USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 383 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 33 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 35 SER OG : rot -72:sc= 2.03 USER MOD Set 1.3: A 49 LYS NZ :NH3+ -144:sc= 1.51 (180deg=0.654) USER MOD Set 2.1: A 15 HIS : no HD1:sc= -0.381 X(o=-0.38,f=0.11) USER MOD Set 2.2: A 21 TYR OH : rot 130:sc= 0 USER MOD Set 3.1: A 5 TYR OH : rot -141:sc= 1.29 USER MOD Set 3.2: A 42 HIS : no HE2:sc= -1.85 K(o=-0.56,f=-6.6!) USER MOD Single : A 1 VAL N :NH3+ -127:sc= -0.325 (180deg=-0.455) USER MOD Single : A 8 GLN : amide:sc= 0.685 K(o=0.69,f=-1.5) USER MOD Single : A 9 ASN : amide:sc= -0.0117 X(o=-0.012,f=0.36) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 2.06 K(o=2.1,f=-9!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -1.25 K(o=-1.2,f=-3!) USER MOD Single : A 27 THR OG1 : rot 36:sc= 1.2 USER MOD Single : A 28 LYS NZ :NH3+ 146:sc= 1.19 (180deg=1.09) USER MOD Single : A 29 ASN : amide:sc= 1.12 K(o=1.1,f=-0.022) USER MOD Single : A 32 LYS NZ :NH3+ 163:sc= 1.94 (180deg=1.39) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 161:sc= 1.14 (180deg=0.436) USER MOD Single : A 47 TYR OH : rot -54:sc= 1.24 USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HE2:sc= -0.0118 K(o=-0.012,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -13.912 0.589 4.735 1.00 0.00 N ATOM 2 CA VAL A 1 -12.687 -0.086 4.352 1.00 0.00 C ATOM 3 C VAL A 1 -12.649 -0.174 2.825 1.00 0.00 C ATOM 4 O VAL A 1 -13.703 -0.121 2.192 1.00 0.00 O ATOM 5 CB VAL A 1 -12.608 -1.477 5.010 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.674 -1.389 6.540 1.00 0.00 C ATOM 7 CG2 VAL A 1 -13.713 -2.424 4.521 1.00 0.00 C ATOM 0 H1 VAL A 1 -13.687 1.386 5.365 1.00 0.00 H new ATOM 0 H2 VAL A 1 -14.393 0.945 3.884 1.00 0.00 H new ATOM 0 H3 VAL A 1 -14.536 -0.079 5.231 1.00 0.00 H new ATOM 0 HA VAL A 1 -11.818 0.473 4.699 1.00 0.00 H new ATOM 0 HB VAL A 1 -11.642 -1.884 4.711 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -12.615 -2.391 6.965 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -11.840 -0.790 6.906 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -13.614 -0.923 6.837 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -13.610 -3.389 5.016 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -14.688 -1.997 4.756 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -13.626 -2.558 3.443 1.00 0.00 H new ATOM 17 N ARG A 2 -11.460 -0.281 2.223 1.00 0.00 N ATOM 18 CA ARG A 2 -11.329 -0.481 0.790 1.00 0.00 C ATOM 19 C ARG A 2 -10.044 -1.248 0.492 1.00 0.00 C ATOM 20 O ARG A 2 -9.100 -1.173 1.277 1.00 0.00 O ATOM 21 CB ARG A 2 -11.330 0.876 0.077 1.00 0.00 C ATOM 22 CG ARG A 2 -10.240 1.838 0.579 1.00 0.00 C ATOM 23 CD ARG A 2 -10.715 2.768 1.704 1.00 0.00 C ATOM 24 NE ARG A 2 -9.809 3.918 1.871 1.00 0.00 N ATOM 25 CZ ARG A 2 -8.739 3.977 2.680 1.00 0.00 C ATOM 26 NH1 ARG A 2 -8.321 2.898 3.336 1.00 0.00 N ATOM 27 NH2 ARG A 2 -8.105 5.134 2.873 1.00 0.00 N ATOM 0 H ARG A 2 -10.570 -0.231 2.719 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.173 -1.065 0.424 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.196 0.715 -0.993 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.305 1.345 0.209 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.389 1.257 0.934 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.887 2.442 -0.257 