USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 444 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 42 CYS SG : rot 163:sc= -67.8! USER MOD Set 1.2: A 47 CYS SG : rot -97:sc= -48.7! USER MOD Set 1.3: A 69 CYS SG : rot 134:sc= -62.1! USER MOD Set 1.4: A 73 CYS SG : rot -154:sc= -47! USER MOD Set 2.1: A 33 ASN : amide:sc= -7.33! C(o=-25!,f=-20!) USER MOD Set 2.2: A 36 TYR OH : rot -110:sc= -1 USER MOD Set 2.3: A 39 MET CE :methyl -126:sc= -4.84! (180deg=-5.25!) USER MOD Set 2.4: A 53 HIS : no HD1:sc= -11.8! C(o=-25!,f=-24!) USER MOD Set 3.1: A 29 CYS SG : rot -125:sc= -36.7! USER MOD Set 3.2: A 31 CYS SG : rot 57:sc= -38.4! USER MOD Set 3.3: A 56 CYS SG : rot -114:sc= -42.1! USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -1.34 USER MOD Single : A 44 ASN : amide:sc= -12.4! C(o=-12!,f=-19!) USER MOD Single : A 54 TYR OH : rot 73:sc= -0.474! USER MOD Single : A 60 LYS NZ :NH3+ -164:sc= -0.0158 (180deg=-0.333) USER MOD Single : A 61 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.142) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= -0.018 USER MOD Single : A 71 LYS NZ :NH3+ -147:sc= -0.12 (180deg=-0.866) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -0.192 X(o=-0.19,f=-0.43) USER MOD Single : A 79 GLN : amide:sc= -0.791 K(o=-0.79,f=-0.12) USER MOD Single : A 81 SER OG : rot 10:sc= 0.616 USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -11.924 10.818 3.431 1.00 25.00 N ATOM 2 CA GLN A 24 -11.147 11.271 2.286 1.00 25.00 C ATOM 3 C GLN A 24 -11.438 10.396 1.075 1.00 25.00 C ATOM 4 O GLN A 24 -11.718 9.204 1.213 1.00 25.00 O ATOM 5 CB GLN A 24 -9.654 11.224 2.616 1.00 50.00 C ATOM 6 CG GLN A 24 -9.376 12.113 3.830 1.00 50.00 C ATOM 7 CD GLN A 24 -7.913 11.998 4.250 1.00 50.00 C ATOM 8 OE1 GLN A 24 -7.214 11.074 3.833 1.00 50.00 O ATOM 9 NE2 GLN A 24 -7.409 12.889 5.059 1.00 50.00 N ATOM 0 HA GLN A 24 -11.428 12.298 2.055 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -9.348 10.199 2.824 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -9.070 11.564 1.761 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -9.612 13.150 3.591 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -10.023 11.822 4.658 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -7.991 13.653 5.402 1.00 50.00 H new ATOM 0 HE22 GLN A 24 -6.433 12.821 5.348 1.00 50.00 H new ATOM 18 N GLU A 25 -11.380 10.999 -0.107 1.00 50.00 N ATOM 19 CA GLU A 25 -11.645 10.270 -1.340 1.00 50.00 C ATOM 20 C GLU A 25 -10.730 10.757 -2.459 1.00 50.00 C ATOM 21 O GLU A 25 -11.077 11.673 -3.206 1.00 50.00 O ATOM 22 CB GLU A 25 -13.110 10.453 -1.749 1.00 50.00 C ATOM 23 CG GLU A 25 -13.447 9.498 -2.903 1.00 50.00 C ATOM 24 CD GLU A 25 -14.878 9.726 -3.396 1.00 50.00 C ATOM 25 OE1 GLU A 25 -15.566 10.558 -2.823 1.00 50.00 O ATOM 26 OE2 GLU A 25 -15.267 9.061 -4.343 1.00 50.00 O ATOM 0 H GLU A 25 -11.153 11.985 -0.237 1.00 50.00 H new ATOM 0 HA GLU A 25 -11.448 9.212 -1.166 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -13.763 10.256 -0.898 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -13.287 11.484 -2.054 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -12.746 9.650 -3.724 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -13.331 8.466 -2.573 1.00 50.00 H new ATOM 33 N GLU A 26 -9.564 10.130 -2.569 1.00 12.50 N ATOM 34 CA GLU A 26 -8.601 10.486 -3.599 1.00 12.50 C ATOM 35 C GLU A 26 -7.967 9.219 -4.169 1.00 12.50 C ATOM 36 O GLU A 26 -7.069 8.648 -3.556 1.00 12.50 O ATOM 37 CB GLU A 26 -7.509 11.394 -3.013 1.00 12.50 C ATOM 38 CG GLU A 26 -6.491 11.736 -4.108 1.00 12.50 C ATOM 39 CD GLU A 26 -5.268 12.441 -3.518 1.00 50.00 C ATOM 40 OE1 GLU A 26 -5.163 12.510 -2.302 1.00 50.00 O ATOM 41 OE2 GLU A 26 -4.448 12.901 -4.295 1.00 50.00 O ATOM 0 H GLU A 26 -9.265 9.372 -1.956 1.00 12.50 H new ATOM 0 HA GLU A 26 -9.116 11.023 -4.395 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -7.953 12.307 -2.616 1.00 12.50 H new ATOM 0 HB3 GLU A 26 -7.012 10.894 -2.182 1.00 12.50 H new ATOM 0 HG2 GLU A 26 -6.179 10.824 -4.617 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -6.958 12.376 -4.857 1.00 12.50 H new ATOM 48 N VAL A 27 -8.441 8.782 -5.339 1.00 12.50 N ATOM 49 CA VAL A 27 -7.903 7.573 -5.969 1.00 12.50 C ATOM 50 C VAL A 27 -6.384 7.536 -5.802 1.00 12.50 C ATOM 51 O VAL A 27 -5.685 8.475 -6.181 1.00 12.50 O ATOM 52 CB VAL A 27 -8.285 7.525 -7.454 1.00 16.66 C ATOM 53 CG1 VAL A 27 -9.781 7.216 -7.584 1.00 16.66 C ATOM 54 CG2 VAL A 27 -7.989 8.874 -8.111 1.00 16.66 C ATOM 0 H VAL A 27 -9.186 9.240 -5.864 1.00 12.50 H new ATOM 0 HA VAL A 27 -8.332 6.698 -5.481 1.00 12.50 H new ATOM 0 HB VAL A 27 -7.703 6.748 -7.949 1.00 16.66 H new ATOM 0 HG11 VAL A 27 -10.055 7.181 -8.638 1.00 16.66 H new ATOM 0 HG12 VAL A 27 -9.995 6.252 -7.122 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -10.358 7.994 -7.085 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -8.263 8.833 -9.165 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -8.567 9.654 -7.616 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -6.926 9.097 -8.020 1.00 16.66 H new ATOM 64 N TYR A 28 -5.890 6.471 -5.177 1.00 12.50 N ATOM 65 CA TYR A 28 -4.461 6.355 -4.900 1.00 12.50 C ATOM 66 C TYR A 28 -3.717 5.472 -5.914 1.00 12.50 C ATOM 67 O TYR A 28 -3.247 5.969 -6.939 1.00 12.50 O ATOM 68 CB TYR A 28 -4.271 5.801 -3.489 1.00 12.50 C ATOM 69 CG TYR A 28 -5.116 6.583 -2.506 1.00 12.50 C ATOM 70 CD1 TYR A 28 -4.724 7.869 -2.117 1.00 12.50 C ATOM 71 CD2 TYR A 28 -6.279 6.015 -1.973 1.00 12.50 C ATOM 72 CE1 TYR A 28 -5.497 8.587 -1.195 1.00 12.50 C ATOM 73 CE2 TYR A 28 -7.052 6.733 -1.055 1.00 12.50 C ATOM 74 CZ TYR A 28 -6.662 8.017 -0.665 1.00 12.50 C ATOM 75 OH TYR A 28 -7.422 8.720 0.246 1.00 12.50 O ATOM 0 H TYR A 28 -6.452 5.683 -4.855 1.00 12.50 H new ATOM 0 HA TYR A 28 -4.031 7.353 -4.986 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -4.550 4.748 -3.463 1.00 12.50 H new ATOM 0 HB3 TYR A 28 -3.220 5.860 -3.205 1.00 12.50 H new ATOM 0 HD1 TYR A 28 -3.826 8.308 -2.527 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -6.580 5.021 -2.271 1.00 12.50 H new ATOM 0 HE1 TYR A 28 -5.195 9.579 -0.893 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -7.951 6.295 -0.647 1.00 12.50 H new ATOM 0 HH TYR A 28 -8.196 8.181 0.512 1.00 12.50 H new ATOM 85 N CYS A 29 -3.577 4.180 -5.594 1.00 12.50 N ATOM 86 CA CYS A 29 -2.848 3.228 -6.450 1.00 12.50 C ATOM 87 C CYS A 29 -3.078 3.494 -7.942 1.00 12.50 C ATOM 88 O CYS A 29 -4.102 4.056 -8.336 1.00 12.50 O ATOM 89 CB CYS A 29 -3.244 1.790 -6.070 1.00 12.50 C ATOM 90 SG CYS A 29 -4.045 0.916 -7.471 1.00 12.50 S ATOM 0 H CYS A 29 -3.960 3.765 -4.745 1.00 12.50 H new ATOM 0 HA CYS A 29 -1.780 3.364 -6.278 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -2.357 1.239 -5.756 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -3.924 1.812 -5.218 1.00 12.50 H new ATOM 0 HG CYS A 29 -5.200 0.456 -7.092 1.00 12.50 H new ATOM 95 N PHE