USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 377 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 26 CYS SG : rot 88:sc= 0.726 USER MOD Set 1.2: A 49 CYS SG : rot -23:sc= -1.82 USER MOD Set 2.1: A 44 ASN : amide:sc= -6.74! C(o=-15!,f=-22!) USER MOD Set 2.2: A 46 GLN :FLIP amide:sc= -8.59! C(o=-20!,f=-15!) USER MOD Set 3.1: A 16 CYS SG : rot -156:sc= 0.0818 USER MOD Set 3.2: A 22 CYS SG : rot -126:sc= -5.7! USER MOD Set 3.3: A 37 CYS SG : rot 126:sc= -3.21! USER MOD Set 3.4: A 47 CYS SG : rot -48:sc= 1.5 USER MOD Set 4.1: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 30 LYS NZ :NH3+ 143:sc= -0.494! (180deg=-1.82!) USER MOD Set 5.1: A 8 TYR OH : rot 180:sc= 0 USER MOD Set 5.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 CYS SG : rot 28:sc= -0.809 USER MOD Single : A 5 LYS NZ :NH3+ 174:sc= 0.0959 (180deg=0.0532) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -2.86! C(o=-2.9!,f=-7.4!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 158:sc= -0.0426 (180deg=-0.46) USER MOD Single : A 17 GLN : amide:sc= -1.33 X(o=-1.3,f=-1.5!) USER MOD Single : A 20 ASN : amide:sc= -0.0106 K(o=-0.011,f=-0.69) USER MOD Single : A 21 GLN : amide:sc= -0.16 K(o=-0.16,f=-1.9!) USER MOD Single : A 23 ASN : amide:sc= -7.08! C(o=-7.1!,f=-22!) 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 31 HIS : no HD1:sc= -0.0393 X(o=-0.039,f=-0.033) USER MOD Single : A 34 SER OG : rot -46:sc= 0.262 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 52 CYS SG : rot 180:sc= -3.09! USER MOD ----------------------------------------------------------------- ATOM 35 N CYS A 4 -7.039 -1.985 10.901 1.00 1.00 N ATOM 36 CA CYS A 4 -6.693 -0.695 10.319 1.00 1.00 C ATOM 37 C CYS A 4 -6.068 -0.878 8.941 1.00 1.00 C ATOM 38 O CYS A 4 -5.946 0.076 8.172 1.00 1.00 O ATOM 39 CB CYS A 4 -5.710 0.041 11.232 1.00 1.00 C ATOM 40 SG CYS A 4 -6.387 0.126 12.908 1.00 1.00 S ATOM 0 HA CYS A 4 -7.605 -0.108 10.216 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -4.750 -0.476 11.242 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -5.527 1.046 10.851 1.00 1.00 H new ATOM 0 HG CYS A 4 -7.183 -0.882 13.106 1.00 1.00 H new ATOM 45 N LYS A 5 -5.674 -2.110 8.634 1.00 1.00 N ATOM 46 CA LYS A 5 -5.055 -2.405 7.345 1.00 1.00 C ATOM 47 C LYS A 5 -6.097 -2.846 6.321 1.00 1.00 C ATOM 48 O LYS A 5 -6.982 -3.646 6.624 1.00 1.00 O ATOM 49 CB LYS A 5 -4.012 -3.513 7.504 1.00 1.00 C ATOM 50 CG LYS A 5 -2.972 -3.100 8.545 1.00 1.00 C ATOM 51 CD LYS A 5 -1.875 -2.274 7.871 1.00 1.00 C ATOM 52 CE LYS A 5 -0.786 -3.209 7.340 1.00 1.00 C ATOM 53 NZ LYS A 5 0.018 -2.498 6.306 1.00 1.00 N ATOM 0 H LYS A 5 -5.771 -2.914 9.254 1.00 1.00 H new ATOM 0 HA LYS A 5 -4.577 -1.492 6.990 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.497 -4.440 7.809 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.526 -3.707 6.548 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -3.445 -2.519 9.336 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -2.540 -3.984 9.014 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -2.296 -1.688 7.054 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -1.448 -1.568 8.583 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -0.142 -3.535 8.156 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -1.237 -4.105 6.913 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 0.819 -3.095 6.018 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -0.580 -2.298 5.479 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 0.376 -1.604 6.699 1.00 1.00 H new ATOM 67 N LYS A 6 -5.975 -2.328 5.103 1.00 1.00 N ATOM 68 CA LYS A 6 -6.899 -2.683 4.032 1.00 1.00 C ATOM 69 C LYS A 6 -6.133 -2.820 2.722 1.00 1.00 C ATOM 70 O LYS A 6 -5.382 -1.924 2.336 1.00 1.00 O ATOM 71 CB LYS A 6 -7.993 -1.618 3.893 1.00 1.00 C ATOM 72 CG LYS A 6 -8.981 -1.750 5.055 1.00 1.00 C ATOM 73 CD LYS A 6 -9.947 -0.565 5.042 1.00 1.00 C ATOM 74 CE LYS A 6 -10.682 -0.521 3.703 1.00 1.00 C ATOM 75 NZ LYS A 6 -11.955 0.238 3.859 1.00 1.00 N ATOM 0 H LYS A 6 -5.249 -1.664 4.834 1.00 1.00 H new ATOM 0 HA LYS A 6 -7.373 -3.634 4.274 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -7.549 -0.623 3.890 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -8.514 -1.737 2.943 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -9.535 -2.685 4.971 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -8.442 -1.783 6.002 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -10.663 -0.657 5.859 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -9.401 0.365 5.200 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -10.055 -0.048 2.947 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -10.890 -1.533 3.357 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -12.455 0.268 2.948 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -12.554 -0.231 4.568 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -11.745 1.208 4.171 1.00 1.00 H new ATOM 89 N VAL A 7 -6.312 -3.953 2.054 1.00 1.00 N ATOM 90 CA VAL A 7 -5.622 -4.204 0.793 1.00 1.00 C ATOM 91 C VAL A 7 -6.370 -3.583 -0.386 1.00 1.00 C ATOM 92 O VAL A 7 -7.582 -3.749 -0.526 1.00 1.00 O ATOM 93 CB VAL A 7 -5.484 -5.709 0.570 1.00 1.00 C ATOM 94 CG1 VAL A 7 -4.530 -5.969 -0.598 1.00 1.00 C ATOM 95 CG2 VAL A 7 -4.928 -6.362 1.837 1.00 1.00 C ATOM 0 H VAL A 7 -6.925 -4.709 2.361 1.00 1.00 H new ATOM 0 HA VAL A 7 -4.636 -3.744 0.853 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.462 -6.133 0.340 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -4.432 -7.043 -0.756 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -4.925 -5.504 -1.501 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -3.552 -5.546 -0.370 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -4.829 -7.436 1.679 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -3.951 -5.937 2.066 