USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=21 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 16 CYS SG : rot -149:sc= -0.23 USER MOD Set 1.2: A 22 CYS SG : rot -110:sc= -5.2! USER MOD Set 1.3: A 37 CYS SG : rot 110:sc= 0.444! USER MOD Set 1.4: A 47 CYS SG : rot -36:sc= 0.404! USER MOD Set 2.1: A 44 ASN : amide:sc= -5.83! C(o=-11!,f=-18!) USER MOD Set 2.2: A 46 GLN :FLIP amide:sc= -5.31! C(o=-18!,f=-11!) USER MOD Set 3.1: A 26 CYS SG : rot 93:sc= -1.31! USER MOD Set 3.2: A 30 LYS NZ :NH3+ -131:sc= -0.514 (180deg=-2.11!) USER MOD Single : A 4 CYS SG : rot -116:sc= -2.5! USER MOD Single : A 5 LYS NZ :NH3+ -177:sc=0.000405 (180deg=-0.0409) USER MOD Single : A 6 LYS NZ :NH3+ 156:sc= 0.00549 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -3.42! C(o=-3.4!,f=-8.5!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 158:sc= -0.0879 (180deg=-0.543) USER MOD Single : A 17 GLN : amide:sc= -0.674 K(o=-0.67,f=-2.4!) USER MOD Single : A 20 ASN : amide:sc=-0.00781 K(o=-0.0078,f=-0.71) USER MOD Single : A 21 GLN : amide:sc= -0.569 X(o=-0.57,f=-0.74!) USER MOD Single : A 23 ASN : amide:sc= -4.91! C(o=-4.9!,f=-13!) 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= -0.28 X(o=-0.28,f=-0.14) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -157:sc= -0.0912 (180deg=-0.774) USER MOD Single : A 49 CYS SG : rot 127:sc= -3.11! USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 CYS SG : rot 180:sc= -1.12! USER MOD ----------------------------------------------------------------- ATOM 35 N CYS A 4 -7.741 -2.231 10.648 1.00 1.00 N ATOM 36 CA CYS A 4 -7.057 -1.003 10.262 1.00 1.00 C ATOM 37 C CYS A 4 -6.380 -1.173 8.906 1.00 1.00 C ATOM 38 O CYS A 4 -5.955 -0.197 8.286 1.00 1.00 O ATOM 39 CB CYS A 4 -6.009 -0.636 11.313 1.00 1.00 C ATOM 40 SG CYS A 4 -6.652 -1.009 12.963 1.00 1.00 S ATOM 0 HA CYS A 4 -7.795 -0.204 10.191 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -5.089 -1.193 11.135 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -5.760 0.422 11.239 1.00 1.00 H new ATOM 0 HG CYS A 4 -6.772 0.093 13.641 1.00 1.00 H new ATOM 45 N LYS A 5 -6.280 -2.419 8.452 1.00 1.00 N ATOM 46 CA LYS A 5 -5.645 -2.704 7.168 1.00 1.00 C ATOM 47 C LYS A 5 -6.686 -2.982 6.087 1.00 1.00 C ATOM 48 O LYS A 5 -7.691 -3.649 6.334 1.00 1.00 O ATOM 49 CB LYS A 5 -4.724 -3.920 7.297 1.00 1.00 C ATOM 50 CG LYS A 5 -3.773 -3.726 8.477 1.00 1.00 C ATOM 51 CD LYS A 5 -2.836 -2.551 8.191 1.00 1.00 C ATOM 52 CE LYS A 5 -1.625 -2.625 9.123 1.00 1.00 C ATOM 53 NZ LYS A 5 -2.090 -2.678 10.538 1.00 1.00 N ATOM 0 H LYS A 5 -6.626 -3.240 8.948 1.00 1.00 H new ATOM 0 HA LYS A 5 -5.066 -1.826 6.881 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -5.317 -4.823 7.441 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -4.154 -4.056 6.378 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -4.341 -3.538 9.388 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -3.194 -4.634 8.644 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -2.510 -2.577 7.151 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -3.363 -1.608 8.336 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -1.028 -3.507 8.892 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -0.983 -1.757 8.972 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -1.267 -2.677 11.174 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -2.684 -1.849 10.739 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -2.643 -3.545 10.689 1.00 1.00 H new ATOM 67 N LYS A 6 -6.429 -2.478 4.885 1.00 1.00 N ATOM 68 CA LYS A 6 -7.338 -2.686 3.764 1.00 1.00 C ATOM 69 C LYS A 6 -6.534 -2.912 2.491 1.00 1.00 C ATOM 70 O LYS A 6 -5.811 -2.026 2.038 1.00 1.00 O ATOM 71 CB LYS A 6 -8.265 -1.478 3.593 1.00 1.00 C ATOM 72 CG LYS A 6 -8.979 -1.193 4.917 1.00 1.00 C ATOM 73 CD LYS A 6 -9.969 -0.042 4.729 1.00 1.00 C ATOM 74 CE LYS A 6 -10.412 0.478 6.096 1.00 1.00 C ATOM 75 NZ LYS A 6 -11.496 1.483 5.917 1.00 1.00 N ATOM 0 H LYS A 6 -5.602 -1.924 4.662 1.00 1.00 H new ATOM 0 HA LYS A 6 -7.951 -3.564 3.965 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -7.690 -0.606 3.282 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -8.995 -1.675 2.808 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -9.504 -2.085 5.258 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -8.251 -0.938 5.687 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -9.505 0.761 4.156 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -10.834 -0.382 4.160 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -10.765 -0.347 6.714 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -9.567 0.928 6.617 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -12.066 1.537 6.785 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -11.077 2.414 5.720 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -12.103 1.201 5.121 1.00 1.00 H new ATOM 89 N VAL A 7 -6.650 -4.109 1.929 1.00 1.00 N ATOM 90 CA VAL A 7 -5.924 -4.446 0.709 1.00 1.00 C ATOM 91 C VAL A 7 -6.562 -3.799 -0.518 1.00 1.00 C ATOM 92 O VAL A 7 -7.773 -3.890 -0.725 1.00 1.00 O ATOM 93 CB VAL A 7 -5.896 -5.963 0.525 1.00 1.00 C ATOM 94 CG1 VAL A 7 -4.948 -6.323 -0.620 1.00 1.00 C ATOM 95 CG2 VAL A 7 -5.410 -6.623 1.817 1.00 1.00 C ATOM 0 H VAL A 7 -7.236 -4.859 2.295 1.00 1.00 H new ATOM 0 HA VAL A 7 -4.908 -4.063 0.809 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.899 -6.319 0.289 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -4.929 -7.405 -0.750 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -5.294 -5.853 -1.540 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -3.944 -5.968 -0.387 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -5.389 -7.705 1.687 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -4.407 -6.267 2.053 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -6.087 -6.368 2.633 1.00 1.00 H new