USER MOD reduce.3.24.130724 H: found=0, std=0, add=385, rem=0, adj=20 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 -145:sc= 0.65 USER MOD Set 1.2: A 22 CYS SG : rot -108:sc= -4.25! USER MOD Set 1.3: A 37 CYS SG : rot -82:sc= -2.71! USER MOD Set 1.4: A 47 CYS SG : rot -54:sc= 1.63 USER MOD Single : A 4 CYS SG : rot 21:sc= -0.917 USER MOD Single : A 5 LYS NZ :NH3+ -149:sc= -1.69 (180deg=-4.01!) USER MOD Single : A 6 LYS NZ :NH3+ -129:sc= -1.83! (180deg=-2.84!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -3.31! C(o=-3.3!,f=-8.3!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -1.36 X(o=-1.4,f=-1.7!) USER MOD Single : A 20 ASN : amide:sc=-0.00212 K(o=-0.0021,f=-0.7) USER MOD Single : A 21 GLN : amide:sc= -0.107 K(o=-0.11,f=-0.89!) USER MOD Single : A 23 ASN : amide:sc= -4.69! C(o=-4.7!,f=-13!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 91:sc= -1.44! USER MOD Single : A 27 LYS NZ :NH3+ -118:sc= -0.804 (180deg=-1.85!) USER MOD Single : A 30 LYS NZ :NH3+ -110:sc= -8.61! (180deg=-14.4!) USER MOD Single : A 31 HIS : no HD1:sc= -0.0712 X(o=-0.071,f=-0.041) 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+ -126:sc= -2.04 (180deg=-4.36!) USER MOD Single : A 44 ASN : amide:sc= -0.488 X(o=-0.49,f=-0.54) USER MOD Single : A 46 GLN : amide:sc= -2.21! C(o=-2.2!,f=-5.7!) USER MOD Single : A 49 CYS SG : rot 125:sc= -4.18! USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 CYS SG : rot -121:sc= -2.44! USER MOD ----------------------------------------------------------------- ATOM 35 N CYS A 4 -7.683 -2.117 10.599 1.00 1.00 N ATOM 36 CA CYS A 4 -6.960 -0.918 10.191 1.00 1.00 C ATOM 37 C CYS A 4 -6.294 -1.130 8.836 1.00 1.00 C ATOM 38 O CYS A 4 -6.010 -0.171 8.117 1.00 1.00 O ATOM 39 CB CYS A 4 -5.896 -0.571 11.235 1.00 1.00 C ATOM 40 SG CYS A 4 -6.564 -0.848 12.894 1.00 1.00 S ATOM 0 HA CYS A 4 -7.672 -0.096 10.109 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -5.008 -1.184 11.082 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -5.588 0.469 11.124 1.00 1.00 H new ATOM 0 HG CYS A 4 -7.569 -1.669 12.825 1.00 1.00 H new ATOM 45 N LYS A 5 -6.044 -2.390 8.494 1.00 1.00 N ATOM 46 CA LYS A 5 -5.402 -2.714 7.224 1.00 1.00 C ATOM 47 C LYS A 5 -6.433 -3.084 6.163 1.00 1.00 C ATOM 48 O LYS A 5 -7.348 -3.868 6.416 1.00 1.00 O ATOM 49 CB LYS A 5 -4.434 -3.884 7.409 1.00 1.00 C ATOM 50 CG LYS A 5 -3.484 -3.593 8.571 1.00 1.00 C ATOM 51 CD LYS A 5 -2.560 -2.432 8.198 1.00 1.00 C ATOM 52 CE LYS A 5 -1.346 -2.428 9.130 1.00 1.00 C ATOM 53 NZ LYS A 5 -0.403 -1.355 8.709 1.00 1.00 N ATOM 0 H LYS A 5 -6.274 -3.198 9.073 1.00 1.00 H new ATOM 0 HA LYS A 5 -4.858 -1.830 6.892 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.991 -4.801 7.603 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.865 -4.045 6.494 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -4.054 -3.345 9.467 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -2.895 -4.480 8.804 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -2.236 -2.529 7.162 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -3.096 -1.486 8.277 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -1.665 -2.264 10.159 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -0.848 -3.397 9.101 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 0.571 -1.642 8.932 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -0.492 -1.197 7.685 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -0.629 -0.476 9.216 1.00 1.00 H new ATOM 67 N LYS A 6 -6.270 -2.526 4.968 1.00 1.00 N ATOM 68 CA LYS A 6 -7.172 -2.822 3.862 1.00 1.00 C ATOM 69 C LYS A 6 -6.370 -2.979 2.577 1.00 1.00 C ATOM 70 O LYS A 6 -5.621 -2.081 2.189 1.00 1.00 O ATOM 71 CB LYS A 6 -8.208 -1.704 3.702 1.00 1.00 C ATOM 72 CG LYS A 6 -9.200 -1.759 4.867 1.00 1.00 C ATOM 73 CD LYS A 6 -10.421 -0.896 4.542 1.00 1.00 C ATOM 74 CE LYS A 6 -10.060 0.580 4.708 1.00 1.00 C ATOM 75 NZ LYS A 6 -9.548 0.814 6.088 1.00 1.00 N ATOM 0 H LYS A 6 -5.524 -1.868 4.741 1.00 1.00 H new ATOM 0 HA LYS A 6 -7.699 -3.752 4.074 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -7.712 -0.734 3.678 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -8.736 -1.815 2.755 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -9.508 -2.789 5.048 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -8.724 -1.404 5.781 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -10.754 -1.088 3.522 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -11.249 -1.155 5.202 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -9.305 0.865 3.975 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -10.935 1.203 4.523 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -10.058 1.613 6.517 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -9.696 -0.040 6.663 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -8.532 1.033 6.049 1.00 1.00 H new ATOM 89 N VAL A 7 -6.515 -4.128 1.931 1.00 1.00 N ATOM 90 CA VAL A 7 -5.783 -4.403 0.699 1.00 1.00 C ATOM 91 C VAL A 7 -6.429 -3.713 -0.499 1.00 1.00 C ATOM 92 O VAL A 7 -7.653 -3.685 -0.633 1.00 1.00 O ATOM 93 CB VAL A 7 -5.736 -5.911 0.451 1.00 1.00 C ATOM 94 CG1 VAL A 7 -7.142 -6.423 0.139 1.00 1.00 C ATOM 95 CG2 VAL A 7 -4.813 -6.200 -0.735 1.00 1.00 C ATOM 0 H VAL A 7 -7.130 -4.883 2.237 1.00 1.00 H new ATOM 0 HA VAL A 7 -4.772 -4.012 0.815 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.358 -6.415 1.341 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -7.107 -7.498 -0.038 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -7.800 -6.215 0.982 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.523 -5.921 -0.751 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -4.777 -7.274 -0.915 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -5.194 -5.696 -1.623 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -3.810 -5.836 -0.513 1.00 1.00 H