A 30 -2.100 3.097 -8.765 1.00 12.50 N ATOM 96 CA PHE A 30 -2.173 3.305 -10.218 1.00 12.50 C ATOM 97 C PHE A 30 -3.377 2.578 -10.836 1.00 12.50 C ATOM 98 O PHE A 30 -3.497 2.483 -12.056 1.00 12.50 O ATOM 99 CB PHE A 30 -0.869 2.830 -10.881 1.00 16.66 C ATOM 100 CG PHE A 30 -0.677 1.348 -10.651 1.00 16.66 C ATOM 101 CD1 PHE A 30 -0.165 0.888 -9.431 1.00 16.66 C ATOM 102 CD2 PHE A 30 -1.010 0.435 -11.657 1.00 16.66 C ATOM 103 CE1 PHE A 30 0.010 -0.483 -9.219 1.00 50.00 C ATOM 104 CE2 PHE A 30 -0.836 -0.937 -11.446 1.00 50.00 C ATOM 105 CZ PHE A 30 -0.326 -1.396 -10.225 1.00 50.00 C ATOM 0 H PHE A 30 -1.249 2.630 -8.451 1.00 12.50 H new ATOM 0 HA PHE A 30 -2.304 4.372 -10.397 1.00 12.50 H new ATOM 0 HB2 PHE A 30 -0.899 3.039 -11.950 1.00 16.66 H new ATOM 0 HB3 PHE A 30 -0.022 3.382 -10.472 1.00 16.66 H new ATOM 0 HD1 PHE A 30 0.095 1.592 -8.654 1.00 16.66 H new ATOM 0 HD2 PHE A 30 -1.402 0.790 -12.599 1.00 16.66 H new ATOM 0 HE1 PHE A 30 0.405 -0.838 -8.278 1.00 50.00 H new ATOM 0 HE2 PHE A 30 -1.094 -1.641 -12.223 1.00 50.00 H new ATOM 0 HZ PHE A 30 -0.192 -2.455 -10.060 1.00 50.00 H new ATOM 115 N CYS A 31 -4.265 2.083 -9.982 1.00 12.50 N ATOM 116 CA CYS A 31 -5.464 1.378 -10.426 1.00 12.50 C ATOM 117 C CYS A 31 -6.621 2.366 -10.597 1.00 12.50 C ATOM 118 O CYS A 31 -7.745 1.987 -10.927 1.00 12.50 O ATOM 119 CB CYS A 31 -5.815 0.309 -9.392 1.00 12.50 C ATOM 120 SG CYS A 31 -4.634 0.437 -7.995 1.00 12.50 S ATOM 0 H CYS A 31 -4.177 2.157 -8.969 1.00 12.50 H new ATOM 0 HA CYS A 31 -5.282 0.903 -11.390 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -6.837 0.446 -9.038 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -5.764 -0.683 -9.841 1.00 12.50 H new ATOM 0 HG CYS A 31 -4.684 1.635 -7.493 1.00 12.50 H new ATOM 125 N ARG A 32 -6.306 3.645 -10.395 1.00 12.50 N ATOM 126 CA ARG A 32 -7.279 4.733 -10.549 1.00 12.50 C ATOM 127 C ARG A 32 -8.558 4.515 -9.744 1.00 12.50 C ATOM 128 O ARG A 32 -9.660 4.747 -10.235 1.00 12.50 O ATOM 129 CB ARG A 32 -7.632 4.915 -12.024 1.00 12.50 C ATOM 130 CG ARG A 32 -6.609 5.849 -12.674 1.00 12.50 C ATOM 131 CD ARG A 32 -7.086 6.268 -14.069 1.00 50.00 C ATOM 132 NE ARG A 32 -7.545 5.103 -14.823 1.00 50.00 N ATOM 133 CZ ARG A 32 -8.835 4.778 -14.893 1.00 50.00 C ATOM 134 NH1 ARG A 32 -9.730 5.492 -14.266 1.00 50.00 N ATOM 135 NH2 ARG A 32 -9.201 3.737 -15.591 1.00 50.00 N ATOM 0 H ARG A 32 -5.375 3.958 -10.121 1.00 12.50 H new ATOM 0 HA ARG A 32 -6.802 5.632 -10.157 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -7.635 3.950 -12.531 1.00 12.50 H new ATOM 0 HB3 ARG A 32 -8.635 5.330 -12.122 1.00 12.50 H new ATOM 0 HG2 ARG A 32 -6.464 6.732 -12.051 1.00 12.50 H new ATOM 0 HG3 ARG A 32 -5.644 5.348 -12.747 1.00 12.50 H new ATOM 0 HD2 ARG A 32 -7.895 6.993 -13.981 1.00 50.00 H new ATOM 0 HD3 ARG A 32 -6.274 6.759 -14.605 1.00 50.00 H new ATOM 0 HE ARG A 32 -6.860 4.524 -15.308 1.00 50.00 H new ATOM 0 HH11 ARG A 32 -9.443 6.304 -13.719 1.00 50.00 H new ATOM 0 HH12 ARG A 32 -10.716 5.238 -14.323 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -8.501 3.178 -16.079 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -10.187 3.483 -15.649 1.00 50.00 H new ATOM 149 N ASN A 33 -8.407 4.121 -8.495 1.00 12.50 N ATOM 150 CA ASN A 33 -9.563 3.936 -7.625 1.00 12.50 C ATOM 151 C ASN A 33 -9.197 4.379 -6.219 1.00 12.50 C ATOM 152 O ASN A 33 -8.019 4.544 -5.903 1.00 12.50 O ATOM 153 CB ASN A 33 -10.069 2.486 -7.636 1.00 12.50 C ATOM 154 CG ASN A 33 -8.942 1.509 -7.350 1.00 12.50 C ATOM 155 OD1 ASN A 33 -8.874 0.449 -7.968 1.00 50.00 O ATOM 156 ND2 ASN A 33 -8.056 1.794 -6.443 1.00 50.00 N ATOM 0 H ASN A 33 -7.507 3.923 -8.058 1.00 12.50 H new ATOM 0 HA ASN A 33 -10.383 4.548 -8.000 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -10.855 2.367 -6.890 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -10.512 2.260 -8.606 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -7.302 1.137 -6.243 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -8.115 2.675 -5.932 1.00 50.00 H new ATOM 163 N VAL A 34 -10.203 4.612 -5.391 1.00 12.50 N ATOM 164 CA VAL A 34 -9.956 5.088 -4.038 1.00 12.50 C ATOM 165 C VAL A 34 -10.079 3.974 -3.004 1.00 12.50 C ATOM 166 O VAL A 34 -10.161 2.797 -3.339 1.00 12.50 O ATOM 167 CB VAL A 34 -10.938 6.216 -3.713 1.00 12.50 C ATOM 168 CG1 VAL A 34 -12.200 5.641 -3.069 1.00 12.50 C ATOM 169 CG2 VAL A 34 -10.282 7.208 -2.757 1.00 12.50 C ATOM 0 H VAL A 34 -11.187 4.482 -5.627 1.00 12.50 H new ATOM 0 HA VAL A 34 -8.931 5.456 -3.993 1.00 12.50 H new ATOM 0 HB VAL A 34 -11.210 6.728 -4.636 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -12.893 6.451 -2.841 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -12.673 4.941 -3.758 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -11.934 5.121 -2.149 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -10.983 8.010 -2.527 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -10.002 6.696 -1.836 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -9.391 7.628 -3.223 1.00 12.50 H new ATOM 179 N SER A 35 -10.091 4.381 -1.740 1.00 12.50 N ATOM 180 CA SER A 35 -10.207 3.449 -0.625 1.00 12.50 C ATOM 181 C SER A 35 -11.620 2.883 -0.533 1.00 12.50 C ATOM 182 O SER A 35 -12.486 3.474 0.113 1.00 12.50 O ATOM 183 CB SER A 35 -9.866 4.175 0.682 1.00 12.50 C ATOM 184 OG SER A 35 -9.828 3.238 1.751 1.00 12.50 O ATOM 0 H SER A 35 -10.021 5.359 -1.460 1.00 12.50 H new ATOM 0 HA SER A 35 -9.513 2.625 -0.789 1.00 12.50 H new ATOM 0 HB2 SER A 35 -8.903 4.677 0.591 1.00 12.50 H new ATOM 0 HB3 SER A 35 -10.609 4.946 0.887 1.00 12.50 H new ATOM 0 HG SER A 35 -9.609 3.703 2.586 1.00 12.50 H new ATOM 190 N TYR A 36 -11.844 1.723 -1.152 1.00 12.50 N ATOM 191 CA TYR A 36 -13.159 1.095 -1.084 1.00 12.50 C ATOM 192 C TYR A 36 -13.418 0.634 0.344 1.00 12.50 C ATOM 193 O TYR A 36 -14.565 0.526 0.778 1.00 12.50 O ATOM 194 CB TYR A 36 -13.272 -0.110 -2.030 1.00 12.50 C ATOM 195 CG TYR A 36 -12.000 -0.316 -2.822 1.00 12.50 C ATOM 196 CD1 TYR A 36 -11.670 0.556 -3.867 1.00 12.50 C ATOM 197 CD2 TYR A 36 -11.160 -1.398 -2.525 1.00 12.50 C ATOM 198 CE1 TYR A 36 -10.497 0.351 -4.607 1.00 12.50 C ATOM 199 CE2 TYR A 36 -9.992 -1.605 -3.271 1.00 12.50 C ATOM 200 CZ TYR A 36 -9.660 -0.730 -4.313 1.00 12.50 C ATOM 201 OH TYR A 36 -8.512 -0.940 -5.051 1.00 12.50 O ATOM 0 H TYR A 36 -11.148 1.211 -1.694 1.00 12.50 H new ATOM 0 HA TYR A 36 -13.899 1.833 -1.394 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -13.491 -1.008 -1.452 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -14.107 0.041 -2.714 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -12.319 1.386 -4.103 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -11.413 -2.073 -1.721 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -10.239 1.030 -5.406 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -9.347 -2.440 -3.042 1.00 12.50 H new ATOM 0 HH TYR A 36 -8.621 -1.742 -5.604 1.00 12.50 H new ATOM 211 N GLY