ATOM 105 N TYR A 8 -5.732 -3.155 -1.334 1.00 1.00 N ATOM 106 CA TYR A 8 -6.216 -2.493 -2.539 1.00 1.00 C ATOM 107 C TYR A 8 -5.689 -3.203 -3.781 1.00 1.00 C ATOM 108 O TYR A 8 -4.665 -2.816 -4.343 1.00 1.00 O ATOM 109 CB TYR A 8 -5.767 -1.030 -2.555 1.00 1.00 C ATOM 110 CG TYR A 8 -6.820 -0.177 -1.889 1.00 1.00 C ATOM 111 CD1 TYR A 8 -7.197 -0.435 -0.566 1.00 1.00 C ATOM 112 CD2 TYR A 8 -7.421 0.873 -2.596 1.00 1.00 C ATOM 113 CE1 TYR A 8 -8.174 0.356 0.051 1.00 1.00 C ATOM 114 CE2 TYR A 8 -8.398 1.664 -1.978 1.00 1.00 C ATOM 115 CZ TYR A 8 -8.775 1.405 -0.655 1.00 1.00 C ATOM 116 OH TYR A 8 -9.738 2.184 -0.047 1.00 1.00 O ATOM 0 H TYR A 8 -4.726 -3.078 -1.183 1.00 1.00 H new ATOM 0 HA TYR A 8 -7.305 -2.533 -2.541 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -4.815 -0.924 -2.035 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -5.609 -0.697 -3.581 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -6.734 -1.244 -0.021 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -7.131 1.072 -3.617 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -8.464 0.157 1.072 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -8.861 2.474 -2.522 1.00 1.00 H new ATOM 0 HH TYR A 8 -10.051 2.867 -0.676 1.00 1.00 H new ATOM 126 N GLU A 9 -6.395 -4.248 -4.202 1.00 1.00 N ATOM 127 CA GLU A 9 -6.007 -4.988 -5.398 1.00 1.00 C ATOM 128 C GLU A 9 -6.246 -4.147 -6.644 1.00 1.00 C ATOM 129 O GLU A 9 -7.005 -3.179 -6.617 1.00 1.00 O ATOM 130 CB GLU A 9 -6.806 -6.289 -5.491 1.00 1.00 C ATOM 131 CG GLU A 9 -6.540 -7.137 -4.247 1.00 1.00 C ATOM 132 CD GLU A 9 -5.083 -7.581 -4.219 1.00 1.00 C ATOM 133 OE1 GLU A 9 -4.445 -7.520 -5.258 1.00 1.00 O ATOM 134 OE2 GLU A 9 -4.624 -7.975 -3.159 1.00 1.00 O ATOM 0 H GLU A 9 -7.232 -4.599 -3.737 1.00 1.00 H new ATOM 0 HA GLU A 9 -4.945 -5.223 -5.331 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -7.870 -6.070 -5.575 1.00 1.00 H new ATOM 0 HB3 GLU A 9 -6.522 -6.840 -6.388 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -6.771 -6.563 -3.350 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -7.194 -8.009 -4.245 1.00 1.00 H new ATOM 141 N ASN A 10 -5.600 -4.530 -7.739 1.00 1.00 N ATOM 142 CA ASN A 10 -5.753 -3.805 -8.990 1.00 1.00 C ATOM 143 C ASN A 10 -5.017 -2.476 -8.912 1.00 1.00 C ATOM 144 O ASN A 10 -5.024 -1.699 -9.867 1.00 1.00 O ATOM 145 CB ASN A 10 -7.236 -3.555 -9.278 1.00 1.00 C ATOM 146 CG ASN A 10 -8.068 -4.738 -8.796 1.00 1.00 C ATOM 147 OD1 ASN A 10 -7.519 -5.780 -8.438 1.00 1.00 O ATOM 148 ND2 ASN A 10 -9.369 -4.637 -8.763 1.00 1.00 N ATOM 0 H ASN A 10 -4.971 -5.332 -7.784 1.00 1.00 H new ATOM 0 HA ASN A 10 -5.330 -4.405 -9.796 1.00 1.00 H new ATOM 0 HB2 ASN A 10 -7.563 -2.643 -8.779 1.00 1.00 H new ATOM 0 HB3 ASN A 10 -7.387 -3.405 -10.347 1.00 1.00 H new ATOM 0 HD21 ASN A 10 -9.933 -5.423 -8.440 1.00 1.00 H new ATOM 0 HD22 ASN A 10 -9.821 -3.772 -9.060 1.00 1.00 H new ATOM 155 N TYR A 11 -4.390 -2.212 -7.767 1.00 1.00 N ATOM 156 CA TYR A 11 -3.658 -0.961 -7.606 1.00 1.00 C ATOM 157 C TYR A 11 -2.138 -1.160 -7.551 1.00 1.00 C ATOM 158 O TYR A 11 -1.382 -0.218 -7.778 1.00 1.00 O ATOM 159 CB TYR A 11 -4.125 -0.250 -6.332 1.00 1.00 C ATOM 160 CG TYR A 11 -5.307 0.635 -6.658 1.00 1.00 C ATOM 161 CD1 TYR A 11 -6.608 0.126 -6.571 1.00 1.00 C ATOM 162 CD2 TYR A 11 -5.101 1.966 -7.045 1.00 1.00 C ATOM 163 CE1 TYR A 11 -7.703 0.946 -6.870 1.00 1.00 C ATOM 164 CE2 TYR A 11 -6.197 2.786 -7.345 1.00 1.00 C ATOM 165 CZ TYR A 11 -7.497 2.276 -7.257 1.00 1.00 C ATOM 166 OH TYR A 11 -8.576 3.084 -7.552 1.00 1.00 O ATOM 0 H TYR A 11 -4.374 -2.831 -6.957 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.872 -0.353 -8.485 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -4.403 -0.982 -5.574 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -3.313 0.347 -5.916 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -6.767 -0.900 -6.273 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -4.098 2.360 -7.112 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -8.707 0.553 -6.802 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -6.038 3.812 -7.644 1.00 1.00 H new ATOM 0 HH TYR A 11 -8.258 3.977 -7.802 1.00 1.00 H new ATOM 176 N PRO A 12 -1.675 -2.354 -7.286 1.00 1.00 N ATOM 177 CA PRO A 12 -0.225 -2.668 -7.212 1.00 1.00 C ATOM 178 C PRO A 12 0.492 -2.073 -8.420 1.00 1.00 C ATOM 179 O PRO A 12 0.100 -2.323 -9.560 1.00 1.00 O ATOM 180 CB PRO A 12 -0.185 -4.209 -7.242 1.00 1.00 C ATOM 181 CG PRO A 12 -1.491 -4.668 -6.652 1.00 1.00 C ATOM 182 CD PRO A 12 -2.516 -3.583 -6.988 1.00 1.00 C ATOM 0 HA PRO A 12 0.267 -2.260 -6.329 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -0.066 -4.577 -8.261 1.00 1.00 H new ATOM 0 HB3 PRO A 12 0.659 -4.589 -6.666 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -1.790 -5.629 -7.070 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -1.405 -4.802 -5.574 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -3.127 -3.865 -7.845 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -3.197 -3.407 -6.155 1.00 1.00 H new ATOM 190 N VAL A 13 1.516 -1.264 -8.174 1.00 1.00 N ATOM 191 CA VAL A 13 2.265 -0.660 -9.272 1.00 1.00 C ATOM 192 C VAL A 13 3.769 -0.800 -9.066 1.00 1.00 C ATOM 193 O VAL A 13 4.272 -0.623 -7.956 1.00 1.00 O ATOM 194 CB VAL A 13 1.918 0.825 -9.366 1.00 1.00 C ATOM 195 CG1 VAL A 13 2.404 1.386 -10.703 1.00 1.00 C ATOM 196 CG2 VAL A 13 0.404 1.005 -9.256 1.00 1.00 C ATOM 0 H VAL A 13 1.843 -1.013 -7.241 1.00 1.00 H new ATOM 0 HA VAL A 13 1.991 -1.179 -10.191 1.00 1.00 H new ATOM 0 HB VAL A 13 2.407 1.360 -8.552 1.00 1.00 H new ATOM 0 HG11 VAL A 13 2.154 2.445 -10.765 1.00 1.00 H new ATOM 0 HG12 VAL A 13 3.484 1.263 -10.778 1.00 1.00 H new ATOM 0 HG13 VAL A 13 1.920 0.850 -11.520 1.00 1.00 H new ATOM 0 HG21 VAL A 13 0.158 2.065 -9.323 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -0.086 