.678 8.774 -24.739 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.983 9.529 -27.250 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.389 8.833 -27.464 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.429 10.305 -25.795 1.00 0.00 H new ATOM 0 HD3 LYS A 15 11.012 10.862 -25.288 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.286 11.639 -27.778 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.545 11.459 -27.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.165 13.713 -27.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.319 12.994 -26.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.006 13.168 -25.914 1.00 0.00 H new ATOM 256 N CYS A 16 12.592 5.662 -24.197 1.00 0.00 N ATOM 257 CA CYS A 16 13.165 5.067 -22.996 1.00 0.00 C ATOM 258 C CYS A 16 14.623 4.679 -23.223 1.00 0.00 C ATOM 259 O CYS A 16 15.410 4.605 -22.280 1.00 0.00 O ATOM 260 CB CYS A 16 12.357 3.837 -22.576 1.00 0.00 C ATOM 261 SG CYS A 16 11.767 3.888 -20.854 1.00 0.00 S ATOM 0 H CYS A 16 11.748 5.200 -24.535 1.00 0.00 H new ATOM 0 HA CYS A 16 13.126 5.809 -22.199 1.00 0.00 H new ATOM 0 HB2 CYS A 16 11.499 3.735 -23.240 1.00 0.00 H new ATOM 0 HB3 CYS A 16 12.972 2.948 -22.712 1.00 0.00 H new ATOM 266 N GLN A 17 14.974 4.431 -24.481 1.00 0.00 N ATOM 267 CA GLN A 17 16.337 4.050 -24.832 1.00 0.00 C ATOM 268 C GLN A 17 17.340 5.076 -24.313 1.00 0.00 C ATOM 269 O GLN A 17 18.511 4.760 -24.095 1.00 0.00 O ATOM 270 CB GLN A 17 16.475 3.907 -26.349 1.00 0.00 C ATOM 271 CG GLN A 17 16.210 2.498 -26.853 1.00 0.00 C ATOM 272 CD GLN A 17 17.063 2.138 -28.054 1.00 0.00 C ATOM 273 OE1 GLN A 17 16.737 2.489 -29.189 1.00 0.00 O ATOM 274 NE2 GLN A 17 18.163 1.436 -27.811 1.00 0.00 N ATOM 0 H GLN A 17 14.334 4.487 -25.273 1.00 0.00 H new ATOM 0 HA GLN A 17 16.551 3.090 -24.363 1.00 0.00 H new ATOM 0 HB2 GLN A 17 15.782 4.594 -26.835 1.00 0.00 H new ATOM 0 HB3 GLN A 17 17.481 4.206 -26.644 1.00 0.00 H new ATOM 0 HG2 GLN A 17 16.402 1.787 -26.050 1.00 0.00 H new ATOM 0 HG3 GLN A 17 15.157 2.403 -27.118 1.00 0.00 H new ATOM 0 HE21 GLN A 17 18.395 1.166 -26.855 1.00 0.00 H new ATOM 0 HE22 GLN A 17 18.776 1.166 -28.580 1.00 0.00 H new ATOM 283 N LEU A 18 16.875 6.304 -24.117 1.00 0.00 N ATOM 284 CA LEU A 18 17.731 7.377 -23.623 1.00 0.00 C ATOM 285 C LEU A 18 17.385 7.730 -22.180 1.00 0.00 C ATOM 286 O LEU A 18 16.298 8.234 -21.897 1.00 0.00 O ATOM 287 CB LEU A 18 17.593 8.616 -24.510 1.00 0.00 C ATOM 288 CG LEU A 18 17.791 8.393 -26.010 1.00 0.00 C ATOM 289 CD1 LEU A 18 17.519 9.675 -26.780 1.00 0.00 C ATOM 290 CD2 LEU A 18 19.198 7.887 -26.292 1.00 0.00 C ATOM 0 H LEU A 18 15.909 6.582 -24.293 1.00 0.00 H new ATOM 0 HA LEU A 18 18.763 7.028 -23.655 1.00 0.00 H new ATOM 0 HB2 LEU A 18 16.602 9.041 -24.354 1.00 0.00 H new ATOM 0 HB3 LEU A 18 18.315 9.360 -24.175 1.00 0.00 H new ATOM 0 HG LEU A 18 17.081 7.636 -26.343 1.00 0.00 H new ATOM 0 HD11 LEU A 18 17.665 9.497 -27.845 1.00 0.00 H new ATOM 0 HD12 LEU A 18 16.492 9.995 -26.603 1.00 0.00 H new ATOM 0 HD13 LEU A 18 18.205 10.453 -26.445 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.321 7.734 -27.364 1.00 0.00 H new ATOM 0 HD22 LEU A 18 19.925 8.621 -25.944 1.00 0.00 H new ATOM 0 HD23 LEU A 18 19.357 6.943 -25.770 1.00 0.00 H new ATOM 302 N ALA A 19 18.317 7.462 -21.271 1.00 0.00 N ATOM 303 CA ALA A 19 18.112 7.755 -19.858 1.00 0.00 C ATOM 304 C ALA A 19 17.859 9.243 -19.637 1.00 0.00 C ATOM 305 O ALA A 19 17.105 9.627 -18.743 1.00 0.00 O ATOM 306 CB ALA A 19 19.312 7.295 -19.044 1.00 0.00 C ATOM 0 H ALA A 19 19.221 7.043 -21.488 1.00 0.00 H new ATOM 0 HA ALA A 19 17.230 7.210 -19.523 1.00 0.00 H new ATOM 0 HB1 ALA A 19 19.145 7.520 -17.991 1.00 0.00 H new ATOM 0 HB2 ALA A 19 19.446 6.220 -19.169 1.00 0.00 H new ATOM 0 HB3 ALA A 19 20.206 7.814 -19.389 1.00 0.00 H new ATOM 312 N ASN A 20 18.494 10.074 -20.456 1.00 0.00 N ATOM 313 CA ASN A 20 18.338 11.520 -20.348 1.00 0.00 C ATOM 314 C ASN A 20 16.924 11.945 -20.732 1.00 0.00 C ATOM 315 O ASN A 20 16.472 13.030 -20.367 1.00 0.00 O ATOM 316 CB ASN A 20 19.357 12.232 -21.241 1.00 0.00 C ATOM 317 CG ASN A 20 20.689 11.508 -21.289 1.00 0.00 C ATOM 318 OD1 ASN A 20 20.850 10.630 -22.272 1.00 0.00 O flip ATOM 319 ND2 ASN A 20 21.562 11.736 -20.452 1.00 0.00 N flip ATOM 0 H ASN A 20 19.121 9.772 -21.201 1.00 0.00 H new ATOM 0 HA ASN A 20 18.514 11.803 -19.310 1.00 0.00 H new ATOM 0 HB2 ASN A 20 18.955 12.316 -22.251 1.00 0.00 H new ATOM 0 HB3 ASN A 20 19.511 13.247 -20.874 1.00 0.00 