USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 403 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 -127:sc= 2.39 USER MOD Set 1.2: A 22 CYS SG : rot -54:sc= -4.92! USER MOD Set 1.3: A 37 CYS SG : rot 157:sc= -0.706! USER MOD Set 1.4: A 47 CYS SG : rot -89:sc= 0.18 USER MOD Set 2.1: A 34 SER OG : rot -178:sc= 0.119 USER MOD Set 2.2: A 54 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 26 CYS SG : rot 91:sc= -0.634! USER MOD Set 3.2: A 49 CYS SG : rot 127:sc= -0.661 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 CYS SG : rot -126:sc= -0.98 USER MOD Single : A 5 LYS NZ :NH3+ -146:sc= -4.48! (180deg=-8.51!) USER MOD Single : A 6 LYS NZ :NH3+ -127:sc= -1.76! (180deg=-2.86!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -4! C(o=-4!,f=-9.1!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc=-0.00117 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -1.63 X(o=-1.6,f=-1.7!) USER MOD Single : A 20 ASN : amide:sc= -0.0123 K(o=-0.012,f=-0.69) USER MOD Single : A 21 GLN : amide:sc= -0.168 K(o=-0.17,f=-0.79) USER MOD Single : A 23 ASN : amide:sc= -6.48! C(o=-6.5!,f=-22!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 153:sc= -0.315 (180deg=-1.12) USER MOD Single : A 30 LYS NZ :NH3+ -106:sc= -2.43! (180deg=-3.54!) USER MOD Single : A 31 HIS :FLIP no HD1:sc= -0.292 F(o=-0.82,f=-0.29) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 160:sc= -1.48! (180deg=-2.15!) USER MOD Single : A 44 ASN : amide:sc= -1.22 X(o=-1.2,f=-0.87) USER MOD Single : A 46 GLN : amide:sc= -2.12! C(o=-2.1!,f=-3!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 CYS SG : rot 180:sc= -1.51! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -6.460 -6.149 12.203 1.00 1.00 N ATOM 2 CA ASP A 2 -6.428 -6.000 10.752 1.00 1.00 C ATOM 3 C ASP A 2 -7.402 -4.915 10.303 1.00 1.00 C ATOM 4 O ASP A 2 -7.402 -4.510 9.140 1.00 1.00 O ATOM 5 CB ASP A 2 -6.793 -7.325 10.081 1.00 1.00 C ATOM 6 CG ASP A 2 -8.208 -7.735 10.473 1.00 1.00 C ATOM 7 OD1 ASP A 2 -8.902 -6.916 11.052 1.00 1.00 O ATOM 8 OD2 ASP A 2 -8.577 -8.862 10.187 1.00 1.00 O ATOM 0 HA ASP A 2 -5.419 -5.711 10.458 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -6.721 -7.226 8.998 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -6.086 -8.099 10.378 1.00 1.00 H new ATOM 13 N LYS A 3 -8.230 -4.449 11.232 1.00 1.00 N ATOM 14 CA LYS A 3 -9.205 -3.411 10.919 1.00 1.00 C ATOM 15 C LYS A 3 -8.508 -2.166 10.381 1.00 1.00 C ATOM 16 O LYS A 3 -9.028 -1.486 9.497 1.00 1.00 O ATOM 17 CB LYS A 3 -10.004 -3.051 12.173 1.00 1.00 C ATOM 18 CG LYS A 3 -10.821 -4.263 12.625 1.00 1.00 C ATOM 19 CD LYS A 3 -11.707 -3.870 13.808 1.00 1.00 C ATOM 20 CE LYS A 3 -12.426 -5.110 14.342 1.00 1.00 C ATOM 21 NZ LYS A 3 -13.176 -4.755 15.579 1.00 1.00 N ATOM 0 H LYS A 3 -8.246 -4.770 12.200 1.00 1.00 H new ATOM 0 HA LYS A 3 -9.882 -3.792 10.155 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -9.329 -2.737 12.969 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -10.666 -2.210 11.966 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -11.436 -4.628 11.802 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -10.155 -5.077 12.911 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -11.102 -3.420 14.595 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -12.435 -3.120 13.498 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -13.110 -5.500 13.588 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -11.704 -5.898 14.555 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -13.665 -5.598 15.942 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -12.513 -4.403 16.298 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -13.875 -4.016 15.361 1.00 1.00 H new ATOM 35 N CYS A 4 -7.329 -1.875 10.921 1.00 1.00 N ATOM 36 CA CYS A 4 -6.569 -0.708 10.486 1.00 1.00 C ATOM 37 C CYS A 4 -5.822 -1.008 9.191 1.00 1.00 C ATOM 38 O CYS A 4 -4.917 -0.272 8.800 1.00 1.00 O ATOM 39 CB CYS A 4 -5.569 -0.305 11.571 1.00 1.00 C ATOM 40 SG CYS A 4 -6.356 -0.425 13.196 1.00 1.00 S ATOM 0 H CYS A 4 -6.882 -2.425 11.654 1.00 1.00 H new ATOM 0 HA CYS A 4 -7.265 0.112 10.309 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -4.693 -0.953 11.531 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -5.221 0.713 11.399 1.00 1.00 H new ATOM 0 HG CYS A 4 -6.233 0.707 13.823 1.00 1.00 H new ATOM 45 N LYS A 5 -6.207 -2.096 8.531 1.00 1.00 N ATOM 46 CA LYS A 5 -5.563 -2.486 7.280 1.00 1.00 C ATOM 47 C LYS A 5 -6.596 -2.779 6.195 1.00 1.00 C ATOM 48 O LYS A 5 -7.619 -3.414 6.452 1.00 1.00 O ATOM 49 CB LYS A 5 -4.702 -3.731 7.498 1.00 1.00 C ATOM 50 CG LYS A 5 -3.709 -3.482 8.632 1.00 1.00 C ATOM 51 CD LYS A 5 -2.631 -2.502 8.163 1.00 1.00 C ATOM 52 CE LYS A 5 -1.434 -2.567 9.114 1.00 1.00 C ATOM 53 NZ LYS A 5 -0.345 -1.688 8.601 1.00 1.00 N ATOM 0 H LYS A 5 -6.955 -2.719 8.837 1.00 1.00 H new ATOM 0 HA LYS A 5 -4.938 -1.654 6.955 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -5.336 -4.585 7.738 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -4.167 -3.979 6.582 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -4.228 -3.079 9.502 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -3.251 -4.422 8.941 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -2.317 -2.748 7.149 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -3.032 -1.489 8.135 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -1.732 -2.250 10.113 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -1.078 -3.594 9.198 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 0.578 -2.109 8.829 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -0.435 -1.590 7.570 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -0.417 -0.751 9.046 1.00 1.00 H new ATOM 67 N LYS A 6 -6.312 -2.325 4.979 1.00 1.00 N ATOM 68 CA LYS A 6 -7.209 -2.560 3.854 1.00 1.00 C ATOM 69 C LYS A 6 -6.395 -2.688 2.572 1.00 1.00 C ATOM 70 O LYS A 6 -5.636 -1.789 2.215 1.00 1.00 O ATOM 71 CB LYS A 6 -8.215 -1.411 3.723 1.00 1.00 C ATOM 72 CG LYS A 6 -9.191 -1.453 4.903 1.00 1.00 C ATOM 73 CD LYS A 6 -10.390 -0.553 4.609 1.00 1.00 C ATOM 74 CE LYS A 6 -9.989 0.910 4.805 1.00 1.00 C ATOM 75 NZ LYS A 6 -9.481 1.103 6.192 1.00 1.00 N ATOM 0 H LYS A 6 -5.472 -1.795 4.748 1.00 1.00 H new ATOM 0 HA LYS A 6 -7.760 -3.484 