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -5.608 -6.179 2.669 1.00 1.00 H new ATOM 105 N TYR A 8 -5.630 -2.878 -1.235 1.00 1.00 N ATOM 106 CA TYR A 8 -6.222 -2.239 -2.405 1.00 1.00 C ATOM 107 C TYR A 8 -5.605 -2.799 -3.684 1.00 1.00 C ATOM 108 O TYR A 8 -4.608 -2.276 -4.185 1.00 1.00 O ATOM 109 CB TYR A 8 -6.002 -0.726 -2.349 1.00 1.00 C ATOM 110 CG TYR A 8 -7.099 -0.091 -1.526 1.00 1.00 C ATOM 111 CD1 TYR A 8 -8.284 0.327 -2.143 1.00 1.00 C ATOM 112 CD2 TYR A 8 -6.929 0.077 -0.147 1.00 1.00 C ATOM 113 CE1 TYR A 8 -9.299 0.914 -1.379 1.00 1.00 C ATOM 114 CE2 TYR A 8 -7.946 0.664 0.617 1.00 1.00 C ATOM 115 CZ TYR A 8 -9.131 1.082 0.001 1.00 1.00 C ATOM 116 OH TYR A 8 -10.133 1.660 0.754 1.00 1.00 O ATOM 0 H TYR A 8 -4.625 -2.735 -1.136 1.00 1.00 H new ATOM 0 HA TYR A 8 -7.292 -2.445 -2.406 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -5.029 -0.505 -1.911 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -6.000 -0.310 -3.356 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -8.415 0.197 -3.207 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -6.014 -0.246 0.328 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -10.213 1.238 -1.854 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -7.816 0.794 1.681 1.00 1.00 H new ATOM 0 HH TYR A 8 -9.855 1.700 1.693 1.00 1.00 H new ATOM 126 N GLU A 9 -6.200 -3.868 -4.203 1.00 1.00 N ATOM 127 CA GLU A 9 -5.708 -4.485 -5.428 1.00 1.00 C ATOM 128 C GLU A 9 -5.949 -3.568 -6.619 1.00 1.00 C ATOM 129 O GLU A 9 -6.596 -2.528 -6.496 1.00 1.00 O ATOM 130 CB GLU A 9 -6.409 -5.824 -5.658 1.00 1.00 C ATOM 131 CG GLU A 9 -6.228 -6.709 -4.424 1.00 1.00 C ATOM 132 CD GLU A 9 -4.757 -7.070 -4.250 1.00 1.00 C ATOM 133 OE1 GLU A 9 -4.013 -6.918 -5.205 1.00 1.00 O ATOM 134 OE2 GLU A 9 -4.396 -7.494 -3.165 1.00 1.00 O ATOM 0 H GLU A 9 -7.018 -4.322 -3.797 1.00 1.00 H new ATOM 0 HA GLU A 9 -4.636 -4.653 -5.325 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -7.470 -5.664 -5.852 1.00 1.00 H new ATOM 0 HB3 GLU A 9 -5.995 -6.318 -6.537 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -6.590 -6.189 -3.537 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -6.824 -7.616 -4.527 1.00 1.00 H new ATOM 141 N ASN A 10 -5.429 -3.964 -7.775 1.00 1.00 N ATOM 142 CA ASN A 10 -5.600 -3.171 -8.983 1.00 1.00 C ATOM 143 C ASN A 10 -4.751 -1.911 -8.898 1.00 1.00 C ATOM 144 O ASN A 10 -4.729 -1.107 -9.830 1.00 1.00 O ATOM 145 CB ASN A 10 -7.071 -2.788 -9.161 1.00 1.00 C ATOM 146 CG ASN A 10 -7.968 -3.928 -8.689 1.00 1.00 C ATOM 147 OD1 ASN A 10 -7.485 -5.025 -8.408 1.00 1.00 O ATOM 148 ND2 ASN A 10 -9.254 -3.731 -8.582 1.00 1.00 N ATOM 0 H ASN A 10 -4.891 -4.821 -7.900 1.00 1.00 H new ATOM 0 HA ASN A 10 -5.282 -3.765 -9.840 1.00 1.00 H new ATOM 0 HB2 ASN A 10 -7.291 -1.883 -8.595 1.00 1.00 H new ATOM 0 HB3 ASN A 10 -7.273 -2.565 -10.209 1.00 1.00 H new ATOM 0 HD21 ASN A 10 -9.861 -4.487 -8.265 1.00 1.00 H new ATOM 0 HD22 ASN A 10 -9.652 -2.821 -8.815 1.00 1.00 H new ATOM 155 N TYR A 11 -4.059 -1.737 -7.773 1.00 1.00 N ATOM 156 CA TYR A 11 -3.222 -0.554 -7.607 1.00 1.00 C ATOM 157 C TYR A 11 -1.726 -0.885 -7.538 1.00 1.00 C ATOM 158 O TYR A 11 -0.889 0.001 -7.698 1.00 1.00 O ATOM 159 CB TYR A 11 -3.638 0.197 -6.338 1.00 1.00 C ATOM 160 CG TYR A 11 -4.697 1.217 -6.684 1.00 1.00 C ATOM 161 CD1 TYR A 11 -6.032 0.821 -6.826 1.00 1.00 C ATOM 162 CD2 TYR A 11 -4.344 2.562 -6.861 1.00 1.00 C ATOM 163 CE1 TYR A 11 -7.014 1.768 -7.145 1.00 1.00 C ATOM 164 CE2 TYR A 11 -5.326 3.508 -7.180 1.00 1.00 C ATOM 165 CZ TYR A 11 -6.660 3.112 -7.322 1.00 1.00 C ATOM 166 OH TYR A 11 -7.628 4.044 -7.636 1.00 1.00 O ATOM 0 H TYR A 11 -4.060 -2.382 -6.983 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.373 0.069 -8.489 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -4.021 -0.504 -5.596 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.773 0.690 -5.894 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -6.305 -0.215 -6.690 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -3.314 2.869 -6.751 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -8.044 1.462 -7.254 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -5.053 4.544 -7.316 1.00 1.00 H new ATOM 0 HH TYR A 11 -7.215 4.928 -7.723 1.00 1.00 H new ATOM 176 N PRO A 12 -1.371 -2.127 -7.331 1.00 1.00 N ATOM 177 CA PRO A 12 0.045 -2.572 -7.281 1.00 1.00 C ATOM 178 C PRO A 12 0.803 -2.013 -8.482 1.00 1.00 C ATOM 179 O PRO A 12 0.443 -2.289 -9.627 1.00 1.00 O ATOM 180 CB PRO A 12 -0.054 -4.109 -7.350 1.00 1.00 C ATOM 181 CG PRO A 12 -1.394 -4.463 -6.763 1.00 1.00 C ATOM 182 CD PRO A 12 -2.319 -3.284 -7.070 1.00 1.00 C ATOM 0 HA PRO A 12 0.579 -2.233 -6.394 1.00 1.00 H new ATOM 0 HB2 PRO A 12 0.027 -4.460 -8.379 1.00 1.00 H new ATOM 0 HB3 PRO A 12 0.754 -4.578 -6.789 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -1.779 -5.384 -7.200 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -1.317 -4.628 -5.688 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -2.949 -3.487 -7.936 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -2.986 -3.072 -6.234 1.00 1.00 H new ATOM 190 N VAL A 13 1.825 -1.205 -8.227 1.00 1.00 N ATOM 191 CA VAL A 13 2.608 -0.630 -9.317 1.00 1.00 C ATOM 192 C VAL A 13 4.104 -0.776 -9.068 1.00 1.00 C ATOM 193 O VAL A 13 4.574 -0.618 -7.941 1.00 1.00 O ATOM 194 CB VAL A 13 2.275 0.854 -9.453 1.00 1.00 C ATOM 195 CG1 VAL A 13 2.874 1.404 -10.748 1.00 1.00 C ATOM 196 CG2 VAL A 13 0.756 1.038 -9.474 1.00 1.00 C ATOM 0 H VAL A 13 2.129 -0.935 -7.291 1.00 1.00 H new ATOM 0 HA VAL A 13 2.355 -1.167 -10.231 1.00 1.00 H new ATOM 0 HB VAL A 13 2.696 1.395 -8.605 1.00 1.00 H new ATOM 0 HG11 VAL A 13 2.633 2.463 -10.839 1.00 1.00 H new ATOM 0 HG12 VAL A 13 3.957 1.278 -10.730 1.00 1.00 H new ATOM 0 HG13 VAL A 13 2.460 0.863 -11.599 1.00 1.00 H new ATOM 0 HG21 VAL A 13 0.519 2.098 -9.571 1.00 1.00 H new ATOM 0 