new ATOM 105 N TYR A 8 -5.591 -3.165 -1.376 1.00 1.00 N ATOM 106 CA TYR A 8 -6.081 -2.487 -2.570 1.00 1.00 C ATOM 107 C TYR A 8 -5.640 -3.236 -3.824 1.00 1.00 C ATOM 108 O TYR A 8 -4.594 -2.940 -4.400 1.00 1.00 O ATOM 109 CB TYR A 8 -5.551 -1.053 -2.617 1.00 1.00 C ATOM 110 CG TYR A 8 -6.544 -0.130 -1.950 1.00 1.00 C ATOM 111 CD1 TYR A 8 -6.451 0.124 -0.577 1.00 1.00 C ATOM 112 CD2 TYR A 8 -7.558 0.470 -2.707 1.00 1.00 C ATOM 113 CE1 TYR A 8 -7.373 0.978 0.041 1.00 1.00 C ATOM 114 CE2 TYR A 8 -8.481 1.324 -2.089 1.00 1.00 C ATOM 115 CZ TYR A 8 -8.387 1.578 -0.714 1.00 1.00 C ATOM 116 OH TYR A 8 -9.296 2.419 -0.104 1.00 1.00 O ATOM 0 H TYR A 8 -4.575 -3.178 -1.282 1.00 1.00 H new ATOM 0 HA TYR A 8 -7.170 -2.466 -2.532 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -4.586 -0.993 -2.113 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -5.390 -0.747 -3.651 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -5.668 -0.338 0.006 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -7.629 0.275 -3.767 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -7.301 1.174 1.101 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -9.264 1.786 -2.672 1.00 1.00 H new ATOM 0 HH TYR A 8 -9.933 2.752 -0.771 1.00 1.00 H new ATOM 126 N GLU A 9 -6.443 -4.211 -4.236 1.00 1.00 N ATOM 127 CA GLU A 9 -6.134 -4.989 -5.430 1.00 1.00 C ATOM 128 C GLU A 9 -6.359 -4.154 -6.682 1.00 1.00 C ATOM 129 O GLU A 9 -7.095 -3.168 -6.661 1.00 1.00 O ATOM 130 CB GLU A 9 -7.010 -6.242 -5.480 1.00 1.00 C ATOM 131 CG GLU A 9 -6.754 -7.090 -4.233 1.00 1.00 C ATOM 132 CD GLU A 9 -5.322 -7.614 -4.243 1.00 1.00 C ATOM 133 OE1 GLU A 9 -4.718 -7.609 -5.302 1.00 1.00 O ATOM 134 OE2 GLU A 9 -4.852 -8.012 -3.191 1.00 1.00 O ATOM 0 H GLU A 9 -7.307 -4.480 -3.765 1.00 1.00 H new ATOM 0 HA GLU A 9 -5.086 -5.285 -5.389 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -8.062 -5.962 -5.533 1.00 1.00 H new ATOM 0 HB3 GLU A 9 -6.788 -6.819 -6.378 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -6.926 -6.494 -3.337 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -7.455 -7.924 -4.200 1.00 1.00 H new ATOM 141 N ASN A 10 -5.726 -4.560 -7.776 1.00 1.00 N ATOM 142 CA ASN A 10 -5.869 -3.842 -9.033 1.00 1.00 C ATOM 143 C ASN A 10 -5.117 -2.521 -8.962 1.00 1.00 C ATOM 144 O ASN A 10 -5.195 -1.705 -9.881 1.00 1.00 O ATOM 145 CB ASN A 10 -7.348 -3.576 -9.326 1.00 1.00 C ATOM 146 CG ASN A 10 -8.194 -4.749 -8.843 1.00 1.00 C ATOM 147 OD1 ASN A 10 -7.657 -5.794 -8.474 1.00 1.00 O ATOM 148 ND2 ASN A 10 -9.494 -4.636 -8.820 1.00 1.00 N ATOM 0 H ASN A 10 -5.114 -5.375 -7.817 1.00 1.00 H new ATOM 0 HA ASN A 10 -5.453 -4.453 -9.834 1.00 1.00 H new ATOM 0 HB2 ASN A 10 -7.666 -2.659 -8.830 1.00 1.00 H new ATOM 0 HB3 ASN A 10 -7.494 -3.427 -10.396 1.00 1.00 H new ATOM 0 HD21 ASN A 10 -10.068 -5.414 -8.496 1.00 1.00 H new ATOM 0 HD22 ASN A 10 -9.936 -3.769 -9.126 1.00 1.00 H new ATOM 155 N TYR A 11 -4.393 -2.308 -7.864 1.00 1.00 N ATOM 156 CA TYR A 11 -3.643 -1.068 -7.713 1.00 1.00 C ATOM 157 C TYR A 11 -2.128 -1.290 -7.638 1.00 1.00 C ATOM 158 O TYR A 11 -1.354 -0.358 -7.850 1.00 1.00 O ATOM 159 CB TYR A 11 -4.113 -0.331 -6.455 1.00 1.00 C ATOM 160 CG TYR A 11 -5.257 0.590 -6.811 1.00 1.00 C ATOM 161 CD1 TYR A 11 -6.577 0.125 -6.747 1.00 1.00 C ATOM 162 CD2 TYR A 11 -4.999 1.911 -7.203 1.00 1.00 C ATOM 163 CE1 TYR A 11 -7.636 0.980 -7.075 1.00 1.00 C ATOM 164 CE2 TYR A 11 -6.060 2.764 -7.532 1.00 1.00 C ATOM 165 CZ TYR A 11 -7.378 2.298 -7.468 1.00 1.00 C ATOM 166 OH TYR A 11 -8.423 3.139 -7.792 1.00 1.00 O ATOM 0 H TYR A 11 -4.312 -2.962 -7.085 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.837 -0.470 -8.603 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -4.431 -1.048 -5.698 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -3.290 0.242 -6.027 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -6.778 -0.892 -6.445 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -3.982 2.271 -7.251 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -8.654 0.622 -7.025 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -5.861 3.781 -7.835 1.00 1.00 H new ATOM 0 HH TYR A 11 -8.070 4.018 -8.042 1.00 1.00 H new ATOM 176 N PRO A 12 -1.687 -2.493 -7.372 1.00 1.00 N ATOM 177 CA PRO A 12 -0.243 -2.829 -7.276 1.00 1.00 C ATOM 178 C PRO A 12 0.503 -2.229 -8.464 1.00 1.00 C ATOM 179 O PRO A 12 0.158 -2.497 -9.615 1.00 1.00 O ATOM 180 CB PRO A 12 -0.223 -4.368 -7.324 1.00 1.00 C ATOM 181 CG PRO A 12 -1.545 -4.816 -6.759 1.00 1.00 C ATOM 182 CD PRO A 12 -2.549 -3.712 -7.096 1.00 1.00 C ATOM 0 HA PRO A 12 0.239 -2.439 -6.379 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -0.094 -4.725 -8.346 1.00 1.00 H new ATOM 0 HB3 PRO A 12 0.607 -4.766 -6.740 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -1.852 -5.767 -7.194 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -1.477 -4.965 -5.681 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -3.154 -3.976 -7.963 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -3.237 -3.534 -6.269 1.00 1.00 H new ATOM 190 N VAL A 13 1.502 -1.397 -8.191 1.00 1.00 N ATOM 191 CA VAL A 13 2.277 -0.786 -9.267 1.00 1.00 C ATOM 192 C VAL A 13 3.774 -0.898 -9.010 1.00 1.00 C ATOM 193 O VAL A 13 4.231 -0.767 -7.874 1.00 1.00 O ATOM 194 CB VAL A 13 1.906 0.692 -9.385 1.00 1.00 C ATOM 195 CG1 VAL A 13 2.479 1.269 -10.678 1.00 1.00 C ATOM 196 CG2 VAL A 13 0.384 0.837 -9.389 1.00 1.00 C ATOM 0 H VAL A 13 1.792 -1.132 -7.250 1.00 1.00 H new ATOM 0 HA VAL A 13 2.044 -1.316 -10.191 1.00 1.00 H new ATOM 0 HB VAL A 13 2.321 1.236 -8.536 1.00 1.00 H new ATOM 0 HG11 VAL A 13 2.211 2.323 -10.756 1.00 1.00 H new ATOM 0 HG12 VAL A 13 3.564 1.170 -10.671 1.00 1.00 H new ATOM 0 HG13 VAL A 13 2.071 0.727 -11.531 1.00 1.00 H new ATOM 0 HG21 VAL A 13 0.119 1.891 -9.473 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -0.031 