H new ATOM 0 HD21 ASN A 20 21.395 12.419 -19.714 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.453 11.242 -20.497 1.00 0.00 H new ATOM 326 N GLN A 21 16.233 11.083 -21.470 1.00 0.00 N ATOM 327 CA GLN A 21 14.871 11.370 -21.904 1.00 0.00 C ATOM 328 C GLN A 21 13.868 11.038 -20.803 1.00 0.00 C ATOM 329 O GLN A 21 13.096 11.896 -20.374 1.00 0.00 O ATOM 330 CB GLN A 21 14.538 10.576 -23.169 1.00 0.00 C ATOM 331 CG GLN A 21 14.833 11.331 -24.455 1.00 0.00 C ATOM 332 CD GLN A 21 13.628 12.090 -24.976 1.00 0.00 C ATOM 333 OE1 GLN A 21 13.063 11.744 -26.014 1.00 0.00 O ATOM 334 NE2 GLN A 21 13.227 13.131 -24.255 1.00 0.00 N ATOM 0 H GLN A 21 16.593 10.181 -21.780 1.00 0.00 H new ATOM 0 HA GLN A 21 14.803 12.435 -22.124 1.00 0.00 H new ATOM 0 HB2 GLN A 21 15.106 9.646 -23.165 1.00 0.00 H new ATOM 0 HB3 GLN A 21 13.483 10.305 -23.151 1.00 0.00 H new ATOM 0 HG2 GLN A 21 15.651 12.030 -24.282 1.00 0.00 H new ATOM 0 HG3 GLN A 21 15.171 10.627 -25.216 1.00 0.00 H new ATOM 0 HE21 GLN A 21 13.725 13.382 -23.401 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.421 13.679 -24.555 1.00 0.00 H new ATOM 343 N CYS A 22 13.885 9.789 -20.351 1.00 0.00 N ATOM 344 CA CYS A 22 12.977 9.343 -19.301 1.00 0.00 C ATOM 345 C CYS A 22 13.060 10.260 -18.085 1.00 0.00 C ATOM 346 O CYS A 22 12.039 10.670 -17.533 1.00 0.00 O ATOM 347 CB CYS A 22 13.304 7.905 -18.892 1.00 0.00 C ATOM 348 SG CYS A 22 11.870 6.961 -18.284 1.00 0.00 S ATOM 0 H CYS A 22 14.518 9.067 -20.696 1.00 0.00 H new ATOM 0 HA CYS A 22 11.961 9.380 -19.694 1.00 0.00 H new ATOM 0 HB2 CYS A 22 13.732 7.384 -19.748 1.00 0.00 H new ATOM 0 HB3 CYS A 22 14.069 7.924 -18.115 1.00 0.00 H new ATOM 353 N ASN A 23 14.282 10.579 -17.673 1.00 0.00 N ATOM 354 CA ASN A 23 14.499 11.448 -16.522 1.00 0.00 C ATOM 355 C ASN A 23 13.992 12.860 -16.803 1.00 0.00 C ATOM 356 O ASN A 23 13.112 13.365 -16.106 1.00 0.00 O ATOM 357 CB ASN A 23 15.985 11.490 -16.161 1.00 0.00 C ATOM 358 CG ASN A 23 16.232 12.118 -14.802 1.00 0.00 C ATOM 359 OD1 ASN A 23 16.115 11.457 -13.770 1.00 0.00 O ATOM 360 ND2 ASN A 23 16.576 13.400 -14.797 1.00 0.00 N ATOM 0 H ASN A 23 15.138 10.249 -18.119 1.00 0.00 H new ATOM 0 HA ASN A 23 13.939 11.041 -15.680 1.00 0.00 H new ATOM 0 HB2 ASN A 23 16.387 10.477 -16.169 1.00 0.00 H new ATOM 0 HB3 ASN A 23 16.525 12.053 -16.922 1.00 0.00 H new ATOM 0 HD21 ASN A 23 16.755 13.876 -13.913 1.00 0.00 H new ATOM 0 HD22 ASN A 23 16.661 13.909 -15.677 1.00 0.00 H new ATOM 367 N TYR A 24 14.554 13.490 -17.829 1.00 0.00 N ATOM 368 CA TYR A 24 14.161 14.844 -18.202 1.00 0.00 C ATOM 369 C TYR A 24 12.644 14.956 -18.327 1.00 0.00 C ATOM 370 O TYR A 24 12.035 15.894 -17.812 1.00 0.00 O ATOM 371 CB TYR A 24 14.824 15.245 -19.521 1.00 0.00 C ATOM 372 CG TYR A 24 14.526 16.666 -19.941 1.00 0.00 C ATOM 373 CD1 TYR A 24 14.959 17.743 -19.177 1.00 0.00 C ATOM 374 CD2 TYR A 24 13.812 16.933 -21.103 1.00 0.00 C ATOM 375 CE1 TYR A 24 14.688 19.043 -19.556 1.00 0.00 C ATOM 376 CE2 TYR A 24 13.537 18.230 -21.491 1.00 0.00 C ATOM 377 CZ TYR A 24 13.977 19.282 -20.714 1.00 0.00 C ATOM 378 OH TYR A 24 13.706 20.576 -21.097 1.00 0.00 O ATOM 0 H TYR A 24 15.283 13.085 -18.417 1.00 0.00 H new ATOM 0 HA TYR A 24 14.494 15.521 -17.415 1.00 0.00 H new ATOM 0 HB2 TYR A 24 15.903 15.121 -19.428 1.00 0.00 H new ATOM 0 HB3 TYR A 24 14.492 14.566 -20.306 1.00 0.00 H new ATOM 0 HD1 TYR A 24 15.517 17.560 -18.271 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.466 16.112 -21.713 1.00 0.00 H new ATOM 0 HE1 TYR A 24 15.031 19.868 -18.949 1.00 0.00 H new ATOM 0 HE2 TYR A 24 12.981 18.419 -22.397 1.00 0.00 H new ATOM 0 HH TYR A 24 13.198 20.570 -21.935 1.00 0.00 H new ATOM 388 N ASP A 25 12.042 13.993 -19.015 1.00 0.00 N ATOM 389 CA ASP A 25 10.596 13.981 -19.208 1.00 0.00 C ATOM 390 C ASP A 25 9.873 13.764 -17.883 1.00 0.00 C ATOM 391 O ASP A 25 8.961 14.513 -17.531 1.00 0.00 O ATOM 392 CB ASP A 25 10.202 12.888 -20.203 1.00 0.00 C ATOM 393 CG ASP A 25 8.971 13.255 -21.008 1.00 0.00 C ATOM 394 OD1 ASP A 25 7.879 13.352 -20.411 1.00 0.00 O ATOM 395 OD2 ASP A 25 9.100 13.443 -22.236 1.00 0.00 O ATOM 0 H ASP A 25 12.532 13.210 -19.449 1.00 0.00 H new ATOM 0 HA ASP A 25 10.300 14.950 -19.609 1.00 0.00 H new ATOM 0 HB2 ASP A 25 11.034 12.701 -20.882 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.016 11.959 -19.664 1.00 0.00 H new ATOM 400 N CYS A 26 10.285 12.735 -17.151 1.00 0.00 N ATOM 401 CA CYS A 26 9.677 12.418 -15.864 1.00 0.00 C ATOM 402 C CYS A 26 