4.027 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -7.692 -0.455 3.703 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -8.760 -1.495 2.783 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -9.525 -2.476 5.075 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -8.691 -1.123 5.814 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -10.736 -0.713 3.588 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -11.219 -0.806 5.270 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -9.221 1.188 4.083 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -10.845 1.560 4.626 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -9.995 1.886 6.644 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -9.627 0.231 6.740 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -8.466 1.327 6.162 1.00 1.00 H new ATOM 89 N VAL A 7 -6.545 -3.821 1.895 1.00 1.00 N ATOM 90 CA VAL A 7 -5.810 -4.065 0.658 1.00 1.00 C ATOM 91 C VAL A 7 -6.522 -3.450 -0.544 1.00 1.00 C ATOM 92 O VAL A 7 -7.742 -3.555 -0.682 1.00 1.00 O ATOM 93 CB VAL A 7 -5.652 -5.569 0.439 1.00 1.00 C ATOM 94 CG1 VAL A 7 -7.018 -6.189 0.142 1.00 1.00 C ATOM 95 CG2 VAL A 7 -4.714 -5.814 -0.745 1.00 1.00 C ATOM 0 H VAL A 7 -7.164 -4.580 2.179 1.00 1.00 H new ATOM 0 HA VAL A 7 -4.830 -3.597 0.752 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.234 -6.025 1.337 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.904 -7.262 -0.014 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -7.688 -6.014 0.984 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.437 -5.734 -0.756 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -4.600 -6.886 -0.903 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -5.133 -5.358 -1.642 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -3.740 -5.373 -0.535 1.00 1.00 H new ATOM 105 N TYR A 8 -5.745 -2.817 -1.419 1.00 1.00 N ATOM 106 CA TYR A 8 -6.301 -2.190 -2.612 1.00 1.00 C ATOM 107 C TYR A 8 -5.749 -2.857 -3.867 1.00 1.00 C ATOM 108 O TYR A 8 -4.776 -2.385 -4.456 1.00 1.00 O ATOM 109 CB TYR A 8 -5.962 -0.698 -2.632 1.00 1.00 C ATOM 110 CG TYR A 8 -6.957 0.054 -1.782 1.00 1.00 C ATOM 111 CD1 TYR A 8 -8.138 0.546 -2.353 1.00 1.00 C ATOM 112 CD2 TYR A 8 -6.702 0.259 -0.420 1.00 1.00 C ATOM 113 CE1 TYR A 8 -9.061 1.241 -1.564 1.00 1.00 C ATOM 114 CE2 TYR A 8 -7.626 0.955 0.369 1.00 1.00 C ATOM 115 CZ TYR A 8 -8.806 1.445 -0.203 1.00 1.00 C ATOM 116 OH TYR A 8 -9.716 2.132 0.575 1.00 1.00 O ATOM 0 H TYR A 8 -4.734 -2.725 -1.324 1.00 1.00 H new ATOM 0 HA TYR A 8 -7.384 -2.311 -2.592 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -4.952 -0.538 -2.256 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -5.984 -0.323 -3.655 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -8.336 0.389 -3.403 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -5.792 -0.120 0.022 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -9.971 1.620 -2.005 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -7.428 1.114 1.419 1.00 1.00 H new ATOM 0 HH TYR A 8 -9.386 2.184 1.496 1.00 1.00 H new ATOM 126 N GLU A 9 -6.374 -3.960 -4.267 1.00 1.00 N ATOM 127 CA GLU A 9 -5.946 -4.678 -5.462 1.00 1.00 C ATOM 128 C GLU A 9 -6.156 -3.819 -6.701 1.00 1.00 C ATOM 129 O GLU A 9 -6.868 -2.816 -6.662 1.00 1.00 O ATOM 130 CB GLU A 9 -6.732 -5.982 -5.599 1.00 1.00 C ATOM 131 CG GLU A 9 -6.558 -6.815 -4.328 1.00 1.00 C ATOM 132 CD GLU A 9 -5.107 -7.261 -4.191 1.00 1.00 C ATOM 133 OE1 GLU A 9 -4.392 -7.196 -5.177 1.00 1.00 O ATOM 134 OE2 GLU A 9 -4.731 -7.661 -3.101 1.00 1.00 O ATOM 0 H GLU A 9 -7.172 -4.373 -3.785 1.00 1.00 H new ATOM 0 HA GLU A 9 -4.884 -4.907 -5.368 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -7.788 -5.768 -5.765 1.00 1.00 H new ATOM 0 HB3 GLU A 9 -6.380 -6.542 -6.465 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -6.851 -6.229 -3.457 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -7.213 -7.686 -4.362 1.00 1.00 H new ATOM 141 N ASN A 10 -5.536 -4.223 -7.803 1.00 1.00 N ATOM 142 CA ASN A 10 -5.672 -3.488 -9.051 1.00 1.00 C ATOM 143 C ASN A 10 -4.804 -2.240 -9.013 1.00 1.00 C ATOM 144 O ASN A 10 -4.801 -1.449 -9.957 1.00 1.00 O ATOM 145 CB ASN A 10 -7.134 -3.092 -9.275 1.00 1.00 C ATOM 146 CG ASN A 10 -8.057 -4.199 -8.778 1.00 1.00 C ATOM 147 OD1 ASN A 10 -7.593 -5.279 -8.414 1.00 1.00 O ATOM 148 ND2 ASN A 10 -9.345 -3.992 -8.738 1.00 1.00 N ATOM 0 H ASN A 10 -4.939 -5.049 -7.857 1.00 1.00 H new ATOM 0 HA ASN A 10 -5.348 -4.128 -9.872 1.00 1.00 H new ATOM 0 HB2 ASN A 10 -7.352 -2.162 -8.749 1.00 1.00 H new ATOM 0 HB3 ASN A 10 -7.311 -2.908 -10.335 1.00 1.00 H new ATOM 0 HD21 ASN A 10 -9.969 -4.726 -8.404 1.00 1.00 H new ATOM 0 HD22 ASN A 10 -9.727 -3.096 -9.040 1.00 1.00 H new ATOM 155 N TYR A 11 -4.075 -2.058 -7.913 1.00 1.00 N ATOM 156 CA TYR A 11 -3.208 -0.891 -7.797 1.00 1.00 C ATOM 157 C TYR A 11 -1.721 -1.254 -7.724 1.00 1.00 C ATOM 158 O TYR A 11 -0.864 -0.408 -7.974 1.00 1.00 O ATOM 159 CB TYR A 11 -3.596 -0.084 -6.552 1.00 1.00 C ATOM 160 CG TYR A 11 -4.754 0.829 -6.888 1.00 1.00 C ATOM 161 CD1 TYR A 11 -4.512 2.121 -7.372 1.00 1.00 C ATOM 162 CD2 TYR A 11 -6.071 0.382 -6.716 1.00 1.00 C ATOM 163 CE1 TYR A 11 -5.586 2.966 -7.681 1.00 1.00 C ATOM 164 CE2 TYR A 11 -7.144 1.226 -7.026 1.00 1.00 C ATOM 165 CZ TYR A 11 -6.901 2.518 -7.507 1.00 1.00 C ATOM 166 OH TYR A 11 -7.958 3.352 -7.813 1.00 1.00 O ATOM 0 H TYR A 11 -4.067 -2.686 -7.110 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.350 -0.299 -8.701 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -3.872 -0.757 -5.740 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.745 0.502 -6.205 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -3.497 2.466 -7.507 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -6.258 -0.614 -6.344 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -5.400 3.963 -8.053 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -8.159 0.881 -6.894 1.00 1.00 H new ATOM 0 HH TYR A 11 -8.803 2.888 -7.637 1.00 1.00 H new ATOM 176 N PRO A 12 -1.394 -2.484 -7.419 1.00 1.00 N ATOM 177 CA PRO A 12 0.013 -2.954 -7.331 1.00 1.00 C ATOM 178 C PRO A 12 0.807 -2.428 -8.523 1.00 1.00 C ATOM 179 O PRO A 12 0.504 -2.763 -9.668 1.00 1.00 O ATOM 180 CB PRO A 12 -0.114 -4.490 -7.380 1.00 1.00 C