A 37 -12.334 0.378 1.072 1.00 16.66 N ATOM 212 CA GLY A 37 -12.435 -0.058 2.457 1.00 16.66 C ATOM 213 C GLY A 37 -11.052 -0.281 3.062 1.00 16.66 C ATOM 214 O GLY A 37 -10.523 0.586 3.756 1.00 16.66 O ATOM 0 H GLY A 37 -11.379 0.465 0.725 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -12.974 0.689 3.039 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -13.012 -0.981 2.510 1.00 16.66 H new ATOM 218 N PRO A 38 -10.467 -1.426 2.810 1.00 12.50 N ATOM 219 CA PRO A 38 -9.116 -1.786 3.334 1.00 12.50 C ATOM 220 C PRO A 38 -7.989 -1.157 2.508 1.00 12.50 C ATOM 221 O PRO A 38 -7.814 -1.481 1.332 1.00 12.50 O ATOM 222 CB PRO A 38 -9.108 -3.308 3.224 1.00 50.00 C ATOM 223 CG PRO A 38 -9.991 -3.622 2.061 1.00 50.00 C ATOM 224 CD PRO A 38 -11.037 -2.509 1.989 1.00 50.00 C ATOM 0 HA PRO A 38 -8.943 -1.422 4.347 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -8.098 -3.686 3.065 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -9.481 -3.771 4.138 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -9.413 -3.670 1.138 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -10.468 -4.594 2.189 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -11.204 -2.185 0.962 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.999 -2.841 2.379 1.00 50.00 H new ATOM 232 N MET A 39 -7.242 -0.246 3.133 1.00 12.50 N ATOM 233 CA MET A 39 -6.147 0.444 2.452 1.00 12.50 C ATOM 234 C MET A 39 -4.858 0.406 3.275 1.00 12.50 C ATOM 235 O MET A 39 -4.850 -0.042 4.421 1.00 12.50 O ATOM 236 CB MET A 39 -6.545 1.903 2.221 1.00 12.50 C ATOM 237 CG MET A 39 -7.224 2.050 0.861 1.00 12.50 C ATOM 238 SD MET A 39 -6.873 3.697 0.202 1.00 12.50 S ATOM 239 CE MET A 39 -5.227 3.324 -0.443 1.00 12.50 C ATOM 0 H MET A 39 -7.375 0.030 4.106 1.00 12.50 H new ATOM 0 HA MET A 39 -5.962 -0.064 1.505 1.00 12.50 H new ATOM 0 HB2 MET A 39 -7.219 2.234 3.011 1.00 12.50 H new ATOM 0 HB3 MET A 39 -5.662 2.541 2.267 1.00 12.50 H new ATOM 0 HG2 MET A 39 -6.861 1.285 0.175 1.00 12.50 H new ATOM 0 HG3 MET A 39 -8.300 1.906 0.960 1.00 12.50 H new ATOM 0 HE1 MET A 39 -4.508 4.038 -0.040 1.00 12.50 H new ATOM 0 HE2 MET A 39 -4.941 2.315 -0.148 1.00 12.50 H new ATOM 0 HE3 MET A 39 -5.238 3.394 -1.531 1.00 12.50 H new ATOM 249 N VAL A 40 -3.772 0.895 2.673 1.00 12.50 N ATOM 250 CA VAL A 40 -2.472 0.935 3.340 1.00 12.50 C ATOM 251 C VAL A 40 -1.544 1.920 2.631 1.00 12.50 C ATOM 252 O VAL A 40 -1.652 2.122 1.422 1.00 12.50 O ATOM 253 CB VAL A 40 -1.830 -0.457 3.338 1.00 12.50 C ATOM 254 CG1 VAL A 40 -1.530 -0.877 1.894 1.00 12.50 C ATOM 255 CG2 VAL A 40 -0.524 -0.429 4.149 1.00 12.50 C ATOM 0 H VAL A 40 -3.769 1.269 1.724 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.625 1.260 4.369 1.00 12.50 H new ATOM 0 HB VAL A 40 -2.517 -1.172 3.791 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -1.073 -1.867 1.890 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -2.458 -0.903 1.323 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -0.845 -0.160 1.441 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -0.072 -1.421 4.145 1.00 12.50 H new ATOM 0 HG22 VAL A 40 0.166 0.287 3.703 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -0.740 -0.133 5.176 1.00 12.50 H new ATOM 265 N ALA A 41 -0.632 2.524 3.389 1.00 12.50 N ATOM 266 CA ALA A 41 0.314 3.484 2.819 1.00 12.50 C ATOM 267 C ALA A 41 1.692 2.844 2.629 1.00 12.50 C ATOM 268 O ALA A 41 2.161 2.100 3.489 1.00 12.50 O ATOM 269 CB ALA A 41 0.435 4.699 3.743 1.00 50.00 C ATOM 0 H ALA A 41 -0.527 2.369 4.392 1.00 12.50 H new ATOM 0 HA ALA A 41 -0.059 3.799 1.844 1.00 12.50 H new ATOM 0 HB1 ALA A 41 1.140 5.412 3.316 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -0.541 5.173 3.850 1.00 50.00 H new ATOM 0 HB3 ALA A 41 0.792 4.378 4.722 1.00 50.00 H new ATOM 275 N CYS A 42 2.336 3.149 1.494 1.00 12.50 N ATOM 276 CA CYS A 42 3.668 2.608 1.193 1.00 12.50 C ATOM 277 C CYS A 42 4.624 2.855 2.365 1.00 12.50 C ATOM 278 O CYS A 42 5.187 3.942 2.500 1.00 12.50 O ATOM 279 CB CYS A 42 4.232 3.274 -0.081 1.00 12.50 C ATOM 280 SG CYS A 42 5.278 2.048 -1.035 1.00 12.50 S ATOM 0 H CYS A 42 1.959 3.764 0.773 1.00 12.50 H new ATOM 0 HA CYS A 42 3.576 1.534 1.031 1.00 12.50 H new ATOM 0 HB2 CYS A 42 3.414 3.631 -0.707 1.00 12.50 H new ATOM 0 HB3 CYS A 42 4.831 4.144 0.188 1.00 12.50 H new ATOM 0 HG CYS A 42 5.445 2.475 -2.252 1.00 12.50 H new ATOM 285 N ASP A 43 4.804 1.836 3.214 1.00 12.50 N ATOM 286 CA ASP A 43 5.697 1.963 4.364 1.00 12.50 C ATOM 287 C ASP A 43 7.144 1.774 3.924 1.00 12.50 C ATOM 288 O ASP A 43 7.886 0.969 4.491 1.00 12.50 O ATOM 289 CB ASP A 43 5.338 0.926 5.436 1.00 12.50 C ATOM 290 CG ASP A 43 6.066 1.243 6.746 1.00 12.50 C ATOM 291 OD1 ASP A 43 6.749 2.255 6.801 1.00 12.50 O ATOM 292 OD2 ASP A 43 5.932 0.467 7.677 1.00 12.50 O ATOM 0 H ASP A 43 4.349 0.928 3.126 1.00 12.50 H new ATOM 0 HA ASP A 43 5.580 2.960 4.788 1.00 12.50 H new ATOM 0 HB2 ASP A 43 4.261 0.922 5.602 1.00 12.50 H new ATOM 0 HB3 ASP A 43 5.611 -0.072 5.092 1.00 12.50 H new ATOM 297 N ASN A 44 7.526 2.528 2.902 1.00 12.50 N ATOM 298 CA ASN A 44 8.876 2.461 2.356 1.00 12.50 C ATOM 299 C ASN A 44 9.476 3.862 2.270 1.00 12.50 C ATOM 300 O ASN A 44 8.861 4.766 1.700 1.00 12.50 O ATOM 301 CB ASN A 44 8.821 1.822 0.958 1.00 12.50 C ATOM 302 CG ASN A 44 10.045 2.200 0.123 1.00 12.50 C ATOM 303 OD1 ASN A 44 11.111 2.489 0.664 1.00 12.50 O ATOM 304 ND2 ASN A 44 9.954 2.199 -1.178 1.00 12.50 N ATOM 0 H ASN A 44 6.916 3.197 2.432 1.00 12.50 H new ATOM 0 HA ASN A 44 9.504 1.855 3.009 1.00 12.50 H new ATOM 0 HB2 ASN A 44 8.765 0.738 1.054 1.00 12.50 H new ATOM 0 HB3 ASN A 44 7.915 2.144 0.445 1.00 12.50 H new ATOM 0 HD21 ASN A 44 10.767 2.438 -1.746 1.00 12.50 H new ATOM 0 HD22 ASN A 44 9.070 1.959 -1.627 1.00 12.50 H new ATOM 311 N PRO A 45 10.660 4.054 2.813 1.00 12.50 N ATOM 312 CA PRO A 45 11.361 5.370 2.784 1.00 12.50 C ATOM 313 C PRO A 45 11.194 6.060 1.432 1.00 12.50 C ATOM 314 O PRO A 45 11.150 7.289 1.347 1.00 12.50 O ATOM 315 CB PRO A 45 12.818 4.996 3.051 1.00 25.00 C ATOM 316 CG PRO A 45 12.753 3.765 3.895 1.00 25.00 C ATOM 317 CD PRO A 45 11.460 3.034 3.515 1.00 25.00 C ATOM 0 HA PRO A 45 10.967 6.080 3.511 1.00 12.50 H new ATOM 0 HB2 PRO A 45 13.354 4.809 2.121 1.00 25.00 H new ATOM 0 HB3 PRO A 45 13.344 5.800 3.566 1.00 25.00 H new ATOM 0 HG2 PRO A 45 13.622 3.130 3.720 1.00 25.00 H new ATOM 0 HG3 PRO A 45 12.755 4.022 4.954 1.00 25.00 H new ATOM 0 HD2 PRO A 45 11.662 2.176 2.874 1.00 25.00 H new ATOM 0 HD3 PRO A 45 10.941 2.658 4.397 1.00 25.00 H new ATOM 325 N ALA A 46 11.063 5.248 0.383 1.00 12.50 N ATOM 326 CA ALA A 46 10.854 5.760 -0.965 1.00 12.50 C ATOM 327 C ALA A 46 9.379 5.600 -1.330 1.00 12.50 C ATOM 328 O ALA A 46 8.562 6.447 -0.970 1.00 12.50 O ATOM 329 CB ALA A 46 11.739 5.010 -1.967 1.00 50.00 C ATOM 0 H ALA A 46 11.099 4.230 0.445 1.00 12.50 H new ATOM 0 HA ALA A 46 11.127 6.815 -1.001 1.00 12.50 H new ATOM 0 HB1 ALA A 46 11.570 5.405 -2.969 