0.290 -10.235 1.00 1.00 H new ATOM 0 HG23 VAL A 13 -0.022 0.434 -8.461 1.00 1.00 H new ATOM 206 N SER A 14 4.538 -1.118 -10.076 1.00 1.00 N ATOM 207 CA SER A 14 5.985 -1.202 -9.950 1.00 1.00 C ATOM 208 C SER A 14 6.495 0.019 -9.197 1.00 1.00 C ATOM 209 O SER A 14 7.470 -0.058 -8.449 1.00 1.00 O ATOM 210 CB SER A 14 6.629 -1.265 -11.336 1.00 1.00 C ATOM 211 OG SER A 14 6.072 -2.350 -12.067 1.00 1.00 O ATOM 0 H SER A 14 4.183 -1.240 -11.024 1.00 1.00 H new ATOM 0 HA SER A 14 6.248 -2.106 -9.400 1.00 1.00 H new ATOM 0 HB2 SER A 14 6.462 -0.329 -11.869 1.00 1.00 H new ATOM 0 HB3 SER A 14 7.708 -1.391 -11.242 1.00 1.00 H new ATOM 0 HG SER A 14 6.482 -2.391 -12.956 1.00 1.00 H new ATOM 217 N LYS A 15 5.813 1.144 -9.395 1.00 1.00 N ATOM 218 CA LYS A 15 6.181 2.384 -8.720 1.00 1.00 C ATOM 219 C LYS A 15 6.084 2.202 -7.210 1.00 1.00 C ATOM 220 O LYS A 15 6.771 2.881 -6.447 1.00 1.00 O ATOM 221 CB LYS A 15 5.250 3.518 -9.159 1.00 1.00 C ATOM 222 CG LYS A 15 5.439 3.790 -10.653 1.00 1.00 C ATOM 223 CD LYS A 15 4.604 5.007 -11.061 1.00 1.00 C ATOM 224 CE LYS A 15 4.687 5.202 -12.576 1.00 1.00 C ATOM 225 NZ LYS A 15 3.944 6.436 -12.960 1.00 1.00 N ATOM 0 H LYS A 15 5.006 1.222 -10.014 1.00 1.00 H new ATOM 0 HA LYS A 15 7.207 2.638 -8.988 1.00 1.00 H new ATOM 0 HB2 LYS A 15 4.213 3.249 -8.957 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.464 4.420 -8.585 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.492 3.969 -10.870 1.00 1.00 H new ATOM 0 HG3 LYS A 15 5.137 2.918 -11.233 1.00 1.00 H new ATOM 0 HD2 LYS A 15 3.566 4.866 -10.759 1.00 1.00 H new ATOM 0 HD3 LYS A 15 4.967 5.898 -10.549 1.00 1.00 H new ATOM 0 HE2 LYS A 15 5.729 5.281 -12.887 1.00 1.00 H new ATOM 0 HE3 LYS A 15 4.266 4.337 -13.088 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 4.000 6.569 -13.990 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 2.948 6.344 -12.677 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 4.365 7.258 -12.482 1.00 1.00 H new ATOM 239 N CYS A 16 5.226 1.278 -6.786 1.00 1.00 N ATOM 240 CA CYS A 16 5.047 1.014 -5.365 1.00 1.00 C ATOM 241 C CYS A 16 6.334 0.461 -4.765 1.00 1.00 C ATOM 242 O CYS A 16 6.582 0.601 -3.567 1.00 1.00 O ATOM 243 CB CYS A 16 3.903 0.017 -5.156 1.00 1.00 C ATOM 244 SG CYS A 16 2.402 0.654 -5.941 1.00 1.00 S ATOM 0 H CYS A 16 4.649 0.705 -7.402 1.00 1.00 H new ATOM 0 HA CYS A 16 4.799 1.950 -4.864 1.00 1.00 H new ATOM 0 HB2 CYS A 16 4.167 -0.951 -5.582 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.732 -0.139 -4.091 1.00 1.00 H new ATOM 0 HG CYS A 16 1.366 0.319 -5.231 1.00 1.00 H new ATOM 249 N GLN A 17 7.156 -0.160 -5.606 1.00 1.00 N ATOM 250 CA GLN A 17 8.423 -0.712 -5.145 1.00 1.00 C ATOM 251 C GLN A 17 9.120 0.287 -4.230 1.00 1.00 C ATOM 252 O GLN A 17 10.040 -0.066 -3.492 1.00 1.00 O ATOM 253 CB GLN A 17 9.320 -1.030 -6.344 1.00 1.00 C ATOM 254 CG GLN A 17 9.822 0.274 -6.965 1.00 1.00 C ATOM 255 CD GLN A 17 10.348 0.015 -8.373 1.00 1.00 C ATOM 256 OE1 GLN A 17 9.748 -0.747 -9.131 1.00 1.00 O ATOM 257 NE2 GLN A 17 11.441 0.607 -8.770 1.00 1.00 N ATOM 0 H GLN A 17 6.969 -0.292 -6.600 1.00 1.00 H new ATOM 0 HA GLN A 17 8.230 -1.630 -4.591 1.00 1.00 H new ATOM 0 HB2 GLN A 17 10.164 -1.643 -6.028 1.00 1.00 H new ATOM 0 HB3 GLN A 17 8.765 -1.608 -7.084 1.00 1.00 H new ATOM 0 HG2 GLN A 17 9.014 1.005 -6.999 1.00 1.00 H new ATOM 0 HG3 GLN A 17 10.611 0.700 -6.346 1.00 1.00 H new ATOM 0 HE21 GLN A 17 11.937 1.238 -8.140 1.00 1.00 H new ATOM 0 HE22 GLN A 17 11.800 0.439 -9.710 1.00 1.00 H new ATOM 266 N LEU A 18 8.668 1.537 -4.283 1.00 1.00 N ATOM 267 CA LEU A 18 9.238 2.586 -3.446 1.00 1.00 C ATOM 268 C LEU A 18 8.327 2.869 -2.259 1.00 1.00 C ATOM 269 O LEU A 18 7.286 3.510 -2.406 1.00 1.00 O ATOM 270 CB LEU A 18 9.424 3.868 -4.262 1.00 1.00 C ATOM 271 CG LEU A 18 10.689 3.757 -5.115 1.00 1.00 C ATOM 272 CD1 LEU A 18 10.549 4.644 -6.355 1.00 1.00 C ATOM 273 CD2 LEU A 18 11.897 4.216 -4.296 1.00 1.00 C ATOM 0 H LEU A 18 7.912 1.846 -4.894 1.00 1.00 H new ATOM 0 HA LEU A 18 10.207 2.247 -3.080 1.00 1.00 H new ATOM 0 HB2 LEU A 18 8.556 4.033 -4.901 1.00 1.00 H new ATOM 0 HB3 LEU A 18 9.497 4.727 -3.596 1.00 1.00 H new ATOM 0 HG LEU A 18 10.829 2.721 -5.423 1.00 1.00 H new ATOM 0 HD11 LEU A 18 11.450 4.565 -6.963 1.00 1.00 H new ATOM 0 HD12 LEU A 18 9.688 4.319 -6.939 1.00 1.00 H new ATOM 0 HD13 LEU A 18 10.409 5.680 -6.047 1.00 1.00 H new ATOM 0 HD21 LEU A 18 12.799 4.137 -4.903 1.00 1.00 H new ATOM 0 HD22 LEU A 18 11.756 5.252 -3.989 1.00 1.00 H new ATOM 0 HD23 LEU A 18 11.998 3.586 -3.412 1.00 1.00 H new ATOM 285 N ALA A 19 8.719 2.386 -1.086 1.00 1.00 N ATOM 286 CA ALA A 19 7.925 2.599 0.119 1.00 1.00 C ATOM 287 C ALA A 19 7.483 4.055 0.215 1.00 1.00 C ATOM 288 O ALA A 19 6.540 4.381 0.935 1.00 1.00 O ATOM 289 CB ALA A 19 8.739 2.223 1.356 1.00 1.00 C ATOM 0 H ALA A 19 9.574 1.849 -0.943 1.00 1.00 H new ATOM 0 HA ALA A 19 7.039 1.966 0.067 1.00 1.00 H new ATOM 0 HB1 ALA A 19 8.138 2.386 2.250 1.00 1.00 H new ATOM 0 HB2 ALA A 19 9.026 1.173 1.297 1.00 1.00 H new ATOM 0 HB3 ALA A 19 9.635 2.842 1.404 1.00 1.00 H new ATOM 295 N ASN A 20 8.166 4.925 -0.522 1.00 1.00 N ATOM 296 CA ASN A 20 7.831 6.343 -0.514 1.00 1.00 C ATOM 297 C ASN A 20 6.621 6.596 -1.405 1.00 1.00 C ATOM 298 O ASN A 20 5.661 7.252 -0.998 1.00 1.00 O ATOM 299 CB ASN A 20 9.022 7.167 -1.010 1.00 1.00 C ATOM 300 CG ASN A 20 10.184 7.044 -0.030 1.00 1.00 C ATOM 301 OD1 ASN A 20 9.979 7.070 1.184 1.00 1.00 O ATOM 302 ND2 ASN A 20 11.399 6.910 -0.488 1.00 1.00 N ATOM 0 H ASN A 20 8.948 4.675 -1.127 1.00 1.00 H new ATOM 0 HA ASN A 20 7.592 6.643 0.506 1.00 1.00 H new ATOM 0 HB2 ASN A 20 9.329 6.820 -1.997 1.00 1.00 H new ATOM 0 HB3 ASN A 20 8.733 8.213 -1.115 1.00 1.00 H new ATOM 0 HD21 ASN A 20 12.182 6.826 0.160 1.00 1.00 H new ATOM 0 HD22 ASN A 20 11.565 6.889 -1.494 1.00 1.00 H new