0.466 -10.067 1.00 1.00 H new ATOM 0 HG23 VAL A 13 0.059 0.612 -8.299 1.00 1.00 H new ATOM 206 N SER A 14 4.484 -1.099 -10.146 1.00 1.00 N ATOM 207 CA SER A 14 5.932 -1.219 -10.071 1.00 1.00 C ATOM 208 C SER A 14 6.504 0.026 -9.407 1.00 1.00 C ATOM 209 O SER A 14 7.544 -0.025 -8.749 1.00 1.00 O ATOM 210 CB SER A 14 6.519 -1.377 -11.474 1.00 1.00 C ATOM 211 OG SER A 14 6.337 -0.169 -12.201 1.00 1.00 O ATOM 0 H SER A 14 4.088 -1.261 -11.072 1.00 1.00 H new ATOM 0 HA SER A 14 6.192 -2.099 -9.483 1.00 1.00 H new ATOM 0 HB2 SER A 14 7.580 -1.620 -11.411 1.00 1.00 H new ATOM 0 HB3 SER A 14 6.033 -2.203 -11.993 1.00 1.00 H new ATOM 0 HG SER A 14 6.714 -0.268 -13.100 1.00 1.00 H new ATOM 217 N LYS A 15 5.804 1.145 -9.579 1.00 1.00 N ATOM 218 CA LYS A 15 6.228 2.405 -8.981 1.00 1.00 C ATOM 219 C LYS A 15 6.169 2.307 -7.461 1.00 1.00 C ATOM 220 O LYS A 15 6.890 3.009 -6.754 1.00 1.00 O ATOM 221 CB LYS A 15 5.319 3.544 -9.455 1.00 1.00 C ATOM 222 CG LYS A 15 5.483 3.741 -10.963 1.00 1.00 C ATOM 223 CD LYS A 15 4.692 4.974 -11.408 1.00 1.00 C ATOM 224 CE LYS A 15 4.735 5.088 -12.933 1.00 1.00 C ATOM 225 NZ LYS A 15 3.976 3.957 -13.539 1.00 1.00 N ATOM 0 H LYS A 15 4.945 1.203 -10.125 1.00 1.00 H new ATOM 0 HA LYS A 15 7.253 2.611 -9.289 1.00 1.00 H new ATOM 0 HB2 LYS A 15 4.280 3.315 -9.219 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.570 4.465 -8.929 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.537 3.863 -11.212 1.00 1.00 H new ATOM 0 HG3 LYS A 15 5.130 2.858 -11.496 1.00 1.00 H new ATOM 0 HD2 LYS A 15 3.659 4.898 -11.068 1.00 1.00 H new ATOM 0 HD3 LYS A 15 5.112 5.872 -10.954 1.00 1.00 H new ATOM 0 HE2 LYS A 15 4.306 6.039 -13.249 1.00 1.00 H new ATOM 0 HE3 LYS A 15 5.768 5.074 -13.280 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 3.684 4.212 -14.504 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 4.581 3.112 -13.573 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 3.133 3.757 -12.964 1.00 1.00 H new ATOM 239 N CYS A 16 5.303 1.426 -6.967 1.00 1.00 N ATOM 240 CA CYS A 16 5.155 1.244 -5.528 1.00 1.00 C ATOM 241 C CYS A 16 6.436 0.669 -4.935 1.00 1.00 C ATOM 242 O CYS A 16 6.701 0.820 -3.743 1.00 1.00 O ATOM 243 CB CYS A 16 3.978 0.309 -5.237 1.00 1.00 C ATOM 244 SG CYS A 16 2.460 1.025 -5.914 1.00 1.00 S ATOM 0 H CYS A 16 4.699 0.833 -7.536 1.00 1.00 H new ATOM 0 HA CYS A 16 4.960 2.214 -5.070 1.00 1.00 H new ATOM 0 HB2 CYS A 16 4.160 -0.671 -5.679 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.875 0.160 -4.162 1.00 1.00 H new ATOM 0 HG CYS A 16 1.446 0.661 -5.186 1.00 1.00 H new ATOM 249 N GLN A 17 7.232 0.016 -5.777 1.00 1.00 N ATOM 250 CA GLN A 17 8.490 -0.560 -5.323 1.00 1.00 C ATOM 251 C GLN A 17 9.217 0.429 -4.419 1.00 1.00 C ATOM 252 O GLN A 17 10.137 0.062 -3.688 1.00 1.00 O ATOM 253 CB GLN A 17 9.371 -0.907 -6.526 1.00 1.00 C ATOM 254 CG GLN A 17 9.842 0.382 -7.199 1.00 1.00 C ATOM 255 CD GLN A 17 10.383 0.077 -8.592 1.00 1.00 C ATOM 256 OE1 GLN A 17 10.354 -1.072 -9.033 1.00 1.00 O ATOM 257 NE2 GLN A 17 10.878 1.044 -9.315 1.00 1.00 N ATOM 0 H GLN A 17 7.030 -0.126 -6.767 1.00 1.00 H new ATOM 0 HA GLN A 17 8.280 -1.470 -4.761 1.00 1.00 H new ATOM 0 HB2 GLN A 17 10.229 -1.497 -6.204 1.00 1.00 H new ATOM 0 HB3 GLN A 17 8.813 -1.518 -7.236 1.00 1.00 H new ATOM 0 HG2 GLN A 17 9.015 1.089 -7.268 1.00 1.00 H new ATOM 0 HG3 GLN A 17 10.616 0.855 -6.595 1.00 1.00 H new ATOM 0 HE21 GLN A 17 10.901 1.995 -8.948 1.00 1.00 H new ATOM 0 HE22 GLN A 17 11.242 0.849 -10.248 1.00 1.00 H new ATOM 266 N LEU A 18 8.791 1.688 -4.477 1.00 1.00 N ATOM 267 CA LEU A 18 9.385 2.729 -3.646 1.00 1.00 C ATOM 268 C LEU A 18 8.501 3.008 -2.436 1.00 1.00 C ATOM 269 O LEU A 18 7.447 3.631 -2.558 1.00 1.00 O ATOM 270 CB LEU A 18 9.559 4.015 -4.457 1.00 1.00 C ATOM 271 CG LEU A 18 10.387 3.727 -5.709 1.00 1.00 C ATOM 272 CD1 LEU A 18 10.521 5.007 -6.538 1.00 1.00 C ATOM 273 CD2 LEU A 18 11.778 3.240 -5.298 1.00 1.00 C ATOM 0 H LEU A 18 8.040 2.010 -5.088 1.00 1.00 H new ATOM 0 HA LEU A 18 10.361 2.383 -3.304 1.00 1.00 H new ATOM 0 HB2 LEU A 18 8.584 4.414 -4.738 1.00 1.00 H new ATOM 0 HB3 LEU A 18 10.052 4.775 -3.850 1.00 1.00 H new ATOM 0 HG LEU A 18 9.892 2.959 -6.303 1.00 1.00 H new ATOM 0 HD11 LEU A 18 11.111 4.802 -7.431 1.00 1.00 H new ATOM 0 HD12 LEU A 18 9.531 5.357 -6.830 1.00 1.00 H new ATOM 0 HD13 LEU A 18 11.016 5.775 -5.944 1.00 1.00 H new ATOM 0 HD21 LEU A 18 12.370 3.034 -6.190 1.00 1.00 H new ATOM 0 HD22 LEU A 18 12.272 4.009 -4.704 1.00 1.00 H new ATOM 0 HD23 LEU A 18 11.685 2.329 -4.706 1.00 1.00 H new ATOM 285 N ALA A 19 8.934 2.539 -1.270 1.00 1.00 N ATOM 286 CA ALA A 19 8.168 2.748 -0.046 1.00 1.00 C ATOM 287 C ALA A 19 7.690 4.193 0.043 1.00 1.00 C ATOM 288 O ALA A 19 6.763 4.505 0.790 1.00 1.00 O ATOM 289 CB ALA A 19 9.028 2.412 1.173 1.00 1.00 C ATOM 0 H ALA A 19 9.802 2.017 -1.147 1.00 1.00 H new ATOM 0 HA ALA A 19 7.299 2.091 -0.065 1.00 1.00 H new ATOM 0 HB1 ALA A 19 8.448 2.571 2.082 1.00 1.00 H new ATOM 0 HB2 ALA A 19 9.342 1.370 1.120 1.00 1.00 H new ATOM 0 HB3 ALA A 19 9.907 3.056 1.186 1.00 1.00 H new ATOM 295 N ASN A 20 8.324 5.069 -0.730 1.00 1.00 N ATOM 296 CA ASN A 20 7.953 6.478 -0.729 1.00 1.00 C ATOM 297 C ASN A 20 6.703 6.687 -1.575 1.00 1.00 C ATOM 298 O ASN A 20 5.742 7.321 -1.139 1.00 1.00 O ATOM 299 CB ASN A 20 9.102 7.324 -1.283 1.00 1.00 C ATOM 300 CG ASN A 20 10.303 7.251 -0.345 1.00 1.00 C ATOM 301 OD1 ASN A 20 10.142 7.295 0.876 1.00 1.00 O ATOM 302 ND2 ASN A 20 11.503 7.139 -0.844 1.00 1.00 N ATOM 0 H ASN A 20 9.090 4.830 -1.360 1.00 1.00 H new ATOM 0 HA ASN A 20 7.747 6.787 0.296 1.00 1.00 H new ATOM 0 HB2 ASN A 20 9.382 6.967 -2.274 1.00 1.00 H new ATOM 0 HB3 ASN A 20 8.781 8.359 -1.396 1.00 1.00 H new ATOM 0 HD21 ASN A 20 12.311 7.088 -0.223 1.00 1.00 H new ATOM 0 HD22 ASN A 20 11.634 7.103 -1.855 1.00 1.00 H new ATOM 309 