9.707 13.628 -14.935 1.00 0.00 C ATOM 403 O CYS A 26 8.710 13.956 -14.292 1.00 0.00 O ATOM 404 CB CYS A 26 10.402 11.240 -15.210 1.00 0.00 C ATOM 405 SG CYS A 26 9.910 10.931 -13.483 1.00 0.00 S ATOM 0 H CYS A 26 11.038 12.105 -17.427 1.00 0.00 H new ATOM 0 HA CYS A 26 8.637 12.143 -16.040 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.214 10.341 -15.797 1.00 0.00 H new ATOM 0 HB3 CYS A 26 11.476 11.424 -15.243 1.00 0.00 H new ATOM 410 N LYS A 27 10.858 14.288 -14.870 1.00 0.00 N ATOM 411 CA LYS A 27 11.020 15.463 -14.022 1.00 0.00 C ATOM 412 C LYS A 27 10.377 16.689 -14.662 1.00 0.00 C ATOM 413 O LYS A 27 10.366 17.773 -14.077 1.00 0.00 O ATOM 414 CB LYS A 27 12.505 15.729 -13.762 1.00 0.00 C ATOM 415 CG LYS A 27 12.761 16.618 -12.558 1.00 0.00 C ATOM 416 CD LYS A 27 13.249 17.995 -12.975 1.00 0.00 C ATOM 417 CE LYS A 27 14.568 17.916 -13.728 1.00 0.00 C ATOM 418 NZ LYS A 27 15.264 19.232 -13.768 1.00 0.00 N ATOM 0 H LYS A 27 11.693 14.029 -15.395 1.00 0.00 H new ATOM 0 HA LYS A 27 10.521 15.267 -13.073 1.00 0.00 H new ATOM 0 HB2 LYS A 27 13.016 14.777 -13.616 1.00 0.00 H new ATOM 0 HB3 LYS A 27 12.943 16.193 -14.646 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.845 16.717 -11.976 1.00 0.00 H new ATOM 0 HG3 LYS A 27 13.501 16.150 -11.910 1.00 0.00 H new ATOM 0 HD2 LYS A 27 12.498 18.473 -13.604 1.00 0.00 H new ATOM 0 HD3 LYS A 27 13.370 18.622 -12.092 1.00 0.00 H new ATOM 0 HE2 LYS A 27 15.214 17.178 -13.252 1.00 0.00 H new ATOM 0 HE3 LYS A 27 14.385 17.571 -14.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 16.158 19.136 -14.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 14.659 19.931 -14.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 15.462 19.550 -12.798 1.00 0.00 H new ATOM 432 N LEU A 28 9.842 16.511 -15.865 1.00 0.00 N ATOM 433 CA LEU A 28 9.196 17.603 -16.584 1.00 0.00 C ATOM 434 C LEU A 28 7.679 17.524 -16.445 1.00 0.00 C ATOM 435 O LEU A 28 7.029 18.497 -16.062 1.00 0.00 O ATOM 436 CB LEU A 28 9.586 17.567 -18.063 1.00 0.00 C ATOM 437 CG LEU A 28 8.931 18.622 -18.955 1.00 0.00 C ATOM 438 CD1 LEU A 28 9.653 19.954 -18.827 1.00 0.00 C ATOM 439 CD2 LEU A 28 8.916 18.158 -20.405 1.00 0.00 C ATOM 0 H LEU A 28 9.843 15.621 -16.363 1.00 0.00 H new ATOM 0 HA LEU A 28 9.534 18.543 -16.148 1.00 0.00 H new ATOM 0 HB2 LEU A 28 10.668 17.679 -18.136 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.340 16.582 -18.459 1.00 0.00 H new ATOM 0 HG LEU A 28 7.901 18.759 -18.627 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.172 20.692 -19.469 1.00 0.00 H new ATOM 0 HD12 LEU A 28 9.612 20.292 -17.792 1.00 0.00 H new ATOM 0 HD13 LEU A 28 10.694 19.834 -19.128 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.446 18.921 -21.026 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.938 17.992 -20.745 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.352 17.228 -20.484 1.00 0.00 H new ATOM 451 N ASP A 29 7.121 16.359 -16.756 1.00 0.00 N ATOM 452 CA ASP A 29 5.681 16.152 -16.663 1.00 0.00 C ATOM 453 C ASP A 29 5.283 15.729 -15.252 1.00 0.00 C ATOM 454 O ASP A 29 4.351 16.281 -14.667 1.00 0.00 O ATOM 455 CB ASP A 29 5.230 15.094 -17.671 1.00 0.00 C ATOM 456 CG ASP A 29 4.528 15.699 -18.871 1.00 0.00 C ATOM 457 OD1 ASP A 29 5.222 16.267 -19.740 1.00 0.00 O ATOM 458 OD2 ASP A 29 3.285 15.605 -18.941 1.00 0.00 O ATOM 0 H ASP A 29 7.644 15.544 -17.075 1.00 0.00 H new ATOM 0 HA ASP A 29 5.188 17.096 -16.893 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.097 14.526 -18.009 1.00 0.00 H new ATOM 0 HB3 ASP A 29 4.560 14.390 -17.179 1.00 0.00 H new ATOM 463 N LYS A 30 5.995 14.747 -14.711 1.00 0.00 N ATOM 464 CA LYS A 30 5.718 14.250 -13.369 1.00 0.00 C ATOM 465 C LYS A 30 6.445 15.084 -12.318 1.00 0.00 C ATOM 466 O LYS A 30 6.116 15.031 -11.133 1.00 0.00 O ATOM 467 CB LYS A 30 6.137 12.783 -13.249 1.00 0.00 C ATOM 468 CG LYS A 30 5.676 11.922 -14.413 1.00 0.00 C ATOM 469 CD LYS A 30 4.843 10.743 -13.939 1.00 0.00 C ATOM 470 CE LYS A 30 4.063 10.115 -15.084 1.00 0.00 C ATOM 471 NZ LYS A 30 2.715 9.655 -14.650 1.00 0.00 N ATOM 0 H LYS A 30 6.769 14.279 -15.182 1.00 0.00 H new ATOM 0 HA LYS A 30 4.645 14.331 -13.194 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.223 12.729 -13.176 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.734 12.373 -12.323 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.091 12.527 -15.105 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.544 11.558 -14.963 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.494 9.995 -13.487 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.151 11.073 -13.164 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.957 10.839 -15.892 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.623 9.270 -15.