ATOM 309 N GLN A 21 6.671 6.061 -2.620 1.00 1.00 N ATOM 310 CA GLN A 21 5.566 6.211 -3.559 1.00 1.00 C ATOM 311 C GLN A 21 4.292 5.601 -2.983 1.00 1.00 C ATOM 312 O GLN A 21 3.197 6.129 -3.167 1.00 1.00 O ATOM 313 CB GLN A 21 5.909 5.513 -4.878 1.00 1.00 C ATOM 314 CG GLN A 21 7.073 6.239 -5.556 1.00 1.00 C ATOM 315 CD GLN A 21 6.601 7.584 -6.098 1.00 1.00 C ATOM 316 OE1 GLN A 21 5.411 7.767 -6.356 1.00 1.00 O ATOM 317 NE2 GLN A 21 7.468 8.539 -6.289 1.00 1.00 N ATOM 0 H GLN A 21 7.461 5.522 -2.976 1.00 1.00 H new ATOM 0 HA GLN A 21 5.403 7.274 -3.737 1.00 1.00 H new ATOM 0 HB2 GLN A 21 6.175 4.473 -4.692 1.00 1.00 H new ATOM 0 HB3 GLN A 21 5.039 5.507 -5.535 1.00 1.00 H new ATOM 0 HG2 GLN A 21 7.884 6.389 -4.843 1.00 1.00 H new ATOM 0 HG3 GLN A 21 7.470 5.629 -6.368 1.00 1.00 H new ATOM 0 HE21 GLN A 21 8.453 8.384 -6.074 1.00 1.00 H new ATOM 0 HE22 GLN A 21 7.161 9.441 -6.653 1.00 1.00 H new ATOM 326 N CYS A 22 4.451 4.476 -2.293 1.00 1.00 N ATOM 327 CA CYS A 22 3.314 3.764 -1.717 1.00 1.00 C ATOM 328 C CYS A 22 2.455 4.679 -0.846 1.00 1.00 C ATOM 329 O CYS A 22 1.269 4.869 -1.112 1.00 1.00 O ATOM 330 CB CYS A 22 3.813 2.595 -0.868 1.00 1.00 C ATOM 331 SG CYS A 22 4.641 1.390 -1.935 1.00 1.00 S ATOM 0 H CYS A 22 5.355 4.037 -2.119 1.00 1.00 H new ATOM 0 HA CYS A 22 2.701 3.401 -2.542 1.00 1.00 H new ATOM 0 HB2 CYS A 22 4.502 2.954 -0.103 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.978 2.125 -0.349 1.00 1.00 H new ATOM 0 HG CYS A 22 3.895 0.333 -2.056 1.00 1.00 H new ATOM 336 N ASN A 23 3.056 5.226 0.205 1.00 1.00 N ATOM 337 CA ASN A 23 2.318 6.073 1.139 1.00 1.00 C ATOM 338 C ASN A 23 1.890 7.388 0.489 1.00 1.00 C ATOM 339 O ASN A 23 0.755 7.829 0.659 1.00 1.00 O ATOM 340 CB ASN A 23 3.177 6.362 2.370 1.00 1.00 C ATOM 341 CG ASN A 23 4.242 7.402 2.038 1.00 1.00 C ATOM 342 OD1 ASN A 23 4.881 7.326 0.990 1.00 1.00 O ATOM 343 ND2 ASN A 23 4.475 8.373 2.879 1.00 1.00 N ATOM 0 H ASN A 23 4.043 5.101 0.432 1.00 1.00 H new ATOM 0 HA ASN A 23 1.417 5.535 1.436 1.00 1.00 H new ATOM 0 HB2 ASN A 23 2.548 6.722 3.184 1.00 1.00 H new ATOM 0 HB3 ASN A 23 3.651 5.443 2.715 1.00 1.00 H new ATOM 0 HD21 ASN A 23 5.188 9.071 2.667 1.00 1.00 H new ATOM 0 HD22 ASN A 23 3.944 8.434 3.748 1.00 1.00 H new ATOM 350 N TYR A 24 2.801 8.012 -0.249 1.00 1.00 N ATOM 351 CA TYR A 24 2.493 9.276 -0.912 1.00 1.00 C ATOM 352 C TYR A 24 1.367 9.096 -1.926 1.00 1.00 C ATOM 353 O TYR A 24 0.374 9.823 -1.903 1.00 1.00 O ATOM 354 CB TYR A 24 3.734 9.808 -1.624 1.00 1.00 C ATOM 355 CG TYR A 24 4.461 10.772 -0.715 1.00 1.00 C ATOM 356 CD1 TYR A 24 4.140 12.134 -0.742 1.00 1.00 C ATOM 357 CD2 TYR A 24 5.455 10.303 0.153 1.00 1.00 C ATOM 358 CE1 TYR A 24 4.813 13.027 0.101 1.00 1.00 C ATOM 359 CE2 TYR A 24 6.127 11.196 0.995 1.00 1.00 C ATOM 360 CZ TYR A 24 5.807 12.559 0.969 1.00 1.00 C ATOM 361 OH TYR A 24 6.470 13.440 1.799 1.00 1.00 O ATOM 0 H TYR A 24 3.749 7.669 -0.403 1.00 1.00 H new ATOM 0 HA TYR A 24 2.172 9.989 -0.152 1.00 1.00 H new ATOM 0 HB2 TYR A 24 4.392 8.983 -1.897 1.00 1.00 H new ATOM 0 HB3 TYR A 24 3.449 10.308 -2.549 1.00 1.00 H new ATOM 0 HD1 TYR A 24 3.374 12.496 -1.412 1.00 1.00 H new ATOM 0 HD2 TYR A 24 5.703 9.252 0.172 1.00 1.00 H new ATOM 0 HE1 TYR A 24 4.565 14.078 0.082 1.00 1.00 H new ATOM 0 HE2 TYR A 24 6.893 10.834 1.665 1.00 1.00 H new ATOM 0 HH TYR A 24 7.127 12.951 2.337 1.00 1.00 H new ATOM 371 N ASP A 25 1.532 8.126 -2.818 1.00 1.00 N ATOM 372 CA ASP A 25 0.525 7.858 -3.841 1.00 1.00 C ATOM 373 C ASP A 25 -0.787 7.396 -3.213 1.00 1.00 C ATOM 374 O ASP A 25 -1.864 7.843 -3.608 1.00 1.00 O ATOM 375 CB ASP A 25 1.036 6.785 -4.802 1.00 1.00 C ATOM 376 CG ASP A 25 2.331 7.246 -5.459 1.00 1.00 C ATOM 377 OD1 ASP A 25 2.674 8.406 -5.300 1.00 1.00 O ATOM 378 OD2 ASP A 25 2.963 6.432 -6.111 1.00 1.00 O ATOM 0 H ASP A 25 2.348 7.515 -2.855 1.00 1.00 H new ATOM 0 HA ASP A 25 0.340 8.784 -4.386 1.00 1.00 H new ATOM 0 HB2 ASP A 25 1.204 5.853 -4.263 1.00 1.00 H new ATOM 0 HB3 ASP A 25 0.285 6.581 -5.565 1.00 1.00 H new ATOM 383 N CYS A 26 -0.693 6.501 -2.235 1.00 1.00 N ATOM 384 CA CYS A 26 -1.886 5.998 -1.565 1.00 1.00 C ATOM 385 C CYS A 26 -2.636 7.142 -0.889 1.00 1.00 C ATOM 386 O CYS A 26 -3.861 7.224 -0.966 1.00 1.00 O ATOM 387 CB CYS A 26 -1.495 4.946 -0.525 1.00 1.00 C ATOM 388 SG CYS A 26 -0.967 3.433 -1.368 1.00 1.00 S ATOM 0 H CYS A 26 0.186 6.113 -1.892 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.539 5.541 -2.309 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -0.690 5.324 0.106 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.340 4.734 0.130 1.00 1.00 H new ATOM 0 HG CYS A 26 0.315 3.479 -1.579 1.00 1.00 H new ATOM 393 N LYS A 27 -1.892 8.029 -0.235 1.00 1.00 N ATOM 394 CA LYS A 27 -2.500 9.174 0.428 1.00 1.00 C ATOM 395 C LYS A 27 -3.311 9.987 -0.576 1.00 1.00 C ATOM 396 O LYS A 27 -4.429 10.415 -0.290 1.00 1.00 O ATOM 397 CB LYS A 27 -1.411 10.055 1.046 1.00 1.00 C ATOM 398 CG LYS A 27 -0.934 9.433 2.360 1.00 1.00 C ATOM 399 CD LYS A 27 0.437 10.006 2.730 1.00 1.00 C ATOM 400 CE LYS A 27 0.845 9.501 4.115 1.00 1.00 C ATOM 401 NZ LYS A 27 -0.166 9.935 5.119 1.00 1.00 N ATOM 0 H LYS A 27 -0.877 7.977 -0.151 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.163 8.816 1.216 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -0.574 10.156 0.355 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -1.799 11.058 1.226 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.652 9.639 3.154 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.872 8.349 2.260 1.00 1.00 H new ATOM 0 HD2 LYS A 27 1.179 9.708 1.990 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.401 11.095 2.725 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.924 8.414 4.109 1.00 1.00 H new ATOM 0 HE3 LYS A 27 1.828 9.890 4.381 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 