N GLN A 21 6.721 6.138 -2.785 1.00 1.00 N ATOM 310 CA GLN A 21 5.580 6.250 -3.684 1.00 1.00 C ATOM 311 C GLN A 21 4.343 5.618 -3.054 1.00 1.00 C ATOM 312 O GLN A 21 3.232 6.129 -3.186 1.00 1.00 O ATOM 313 CB GLN A 21 5.890 5.543 -5.006 1.00 1.00 C ATOM 314 CG GLN A 21 6.960 6.328 -5.769 1.00 1.00 C ATOM 315 CD GLN A 21 6.368 7.626 -6.303 1.00 1.00 C ATOM 316 OE1 GLN A 21 5.170 7.699 -6.576 1.00 1.00 O ATOM 317 NE2 GLN A 21 7.142 8.664 -6.471 1.00 1.00 N ATOM 0 H GLN A 21 7.510 5.614 -3.164 1.00 1.00 H new ATOM 0 HA GLN A 21 5.386 7.307 -3.869 1.00 1.00 H new ATOM 0 HB2 GLN A 21 6.237 4.528 -4.814 1.00 1.00 H new ATOM 0 HB3 GLN A 21 4.985 5.463 -5.608 1.00 1.00 H new ATOM 0 HG2 GLN A 21 7.802 6.545 -5.112 1.00 1.00 H new ATOM 0 HG3 GLN A 21 7.346 5.728 -6.593 1.00 1.00 H new ATOM 0 HE21 GLN A 21 8.135 8.602 -6.244 1.00 1.00 H new ATOM 0 HE22 GLN A 21 6.754 9.537 -6.829 1.00 1.00 H new ATOM 326 N CYS A 22 4.550 4.493 -2.376 1.00 1.00 N ATOM 327 CA CYS A 22 3.451 3.763 -1.750 1.00 1.00 C ATOM 328 C CYS A 22 2.606 4.668 -0.858 1.00 1.00 C ATOM 329 O CYS A 22 1.405 4.827 -1.082 1.00 1.00 O ATOM 330 CB CYS A 22 4.009 2.615 -0.908 1.00 1.00 C ATOM 331 SG CYS A 22 4.827 1.419 -1.993 1.00 1.00 S ATOM 0 H CYS A 22 5.468 4.067 -2.246 1.00 1.00 H new ATOM 0 HA CYS A 22 2.815 3.377 -2.547 1.00 1.00 H new ATOM 0 HB2 CYS A 22 4.716 2.999 -0.172 1.00 1.00 H new ATOM 0 HB3 CYS A 22 3.205 2.130 -0.355 1.00 1.00 H new ATOM 0 HG CYS A 22 4.131 0.322 -2.032 1.00 1.00 H new ATOM 336 N ASN A 23 3.232 5.242 0.163 1.00 1.00 N ATOM 337 CA ASN A 23 2.510 6.081 1.116 1.00 1.00 C ATOM 338 C ASN A 23 2.027 7.379 0.471 1.00 1.00 C ATOM 339 O ASN A 23 0.891 7.799 0.686 1.00 1.00 O ATOM 340 CB ASN A 23 3.408 6.403 2.311 1.00 1.00 C ATOM 341 CG ASN A 23 4.404 7.497 1.944 1.00 1.00 C ATOM 342 OD1 ASN A 23 5.003 7.459 0.869 1.00 1.00 O ATOM 343 ND2 ASN A 23 4.621 8.476 2.780 1.00 1.00 N ATOM 0 H ASN A 23 4.229 5.144 0.353 1.00 1.00 H new ATOM 0 HA ASN A 23 1.634 5.525 1.451 1.00 1.00 H new ATOM 0 HB2 ASN A 23 2.799 6.725 3.156 1.00 1.00 H new ATOM 0 HB3 ASN A 23 3.942 5.506 2.626 1.00 1.00 H new ATOM 0 HD21 ASN A 23 5.288 9.211 2.543 1.00 1.00 H new ATOM 0 HD22 ASN A 23 4.124 8.506 3.670 1.00 1.00 H new ATOM 350 N TYR A 24 2.891 8.012 -0.314 1.00 1.00 N ATOM 351 CA TYR A 24 2.528 9.261 -0.975 1.00 1.00 C ATOM 352 C TYR A 24 1.371 9.045 -1.948 1.00 1.00 C ATOM 353 O TYR A 24 0.349 9.727 -1.875 1.00 1.00 O ATOM 354 CB TYR A 24 3.729 9.818 -1.736 1.00 1.00 C ATOM 355 CG TYR A 24 4.457 10.818 -0.867 1.00 1.00 C ATOM 356 CD1 TYR A 24 4.094 12.169 -0.901 1.00 1.00 C ATOM 357 CD2 TYR A 24 5.493 10.391 -0.027 1.00 1.00 C ATOM 358 CE1 TYR A 24 4.768 13.094 -0.095 1.00 1.00 C ATOM 359 CE2 TYR A 24 6.166 11.318 0.779 1.00 1.00 C ATOM 360 CZ TYR A 24 5.804 12.669 0.745 1.00 1.00 C ATOM 361 OH TYR A 24 6.467 13.582 1.539 1.00 1.00 O ATOM 0 H TYR A 24 3.838 7.686 -0.507 1.00 1.00 H new ATOM 0 HA TYR A 24 2.216 9.971 -0.209 1.00 1.00 H new ATOM 0 HB2 TYR A 24 4.402 9.008 -2.018 1.00 1.00 H new ATOM 0 HB3 TYR A 24 3.399 10.295 -2.659 1.00 1.00 H new ATOM 0 HD1 TYR A 24 3.295 12.498 -1.548 1.00 1.00 H new ATOM 0 HD2 TYR A 24 5.773 9.348 -0.001 1.00 1.00 H new ATOM 0 HE1 TYR A 24 4.488 14.137 -0.121 1.00 1.00 H new ATOM 0 HE2 TYR A 24 6.965 10.990 1.427 1.00 1.00 H new ATOM 0 HH TYR A 24 7.157 13.121 2.061 1.00 1.00 H new ATOM 371 N ASP A 25 1.543 8.094 -2.860 1.00 1.00 N ATOM 372 CA ASP A 25 0.512 7.799 -3.850 1.00 1.00 C ATOM 373 C ASP A 25 -0.768 7.307 -3.178 1.00 1.00 C ATOM 374 O ASP A 25 -1.868 7.723 -3.543 1.00 1.00 O ATOM 375 CB ASP A 25 1.018 6.736 -4.823 1.00 1.00 C ATOM 376 CG ASP A 25 2.268 7.236 -5.539 1.00 1.00 C ATOM 377 OD1 ASP A 25 2.554 8.418 -5.435 1.00 1.00 O ATOM 378 OD2 ASP A 25 2.921 6.431 -6.180 1.00 1.00 O ATOM 0 H ASP A 25 2.381 7.517 -2.935 1.00 1.00 H new ATOM 0 HA ASP A 25 0.287 8.718 -4.392 1.00 1.00 H new ATOM 0 HB2 ASP A 25 1.241 5.815 -4.284 1.00 1.00 H new ATOM 0 HB3 ASP A 25 0.242 6.499 -5.551 1.00 1.00 H new ATOM 383 N CYS A 26 -0.622 6.420 -2.201 1.00 1.00 N ATOM 384 CA CYS A 26 -1.780 5.888 -1.492 1.00 1.00 C ATOM 385 C CYS A 26 -2.546 7.017 -0.808 1.00 1.00 C ATOM 386 O CYS A 26 -3.774 7.074 -0.873 1.00 1.00 O ATOM 387 CB CYS A 26 -1.329 4.859 -0.454 1.00 1.00 C ATOM 388 SG CYS A 26 -0.797 3.348 -1.295 1.00 1.00 S ATOM 0 H CYS A 26 0.277 6.057 -1.884 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.439 5.403 -2.212 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -0.511 5.263 0.143 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.146 4.637 0.233 1.00 1.00 H new ATOM 0 HG CYS A 26 0.484 3.400 -1.512 1.00 1.00 H new ATOM 393 N LYS A 27 -1.814 7.917 -0.160 1.00 1.00 N ATOM 394 CA LYS A 27 -2.438 9.045 0.517 1.00 1.00 C ATOM 395 C LYS A 27 -3.304 9.827 -0.466 1.00 1.00 C ATOM 396 O LYS A 27 -4.431 10.210 -0.153 1.00 1.00 O ATOM 397 CB LYS A 27 -1.360 9.963 1.099 1.00 1.00 C ATOM 398 CG LYS A 27 -0.823 9.362 2.401 1.00 1.00 C ATOM 399 CD LYS A 27 0.548 9.962 2.715 1.00 1.00 C ATOM 400 CE LYS A 27 0.401 11.462 2.977 1.00 1.00 C ATOM 401 NZ LYS A 27 1.650 11.981 3.603 1.00 1.00 N ATOM 0 H LYS A 27 -0.797 7.887 -0.090 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.065 8.670 1.326 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -0.548 10.088 0.382 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -1.774 10.954 1.287 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.515 9.563 3.219 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.745 8.279 2.308 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.981 9.471 3.586 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.230 9.793 1.882 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.204 11.988 2.043 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.451 11.646 3.632 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 