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.325 9.003 -15.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.793 9.164 -13.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.084 10.475 -14.550 1.00 0.00 H new ATOM 485 N HIS A 31 7.434 15.854 -12.761 1.00 0.00 N ATOM 486 CA HIS A 31 8.205 16.701 -11.859 1.00 0.00 C ATOM 487 C HIS A 31 8.832 15.875 -10.741 1.00 0.00 C ATOM 488 O HIS A 31 9.064 16.375 -9.641 1.00 0.00 O ATOM 489 CB HIS A 31 7.316 17.793 -11.265 1.00 0.00 C ATOM 490 CG HIS A 31 6.667 18.665 -12.296 1.00 0.00 C ATOM 491 ND1 HIS A 31 5.317 18.625 -12.574 1.00 0.00 N ATOM 492 CD2 HIS A 31 7.191 19.605 -13.116 1.00 0.00 C ATOM 493 CE1 HIS A 31 5.039 19.501 -13.523 1.00 0.00 C ATOM 494 NE2 HIS A 31 6.159 20.110 -13.869 1.00 0.00 N ATOM 0 H HIS A 31 7.720 15.909 -13.739 1.00 0.00 H new ATOM 0 HA HIS A 31 9.005 17.168 -12.434 1.00 0.00 H new ATOM 0 HB2 HIS A 31 6.542 17.328 -10.655 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.915 18.415 -10.600 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.228 19.903 -13.169 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.062 19.688 -13.944 1.00 0.00 H new ATOM 0 HE2 HIS A 31 6.244 20.837 -14.580 1.00 0.00 H new ATOM 502 N ALA A 32 9.104 14.606 -11.030 1.00 0.00 N ATOM 503 CA ALA A 32 9.704 13.711 -10.049 1.00 0.00 C ATOM 504 C ALA A 32 11.202 13.968 -9.916 1.00 0.00 C ATOM 505 O ALA A 32 11.838 14.477 -10.838 1.00 0.00 O ATOM 506 CB ALA A 32 9.448 12.261 -10.432 1.00 0.00 C ATOM 0 H ALA A 32 8.918 14.175 -11.936 1.00 0.00 H new ATOM 0 HA ALA A 32 9.240 13.908 -9.082 1.00 0.00 H new ATOM 0 HB1 ALA A 32 9.902 11.603 -9.691 1.00 0.00 H new ATOM 0 HB2 ALA A 32 8.374 12.079 -10.470 1.00 0.00 H new ATOM 0 HB3 ALA A 32 9.885 12.061 -11.410 1.00 0.00 H new ATOM 512 N ARG A 33 11.758 13.612 -8.762 1.00 0.00 N ATOM 513 CA ARG A 33 13.180 13.807 -8.508 1.00 0.00 C ATOM 514 C ARG A 33 14.019 13.237 -9.648 1.00 0.00 C ATOM 515 O ARG A 33 14.972 13.868 -10.106 1.00 0.00 O ATOM 516 CB ARG A 33 13.579 13.146 -7.187 1.00 0.00 C ATOM 517 CG ARG A 33 13.149 13.930 -5.959 1.00 0.00 C ATOM 518 CD ARG A 33 13.986 13.566 -4.743 1.00 0.00 C ATOM 519 NE ARG A 33 13.165 13.369 -3.551 1.00 0.00 N ATOM 520 CZ ARG A 33 12.720 14.364 -2.793 1.00 0.00 C ATOM 521 NH1 ARG A 33 13.014 15.620 -3.101 1.00 0.00 N ATOM 522 NH2 ARG A 33 11.977 14.104 -1.724 1.00 0.00 N ATOM 0 H ARG A 33 11.245 13.187 -7.989 1.00 0.00 H new ATOM 0 HA ARG A 33 13.368 14.879 -8.442 1.00 0.00 H new ATOM 0 HB2 ARG A 33 13.141 12.149 -7.143 1.00 0.00 H new ATOM 0 HB3 ARG A 33 14.661 13.020 -7.166 1.00 0.00 H new ATOM 0 HG2 ARG A 33 13.240 14.998 -6.158 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.097 13.733 -5.750 1.00 0.00 H new ATOM 0 HD2 ARG A 33 14.549 12.656 -4.950 1.00 0.00 H new ATOM 0 HD3 ARG A 33 14.714 14.355 -4.555 1.00 0.00 H new ATOM 0 HE ARG A 33 12.920 12.415 -3.287 1.00 0.00 H new ATOM 0 HH11 ARG A 33 13.584 15.824 -3.922 1.00 0.00 H new ATOM 0 HH12 ARG A 33 12.671 16.382 -2.517 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.748 13.139 -1.485 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.635 14.869 -1.142 1.00 0.00 H new ATOM 536 N SER A 34 13.658 12.041 -10.101 1.00 0.00 N ATOM 537 CA SER A 34 14.380 11.384 -11.184 1.00 0.00 C ATOM 538 C SER A 34 13.464 10.434 -11.950 1.00 0.00 C ATOM 539 O SER A 34 12.263 10.371 -11.694 1.00 0.00 O ATOM 540 CB SER A 34 15.583 10.616 -10.631 1.00 0.00 C ATOM 541 OG SER A 34 15.622 10.679 -9.216 1.00 0.00 O ATOM 0 H SER A 34 12.870 11.507 -9.735 1.00 0.00 H new ATOM 0 HA SER A 34 14.733 12.153 -11.871 1.00 0.00 H new ATOM 0 HB2 SER A 34 15.532 9.575 -10.950 1.00 0.00 H new ATOM 0 HB3 SER A 34 16.503 11.031 -11.042 1.00 0.00 H new ATOM 0 HG SER A 34 16.399 10.180 -8.888 1.00 0.00 H new ATOM 547 N GLY A 35 14.043 9.696 -12.892 1.00 0.00 N ATOM 548 CA GLY A 35 13.265 8.759 -13.682 1.00 0.00 C ATOM 549 C GLY A 35 14.134 7.755 -14.412 1.00 0.00 C ATOM 550 O GLY A 35 15.071 8.131 -15.116 1.00 0.00 O ATOM 0 H GLY A 35 15.036 9.730 -13.122 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.571 8.228 -13.031 1.00 0.00 H new ATOM 0 HA3 GLY A 35 12.665 9.310 -14.406 1.00 0.00 H new ATOM 554 N GLU A 36 13.824 6.473 -14.244 1.00 