HG22 VAL A 13 0.335 0.493 -10.319 1.00 1.00 H new ATOM 0 HG23 VAL A 13 0.330 0.655 -8.547 1.00 1.00 H new ATOM 206 N SER A 14 4.851 -1.059 -10.130 1.00 1.00 N ATOM 207 CA SER A 14 6.296 -1.183 -10.013 1.00 1.00 C ATOM 208 C SER A 14 6.846 0.030 -9.274 1.00 1.00 C ATOM 209 O SER A 14 7.828 -0.066 -8.539 1.00 1.00 O ATOM 210 CB SER A 14 6.929 -1.278 -11.402 1.00 1.00 C ATOM 211 OG SER A 14 6.331 -2.350 -12.120 1.00 1.00 O ATOM 0 H SER A 14 4.484 -1.205 -11.070 1.00 1.00 H new ATOM 0 HA SER A 14 6.537 -2.089 -9.457 1.00 1.00 H new ATOM 0 HB2 SER A 14 6.790 -0.341 -11.942 1.00 1.00 H new ATOM 0 HB3 SER A 14 8.003 -1.439 -11.314 1.00 1.00 H new ATOM 0 HG SER A 14 6.734 -2.412 -13.011 1.00 1.00 H new ATOM 217 N LYS A 15 6.189 1.170 -9.471 1.00 1.00 N ATOM 218 CA LYS A 15 6.597 2.405 -8.811 1.00 1.00 C ATOM 219 C LYS A 15 6.469 2.255 -7.301 1.00 1.00 C ATOM 220 O LYS A 15 7.191 2.898 -6.538 1.00 1.00 O ATOM 221 CB LYS A 15 5.722 3.569 -9.285 1.00 1.00 C ATOM 222 CG LYS A 15 5.953 3.813 -10.778 1.00 1.00 C ATOM 223 CD LYS A 15 5.195 5.069 -11.214 1.00 1.00 C ATOM 224 CE LYS A 15 5.308 5.236 -12.731 1.00 1.00 C ATOM 225 NZ LYS A 15 4.554 4.144 -13.409 1.00 1.00 N ATOM 0 H LYS A 15 5.376 1.263 -10.079 1.00 1.00 H new ATOM 0 HA LYS A 15 7.637 2.611 -9.066 1.00 1.00 H new ATOM 0 HB2 LYS A 15 4.671 3.345 -9.102 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.960 4.469 -8.718 1.00 1.00 H new ATOM 0 HG2 LYS A 15 7.018 3.931 -10.977 1.00 1.00 H new ATOM 0 HG3 LYS A 15 5.614 2.952 -11.355 1.00 1.00 H new ATOM 0 HD2 LYS A 15 4.147 4.993 -10.923 1.00 1.00 H new ATOM 0 HD3 LYS A 15 5.603 5.945 -10.710 1.00 1.00 H new ATOM 0 HE2 LYS A 15 4.912 6.206 -13.031 1.00 1.00 H new ATOM 0 HE3 LYS A 15 6.355 5.211 -13.033 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 4.310 4.439 -14.376 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 5.142 3.287 -13.447 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 3.683 3.942 -12.878 1.00 1.00 H new ATOM 239 N CYS A 16 5.546 1.397 -6.874 1.00 1.00 N ATOM 240 CA CYS A 16 5.332 1.167 -5.452 1.00 1.00 C ATOM 241 C CYS A 16 6.579 0.553 -4.825 1.00 1.00 C ATOM 242 O CYS A 16 6.755 0.592 -3.608 1.00 1.00 O ATOM 243 CB CYS A 16 4.132 0.239 -5.245 1.00 1.00 C ATOM 244 SG CYS A 16 2.662 0.985 -5.993 1.00 1.00 S ATOM 0 H CYS A 16 4.939 0.854 -7.489 1.00 1.00 H new ATOM 0 HA CYS A 16 5.129 2.123 -4.969 1.00 1.00 H new ATOM 0 HB2 CYS A 16 4.329 -0.734 -5.695 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.967 0.071 -4.181 1.00 1.00 H new ATOM 0 HG CYS A 16 1.596 0.517 -5.415 1.00 1.00 H new ATOM 249 N GLN A 17 7.444 -0.006 -5.665 1.00 1.00 N ATOM 250 CA GLN A 17 8.679 -0.607 -5.178 1.00 1.00 C ATOM 251 C GLN A 17 9.317 0.297 -4.130 1.00 1.00 C ATOM 252 O GLN A 17 10.183 -0.131 -3.367 1.00 1.00 O ATOM 253 CB GLN A 17 9.652 -0.819 -6.340 1.00 1.00 C ATOM 254 CG GLN A 17 10.042 0.536 -6.931 1.00 1.00 C ATOM 255 CD GLN A 17 10.676 0.347 -8.305 1.00 1.00 C ATOM 256 OE1 GLN A 17 10.203 -0.464 -9.102 1.00 1.00 O ATOM 257 NE2 GLN A 17 11.725 1.051 -8.631 1.00 1.00 N ATOM 0 H GLN A 17 7.315 -0.055 -6.676 1.00 1.00 H new ATOM 0 HA GLN A 17 8.449 -1.572 -4.726 1.00 1.00 H new ATOM 0 HB2 GLN A 17 10.541 -1.346 -5.993 1.00 1.00 H new ATOM 0 HB3 GLN A 17 9.191 -1.443 -7.106 1.00 1.00 H new ATOM 0 HG2 GLN A 17 9.161 1.173 -7.013 1.00 1.00 H new ATOM 0 HG3 GLN A 17 10.741 1.044 -6.266 1.00 1.00 H new ATOM 0 HE21 GLN A 17 12.115 1.722 -7.969 1.00 1.00 H new ATOM 0 HE22 GLN A 17 12.155 0.930 -9.548 1.00 1.00 H new ATOM 266 N LEU A 18 8.876 1.552 -4.100 1.00 1.00 N ATOM 267 CA LEU A 18 9.388 2.513 -3.130 1.00 1.00 C ATOM 268 C LEU A 18 8.377 2.719 -2.009 1.00 1.00 C ATOM 269 O LEU A 18 7.366 3.398 -2.190 1.00 1.00 O ATOM 270 CB LEU A 18 9.670 3.853 -3.814 1.00 1.00 C ATOM 271 CG LEU A 18 11.010 3.785 -4.549 1.00 1.00 C ATOM 272 CD1 LEU A 18 10.998 4.764 -5.724 1.00 1.00 C ATOM 273 CD2 LEU A 18 12.137 4.160 -3.585 1.00 1.00 C ATOM 0 H LEU A 18 8.169 1.925 -4.733 1.00 1.00 H new ATOM 0 HA LEU A 18 10.314 2.121 -2.710 1.00 1.00 H new ATOM 0 HB2 LEU A 18 8.871 4.089 -4.516 1.00 1.00 H new ATOM 0 HB3 LEU A 18 9.690 4.653 -3.074 1.00 1.00 H new ATOM 0 HG LEU A 18 11.170 2.773 -4.922 1.00 1.00 H new ATOM 0 HD11 LEU A 18 11.953 4.716 -6.248 1.00 1.00 H new ATOM 0 HD12 LEU A 18 10.194 4.499 -6.410 1.00 1.00 H new ATOM 0 HD13 LEU A 18 10.839 5.776 -5.353 1.00 1.00 H new ATOM 0 HD21 LEU A 18 13.093 4.112 -4.107 1.00 1.00 H new ATOM 0 HD22 LEU A 18 11.976 5.172 -3.214 1.00 1.00 H new ATOM 0 HD23 LEU A 18 12.146 3.463 -2.747 1.00 1.00 H new ATOM 285 N ALA A 19 8.653 2.128 -0.851 1.00 1.00 N ATOM 286 CA ALA A 19 7.757 2.261 0.292 1.00 1.00 C ATOM 287 C ALA A 19 7.296 3.705 0.444 1.00 1.00 C ATOM 288 O ALA A 19 6.324 3.986 1.146 1.00 1.00 O ATOM 289 CB ALA A 19 8.466 1.807 1.568 1.00 1.00 C ATOM 0 H ALA A 19 9.481 1.558 -0.680 1.00 1.00 H new ATOM 0 HA ALA A 19 6.884 1.631 0.122 1.00 1.00 H new ATOM 0 HB1 ALA A 19 7.789 1.910 2.416 1.00 1.00 H new ATOM 0 HB2 ALA A 19 8.765 0.764 1.467 1.00 1.00 H new ATOM 0 HB3 ALA A 19 9.350 2.423 1.732 1.00 1.00 H new ATOM 295 N ASN A 20 7.995 4.617 -0.223 1.00 1.00 N ATOM 296 CA ASN A 20 7.644 6.029 -0.157 1.00 1.00 C ATOM 297 C ASN A 20 6.504 6.329 -1.123 1.00 1.00 C ATOM 298 O ASN A 20 5.565 7.052 -0.791 1.00 1.00 O ATOM 299 CB ASN A 20 8.861 6.890 -0.506 1.00 1.00 C ATOM 300 CG ASN A 20 9.938 6.728 0.560 1.00 1.00 C ATOM 301 OD1 ASN A 20 9.631 6.690 1.753 1.00 1.00 O ATOM 302 ND2 ASN A 20 11.189 6.627 0.201 1.00 1.00 N ATOM 0 H ASN A 20 8.801 4.405 -0.811 1.00 1.00 H new ATOM 0 HA ASN A 20 7.322 6.264 0.857 1.00 1.00 H new ATOM 0 HB2 ASN A 20 9.255 6.599 -1.480 1.00 1.00 H new ATOM 0 HB3 ASN A 20 8.567 7.937 -0.581 1.00 1.00 H new ATOM 0 HD21 ASN A 20 11.915 6.516 0.909 1.00 1.00 H new ATOM 0 HD22 ASN A 20 11.440 6.659 -0.787 1.00 1.00 H new ATOM 309 