1.551 13.001 3.782 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 1.819 11.487 4.502 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 2.453 11.818 2.962 1.00 1.00 H new ATOM 415 N LEU A 28 -2.758 10.060 -1.655 1.00 1.00 N ATOM 416 CA LEU A 28 -3.470 10.805 -2.689 1.00 1.00 C ATOM 417 C LEU A 28 -4.640 10.000 -3.243 1.00 1.00 C ATOM 418 O LEU A 28 -5.727 10.534 -3.455 1.00 1.00 O ATOM 419 CB LEU A 28 -2.515 11.133 -3.840 1.00 1.00 C ATOM 420 CG LEU A 28 -1.383 12.029 -3.330 1.00 1.00 C ATOM 421 CD1 LEU A 28 -0.341 12.211 -4.434 1.00 1.00 C ATOM 422 CD2 LEU A 28 -1.952 13.397 -2.939 1.00 1.00 C ATOM 0 H LEU A 28 -1.827 9.745 -1.927 1.00 1.00 H new ATOM 0 HA LEU A 28 -3.852 11.720 -2.237 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -2.104 10.214 -4.258 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -3.056 11.635 -4.643 1.00 1.00 H new ATOM 0 HG LEU A 28 -0.917 11.565 -2.461 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.465 12.849 -4.072 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.064 11.239 -4.716 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.808 12.675 -5.303 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -1.147 14.036 -2.576 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -2.418 13.860 -3.809 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -2.697 13.270 -2.153 1.00 1.00 H new ATOM 434 N ASP A 29 -4.399 8.720 -3.510 1.00 1.00 N ATOM 435 CA ASP A 29 -5.426 7.865 -4.097 1.00 1.00 C ATOM 436 C ASP A 29 -6.160 7.011 -3.062 1.00 1.00 C ATOM 437 O ASP A 29 -7.386 7.055 -2.972 1.00 1.00 O ATOM 438 CB ASP A 29 -4.783 6.936 -5.127 1.00 1.00 C ATOM 439 CG ASP A 29 -4.268 7.743 -6.312 1.00 1.00 C ATOM 440 OD1 ASP A 29 -4.617 8.908 -6.407 1.00 1.00 O ATOM 441 OD2 ASP A 29 -3.533 7.184 -7.110 1.00 1.00 O ATOM 0 H ASP A 29 -3.509 8.255 -3.331 1.00 1.00 H new ATOM 0 HA ASP A 29 -6.160 8.526 -4.558 1.00 1.00 H new ATOM 0 HB2 ASP A 29 -3.962 6.385 -4.668 1.00 1.00 H new ATOM 0 HB3 ASP A 29 -5.511 6.199 -5.468 1.00 1.00 H new ATOM 446 N LYS A 30 -5.417 6.198 -2.321 1.00 1.00 N ATOM 447 CA LYS A 30 -6.037 5.293 -1.354 1.00 1.00 C ATOM 448 C LYS A 30 -6.311 5.959 -0.007 1.00 1.00 C ATOM 449 O LYS A 30 -6.873 5.335 0.893 1.00 1.00 O ATOM 450 CB LYS A 30 -5.131 4.079 -1.157 1.00 1.00 C ATOM 451 CG LYS A 30 -5.047 3.303 -2.474 1.00 1.00 C ATOM 452 CD LYS A 30 -4.191 2.050 -2.277 1.00 1.00 C ATOM 453 CE LYS A 30 -3.919 1.401 -3.635 1.00 1.00 C ATOM 454 NZ LYS A 30 -2.872 2.177 -4.357 1.00 1.00 N ATOM 0 H LYS A 30 -4.399 6.144 -2.367 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.004 4.993 -1.758 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -4.137 4.398 -0.843 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -5.525 3.439 -0.367 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -6.046 3.024 -2.808 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -4.615 3.932 -3.252 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -3.251 2.311 -1.792 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -4.703 1.346 -1.621 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -3.593 0.370 -3.498 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -4.835 1.370 -4.225 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -3.191 2.372 -5.327 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -2.702 3.075 -3.862 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -1.990 1.626 -4.387 1.00 1.00 H new ATOM 468 N HIS A 31 -5.938 7.223 0.126 1.00 1.00 N ATOM 469 CA HIS A 31 -6.190 7.952 1.366 1.00 1.00 C ATOM 470 C HIS A 31 -5.551 7.246 2.563 1.00 1.00 C ATOM 471 O HIS A 31 -5.897 7.523 3.712 1.00 1.00 O ATOM 472 CB HIS A 31 -7.698 8.065 1.592 1.00 1.00 C ATOM 473 CG HIS A 31 -8.362 8.529 0.322 1.00 1.00 C ATOM 474 ND1 HIS A 31 -8.382 9.861 -0.058 1.00 1.00 N ATOM 475 CD2 HIS A 31 -9.037 7.849 -0.663 1.00 1.00 C ATOM 476 CE1 HIS A 31 -9.048 9.941 -1.225 1.00 1.00 C ATOM 477 NE2 HIS A 31 -9.468 8.743 -1.639 1.00 1.00 N ATOM 0 H HIS A 31 -5.465 7.763 -0.599 1.00 1.00 H new ATOM 0 HA HIS A 31 -5.747 8.944 1.275 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -8.104 7.100 1.896 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -7.904 8.767 2.400 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -9.207 6.783 -0.678 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -9.222 10.862 -1.761 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -9.992 8.529 -2.488 1.00 1.00 H new ATOM 485 N ALA A 32 -4.613 6.344 2.291 1.00 1.00 N ATOM 486 CA ALA A 32 -3.928 5.632 3.364 1.00 1.00 C ATOM 487 C ALA A 32 -3.033 6.594 4.135 1.00 1.00 C ATOM 488 O ALA A 32 -2.592 7.607 3.592 1.00 1.00 O ATOM 489 CB ALA A 32 -3.085 4.492 2.788 1.00 1.00 C ATOM 0 H ALA A 32 -4.313 6.091 1.350 1.00 1.00 H new ATOM 0 HA ALA A 32 -4.674 5.214 4.040 1.00 1.00 H new ATOM 0 HB1 ALA A 32 -2.579 3.968 3.599 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -3.731 3.796 2.254 1.00 1.00 H new ATOM 0 HB3 ALA A 32 -2.344 4.899 2.100 1.00 1.00 H new ATOM 495 N ARG A 33 -2.769 6.282 5.400 1.00 1.00 N ATOM 496 CA ARG A 33 -1.931 7.149 6.223 1.00 1.00 C ATOM 497 C ARG A 33 -0.453 6.976 5.887 1.00 1.00 C ATOM 498 O ARG A 33 0.278 7.956 5.743 1.00 1.00 O ATOM 499 CB ARG A 33 -2.143 6.836 7.704 1.00 1.00 C ATOM 500 CG ARG A 33 -3.595 7.136 8.083 1.00 1.00 C ATOM 501 CD ARG A 33 -3.716 7.236 9.604 1.00 1.00 C ATOM 502 NE ARG A 33 -5.107 7.091 10.012 1.00 1.00 N ATOM 503 CZ ARG A 33 -6.001 8.042 9.757 1.00 1.00 C ATOM 504 NH1 ARG A 33 -5.636 9.128 9.131 1.00 1.00 N ATOM 505 NH2 ARG A 33 -7.242 7.890 10.131 1.00 1.00 N ATOM 0 H ARG A 33 -3.117 5.448 5.873 1.00 1.00 H new ATOM 0 HA ARG A 33 -2.220 8.179 6.014 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -1.912 5.789 7.903 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -1.465 7.433 8.314 