0.00 N ATOM 555 CA GLU A 36 14.587 5.412 -14.891 1.00 0.00 C ATOM 556 C GLU A 36 13.684 4.552 -15.771 1.00 0.00 C ATOM 557 O GLU A 36 12.460 4.692 -15.749 1.00 0.00 O ATOM 558 CB GLU A 36 15.278 4.538 -13.843 1.00 0.00 C ATOM 559 CG GLU A 36 16.667 5.023 -13.466 1.00 0.00 C ATOM 560 CD GLU A 36 16.672 5.850 -12.195 1.00 0.00 C ATOM 561 OE1 GLU A 36 15.704 6.607 -11.975 1.00 0.00 O ATOM 562 OE2 GLU A 36 17.645 5.739 -11.420 1.00 0.00 O ATOM 0 H GLU A 36 13.051 6.144 -13.666 1.00 0.00 H new ATOM 0 HA GLU A 36 15.344 5.877 -15.522 1.00 0.00 H new ATOM 0 HB2 GLU A 36 14.659 4.503 -12.946 1.00 0.00 H new ATOM 0 HB3 GLU A 36 15.349 3.518 -14.222 1.00 0.00 H new ATOM 0 HG2 GLU A 36 17.325 4.164 -13.338 1.00 0.00 H new ATOM 0 HG3 GLU A 36 17.074 5.618 -14.284 1.00 0.00 H new ATOM 569 N CYS A 37 14.296 3.663 -16.546 1.00 0.00 N ATOM 570 CA CYS A 37 13.550 2.780 -17.435 1.00 0.00 C ATOM 571 C CYS A 37 13.657 1.329 -16.976 1.00 0.00 C ATOM 572 O CYS A 37 14.715 0.884 -16.531 1.00 0.00 O ATOM 573 CB CYS A 37 14.064 2.913 -18.869 1.00 0.00 C ATOM 574 SG CYS A 37 13.500 4.418 -19.726 1.00 0.00 S ATOM 0 H CYS A 37 15.307 3.535 -16.576 1.00 0.00 H new ATOM 0 HA CYS A 37 12.501 3.075 -17.404 1.00 0.00 H new ATOM 0 HB2 CYS A 37 15.154 2.903 -18.855 1.00 0.00 H new ATOM 0 HB3 CYS A 37 13.744 2.041 -19.440 1.00 0.00 H new ATOM 579 N PHE A 38 12.555 0.595 -17.088 1.00 0.00 N ATOM 580 CA PHE A 38 12.524 -0.806 -16.684 1.00 0.00 C ATOM 581 C PHE A 38 12.254 -1.711 -17.882 1.00 0.00 C ATOM 582 O PHE A 38 11.710 -1.272 -18.896 1.00 0.00 O ATOM 583 CB PHE A 38 11.455 -1.026 -15.613 1.00 0.00 C ATOM 584 CG PHE A 38 11.946 -0.778 -14.215 1.00 0.00 C ATOM 585 CD1 PHE A 38 12.495 0.445 -13.867 1.00 0.00 C ATOM 586 CD2 PHE A 38 11.859 -1.769 -13.250 1.00 0.00 C ATOM 587 CE1 PHE A 38 12.948 0.677 -12.581 1.00 0.00 C ATOM 588 CE2 PHE A 38 12.310 -1.542 -11.963 1.00 0.00 C ATOM 589 CZ PHE A 38 12.856 -0.318 -11.629 1.00 0.00 C ATOM 0 H PHE A 38 11.671 0.947 -17.455 1.00 0.00 H new ATOM 0 HA PHE A 38 13.500 -1.061 -16.271 1.00 0.00 H new ATOM 0 HB2 PHE A 38 10.610 -0.368 -15.815 1.00 0.00 H new ATOM 0 HB3 PHE A 38 11.087 -2.049 -15.684 1.00 0.00 H new ATOM 0 HD1 PHE A 38 12.570 1.227 -14.608 1.00 0.00 H new ATOM 0 HD2 PHE A 38 11.434 -2.728 -13.506 1.00 0.00 H new ATOM 0 HE1 PHE A 38 13.373 1.635 -12.322 1.00 0.00 H new ATOM 0 HE2 PHE A 38 12.235 -2.321 -11.219 1.00 0.00 H new ATOM 0 HZ PHE A 38 13.210 -0.140 -10.624 1.00 0.00 H new ATOM 599 N TYR A 39 12.638 -2.976 -17.758 1.00 0.00 N ATOM 600 CA TYR A 39 12.441 -3.944 -18.831 1.00 0.00 C ATOM 601 C TYR A 39 11.251 -4.851 -18.534 1.00 0.00 C ATOM 602 O TYR A 39 11.392 -5.887 -17.884 1.00 0.00 O ATOM 603 CB TYR A 39 13.703 -4.786 -19.026 1.00 0.00 C ATOM 604 CG TYR A 39 14.361 -4.588 -20.372 1.00 0.00 C ATOM 605 CD1 TYR A 39 13.615 -4.625 -21.544 1.00 0.00 C ATOM 606 CD2 TYR A 39 15.729 -4.367 -20.473 1.00 0.00 C ATOM 607 CE1 TYR A 39 14.212 -4.445 -22.777 1.00 0.00 C ATOM 608 CE2 TYR A 39 16.334 -4.185 -21.702 1.00 0.00 C ATOM 609 CZ TYR A 39 15.572 -4.225 -22.850 1.00 0.00 C ATOM 610 OH TYR A 39 16.172 -4.046 -24.076 1.00 0.00 O ATOM 0 H TYR A 39 13.088 -3.356 -16.925 1.00 0.00 H new ATOM 0 HA TYR A 39 12.235 -3.394 -19.749 1.00 0.00 H new ATOM 0 HB2 TYR A 39 14.419 -4.540 -18.242 1.00 0.00 H new ATOM 0 HB3 TYR A 39 13.449 -5.839 -18.907 1.00 0.00 H new ATOM 0 HD1 TYR A 39 12.550 -4.797 -21.490 1.00 0.00 H new ATOM 0 HD2 TYR A 39 16.330 -4.337 -19.576 1.00 0.00 H new ATOM 0 HE1 TYR A 39 13.618 -4.476 -23.678 1.00 0.00 H new ATOM 0 HE2 TYR A 39 17.398 -4.012 -21.763 1.00 0.00 H new ATOM 0 HH TYR A 39 17.133 -3.901 -23.952 1.00 0.00 H new ATOM 620 N LYS A 40 10.078 -4.455 -19.017 1.00 0.00 N ATOM 621 CA LYS A 40 8.862 -5.231 -18.807 1.00 0.00 C ATOM 622 C LYS A 40 8.523 -6.057 -20.044 1.00 0.00 C ATOM 623 O LYS A 40 9.175 -5.934 -21.080 1.00 0.00 O ATOM 624 CB LYS A 40 7.694 -4.304 -18.462 1.00 0.00 C ATOM 625 CG LYS A 40 7.483 -4.121 -16.970 1.00 0.00 C ATOM 626 CD LYS A 40 8.353 -3.004 -16.417 1.00 0.00 C ATOM 627 CE LYS A 40 8.663 -3.217 -14.943 1.00 0.00 C ATOM 628 NZ LYS A 40 8.078 -2.144 -14.092 1.00 0.00 N ATOM 0 H LYS A 40 9.944 -3.600 -19.557 1.00 0.00 H new ATOM 0 HA LYS A 40 9.035 -5.912 -17.974 1.00 0.00 H new ATOM 0 HB2 LYS A 40 7.868 -3.329 -18.918 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.781 -4.704 -18.903 1.00 0.00 H new ATOM 0 HG2 LYS A 40 6.434 -3.897 -16.775 1.00 0.00 H new ATOM 0 HG3 LYS A 40 7.712 -5.052 -16.452 1.00 0.00 H new ATOM 0 HD2 LYS A 40 9.284 -2.953 -16.982 1.00 0.00 H new ATOM 0 HD3 LYS A 40 7.847 -2.048 -16.549 1.00 0.00 H new ATOM 0 HE2 LYS A 40 8.274 -4.184 -14.626 1.00 0.00 H new ATOM 0 HE3 LYS A 40 9.743 -3.246 -14.