N GLN A 21 6.590 5.755 -2.319 1.00 1.00 N ATOM 310 CA GLN A 21 5.556 5.949 -3.327 1.00 1.00 C ATOM 311 C GLN A 21 4.234 5.351 -2.854 1.00 1.00 C ATOM 312 O GLN A 21 3.169 5.934 -3.052 1.00 1.00 O ATOM 313 CB GLN A 21 5.976 5.275 -4.636 1.00 1.00 C ATOM 314 CG GLN A 21 7.159 6.029 -5.245 1.00 1.00 C ATOM 315 CD GLN A 21 6.693 7.373 -5.791 1.00 1.00 C ATOM 316 OE1 GLN A 21 5.512 7.545 -6.095 1.00 1.00 O ATOM 317 NE2 GLN A 21 7.555 8.342 -5.934 1.00 1.00 N ATOM 0 H GLN A 21 7.361 5.155 -2.612 1.00 1.00 H new ATOM 0 HA GLN A 21 5.425 7.019 -3.490 1.00 1.00 H new ATOM 0 HB2 GLN A 21 6.250 4.237 -4.450 1.00 1.00 H new ATOM 0 HB3 GLN A 21 5.140 5.264 -5.335 1.00 1.00 H new ATOM 0 HG2 GLN A 21 7.931 6.181 -4.491 1.00 1.00 H new ATOM 0 HG3 GLN A 21 7.606 5.437 -6.044 1.00 1.00 H new ATOM 0 HE21 GLN A 21 8.532 8.196 -5.681 1.00 1.00 H new ATOM 0 HE22 GLN A 21 7.251 9.245 -6.298 1.00 1.00 H new ATOM 326 N CYS A 22 4.319 4.177 -2.238 1.00 1.00 N ATOM 327 CA CYS A 22 3.130 3.477 -1.757 1.00 1.00 C ATOM 328 C CYS A 22 2.295 4.354 -0.828 1.00 1.00 C ATOM 329 O CYS A 22 1.121 4.612 -1.094 1.00 1.00 O ATOM 330 CB CYS A 22 3.545 2.212 -1.008 1.00 1.00 C ATOM 331 SG CYS A 22 4.873 1.383 -1.916 1.00 1.00 S ATOM 0 H CYS A 22 5.197 3.689 -2.059 1.00 1.00 H new ATOM 0 HA CYS A 22 2.523 3.223 -2.626 1.00 1.00 H new ATOM 0 HB2 CYS A 22 3.880 2.465 -0.002 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.691 1.543 -0.900 1.00 1.00 H new ATOM 0 HG CYS A 22 4.543 0.144 -2.133 1.00 1.00 H new ATOM 336 N ASN A 23 2.899 4.792 0.272 1.00 1.00 N ATOM 337 CA ASN A 23 2.184 5.604 1.253 1.00 1.00 C ATOM 338 C ASN A 23 1.749 6.945 0.664 1.00 1.00 C ATOM 339 O ASN A 23 0.628 7.396 0.896 1.00 1.00 O ATOM 340 CB ASN A 23 3.069 5.842 2.475 1.00 1.00 C ATOM 341 CG ASN A 23 4.412 6.427 2.051 1.00 1.00 C ATOM 342 OD1 ASN A 23 5.006 5.974 1.072 1.00 1.00 O ATOM 343 ND2 ASN A 23 4.929 7.410 2.734 1.00 1.00 N ATOM 0 H ASN A 23 3.873 4.601 0.506 1.00 1.00 H new ATOM 0 HA ASN A 23 1.287 5.058 1.547 1.00 1.00 H new ATOM 0 HB2 ASN A 23 2.571 6.522 3.166 1.00 1.00 H new ATOM 0 HB3 ASN A 23 3.225 4.904 3.007 1.00 1.00 H new ATOM 0 HD21 ASN A 23 5.828 7.806 2.458 1.00 1.00 H new ATOM 0 HD22 ASN A 23 4.435 7.783 3.544 1.00 1.00 H new ATOM 350 N TYR A 24 2.636 7.581 -0.092 1.00 1.00 N ATOM 351 CA TYR A 24 2.314 8.863 -0.710 1.00 1.00 C ATOM 352 C TYR A 24 1.206 8.704 -1.746 1.00 1.00 C ATOM 353 O TYR A 24 0.239 9.466 -1.759 1.00 1.00 O ATOM 354 CB TYR A 24 3.555 9.444 -1.383 1.00 1.00 C ATOM 355 CG TYR A 24 4.285 10.340 -0.409 1.00 1.00 C ATOM 356 CD1 TYR A 24 5.028 9.778 0.637 1.00 1.00 C ATOM 357 CD2 TYR A 24 4.218 11.730 -0.551 1.00 1.00 C ATOM 358 CE1 TYR A 24 5.704 10.608 1.540 1.00 1.00 C ATOM 359 CE2 TYR A 24 4.893 12.560 0.352 1.00 1.00 C ATOM 360 CZ TYR A 24 5.636 11.999 1.398 1.00 1.00 C ATOM 361 OH TYR A 24 6.301 12.817 2.288 1.00 1.00 O ATOM 0 H TYR A 24 3.575 7.235 -0.291 1.00 1.00 H new ATOM 0 HA TYR A 24 1.969 9.539 0.072 1.00 1.00 H new ATOM 0 HB2 TYR A 24 4.211 8.640 -1.716 1.00 1.00 H new ATOM 0 HB3 TYR A 24 3.269 10.010 -2.270 1.00 1.00 H new ATOM 0 HD1 TYR A 24 5.080 8.705 0.747 1.00 1.00 H new ATOM 0 HD2 TYR A 24 3.645 12.163 -1.358 1.00 1.00 H new ATOM 0 HE1 TYR A 24 6.278 10.175 2.346 1.00 1.00 H new ATOM 0 HE2 TYR A 24 4.841 13.633 0.242 1.00 1.00 H new ATOM 0 HH TYR A 24 6.151 13.755 2.046 1.00 1.00 H new ATOM 371 N ASP A 25 1.355 7.712 -2.616 1.00 1.00 N ATOM 372 CA ASP A 25 0.359 7.455 -3.650 1.00 1.00 C ATOM 373 C ASP A 25 -1.001 7.134 -3.036 1.00 1.00 C ATOM 374 O ASP A 25 -2.029 7.634 -3.493 1.00 1.00 O ATOM 375 CB ASP A 25 0.811 6.286 -4.526 1.00 1.00 C ATOM 376 CG ASP A 25 2.058 6.672 -5.309 1.00 1.00 C ATOM 377 OD1 ASP A 25 2.372 7.851 -5.344 1.00 1.00 O ATOM 378 OD2 ASP A 25 2.684 5.784 -5.865 1.00 1.00 O ATOM 0 H ASP A 25 2.152 7.075 -2.627 1.00 1.00 H new ATOM 0 HA ASP A 25 0.260 8.355 -4.257 1.00 1.00 H new ATOM 0 HB2 ASP A 25 1.017 5.414 -3.905 1.00 1.00 H new ATOM 0 HB3 ASP A 25 0.013 6.006 -5.213 1.00 1.00 H new ATOM 383 N CYS A 26 -1.003 6.301 -2.002 1.00 1.00 N ATOM 384 CA CYS A 26 -2.247 5.944 -1.331 1.00 1.00 C ATOM 385 C CYS A 26 -2.953 7.198 -0.822 1.00 1.00 C ATOM 386 O CYS A 26 -4.162 7.354 -0.997 1.00 1.00 O ATOM 387 CB CYS A 26 -1.958 4.997 -0.164 1.00 1.00 C ATOM 388 SG CYS A 26 -1.283 3.444 -0.802 1.00 1.00 S ATOM 0 H CYS A 26 -0.167 5.864 -1.613 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.899 5.441 -2.046 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -1.251 5.458 0.526 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.872 4.805 0.398 1.00 1.00 H new ATOM 0 HG CYS A 26 0.009 3.544 -0.911 1.00 1.00 H new ATOM 393 N LYS A 27 -2.191 8.089 -0.199 1.00 1.00 N ATOM 394 CA LYS A 27 -2.753 9.337 0.302 1.00 1.00 C ATOM 395 C LYS A 27 -3.464 10.076 -0.827 1.00 1.00 C ATOM 396 O LYS A 27 -4.552 10.620 -0.641 1.00 1.00 O ATOM 397 CB LYS A 27 -1.638 10.217 0.874 1.00 1.00 C ATOM 398 CG LYS A 27 -1.312 9.767 2.300 1.00 1.00 C ATOM 399 CD LYS A 27 0.091 10.247 2.681 1.00 1.00 C ATOM 400 CE LYS A 27 0.165 11.768 2.540 1.00 1.00 C ATOM 401 NZ LYS A 27 1.406 12.266 3.199 1.00 1.00 N ATOM 0 H LYS A 27 -1.192 7.973 -0.030 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.471 9.112 1.090 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -0.749 10.148 0.248 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -1.948 11.262 0.873 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -2.047 10.170 2.997 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -1.368 8.681 2.371 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.321 9.954 3.705 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.835 9.775 2.040 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.162 12.047 1.486 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.712 12.230 2.994 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 