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.787 5.142 -1.697 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.490 3.949 -1.949 1.00 50.00 H new ATOM 335 N CYS A 47 9.039 4.501 -2.017 1.00 12.50 N ATOM 336 CA CYS A 47 7.646 4.234 -2.398 1.00 12.50 C ATOM 337 C CYS A 47 7.045 5.453 -3.122 1.00 12.50 C ATOM 338 O CYS A 47 6.644 6.426 -2.482 1.00 12.50 O ATOM 339 CB CYS A 47 6.822 3.923 -1.137 1.00 12.50 C ATOM 340 SG CYS A 47 6.169 2.194 -1.157 1.00 12.50 S ATOM 0 H CYS A 47 9.703 3.788 -2.318 1.00 12.50 H new ATOM 0 HA CYS A 47 7.621 3.379 -3.073 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.442 4.068 -0.252 1.00 12.50 H new ATOM 0 HB3 CYS A 47 5.991 4.625 -1.063 1.00 12.50 H new ATOM 0 HG CYS A 47 4.945 2.197 -1.596 1.00 12.50 H new ATOM 345 N PRO A 48 6.987 5.419 -4.433 1.00 12.50 N ATOM 346 CA PRO A 48 6.441 6.539 -5.265 1.00 12.50 C ATOM 347 C PRO A 48 5.223 7.235 -4.646 1.00 12.50 C ATOM 348 O PRO A 48 5.098 8.458 -4.721 1.00 12.50 O ATOM 349 CB PRO A 48 6.074 5.841 -6.572 1.00 25.00 C ATOM 350 CG PRO A 48 7.061 4.728 -6.702 1.00 25.00 C ATOM 351 CD PRO A 48 7.439 4.300 -5.280 1.00 25.00 C ATOM 0 HA PRO A 48 7.163 7.348 -5.376 1.00 12.50 H new ATOM 0 HB2 PRO A 48 5.052 5.462 -6.544 1.00 25.00 H new ATOM 0 HB3 PRO A 48 6.137 6.526 -7.417 1.00 25.00 H new ATOM 0 HG2 PRO A 48 6.631 3.893 -7.255 1.00 25.00 H new ATOM 0 HG3 PRO A 48 7.942 5.056 -7.254 1.00 25.00 H new ATOM 0 HD2 PRO A 48 6.949 3.367 -5.002 1.00 25.00 H new ATOM 0 HD3 PRO A 48 8.513 4.137 -5.185 1.00 25.00 H new ATOM 359 N PHE A 49 4.331 6.457 -4.039 1.00 12.50 N ATOM 360 CA PHE A 49 3.134 7.022 -3.413 1.00 12.50 C ATOM 361 C PHE A 49 3.049 6.570 -1.956 1.00 12.50 C ATOM 362 O PHE A 49 3.941 5.877 -1.468 1.00 12.50 O ATOM 363 CB PHE A 49 1.881 6.581 -4.185 1.00 50.00 C ATOM 364 CG PHE A 49 1.328 7.744 -4.974 1.00 50.00 C ATOM 365 CD1 PHE A 49 2.004 8.203 -6.113 1.00 50.00 C ATOM 366 CD2 PHE A 49 0.135 8.358 -4.575 1.00 50.00 C ATOM 367 CE1 PHE A 49 1.488 9.275 -6.849 1.00 50.00 C ATOM 368 CE2 PHE A 49 -0.381 9.430 -5.312 1.00 50.00 C ATOM 369 CZ PHE A 49 0.294 9.889 -6.449 1.00 50.00 C ATOM 0 H PHE A 49 4.410 5.443 -3.966 1.00 12.50 H new ATOM 0 HA PHE A 49 3.194 8.110 -3.440 1.00 12.50 H new ATOM 0 HB2 PHE A 49 2.128 5.759 -4.857 1.00 50.00 H new ATOM 0 HB3 PHE A 49 1.127 6.210 -3.491 1.00 50.00 H new ATOM 0 HD1 PHE A 49 2.924 7.729 -6.423 1.00 50.00 H new ATOM 0 HD2 PHE A 49 -0.387 8.004 -3.698 1.00 50.00 H new ATOM 0 HE1 PHE A 49 2.010 9.629 -7.726 1.00 50.00 H new ATOM 0 HE2 PHE A 49 -1.301 9.904 -5.003 1.00 50.00 H new ATOM 0 HZ PHE A 49 -0.105 10.716 -7.018 1.00 50.00 H new ATOM 379 N GLU A 50 1.984 6.968 -1.258 1.00 12.50 N ATOM 380 CA GLU A 50 1.824 6.586 0.148 1.00 12.50 C ATOM 381 C GLU A 50 0.383 6.180 0.440 1.00 12.50 C ATOM 382 O GLU A 50 -0.116 6.369 1.548 1.00 12.50 O ATOM 383 CB GLU A 50 2.239 7.742 1.064 1.00 12.50 C ATOM 384 CG GLU A 50 3.767 7.765 1.191 1.00 12.50 C ATOM 385 CD GLU A 50 4.197 8.621 2.385 1.00 12.50 C ATOM 386 OE1 GLU A 50 3.446 9.505 2.766 1.00 12.50 O ATOM 387 OE2 GLU A 50 5.278 8.380 2.897 1.00 12.50 O ATOM 0 H GLU A 50 1.231 7.544 -1.634 1.00 12.50 H new ATOM 0 HA GLU A 50 2.470 5.730 0.342 1.00 12.50 H new ATOM 0 HB2 GLU A 50 1.882 8.689 0.658 1.00 12.50 H new ATOM 0 HB3 GLU A 50 1.783 7.624 2.047 1.00 12.50 H new ATOM 0 HG2 GLU A 50 4.142 6.749 1.312 1.00 12.50 H new ATOM 0 HG3 GLU A 50 4.207 8.161 0.276 1.00 12.50 H new ATOM 394 N TRP A 51 -0.269 5.610 -0.563 1.00 12.50 N ATOM 395 CA TRP A 51 -1.648 5.160 -0.423 1.00 12.50 C ATOM 396 C TRP A 51 -1.946 4.108 -1.492 1.00 12.50 C ATOM 397 O TRP A 51 -1.891 4.392 -2.687 1.00 12.50 O ATOM 398 CB TRP A 51 -2.613 6.341 -0.584 1.00 12.50 C ATOM 399 CG TRP A 51 -2.637 7.185 0.659 1.00 12.50 C ATOM 400 CD1 TRP A 51 -2.109 8.427 0.765 1.00 12.50 C ATOM 401 CD2 TRP A 51 -3.226 6.882 1.960 1.00 12.50 C ATOM 402 NE1 TRP A 51 -2.330 8.902 2.047 1.00 12.50 N ATOM 403 CE2 TRP A 51 -3.013 7.987 2.821 1.00 12.50 C ATOM 404 CE3 TRP A 51 -3.914 5.768 2.473 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -3.467 7.986 4.141 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -4.371 5.764 3.801 1.00 12.50 C ATOM 407 CH2 TRP A 51 -4.149 6.870 4.633 1.00 12.50 C ATOM 0 H TRP A 51 0.135 5.447 -1.485 1.00 12.50 H new ATOM 0 HA TRP A 51 -1.783 4.729 0.569 1.00 12.50 H new ATOM 0 HB2 TRP A 51 -2.311 6.950 -1.436 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -3.616 5.970 -0.797 1.00 12.50 H new ATOM 0 HD1 TRP A 51 -1.598 8.961 -0.023 1.00 12.50 H new ATOM 0 HE1 TRP A 51 -2.025 9.817 2.379 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -4.092 4.910 1.842 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 -3.293 8.841 4.777 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -4.897 4.902 4.184 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -4.505 6.860 5.653 1.00 12.50 H new ATOM 418 N PHE A 52 -2.237 2.887 -1.057 1.00 12.50 N ATOM 419 CA PHE A 52 -2.522 1.798 -1.987 1.00 12.50 C ATOM 420 C PHE A 52 -3.595 0.887 -1.406 1.00 12.50 C ATOM 421 O PHE A 52 -3.570 0.563 -0.219 1.00 12.50 O ATOM 422 CB PHE A 52 -1.251 0.980 -2.270 1.00 12.50 C ATOM 423 CG PHE A 52 -0.143 1.889 -2.758 1.00 12.50 C ATOM 424 CD1 PHE A 52 0.411 2.838 -1.894 1.00 12.50 C ATOM 425 CD2 PHE A 52 0.334 1.781 -4.073 1.00 12.50 C ATOM 426 CE1 PHE A 52 1.434 3.681 -2.337 1.00 12.50 C ATOM 427 CE2 PHE A 52 1.361 2.624 -4.515 1.00 12.50 C ATOM 428 CZ PHE A 52 1.910 3.573 -3.646 1.00 12.50 C ATOM 0 H PHE A 52 -2.282 2.626 -0.072 1.00 12.50 H new ATOM 0 HA PHE A 52 -2.878 2.229 -2.923 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -0.934 0.462 -1.365 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.461 0.216 -3.018 1.00 12.50 H new ATOM 0 HD1 PHE A 52 0.047 2.920 -0.880 1.00 12.50 H new ATOM 0 HD2 PHE A 52 -0.090 1.049 -4.744 1.00 12.50 H new ATOM 0 HE1 PHE A 52 1.856 4.416 -1.668 1.00 12.50 H new ATOM 0 HE2 PHE A 52 1.729 2.542 -5.527 1.00 12.50 H new ATOM 0 HZ PHE A 52 2.702 4.223 -3.987 1.00 12.50 H new ATOM 438 N HIS A 53 -4.538 0.490 -2.249 1.00 12.50 N ATOM 439 CA HIS A 53 -5.626 -0.378 -1.812 1.00 12.50 C ATOM 440 C HIS A 53 -5.239 -1.835 -1.987 1.00 12.50 C ATOM 441 O HIS A 53 -4.267 -2.150 -2.671 1.00 12.50 O ATOM 442 CB HIS A 53 -6.898 -0.092 -2.617 1.00 12.50 C ATOM 443 CG HIS A 53 -6.821 1.282 -3.224 1.00 12.50 C ATOM 444 ND1 HIS A 53 -6.122 1.529 -4.390 1.00 12.50 N ATOM 445 CD2 HIS A 53 -7.343 2.489 -2.838 1.00 12.50 C ATOM 446 CE1 HIS A 53 -6.240 2.839 -4.666 1.00 12.50 C ATOM 447 NE2 HIS A 53 -6.975 3.471 -3.752 1.00 12.50 N ATOM 0 H HIS A 53 -4.573 0.752 -3.234 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.817 -0.178 -0.758 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -7.018 -0.839 -3.401 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -7.772 -0.165 -1.970 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -7.948 2.653 -1.958 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -5.794 