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 8.645 -2.040 -13.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.079 -1.246 -14.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 7.101 -2.396 -13.838 1.00 0.00 H new ATOM 642 N GLU A 41 7.498 -6.895 -19.927 1.00 0.00 N ATOM 643 CA GLU A 41 7.073 -7.740 -21.037 1.00 0.00 C ATOM 644 C GLU A 41 8.223 -8.613 -21.528 1.00 0.00 C ATOM 645 O GLU A 41 9.229 -8.782 -20.838 1.00 0.00 O ATOM 646 CB GLU A 41 6.543 -6.880 -22.187 1.00 0.00 C ATOM 647 CG GLU A 41 5.265 -7.416 -22.809 1.00 0.00 C ATOM 648 CD GLU A 41 5.134 -7.055 -24.276 1.00 0.00 C ATOM 649 OE1 GLU A 41 5.928 -7.573 -25.088 1.00 0.00 O ATOM 650 OE2 GLU A 41 4.236 -6.253 -24.611 1.00 0.00 O ATOM 0 H GLU A 41 6.947 -7.007 -19.076 1.00 0.00 H new ATOM 0 HA GLU A 41 6.274 -8.390 -20.680 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.363 -5.869 -21.820 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.310 -6.807 -22.958 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.240 -8.500 -22.702 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.407 -7.022 -22.264 1.00 0.00 H new ATOM 657 N LYS A 42 8.068 -9.168 -22.726 1.00 0.00 N ATOM 658 CA LYS A 42 9.093 -10.024 -23.312 1.00 0.00 C ATOM 659 C LYS A 42 10.200 -9.189 -23.948 1.00 0.00 C ATOM 660 O LYS A 42 11.385 -9.439 -23.723 1.00 0.00 O ATOM 661 CB LYS A 42 8.473 -10.952 -24.360 1.00 0.00 C ATOM 662 CG LYS A 42 8.891 -12.404 -24.209 1.00 0.00 C ATOM 663 CD LYS A 42 9.428 -12.968 -25.513 1.00 0.00 C ATOM 664 CE LYS A 42 9.528 -14.485 -25.465 1.00 0.00 C ATOM 665 NZ LYS A 42 9.590 -15.081 -26.828 1.00 0.00 N ATOM 0 H LYS A 42 7.242 -9.040 -23.310 1.00 0.00 H new ATOM 0 HA LYS A 42 9.529 -10.626 -22.515 1.00 0.00 H new ATOM 0 HB2 LYS A 42 7.387 -10.886 -24.294 1.00 0.00 H new ATOM 0 HB3 LYS A 42 8.754 -10.603 -25.354 1.00 0.00 H new ATOM 0 HG2 LYS A 42 9.654 -12.485 -23.435 1.00 0.00 H new ATOM 0 HG3 LYS A 42 8.038 -12.997 -23.879 1.00 0.00 H new ATOM 0 HD2 LYS A 42 8.776 -12.671 -26.335 1.00 0.00 H new ATOM 0 HD3 LYS A 42 10.411 -12.544 -25.717 1.00 0.00 H new ATOM 0 HE2 LYS A 42 10.416 -14.773 -24.902 1.00 0.00 H new ATOM 0 HE3 LYS A 42 8.668 -14.889 -24.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 9.658 -16.116 -26.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 8.731 -14.828 -27.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 10.425 -14.716 -27.329 1.00 0.00 H new ATOM 679 N ARG A 43 9.807 -8.198 -24.741 1.00 0.00 N ATOM 680 CA ARG A 43 10.767 -7.327 -25.408 1.00 0.00 C ATOM 681 C ARG A 43 10.463 -5.860 -25.119 1.00 0.00 C ATOM 682 O ARG A 43 11.371 -5.040 -24.998 1.00 0.00 O ATOM 683 CB ARG A 43 10.749 -7.575 -26.918 1.00 0.00 C ATOM 684 CG ARG A 43 11.116 -8.998 -27.305 1.00 0.00 C ATOM 685 CD ARG A 43 12.620 -9.163 -27.461 1.00 0.00 C ATOM 686 NE ARG A 43 12.962 -10.046 -28.573 1.00 0.00 N ATOM 687 CZ ARG A 43 12.942 -9.667 -29.846 1.00 0.00 C ATOM 688 NH1 ARG A 43 12.599 -8.426 -30.166 1.00 0.00 N ATOM 689 NH2 ARG A 43 13.266 -10.528 -30.802 1.00 0.00 N ATOM 0 H ARG A 43 8.831 -7.978 -24.937 1.00 0.00 H new ATOM 0 HA ARG A 43 11.759 -7.557 -25.020 1.00 0.00 H new ATOM 0 HB2 ARG A 43 9.755 -7.347 -27.303 1.00 0.00 H new ATOM 0 HB3 ARG A 43 11.443 -6.886 -27.399 1.00 0.00 H new ATOM 0 HG2 ARG A 43 10.750 -9.689 -26.545 1.00 0.00 H new ATOM 0 HG3 ARG A 43 10.621 -9.261 -28.240 1.00 0.00 H new ATOM 0 HD2 ARG A 43 13.077 -8.186 -27.620 1.00 0.00 H new ATOM 0 HD3 ARG A 43 13.038 -9.564 -26.538 1.00 0.00 H new ATOM 0 HE ARG A 43 13.231 -11.007 -28.360 1.00 0.00 H new ATOM 0 HH11 ARG A 43 12.350 -7.761 -29.434 1.00 0.00 H new ATOM 0 HH12 ARG A 43 12.584 -8.137 -31.144 1.00 0.00 H new ATOM 0 HH21 ARG A 43 13.531 -11.483 -30.560 1.00 0.00 H new ATOM 0 HH22 ARG A 43 13.250 -10.235 -31.779 1.00 0.00 H new ATOM 703 N ASN A 44 9.178 -5.538 -25.011 1.00 0.00 N ATOM 704 CA ASN A 44 8.753 -4.170 -24.738 1.00 0.00 C ATOM 705 C ASN A 44 9.508 -3.594 -23.544 1.00 0.00 C ATOM 706 O ASN A 44 10.177 -4.322 -22.809 1.00 0.00 O ATOM 707 CB ASN A 44 7.247 -4.124 -24.473 1.00 0.00 C ATOM 708 CG ASN A 44 6.592 -2.892 -25.069 1.00 0.00 C ATOM 709 OD1 ASN A 44 6.956 -2.447 -26.157 1.00 0.00 O ATOM 710 ND2 ASN A 44 5.621 -2.336 -24.355 1.00 0.00 N ATOM 0 H ASN A 44 