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -3.917 8.069 7.620 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.250 6.350 7.707 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.109 6.463 10.075 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -3.329 8.196 9.944 1.00 1.00 H new ATOM 0 HE ARG A 33 -5.400 6.246 10.502 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -4.666 9.246 8.838 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -6.321 9.858 8.935 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -7.527 7.041 10.619 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -7.927 8.620 9.935 1.00 1.00 H new ATOM 519 N SER A 34 -0.014 5.726 5.786 1.00 1.00 N ATOM 520 CA SER A 34 1.390 5.445 5.507 1.00 1.00 C ATOM 521 C SER A 34 1.553 4.473 4.340 1.00 1.00 C ATOM 522 O SER A 34 2.672 4.159 3.936 1.00 1.00 O ATOM 523 CB SER A 34 2.042 4.853 6.752 1.00 1.00 C ATOM 524 OG SER A 34 2.434 5.903 7.624 1.00 1.00 O ATOM 0 H SER A 34 -0.602 4.899 5.892 1.00 1.00 H new ATOM 0 HA SER A 34 1.873 6.383 5.232 1.00 1.00 H new ATOM 0 HB2 SER A 34 1.345 4.186 7.259 1.00 1.00 H new ATOM 0 HB3 SER A 34 2.909 4.255 6.472 1.00 1.00 H new ATOM 0 HG SER A 34 2.852 5.524 8.425 1.00 1.00 H new ATOM 530 N GLY A 35 0.437 3.999 3.798 1.00 1.00 N ATOM 531 CA GLY A 35 0.486 3.071 2.675 1.00 1.00 C ATOM 532 C GLY A 35 1.664 2.110 2.810 1.00 1.00 C ATOM 533 O GLY A 35 2.814 2.487 2.578 1.00 1.00 O ATOM 0 H GLY A 35 -0.503 4.239 4.114 1.00 1.00 H new ATOM 0 HA2 GLY A 35 -0.445 2.506 2.625 1.00 1.00 H new ATOM 0 HA3 GLY A 35 0.572 3.628 1.742 1.00 1.00 H new ATOM 537 N GLU A 36 1.371 0.867 3.179 1.00 1.00 N ATOM 538 CA GLU A 36 2.412 -0.144 3.325 1.00 1.00 C ATOM 539 C GLU A 36 2.304 -1.172 2.203 1.00 1.00 C ATOM 540 O GLU A 36 1.256 -1.789 2.014 1.00 1.00 O ATOM 541 CB GLU A 36 2.290 -0.840 4.683 1.00 1.00 C ATOM 542 CG GLU A 36 2.834 0.080 5.779 1.00 1.00 C ATOM 543 CD GLU A 36 1.842 1.203 6.058 1.00 1.00 C ATOM 544 OE1 GLU A 36 0.758 1.162 5.501 1.00 1.00 O ATOM 545 OE2 GLU A 36 2.181 2.090 6.826 1.00 1.00 O ATOM 0 H GLU A 36 0.427 0.537 3.381 1.00 1.00 H new ATOM 0 HA GLU A 36 3.384 0.346 3.267 1.00 1.00 H new ATOM 0 HB2 GLU A 36 1.248 -1.087 4.885 1.00 1.00 H new ATOM 0 HB3 GLU A 36 2.844 -1.779 4.673 1.00 1.00 H new ATOM 0 HG2 GLU A 36 3.013 -0.492 6.689 1.00 1.00 H new ATOM 0 HG3 GLU A 36 3.792 0.498 5.471 1.00 1.00 H new ATOM 552 N CYS A 37 3.390 -1.342 1.456 1.00 1.00 N ATOM 553 CA CYS A 37 3.404 -2.296 0.351 1.00 1.00 C ATOM 554 C CYS A 37 4.229 -3.534 0.695 1.00 1.00 C ATOM 555 O CYS A 37 5.381 -3.431 1.119 1.00 1.00 O ATOM 556 CB CYS A 37 3.990 -1.630 -0.891 1.00 1.00 C ATOM 557 SG CYS A 37 2.691 -0.715 -1.758 1.00 1.00 S ATOM 0 H CYS A 37 4.265 -0.837 1.593 1.00 1.00 H new ATOM 0 HA CYS A 37 2.377 -2.609 0.162 1.00 1.00 H new ATOM 0 HB2 CYS A 37 4.797 -0.955 -0.607 1.00 1.00 H new ATOM 0 HB3 CYS A 37 4.421 -2.383 -1.551 1.00 1.00 H new ATOM 0 HG CYS A 37 2.898 0.562 -1.627 1.00 1.00 H new ATOM 562 N PHE A 38 3.630 -4.706 0.499 1.00 1.00 N ATOM 563 CA PHE A 38 4.312 -5.962 0.784 1.00 1.00 C ATOM 564 C PHE A 38 4.423 -6.803 -0.484 1.00 1.00 C ATOM 565 O PHE A 38 3.697 -6.580 -1.452 1.00 1.00 O ATOM 566 CB PHE A 38 3.549 -6.750 1.851 1.00 1.00 C ATOM 567 CG PHE A 38 3.401 -5.906 3.093 1.00 1.00 C ATOM 568 CD1 PHE A 38 2.313 -5.035 3.221 1.00 1.00 C ATOM 569 CD2 PHE A 38 4.354 -5.992 4.116 1.00 1.00 C ATOM 570 CE1 PHE A 38 2.176 -4.252 4.372 1.00 1.00 C ATOM 571 CE2 PHE A 38 4.216 -5.207 5.267 1.00 1.00 C ATOM 572 CZ PHE A 38 3.127 -4.338 5.395 1.00 1.00 C ATOM 0 H PHE A 38 2.679 -4.810 0.146 1.00 1.00 H new ATOM 0 HA PHE A 38 5.312 -5.733 1.153 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.567 -7.036 1.474 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.081 -7.672 2.087 1.00 1.00 H new ATOM 0 HD1 PHE A 38 1.579 -4.967 2.431 1.00 1.00 H new ATOM 0 HD2 PHE A 38 5.194 -6.663 4.017 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.336 -3.581 4.471 1.00 1.00 H new ATOM 0 HE2 PHE A 38 4.950 -5.272 6.056 1.00 1.00 H new ATOM 0 HZ PHE A 38 3.020 -3.733 6.284 1.00 1.00 H new ATOM 582 N TYR A 39 5.335 -7.769 -0.471 1.00 1.00 N ATOM 583 CA TYR A 39 5.527 -8.639 -1.626 1.00 1.00 C ATOM 584 C TYR A 39 4.757 -9.942 -1.444 1.00 1.00 C ATOM 585 O TYR A 39 4.890 -10.614 -0.422 1.00 1.00 O ATOM 586 CB TYR A 39 7.015 -8.944 -1.809 1.00 1.00 C ATOM 587 CG TYR A 39 7.755 -7.669 -2.134 1.00 1.00 C ATOM 588 CD1 TYR A 39 7.935 -6.694 -1.147 1.00 1.00 C ATOM 589 CD2 TYR A 39 8.261 -7.462 -3.424 1.00 1.00 C ATOM 590 CE1 TYR A 39 8.622 -5.511 -1.449 1.00 1.00 C ATOM 591 CE2 TYR A 39 8.948 -6.280 -3.725 1.00 1.00 C ATOM 592 CZ TYR A 39 9.127 -5.304 -2.737 1.00 1.00 C ATOM 593 OH TYR A 39 9.803 -4.138 -3.035 1.00 1.00 O ATOM 0 H TYR A 39 5.948 -7.969 0.319 1.00 1.00 H new ATOM 0 HA TYR A 39 5.151 -8.127 -2.512 1.00 1.00 H new ATOM 0 HB2 TYR A 39 7.420 -9.390 -0.901 1.00 1.00 H new ATOM 0 HB3 TYR A 39 7.152 -9.671 -2.610 1.00 1.00 H new ATOM 0 HD1 TYR A 39 7.545 -6.853 -0.153 1.00 1.00 H new ATOM 0 HD2 TYR A 39 8.121 -8.214 -4.186 1.00 1.00 H new ATOM 0 HE1 TYR A 39 8.762 -4.758 -0.687 1.00 1.00 H new ATOM 0 HE2 TYR A 39 9.340 -6.121 -4.719 1.00 1.00 H new ATOM 0 HH TYR A 39 10.088 -4.156 -3.973 1.00 1.00 H new ATOM 603 N ASP A 40 3.951 -10.291 -2.442 1.00 1.00 N ATOM 604 CA ASP A 40 3.165 -11.519 -2.380 1.00 1.00 C ATOM 605 C ASP A 40 3.799 -12.604 -3.242 1.00 1.00 C ATOM 606 O ASP A 40 4.924 -12.453 -3.721 1.00 1.00 O ATOM 607 CB ASP A 40 1.740 -11.249 -2.865 1.00 1.00 C ATOM 608 CG ASP A 40 1.748 -10.935 -4.358 1.00 1.00 C ATOM 609 OD1 ASP A 40 2.828 -10.841 -4.917 1.00 1.00 O ATOM 610 OD2 ASP A 40 0.673 -10.794 -4.918 1.00 1.00 O ATOM 0 H ASP A 40 3.825 -9.747 -3.296 1.00 1.00 H new ATOM 0 HA ASP A 40 3.139 -11.861 -1.345 1.00 1.00 H new ATOM 0 HB2 ASP A 40 1.110 -12.117 -2.671 1.00 1.00 H new ATOM 0 HB3 ASP A 40 