ATOM 181 CG PRO A 12 -1.463 -4.811 -6.794 1.00 1.00 C ATOM 182 CD PRO A 12 -2.361 -3.613 -7.109 1.00 1.00 C ATOM 0 HA PRO A 12 0.534 -2.611 -6.437 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -0.036 -4.856 -8.404 1.00 1.00 H new ATOM 0 HB3 PRO A 12 0.683 -4.966 -6.809 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -1.868 -5.726 -7.227 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -1.392 -4.972 -5.718 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -3.015 -3.819 -7.956 1.00 1.00 H new ATOM 0 HD3 PRO A 12 -3.003 -3.365 -6.264 1.00 1.00 H new ATOM 190 N VAL A 13 1.798 -1.583 -8.260 1.00 1.00 N ATOM 191 CA VAL A 13 2.585 -1.001 -9.344 1.00 1.00 C ATOM 192 C VAL A 13 4.071 -0.990 -9.011 1.00 1.00 C ATOM 193 O VAL A 13 4.457 -0.874 -7.848 1.00 1.00 O ATOM 194 CB VAL A 13 2.126 0.435 -9.590 1.00 1.00 C ATOM 195 CG1 VAL A 13 2.351 1.275 -8.333 1.00 1.00 C ATOM 196 CG2 VAL A 13 2.917 1.033 -10.754 1.00 1.00 C ATOM 0 H VAL A 13 2.073 -1.289 -7.323 1.00 1.00 H new ATOM 0 HA VAL A 13 2.433 -1.612 -10.234 1.00 1.00 H new ATOM 0 HB VAL A 13 1.064 0.434 -9.835 1.00 1.00 H new ATOM 0 HG11 VAL A 13 2.022 2.298 -8.515 1.00 1.00 H new ATOM 0 HG12 VAL A 13 1.781 0.852 -7.506 1.00 1.00 H new ATOM 0 HG13 VAL A 13 3.411 1.275 -8.080 1.00 1.00 H new ATOM 0 HG21 VAL A 13 2.589 2.058 -10.929 1.00 1.00 H new ATOM 0 HG22 VAL A 13 3.980 1.029 -10.512 1.00 1.00 H new ATOM 0 HG23 VAL A 13 2.747 0.439 -11.652 1.00 1.00 H new ATOM 206 N SER A 14 4.905 -1.092 -10.042 1.00 1.00 N ATOM 207 CA SER A 14 6.345 -1.094 -9.839 1.00 1.00 C ATOM 208 C SER A 14 6.743 0.152 -9.059 1.00 1.00 C ATOM 209 O SER A 14 7.660 0.121 -8.237 1.00 1.00 O ATOM 210 CB SER A 14 7.066 -1.115 -11.187 1.00 1.00 C ATOM 211 OG SER A 14 6.859 0.124 -11.852 1.00 1.00 O ATOM 0 H SER A 14 4.610 -1.173 -11.015 1.00 1.00 H new ATOM 0 HA SER A 14 6.629 -1.984 -9.277 1.00 1.00 H new ATOM 0 HB2 SER A 14 8.132 -1.287 -11.039 1.00 1.00 H new ATOM 0 HB3 SER A 14 6.692 -1.936 -11.799 1.00 1.00 H new ATOM 0 HG SER A 14 7.322 0.113 -12.716 1.00 1.00 H new ATOM 217 N LYS A 15 6.032 1.247 -9.318 1.00 1.00 N ATOM 218 CA LYS A 15 6.308 2.509 -8.645 1.00 1.00 C ATOM 219 C LYS A 15 6.172 2.338 -7.138 1.00 1.00 C ATOM 220 O LYS A 15 6.810 3.046 -6.360 1.00 1.00 O ATOM 221 CB LYS A 15 5.334 3.588 -9.127 1.00 1.00 C ATOM 222 CG LYS A 15 5.605 3.907 -10.599 1.00 1.00 C ATOM 223 CD LYS A 15 4.891 5.207 -10.981 1.00 1.00 C ATOM 224 CE LYS A 15 3.377 5.012 -10.870 1.00 1.00 C ATOM 225 NZ LYS A 15 2.680 6.104 -11.608 1.00 1.00 N ATOM 0 H LYS A 15 5.263 1.284 -9.987 1.00 1.00 H new ATOM 0 HA LYS A 15 7.327 2.814 -8.882 1.00 1.00 H new ATOM 0 HB2 LYS A 15 4.307 3.246 -9.002 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.446 4.489 -8.523 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.677 4.005 -10.769 1.00 1.00 H new ATOM 0 HG3 LYS A 15 5.256 3.089 -11.229 1.00 1.00 H new ATOM 0 HD2 LYS A 15 5.213 6.017 -10.326 1.00 1.00 H new ATOM 0 HD3 LYS A 15 5.157 5.495 -11.998 1.00 1.00 H new ATOM 0 HE2 LYS A 15 3.093 4.043 -11.280 1.00 1.00 H new ATOM 0 HE3 LYS A 15 3.075 5.016 -9.823 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 1.651 5.972 -11.533 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 2.942 7.023 -11.197 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 2.960 6.080 -12.609 1.00 1.00 H new ATOM 239 N CYS A 16 5.335 1.386 -6.732 1.00 1.00 N ATOM 240 CA CYS A 16 5.115 1.133 -5.314 1.00 1.00 C ATOM 241 C CYS A 16 6.362 0.519 -4.688 1.00 1.00 C ATOM 242 O CYS A 16 6.556 0.586 -3.475 1.00 1.00 O ATOM 243 CB CYS A 16 3.921 0.193 -5.128 1.00 1.00 C ATOM 244 SG CYS A 16 2.683 0.996 -4.079 1.00 1.00 S ATOM 0 H CYS A 16 4.803 0.783 -7.360 1.00 1.00 H new ATOM 0 HA CYS A 16 4.903 2.080 -4.818 1.00 1.00 H new ATOM 0 HB2 CYS A 16 3.487 -0.057 -6.096 1.00 1.00 H new ATOM 0 HB3 CYS A 16 4.248 -0.742 -4.674 1.00 1.00 H new ATOM 0 HG CYS A 16 2.382 0.213 -3.086 1.00 1.00 H new ATOM 249 N GLN A 17 7.209 -0.072 -5.525 1.00 1.00 N ATOM 250 CA GLN A 17 8.445 -0.673 -5.040 1.00 1.00 C ATOM 251 C GLN A 17 9.133 0.275 -4.065 1.00 1.00 C ATOM 252 O GLN A 17 10.041 -0.119 -3.333 1.00 1.00 O ATOM 253 CB GLN A 17 9.378 -0.972 -6.216 1.00 1.00 C ATOM 254 CG GLN A 17 9.964 0.337 -6.748 1.00 1.00 C ATOM 255 CD GLN A 17 10.514 0.131 -8.155 1.00 1.00 C ATOM 256 OE1 GLN A 17 9.886 -0.538 -8.977 1.00 1.00 O ATOM 257 NE2 GLN A 17 11.655 0.670 -8.484 1.00 1.00 N ATOM 0 H GLN A 17 7.064 -0.147 -6.532 1.00 1.00 H new ATOM 0 HA GLN A 17 8.208 -1.605 -4.527 1.00 1.00 H new ATOM 0 HB2 GLN A 17 10.179 -1.639 -5.898 1.00 1.00 H new ATOM 0 HB3 GLN A 17 8.831 -1.486 -7.007 1.00 1.00 H new ATOM 0 HG2 GLN A 17 9.196 1.110 -6.759 1.00 1.00 H new ATOM 0 HG3 GLN A 17 10.757 0.685 -6.086 1.00 1.00 H new ATOM 0 HE21 GLN A 17 12.173 1.224 -7.802 1.00 1.00 H new ATOM 0 HE22 GLN A 17 12.029 0.538 -9.424 1.00 1.00 H new ATOM 266 N LEU A 18 8.688 1.528 -4.062 1.00 1.00 N ATOM 267 CA LEU A 18 9.253 2.533 -3.166 1.00 1.00 C ATOM 268 C LEU A 18 8.284 2.830 -2.028 1.00 1.00 C ATOM 269 O LEU A 18 7.257 3.477 -2.230 1.00 1.00 O ATOM 270 CB LEU A 18 9.543 3.823 -3.938 1.00 1.00 C ATOM 271 CG LEU A 18 10.857 3.678 -4.708 1.00 1.00 C ATOM 272 CD1 LEU A 18 10.828 4.586 -5.940 1.00 1.00 C ATOM 273 CD2 LEU A 18 12.022 4.085 -3.804 1.00 1.00 C ATOM 0 H LEU A 18 7.942 1.871 -4.667 1.00 1.00 H new ATOM 0 HA LEU A 18 10.183 2.143 -2.752 1.00 1.00 H new ATOM 0 HB2 LEU A 18 8.727 4.036 -4.629 1.00 1.00 H new ATOM 0 HB3 LEU A 18 9.605 4.665 -3.248 1.00 1.00 H new ATOM 0 HG LEU A 18 10.983 2.642 -5.022 1.00 1.00 H new ATOM 0 HD11 LEU A 18 11.764 4.484 -6.490 1.00 1.00 H new ATOM 0 HD12 LEU A 18 9.996 4.300 -6.583 1.00 1.00 H new ATOM 0 HD13 LEU A 18 10.703 5.622 -5.625 1.00 1.00 H new ATOM 0 HD21 LEU A 18 12.960 3.983 -4.350 1.00 1.00 H new ATOM 0 HD22 LEU A 18 11.895 5.122 -3.492 1.00 1.00 H new ATOM 0 HD23 LEU A 18 12.042 3.441 -2.925 1.00 1.00 H new ATOM 285 N ALA A 19 8.615 2.350 -0.834 1.00 1.00 N ATOM 286 CA ALA A 19 7.763 2.578 0.328 1.00 1.00 C ATOM 287 C ALA A 19 7.316 4.034 0.384 1.00 1.00 C ATOM 288 O ALA A 19 6.356 4.372 1.077 1.00 1.00 O ATOM 289 CB ALA A 19 8.519 2.219 1.608 1.00 1.00 C ATOM 0 H ALA A 19 9.457 1.807 -0.646 1.00 1.00 H new ATOM 0 HA ALA A 19 6.881 1.944 0.241 