8.413 -6.206 -25.108 1.00 0.00 H new ATOM 0 HA ASN A 44 8.979 -3.564 -25.616 1.00 0.00 H new ATOM 0 HB2 ASN A 44 6.780 -5.017 -24.888 1.00 0.00 H new ATOM 0 HB3 ASN A 44 7.069 -4.142 -23.398 1.00 0.00 H new ATOM 0 HD21 ASN A 44 5.143 -1.505 -24.704 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.352 -2.740 -23.458 1.00 0.00 H new ATOM 717 N LEU A 45 9.396 -2.284 -23.356 1.00 0.00 N ATOM 718 CA LEU A 45 10.068 -1.609 -22.250 1.00 0.00 C ATOM 719 C LEU A 45 9.121 -0.642 -21.547 1.00 0.00 C ATOM 720 O LEU A 45 8.134 -0.193 -22.128 1.00 0.00 O ATOM 721 CB LEU A 45 11.299 -0.857 -22.758 1.00 0.00 C ATOM 722 CG LEU A 45 12.454 -0.713 -21.766 1.00 0.00 C ATOM 723 CD1 LEU A 45 13.790 -0.812 -22.485 1.00 0.00 C ATOM 724 CD2 LEU A 45 12.348 0.605 -21.012 1.00 0.00 C ATOM 0 H LEU A 45 8.846 -1.668 -23.955 1.00 0.00 H new ATOM 0 HA LEU A 45 10.383 -2.366 -21.532 1.00 0.00 H new ATOM 0 HB2 LEU A 45 11.671 -1.367 -23.646 1.00 0.00 H new ATOM 0 HB3 LEU A 45 10.988 0.140 -23.070 1.00 0.00 H new ATOM 0 HG LEU A 45 12.392 -1.527 -21.044 1.00 0.00 H new ATOM 0 HD11 LEU A 45 14.600 -0.707 -21.763 1.00 0.00 H new ATOM 0 HD12 LEU A 45 13.867 -1.781 -22.979 1.00 0.00 H new ATOM 0 HD13 LEU A 45 13.862 -0.019 -23.229 1.00 0.00 H new ATOM 0 HD21 LEU A 45 13.178 0.691 -20.311 1.00 0.00 H new ATOM 0 HD22 LEU A 45 12.384 1.433 -21.720 1.00 0.00 H new ATOM 0 HD23 LEU A 45 11.406 0.636 -20.465 1.00 0.00 H new ATOM 736 N GLN A 46 9.431 -0.325 -20.294 1.00 0.00 N ATOM 737 CA GLN A 46 8.607 0.590 -19.512 1.00 0.00 C ATOM 738 C GLN A 46 9.454 1.711 -18.918 1.00 0.00 C ATOM 739 O GLN A 46 10.670 1.577 -18.776 1.00 0.00 O ATOM 740 CB GLN A 46 7.886 -0.166 -18.395 1.00 0.00 C ATOM 741 CG GLN A 46 6.405 -0.382 -18.665 1.00 0.00 C ATOM 742 CD GLN A 46 5.738 -1.236 -17.605 1.00 0.00 C ATOM 743 OE1 GLN A 46 5.207 -2.308 -17.898 1.00 0.00 O ATOM 744 NE2 GLN A 46 5.761 -0.765 -16.364 1.00 0.00 N ATOM 0 H GLN A 46 10.246 -0.688 -19.799 1.00 0.00 H new ATOM 0 HA GLN A 46 7.866 1.032 -20.179 1.00 0.00 H new ATOM 0 HB2 GLN A 46 8.366 -1.134 -18.254 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.000 0.385 -17.462 1.00 0.00 H new ATOM 0 HG2 GLN A 46 5.904 0.585 -18.716 1.00 0.00 H new ATOM 0 HG3 GLN A 46 6.282 -0.856 -19.639 1.00 0.00 H new ATOM 0 HE21 GLN A 46 6.212 0.128 -16.166 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.328 -1.296 -15.609 1.00 0.00 H new ATOM 753 N CYS A 47 8.804 2.818 -18.574 1.00 0.00 N ATOM 754 CA CYS A 47 9.495 3.964 -17.996 1.00 0.00 C ATOM 755 C CYS A 47 8.909 4.323 -16.634 1.00 0.00 C ATOM 756 O CYS A 47 7.761 4.757 -16.536 1.00 0.00 O ATOM 757 CB CYS A 47 9.405 5.167 -18.936 1.00 0.00 C ATOM 758 SG CYS A 47 11.017 5.757 -19.546 1.00 0.00 S ATOM 0 H CYS A 47 7.798 2.945 -18.686 1.00 0.00 H new ATOM 0 HA CYS A 47 10.543 3.695 -17.861 1.00 0.00 H new ATOM 0 HB2 CYS A 47 8.781 4.902 -19.789 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.904 5.984 -18.416 1.00 0.00 H new ATOM 763 N ILE A 48 9.706 4.140 -15.587 1.00 0.00 N ATOM 764 CA ILE A 48 9.266 4.446 -14.231 1.00 0.00 C ATOM 765 C ILE A 48 9.923 5.722 -13.715 1.00 0.00 C ATOM 766 O ILE A 48 11.082 6.003 -14.020 1.00 0.00 O ATOM 767 CB ILE A 48 9.583 3.291 -13.262 1.00 0.00 C ATOM 768 CG1 ILE A 48 9.133 1.957 -13.860 1.00 0.00 C ATOM 769 CG2 ILE A 48 8.913 3.529 -11.917 1.00 0.00 C ATOM 770 CD1 ILE A 48 9.243 0.795 -12.897 1.00 0.00 C ATOM 0 H ILE A 48 10.659 3.782 -15.651 1.00 0.00 H new ATOM 0 HA ILE A 48 8.186 4.587 -14.274 1.00 0.00 H new ATOM 0 HB ILE A 48 10.661 3.252 -13.106 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.098 2.047 -14.191 1.00 0.00 H new ATOM 0 HG13 ILE A 48 9.733 1.744 -14.744 1.00 0.00 H new ATOM 0 HG21 ILE A 48 9.146 2.704 -11.243 1.00 0.00 H new ATOM 0 HG22 ILE A 48 9.278 4.462 -11.489 1.00 0.00 H new ATOM 0 HG23 ILE A 48 7.833 3.591 -12.054 1.00 0.00 H new ATOM 0 HD11 ILE A 48 8.907 -0.118 -13.389 1.00 0.00 H new ATOM 0 HD12 ILE A 48 10.281 0.678 -12.585 1.00 0.00 H new ATOM 0 HD13 ILE A 48 8.620 0.987 -12.023 1.00 0.00 H new ATOM 782 N CYS A 49 9.175 6.490 -12.931 1.00 0.00 N ATOM 783 CA CYS A 49 9.683 7.736 -12.371 1.00 0.00 C ATOM 784 C CYS A 49 10.294 7.503 -10.992 1.00 0.00 C ATOM 785 O CYS A 49 10.281 6.385 -10.476 1.00 0.00 O ATOM 786 CB CYS A 49 8.561 8.772 -12.275 1.00 0.00 C ATOM 787 SG CYS A 49 8.332 9.761 -13.788 1.00 0.00 S ATOM 0 H CYS A 49 8.214 6.271 -12.669 1.00 0.00 H new ATOM 0 HA CYS A 49 10.461 8.113 -13.035 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.627 