1.311 -10.414 -2.312 1.00 1.00 H new ATOM 615 N GLU A 41 3.073 -13.700 -3.436 1.00 1.00 N ATOM 616 CA GLU A 41 3.575 -14.807 -4.243 1.00 1.00 C ATOM 617 C GLU A 41 3.658 -14.401 -5.711 1.00 1.00 C ATOM 618 O GLU A 41 4.515 -14.884 -6.450 1.00 1.00 O ATOM 619 CB GLU A 41 2.655 -16.020 -4.097 1.00 1.00 C ATOM 620 CG GLU A 41 2.686 -16.515 -2.650 1.00 1.00 C ATOM 621 CD GLU A 41 1.883 -15.571 -1.760 1.00 1.00 C ATOM 622 OE1 GLU A 41 1.071 -14.833 -2.292 1.00 1.00 O ATOM 623 OE2 GLU A 41 2.093 -15.601 -0.558 1.00 1.00 O ATOM 0 H GLU A 41 2.141 -13.846 -3.048 1.00 1.00 H new ATOM 0 HA GLU A 41 4.574 -15.067 -3.891 1.00 1.00 H new ATOM 0 HB2 GLU A 41 1.637 -15.753 -4.379 1.00 1.00 H new ATOM 0 HB3 GLU A 41 2.974 -16.815 -4.771 1.00 1.00 H new ATOM 0 HG2 GLU A 41 2.273 -17.522 -2.592 1.00 1.00 H new ATOM 0 HG3 GLU A 41 3.716 -16.572 -2.298 1.00 1.00 H new ATOM 630 N LYS A 42 2.760 -13.514 -6.125 1.00 1.00 N ATOM 631 CA LYS A 42 2.740 -13.047 -7.508 1.00 1.00 C ATOM 632 C LYS A 42 3.896 -12.086 -7.767 1.00 1.00 C ATOM 633 O LYS A 42 4.012 -11.519 -8.853 1.00 1.00 O ATOM 634 CB LYS A 42 1.416 -12.339 -7.802 1.00 1.00 C ATOM 635 CG LYS A 42 0.250 -13.271 -7.470 1.00 1.00 C ATOM 636 CD LYS A 42 -1.067 -12.598 -7.859 1.00 1.00 C ATOM 637 CE LYS A 42 -2.241 -13.453 -7.376 1.00 1.00 C ATOM 638 NZ LYS A 42 -2.016 -14.872 -7.772 1.00 1.00 N ATOM 0 H LYS A 42 2.041 -13.106 -5.528 1.00 1.00 H new ATOM 0 HA LYS A 42 2.845 -13.912 -8.163 1.00 1.00 H new ATOM 0 HB2 LYS A 42 1.343 -11.425 -7.213 1.00 1.00 H new ATOM 0 HB3 LYS A 42 1.374 -12.047 -8.851 1.00 1.00 H new ATOM 0 HG2 LYS A 42 0.361 -14.214 -8.005 1.00 1.00 H new ATOM 0 HG3 LYS A 42 0.250 -13.506 -6.406 1.00 1.00 H new ATOM 0 HD2 LYS A 42 -1.123 -11.603 -7.418 1.00 1.00 H new ATOM 0 HD3 LYS A 42 -1.117 -12.471 -8.940 1.00 1.00 H new ATOM 0 HE2 LYS A 42 -2.339 -13.377 -6.293 1.00 1.00 H new ATOM 0 HE3 LYS A 42 -3.173 -13.087 -7.807 1.00 1.00 H new ATOM 0 HZ1 LYS A 42 -2.928 -15.371 -7.809 1.00 1.00 H new ATOM 0 HZ2 LYS A 42 -1.566 -14.904 -8.709 1.00 1.00 H new ATOM 0 HZ3 LYS A 42 -1.397 -15.333 -7.075 1.00 1.00 H new ATOM 652 N ARG A 43 4.745 -11.906 -6.762 1.00 1.00 N ATOM 653 CA ARG A 43 5.883 -11.003 -6.887 1.00 1.00 C ATOM 654 C ARG A 43 5.404 -9.579 -7.147 1.00 1.00 C ATOM 655 O ARG A 43 6.165 -8.730 -7.613 1.00 1.00 O ATOM 656 CB ARG A 43 6.793 -11.458 -8.031 1.00 1.00 C ATOM 657 CG ARG A 43 6.983 -12.975 -7.958 1.00 1.00 C ATOM 658 CD ARG A 43 7.496 -13.360 -6.570 1.00 1.00 C ATOM 659 NE ARG A 43 8.414 -12.341 -6.068 1.00 1.00 N ATOM 660 CZ ARG A 43 9.707 -12.371 -6.372 1.00 1.00 C ATOM 661 NH1 ARG A 43 10.176 -13.322 -7.135 1.00 1.00 N ATOM 662 NH2 ARG A 43 10.507 -11.450 -5.911 1.00 1.00 N ATOM 0 H ARG A 43 4.668 -12.370 -5.857 1.00 1.00 H new ATOM 0 HA ARG A 43 6.445 -11.023 -5.953 1.00 1.00 H new ATOM 0 HB2 ARG A 43 6.356 -11.181 -8.990 1.00 1.00 H new ATOM 0 HB3 ARG A 43 7.758 -10.956 -7.964 1.00 1.00 H new ATOM 0 HG2 ARG A 43 6.039 -13.480 -8.161 1.00 1.00 H new ATOM 0 HG3 ARG A 43 7.690 -13.301 -8.721 1.00 1.00 H new ATOM 0 HD2 ARG A 43 6.657 -13.473 -5.883 1.00 1.00 H new ATOM 0 HD3 ARG A 43 8.002 -14.324 -6.617 1.00 1.00 H new ATOM 0 HE ARG A 43 8.056 -11.593 -5.474 1.00 1.00 H new ATOM 0 HH11 ARG A 43 9.550 -14.041 -7.497 1.00 1.00 H new ATOM 0 HH12 ARG A 43 11.169 -13.346 -7.369 1.00 1.00 H new ATOM 0 HH21 ARG A 43 10.140 -10.706 -5.317 1.00 1.00 H new ATOM 0 HH22 ARG A 43 11.500 -11.473 -6.144 1.00 1.00 H new ATOM 676 N ASN A 44 4.136 -9.324 -6.837 1.00 1.00 N ATOM 677 CA ASN A 44 3.562 -7.999 -7.032 1.00 1.00 C ATOM 678 C ASN A 44 3.514 -7.245 -5.707 1.00 1.00 C ATOM 679 O ASN A 44 3.493 -7.854 -4.638 1.00 1.00 O ATOM 680 CB ASN A 44 2.148 -8.118 -7.608 1.00 1.00 C ATOM 681 CG ASN A 44 1.118 -8.007 -6.489 1.00 1.00 C ATOM 682 OD1 ASN A 44 1.301 -8.580 -5.415 1.00 1.00 O ATOM 683 ND2 ASN A 44 0.039 -7.297 -6.676 1.00 1.00 N ATOM 0 H ASN A 44 3.491 -10.014 -6.452 1.00 1.00 H new ATOM 0 HA ASN A 44 4.189 -7.448 -7.733 1.00 1.00 H new ATOM 0 HB2 ASN A 44 1.980 -7.334 -8.347 1.00 1.00 H new ATOM 0 HB3 ASN A 44 2.036 -9.072 -8.124 1.00 1.00 H new ATOM 0 HD21 ASN A 44 -0.654 -7.216 -5.932 1.00 1.00 H new ATOM 0 HD22 ASN A 44 -0.111 -6.823 -7.566 1.00 1.00 H new ATOM 690 N LEU A 45 3.500 -5.919 -5.785 1.00 1.00 N ATOM 691 CA LEU A 45 3.473 -5.094 -4.583 1.00 1.00 C ATOM 692 C LEU A 45 2.038 -4.882 -4.107 1.00 1.00 C ATOM 693 O LEU A 45 1.290 -4.095 -4.688 1.00 1.00 O ATOM 694 CB LEU A 45 4.127 -3.740 -4.865 1.00 1.00 C ATOM 695 CG LEU A 45 5.496 -3.960 -5.513 1.00 1.00 C ATOM 696 CD1 LEU A 45 6.075 -2.615 -5.954 1.00 1.00 C ATOM 697 CD2 LEU A 45 6.439 -4.612 -4.499 1.00 1.00 C ATOM 0 H LEU A 45 3.507 -5.396 -6.660 1.00 1.00 H new ATOM 0 HA LEU A 45 4.028 -5.609 -3.799 1.00 1.00 H new ATOM 0 HB2 LEU A 45 3.492 -3.147 -5.524 1.00 1.00 H new ATOM 0 HB3 LEU A 45 4.238 -3.177 -3.938 1.00 1.00 H new ATOM 0 HG LEU A 45 5.387 -4.610 -6.381 1.00 1.00 H new ATOM 0 HD11 LEU A 45 7.050 -2.772 -6.415 1.00 1.00 H new ATOM 0 HD12 LEU A 45 5.403 -2.149 -6.675 1.00 1.00 H new ATOM 0 HD13 LEU A 45 6.185 -1.964 -5.087 1.00 1.00 H new ATOM 0 HD21 LEU A 45 7.415 -4.770 -4.959 1.00 1.00 H new ATOM 0 HD22 LEU A 45 6.547 -3.961 -3.632 1.00 1.00 H new ATOM 0 HD23 LEU A 45 6.027 -5.571 -4.184 1.00 1.00 H new ATOM 709 N GLN A 46 1.662 -5.588 -3.045 1.00 1.00 N ATOM 710 CA GLN A 46 0.314 -5.473 -2.500 1.00 1.00 C ATOM 711 C GLN A 46 0.192 -4.224 -1.631 1.00 1.00 C ATOM 712 O GLN A 46 0.793 -4.139 -0.560 1.00 1.00 O ATOM 713 CB GLN A 46 -0.020 -6.714 -1.668 1.00 1.00 C ATOM 714 CG GLN A 46 -0.199 -7.916 -2.598 1.00 1.00 C ATOM 715 CD GLN A 46 -1.447 -7.733 -3.453 1.00 1.00 C ATOM 716 OE1 GLN A 46 -1.477 -8.225 -4.662 1.00 1.00 O flip ATOM 717 NE2 GLN A 46 -2.422 -7.127 -3.009 1.00 1.00 N flip ATOM 0 H GLN A 46 2.267 -6.241 -2.548 1.00 1.00 H new ATOM 0 HA GLN A 46 -0.389 -5.393 -3.329 1.00 1.00 H new ATOM 0 HB2 GLN A 46 0.777 -6.910 -0.951 1.00 1.00 H new ATOM 0 HB3 GLN A 46 -0.931 -6.546 -1.093 1.00 1.00 H new ATOM 0 HG2 GLN A 46 0.677 -8.025 -3.237 1.00 1.00 H new ATOM 0 HG3 GLN A 46 -0.281 -8.831 -2.011 1.00 1.00 H new ATOM 0 HE21 GLN A 46 -2.397 -6.743 -2.064 1.00 1.00 H new ATOM 0 HE22 GLN A 46 -3.255 -7.009 -3.586 1.00 1.00 H new ATOM 726 N CYS A 47 -0.590 -3.257 -2.101 1.00 1.00 N ATOM 727 CA CYS A 47 -0.786 -2.016 -1.361 1.00 1.00 C ATOM 728 C CYS A 47 -1.843 -2.196 -0.273 1.00 1.00 C ATOM 729 O CYS A 47 -3.036 -2.285 -0.561 1.00 1.00 O ATOM 730 CB CYS A 47 -1.222 -0.903 -2.317 1.00 1.00 C ATOM 731 SG CYS A 47 0.153 -0.479 -3.414 1.00 1.00 S ATOM 0 H CYS A 47 -1.095 -3.308 -2.986 1.00 1.00 H new ATOM 0 HA CYS A 47 0.159 -1.745 -0.890 1.00 1.00 H new ATOM 0 HB2 CYS A 47 -2.082 -1.228 -2.903 1.00 1.00 H new ATOM 0 HB3 CYS A 47 -1.535 -0.025 -1.752 1.00 1.00 H new ATOM 0 HG CYS A 47 1.273 -0.561 -2.758 1.00 1.00 H new ATOM 736 N ILE A 48 -1.395 -2.245 0.978 1.00 1.00 N ATOM 737 CA ILE A 48 -2.311 -2.413 2.100 1.00 1.00 C ATOM 738 C ILE A 48 -2.485 -1.098 2.853 1.00 1.00 C ATOM 739 O ILE A 48 -1.616 -0.696 3.626 1.00 1.00 O ATOM 740 CB ILE A 48 -1.778 -3.481 3.057 1.00 1.00 C ATOM 741 CG1 ILE A 48 -1.509 -4.773 2.282 1.00 1.00 C ATOM 742 CG2 ILE A 48 -2.817 -3.751 4.148 1.00 1.00 C ATOM 743 CD1 ILE A 48 -0.922 -5.823 3.228 1.00 1.00 C ATOM 0 H ILE A 48 -0.412 -2.171 1.239 1.00 1.00 H new ATOM 0 HA ILE A 48 -3.279 -2.726 1.708 1.00 1.00 H new ATOM 0 HB ILE A 48 -0.852 -3.130 3.513 1.00 1.00 H new ATOM 0 HG12 ILE A 48 -2.434 -5.143 1.839 1.00 1.00 H new ATOM 0 HG13 ILE A 48 -0.818 -4.580 1.462 1.00 1.00 H new ATOM 0 HG21 ILE A 48 -2.439 -4.512 4.831 1.00 1.00 H new ATOM 0 HG22 ILE A 48 -3.011 -2.832 4.701 1.00 1.00 H new ATOM 0 HG23 ILE A 48 -3.742 -4.102 3.691 1.00 1.00 H new ATOM 0 HD11 ILE A 48 -0.730 -6.743 2.676 1.00 1.00 H new ATOM 0 HD12 ILE A 48 0.012 -5.451 3.649 1.00 1.00 H new ATOM 0 HD13 ILE A 48 -1.629 -6.023 4.033 1.00 1.00 H new ATOM 755 N CYS A 49 -3.612 -0.434 2.622 1.00 1.00 N ATOM 756 CA CYS A 49 -3.891 0.835 3.288 1.00 1.00 C ATOM 757 C CYS A 49 -4.077 0.623 4.787 1.00 1.00 C ATOM 758 O CYS A 49 -4.891 -0.197 5.212 1.00 1.00 O ATOM 759 CB CYS A 49 -5.154 1.465 2.701 1.00 1.00 C ATOM 760 SG CYS A 49 -5.227 1.134 0.922 1.00 1.00 S ATOM 0 H CYS A 49 -4.343 -0.749 1.984 1.00 1.00 H new ATOM 0 HA CYS A 49 -3.044 1.502 3.128 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -6.038 1.059 3.193 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -5.154 2.540 2.882 1.00 1.00 H new ATOM 0 HG CYS A 49 -6.373 0.594 0.628 1.00 1.00 H new ATOM 765 N ASP A 50 -3.313 1.364 5.584 1.00 1.00 N ATOM 766 CA ASP A 50 -3.402 1.251 7.037 1.00 1.00 C ATOM 767 C ASP A 50 -4.062 2.482 7.646 1.00 1.00 C ATOM 768 O ASP A 50 -3.784 3.609 7.239 1.00 1.00 O ATOM 769 CB ASP A 50 -2.006 1.099 7.638 1.00 1.00 C ATOM 770 CG ASP A 50 -1.274 2.436 7.568 1.00 1.00 C ATOM 771 OD1 ASP A 50 -1.920 3.454 7.753 1.00 1.00 O ATOM 772 OD2 ASP A 50 -0.076 2.423 7.338 1.00 1.00 O ATOM 0 H ASP A 50 -2.630 2.045 5.252 1.00 1.00 H new ATOM 0 HA ASP A 50 -4.007 0.373 7.263 1.00 1.00 H new ATOM 0 HB2 ASP A 50 -2.078 0.766 8.673 1.00 1.00 H new ATOM 0 HB3 ASP A 50 -1.446 0.337 7.096 1.00 1.00 H new ATOM 777 N TYR A 51 -4.922 2.260 8.636 1.00 1.00 N ATOM 778 CA TYR A 51 -5.575 3.370 9.324 1.00 1.00 C ATOM 779 C TYR A 51 -5.065 3.474 10.755 1.00 1.00 C ATOM 780 O TYR A 51 -5.563 2.793 11.650 1.00 1.00 O ATOM 781 CB TYR A 51 -7.094 3.177 9.351 1.00 1.00 C ATOM 782 CG TYR A 51 -7.661 3.370 7.967 1.00 1.00 C ATOM 783 CD1 TYR A 51 -7.330 2.474 6.947 1.00 1.00 C ATOM 784 CD2 TYR A 51 -8.522 4.443 7.706 1.00 1.00 C ATOM 785 CE1 TYR A 51 -7.860 2.649 5.663 1.00 1.00 C ATOM 786 CE2 TYR A 51 -9.052 4.619 6.422 1.00 1.00 C ATOM 787 CZ TYR A 51 -8.720 3.722 5.401 1.00 1.00 C ATOM 788 OH TYR A 51 -9.243 3.893 4.136 1.00 1.00 O ATOM 0 H TYR A 51 -5.181 1.334 8.977 1.00 1.00 H new ATOM 0 HA TYR A 51 -5.340 4.285 8.780 1.00 1.00 H new ATOM 0 HB2 TYR A 51 -7.336 2.179 9.717 1.00 1.00 H new ATOM 0 HB3 TYR A 51 -7.547 3.888 10.042 1.00 1.00 H new ATOM 0 HD1 TYR A 51 -6.666 1.647 7.149 1.00 1.00 H new ATOM 0 HD2 TYR A 51 -8.777 5.135 8.495 1.00 1.00 H new ATOM 0 HE1 TYR A 51 -7.605 1.956 4.875 1.00 1.00 H new ATOM 0 HE2 TYR A 51 -9.716 5.446 6.220 1.00 1.00 H new ATOM 0 HH TYR A 51 -9.821 4.684 4.125 1.00 1.00 H new ATOM 798 N CYS A 52 -4.075 4.332 10.966 1.00 1.00 N ATOM 799 CA CYS A 52 -3.521 4.529 12.302 1.00 1.00 C ATOM 800 C CYS A 52 -2.608 3.373 12.710 1.00 1.00 C ATOM 801 O CYS A 52 -1.398 3.548 12.851 1.00 1.00 O ATOM 802 CB CYS A 52 -4.661 4.657 13.311 1.00 1.00 C ATOM 803 SG CYS A 52 -6.024 5.579 12.556 1.00 1.00 S ATOM 0 H CYS A 52 -3.641 4.899 10.237 1.00 1.00 H new ATOM 0 HA CYS A 52 -2.924 5.441 12.288 1.00 1.00 H new ATOM 0 HB2 CYS A 52 -5.002 3.669 13.620 1.00 1.00 H new ATOM 0 HB3 CYS A 52 -4.313 5.169 14.208 1.00 1.00 H new ATOM 0 HG CYS A 52 -6.998 5.689 13.409 1.00 1.00 H new ATOM 808 N GLU A 53 -3.195 2.198 12.916 1.00 1.00 N ATOM 809 CA GLU A 53 -2.417 1.027 13.314 1.00 1.00 C ATOM 810 C GLU A 53 -1.572 0.512 12.154 1.00 1.00 C ATOM 811 O GLU A 53 -2.091 0.215 11.079 1.00 1.00 O ATOM 812 CB GLU A 53 -3.352 -0.082 13.801 1.00 1.00 C ATOM 813 CG GLU A 53 -4.072 0.377 15.070 1.00 1.00 C ATOM 814 CD GLU A 53 -5.189 1.352 14.713 1.00 1.00 C ATOM 815 OE1 GLU A 53 -5.568 1.388 13.554 1.00 1.00 O ATOM 816 OE2 GLU A 53 -5.649 2.047 15.604 1.00 1.00 O ATOM 0 H GLU A 53 -4.196 2.031 12.816 1.00 1.00 H new ATOM 0 HA GLU A 53 -1.750 1.323 14.124 1.00 1.00 H new ATOM 0 HB2 GLU A 53 -4.079 -0.326 13.026 1.00 1.00 H new ATOM 0 HB3 GLU A 53 -2.783 -0.990 14.001 1.00 1.00 H new ATOM 0 HG2 GLU A 53 -4.484 -0.484 15.596 1.00 1.00 H new ATOM 0 HG3 GLU A 53 -3.364 0.855 15.747 1.00 1.00 H new