0.285 10.557 5.820 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -0.931 10.451 4.640 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.559 9.100 5.599 1.00 1.00 H new ATOM 415 N LEU A 28 -2.731 10.194 -1.753 1.00 1.00 N ATOM 416 CA LEU A 28 -3.392 10.958 -2.807 1.00 1.00 C ATOM 417 C LEU A 28 -4.584 10.196 -3.374 1.00 1.00 C ATOM 418 O LEU A 28 -5.635 10.777 -3.637 1.00 1.00 O ATOM 419 CB LEU A 28 -2.402 11.234 -3.942 1.00 1.00 C ATOM 420 CG LEU A 28 -1.245 12.089 -3.420 1.00 1.00 C ATOM 421 CD1 LEU A 28 -0.103 12.074 -4.436 1.00 1.00 C ATOM 422 CD2 LEU A 28 -1.725 13.530 -3.218 1.00 1.00 C ATOM 0 H LEU A 28 -1.806 9.844 -2.002 1.00 1.00 H new ATOM 0 HA LEU A 28 -3.744 11.894 -2.373 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -2.021 10.294 -4.342 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -2.906 11.748 -4.761 1.00 1.00 H new ATOM 0 HG LEU A 28 -0.895 11.685 -2.470 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.722 12.683 -4.065 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.240 11.050 -4.583 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.455 12.479 -5.385 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -0.901 14.139 -2.846 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -2.075 13.934 -4.168 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -2.541 13.544 -2.496 1.00 1.00 H new ATOM 434 N ASP A 29 -4.400 8.898 -3.597 1.00 1.00 N ATOM 435 CA ASP A 29 -5.453 8.078 -4.190 1.00 1.00 C ATOM 436 C ASP A 29 -6.249 7.285 -3.154 1.00 1.00 C ATOM 437 O ASP A 29 -7.476 7.380 -3.101 1.00 1.00 O ATOM 438 CB ASP A 29 -4.830 7.096 -5.182 1.00 1.00 C ATOM 439 CG ASP A 29 -4.240 7.852 -6.367 1.00 1.00 C ATOM 440 OD1 ASP A 29 -4.535 9.026 -6.501 1.00 1.00 O ATOM 441 OD2 ASP A 29 -3.501 7.243 -7.123 1.00 1.00 O ATOM 0 H ASP A 29 -3.540 8.394 -3.379 1.00 1.00 H new ATOM 0 HA ASP A 29 -6.144 8.760 -4.685 1.00 1.00 H new ATOM 0 HB2 ASP A 29 -4.052 6.513 -4.689 1.00 1.00 H new ATOM 0 HB3 ASP A 29 -5.585 6.391 -5.530 1.00 1.00 H new ATOM 446 N LYS A 30 -5.562 6.461 -2.371 1.00 1.00 N ATOM 447 CA LYS A 30 -6.247 5.609 -1.400 1.00 1.00 C ATOM 448 C LYS A 30 -6.461 6.294 -0.053 1.00 1.00 C ATOM 449 O LYS A 30 -7.070 5.718 0.850 1.00 1.00 O ATOM 450 CB LYS A 30 -5.437 4.328 -1.206 1.00 1.00 C ATOM 451 CG LYS A 30 -5.479 3.512 -2.501 1.00 1.00 C ATOM 452 CD LYS A 30 -4.418 2.411 -2.450 1.00 1.00 C ATOM 453 CE LYS A 30 -4.308 1.745 -3.822 1.00 1.00 C ATOM 454 NZ LYS A 30 -3.405 0.564 -3.731 1.00 1.00 N ATOM 0 H LYS A 30 -4.547 6.363 -2.386 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.237 5.386 -1.798 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -4.406 4.570 -0.946 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -5.845 3.745 -0.380 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -6.468 3.072 -2.633 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.302 4.162 -3.358 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -3.455 2.832 -2.160 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -4.683 1.671 -1.695 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -5.294 1.436 -4.168 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -3.922 2.456 -4.553 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -2.520 0.764 -4.239 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -3.194 0.364 -2.732 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -3.870 -0.262 -4.159 1.00 1.00 H new ATOM 468 N HIS A 31 -5.984 7.524 0.080 1.00 1.00 N ATOM 469 CA HIS A 31 -6.159 8.264 1.326 1.00 1.00 C ATOM 470 C HIS A 31 -5.599 7.486 2.516 1.00 1.00 C ATOM 471 O HIS A 31 -5.989 7.722 3.660 1.00 1.00 O ATOM 472 CB HIS A 31 -7.647 8.534 1.553 1.00 1.00 C ATOM 473 CG HIS A 31 -8.264 9.049 0.281 1.00 1.00 C ATOM 474 ND1 HIS A 31 -9.116 8.277 -0.494 1.00 1.00 N ATOM 475 CD2 HIS A 31 -8.162 10.257 -0.367 1.00 1.00 C ATOM 476 CE1 HIS A 31 -9.489 9.021 -1.553 1.00 1.00 C ATOM 477 NE2 HIS A 31 -8.936 10.236 -1.524 1.00 1.00 N ATOM 0 H HIS A 31 -5.478 8.027 -0.649 1.00 1.00 H new ATOM 0 HA HIS A 31 -5.614 9.204 1.244 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -8.149 7.620 1.869 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -7.777 9.262 2.354 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -7.571 11.096 -0.030 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -10.154 8.677 -2.331 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -9.055 10.987 -2.204 1.00 1.00 H new ATOM 485 N ALA A 32 -4.678 6.566 2.246 1.00 1.00 N ATOM 486 CA ALA A 32 -4.069 5.781 3.314 1.00 1.00 C ATOM 487 C ALA A 32 -3.211 6.681 4.194 1.00 1.00 C ATOM 488 O ALA A 32 -2.750 7.732 3.750 1.00 1.00 O ATOM 489 CB ALA A 32 -3.209 4.662 2.723 1.00 1.00 C ATOM 0 H ALA A 32 -4.340 6.347 1.309 1.00 1.00 H new ATOM 0 HA ALA A 32 -4.860 5.337 3.918 1.00 1.00 H new ATOM 0 HB1 ALA A 32 -2.760 4.083 3.530 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -3.832 4.009 2.111 1.00 1.00 H new ATOM 0 HB3 ALA A 32 -2.422 5.095 2.106 1.00 1.00 H new ATOM 495 N ARG A 33 -3.000 6.272 5.441 1.00 1.00 N ATOM 496 CA ARG A 33 -2.198 7.072 6.363 1.00 1.00 C ATOM 497 C ARG A 33 -0.706 6.849 6.140 1.00 1.00 C ATOM 498 O ARG A 33 0.083 7.793 6.174 1.00 1.00 O ATOM 499 CB ARG A 33 -2.542 6.713 7.808 1.00 1.00 C ATOM 500 CG ARG A 33 -4.024 6.997 8.062 1.00 1.00 C ATOM 501 CD ARG A 33 -4.210 8.478 8.397 1.00 1.00 C ATOM 502 NE ARG A 33 -5.597 8.744 8.760 1.00 1.00 N ATOM 503 CZ ARG A 33 -6.073 8.403 9.953 1.00 1.00 C ATOM 504 NH1 ARG A 33 -5.294 7.818 10.822 1.00 1.00 N ATOM 505 NH2 ARG A 33 -7.317 8.653 10.257 1.00 1.00 N ATOM 0 H ARG A 33 -3.366 5.405 5.833 1.00 1.00 H new ATOM 0 HA ARG A 33 -2.428 8.120 6.173 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.324 5.661 7.995 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -1.926 7.293 8.495 