1.458 13.300 3.104 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 1.390 12.011 4.207 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 2.237 11.834 2.746 1.00 1.00 H new ATOM 415 N LEU A 28 -2.831 10.092 -1.995 1.00 1.00 N ATOM 416 CA LEU A 28 -3.398 10.760 -3.163 1.00 1.00 C ATOM 417 C LEU A 28 -4.601 9.997 -3.704 1.00 1.00 C ATOM 418 O LEU A 28 -5.577 10.599 -4.153 1.00 1.00 O ATOM 419 CB LEU A 28 -2.341 10.854 -4.267 1.00 1.00 C ATOM 420 CG LEU A 28 -1.141 11.659 -3.763 1.00 1.00 C ATOM 421 CD1 LEU A 28 -0.026 11.622 -4.811 1.00 1.00 C ATOM 422 CD2 LEU A 28 -1.563 13.112 -3.523 1.00 1.00 C ATOM 0 H LEU A 28 -1.926 9.651 -2.159 1.00 1.00 H new ATOM 0 HA LEU A 28 -3.719 11.756 -2.857 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -2.022 9.855 -4.565 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -2.765 11.330 -5.151 1.00 1.00 H new ATOM 0 HG LEU A 28 -0.781 11.226 -2.830 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.829 12.195 -4.453 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.276 10.589 -4.984 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.388 12.055 -5.743 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -0.708 13.685 -3.164 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -1.924 13.545 -4.456 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -2.358 13.142 -2.778 1.00 1.00 H new ATOM 434 N ASP A 29 -4.510 8.671 -3.696 1.00 1.00 N ATOM 435 CA ASP A 29 -5.578 7.838 -4.240 1.00 1.00 C ATOM 436 C ASP A 29 -6.540 7.321 -3.169 1.00 1.00 C ATOM 437 O ASP A 29 -7.742 7.581 -3.231 1.00 1.00 O ATOM 438 CB ASP A 29 -4.966 6.640 -4.965 1.00 1.00 C ATOM 439 CG ASP A 29 -4.178 7.109 -6.182 1.00 1.00 C ATOM 440 OD1 ASP A 29 -4.390 8.235 -6.601 1.00 1.00 O ATOM 441 OD2 ASP A 29 -3.376 6.335 -6.678 1.00 1.00 O ATOM 0 H ASP A 29 -3.715 8.153 -3.322 1.00 1.00 H new ATOM 0 HA ASP A 29 -6.151 8.466 -4.922 1.00 1.00 H new ATOM 0 HB2 ASP A 29 -4.311 6.091 -4.288 1.00 1.00 H new ATOM 0 HB3 ASP A 29 -5.753 5.952 -5.275 1.00 1.00 H new ATOM 446 N LYS A 30 -6.022 6.545 -2.223 1.00 1.00 N ATOM 447 CA LYS A 30 -6.877 5.944 -1.201 1.00 1.00 C ATOM 448 C LYS A 30 -6.991 6.800 0.059 1.00 1.00 C ATOM 449 O LYS A 30 -7.632 6.397 1.029 1.00 1.00 O ATOM 450 CB LYS A 30 -6.327 4.565 -0.843 1.00 1.00 C ATOM 451 CG LYS A 30 -5.988 3.814 -2.133 1.00 1.00 C ATOM 452 CD LYS A 30 -7.209 3.802 -3.056 1.00 1.00 C ATOM 453 CE LYS A 30 -7.016 2.742 -4.141 1.00 1.00 C ATOM 454 NZ LYS A 30 -8.256 2.636 -4.960 1.00 1.00 N ATOM 0 H LYS A 30 -5.031 6.319 -2.141 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.882 5.865 -1.617 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -5.438 4.664 -0.220 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -7.061 4.006 -0.263 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -5.146 4.292 -2.633 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.684 2.793 -1.902 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -8.111 3.590 -2.481 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -7.344 4.783 -3.511 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -6.170 3.006 -4.776 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -6.785 1.779 -3.686 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.002 2.468 -5.954 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -8.835 1.845 -4.612 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -8.798 3.521 -4.886 1.00 1.00 H new ATOM 468 N HIS A 31 -6.392 7.982 0.039 1.00 1.00 N ATOM 469 CA HIS A 31 -6.467 8.878 1.189 1.00 1.00 C ATOM 470 C HIS A 31 -5.916 8.211 2.449 1.00 1.00 C ATOM 471 O HIS A 31 -6.172 8.668 3.564 1.00 1.00 O ATOM 472 CB HIS A 31 -7.922 9.281 1.425 1.00 1.00 C ATOM 473 CG HIS A 31 -8.541 9.715 0.122 1.00 1.00 C ATOM 474 ND1 HIS A 31 -8.342 10.980 -0.407 1.00 1.00 N ATOM 475 CD2 HIS A 31 -9.359 9.062 -0.768 1.00 1.00 C ATOM 476 CE1 HIS A 31 -9.025 11.049 -1.566 1.00 1.00 C ATOM 477 NE2 HIS A 31 -9.663 9.906 -1.832 1.00 1.00 N ATOM 0 H HIS A 31 -5.854 8.342 -0.750 1.00 1.00 H new ATOM 0 HA HIS A 31 -5.862 9.759 0.975 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -8.479 8.443 1.843 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -7.973 10.092 2.152 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -9.713 8.047 -0.659 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -9.053 11.921 -2.202 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -10.248 9.697 -2.641 1.00 1.00 H new ATOM 485 N ALA A 32 -5.154 7.136 2.270 1.00 1.00 N ATOM 486 CA ALA A 32 -4.565 6.440 3.408 1.00 1.00 C ATOM 487 C ALA A 32 -3.580 7.357 4.122 1.00 1.00 C ATOM 488 O ALA A 32 -3.299 8.459 3.653 1.00 1.00 O ATOM 489 CB ALA A 32 -3.844 5.175 2.936 1.00 1.00 C ATOM 0 H ALA A 32 -4.932 6.732 1.360 1.00 1.00 H new ATOM 0 HA ALA A 32 -5.360 6.158 4.099 1.00 1.00 H new ATOM 0 HB1 ALA A 32 -3.408 4.663 3.794 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -4.556 4.513 2.442 1.00 1.00 H new ATOM 0 HB3 ALA A 32 -3.054 5.446 2.235 1.00 1.00 H new ATOM 495 N ARG A 33 -3.060 6.905 5.259 1.00 1.00 N ATOM 496 CA ARG A 33 -2.117 7.717 6.023 1.00 1.00 C ATOM 497 C ARG A 33 -0.677 7.276 5.776 1.00 1.00 C ATOM 498 O ARG A 33 0.109 8.007 5.173 1.00 1.00 O ATOM 499 CB ARG A 33 -2.418 7.609 7.518 1.00 1.00 C ATOM 500 CG ARG A 33 -3.740 8.318 7.821 1.00 1.00 C ATOM 501 CD ARG A 33 -3.987 8.314 9.330 1.00 1.00 C ATOM 502 NE ARG A 33 -5.310 8.850 9.627 1.00 1.00 N ATOM 503 CZ ARG A 33 -6.404 8.115 9.459 1.00 1.00 C ATOM 504 NH1 ARG A 33 -6.305 6.890 9.018 1.00 1.00 N ATOM 505 NH2 ARG A 33 -7.576 8.617 9.733 1.00 1.00 N ATOM 0 H ARG A 33 -3.271 5.995 5.668 1.00 1.00 H new ATOM 0 HA ARG A 33 -2.231 8.750 5.693 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.478 6.562 7.814 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -1.611 8.058 8.096 