1.00 1.00 H new ATOM 0 HB1 ALA A 19 7.876 2.392 2.471 1.00 1.00 H new ATOM 0 HB2 ALA A 19 8.809 1.169 1.577 1.00 1.00 H new ATOM 0 HB3 ALA A 19 9.411 2.840 1.690 1.00 1.00 H new ATOM 295 N ASN A 20 8.013 4.890 -0.356 1.00 1.00 N ATOM 296 CA ASN A 20 7.674 6.307 -0.384 1.00 1.00 C ATOM 297 C ASN A 20 6.500 6.543 -1.327 1.00 1.00 C ATOM 298 O ASN A 20 5.555 7.257 -0.994 1.00 1.00 O ATOM 299 CB ASN A 20 8.882 7.128 -0.843 1.00 1.00 C ATOM 300 CG ASN A 20 9.998 7.034 0.192 1.00 1.00 C ATOM 301 OD1 ASN A 20 9.737 7.089 1.395 1.00 1.00 O ATOM 302 ND2 ASN A 20 11.234 6.896 -0.204 1.00 1.00 N ATOM 0 H ASN A 20 8.809 4.630 -0.939 1.00 1.00 H new ATOM 0 HA ASN A 20 7.393 6.621 0.621 1.00 1.00 H new ATOM 0 HB2 ASN A 20 9.236 6.762 -1.807 1.00 1.00 H new ATOM 0 HB3 ASN A 20 8.592 8.169 -0.984 1.00 1.00 H new ATOM 0 HD21 ASN A 20 11.986 6.833 0.483 1.00 1.00 H new ATOM 0 HD22 ASN A 20 11.448 6.851 -1.200 1.00 1.00 H new ATOM 309 N GLN A 21 6.566 5.927 -2.502 1.00 1.00 N ATOM 310 CA GLN A 21 5.495 6.051 -3.483 1.00 1.00 C ATOM 311 C GLN A 21 4.197 5.474 -2.927 1.00 1.00 C ATOM 312 O GLN A 21 3.117 6.027 -3.134 1.00 1.00 O ATOM 313 CB GLN A 21 5.875 5.300 -4.762 1.00 1.00 C ATOM 314 CG GLN A 21 7.054 6.002 -5.438 1.00 1.00 C ATOM 315 CD GLN A 21 6.603 7.340 -6.013 1.00 1.00 C ATOM 316 OE1 GLN A 21 5.506 7.442 -6.561 1.00 1.00 O ATOM 317 NE2 GLN A 21 7.389 8.377 -5.918 1.00 1.00 N ATOM 0 H GLN A 21 7.346 5.340 -2.797 1.00 1.00 H new ATOM 0 HA GLN A 21 5.349 7.108 -3.707 1.00 1.00 H new ATOM 0 HB2 GLN A 21 6.139 4.269 -4.526 1.00 1.00 H new ATOM 0 HB3 GLN A 21 5.023 5.263 -5.441 1.00 1.00 H new ATOM 0 HG2 GLN A 21 7.857 6.158 -4.717 1.00 1.00 H new ATOM 0 HG3 GLN A 21 7.456 5.373 -6.232 1.00 1.00 H new ATOM 0 HE21 GLN A 21 8.298 8.288 -5.463 1.00 1.00 H new ATOM 0 HE22 GLN A 21 7.095 9.276 -6.299 1.00 1.00 H new ATOM 326 N CYS A 22 4.316 4.348 -2.230 1.00 1.00 N ATOM 327 CA CYS A 22 3.154 3.674 -1.658 1.00 1.00 C ATOM 328 C CYS A 22 2.303 4.626 -0.820 1.00 1.00 C ATOM 329 O CYS A 22 1.117 4.816 -1.094 1.00 1.00 O ATOM 330 CB CYS A 22 3.611 2.512 -0.778 1.00 1.00 C ATOM 331 SG CYS A 22 4.936 1.609 -1.619 1.00 1.00 S ATOM 0 H CYS A 22 5.205 3.883 -2.047 1.00 1.00 H new ATOM 0 HA CYS A 22 2.547 3.308 -2.486 1.00 1.00 H new ATOM 0 HB2 CYS A 22 3.963 2.886 0.183 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.774 1.845 -0.573 1.00 1.00 H new ATOM 0 HG CYS A 22 4.536 1.256 -2.805 1.00 1.00 H new ATOM 336 N ASN A 23 2.907 5.205 0.211 1.00 1.00 N ATOM 337 CA ASN A 23 2.181 6.107 1.102 1.00 1.00 C ATOM 338 C ASN A 23 1.770 7.394 0.387 1.00 1.00 C ATOM 339 O ASN A 23 0.638 7.853 0.529 1.00 1.00 O ATOM 340 CB ASN A 23 3.045 6.445 2.316 1.00 1.00 C ATOM 341 CG ASN A 23 4.428 6.906 1.869 1.00 1.00 C ATOM 342 OD1 ASN A 23 5.017 6.315 0.963 1.00 1.00 O ATOM 343 ND2 ASN A 23 4.988 7.926 2.458 1.00 1.00 N ATOM 0 H ASN A 23 3.889 5.069 0.451 1.00 1.00 H new ATOM 0 HA ASN A 23 1.274 5.597 1.426 1.00 1.00 H new ATOM 0 HB2 ASN A 23 2.566 7.227 2.905 1.00 1.00 H new ATOM 0 HB3 ASN A 23 3.136 5.571 2.961 1.00 1.00 H new ATOM 0 HD21 ASN A 23 5.916 8.236 2.169 1.00 1.00 H new ATOM 0 HD22 ASN A 23 4.498 8.414 3.208 1.00 1.00 H new ATOM 350 N TYR A 24 2.691 7.973 -0.374 1.00 1.00 N ATOM 351 CA TYR A 24 2.398 9.207 -1.099 1.00 1.00 C ATOM 352 C TYR A 24 1.270 8.992 -2.103 1.00 1.00 C ATOM 353 O TYR A 24 0.283 9.727 -2.110 1.00 1.00 O ATOM 354 CB TYR A 24 3.647 9.686 -1.835 1.00 1.00 C ATOM 355 CG TYR A 24 4.426 10.628 -0.946 1.00 1.00 C ATOM 356 CD1 TYR A 24 5.123 10.129 0.161 1.00 1.00 C ATOM 357 CD2 TYR A 24 4.450 11.998 -1.230 1.00 1.00 C ATOM 358 CE1 TYR A 24 5.844 11.002 0.985 1.00 1.00 C ATOM 359 CE2 TYR A 24 5.172 12.870 -0.406 1.00 1.00 C ATOM 360 CZ TYR A 24 5.868 12.372 0.701 1.00 1.00 C ATOM 361 OH TYR A 24 6.579 13.233 1.514 1.00 1.00 O ATOM 0 H TYR A 24 3.637 7.615 -0.506 1.00 1.00 H new ATOM 0 HA TYR A 24 2.085 9.961 -0.377 1.00 1.00 H new ATOM 0 HB2 TYR A 24 4.268 8.834 -2.112 1.00 1.00 H new ATOM 0 HB3 TYR A 24 3.366 10.190 -2.760 1.00 1.00 H new ATOM 0 HD1 TYR A 24 5.105 9.071 0.379 1.00 1.00 H new ATOM 0 HD2 TYR A 24 3.912 12.382 -2.084 1.00 1.00 H new ATOM 0 HE1 TYR A 24 6.381 10.618 1.839 1.00 1.00 H new ATOM 0 HE2 TYR A 24 5.192 13.927 -0.625 1.00 1.00 H new ATOM 0 HH TYR A 24 6.492 14.149 1.176 1.00 1.00 H new ATOM 371 N ASP A 25 1.427 7.982 -2.952 1.00 1.00 N ATOM 372 CA ASP A 25 0.413 7.674 -3.956 1.00 1.00 C ATOM 373 C ASP A 25 -0.900 7.256 -3.300 1.00 1.00 C ATOM 374 O ASP A 25 -1.975 7.697 -3.710 1.00 1.00 O ATOM 375 CB ASP A 25 0.909 6.549 -4.863 1.00 1.00 C ATOM 376 CG ASP A 25 2.170 6.988 -5.598 1.00 1.00 C ATOM 377 OD1 ASP A 25 2.423 8.181 -5.639 1.00 1.00 O ATOM 378 OD2 ASP A 25 2.864 6.126 -6.109 1.00 1.00 O ATOM 0 H ASP A 25 2.240 7.366 -2.966 1.00 1.00 H new ATOM 0 HA ASP A 25 0.234 8.573 -4.546 1.00 1.00 H new ATOM 0 HB2 ASP A 25 1.115 5.658 -4.271 1.00 1.00 H new ATOM 0 HB3 ASP A 25 0.134 6.282 -5.581 1.00 1.00 H new ATOM 383 N CYS A 26 -0.812 6.407 -2.282 1.00 1.00 N ATOM 384 CA CYS A 26 -2.006 5.953 -1.580 1.00 1.00 C ATOM 385 C CYS A 26 -2.687 7.125 -0.880 1.00 1.00 C ATOM 386 O CYS A 26 -3.910 7.255 -0.912 1.00 1.00 O ATOM 387 CB CYS A 26 -1.632 4.879 -0.556 1.00 1.00 C ATOM 388 SG CYS A 26 -1.109 3.379 -1.421 1.00 1.00 S ATOM 0 H CYS A 26 0.064 6.023 -1.928 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.699 5.528 -2.306 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -0.830 5.239 0.088 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.485 4.662 0.088 1.00 1.00 H new ATOM 0 HG CYS A 26 0.176 3.416 -1.616 1.00 1.00 H new ATOM 393 N LYS A 27 -1.886 7.981 -0.255 1.00 1.00 N ATOM 394 CA LYS A 27 -2.425 9.155 0.423 1.00 1.00 C ATOM 395 C LYS A 27 -3.312 9.945 -0.532 1.00 1.00 C ATOM 396 O LYS A 27 -4.415 10.360 -0.176 1.00 1.00 O ATOM 397 CB LYS A 27 -1.278 10.041 0.917 1.00 1.00 C ATOM 398 CG LYS A 27 -0.789 9.536 2.277 1.00 1.00 C ATOM 399 CD LYS A 27 0.614 10.081 2.553 1.00 1.00 C ATOM 400 CE LYS A 27 0.579 11.610 2.545 1.00 1.00 C ATOM 401 NZ LYS A 27 -0.580 12.084 3.355 1.00 1.00 N ATOM 0 H LYS A 27 -0.872 7.886 -0.203 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.021 8.831 1.276 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -0.459 10.029 