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -11.721 3.125 1.483 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -10.773 2.210 2.639 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.015 4.750 1.318 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.815 2.012 3.228 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.507 2.957 3.947 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.432 5.979 2.405 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.293 5.174 3.489 1.00 0.00 H new ATOM 38 N ASP A 3 -9.979 -1.931 -0.651 1.00 0.00 N ATOM 39 CA ASP A 3 -8.728 -2.501 -1.128 1.00 0.00 C ATOM 40 C ASP A 3 -8.030 -1.401 -1.930 1.00 0.00 C ATOM 41 O ASP A 3 -8.577 -0.937 -2.932 1.00 0.00 O ATOM 42 CB ASP A 3 -8.929 -3.790 -1.955 1.00 0.00 C ATOM 43 CG ASP A 3 -9.584 -4.985 -1.256 1.00 0.00 C ATOM 44 OD1 ASP A 3 -9.861 -4.922 -0.041 1.00 0.00 O ATOM 45 OD2 ASP A 3 -9.739 -6.034 -1.912 1.00 0.00 O ATOM 0 H ASP A 3 -10.779 -2.101 -1.260 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.114 -2.819 -0.286 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.532 -3.539 -2.827 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.954 -4.109 -2.323 1.00 0.00 H new ATOM 49 N ALA A 4 -6.862 -0.931 -1.478 1.00 0.00 N ATOM 50 CA ALA A 4 -6.217 0.268 -1.991 1.00 0.00 C ATOM 51 C ALA A 4 -4.703 0.187 -1.793 1.00 0.00 C ATOM 52 O ALA A 4 -4.214 -0.624 -1.011 1.00 0.00 O ATOM 53 CB ALA A 4 -6.791 1.496 -1.282 1.00 0.00 C ATOM 0 H ALA A 4 -6.335 -1.386 -0.733 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.411 0.352 -3.060 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.309 2.396 -1.665 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.864 1.553 -1.465 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.609 1.415 -0.210 1.00 0.00 H new ATOM 59 N TYR A 5 -3.960 1.043 -2.495 1.00 0.00 N ATOM 60 CA TYR A 5 -2.510 1.101 -2.407 1.00 0.00 C ATOM 61 C TYR A 5 -2.180 1.910 -1.166 1.00 0.00 C ATOM 62 O TYR A 5 -2.455 3.103 -1.161 1.00 0.00 O ATOM 63 CB TYR A 5 -1.954 1.780 -3.662 1.00 0.00 C ATOM 64 CG TYR A 5 -2.101 0.985 -4.945 1.00 0.00 C ATOM 65 CD1 TYR A 5 -1.148 0.001 -5.260 1.00 0.00 C ATOM 66 CD2 TYR A 5 -3.052 1.367 -5.909 1.00 0.00 C ATOM 67 CE1 TYR A 5 -1.053 -0.488 -6.574 1.00 0.00 C ATOM 68 CE2 TYR A 5 -2.985 0.841 -7.212 1.00 0.00 C ATOM 69 CZ TYR A 5 -1.964 -0.060 -7.555 1.00 0.00 C ATOM 70 OH TYR A 5 -1.728 -0.354 -8.864 1.00 0.00 O ATOM 0 H TYR A 5 -4.357 1.720 -3.146 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.068 0.107 -2.341 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.455 2.740 -3.789 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.896 1.991 -3.503 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.489 -0.379 -4.493 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.834 2.065 -5.648 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.278 -1.195 -6.831 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.719 1.130 -7.949 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.978 0.412 -9.422 1.00 0.00 H new ATOM 79 N ILE A 6 -1.652 1.301 -0.104 1.00 0.00 N ATOM 80 CA ILE A 6 -1.419 2.045 1.126 1.00 0.00 C ATOM 81 C ILE A 6 -0.390 3.155 0.915 1.00 0.00 C ATOM 82 O ILE A 6 0.550 2.995 0.133 1.00 0.00 O ATOM 83 CB ILE A 6 -0.996 1.085 2.243 1.00 0.00 C ATOM 84 CG1 ILE A 6 -0.980 1.800 3.600 1.00 0.00 C ATOM 85 CG2 ILE A 6 0.374 0.456 1.951 1.00 0.00 C ATOM 86 CD1 ILE A 6 -0.825 0.806 