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -4.611 6.736 7.182 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -4.388 6.379 8.883 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.552 8.757 9.220 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -3.927 9.090 7.540 1.00 1.00 H new ATOM 0 HE ARG A 33 -6.213 9.200 8.086 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -4.321 7.623 10.585 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -5.658 7.556 11.738 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -7.926 9.111 9.579 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -7.681 8.391 11.173 1.00 1.00 H new ATOM 519 N SER A 34 -0.322 5.594 5.934 1.00 1.00 N ATOM 520 CA SER A 34 1.086 5.263 5.739 1.00 1.00 C ATOM 521 C SER A 34 1.296 4.392 4.502 1.00 1.00 C ATOM 522 O SER A 34 2.432 4.077 4.143 1.00 1.00 O ATOM 523 CB SER A 34 1.605 4.527 6.970 1.00 1.00 C ATOM 524 OG SER A 34 2.766 5.185 7.457 1.00 1.00 O ATOM 0 H SER A 34 -0.957 4.797 5.898 1.00 1.00 H new ATOM 0 HA SER A 34 1.634 6.193 5.592 1.00 1.00 H new ATOM 0 HB2 SER A 34 0.837 4.501 7.743 1.00 1.00 H new ATOM 0 HB3 SER A 34 1.838 3.493 6.718 1.00 1.00 H new ATOM 0 HG SER A 34 3.100 4.715 8.249 1.00 1.00 H new ATOM 530 N GLY A 35 0.206 4.002 3.853 1.00 1.00 N ATOM 531 CA GLY A 35 0.302 3.152 2.672 1.00 1.00 C ATOM 532 C GLY A 35 1.525 2.242 2.750 1.00 1.00 C ATOM 533 O GLY A 35 2.646 2.671 2.476 1.00 1.00 O ATOM 0 H GLY A 35 -0.745 4.257 4.120 1.00 1.00 H new ATOM 0 HA2 GLY A 35 -0.600 2.547 2.581 1.00 1.00 H new ATOM 0 HA3 GLY A 35 0.362 3.772 1.777 1.00 1.00 H new ATOM 537 N GLU A 36 1.301 0.985 3.120 1.00 1.00 N ATOM 538 CA GLU A 36 2.393 0.025 3.236 1.00 1.00 C ATOM 539 C GLU A 36 2.244 -1.066 2.181 1.00 1.00 C ATOM 540 O GLU A 36 1.180 -1.669 2.044 1.00 1.00 O ATOM 541 CB GLU A 36 2.403 -0.601 4.634 1.00 1.00 C ATOM 542 CG GLU A 36 2.583 0.498 5.684 1.00 1.00 C ATOM 543 CD GLU A 36 3.952 1.149 5.530 1.00 1.00 C ATOM 544 OE1 GLU A 36 4.808 0.544 4.906 1.00 1.00 O ATOM 545 OE2 GLU A 36 4.126 2.245 6.039 1.00 1.00 O ATOM 0 H GLU A 36 0.379 0.609 3.343 1.00 1.00 H new ATOM 0 HA GLU A 36 3.336 0.548 3.077 1.00 1.00 H new ATOM 0 HB2 GLU A 36 1.471 -1.138 4.810 1.00 1.00 H new ATOM 0 HB3 GLU A 36 3.210 -1.329 4.712 1.00 1.00 H new ATOM 0 HG2 GLU A 36 1.800 1.249 5.574 1.00 1.00 H new ATOM 0 HG3 GLU A 36 2.482 0.076 6.684 1.00 1.00 H new ATOM 552 N CYS A 37 3.313 -1.305 1.429 1.00 1.00 N ATOM 553 CA CYS A 37 3.288 -2.323 0.382 1.00 1.00 C ATOM 554 C CYS A 37 4.100 -3.553 0.782 1.00 1.00 C ATOM 555 O CYS A 37 5.170 -3.440 1.380 1.00 1.00 O ATOM 556 CB CYS A 37 3.859 -1.741 -0.909 1.00 1.00 C ATOM 557 SG CYS A 37 2.572 -0.804 -1.772 1.00 1.00 S ATOM 0 H CYS A 37 4.201 -0.813 1.523 1.00 1.00 H new ATOM 0 HA CYS A 37 2.253 -2.629 0.232 1.00 1.00 H new ATOM 0 HB2 CYS A 37 4.706 -1.093 -0.685 1.00 1.00 H new ATOM 0 HB3 CYS A 37 4.231 -2.542 -1.548 1.00 1.00 H new ATOM 0 HG CYS A 37 1.827 -1.620 -2.458 1.00 1.00 H new ATOM 562 N PHE A 38 3.582 -4.729 0.435 1.00 1.00 N ATOM 563 CA PHE A 38 4.262 -5.979 0.754 1.00 1.00 C ATOM 564 C PHE A 38 4.425 -6.828 -0.501 1.00 1.00 C ATOM 565 O PHE A 38 3.724 -6.627 -1.493 1.00 1.00 O ATOM 566 CB PHE A 38 3.467 -6.763 1.800 1.00 1.00 C ATOM 567 CG PHE A 38 3.348 -5.945 3.062 1.00 1.00 C ATOM 568 CD1 PHE A 38 2.338 -4.985 3.181 1.00 1.00 C ATOM 569 CD2 PHE A 38 4.248 -6.148 4.115 1.00 1.00 C ATOM 570 CE1 PHE A 38 2.228 -4.225 4.351 1.00 1.00 C ATOM 571 CE2 PHE A 38 4.139 -5.389 5.286 1.00 1.00 C ATOM 572 CZ PHE A 38 3.128 -4.428 5.404 1.00 1.00 C ATOM 0 H PHE A 38 2.699 -4.841 -0.064 1.00 1.00 H new ATOM 0 HA PHE A 38 5.247 -5.741 1.156 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.476 -7.002 1.414 1.00 1.00 H new ATOM 0 HB3 PHE A 38 3.963 -7.710 2.014 1.00 1.00 H new ATOM 0 HD1 PHE A 38 1.642 -4.830 2.369 1.00 1.00 H new ATOM 0 HD2 PHE A 38 5.027 -6.891 4.024 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.449 -3.482 4.442 1.00 1.00 H new ATOM 0 HE2 PHE A 38 4.834 -5.545 6.098 1.00 1.00 H new ATOM 0 HZ PHE A 38 3.042 -3.843 6.308 1.00 1.00 H new ATOM 582 N TYR A 39 5.351 -7.779 -0.452 1.00 1.00 N ATOM 583 CA TYR A 39 5.594 -8.653 -1.594 1.00 1.00 C ATOM 584 C TYR A 39 4.860 -9.977 -1.417 1.00 1.00 C ATOM 585 O TYR A 39 4.986 -10.633 -0.383 1.00 1.00 O ATOM 586 CB TYR A 39 7.094 -8.915 -1.744 1.00 1.00 C ATOM 587 CG TYR A 39 7.826 -7.601 -1.869 1.00 1.00 C ATOM 588 CD1 TYR A 39 7.960 -6.765 -0.754 1.00 1.00 C ATOM 589 CD2 TYR A 39 8.369 -7.216 -3.101 1.00 1.00 C ATOM 590 CE1 TYR A 39 8.639 -5.546 -0.869 1.00 1.00 C ATOM 591 CE2 TYR A 39 9.048 -5.997 -3.217 1.00 1.00 C ATOM 592 CZ TYR A 39 9.182 -5.162 -2.101 1.00 1.00 C ATOM 593 OH TYR A 39 9.851 -3.960 -2.216 1.00 1.00 O ATOM 0 H TYR A 39 5.941 -7.964 0.359 1.00 1.00 H new ATOM 0 HA TYR A 39 5.222 -8.159 -2.492 1.00 1.00 H new ATOM 0 HB2 TYR A 39 7.465 -9.469 -0.882 1.00 1.00 H new ATOM 0 HB3 TYR A 39 7.280 -9.532 -2.623 1.00 1.00 H new ATOM 0 HD1 TYR A 39 7.539 -7.061 0.196 1.00 1.00 H new ATOM 0 HD2 TYR A 39 8.264 -7.860 -3.962 1.00 1.00 H new ATOM 0 HE1 TYR A 39 8.744 -4.902 -0.008 1.00 1.00 H new ATOM 0 HE2 TYR A 39 9.468 -5.701 -4.167 1.00 1.00 H new ATOM 0 HH TYR A 39 10.166 -3.848 -3.137 1.00 1.00 H new ATOM 603 N ASP A 40 4.090 -10.363 -2.429 1.00 1.00 N ATOM 604 CA ASP A 40 3.344 -11.614 -2.375 1.00 1.00 C ATOM 605 C ASP A 40 4.020 -12.678 -3.235 1.00 1.00 C ATOM 606 O ASP A 40 5.103 -12.458 -3.774 1.00 1.00 O ATOM 607 CB ASP A 40 1.913 -11.392 -2.868 1.00 1.00 C ATOM 608 CG ASP A 40 1.056 -10.830 -1.739 1.00 1.00 C ATOM 609 OD1 ASP A 40 1.600 -10.136 -0.896 1.00 1.00 O ATOM 610 OD2 ASP A 40 -0.133 -11.103 -1.733 1.00 1.00 O ATOM 0 H ASP A 40 3.967 -9.831 -3.291 1.00 1.00 H new ATOM 0 HA ASP A 40 3.322 -11.957 -1.341 1.00 1.00 H new ATOM 0 HB2 ASP A 40 1.913 -10.704 -3.713 1.00 1.00 H new ATOM 0 HB3 ASP A 40 1.491 -12.332 -3.223 1.00 1.00 H new ATOM 615 N GLU A 41 3.370 -13.832 -3.359 1.00 1.00 N ATOM 616 CA GLU A 41 3.920 -14.925 -4.152 1.00 1.00 C ATOM 617 C GLU A 41 3.962 -14.543 -5.629 1.00 1.00 C ATOM 618 O GLU A 41 4.821 -15.011 -6.377 1.00 1.00 O ATOM 619 CB GLU A 41 3.067 -16.182 -3.972 1.00 1.00 C ATOM 620 CG GLU A 41 3.109 -16.624 -2.509 1.00 1.00 C ATOM 621 CD GLU A 41 4.522 -17.066 -2.140 1.00 1.00 C ATOM 622 OE1 GLU A 41 5.296 -17.328 -3.045 1.00 1.00 O ATOM 623 OE2 GLU A 41 4.809 -17.134 -0.955 1.00 1.00 O ATOM 0 H GLU A 41 2.469 -14.033 -2.924 1.00 1.00 H new ATOM 0 HA GLU A 41 4.935 -15.124 -3.809 1.00 1.00 H new ATOM 0 HB2 GLU A 41 2.039 -15.982 -4.273 1.00 1.00 H new ATOM 0 HB3 GLU A 41 3.438 -16.981 -4.615 1.00 1.00 H new ATOM 0 HG2 GLU A 41 2.795 -15.804 -1.863 1.00 1.00 H new ATOM 0 HG3 GLU A 41 2.409 -17.443 -2.347 1.00 1.00 H new ATOM 630 N LYS A 42 3.027 -13.692 -6.041 1.00 1.00 N ATOM 631 CA LYS A 42 2.967 -13.251 -7.431 1.00 1.00 C ATOM 632 C LYS A 42 4.052 -12.216 -7.712 1.00 1.00 C ATOM 633 O LYS A 42 4.092 -11.623 -8.791 1.00 1.00 O ATOM 634 CB LYS A 42 1.596 -12.641 -7.726 1.00 1.00 C ATOM 635 CG LYS A 42 0.499 -13.641 -7.358 1.00 1.00 C ATOM 636 CD LYS A 42 -0.864 -12.949 -7.421 1.00 1.00 C ATOM 637 CE LYS A 42 -1.111 -12.435 -8.840 1.00 1.00 C ATOM 638 NZ LYS A 42 -0.468 -11.101 -9.006 1.00 1.00 N ATOM 0 H LYS A 42 2.306 -13.297 -5.438 1.00 1.00 H new ATOM 0 HA LYS A 42 3.128 -14.117 -8.073 1.00 1.00 H new ATOM 0 HB2 LYS A 42 1.467 -11.719 -7.158 1.00 1.00 H new ATOM 0 HB3 LYS A 42 1.523 -12.378 -8.781 1.00 1.00 H new ATOM 0 HG2 LYS A 42 0.520 -14.489 -8.043 1.00 1.00 H new ATOM 0 HG3 LYS A 42 0.673 -14.035 -6.357 1.00 1.00 H new ATOM 0 HD2 LYS A 42 -1.651 -13.646 -7.133 1.00 1.00 H new ATOM 0 HD3 LYS A 42 -0.896 -12.121 -6.712 1.00 1.00 H new ATOM 0 HE2 LYS A 42 -0.707 -13.138 -9.568 1.00 1.00 H new ATOM 0 HE3 LYS A 42 -2.182 -12.360 -9.030 1.00 1.00 H new ATOM 0 HZ1 LYS A 42 -1.173 -10.416 -9.345 1.00 1.00 H new ATOM 0 HZ2 LYS A 42 -0.088 -10.783 -8.092 1.00 1.00 H new ATOM 0 HZ3 LYS A 42 0.306 -11.172 -9.697 1.00 1.00 H new ATOM 652 N ARG A 43 4.926 -12.001 -6.736 1.00 1.00 N ATOM 653 CA ARG A 43 6.001 -11.028 -6.886 1.00 1.00 C ATOM 654 C ARG A 43 5.429 -9.636 -7.129 1.00 1.00 C ATOM 655 O ARG A 43 6.145 -8.719 -7.531 1.00 1.00 O ATOM 656 CB ARG A 43 6.910 -11.424 -8.054 1.00 1.00 C ATOM 657 CG ARG A 43 7.336 -12.885 -7.895 1.00 1.00 C ATOM 658 CD ARG A 43 7.902 -13.400 -9.219 1.00 1.00 C ATOM 659 NE ARG A 43 6.919 -13.237 -10.285 1.00 1.00 N ATOM 660 CZ ARG A 43 7.141 -13.719 -11.505 1.00 1.00 C ATOM 661 NH1 ARG A 43 8.251 -14.354 -11.764 1.00 1.00 N ATOM 662 NH2 ARG A 43 6.248 -13.560 -12.443 1.00 1.00 N ATOM 0 H ARG A 43 4.912 -12.484 -5.838 1.00 1.00 H new ATOM 0 HA ARG A 43 6.585 -11.014 -5.966 1.00 1.00 H new ATOM 0 HB2 ARG A 43 6.385 -11.288 -9.000 1.00 1.00 H new ATOM 0 HB3 ARG A 43 7.788 -10.779 -8.081 1.00 1.00 H new ATOM 0 HG2 ARG A 43 8.086 -12.972 -7.109 1.00 1.00 H new ATOM 0 HG3 ARG A 43 6.483 -13.492 -7.591 1.00 1.00 H new ATOM 0 HD2 ARG A 43 8.814 -12.857 -9.469 1.00 1.00 H new ATOM 0 HD3 ARG A 43 8.173 -14.451 -9.122 1.00 1.00 H new ATOM 0 HE ARG A 43 6.047 -12.745 -10.091 1.00 1.00 H new ATOM 0 HH11 ARG A 43 8.949 -14.481 -11.031 1.00 1.00 H new ATOM 0 HH12 ARG A 43 8.421 -14.723 -12.699 1.00 1.00 H new ATOM 0 HH21 ARG A 43 5.379 -13.066 -12.241 1.00 1.00 H new ATOM 0 HH22 ARG A 43 6.419 -13.930 -13.378 1.00 1.00 H new ATOM 676 N ASN A 44 4.132 -9.487 -6.878 1.00 1.00 N ATOM 677 CA ASN A 44 3.470 -8.200 -7.057 1.00 1.00 C ATOM 678 C ASN A 44 3.446 -7.433 -5.738 1.00 1.00 C ATOM 679 O ASN A 44 3.416 -8.031 -4.664 1.00 1.00 O ATOM 680 CB ASN A 44 2.037 -8.411 -7.556 1.00 1.00 C ATOM 681 CG ASN A 44 1.827 -7.660 -8.866 1.00 1.00 C ATOM 682 OD1 ASN A 44 2.704 -7.658 -9.731 1.00 1.00 O ATOM 683 ND2 ASN A 44 0.709 -7.016 -9.067 1.00 1.00 N ATOM 0 H ASN A 44 3.522 -10.237 -6.552 1.00 1.00 H new ATOM 0 HA ASN A 44 4.025 -7.622 -7.796 1.00 1.00 H new ATOM 0 HB2 ASN A 44 1.846 -9.474 -7.702 1.00 1.00 H new ATOM 0 HB3 ASN A 44 1.327 -8.060 -6.808 1.00 1.00 H new ATOM 0 HD21 ASN A 44 0.561 -6.511 -9.941 1.00 1.00 H new ATOM 0 HD22 ASN A 44 -0.017 -7.018 -8.350 1.00 1.00 H new ATOM 690 N LEU A 45 3.465 -6.108 -5.829 1.00 1.00 N ATOM 691 CA LEU A 45 3.450 -5.271 -4.635 1.00 1.00 C ATOM 692 C LEU A 45 2.016 -5.003 -4.181 1.00 1.00 C ATOM 693 O LEU A 45 1.306 -4.195 -4.779 1.00 1.00 O ATOM 694 CB LEU A 45 4.155 -3.944 -4.921 1.00 1.00 C ATOM 695 CG LEU A 45 5.502 -4.216 -5.593 1.00 1.00 C ATOM 696 CD1 LEU A 45 6.177 -2.889 -5.944 1.00 1.00 C ATOM 697 CD2 LEU A 45 6.399 -5.004 -4.633 1.00 1.00 C ATOM 0 H LEU A 45 3.491 -5.594 -6.709 1.00 1.00 H new ATOM 0 HA LEU A 45 3.975 -5.798 -3.839 1.00 1.00 H new ATOM 0 HB2 LEU A 45 3.534 -3.322 -5.566 1.00 1.00 H new ATOM 0 HB3 LEU A 45 4.304 -3.392 -3.993 1.00 1.00 H new ATOM 0 HG LEU A 45 5.343 -4.794 -6.503 1.00 1.00 H new ATOM 0 HD11 LEU A 45 7.137 -3.084 -6.423 1.00 1.00 H new ATOM 0 HD12 LEU A 45 5.540 -2.326 -6.625 1.00 1.00 H new ATOM 0 HD13 LEU A 45 6.337 -2.310 -5.034 1.00 1.00 H new ATOM 0 HD21 LEU A 45 7.360 -5.199 -5.110 1.00 1.00 H new ATOM 0 HD22 LEU A 45 6.556 -4.424 -3.724 1.00 1.00 H new ATOM 0 HD23 LEU A 45 5.920 -5.950 -4.382 1.00 1.00 H new ATOM 709 N GLN A 46 1.600 -5.689 -3.121 1.00 1.00 N ATOM 710 CA GLN A 46 0.249 -5.524 -2.598 1.00 1.00 C ATOM 711 C GLN A 46 0.160 -4.274 -1.726 1.00 1.00 C ATOM 712 O GLN A 46 0.761 -4.209 -0.654 1.00 1.00 O ATOM 713 CB GLN A 46 -0.148 -6.754 -1.778 1.00 1.00 C ATOM 714 CG GLN A 46 -0.364 -7.943 -2.716 1.00 1.00 C ATOM 715 CD GLN A 46 -1.579 -7.693 -3.603 1.00 1.00 C ATOM 716 OE1 GLN A 46 -2.617 -7.240 -3.122 1.00 1.00 O ATOM 717 NE2 GLN A 46 -1.511 -7.963 -4.878 1.00 1.00 N ATOM 0 H GLN A 46 2.175 -6.360 -2.611 1.00 1.00 H new ATOM 0 HA GLN A 46 -0.436 -5.414 -3.439 1.00 1.00 H new ATOM 0 HB2 GLN A 46 0.630 -6.987 -1.051 1.00 1.00 H new ATOM 0 HB3 GLN A 46 -1.059 -6.551 -1.215 1.00 1.00 H new ATOM 0 HG2 GLN A 46 0.522 -8.096 -3.333 1.00 1.00 H new ATOM 0 HG3 GLN A 46 -0.509 -8.854 -2.135 1.00 1.00 H new ATOM 0 HE21 GLN A 46 -0.649 -8.338 -5.275 1.00 1.00 H new ATOM 0 HE22 GLN A 46 -2.319 -7.799 -5.478 1.00 1.00 H new ATOM 726 N CYS A 47 -0.593 -3.285 -2.196 1.00 1.00 N ATOM 727 CA CYS A 47 -0.752 -2.038 -1.456 1.00 1.00 C ATOM 728 C CYS A 47 -1.786 -2.197 -0.343 1.00 1.00 C ATOM 729 O CYS A 47 -2.987 -2.245 -0.602 1.00 1.00 O ATOM 730 CB CYS A 47 -1.191 -0.922 -2.405 1.00 1.00 C ATOM 731 SG CYS A 47 0.141 -0.572 -3.581 1.00 1.00 S ATOM 0 H CYS A 47 -1.100 -3.322 -3.080 1.00 1.00 H new ATOM 0 HA CYS A 47 0.208 -1.781 -1.008 1.00 1.00 H new ATOM 0 HB2 CYS A 47 -2.094 -1.218 -2.939 1.00 1.00 H new ATOM 0 HB3 CYS A 47 -1.436 -0.024 -1.839 1.00 1.00 H new ATOM 0 HG CYS A 47 1.237 -0.314 -2.931 1.00 1.00 H new ATOM 736 N ILE A 48 -1.308 -2.273 0.895 1.00 1.00 N ATOM 737 CA ILE A 48 -2.201 -2.417 2.039 1.00 1.00 C ATOM 738 C ILE A 48 -2.305 -1.103 2.807 1.00 1.00 C ATOM 739 O ILE A 48 -1.409 -0.750 3.575 1.00 1.00 O ATOM 740 CB ILE A 48 -1.686 -3.514 2.973 1.00 1.00 C ATOM 741 CG1 ILE A 48 -1.512 -4.814 2.186 1.00 1.00 C ATOM 742 CG2 ILE A 48 -2.693 -3.735 4.103 1.00 1.00 C ATOM 743 CD1 ILE A 48 -0.931 -5.892 3.102 1.00 1.00 C ATOM 0 H ILE A 48 -0.316 -2.238 1.131 1.00 1.00 H new ATOM 0 HA ILE A 48 -3.189 -2.690 1.669 1.00 1.00 H new ATOM 0 HB ILE A 48 -0.727 -3.212 3.393 1.00 1.00 H new ATOM 0 HG12 ILE A 48 -2.472 -5.141 1.786 1.00 1.00 H new ATOM 0 HG13 ILE A 48 -0.851 -4.650 1.335 1.00 1.00 H new ATOM 0 HG21 ILE A 48 -2.327 -4.516 4.769 1.00 1.00 H new ATOM 0 HG22 ILE A 48 -2.819 -2.809 4.664 1.00 1.00 H new ATOM 0 HG23 ILE A 48 -3.652 -4.037 3.682 1.00 1.00 H new ATOM 0 HD11 ILE A 48 -0.807 -6.818 2.541 1.00 1.00 H new ATOM 0 HD12 ILE A 48 0.037 -5.565 3.480 1.00 1.00 H new ATOM 0 HD13 ILE A 48 -1.609 -6.062 3.939 1.00 1.00 H new ATOM 755 N CYS A 49 -3.403 -0.385 2.597 1.00 1.00 N ATOM 756 CA CYS A 49 -3.614 0.888 3.279 1.00 1.00 C ATOM 757 C CYS A 49 -3.890 0.661 4.763 1.00 1.00 C ATOM 758 O CYS A 49 -4.730 -0.162 5.131 1.00 1.00 O ATOM 759 CB CYS A 49 -4.793 1.628 2.648 1.00 1.00 C ATOM 760 SG CYS A 49 -4.476 1.880 0.884 1.00 1.00 S ATOM 0 H CYS A 49 -4.156 -0.659 1.965 1.00 1.00 H new ATOM 0 HA CYS A 49 -2.710 1.489 3.176 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -5.710 1.055 2.785 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -4.940 2.588 3.142 1.00 1.00 H new ATOM 0 HG CYS A 49 -5.463 1.394 0.192 1.00 1.00 H new ATOM 765 N ASP A 50 -3.174 1.393 5.611 1.00 1.00 N ATOM 766 CA ASP A 50 -3.344 1.259 7.056 1.00 1.00 C ATOM 767 C ASP A 50 -4.017 2.491 7.649 1.00 1.00 C ATOM 768 O ASP A 50 -3.731 3.618 7.246 1.00 1.00 O ATOM 769 CB ASP A 50 -1.985 1.074 7.729 1.00 1.00 C ATOM 770 CG ASP A 50 -1.217 2.392 7.694 1.00 1.00 C ATOM 771 OD1 ASP A 50 -1.848 3.427 7.836 1.00 1.00 O ATOM 772 OD2 ASP A 50 -0.008 2.348 7.533 1.00 1.00 O ATOM 0 H ASP A 50 -2.476 2.080 5.327 1.00 1.00 H new ATOM 0 HA ASP A 50 -3.975 0.388 7.234 1.00 1.00 H new ATOM 0 HB2 ASP A 50 -2.119 0.746 8.760 1.00 1.00 H new ATOM 0 HB3 ASP A 50 -1.417 0.296 7.219 1.00 1.00 H new ATOM 777 N TYR A 51 -4.898 2.271 8.619 1.00 1.00 N ATOM 778 CA TYR A 51 -5.570 3.380 9.289 1.00 1.00 C ATOM 779 C TYR A 51 -5.075 3.507 10.722 1.00 1.00 C ATOM 780 O TYR A 51 -5.565 2.822 11.618 1.00 1.00 O ATOM 781 CB TYR A 51 -7.087 3.171 9.303 1.00 1.00 C ATOM 782 CG TYR A 51 -7.648 3.384 7.920 1.00 1.00 C ATOM 783 CD1 TYR A 51 -7.258 2.545 6.873 1.00 1.00 C ATOM 784 CD2 TYR A 51 -8.563 4.418 7.686 1.00 1.00 C ATOM 785 CE1 TYR A 51 -7.782 2.737 5.589 1.00 1.00 C ATOM 786 CE2 TYR A 51 -9.088 4.612 6.402 1.00 1.00 C ATOM 787 CZ TYR A 51 -8.697 3.770 5.354 1.00 1.00 C ATOM 788 OH TYR A 51 -9.214 3.960 4.089 1.00 1.00 O ATOM 0 H TYR A 51 -5.162 1.345 8.957 1.00 1.00 H new ATOM 0 HA TYR A 51 -5.340 4.292 8.737 1.00 1.00 H new ATOM 0 HB2 TYR A 51 -7.321 2.164 9.648 1.00 1.00 H new ATOM 0 HB3 TYR A 51 -7.552 3.864 10.004 1.00 1.00 H new ATOM 0 HD1 TYR A 51 -6.552 1.748 7.054 1.00 1.00 H new ATOM 0 HD2 TYR A 51 -8.864 5.066 8.496 1.00 1.00 H new ATOM 0 HE1 TYR A 51 -7.480 2.088 4.780 1.00 1.00 H new ATOM 0 HE2 TYR A 51 -9.793 5.410 6.221 1.00 1.00 H new ATOM 0 HH TYR A 51 -9.835 4.718 4.100 1.00 1.00 H new ATOM 798 N CYS A 52 -4.107 4.390 10.935 1.00 1.00 N ATOM 799 CA CYS A 52 -3.567 4.607 12.273 1.00 1.00 C ATOM 800 C CYS A 52 -2.633 3.475 12.696 1.00 1.00 C ATOM 801 O CYS A 52 -1.422 3.669 12.815 1.00 1.00 O ATOM 802 CB CYS A 52 -4.717 4.719 13.272 1.00 1.00 C ATOM 803 SG CYS A 52 -6.097 5.601 12.501 1.00 1.00 S ATOM 0 H CYS A 52 -3.682 4.963 10.206 1.00 1.00 H new ATOM 0 HA CYS A 52 -2.988 5.531 12.257 1.00 1.00 H new ATOM 0 HB2 CYS A 52 -5.037 3.726 13.589 1.00 1.00 H new ATOM 0 HB3 CYS A 52 -4.387 5.248 14.166 1.00 1.00 H new ATOM 0 HG CYS A 52 -6.375 6.664 13.195 1.00 1.00 H new ATOM 808 N GLU A 53 -3.200 2.298 12.941 1.00 1.00 N ATOM 809 CA GLU A 53 -2.401 1.149 13.359 1.00 1.00 C ATOM 810 C GLU A 53 -1.484 0.683 12.232 1.00 1.00 C ATOM 811 O GLU A 53 -1.905 0.577 11.081 1.00 1.00 O ATOM 812 CB GLU A 53 -3.319 -0.001 13.781 1.00 1.00 C ATOM 813 CG GLU A 53 -4.197 0.450 14.950 1.00 1.00 C ATOM 814 CD GLU A 53 -3.334 0.726 16.175 1.00 1.00 C ATOM 815 OE1 GLU A 53 -2.208 0.256 16.201 1.00 1.00 O ATOM 816 OE2 GLU A 53 -3.810 1.404 17.071 1.00 1.00 O ATOM 0 H GLU A 53 -4.200 2.114 12.859 1.00 1.00 H new ATOM 0 HA GLU A 53 -1.785 1.454 14.205 1.00 1.00 H new ATOM 0 HB2 GLU A 53 -3.942 -0.309 12.942 1.00 1.00 H new ATOM 0 HB3 GLU A 53 -2.725 -0.867 14.072 1.00 1.00 H new ATOM 0 HG2 GLU A 53 -4.750 1.348 14.675 1.00 1.00 H new ATOM 0 HG3 GLU A 53 -4.934 -0.320 15.180 1.00 1.00 H new