0.197 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -1.613 11.075 1.001 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.475 9.854 3.062 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.775 8.446 2.288 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.973 9.720 3.517 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.311 9.719 1.798 1.00 1.00 H new ATOM 0 HE2 LYS A 27 1.508 12.008 2.952 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.496 11.977 1.522 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -0.374 13.030 3.735 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -1.428 12.129 2.755 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.747 11.424 4.141 1.00 1.00 H new ATOM 415 N LEU A 28 -2.813 10.149 -1.747 1.00 1.00 N ATOM 416 CA LEU A 28 -3.559 10.881 -2.766 1.00 1.00 C ATOM 417 C LEU A 28 -4.740 10.065 -3.278 1.00 1.00 C ATOM 418 O LEU A 28 -5.783 10.616 -3.624 1.00 1.00 O ATOM 419 CB LEU A 28 -2.639 11.205 -3.946 1.00 1.00 C ATOM 420 CG LEU A 28 -1.456 12.045 -3.461 1.00 1.00 C ATOM 421 CD1 LEU A 28 -0.393 12.110 -4.560 1.00 1.00 C ATOM 422 CD2 LEU A 28 -1.933 13.463 -3.134 1.00 1.00 C ATOM 0 H LEU A 28 -1.897 9.819 -2.050 1.00 1.00 H new ATOM 0 HA LEU A 28 -3.934 11.798 -2.312 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -2.280 10.283 -4.403 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -3.192 11.747 -4.713 1.00 1.00 H new ATOM 0 HG LEU A 28 -1.031 11.589 -2.567 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.450 12.708 -4.215 1.00 1.00 H new ATOM 0 HD12 LEU A 28 -0.051 11.102 -4.795 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.820 12.566 -5.453 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -1.089 14.060 -2.789 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -2.358 13.919 -4.028 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -2.691 13.421 -2.352 1.00 1.00 H new ATOM 434 N ASP A 29 -4.554 8.751 -3.360 1.00 1.00 N ATOM 435 CA ASP A 29 -5.595 7.874 -3.888 1.00 1.00 C ATOM 436 C ASP A 29 -6.437 7.217 -2.794 1.00 1.00 C ATOM 437 O ASP A 29 -7.654 7.389 -2.753 1.00 1.00 O ATOM 438 CB ASP A 29 -4.950 6.775 -4.733 1.00 1.00 C ATOM 439 CG ASP A 29 -4.330 7.375 -5.990 1.00 1.00 C ATOM 440 OD1 ASP A 29 -4.550 8.551 -6.231 1.00 1.00 O ATOM 441 OD2 ASP A 29 -3.645 6.651 -6.692 1.00 1.00 O ATOM 0 H ASP A 29 -3.701 8.273 -3.071 1.00 1.00 H new ATOM 0 HA ASP A 29 -6.260 8.498 -4.485 1.00 1.00 H new ATOM 0 HB2 ASP A 29 -4.185 6.260 -4.151 1.00 1.00 H new ATOM 0 HB3 ASP A 29 -5.697 6.030 -5.007 1.00 1.00 H new ATOM 446 N LYS A 30 -5.798 6.420 -1.943 1.00 1.00 N ATOM 447 CA LYS A 30 -6.530 5.691 -0.910 1.00 1.00 C ATOM 448 C LYS A 30 -6.515 6.399 0.443 1.00 1.00 C ATOM 449 O LYS A 30 -7.119 5.919 1.404 1.00 1.00 O ATOM 450 CB LYS A 30 -5.931 4.292 -0.771 1.00 1.00 C ATOM 451 CG LYS A 30 -5.687 3.714 -2.167 1.00 1.00 C ATOM 452 CD LYS A 30 -6.985 3.756 -2.975 1.00 1.00 C ATOM 453 CE LYS A 30 -6.836 2.884 -4.222 1.00 1.00 C ATOM 454 NZ LYS A 30 -5.760 3.438 -5.091 1.00 1.00 N ATOM 0 H LYS A 30 -4.790 6.263 -1.946 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.573 5.637 -1.222 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -4.996 4.337 -0.213 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -6.607 3.647 -0.209 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -4.911 4.285 -2.677 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -5.329 2.688 -2.089 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -7.817 3.401 -2.367 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -7.215 4.782 -3.261 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -6.596 1.860 -3.936 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -7.778 2.849 -4.769 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -6.186 3.900 -5.919 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -5.204 4.134 -4.554 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -5.137 2.667 -5.407 1.00 1.00 H new ATOM 468 N HIS A 31 -5.848 7.541 0.516 1.00 1.00 N ATOM 469 CA HIS A 31 -5.800 8.300 1.763 1.00 1.00 C ATOM 470 C HIS A 31 -5.130 7.495 2.876 1.00 1.00 C ATOM 471 O HIS A 31 -5.516 7.597 4.042 1.00 1.00 O ATOM 472 CB HIS A 31 -7.221 8.668 2.190 1.00 1.00 C ATOM 473 CG HIS A 31 -8.004 9.124 0.987 1.00 1.00 C ATOM 474 ND1 HIS A 31 -8.866 8.463 0.146 1.00 1.00 N flip ATOM 475 CD2 HIS A 31 -7.950 10.429 0.520 1.00 1.00 C flip ATOM 476 CE1 HIS A 31 -9.340 9.340 -0.826 1.00 1.00 C flip ATOM 477 NE2 HIS A 31 -8.756 10.510 -0.554 1.00 1.00 N flip ATOM 0 H HIS A 31 -5.338 7.961 -0.261 1.00 1.00 H new ATOM 0 HA HIS A 31 -5.213 9.202 1.591 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -7.708 7.808 2.650 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -7.194 9.458 2.940 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -7.367 11.234 0.942 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -10.031 9.121 -1.627 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -8.903 11.362 -1.095 1.00 1.00 H new ATOM 485 N ALA A 32 -4.123 6.706 2.518 1.00 1.00 N ATOM 486 CA ALA A 32 -3.405 5.913 3.510 1.00 1.00 C ATOM 487 C ALA A 32 -2.604 6.831 4.426 1.00 1.00 C ATOM 488 O ALA A 32 -2.225 7.931 4.029 1.00 1.00 O ATOM 489 CB ALA A 32 -2.464 4.926 2.815 1.00 1.00 C ATOM 0 H ALA A 32 -3.788 6.598 1.561 1.00 1.00 H new ATOM 0 HA ALA A 32 -4.128 5.354 4.105 1.00 1.00 H new ATOM 0 HB1 ALA A 32 -1.933 4.340 3.565 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -3.043 4.259 2.176 1.00 1.00 H new ATOM 0 HB3 ALA A 32 -1.744 5.475 2.208 1.00 1.00 H new ATOM 495 N ARG A 33 -2.351 6.380 5.649 1.00 1.00 N ATOM 496 CA ARG A 33 -1.614 7.198 6.609 1.00 1.00 C ATOM 497 C ARG A 33 -0.107 7.045 6.427 1.00 1.00 C ATOM 498 O ARG A 33 0.621 8.034 6.347 1.00 1.00 O ATOM 499 CB ARG A 33 -1.984 6.799 8.037 1.00 1.00 C ATOM 500 CG ARG A 33 -3.495 6.941 8.228 1.00 1.00 C ATOM 501 CD ARG A 33 -3.857 8.421 8.353 1.00 1.00 C ATOM 502 NE ARG A 33 -5.223 8.568 8.841 1.00 1.00 N ATOM 503 CZ ARG A 33 -6.264 8.245 8.079 1.00 1.00 C ATOM 504 NH1 ARG A 33 -6.072 7.788 6.871 1.00 1.00 N ATOM 505 NH2 ARG A 33 -7.478 8.385 8.538 1.00 1.00 N ATOM 0 H ARG A 33 -2.640 5.466 5.998 1.00 1.00 H new ATOM 0 HA ARG A 33 -1.886 8.238 6.431 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -1.677 