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -3.709 9.342 7.450 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.560 7.817 7.306 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.903 7.298 9.716 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -3.225 8.910 9.832 1.00 1.00 H new ATOM 0 HE ARG A 33 -5.397 9.807 9.970 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -5.388 6.498 8.803 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -7.144 6.325 8.889 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -7.653 9.574 10.076 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -8.416 8.052 9.604 1.00 1.00 H new ATOM 519 N SER A 34 -0.332 6.089 6.261 1.00 1.00 N ATOM 520 CA SER A 34 1.033 5.592 6.127 1.00 1.00 C ATOM 521 C SER A 34 1.066 4.169 5.573 1.00 1.00 C ATOM 522 O SER A 34 1.956 3.386 5.906 1.00 1.00 O ATOM 523 CB SER A 34 1.715 5.619 7.491 1.00 1.00 C ATOM 524 OG SER A 34 3.121 5.521 7.316 1.00 1.00 O ATOM 0 H SER A 34 -0.970 5.458 6.746 1.00 1.00 H new ATOM 0 HA SER A 34 1.559 6.238 5.424 1.00 1.00 H new ATOM 0 HB2 SER A 34 1.466 6.541 8.016 1.00 1.00 H new ATOM 0 HB3 SER A 34 1.355 4.794 8.106 1.00 1.00 H new ATOM 0 HG SER A 34 3.322 4.803 6.680 1.00 1.00 H new ATOM 530 N GLY A 35 0.097 3.835 4.730 1.00 1.00 N ATOM 531 CA GLY A 35 0.027 2.492 4.163 1.00 1.00 C ATOM 532 C GLY A 35 1.418 1.980 3.797 1.00 1.00 C ATOM 533 O GLY A 35 2.392 2.733 3.819 1.00 1.00 O ATOM 0 H GLY A 35 -0.644 4.467 4.426 1.00 1.00 H new ATOM 0 HA2 GLY A 35 -0.437 1.814 4.880 1.00 1.00 H new ATOM 0 HA3 GLY A 35 -0.606 2.500 3.276 1.00 1.00 H new ATOM 537 N GLU A 36 1.501 0.698 3.456 1.00 1.00 N ATOM 538 CA GLU A 36 2.780 0.093 3.096 1.00 1.00 C ATOM 539 C GLU A 36 2.571 -0.970 2.023 1.00 1.00 C ATOM 540 O GLU A 36 1.463 -1.473 1.843 1.00 1.00 O ATOM 541 CB GLU A 36 3.436 -0.534 4.330 1.00 1.00 C ATOM 542 CG GLU A 36 3.703 0.553 5.374 1.00 1.00 C ATOM 543 CD GLU A 36 2.445 0.808 6.197 1.00 1.00 C ATOM 544 OE1 GLU A 36 1.406 0.286 5.831 1.00 1.00 O ATOM 545 OE2 GLU A 36 2.540 1.522 7.182 1.00 1.00 O ATOM 0 H GLU A 36 0.705 0.061 3.421 1.00 1.00 H new ATOM 0 HA GLU A 36 3.437 0.870 2.705 1.00 1.00 H new ATOM 0 HB2 GLU A 36 2.787 -1.304 4.748 1.00 1.00 H new ATOM 0 HB3 GLU A 36 4.370 -1.022 4.050 1.00 1.00 H new ATOM 0 HG2 GLU A 36 4.519 0.247 6.028 1.00 1.00 H new ATOM 0 HG3 GLU A 36 4.017 1.473 4.881 1.00 1.00 H new ATOM 552 N CYS A 37 3.641 -1.297 1.306 1.00 1.00 N ATOM 553 CA CYS A 37 3.562 -2.298 0.245 1.00 1.00 C ATOM 554 C CYS A 37 4.310 -3.573 0.627 1.00 1.00 C ATOM 555 O CYS A 37 5.429 -3.523 1.139 1.00 1.00 O ATOM 556 CB CYS A 37 4.160 -1.730 -1.039 1.00 1.00 C ATOM 557 SG CYS A 37 2.868 -0.891 -1.990 1.00 1.00 S ATOM 0 H CYS A 37 4.566 -0.888 1.437 1.00 1.00 H new ATOM 0 HA CYS A 37 2.512 -2.548 0.093 1.00 1.00 H new ATOM 0 HB2 CYS A 37 4.962 -1.031 -0.801 1.00 1.00 H new ATOM 0 HB3 CYS A 37 4.601 -2.531 -1.633 1.00 1.00 H new ATOM 0 HG CYS A 37 3.245 0.324 -2.257 1.00 1.00 H new ATOM 562 N PHE A 38 3.682 -4.717 0.364 1.00 1.00 N ATOM 563 CA PHE A 38 4.295 -6.004 0.669 1.00 1.00 C ATOM 564 C PHE A 38 4.381 -6.861 -0.590 1.00 1.00 C ATOM 565 O PHE A 38 3.712 -6.584 -1.586 1.00 1.00 O ATOM 566 CB PHE A 38 3.478 -6.743 1.731 1.00 1.00 C ATOM 567 CG PHE A 38 3.407 -5.906 2.986 1.00 1.00 C ATOM 568 CD1 PHE A 38 2.460 -4.883 3.090 1.00 1.00 C ATOM 569 CD2 PHE A 38 4.290 -6.154 4.043 1.00 1.00 C ATOM 570 CE1 PHE A 38 2.394 -4.106 4.253 1.00 1.00 C ATOM 571 CE2 PHE A 38 4.225 -5.378 5.205 1.00 1.00 C ATOM 572 CZ PHE A 38 3.276 -4.354 5.311 1.00 1.00 C ATOM 0 H PHE A 38 2.755 -4.778 -0.057 1.00 1.00 H new ATOM 0 HA PHE A 38 5.300 -5.823 1.050 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.474 -6.944 1.358 1.00 1.00 H new ATOM 0 HB3 PHE A 38 3.935 -7.708 1.950 1.00 1.00 H new ATOM 0 HD1 PHE A 38 1.779 -4.692 2.273 1.00 1.00 H new ATOM 0 HD2 PHE A 38 5.021 -6.944 3.962 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.663 -3.315 4.334 1.00 1.00 H new ATOM 0 HE2 PHE A 38 4.907 -5.569 6.020 1.00 1.00 H new ATOM 0 HZ PHE A 38 3.225 -3.756 6.209 1.00 1.00 H new ATOM 582 N TYR A 39 5.205 -7.901 -0.539 1.00 1.00 N ATOM 583 CA TYR A 39 5.372 -8.786 -1.685 1.00 1.00 C ATOM 584 C TYR A 39 4.481 -10.015 -1.543 1.00 1.00 C ATOM 585 O TYR A 39 4.466 -10.664 -0.497 1.00 1.00 O ATOM 586 CB TYR A 39 6.834 -9.223 -1.801 1.00 1.00 C ATOM 587 CG TYR A 39 7.695 -8.024 -2.113 1.00 1.00 C ATOM 588 CD1 TYR A 39 8.091 -7.160 -1.085 1.00 1.00 C ATOM 589 CD2 TYR A 39 8.097 -7.775 -3.431 1.00 1.00 C ATOM 590 CE1 TYR A 39 8.890 -6.047 -1.376 1.00 1.00 C ATOM 591 CE2 TYR A 39 8.897 -6.663 -3.721 1.00 1.00 C ATOM 592 CZ TYR A 39 9.292 -5.799 -2.694 1.00 1.00 C ATOM 593 OH TYR A 39 10.080 -4.701 -2.979 1.00 1.00 O ATOM 0 H TYR A 39 5.764 -8.151 0.277 1.00 1.00 H new ATOM 0 HA TYR A 39 5.085 -8.243 -2.585 1.00 1.00 H new ATOM 0 HB2 TYR A 39 7.161 -9.686 -0.870 1.00 1.00 H new ATOM 0 HB3 TYR A 39 6.939 -9.973 -2.585 1.00 1.00 H new ATOM 0 HD1 TYR A 39 7.781 -7.352 -0.068 1.00 1.00 H new ATOM 0 HD2 TYR A 39 7.790 -8.441 -4.224 1.00 1.00 H new ATOM 0 HE1 TYR A 39 9.196 -5.380 -0.584 1.00 1.00 H new ATOM 0 HE2 TYR A 39 9.209 -6.472 -4.737 1.00 1.00 H new ATOM 0 HH TYR A 39 10.270 -4.676 -3.940 1.00 1.00 H new ATOM 603 N ASP A 40 3.739 -10.329 -2.600 1.00 1.00 N ATOM 604 CA ASP A 40 2.854 -11.488 -2.581 1.00 1.00 C ATOM 605 C ASP A 40 3.447 -12.629 -3.402 1.00 1.00 C ATOM 606 O ASP A 40 4.636 -12.625 -3.721 1.00 1.00 O ATOM 607 CB ASP A 40 1.485 -11.107 -3.149 1.00 1.00 C ATOM 608 CG ASP A 40 1.600 -10.833 -4.645 1.00 1.00 C ATOM 609 OD1 ASP A 40 2.715 -10.807 -5.139 1.00 1.00 O ATOM 610 OD2 ASP A 40 0.570 -10.651 -5.274 1.00 1.00 O ATOM 0 H ASP A 40 3.732 -9.802 -3.473 1.00 1.00 H new ATOM 0 HA ASP A 40 2.741 -11.819 -1.549 1.00 1.00 H new ATOM 0 HB2 ASP A 40 0.772 -11.912 -2.972 1.00 1.00 H new ATOM 0 HB3 ASP A 40 