3.320 -5.524 1.00 12.50 H new ATOM 0 HE2 HIS A 53 -7.216 4.462 -3.728 1.00 12.50 H new ATOM 456 N TYR A 54 -6.002 -2.720 -1.362 1.00 12.50 N ATOM 457 CA TYR A 54 -5.719 -4.144 -1.456 1.00 12.50 C ATOM 458 C TYR A 54 -6.242 -4.686 -2.778 1.00 12.50 C ATOM 459 O TYR A 54 -5.792 -5.728 -3.252 1.00 12.50 O ATOM 460 CB TYR A 54 -6.341 -4.883 -0.272 1.00 12.50 C ATOM 461 CG TYR A 54 -5.824 -4.296 1.028 1.00 12.50 C ATOM 462 CD1 TYR A 54 -4.819 -3.311 1.029 1.00 12.50 C ATOM 463 CD2 TYR A 54 -6.361 -4.732 2.239 1.00 12.50 C ATOM 464 CE1 TYR A 54 -4.364 -2.775 2.234 1.00 12.50 C ATOM 465 CE2 TYR A 54 -5.904 -4.190 3.445 1.00 12.50 C ATOM 466 CZ TYR A 54 -4.907 -3.211 3.442 1.00 50.00 C ATOM 467 OH TYR A 54 -4.458 -2.675 4.631 1.00 50.00 O ATOM 0 H TYR A 54 -6.813 -2.481 -0.791 1.00 12.50 H new ATOM 0 HA TYR A 54 -4.641 -4.302 -1.422 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -7.427 -4.803 -0.311 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -6.097 -5.944 -0.325 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -4.399 -2.969 0.095 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -7.131 -5.489 2.246 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -3.590 -2.021 2.231 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -6.323 -4.529 4.381 1.00 12.50 H new ATOM 0 HH TYR A 54 -4.799 -1.761 4.727 1.00 50.00 H new ATOM 477 N GLY A 55 -7.160 -3.939 -3.390 1.00 12.50 N ATOM 478 CA GLY A 55 -7.700 -4.317 -4.686 1.00 12.50 C ATOM 479 C GLY A 55 -6.667 -3.985 -5.753 1.00 12.50 C ATOM 480 O GLY A 55 -6.486 -4.719 -6.724 1.00 12.50 O ATOM 0 H GLY A 55 -7.541 -3.073 -3.008 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -7.934 -5.381 -4.703 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.630 -3.783 -4.880 1.00 12.50 H new ATOM 484 N CYS A 56 -5.973 -2.872 -5.528 1.00 12.50 N ATOM 485 CA CYS A 56 -4.922 -2.419 -6.426 1.00 12.50 C ATOM 486 C CYS A 56 -3.750 -3.393 -6.366 1.00 12.50 C ATOM 487 O CYS A 56 -3.240 -3.838 -7.395 1.00 12.50 O ATOM 488 CB CYS A 56 -4.444 -1.033 -5.980 1.00 12.50 C ATOM 489 SG CYS A 56 -4.519 0.158 -7.368 1.00 12.50 S ATOM 0 H CYS A 56 -6.124 -2.265 -4.723 1.00 12.50 H new ATOM 0 HA CYS A 56 -5.307 -2.370 -7.445 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -5.063 -0.678 -5.156 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.422 -1.099 -5.606 1.00 12.50 H new ATOM 0 HG CYS A 56 -3.315 0.531 -7.685 1.00 12.50 H new ATOM 494 N VAL A 57 -3.323 -3.692 -5.143 1.00 12.50 N ATOM 495 CA VAL A 57 -2.197 -4.589 -4.917 1.00 12.50 C ATOM 496 C VAL A 57 -2.689 -6.000 -4.571 1.00 12.50 C ATOM 497 O VAL A 57 -3.638 -6.499 -5.185 1.00 12.50 O ATOM 498 CB VAL A 57 -1.335 -4.021 -3.781 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.019 -2.547 -4.061 1.00 12.50 C ATOM 500 CG2 VAL A 57 -2.092 -4.125 -2.455 1.00 12.50 C ATOM 0 H VAL A 57 -3.743 -3.323 -4.290 1.00 12.50 H new ATOM 0 HA VAL A 57 -1.600 -4.663 -5.826 1.00 12.50 H new ATOM 0 HB VAL A 57 -0.408 -4.592 -3.720 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -0.407 -2.146 -3.253 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -0.477 -2.464 -5.003 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -1.949 -1.982 -4.127 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -1.476 -3.721 -1.652 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -3.021 -3.558 -2.521 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -2.319 -5.171 -2.247 1.00 12.50 H new ATOM 510 N GLY A 58 -2.034 -6.641 -3.595 1.00 12.50 N ATOM 511 CA GLY A 58 -2.417 -7.994 -3.186 1.00 12.50 C ATOM 512 C GLY A 58 -2.081 -8.267 -1.717 1.00 12.50 C ATOM 513 O GLY A 58 -0.920 -8.471 -1.368 1.00 12.50 O ATOM 0 H GLY A 58 -1.246 -6.249 -3.080 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -3.487 -8.131 -3.345 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -1.905 -8.722 -3.816 1.00 12.50 H new ATOM 517 N LEU A 59 -3.117 -8.303 -0.867 1.00 12.50 N ATOM 518 CA LEU A 59 -2.945 -8.592 0.560 1.00 12.50 C ATOM 519 C LEU A 59 -4.266 -8.488 1.325 1.00 12.50 C ATOM 520 O LEU A 59 -4.955 -7.474 1.292 1.00 12.50 O ATOM 521 CB LEU A 59 -1.877 -7.704 1.244 1.00 12.50 C ATOM 522 CG LEU A 59 -1.807 -6.237 0.738 1.00 12.50 C ATOM 523 CD1 LEU A 59 -3.021 -5.809 -0.095 1.00 12.50 C ATOM 524 CD2 LEU A 59 -1.710 -5.308 1.950 1.00 12.50 C ATOM 0 H LEU A 59 -4.084 -8.135 -1.146 1.00 12.50 H new ATOM 0 HA LEU A 59 -2.588 -9.621 0.599 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -2.072 -7.692 2.316 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -0.900 -8.166 1.103 1.00 12.50 H new ATOM 0 HG LEU A 59 -0.934 -6.171 0.089 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -2.898 -4.773 -0.411 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -3.104 -6.449 -0.973 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -3.925 -5.900 0.507 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -1.660 -4.273 1.612 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -2.588 -5.441 2.582 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -0.813 -5.547 2.521 1.00 12.50 H new ATOM 536 N LYS A 60 -4.607 -9.554 2.038 1.00 12.50 N ATOM 537 CA LYS A 60 -5.831 -9.573 2.826 1.00 12.50 C ATOM 538 C LYS A 60 -5.557 -8.952 4.189 1.00 12.50 C ATOM 539 O LYS A 60 -5.091 -9.631 5.103 1.00 12.50 O ATOM 540 CB LYS A 60 -6.324 -11.012 2.992 1.00 50.00 C ATOM 541 CG LYS A 60 -7.726 -11.009 3.611 1.00 50.00 C ATOM 542 CD LYS A 60 -8.159 -12.445 3.919 1.00 50.00 C ATOM 543 CE LYS A 60 -9.605 -12.454 4.424 1.00 50.00 C ATOM 544 NZ LYS A 60 -9.698 -11.670 5.689 1.00 50.00 N ATOM 0 H LYS A 60 -4.057 -10.411 2.086 1.00 12.50 H new ATOM 0 HA LYS A 60 -6.603 -8.998 2.315 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -6.344 -11.514 2.025 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -5.637 -11.571 3.627 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -7.729 -10.414 4.525 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -8.435 -10.544 2.926 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -8.073 -13.060 3.023 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -7.499 -12.880 4.670 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -10.267 -12.027 3.670 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -9.935 -13.479 4.594 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -10.592 -11.894 6.171 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -8.900 -11.915 6.309 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -9.667 -10.654 5.471 1.00 50.00 H new ATOM 558 N GLN A 61 -5.829 -7.652 4.300 1.00 12.50 N ATOM 559 CA GLN A 61 -5.595 -6.912 5.543 1.00 12.50 C ATOM 560 C GLN A 61 -4.104 -6.668 5.751 1.00 12.50 C ATOM 561 O GLN A 61 -3.340 -7.614 5.941 1.00 12.50 O ATOM 562 CB GLN A 61 -6.165 -7.668 6.749 1.00 25.00 C ATOM 563 CG GLN A 61 -7.661 -7.914 6.543 1.00 25.00 C ATOM 564 CD GLN A 61 -8.248 -8.630 7.756 1.00 50.00 C ATOM 565 OE1 GLN A 61 -7.517 -9.248 8.532 1.00 50.00 O ATOM 566 NE2 GLN A 61 -9.534 -8.581 7.970 1.00 50.00 N ATOM 0 H GLN A 61 -6.213 -7.087 3.543 1.00 12.50 H new ATOM 0 HA GLN A 61 -6.106 -5.953 5.457 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -5.644 -8.617 6.875 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -6.003 -7.093 7.661 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -8.175 -6.966 6.387 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -7.819 -8.513 5.646 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -10.139 -8.069 7.327 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -9.935 -9.054 8.780 1.00 50.00 H new ATOM 575 N ALA A 62 -3.702 -5.389 5.717 1.00 12.50 N ATOM 576 CA ALA A 62 -2.297 -5.011 5.910 1.00 12.50 C ATOM 577 C ALA A 62 -1.631 -5.940 6.926 1.00 12.50 C ATOM 578 O ALA A 62 -1.847 -5.807 8.132 1.00 12.50 O ATOM 579 CB ALA A 62 -2.205 -3.559 6.404 1.00 50.00 C ATOM 0 H ALA A 62 -4.330 -4.601 5.558 1.00 12.50 H new ATOM 0 HA ALA A 62 -1.780 -5.100 4.954 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -1.159 -3.288 6.544 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -2.656 -2.895 5.667 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -2.735 -3.463 7.352 1.00 50.00 H new ATOM 585 N PRO A 63 -0.851 -6.888 6.461 1.00 16.66 N ATOM 586 CA PRO A 63 -0.163 -7.871 7.340 1.00 16.66 C ATOM 587 C PRO A 63 1.172 -7.355 7.872 1.00 16.66 C ATOM 588 O PRO A 63 1.692 -6.346 7.394 1.00 16.66 O ATOM 589 CB PRO A 63 0.042 -9.071 6.415 1.00 16.66 C ATOM 590 CG PRO A 63 0.148 -8.505 5.032 1.00 16.66 C ATOM 591 CD PRO A 63 -0.530 -7.126 5.044 1.00 16.66 C ATOM 0 HA PRO A 63 -0.740 -8.097 8.236 1.00 16.66 H new ATOM 0 HB2 PRO A 63 0.944 -9.622 6.683 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -0.792 -9.769 6.489 1.00 16.66 H new ATOM 0 HG2 PRO A 63 1.192 -8.416 4.733 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -0.335 -9.164 4.310 1.00 16.66 H new ATOM 0 HD2 PRO A 63 0.132 -6.354 4.652 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -1.428 -7.119 4.427 1.00 16.66 H new ATOM 599 N LYS A 64 1.716 -8.062 8.862 1.00 25.00 N ATOM 600 CA LYS A 64 2.993 -7.683 9.462 1.00 25.00 C ATOM 601 C LYS A 64 2.914 -6.272 10.039 1.00 25.00 C ATOM 602 O LYS A 64 3.927 -5.586 10.177 1.00 25.00 O ATOM 603 CB LYS A 64 4.103 -7.753 8.404 1.00 25.00 C ATOM 604 CG LYS A 64 5.462 -7.944 9.083 1.00 25.00 C ATOM 605 CD LYS A 64 6.580 -7.765 8.051 1.00 25.00 C ATOM 606 CE LYS A 64 6.625 -8.983 7.127 1.00 25.00 C ATOM 607 NZ LYS A 64 7.890 -8.964 6.342 1.00 25.00 N ATOM 0 H LYS A 64 1.293 -8.898 9.264 1.00 25.00 H new ATOM 0 HA LYS A 64 3.220 -8.377 10.271 1.00 25.00 H new ATOM 0 HB2 LYS A 64 3.911 -8.578 7.718 1.00 25.00 H new ATOM 0 HB3 LYS A 64 4.109 -6.839 7.810 1.00 25.00 H new ATOM 0 HG2 LYS A 64 5.581 -7.223 9.892 1.00 25.00 H new ATOM 0 HG3 LYS A 64 5.521 -8.937 9.530 1.00 25.00 H new ATOM 0 HD2 LYS A 64 6.409 -6.860 7.468 1.00 25.00 H new ATOM 0 HD3 LYS A 64 7.538 -7.643 8.556 1.00 25.00 H new ATOM 0 HE2 LYS A 64 6.562 -9.900 7.713 1.00 25.00 H new ATOM 0 HE3 LYS A 64 5.767 -8.975 6.455 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 7.921 -9.792 5.714 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 7.932 -8.095 5.772 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 8.702 -8.992 6.991 1.00 25.00 H new ATOM 621 N GLY A 65 1.698 -5.841 10.366 1.00 25.00 N ATOM 622 CA GLY A 65 1.489 -4.506 10.916 1.00 25.00 C ATOM 623 C GLY A 65 1.586 -3.457 9.815 1.00 25.00 C ATOM 624 O GLY A 65 0.800 -2.511 9.775 1.00 25.00 O ATOM 0 H GLY A 65 0.847 -6.394 10.260 1.00 25.00 H new ATOM 0 HA2 GLY A 65 0.511 -4.452 11.394 1.00 25.00 H new ATOM 0 HA3 GLY A 65 2.232 -4.303 11.687 1.00 25.00 H new ATOM 628 N LYS A 66 2.558 -3.634 8.922 1.00 12.50 N ATOM 629 CA LYS A 66 2.756 -2.700 7.818 1.00 12.50 C ATOM 630 C LYS A 66 2.919 -3.449 6.497 1.00 12.50 C ATOM 631 O LYS A 66 3.518 -4.526 6.448 1.00 12.50 O ATOM 632 CB LYS A 66 4.000 -1.842 8.070 1.00 12.50 C ATOM 633 CG LYS A 66 3.905 -1.166 9.444 1.00 12.50 C ATOM 634 CD LYS A 66 3.025 0.087 9.346 1.00 12.50 C ATOM 635 CE LYS A 66 3.234 0.963 10.585 1.00 12.50 C ATOM 636 NZ LYS A 66 2.831 0.201 11.798 1.00 12.50 N ATOM 0 H LYS A 66 3.217 -4.412 8.942 1.00 12.50 H new ATOM 0 HA LYS A 66 1.876 -2.059 7.755 1.00 12.50 H new ATOM 0 HB2 LYS A 66 4.895 -2.462 8.022 1.00 12.50 H new ATOM 0 HB3 LYS A 66 4.094 -1.086 7.290 1.00 12.50 H new ATOM 0 HG2 LYS A 66 3.486 -1.860 10.173 1.00 12.50 H new ATOM 0 HG3 LYS A 66 4.900 -0.896 9.796 1.00 12.50 H new ATOM 0 HD2 LYS A 66 3.274 0.649 8.446 1.00 12.50 H new ATOM 0 HD3 LYS A 66 1.976 -0.199 9.264 1.00 12.50 H new ATOM 0 HE2 LYS A 66 4.279 1.263 10.660 1.00 12.50 H new ATOM 0 HE3 LYS A 66 2.645 1.876 10.503 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 2.743 0.852 12.604 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 1.917 -0.264 11.628 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 3.551 -0.518 12.011 1.00 12.50 H new ATOM 650 N TRP A 67 2.390 -2.858 5.429 1.00 99.99 N ATOM 651 CA TRP A 67 2.480 -3.451 4.099 1.00 99.99 C ATOM 652 C TRP A 67 3.259 -2.521 3.180 1.00 99.99 C ATOM 653 O TRP A 67 3.393 -1.328 3.461 1.00 99.99 O ATOM 654 CB TRP A 67 1.068 -3.691 3.546 1.00 99.99 C ATOM 655 CG TRP A 67 1.085 -3.799 2.049 1.00 99.99 C ATOM 656 CD1 TRP A 67 0.913 -2.764 1.194 1.00 99.99 C ATOM 657 CD2 TRP A 67 1.273 -4.984 1.220 1.00 99.99 C ATOM 658 NE1 TRP A 67 0.968 -3.239 -0.102 1.00 99.99 N ATOM 659 CE2 TRP A 67 1.196 -4.598 -0.140 1.00 99.99 C ATOM 660 CE3 TRP A 67 1.499 -6.341 1.509 1.00 99.99 C ATOM 661 CZ2 TRP A 67 1.337 -5.521 -1.173 1.00 99.99 C ATOM 662 CZ3 TRP A 67 1.642 -7.275 0.470 1.00 99.99 C ATOM 663 CH2 TRP A 67 1.561 -6.866 -0.868 1.00 99.99 C ATOM 0 H TRP A 67 1.894 -1.967 5.459 1.00 99.99 H new ATOM 0 HA TRP A 67 3.001 -4.407 4.157 1.00 99.99 H new ATOM 0 HB2 TRP A 67 0.657 -4.605 3.975 1.00 99.99 H new ATOM 0 HB3 TRP A 67 0.412 -2.874 3.847 1.00 99.99 H new ATOM 0 HD1 TRP A 67 0.758 -1.734 1.479 1.00 99.99 H new ATOM 0 HE1 TRP A 67 0.854 -2.655 -0.930 1.00 99.99 H new ATOM 0 HE3 TRP A 67 1.563 -6.667 2.537 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 1.274 -5.200 -2.202 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 1.815 -8.315 0.704 1.00 99.99 H new ATOM 0 HH2 TRP A 67 1.672 -7.589 -1.662 1.00 99.99 H new ATOM 674 N TYR A 68 3.772 -3.065 2.084 1.00 99.99 N ATOM 675 CA TYR A 68 4.526 -2.262 1.141 1.00 99.99 C ATOM 676 C TYR A 68 3.666 -1.935 -0.063 1.00 99.99 C ATOM 677 O TYR A 68 3.248 -2.825 -0.798 1.00 99.99 O ATOM 678 CB TYR A 68 5.789 -2.995 0.709 1.00 99.99 C ATOM 679 CG TYR A 68 6.844 -2.796 1.768 1.00 99.99 C ATOM 680 CD1 TYR A 68 7.519 -1.571 1.862 1.00 99.99 C ATOM 681 CD2 TYR A 68 7.142 -3.829 2.664 1.00 99.99 C ATOM 682 CE1 TYR A 68 8.494 -1.385 2.848 1.00 99.99 C ATOM 683 CE2 TYR A 68 8.116 -3.641 3.649 1.00 99.99 C ATOM 684 CZ TYR A 68 8.792 -2.419 3.741 1.00 99.99 C ATOM 685 OH TYR