8.260 -12.043 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.771 9.444 -11.443 1.00 0.00 H new ATOM 792 N ASP A 50 10.828 8.566 -10.400 1.00 0.00 N ATOM 793 CA ASP A 50 11.442 8.479 -9.080 1.00 0.00 C ATOM 794 C ASP A 50 11.204 9.758 -8.284 1.00 0.00 C ATOM 795 O ASP A 50 11.387 10.863 -8.796 1.00 0.00 O ATOM 796 CB ASP A 50 12.943 8.216 -9.210 1.00 0.00 C ATOM 797 CG ASP A 50 13.492 7.407 -8.051 1.00 0.00 C ATOM 798 OD1 ASP A 50 12.753 7.210 -7.063 1.00 0.00 O ATOM 799 OD2 ASP A 50 14.659 6.971 -8.132 1.00 0.00 O ATOM 0 H ASP A 50 10.848 9.498 -10.814 1.00 0.00 H new ATOM 0 HA ASP A 50 10.980 7.649 -8.545 1.00 0.00 H new ATOM 0 HB2 ASP A 50 13.137 7.686 -10.143 1.00 0.00 H new ATOM 0 HB3 ASP A 50 13.472 9.167 -9.268 1.00 0.00 H new ATOM 804 N TYR A 51 10.794 9.601 -7.031 1.00 0.00 N ATOM 805 CA TYR A 51 10.526 10.743 -6.165 1.00 0.00 C ATOM 806 C TYR A 51 11.460 10.742 -4.958 1.00 0.00 C ATOM 807 O TYR A 51 11.236 11.462 -3.984 1.00 0.00 O ATOM 808 CB TYR A 51 9.070 10.726 -5.697 1.00 0.00 C ATOM 809 CG TYR A 51 8.094 11.224 -6.739 1.00 0.00 C ATOM 810 CD1 TYR A 51 7.817 12.580 -6.868 1.00 0.00 C ATOM 811 CD2 TYR A 51 7.449 10.339 -7.594 1.00 0.00 C ATOM 812 CE1 TYR A 51 6.926 13.039 -7.818 1.00 0.00 C ATOM 813 CE2 TYR A 51 6.556 10.790 -8.548 1.00 0.00 C ATOM 814 CZ TYR A 51 6.298 12.141 -8.655 1.00 0.00 C ATOM 815 OH TYR A 51 5.410 12.595 -9.603 1.00 0.00 O ATOM 0 H TYR A 51 10.640 8.693 -6.592 1.00 0.00 H new ATOM 0 HA TYR A 51 10.705 11.652 -6.740 1.00 0.00 H new ATOM 0 HB2 TYR A 51 8.800 9.709 -5.415 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.978 11.340 -4.801 1.00 0.00 H new ATOM 0 HD1 TYR A 51 8.307 13.286 -6.214 1.00 0.00 H new ATOM 0 HD2 TYR A 51 7.649 9.281 -7.512 1.00 0.00 H new ATOM 0 HE1 TYR A 51 6.722 14.096 -7.905 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.063 10.089 -9.206 1.00 0.00 H new ATOM 0 HH TYR A 51 5.769 13.402 -10.027 1.00 0.00 H new ATOM 825 N CYS A 52 12.508 9.928 -5.030 1.00 0.00 N ATOM 826 CA CYS A 52 13.477 9.831 -3.945 1.00 0.00 C ATOM 827 C CYS A 52 14.616 8.885 -4.316 1.00 0.00 C ATOM 828 O CYS A 52 14.588 8.248 -5.368 1.00 0.00 O ATOM 829 CB CYS A 52 12.794 9.347 -2.664 1.00 0.00 C ATOM 830 SG CYS A 52 12.674 7.535 -2.525 1.00 0.00 S ATOM 0 H CYS A 52 12.708 9.326 -5.829 1.00 0.00 H new ATOM 0 HA CYS A 52 13.893 10.824 -3.774 1.00 0.00 H new ATOM 0 HB2 CYS A 52 13.343 9.731 -1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 52 11.791 9.772 -2.617 1.00 0.00 H new ATOM 835 N GLU A 53 15.615 8.799 -3.443 1.00 0.00 N ATOM 836 CA GLU A 53 16.762 7.931 -3.680 1.00 0.00 C ATOM 837 C GLU A 53 17.319 7.396 -2.364 1.00 0.00 C ATOM 838 O GLU A 53 16.702 7.544 -1.309 1.00 0.00 O ATOM 839 CB GLU A 53 17.855 8.688 -4.438 1.00 0.00 C ATOM 840 CG GLU A 53 17.356 9.377 -5.697 1.00 0.00 C ATOM 841 CD GLU A 53 18.479 9.990 -6.511 1.00 0.00 C ATOM 842 OE1 GLU A 53 18.912 11.112 -6.176 1.00 0.00 O ATOM 843 OE2 GLU A 53 18.926 9.345 -7.483 1.00 0.00 O ATOM 0 H GLU A 53 15.653 9.319 -2.566 1.00 0.00 H new ATOM 0 HA GLU A 53 16.428 7.087 -4.284 1.00 0.00 H new ATOM 0 HB2 GLU A 53 18.295 9.434 -3.776 1.00 0.00 H new ATOM 0 HB3 GLU A 53 18.649 7.991 -4.706 1.00 0.00 H new ATOM 0 HG2 GLU A 53 16.818 8.656 -6.312 1.00 0.00 H new ATOM 0 HG3 GLU A 53 16.644 10.156 -5.423 1.00 0.00 H new ATOM 850 N TYR A 54 18.490 6.772 -2.434 1.00 0.00 N ATOM 851 CA TYR A 54 19.130 6.211 -1.250 1.00 0.00 C ATOM 852 C TYR A 54 20.627 6.503 -1.250 1.00 0.00 C ATOM 853 O TYR A 54 21.058 7.584 -0.851 1.00 0.00 O ATOM 854 CB TYR A 54 18.894 4.701 -1.184 1.00 0.00 C ATOM 855 CG TYR A 54 18.302 4.237 0.127 1.00 0.00 C ATOM 856 CD1 TYR A 54 19.108 4.022 1.238 1.00 0.00 C ATOM 857 CD2 TYR A 54 16.937 4.014 0.256 1.00 0.00 C ATOM 858 CE1 TYR A 54 18.572 3.598 2.439 1.00 0.00 C ATOM 859 CE2 TYR A 54 16.391 3.591 1.452 1.00 0.00 C ATOM 860 CZ TYR A 54 17.213 3.384 2.541 1.00 0.00 C ATOM 861 OH TYR A 54 16.674 2.961 3.734 1.00 0.00 O ATOM 0 H TYR A 54 19.015 6.642 -3.299 1.00 0.00 H new ATOM 0 HA TYR A 54 18.686 6.680 -0.372 1.00 0.00 H new ATOM 0 HB2 TYR A 54 18.228 4.410 -1.997 1.00 0.00 H new ATOM 0 HB3 TYR A 54 19.841 4.186 -1.348 1.00 0.00 H new ATOM 0 HD1 TYR A 54 20.172 4.189 1.162 1.00 0.00 H new ATOM 0 HD2 TYR A 54 16.291 4.174 -0.594 1.00 0.00 H new ATOM 0 HE1 TYR A 54 19.213 3.435 3.293 1.00 0.00 H new ATOM 0 HE2 TYR A 54 15.327 3.423 1.534 1.00 0.00 H new ATOM 0 HH TYR A 54 15.704 2.859 3.637 1.00 0.00 H new TER 871 TYR A 54