1.103 -10.224 -2.637 1.00 1.00 H new ATOM 615 N GLU A 41 2.610 -13.603 -3.742 1.00 1.00 N ATOM 616 CA GLU A 41 3.062 -14.746 -4.529 1.00 1.00 C ATOM 617 C GLU A 41 3.274 -14.342 -5.985 1.00 1.00 C ATOM 618 O GLU A 41 4.158 -14.866 -6.662 1.00 1.00 O ATOM 619 CB GLU A 41 2.031 -15.873 -4.456 1.00 1.00 C ATOM 620 CG GLU A 41 0.623 -15.276 -4.415 1.00 1.00 C ATOM 621 CD GLU A 41 0.255 -14.905 -2.981 1.00 1.00 C ATOM 622 OE1 GLU A 41 1.136 -14.936 -2.138 1.00 1.00 O ATOM 623 OE2 GLU A 41 -0.902 -14.597 -2.748 1.00 1.00 O ATOM 0 H GLU A 41 1.622 -13.625 -3.488 1.00 1.00 H new ATOM 0 HA GLU A 41 4.009 -15.095 -4.117 1.00 1.00 H new ATOM 0 HB2 GLU A 41 2.134 -16.530 -5.319 1.00 1.00 H new ATOM 0 HB3 GLU A 41 2.205 -16.482 -3.569 1.00 1.00 H new ATOM 0 HG2 GLU A 41 0.575 -14.393 -5.052 1.00 1.00 H new ATOM 0 HG3 GLU A 41 -0.097 -15.993 -4.810 1.00 1.00 H new ATOM 630 N LYS A 42 2.457 -13.407 -6.458 1.00 1.00 N ATOM 631 CA LYS A 42 2.565 -12.934 -7.834 1.00 1.00 C ATOM 632 C LYS A 42 3.787 -12.036 -7.998 1.00 1.00 C ATOM 633 O LYS A 42 3.995 -11.442 -9.055 1.00 1.00 O ATOM 634 CB LYS A 42 1.307 -12.152 -8.220 1.00 1.00 C ATOM 635 CG LYS A 42 0.073 -13.034 -8.018 1.00 1.00 C ATOM 636 CD LYS A 42 -1.169 -12.290 -8.508 1.00 1.00 C ATOM 637 CE LYS A 42 -2.420 -13.102 -8.166 1.00 1.00 C ATOM 638 NZ LYS A 42 -3.636 -12.290 -8.458 1.00 1.00 N ATOM 0 H LYS A 42 1.717 -12.964 -5.913 1.00 1.00 H new ATOM 0 HA LYS A 42 2.671 -13.801 -8.486 1.00 1.00 H new ATOM 0 HB2 LYS A 42 1.226 -11.251 -7.612 1.00 1.00 H new ATOM 0 HB3 LYS A 42 1.371 -11.831 -9.260 1.00 1.00 H new ATOM 0 HG2 LYS A 42 0.188 -13.970 -8.564 1.00 1.00 H new ATOM 0 HG3 LYS A 42 -0.036 -13.291 -6.964 1.00 1.00 H new ATOM 0 HD2 LYS A 42 -1.223 -11.306 -8.043 1.00 1.00 H new ATOM 0 HD3 LYS A 42 -1.109 -12.131 -9.585 1.00 1.00 H new ATOM 0 HE2 LYS A 42 -2.438 -14.024 -8.747 1.00 1.00 H new ATOM 0 HE3 LYS A 42 -2.405 -13.388 -7.114 1.00 1.00 H new ATOM 0 HZ1 LYS A 42 -4.486 -12.842 -8.225 1.00 1.00 H new ATOM 0 HZ2 LYS A 42 -3.620 -11.422 -7.885 1.00 1.00 H new ATOM 0 HZ3 LYS A 42 -3.652 -12.039 -9.467 1.00 1.00 H new ATOM 652 N ARG A 43 4.589 -11.938 -6.943 1.00 1.00 N ATOM 653 CA ARG A 43 5.782 -11.101 -6.977 1.00 1.00 C ATOM 654 C ARG A 43 5.402 -9.647 -7.235 1.00 1.00 C ATOM 655 O ARG A 43 6.240 -8.836 -7.632 1.00 1.00 O ATOM 656 CB ARG A 43 6.737 -11.587 -8.070 1.00 1.00 C ATOM 657 CG ARG A 43 6.817 -13.116 -8.033 1.00 1.00 C ATOM 658 CD ARG A 43 7.189 -13.574 -6.622 1.00 1.00 C ATOM 659 NE ARG A 43 8.139 -12.645 -6.022 1.00 1.00 N ATOM 660 CZ ARG A 43 9.447 -12.767 -6.232 1.00 1.00 C ATOM 661 NH1 ARG A 43 9.899 -13.728 -6.991 1.00 1.00 N ATOM 662 NH2 ARG A 43 10.278 -11.924 -5.684 1.00 1.00 N ATOM 0 H ARG A 43 4.436 -12.424 -6.060 1.00 1.00 H new ATOM 0 HA ARG A 43 6.281 -11.171 -6.010 1.00 1.00 H new ATOM 0 HB2 ARG A 43 6.388 -11.254 -9.047 1.00 1.00 H new ATOM 0 HB3 ARG A 43 7.727 -11.156 -7.921 1.00 1.00 H new ATOM 0 HG2 ARG A 43 5.860 -13.548 -8.326 1.00 1.00 H new ATOM 0 HG3 ARG A 43 7.559 -13.469 -8.749 1.00 1.00 H new ATOM 0 HD2 ARG A 43 6.293 -13.637 -6.005 1.00 1.00 H new ATOM 0 HD3 ARG A 43 7.622 -14.574 -6.659 1.00 1.00 H new ATOM 0 HE ARG A 43 7.795 -11.888 -5.431 1.00 1.00 H new ATOM 0 HH11 ARG A 43 9.249 -14.385 -7.423 1.00 1.00 H new ATOM 0 HH12 ARG A 43 10.902 -13.822 -7.152 1.00 1.00 H new ATOM 0 HH21 ARG A 43 9.925 -11.171 -5.094 1.00 1.00 H new ATOM 0 HH22 ARG A 43 11.281 -12.018 -5.846 1.00 1.00 H new ATOM 676 N ASN A 44 4.134 -9.325 -7.005 1.00 1.00 N ATOM 677 CA ASN A 44 3.651 -7.965 -7.206 1.00 1.00 C ATOM 678 C ASN A 44 3.601 -7.220 -5.877 1.00 1.00 C ATOM 679 O ASN A 44 3.495 -7.835 -4.816 1.00 1.00 O ATOM 680 CB ASN A 44 2.254 -7.991 -7.835 1.00 1.00 C ATOM 681 CG ASN A 44 1.192 -7.846 -6.750 1.00 1.00 C ATOM 682 OD1 ASN A 44 1.305 -8.450 -5.684 1.00 1.00 O ATOM 683 ND2 ASN A 44 0.159 -7.076 -6.960 1.00 1.00 N ATOM 0 H ASN A 44 3.426 -9.984 -6.681 1.00 1.00 H new ATOM 0 HA ASN A 44 4.337 -7.448 -7.877 1.00 1.00 H new ATOM 0 HB2 ASN A 44 2.157 -7.183 -8.560 1.00 1.00 H new ATOM 0 HB3 ASN A 44 2.107 -8.925 -8.377 1.00 1.00 H new ATOM 0 HD21 ASN A 44 -0.556 -6.974 -6.240 1.00 1.00 H new ATOM 0 HD22 ASN A 44 0.067 -6.576 -7.844 1.00 1.00 H new ATOM 690 N LEU A 45 3.680 -5.896 -5.941 1.00 1.00 N ATOM 691 CA LEU A 45 3.664 -5.080 -4.732 1.00 1.00 C ATOM 692 C LEU A 45 2.231 -4.776 -4.306 1.00 1.00 C ATOM 693 O LEU A 45 1.568 -3.917 -4.889 1.00 1.00 O ATOM 694 CB LEU A 45 4.418 -3.771 -4.975 1.00 1.00 C ATOM 695 CG LEU A 45 5.771 -4.075 -5.623 1.00 1.00 C ATOM 696 CD1 LEU A 45 6.401 -2.774 -6.123 1.00 1.00 C ATOM 697 CD2 LEU A 45 6.695 -4.724 -4.591 1.00 1.00 C ATOM 0 H LEU A 45 3.755 -5.367 -6.810 1.00 1.00 H new ATOM 0 HA LEU A 45 4.154 -5.638 -3.934 1.00 1.00 H new ATOM 0 HB2 LEU A 45 3.833 -3.116 -5.620 1.00 1.00 H new ATOM 0 HB3 LEU A 45 4.564 -3.243 -4.033 1.00 1.00 H new ATOM 0 HG LEU A 45 5.627 -4.755 -6.462 1.00 1.00 H new ATOM 0 HD11 LEU A 45 7.365 -2.990 -6.584 1.00 1.00 H new ATOM 0 HD12 LEU A 45 5.743 -2.310 -6.857 1.00 1.00 H new ATOM 0 HD13 LEU A 45 6.545 -2.094 -5.284 1.00 1.00 H new ATOM 0 HD21 LEU A 45 7.659 -4.941 -5.051 1.00 1.00 H new ATOM 0 HD22 LEU A 45 6.839 -4.043 -3.752 1.00 1.00 H new ATOM 0 HD23 LEU A 45 6.247 -5.651 -4.233 1.00 1.00 H new ATOM 709 N GLN A 46 1.758 -5.486 -3.286 1.00 1.00 N ATOM 710 CA GLN A 46 0.404 -5.280 -2.785 1.00 1.00 C ATOM 711 C GLN A 46 0.345 -4.047 -1.888 1.00 1.00 C ATOM 712 O GLN A 46 0.964 -4.010 -0.825 1.00 1.00 O ATOM 713 CB GLN A 46 -0.054 -6.512 -1.999 1.00 1.00 C ATOM 714 CG GLN A 46 -0.252 -7.684 -2.961 1.00 1.00 C ATOM 715 CD GLN A 46 -1.408 -7.390 -3.910 1.00 1.00 C ATOM 716 OE1 GLN A 46 -1.481 -8.021 -5.050 1.00 1.00 O flip ATOM 717 NE2 GLN A 46 -2.270 -6.565 -3.605 1.00 1.00 N flip ATOM 0 H GLN A 46 2.289 -6.204 -2.793 1.00 1.00 H new ATOM 0 HA GLN