A 68 9.752 -2.234 4.712 1.00 99.99 O ATOM 0 H TYR A 68 3.679 -4.049 1.831 1.00 99.99 H new ATOM 0 HA TYR A 68 4.819 -1.331 1.627 1.00 99.99 H new ATOM 0 HB2 TYR A 68 5.583 -4.057 0.574 1.00 99.99 H new ATOM 0 HB3 TYR A 68 6.139 -2.614 -0.250 1.00 99.99 H new ATOM 0 HD1 TYR A 68 7.287 -0.772 1.174 1.00 99.99 H new ATOM 0 HD2 TYR A 68 6.619 -4.772 2.594 1.00 99.99 H new ATOM 0 HE1 TYR A 68 9.017 -0.443 2.919 1.00 99.99 H new ATOM 0 HE2 TYR A 68 8.347 -4.439 4.339 1.00 99.99 H new ATOM 0 HH TYR A 68 9.836 -3.050 5.249 1.00 99.99 H new ATOM 695 N CYS A 69 3.402 -0.643 -0.226 1.00 99.99 N ATOM 696 CA CYS A 69 2.573 -0.125 -1.315 1.00 99.99 C ATOM 697 C CYS A 69 2.421 -1.105 -2.482 1.00 99.99 C ATOM 698 O CYS A 69 1.319 -1.311 -2.983 1.00 99.99 O ATOM 699 CB CYS A 69 3.165 1.188 -1.823 1.00 99.99 C ATOM 700 SG CYS A 69 4.898 1.416 -1.233 1.00 99.99 S ATOM 0 H CYS A 69 3.759 0.082 0.397 1.00 99.99 H new ATOM 0 HA CYS A 69 1.575 0.032 -0.906 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.145 1.201 -2.913 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.550 2.022 -1.483 1.00 99.99 H new ATOM 0 HG CYS A 69 5.647 1.798 -2.224 1.00 99.99 H new ATOM 705 N SER A 70 3.524 -1.698 -2.909 1.00 99.99 N ATOM 706 CA SER A 70 3.504 -2.648 -4.016 1.00 99.99 C ATOM 707 C SER A 70 4.669 -3.616 -3.869 1.00 99.99 C ATOM 708 O SER A 70 5.591 -3.361 -3.092 1.00 99.99 O ATOM 709 CB SER A 70 3.612 -1.898 -5.346 1.00 99.99 C ATOM 710 OG SER A 70 2.436 -1.123 -5.544 1.00 99.99 O ATOM 0 H SER A 70 4.448 -1.540 -2.507 1.00 99.99 H new ATOM 0 HA SER A 70 2.567 -3.205 -4.001 1.00 99.99 H new ATOM 0 HB2 SER A 70 4.491 -1.253 -5.343 1.00 99.99 H new ATOM 0 HB3 SER A 70 3.738 -2.605 -6.166 1.00 99.99 H new ATOM 0 HG SER A 70 2.502 -0.640 -6.394 1.00 99.99 H new ATOM 716 N LYS A 71 4.636 -4.726 -4.609 1.00 99.99 N ATOM 717 CA LYS A 71 5.722 -5.697 -4.518 1.00 99.99 C ATOM 718 C LYS A 71 7.057 -4.982 -4.691 1.00 99.99 C ATOM 719 O LYS A 71 8.086 -5.432 -4.188 1.00 99.99 O ATOM 720 CB LYS A 71 5.576 -6.795 -5.576 1.00 99.99 C ATOM 721 CG LYS A 71 6.510 -7.955 -5.217 1.00 99.99 C ATOM 722 CD LYS A 71 6.448 -9.033 -6.302 1.00 99.99 C ATOM 723 CE LYS A 71 7.371 -10.193 -5.922 1.00 99.99 C ATOM 724 NZ LYS A 71 8.747 -9.675 -5.677 1.00 99.99 N ATOM 0 H LYS A 71 3.890 -4.969 -5.260 1.00 99.99 H new ATOM 0 HA LYS A 71 5.681 -6.170 -3.537 1.00 99.99 H new ATOM 0 HB2 LYS A 71 4.544 -7.142 -5.620 1.00 99.99 H new ATOM 0 HB3 LYS A 71 5.823 -6.403 -6.563 1.00 99.99 H new ATOM 0 HG2 LYS A 71 7.532 -7.591 -5.113 1.00 99.99 H new ATOM 0 HG3 LYS A 71 6.223 -8.379 -4.255 1.00 99.99 H new ATOM 0 HD2 LYS A 71 5.425 -9.391 -6.416 1.00 99.99 H new ATOM 0 HD3 LYS A 71 6.748 -8.615 -7.263 1.00 99.99 H new ATOM 0 HE2 LYS A 71 6.995 -10.693 -5.029 1.00 99.99 H new ATOM 0 HE3 LYS A 71 7.387 -10.935 -6.720 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 9.444 -10.391 -5.966 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 8.894 -8.806 -6.228 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 8.865 -9.467 -4.665 1.00 99.99 H new ATOM 738 N ASP A 72 7.018 -3.847 -5.387 1.00 99.99 N ATOM 739 CA ASP A 72 8.215 -3.048 -5.606 1.00 99.99 C ATOM 740 C ASP A 72 8.423 -2.103 -4.425 1.00 99.99 C ATOM 741 O ASP A 72 9.513 -2.037 -3.867 1.00 99.99 O ATOM 742 CB ASP A 72 8.084 -2.248 -6.903 1.00 99.99 C ATOM 743 CG ASP A 72 9.450 -1.731 -7.351 1.00 99.99 C ATOM 744 OD1 ASP A 72 10.410 -2.482 -7.262 1.00 99.99 O ATOM 745 OD2 ASP A 72 9.518 -0.591 -7.780 1.00 99.99 O ATOM 0 H ASP A 72 6.171 -3.464 -5.807 1.00 99.99 H new ATOM 0 HA ASP A 72 9.077 -3.710 -5.691 1.00 99.99 H new ATOM 0 HB2 ASP A 72 7.652 -2.876 -7.683 1.00 99.99 H new ATOM 0 HB3 ASP A 72 7.402 -1.411 -6.754 1.00 99.99 H new ATOM 750 N CYS A 73 7.355 -1.398 -4.036 1.00 12.50 N ATOM 751 CA CYS A 73 7.406 -0.474 -2.894 1.00 12.50 C ATOM 752 C CYS A 73 8.253 -1.093 -1.775 1.00 12.50 C ATOM 753 O CYS A 73 8.944 -0.388 -1.041 1.00 12.50 O ATOM 754 CB CYS A 73 5.972 -0.221 -2.408 1.00 12.50 C ATOM 755 SG CYS A 73 5.763 1.445 -1.600 1.00 12.50 S ATOM 0 H CYS A 73 6.445 -1.448 -4.494 1.00 12.50 H new ATOM 0 HA CYS A 73 7.860 0.472 -3.188 1.00 12.50 H new ATOM 0 HB2 CYS A 73 5.288 -0.297 -3.254 1.00 12.50 H new ATOM 0 HB3 CYS A 73 5.691 -1.000 -1.700 1.00 12.50 H new ATOM 0 HG CYS A 73 4.767 1.401 -0.766 1.00 12.50 H new ATOM 760 N LYS A 74 8.214 -2.430 -1.682 1.00 12.50 N ATOM 761 CA LYS A 74 9.003 -3.158 -0.686 1.00 12.50 C ATOM 762 C LYS A 74 10.452 -3.259 -1.154 1.00 12.50 C ATOM 763 O LYS A 74 11.376 -2.857 -0.447 1.00 12.50 O ATOM 764 CB LYS A 74 8.439 -4.573 -0.489 1.00 16.66 C ATOM 765 CG LYS A 74 9.235 -5.300 0.602 1.00 16.66 C ATOM 766 CD LYS A 74 8.484 -6.564 1.042 1.00 50.00 C ATOM 767 CE LYS A 74 8.532 -7.614 -0.074 1.00 50.00 C ATOM 768 NZ LYS A 74 8.384 -8.975 0.517 1.00 50.00 N ATOM 0 H LYS A 74 7.645 -3.025 -2.284 1.00 12.50 H new ATOM 0 HA LYS A 74 8.955 -2.618 0.260 1.00 12.50 H new ATOM 0 HB2 LYS A 74 7.387 -4.520 -0.210 1.00 16.66 H new ATOM 0 HB3 LYS A 74 8.493 -5.130 -1.424 1.00 16.66 H new ATOM 0 HG2 LYS A 74 10.223 -5.566 0.227 1.00 16.66 H new ATOM 0 HG3 LYS A 74 9.385 -4.640 1.456 1.00 16.66 H new ATOM 0 HD2 LYS A 74 8.932 -6.966 1.951 1.00 50.00 H new ATOM 0 HD3 LYS A 74 7.449 -6.319 1.278 1.00 50.00 H new ATOM 0 HE2 LYS A 74 7.735 -7.430 -0.795 1.00 50.00 H new ATOM 0 HE3 LYS A 74 9.475 -7.542 -0.616 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 8.417 -9.688 -0.240 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 9.159 -9.148 1.189 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 7.473 -9.040 1.015 1.00 50.00 H new ATOM 782 N GLU A 75 10.632 -3.792 -2.361 1.00 12.50 N ATOM 783 CA GLU A 75 11.960 -3.941 -2.943 1.00 12.50 C ATOM 784 C GLU A 75 12.665 -2.587 -3.007 1.00 12.50 C ATOM 785 O GLU A 75 13.880 -2.500 -2.831 1.00 12.50 O ATOM 786 CB GLU A 75 11.834 -4.529 -4.351 1.00 50.00 C ATOM 787 CG GLU A 75 13.218 -4.927 -4.882 1.00 50.00 C ATOM 788 CD GLU A 75 13.106 -5.485 -6.303 1.00 50.00 C ATOM 789 OE1 GLU A 75 12.016 -5.455 -6.857 1.00 50.00 O ATOM 790 OE2 GLU A 75 14.116 -5.934 -6.820 1.00 50.00 O ATOM 0 H GLU A 75 9.873 -4.128 -2.954 1.00 12.50 H new ATOM 0 HA GLU A 75 12.550 -4.612 -2.319 1.00 12.50 H new ATOM 0 HB2 GLU A 75 11.179 -5.400 -4.333 1.00 50.00 H new ATOM 0 HB3 GLU A 75 11.376 -3.799 -5.019 1.00 50.00 H new ATOM 0 HG2 GLU A 75 13.879 -4.061 -4.876 1.00 50.00 H new ATOM 0 HG3 GLU A 75 13.665 -5.674 -4.226 1.00 50.00 H new ATOM 797 N ILE A 76 11.884 -1.536 -3.249 1.00 16.66 N ATOM 798 CA ILE A 76 12.425 -0.184 -3.325 1.00 16.66 C ATOM 799 C ILE A 76 13.040 0.203 -1.981 1.00 16.66 C ATOM 800 O ILE A 76 14.094 0.838 -1.929 1.00 16.66 O ATOM 801 CB ILE A 76 11.310 0.804 -3.699 1.00 50.00 C ATOM 802 CG1 ILE A 76 10.739 0.440 -5.076 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.871 2.228 -3.750 1.00 50.00 C ATOM 804 CD1 ILE A 76 9.370 1.104 -5.262 1.00 50.00 C ATOM 0 H ILE A 76 10.876 -1.596 -3.395 1.00 16.66 H new ATOM 0 HA ILE A 76 13.199 -0.150 -4.092 1.00 16.66 H new ATOM 0 HB ILE A 76 10.522 0.750 -2.947 1.00 50.00 H new ATOM 0 HG12 ILE A 76 11.421 0.766 -5.861 1.00 50.00 H new ATOM 0 HG13 ILE A 76 10.644 -0.642 -5.166 1.00 50.00 H new ATOM 0 HG21 ILE A 76 11.075 2.923 -4.016 1.00 50.00 H new ATOM 0 HG22 ILE A 76 12.275 2.495 -2.774 1.00 50.00 H new ATOM 0 HG23 ILE A 76 12.663 2.281 -4.497 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.969 0.843 -6.241 1.00 50.00 H new ATOM 0 HD12 ILE A 76 8.688 0.756 -4.486 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.478 2.186 -5.191 1.00 50.00 H new ATOM 816 N ALA A 77 12.379 -0.203 -0.897 1.00 50.00 N ATOM 817 CA ALA A 77 12.873 0.088 0.445 1.00 50.00 C ATOM 818 C ALA A 77 14.179 -0.655 0.692 1.00 50.00 C ATOM 819 O ALA A 77 15.115 -0.109 1.279 1.00 50.00 O ATOM 820 CB ALA A 77 11.840 -0.335 1.494 1.00 50.00 C ATOM 0 H ALA A 77 11.506 -0.731 -0.923 1.00 50.00 H new ATOM 0 HA ALA A 77 13.046 1.161 0.526 1.00 50.00 H new ATOM 0 HB1 ALA A 77 12.221 -0.112 2.491 1.00 50.00 H new ATOM 0 HB2 ALA A 77 10.911 0.211 1.331 1.00 50.00 H new ATOM 0 HB3 ALA A 77 11.652 -1.405 1.408 1.00 50.00 H new ATOM 826 N ASN A 78 14.234 -1.903 0.234 1.00 50.00 N ATOM 827 CA ASN A 78 15.431 -2.719 0.400 1.00 50.00 C ATOM 828 C ASN A 78 16.564 -2.178 -0.466 1.00 50.00 C ATOM 829 O ASN A 78 17.736 -2.267 -0.098 1.00 50.00 O ATOM 830 CB ASN A 78 15.135 -4.171 0.019 1.00 50.00 C ATOM 831 CG ASN A 78 13.985 -4.713 0.865 1.00 50.00 C ATOM 832 OD1 ASN A 78 13.060 -5.328 0.336 1.00 50.00 O ATOM 833 ND2 ASN A 78 13.987 -4.516 2.156 1.00 50.00 N ATOM 0 H ASN A 78 13.468 -2.368 -0.252 1.00 50.00 H new ATOM 0 HA ASN A 78 15.736 -2.680 1.446 1.00 50.00 H new ATOM 0 HB2 ASN A 78 14.879 -4.232 -1.039 1.00 50.00 H new ATOM 0 HB3 ASN A 78 16.025 -4.782 0.167 1.00 50.00 H new ATOM 0 HD21 ASN A 78 13.221 -4.872 2.727 1.00 50.00 H new ATOM 0 HD22 ASN A 78 14.755 -4.006 2.593 1.00 50.00 H new ATOM 840 N GLN A 79 16.202 -1.610 -1.616 1.00 25.00 N ATOM 841 CA GLN A 79 17.192 -1.046 -2.528 1.00 25.00 C ATOM 842 C GLN A 79 17.907 0.127 -1.863 1.00 25.00 C ATOM 843 O GLN A 79 17.353 1.222 -1.746 1.00 25.00 O ATOM 844 CB GLN A 79 16.507 -0.580 -3.818 1.00 25.00 C ATOM 845 CG GLN A 79 17.566 -0.208 -4.862 1.00 25.00 C ATOM 846 CD GLN A 79 18.250 -1.466 -5.392 1.00 50.00 C ATOM 847 OE1 GLN A 79 17.633 -2.254 -6.109 1.00 50.00 O ATOM 848 NE2 GLN A 79 19.495 -1.702 -5.078 1.00 50.00 N ATOM 0 H GLN A 79 15.237 -1.529 -1.935 1.00 25.00 H new ATOM 0 HA GLN A 79 17.926 -1.813 -2.773 1.00 25.00 H new ATOM 0 HB2 GLN A 79 15.863 -1.370 -4.205 1.00 25.00 H new ATOM 0 HB3 GLN A 79 15.869 0.279 -3.612 1.00 25.00 H new ATOM 0 HG2 GLN A 79 17.101 0.336 -5.684 1.00 25.00 H new ATOM 0 HG3 GLN A 79 18.306 0.458 -4.418 1.00 25.00 H new ATOM 0 HE21 GLN A 79 20.004 -1.048 -4.484 1.00 50.00 H new ATOM 0 HE22 GLN A 79 19.959 -2.541 -5.427 1.00 50.00 H new ATOM 857 N ARG A 80 19.136 -0.118 -1.415 1.00 25.00 N ATOM 858 CA ARG A 80 19.923 0.914 -0.747 1.00 25.00 C ATOM 859 C ARG A 80 20.282 2.040 -1.714 1.00 25.00 C ATOM 860 O ARG A 80 20.156 3.218 -1.377 1.00 25.00 O ATOM 861 CB ARG A 80 21.202 0.299 -0.169 1.00 50.00 C ATOM 862 CG ARG A 80 20.838 -0.684 0.950 1.00 50.00 C ATOM 863 CD ARG A 80 22.112 -1.175 1.643 1.00 50.00 C ATOM 864 NE ARG A 80 22.980 -1.862 0.689 1.00 50.00 N ATOM 865 CZ ARG A 80 22.739 -3.114 0.306 1.00 50.00 C ATOM 866 NH1 ARG A 80 21.706 -3.759 0.776 1.00 50.00 N ATOM 867 NH2 ARG A 80 23.536 -3.698 -0.547 1.00 50.00 N ATOM 0 H ARG A 80 19.607 -1.019 -1.502 1.00 25.00 H new ATOM 0 HA ARG A 80 19.323 1.334 0.060 1.00 25.00 H new ATOM 0 HB2 ARG A 80 21.757 -0.216 -0.953 1.00 50.00 H new ATOM 0 HB3 ARG A 80 21.852 1.083 0.219 1.00 50.00 H new ATOM 0 HG2 ARG A 80 20.183 -0.199 1.674 1.00 50.00 H new ATOM 0 HG3 ARG A 80 20.288 -1.530 0.539 1.00 50.00 H new ATOM 0 HD2 ARG A 80 22.642 -0.331 2.084 1.00 50.00 H new ATOM 0 HD3 ARG A 80 21.853 -1.849 2.459 1.00 50.00 H new ATOM 0 HE ARG A 80 23.789 -1.371 0.308 1.00 50.00 H new ATOM 0 HH11 ARG A 80 21.079 -3.304 1.440 1.00 50.00 H new ATOM 0 HH12 ARG A 80 21.526 -4.718 0.480 1.00 50.00 H new ATOM 0 HH21 ARG A 80 24.342 -3.195 -0.919 1.00 50.00 H new ATOM 0 HH22 ARG A 80 23.353 -4.657 -0.842 1.00 50.00 H new ATOM 881 N SER A 81 20.726 1.671 -2.914 1.00 25.00 N ATOM 882 CA SER A 81 21.099 2.659 -3.922 1.00 25.00 C ATOM 883 C SER A 81 20.992 2.059 -5.325 1.00 25.00 C ATOM 884 O SER A 81 19.895 1.733 -5.781 1.00 25.00 O ATOM 885 CB SER A 81 22.530 3.148 -3.670 1.00 50.00 C ATOM 886 OG SER A 81 22.557 3.937 -2.488 1.00 50.00 O ATOM 0 H SER A 81 20.836 0.701 -3.210 1.00 25.00 H new ATOM 0 HA SER A 81 20.414 3.504 -3.852 1.00 25.00 H new ATOM 0 HB2 SER A 81 23.204 2.298 -3.568 1.00 50.00 H new ATOM 0 HB3 SER A 81 22.881 3.734 -4.520 1.00 50.00 H new ATOM 0 HG SER A 81 21.699 3.857 -2.022 1.00 50.00 H new ATOM 892 N LYS A 82 22.133 1.916 -5.999 1.00 50.00 N ATOM 893 CA LYS A 82 22.160 1.354 -7.348 1.00 50.00 C ATOM 894 C LYS A 82 21.190 2.098 -8.266 1.00 50.00 C ATOM 895 O LYS A 82 20.466 1.481 -9.049 1.00 50.00 O ATOM 896 CB LYS A 82 21.795 -0.135 -7.303 1.00 50.00 C ATOM 897 CG LYS A 82 22.806 -0.886 -6.432 1.00 50.00 C ATOM 898 CD LYS A 82 22.596 -2.395 -6.588 1.00 50.00 C ATOM 899 CE LYS A 82 23.477 -3.144 -5.586 1.00 50.00 C ATOM 900 NZ LYS A 82 23.039 -4.568 -5.508 1.00 50.00 N ATOM 0 H LYS A 82 23.048 2.181 -5.634 1.00 50.00 H new ATOM 0 HA LYS A 82 23.168 1.467 -7.746 1.00 50.00 H new ATOM 0 HB2 LYS A 82 20.789 -0.261 -6.902 1.00 50.00 H new ATOM 0 HB3 LYS A 82 21.790 -0.549 -8.311 1.00 50.00 H new ATOM 0 HG2 LYS A 82 23.822 -0.618 -6.723 1.00 50.00 H new ATOM 0 HG3 LYS A 82 22.687 -0.598 -5.388 1.00 50.00 H new ATOM 0 HD2 LYS A 82 21.548 -2.645 -6.424 1.00 50.00 H new ATOM 0 HD3 LYS A 82 22.842 -2.703 -7.604 1.00 50.00 H new ATOM 0 HE2 LYS A 82 24.522 -3.090 -5.892 1.00 50.00 H new ATOM 0 HE3 LYS A 82 23.408 -2.677 -4.604 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 23.637 -5.078 -4.827 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 22.047 -4.610 -5.197 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 23.127 -5.010 -6.445 1.00 50.00 H new ATOM 914 N SER A 83 21.186 3.427 -8.161 1.00 50.00 N ATOM 915 CA SER A 83 20.306 4.261 -8.981 1.00 50.00 C ATOM 916 C SER A 83 18.847 3.823 -8.831 1.00 50.00 C ATOM 917 O SER A 83 18.218 4.259 -7.882 1.00 0.00 O ATOM 918 CB SER A 83 20.732 4.185 -10.452 1.00 50.00 C ATOM 919 OG SER A 83 19.780 4.871 -11.255 1.00 50.00 O ATOM 0 H SER A 83 21.781 3.949 -7.517 1.00 50.00 H new ATOM 0 HA SER A 83 20.390 5.292 -8.638 1.00 50.00 H new ATOM 0 HB2 SER A 83 21.719 4.629 -10.580 1.00 50.00 H new ATOM 0 HB3 SER A 83 20.807 3.144 -10.767 1.00 50.00 H new ATOM 0 HG SER A 83 20.052 4.825 -12.196 1.00 50.00 H new TER 925 SER A 83 HETATM 926 ZN ZN A 201 5.231 2.242 -2.422 1.00 12.50 ZN HETATM 927 ZN ZN A 401 -5.507 0.864 -6.983 1.00 12.50 ZN