5.771 8.231 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -1.455 7.430 8.751 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -4.022 6.497 7.384 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -3.812 6.402 9.121 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.165 8.915 9.035 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -3.755 8.911 7.384 1.00 1.00 H new ATOM 0 HE ARG A 33 -5.383 8.925 9.783 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -5.124 7.679 6.512 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -6.870 7.540 6.287 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -7.628 8.742 9.481 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -8.276 8.137 7.953 1.00 1.00 H new ATOM 519 N SER A 34 0.358 5.800 6.384 1.00 1.00 N ATOM 520 CA SER A 34 1.790 5.539 6.270 1.00 1.00 C ATOM 521 C SER A 34 2.101 4.586 5.117 1.00 1.00 C ATOM 522 O SER A 34 3.264 4.277 4.858 1.00 1.00 O ATOM 523 CB SER A 34 2.295 4.935 7.576 1.00 1.00 C ATOM 524 OG SER A 34 1.619 5.539 8.668 1.00 1.00 O ATOM 0 H SER A 34 -0.227 4.965 6.426 1.00 1.00 H new ATOM 0 HA SER A 34 2.292 6.485 6.068 1.00 1.00 H new ATOM 0 HB2 SER A 34 2.126 3.858 7.580 1.00 1.00 H new ATOM 0 HB3 SER A 34 3.370 5.090 7.669 1.00 1.00 H new ATOM 0 HG SER A 34 1.965 5.174 9.509 1.00 1.00 H new ATOM 530 N GLY A 35 1.065 4.124 4.428 1.00 1.00 N ATOM 531 CA GLY A 35 1.259 3.204 3.314 1.00 1.00 C ATOM 532 C GLY A 35 2.049 1.973 3.750 1.00 1.00 C ATOM 533 O GLY A 35 3.028 2.084 4.489 1.00 1.00 O ATOM 0 H GLY A 35 0.093 4.367 4.617 1.00 1.00 H new ATOM 0 HA2 GLY A 35 0.291 2.897 2.919 1.00 1.00 H new ATOM 0 HA3 GLY A 35 1.787 3.712 2.507 1.00 1.00 H new ATOM 537 N GLU A 36 1.622 0.804 3.285 1.00 1.00 N ATOM 538 CA GLU A 36 2.306 -0.440 3.624 1.00 1.00 C ATOM 539 C GLU A 36 2.283 -1.390 2.432 1.00 1.00 C ATOM 540 O GLU A 36 1.245 -1.962 2.102 1.00 1.00 O ATOM 541 CB GLU A 36 1.634 -1.103 4.831 1.00 1.00 C ATOM 542 CG GLU A 36 1.569 -0.104 5.990 1.00 1.00 C ATOM 543 CD GLU A 36 2.975 0.321 6.394 1.00 1.00 C ATOM 544 OE1 GLU A 36 3.899 -0.430 6.131 1.00 1.00 O ATOM 545 OE2 GLU A 36 3.110 1.393 6.959 1.00 1.00 O ATOM 0 H GLU A 36 0.811 0.691 2.676 1.00 1.00 H new ATOM 0 HA GLU A 36 3.341 -0.212 3.878 1.00 1.00 H new ATOM 0 HB2 GLU A 36 0.630 -1.434 4.566 1.00 1.00 H new ATOM 0 HB3 GLU A 36 2.193 -1.989 5.131 1.00 1.00 H new ATOM 0 HG2 GLU A 36 0.987 0.769 5.695 1.00 1.00 H new ATOM 0 HG3 GLU A 36 1.058 -0.555 6.841 1.00 1.00 H new ATOM 552 N CYS A 37 3.433 -1.545 1.783 1.00 1.00 N ATOM 553 CA CYS A 37 3.533 -2.424 0.622 1.00 1.00 C ATOM 554 C CYS A 37 4.334 -3.684 0.945 1.00 1.00 C ATOM 555 O CYS A 37 5.418 -3.614 1.525 1.00 1.00 O ATOM 556 CB CYS A 37 4.208 -1.680 -0.528 1.00 1.00 C ATOM 557 SG CYS A 37 2.975 -0.704 -1.426 1.00 1.00 S ATOM 0 H CYS A 37 4.303 -1.077 2.038 1.00 1.00 H new ATOM 0 HA CYS A 37 2.524 -2.721 0.337 1.00 1.00 H new ATOM 0 HB2 CYS A 37 4.992 -1.028 -0.143 1.00 1.00 H new ATOM 0 HB3 CYS A 37 4.687 -2.390 -1.203 1.00 1.00 H new ATOM 0 HG CYS A 37 3.566 0.267 -2.057 1.00 1.00 H new ATOM 562 N PHE A 38 3.792 -4.834 0.552 1.00 1.00 N ATOM 563 CA PHE A 38 4.461 -6.107 0.794 1.00 1.00 C ATOM 564 C PHE A 38 4.569 -6.901 -0.502 1.00 1.00 C ATOM 565 O PHE A 38 3.855 -6.631 -1.467 1.00 1.00 O ATOM 566 CB PHE A 38 3.685 -6.925 1.829 1.00 1.00 C ATOM 567 CG PHE A 38 3.465 -6.094 3.069 1.00 1.00 C ATOM 568 CD1 PHE A 38 4.410 -6.116 4.103 1.00 1.00 C ATOM 569 CD2 PHE A 38 2.319 -5.301 3.184 1.00 1.00 C ATOM 570 CE1 PHE A 38 4.206 -5.343 5.252 1.00 1.00 C ATOM 571 CE2 PHE A 38 2.115 -4.529 4.334 1.00 1.00 C ATOM 572 CZ PHE A 38 3.058 -4.550 5.368 1.00 1.00 C ATOM 0 H PHE A 38 2.897 -4.910 0.068 1.00 1.00 H new ATOM 0 HA PHE A 38 5.462 -5.903 1.175 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.727 -7.239 1.415 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.237 -7.831 2.079 1.00 1.00 H new ATOM 0 HD1 PHE A 38 5.295 -6.729 4.014 1.00 1.00 H new ATOM 0 HD2 PHE A 38 1.592 -5.284 2.386 1.00 1.00 H new ATOM 0 HE1 PHE A 38 4.934 -5.358 6.049 1.00 1.00 H new ATOM 0 HE2 PHE A 38 1.230 -3.917 4.423 1.00 1.00 H new ATOM 0 HZ PHE A 38 2.900 -3.955 6.255 1.00 1.00 H new ATOM 582 N TYR A 39 5.466 -7.882 -0.517 1.00 1.00 N ATOM 583 CA TYR A 39 5.651 -8.714 -1.702 1.00 1.00 C ATOM 584 C TYR A 39 4.806 -9.979 -1.601 1.00 1.00 C ATOM 585 O TYR A 39 4.813 -10.660 -0.576 1.00 1.00 O ATOM 586 CB TYR A 39 7.127 -9.093 -1.849 1.00 1.00 C ATOM 587 CG TYR A 39 7.950 -7.845 -2.057 1.00 1.00 C ATOM 588 CD1 TYR A 39 8.275 -7.031 -0.966 1.00 1.00 C ATOM 589 CD2 TYR A 39 8.388 -7.502 -3.342 1.00 1.00 C ATOM 590 CE1 TYR A 39 9.038 -5.873 -1.159 1.00 1.00 C ATOM 591 CE2 TYR A 39 9.151 -6.344 -3.536 1.00 1.00 C ATOM 592 CZ TYR A 39 9.476 -5.530 -2.444 1.00 1.00 C ATOM 593 OH TYR A 39 10.227 -4.388 -2.636 1.00 1.00 O ATOM 0 H TYR A 39 6.071 -8.119 0.269 1.00 1.00 H new ATOM 0 HA TYR A 39 5.334 -8.146 -2.577 1.00 1.00 H new ATOM 0 HB2 TYR A 39 7.468 -9.622 -0.959 1.00 1.00 H new ATOM 0 HB3 TYR A 39 7.257 -9.772 -2.692 1.00 1.00 H new ATOM 0 HD1 TYR A 39 7.937 -7.296 0.025 1.00 1.00 H new ATOM 0 HD2 TYR A 39 8.137 -8.131 -4.184 1.00 1.00 H new ATOM 0 HE1 TYR A 39 9.289 -5.245 -0.317 1.00 1.00 H new ATOM 0 HE2 TYR A 39 9.489 -6.079 -4.527 1.00 1.00 H new ATOM 0 HH TYR A 39 10.449 -4.298 -3.586 1.00 1.00 H new ATOM 603 N ASP A 40 4.080 -10.286 -2.671 1.00 1.00 N ATOM 604 CA ASP A 40 3.231 -11.472 -2.690 1.00 1.00 C ATOM 605 C ASP A 40 3.900 -12.596 -3.473 1.00 1.00 C ATOM 606 O ASP A 40 5.019 -12.443 -3.965 1.00 1.00 O ATOM 607 CB ASP A 40 1.882 -11.138 -3.328 1.00 1.00 C ATOM 608 CG ASP A 40 2.084 -10.682 -4.768 1.00 1.00 C ATOM 609 OD1 ASP A 40 3.177 -10.868 -5.280 1.00 1.00 O ATOM 610 OD2 ASP A 40 1.145 -10.153 -5.339 1.00 1.00 O ATOM 0 H ASP A 40 4.062 -9.735 -3.529 1.00 1.00 H new ATOM 0 HA ASP A 40 3.076 -11.801 -1.663 1.00 1.00 H new ATOM 0 HB2 ASP A 40 1.232 -12.013 -3.303 1.00 1.00 H new ATOM 0 HB3 ASP A 40 1.384 -10.355 -2.756 1.00 1.00 H new ATOM 615 N GLU A 41 3.209 -13.726 -3.586 1.00 1.00 N ATOM 616 CA GLU A 41 3.747 -14.870 -4.314 1.00 1.00 C ATOM 617 C GLU A 41 3.892 -14.540 -5.795 1.00 1.00 C ATOM 618 O GLU A 41 4.760 -15.080 -6.479 1.00 1.00 O ATOM 619 CB GLU A 41 2.823 -16.078 -4.145 1.00 1.00 C ATOM 620 CG GLU A 41 2.748 -16.463 -2.667 1.00 1.00 C ATOM 621 CD GLU A 41 4.112 -16.949 -2.186 1.00 1.00 C ATOM 622 OE1 GLU A 41 4.928 -17.290 -3.027 1.00 1.00 O ATOM 623 OE2 GLU A 41 4.321 -16.972 -0.986 1.00 1.00 O ATOM 0 H GLU A 41 2.282 -13.874 -3.186 1.00 1.00 H new ATOM 0 HA GLU A 41 4.730 -15.107 -3.908 1.00 1.00 H new ATOM 0 HB2 GLU A 41 1.827 -15.843 -4.521 1.00 1.00 H new ATOM 0 HB3 GLU A 41 3.195 -16.918 -4.732 1.00 1.00 H new ATOM 0 HG2 GLU A 41 2.428 -15.605 -2.075 1.00 1.00 H new ATOM 0 HG3 GLU A 41 2.002 -17.245 -2.524 1.00 1.00 H new ATOM 630 N LYS A 42 3.033 -13.650 -6.284 1.00 1.00 N ATOM 631 CA LYS A 42 3.074 -13.252 -7.687 1.00 1.00 C ATOM 632 C LYS A 42 4.173 -12.220 -7.920 1.00 1.00 C ATOM 633 O LYS A 42 4.264 -11.628 -8.996 1.00 1.00 O ATOM 634 CB LYS A 42 1.726 -12.659 -8.102 1.00 1.00 C ATOM 635 CG LYS A 42 0.608 -13.654 -7.783 1.00 1.00 C ATOM 636 CD LYS A 42 -0.748 -12.969 -7.959 1.00 1.00 C ATOM 637 CE LYS A 42 -0.870 -12.436 -9.388 1.00 1.00 C ATOM 638 NZ LYS A 42 -0.265 -13.413 -10.337 1.00 1.00 N ATOM 0 H LYS A 42 2.305 -13.194 -5.734 1.00 1.00 H new ATOM 0 HA LYS A 42 3.285 -14.137 -8.288 1.00 1.00 H new ATOM 0 HB2 LYS A 42 1.553 -11.720 -7.576 1.00 1.00 H new ATOM 0 HB3 LYS A 42 1.730 -12.431 -9.168 1.00 1.00 H new ATOM 0 HG2 LYS A 42 0.678 -14.520 -8.441 1.00 1.00 H new ATOM 0 HG3 LYS A 42 0.713 -14.020 -6.762 1.00 1.00 H new ATOM 0 HD2 LYS A 42 -1.553 -13.674 -7.753 1.00 1.00 H new ATOM 0 HD3 LYS A 42 -0.850 -12.152 -7.245 1.00 1.00 H new ATOM 0 HE2 LYS A 42 -1.918 -12.272 -9.638 1.00 1.00 H new ATOM 0 HE3 LYS A 42 -0.367 -11.472 -9.472 1.00 1.00 H new ATOM 0 HZ1 LYS A 42 -0.631 -13.239 -11.295 1.00 1.00 H new ATOM 0 HZ2 LYS A 42 0.769 -13.303 -10.336 1.00 1.00 H new ATOM 0 HZ3 LYS A 42 -0.510 -14.380 -10.043 1.00 1.00 H new ATOM 652 N ARG A 43 5.001 -12.004 -6.904 1.00 1.00 N ATOM 653 CA ARG A 43 6.086 -11.034 -7.007 1.00 1.00 C ATOM 654 C ARG A 43 5.524 -9.633 -7.224 1.00 1.00 C ATOM 655 O ARG A 43 6.255 -8.709 -7.581 1.00 1.00 O ATOM 656 CB ARG A 43 7.016 -11.403 -8.165 1.00 1.00 C ATOM 657 CG ARG A 43 7.367 -12.891 -8.081 1.00 1.00 C ATOM 658 CD ARG A 43 7.986 -13.346 -9.405 1.00 1.00 C ATOM 659 NE ARG A 43 7.079 -13.062 -10.510 1.00 1.00 N ATOM 660 CZ ARG A 43 7.353 -13.466 -11.746 1.00 1.00 C ATOM 661 NH1 ARG A 43 8.448 -14.135 -11.986 1.00 1.00 N ATOM 662 NH2 ARG A 43 6.526 -13.198 -12.720 1.00 1.00 N ATOM 0 H ARG A 43 4.943 -12.483 -6.006 1.00 1.00 H new ATOM 0 HA ARG A 43 6.653 -11.048 -6.076 1.00 1.00 H new ATOM 0 HB2 ARG A 43 6.533 -11.185 -9.118 1.00 1.00 H new ATOM 0 HB3 ARG A 43 7.924 -10.801 -8.123 1.00 1.00 H new ATOM 0 HG2 ARG A 43 8.065 -13.065 -7.262 1.00 1.00 H new ATOM 0 HG3 ARG A 43 6.472 -13.475 -7.866 1.00 1.00 H new ATOM 0 HD2 ARG A 43 8.936 -12.836 -9.565 1.00 1.00 H new ATOM 0 HD3 ARG A 43 8.200 -14.414 -9.366 1.00 1.00 H new ATOM 0 HE ARG A 43 6.219 -12.544 -10.331 1.00 1.00 H new ATOM 0 HH11 ARG A 43 9.093 -14.348 -11.225 1.00 1.00 H new ATOM 0 HH12 ARG A 43 8.659 -14.445 -12.935 1.00 1.00 H new ATOM 0 HH21 ARG A 43 5.669 -12.678 -12.533 1.00 1.00 H new ATOM 0 HH22 ARG A 43 6.737 -13.509 -13.668 1.00 1.00 H new ATOM 676 N ASN A 44 4.223 -9.484 -7.001 1.00 1.00 N ATOM 677 CA ASN A 44 3.572 -8.190 -7.160 1.00 1.00 C ATOM 678 C ASN A 44 3.564 -7.438 -5.833 1.00 1.00 C ATOM 679 O ASN A 44 3.546 -8.048 -4.765 1.00 1.00 O ATOM 680 CB ASN A 44 2.134 -8.381 -7.652 1.00 1.00 C ATOM 681 CG ASN A 44 1.920 -7.611 -8.950 1.00 1.00 C ATOM 682 OD1 ASN A 44 2.792 -7.604 -9.819 1.00 1.00 O ATOM 683 ND2 ASN A 44 0.805 -6.959 -9.135 1.00 1.00 N ATOM 0 H ASN A 44 3.602 -10.239 -6.711 1.00 1.00 H new ATOM 0 HA ASN A 44 4.128 -7.609 -7.896 1.00 1.00 H new ATOM 0 HB2 ASN A 44 1.933 -9.440 -7.811 1.00 1.00 H new ATOM 0 HB3 ASN A 44 1.432 -8.034 -6.894 1.00 1.00 H new ATOM 0 HD21 ASN A 44 0.654 -6.442 -10.001 1.00 1.00 H new ATOM 0 HD22 ASN A 44 0.084 -6.966 -8.413 1.00 1.00 H new ATOM 690 N LEU A 45 3.582 -6.112 -5.909 1.00 1.00 N ATOM 691 CA LEU A 45 3.578 -5.289 -4.705 1.00 1.00 C ATOM 692 C LEU A 45 2.151 -5.036 -4.228 1.00 1.00 C ATOM 693 O LEU A 45 1.412 -4.258 -4.834 1.00 1.00 O ATOM 694 CB LEU A 45 4.272 -3.954 -4.985 1.00 1.00 C ATOM 695 CG LEU A 45 5.633 -4.212 -5.634 1.00 1.00 C ATOM 696 CD1 LEU A 45 6.272 -2.881 -6.030 1.00 1.00 C ATOM 697 CD2 LEU A 45 6.543 -4.936 -4.639 1.00 1.00 C ATOM 0 H LEU A 45 3.599 -5.587 -6.784 1.00 1.00 H new ATOM 0 HA LEU A 45 4.117 -5.822 -3.922 1.00 1.00 H new ATOM 0 HB2 LEU A 45 3.654 -3.342 -5.642 1.00 1.00 H new ATOM 0 HB3 LEU A 45 4.400 -3.397 -4.057 1.00 1.00 H new ATOM 0 HG LEU A 45 5.499 -4.829 -6.522 1.00 1.00 H new ATOM 0 HD11 LEU A 45 7.242 -3.066 -6.492 1.00 1.00 H new ATOM 0 HD12 LEU A 45 5.625 -2.363 -6.738 1.00 1.00 H new ATOM 0 HD13 LEU A 45 6.405 -2.263 -5.142 1.00 1.00 H new ATOM 0 HD21 LEU A 45 7.513 -5.120 -5.101 1.00 1.00 H new ATOM 0 HD22 LEU A 45 6.675 -4.318 -3.751 1.00 1.00 H new ATOM 0 HD23 LEU A 45 6.090 -5.886 -4.356 1.00 1.00 H new ATOM 709 N GLN A 46 1.770 -5.696 -3.140 1.00 1.00 N ATOM 710 CA GLN A 46 0.426 -5.545 -2.595 1.00 1.00 C ATOM 711 C GLN A 46 0.302 -4.233 -1.827 1.00 1.00 C ATOM 712 O GLN A 46 0.936 -4.047 -0.788 1.00 1.00 O ATOM 713 CB GLN A 46 0.104 -6.718 -1.667 1.00 1.00 C ATOM 714 CG GLN A 46 -0.044 -7.997 -2.494 1.00 1.00 C ATOM 715 CD GLN A 46 -1.305 -7.923 -3.348 1.00 1.00 C ATOM 716 OE1 GLN A 46 -2.398 -7.714 -2.823 1.00 1.00 O ATOM 717 NE2 GLN A 46 -1.217 -8.087 -4.639 1.00 1.00 N ATOM 0 H GLN A 46 2.369 -6.337 -2.620 1.00 1.00 H new ATOM 0 HA GLN A 46 -0.283 -5.534 -3.423 1.00 1.00 H new ATOM 0 HB2 GLN A 46 0.896 -6.839 -0.928 1.00 1.00 H new ATOM 0 HB3 GLN A 46 -0.816 -6.519 -1.118 1.00 1.00 H new ATOM 0 HG2 GLN A 46 0.830 -8.131 -3.132 1.00 1.00 H new ATOM 0 HG3 GLN A 46 -0.092 -8.863 -1.834 1.00 1.00 H new ATOM 0 HE21 GLN A 46 -0.309 -8.260 -5.070 1.00 1.00 H new ATOM 0 HE22 GLN A 46 -2.056 -8.042 -5.217 1.00 1.00 H new ATOM 726 N CYS A 47 -0.517 -3.325 -2.347 1.00 1.00 N ATOM 727 CA CYS A 47 -0.722 -2.033 -1.701 1.00 1.00 C ATOM 728 C CYS A 47 -1.723 -2.153 -0.555 1.00 1.00 C ATOM 729 O CYS A 47 -2.934 -2.198 -0.777 1.00 1.00 O ATOM 730 CB CYS A 47 -1.235 -1.016 -2.723 1.00 1.00 C ATOM 731 SG CYS A 47 -0.284 -1.168 -4.255 1.00 1.00 S ATOM 0 H CYS A 47 -1.047 -3.458 -3.208 1.00 1.00 H new ATOM 0 HA CYS A 47 0.233 -1.697 -1.297 1.00 1.00 H new ATOM 0 HB2 CYS A 47 -2.293 -1.186 -2.921 1.00 1.00 H new ATOM 0 HB3 CYS A 47 -1.143 -0.006 -2.324 1.00 1.00 H new ATOM 0 HG CYS A 47 0.764 -0.401 -4.193 1.00 1.00 H new ATOM 736 N ILE A 48 -1.210 -2.201 0.670 1.00 1.00 N ATOM 737 CA ILE A 48 -2.070 -2.320 1.842 1.00 1.00 C ATOM 738 C ILE A 48 -2.122 -1.000 2.605 1.00 1.00 C ATOM 739 O ILE A 48 -1.179 -0.643 3.312 1.00 1.00 O ATOM 740 CB ILE A 48 -1.548 -3.422 2.767 1.00 1.00 C ATOM 741 CG1 ILE A 48 -1.341 -4.707 1.963 1.00 1.00 C ATOM 742 CG2 ILE A 48 -2.567 -3.677 3.879 1.00 1.00 C ATOM 743 CD1 ILE A 48 -0.981 -5.850 2.913 1.00 1.00 C ATOM 0 H ILE A 48 -0.212 -2.160 0.876 1.00 1.00 H new ATOM 0 HA ILE A 48 -3.075 -2.574 1.505 1.00 1.00 H new ATOM 0 HB ILE A 48 -0.600 -3.110 3.205 1.00 1.00 H new ATOM 0 HG12 ILE A 48 -2.247 -4.952 1.409 1.00 1.00 H new ATOM 0 HG13 ILE A 48 -0.547 -4.566 1.229 1.00 1.00 H new ATOM 0 HG21 ILE A 48 -2.197 -4.462 4.539 1.00 1.00 H new ATOM 0 HG22 ILE A 48 -2.717 -2.762 4.452 1.00 1.00 H new ATOM 0 HG23 ILE A 48 -3.514 -3.989 3.440 1.00 1.00 H new ATOM 0 HD11 ILE A 48 -0.833 -6.766 2.341 1.00 1.00 H new ATOM 0 HD12 ILE A 48 -0.063 -5.604 3.447 1.00 1.00 H new ATOM 0 HD13 ILE A 48 -1.789 -5.996 3.629 1.00 1.00 H new ATOM 755 N CYS A 49 -3.229 -0.279 2.458 1.00 1.00 N ATOM 756 CA CYS A 49 -3.395 0.998 3.144 1.00 1.00 C ATOM 757 C CYS A 49 -3.635 0.777 4.636 1.00 1.00 C ATOM 758 O CYS A 49 -4.484 -0.025 5.027 1.00 1.00 O ATOM 759 CB CYS A 49 -4.576 1.761 2.545 1.00 1.00 C ATOM 760 SG CYS A 49 -4.312 1.989 0.769 1.00 1.00 S ATOM 0 H CYS A 49 -4.019 -0.554 1.875 1.00 1.00 H new ATOM 0 HA CYS A 49 -2.482 1.580 3.016 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -5.502 1.213 2.718 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -4.683 2.729 3.034 1.00 1.00 H new ATOM 0 HG CYS A 49 -5.347 1.549 0.116 1.00 1.00 H new ATOM 765 N ASP A 50 -2.878 1.491 5.463 1.00 1.00 N ATOM 766 CA ASP A 50 -3.012 1.361 6.912 1.00 1.00 C ATOM 767 C ASP A 50 -3.652 2.602 7.520 1.00 1.00 C ATOM 768 O ASP A 50 -3.415 3.719 7.062 1.00 1.00 O ATOM 769 CB ASP A 50 -1.637 1.160 7.549 1.00 1.00 C ATOM 770 CG ASP A 50 -0.839 2.456 7.459 1.00 1.00 C ATOM 771 OD1 ASP A 50 -1.442 3.510 7.590 1.00 1.00 O ATOM 772 OD2 ASP A 50 0.364 2.379 7.268 1.00 1.00 O ATOM 0 H ASP A 50 -2.171 2.160 5.159 1.00 1.00 H new ATOM 0 HA ASP A 50 -3.649 0.499 7.108 1.00 1.00 H new ATOM 0 HB2 ASP A 50 -1.748 0.861 8.591 1.00 1.00 H new ATOM 0 HB3 ASP A 50 -1.104 0.356 7.041 1.00 1.00 H new ATOM 777 N TYR A 51 -4.447 2.403 8.567 1.00 1.00 N ATOM 778 CA TYR A 51 -5.083 3.524 9.250 1.00 1.00 C ATOM 779 C TYR A 51 -4.512 3.678 10.653 1.00 1.00 C ATOM 780 O TYR A 51 -4.971 3.029 11.591 1.00 1.00 O ATOM 781 CB TYR A 51 -6.598 3.315 9.351 1.00 1.00 C ATOM 782 CG TYR A 51 -7.232 3.489 7.994 1.00 1.00 C ATOM 783 CD1 TYR A 51 -6.892 2.625 6.949 1.00 1.00 C ATOM 784 CD2 TYR A 51 -8.165 4.512 7.782 1.00 1.00 C ATOM 785 CE1 TYR A 51 -7.484 2.783 5.690 1.00 1.00 C ATOM 786 CE2 TYR A 51 -8.756 4.671 6.524 1.00 1.00 C ATOM 787 CZ TYR A 51 -8.416 3.806 5.478 1.00 1.00 C ATOM 788 OH TYR A 51 -9.000 3.960 4.237 1.00 1.00 O ATOM 0 H TYR A 51 -4.665 1.486 8.958 1.00 1.00 H new ATOM 0 HA TYR A 51 -4.884 4.424 8.669 1.00 1.00 H new ATOM 0 HB2 TYR A 51 -6.811 2.318 9.736 1.00 1.00 H new ATOM 0 HB3 TYR A 51 -7.026 4.028 10.056 1.00 1.00 H new ATOM 0 HD1 TYR A 51 -6.173 1.836 7.113 1.00 1.00 H new ATOM 0 HD2 TYR A 51 -8.428 5.178 8.590 1.00 1.00 H new ATOM 0 HE1 TYR A 51 -7.222 2.116 4.882 1.00 1.00 H new ATOM 0 HE2 TYR A 51 -9.474 5.461 6.360 1.00 1.00 H new ATOM 0 HH TYR A 51 -9.624 4.715 4.260 1.00 1.00 H new ATOM 798 N CYS A 52 -3.514 4.542 10.790 1.00 1.00 N ATOM 799 CA CYS A 52 -2.910 4.793 12.094 1.00 1.00 C ATOM 800 C CYS A 52 -2.045 3.621 12.551 1.00 1.00 C ATOM 801 O CYS A 52 -0.819 3.723 12.593 1.00 1.00 O ATOM 802 CB CYS A 52 -4.012 5.046 13.124 1.00 1.00 C ATOM 803 SG CYS A 52 -5.366 5.954 12.339 1.00 1.00 S ATOM 0 H CYS A 52 -3.108 5.077 10.022 1.00 1.00 H new ATOM 0 HA CYS A 52 -2.268 5.669 12.005 1.00 1.00 H new ATOM 0 HB2 CYS A 52 -4.377 4.100 13.523 1.00 1.00 H new ATOM 0 HB3 CYS A 52 -3.616 5.615 13.965 1.00 1.00 H new ATOM 0 HG CYS A 52 -6.306 6.170 13.210 1.00 1.00 H new ATOM 808 N GLU A 53 -2.688 2.514 12.912 1.00 1.00 N ATOM 809 CA GLU A 53 -1.958 1.337 13.378 1.00 1.00 C ATOM 810 C GLU A 53 -1.229 0.654 12.225 1.00 1.00 C ATOM 811 O GLU A 53 -1.856 0.144 11.297 1.00 1.00 O ATOM 812 CB GLU A 53 -2.925 0.347 14.031 1.00 1.00 C ATOM 813 CG GLU A 53 -3.516 0.971 15.298 1.00 1.00 C ATOM 814 CD GLU A 53 -4.611 1.965 14.928 1.00 1.00 C ATOM 815 OE1 GLU A 53 -5.100 1.889 13.812 1.00 1.00 O ATOM 816 OE2 GLU A 53 -4.944 2.789 15.764 1.00 1.00 O ATOM 0 H GLU A 53 -3.702 2.406 12.892 1.00 1.00 H new ATOM 0 HA GLU A 53 -1.219 1.664 14.110 1.00 1.00 H new ATOM 0 HB2 GLU A 53 -3.722 0.088 13.334 1.00 1.00 H new ATOM 0 HB3 GLU A 53 -2.404 -0.578 14.277 1.00 1.00 H new ATOM 0 HG2 GLU A 53 -3.924 0.191 15.941 1.00 1.00 H new ATOM 0 HG3 GLU A 53 -2.733 1.474 15.865 1.00 1.00 H new ATOM 823 N TYR A 54 0.099 0.646 12.295 1.00 1.00 N ATOM 824 CA TYR A 54 0.905 0.017 11.255 1.00 1.00 C ATOM 825 C TYR A 54 0.540 -1.456 11.112 1.00 1.00 C ATOM 826 CB TYR A 54 2.391 0.145 11.597 1.00 1.00 C ATOM 827 CG TYR A 54 2.785 1.602 11.597 1.00 1.00 C ATOM 828 CD1 TYR A 54 2.598 2.378 12.748 1.00 1.00 C ATOM 829 CD2 TYR A 54 3.337 2.178 10.447 1.00 1.00 C ATOM 830 CE1 TYR A 54 2.964 3.729 12.748 1.00 1.00 C ATOM 831 CE2 TYR A 54 3.702 3.530 10.447 1.00 1.00 C ATOM 832 CZ TYR A 54 3.515 4.306 11.597 1.00 1.00 C ATOM 833 OH TYR A 54 3.876 5.638 11.597 1.00 1.00 O ATOM 0 H TYR A 54 0.636 1.064 13.055 1.00 1.00 H new ATOM 0 HA TYR A 54 0.704 0.523 10.311 1.00 1.00 H new ATOM 0 HB2 TYR A 54 2.589 -0.296 12.574 1.00 1.00 H new ATOM 0 HB3 TYR A 54 2.991 -0.405 10.871 1.00 1.00 H new ATOM 0 HD1 TYR A 54 2.171 1.934 13.635 1.00 1.00 H new ATOM 0 HD2 TYR A 54 3.481 1.580 9.560 1.00 1.00 H new ATOM 0 HE1 TYR A 54 2.821 4.327 13.636 1.00 1.00 H new ATOM 0 HE2 TYR A 54 4.128 3.974 9.559 1.00 1.00 H new ATOM 0 HH TYR A 54 4.243 5.878 10.720 1.00 1.00 H new TER 843 TYR A 54