A 46 -0.259 -5.125 -3.636 1.00 1.00 H new ATOM 0 HB2 GLN A 46 0.687 -6.770 -1.242 1.00 1.00 H new ATOM 0 HB3 GLN A 46 -0.985 -6.297 -1.474 1.00 1.00 H new ATOM 0 HG2 GLN A 46 0.662 -7.856 -3.530 1.00 1.00 H new ATOM 0 HG3 GLN A 46 -0.455 -8.596 -2.399 1.00 1.00 H new ATOM 0 HE21 GLN A 46 -2.212 -6.072 -2.714 1.00 1.00 H new ATOM 0 HE22 GLN A 46 -3.042 -6.374 -4.244 1.00 1.00 H new ATOM 726 N CYS A 47 -0.403 -3.039 -2.327 1.00 1.00 N ATOM 727 CA CYS A 47 -0.536 -1.806 -1.560 1.00 1.00 C ATOM 728 C CYS A 47 -1.579 -1.964 -0.456 1.00 1.00 C ATOM 729 O CYS A 47 -2.773 -2.088 -0.730 1.00 1.00 O ATOM 730 CB CYS A 47 -0.942 -0.658 -2.486 1.00 1.00 C ATOM 731 SG CYS A 47 0.082 -0.696 -3.978 1.00 1.00 S ATOM 0 H CYS A 47 -0.923 -3.052 -3.204 1.00 1.00 H new ATOM 0 HA CYS A 47 0.427 -1.583 -1.101 1.00 1.00 H new ATOM 0 HB2 CYS A 47 -1.995 -0.747 -2.752 1.00 1.00 H new ATOM 0 HB3 CYS A 47 -0.822 0.297 -1.974 1.00 1.00 H new ATOM 0 HG CYS A 47 1.332 -0.816 -3.643 1.00 1.00 H new ATOM 736 N ILE A 48 -1.120 -1.955 0.792 1.00 1.00 N ATOM 737 CA ILE A 48 -2.024 -2.092 1.928 1.00 1.00 C ATOM 738 C ILE A 48 -2.197 -0.754 2.640 1.00 1.00 C ATOM 739 O ILE A 48 -1.323 -0.323 3.392 1.00 1.00 O ATOM 740 CB ILE A 48 -1.476 -3.126 2.913 1.00 1.00 C ATOM 741 CG1 ILE A 48 -1.161 -4.424 2.167 1.00 1.00 C ATOM 742 CG2 ILE A 48 -2.523 -3.403 3.994 1.00 1.00 C ATOM 743 CD1 ILE A 48 -0.651 -5.471 3.159 1.00 1.00 C ATOM 0 H ILE A 48 -0.136 -1.855 1.041 1.00 1.00 H new ATOM 0 HA ILE A 48 -2.994 -2.423 1.556 1.00 1.00 H new ATOM 0 HB ILE A 48 -0.567 -2.742 3.375 1.00 1.00 H new ATOM 0 HG12 ILE A 48 -2.054 -4.791 1.661 1.00 1.00 H new ATOM 0 HG13 ILE A 48 -0.411 -4.241 1.397 1.00 1.00 H new ATOM 0 HG21 ILE A 48 -2.134 -4.140 4.697 1.00 1.00 H new ATOM 0 HG22 ILE A 48 -2.750 -2.479 4.526 1.00 1.00 H new ATOM 0 HG23 ILE A 48 -3.431 -3.788 3.531 1.00 1.00 H new ATOM 0 HD11 ILE A 48 -0.426 -6.396 2.628 1.00 1.00 H new ATOM 0 HD12 ILE A 48 0.253 -5.103 3.644 1.00 1.00 H new ATOM 0 HD13 ILE A 48 -1.416 -5.661 3.912 1.00 1.00 H new ATOM 755 N CYS A 49 -3.330 -0.103 2.399 1.00 1.00 N ATOM 756 CA CYS A 49 -3.608 1.187 3.025 1.00 1.00 C ATOM 757 C CYS A 49 -3.946 1.004 4.502 1.00 1.00 C ATOM 758 O CYS A 49 -4.807 0.200 4.857 1.00 1.00 O ATOM 759 CB CYS A 49 -4.775 1.870 2.315 1.00 1.00 C ATOM 760 SG CYS A 49 -4.233 2.470 0.695 1.00 1.00 S ATOM 0 H CYS A 49 -4.066 -0.443 1.780 1.00 1.00 H new ATOM 0 HA CYS A 49 -2.717 1.810 2.942 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -5.602 1.170 2.197 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -5.144 2.700 2.917 1.00 1.00 H new ATOM 0 HG CYS A 49 -2.942 2.624 0.699 1.00 1.00 H new ATOM 765 N ASP A 50 -3.256 1.751 5.359 1.00 1.00 N ATOM 766 CA ASP A 50 -3.486 1.658 6.797 1.00 1.00 C ATOM 767 C ASP A 50 -4.231 2.881 7.317 1.00 1.00 C ATOM 768 O ASP A 50 -4.035 3.992 6.825 1.00 1.00 O ATOM 769 CB ASP A 50 -2.153 1.551 7.535 1.00 1.00 C ATOM 770 CG ASP A 50 -1.437 2.897 7.492 1.00 1.00 C ATOM 771 OD1 ASP A 50 -2.116 3.909 7.539 1.00 1.00 O ATOM 772 OD2 ASP A 50 -0.219 2.897 7.419 1.00 1.00 O ATOM 0 H ASP A 50 -2.538 2.422 5.086 1.00 1.00 H new ATOM 0 HA ASP A 50 -4.090 0.769 6.977 1.00 1.00 H new ATOM 0 HB2 ASP A 50 -2.321 1.250 8.569 1.00 1.00 H new ATOM 0 HB3 ASP A 50 -1.532 0.782 7.076 1.00 1.00 H new ATOM 777 N TYR A 51 -5.071 2.675 8.326 1.00 1.00 N ATOM 778 CA TYR A 51 -5.806 3.783 8.930 1.00 1.00 C ATOM 779 C TYR A 51 -5.306 4.036 10.345 1.00 1.00 C ATOM 780 O TYR A 51 -5.712 3.355 11.285 1.00 1.00 O ATOM 781 CB TYR A 51 -7.306 3.481 8.980 1.00 1.00 C ATOM 782 CG TYR A 51 -7.885 3.521 7.588 1.00 1.00 C ATOM 783 CD1 TYR A 51 -7.487 2.575 6.639 1.00 1.00 C ATOM 784 CD2 TYR A 51 -8.825 4.503 7.247 1.00 1.00 C ATOM 785 CE1 TYR A 51 -8.027 2.608 5.348 1.00 1.00 C ATOM 786 CE2 TYR A 51 -9.365 4.536 5.957 1.00 1.00 C ATOM 787 CZ TYR A 51 -8.966 3.588 5.007 1.00 1.00 C ATOM 788 OH TYR A 51 -9.499 3.620 3.735 1.00 1.00 O ATOM 0 H TYR A 51 -5.259 1.762 8.740 1.00 1.00 H new ATOM 0 HA TYR A 51 -5.640 4.668 8.315 1.00 1.00 H new ATOM 0 HB2 TYR A 51 -7.474 2.500 9.425 1.00 1.00 H new ATOM 0 HB3 TYR A 51 -7.811 4.209 9.614 1.00 1.00 H new ATOM 0 HD1 TYR A 51 -6.763 1.818 6.902 1.00 1.00 H new ATOM 0 HD2 TYR A 51 -9.132 5.234 7.980 1.00 1.00 H new ATOM 0 HE1 TYR A 51 -7.719 1.877 4.615 1.00 1.00 H new ATOM 0 HE2 TYR A 51 -10.089 5.293 5.694 1.00 1.00 H new ATOM 0 HH TYR A 51 -10.136 4.362 3.666 1.00 1.00 H new ATOM 798 N CYS A 52 -4.429 5.021 10.492 1.00 1.00 N ATOM 799 CA CYS A 52 -3.902 5.369 11.807 1.00 1.00 C ATOM 800 C CYS A 52 -2.830 4.381 12.267 1.00 1.00 C ATOM 801 O CYS A 52 -1.691 4.767 12.531 1.00 1.00 O ATOM 802 CB CYS A 52 -5.043 5.391 12.822 1.00 1.00 C ATOM 803 SG CYS A 52 -6.527 6.067 12.038 1.00 1.00 S ATOM 0 H CYS A 52 -4.070 5.589 9.725 1.00 1.00 H new ATOM 0 HA CYS A 52 -3.441 6.354 11.735 1.00 1.00 H new ATOM 0 HB2 CYS A 52 -5.238 4.383 13.189 1.00 1.00 H new ATOM 0 HB3 CYS A 52 -4.766 5.996 13.685 1.00 1.00 H new ATOM 0 HG CYS A 52 -7.502 6.086 12.898 1.00 1.00 H new ATOM 808 N GLU A 53 -3.203 3.110 12.377 1.00 1.00 N ATOM 809 CA GLU A 53 -2.263 2.085 12.824 1.00 1.00 C ATOM 810 C GLU A 53 -1.701 1.306 11.638 1.00 1.00 C ATOM 811 O GLU A 53 -2.451 0.733 10.849 1.00 1.00 O ATOM 812 CB GLU A 53 -2.958 1.121 13.787 1.00 1.00 C ATOM 813 CG GLU A 53 -3.494 1.901 14.991 1.00 1.00 C ATOM 814 CD GLU A 53 -2.335 2.486 15.790 1.00 1.00 C ATOM 815 OE1 GLU A 53 -1.223 2.015 15.615 1.00 1.00 O ATOM 816 OE2 GLU A 53 -2.576 3.396 16.566 1.00 1.00 O ATOM 0 H GLU A 53 -4.140 2.766 12.165 1.00 1.00 H new ATOM 0 HA GLU A 53 -1.439 2.581 13.336 1.00 1.00 H new ATOM 0 HB2 GLU A 53 -3.775 0.609 13.279 1.00 1.00 H new ATOM 0 HB3 GLU A 53 -2.258 0.354 14.119 1.00 1.00 H new ATOM 0 HG2 GLU A 53 -4.154 2.700 14.653 1.00 1.00 H new ATOM 0 HG3 GLU A 53 -4.089 1.244 15.625 1.00 1.00 H new