4.747 1.00 0.00 C ATOM 0 H ILE A 6 -1.384 0.317 -0.072 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.349 2.529 1.425 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.732 0.282 2.283 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.161 2.519 3.625 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.904 2.365 3.727 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.645 -0.220 2.762 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.327 -0.101 1.015 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.125 1.242 1.868 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.817 1.343 5.695 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.658 0.103 4.735 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.111 0.260 4.631 1.00 0.00 H new ATOM 97 N ALA A 7 -0.555 4.261 1.642 1.00 0.00 N ATOM 98 CA ALA A 7 0.441 5.312 1.746 1.00 0.00 C ATOM 99 C ALA A 7 0.845 5.521 3.205 1.00 0.00 C ATOM 100 O ALA A 7 0.093 5.196 4.123 1.00 0.00 O ATOM 101 CB ALA A 7 -0.121 6.603 1.159 1.00 0.00 C ATOM 0 H ALA A 7 -1.400 4.448 2.181 1.00 0.00 H new ATOM 0 HA ALA A 7 1.329 5.021 1.186 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.626 7.393 1.236 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.375 6.446 0.111 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.015 6.894 1.710 1.00 0.00 H new ATOM 107 N GLN A 8 2.025 6.107 3.399 1.00 0.00 N ATOM 108 CA GLN A 8 2.513 6.665 4.648 1.00 0.00 C ATOM 109 C GLN A 8 3.032 8.080 4.365 1.00 0.00 C ATOM 110 O GLN A 8 3.025 8.524 3.213 1.00 0.00 O ATOM 111 CB GLN A 8 3.610 5.765 5.241 1.00 0.00 C ATOM 112 CG GLN A 8 4.680 5.402 4.200 1.00 0.00 C ATOM 113 CD GLN A 8 5.986 4.893 4.800 1.00 0.00 C ATOM 114 OE1 GLN A 8 6.205 4.952 6.005 1.00 0.00 O ATOM 115 NE2 GLN A 8 6.877 4.396 3.951 1.00 0.00 N ATOM 0 H GLN A 8 2.701 6.208 2.642 1.00 0.00 H new ATOM 0 HA GLN A 8 1.712 6.717 5.385 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.080 6.273 6.083 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.159 4.853 5.631 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.278 4.640 3.532 1.00 0.00 H new ATOM 0 HG3 GLN A 8 4.891 6.281 3.590 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.666 4.360 2.954 1.00 0.00 H new ATOM 0 HE22 GLN A 8 7.772 4.050 4.296 1.00 0.00 H new ATOM 122 N ASN A 9 3.484 8.766 5.420 1.00 0.00 N ATOM 123 CA ASN A 9 4.093 10.093 5.376 1.00 0.00 C ATOM 124 C ASN A 9 5.117 10.192 4.235 1.00 0.00 C ATOM 125 O ASN A 9 6.158 9.549 4.322 1.00 0.00 O ATOM 126 CB ASN A 9 4.801 10.388 6.708 1.00 0.00 C ATOM 127 CG ASN A 9 3.809 10.570 7.850 1.00 0.00 C ATOM 128 OD1 ASN A 9 3.123 11.584 7.924 1.00 0.00 O ATOM 129 ND2 ASN A 9 3.709 9.590 8.744 1.00 0.00 N ATOM 0 H ASN A 9 3.432 8.392 6.368 1.00 0.00 H new ATOM 0 HA ASN A 9 3.300 10.821 5.204 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.482 9.571 6.946 1.00 0.00 H new ATOM 0 HB3 ASN A 9 5.406 11.289 6.606 1.00 0.00 H new ATOM 0 HD21 ASN A 9 3.048 9.670 9.517 1.00 0.00 H new ATOM 0 HD22 ASN A 9 4.293 8.758 8.656 1.00 0.00 H new ATOM 135 N TYR A 10 4.889 10.972 3.173 1.00 0.00 N ATOM 136 CA TYR A 10 3.658 11.646 2.783 1.00 0.00 C ATOM 137 C TYR A 10 3.335 11.251 1.346 1.00 0.00 C ATOM 138 O TYR A 10 3.903 11.794 0.405 1.00 0.00 O ATOM 139 CB TYR A 10 3.792 13.167 2.963 1.00 0.00 C ATOM 140 CG TYR A 10 2.729 13.741 3.875 1.00 0.00 C ATOM 141 CD1 TYR A 10 2.955 13.818 5.263 1.00 0.00 C ATOM 142 CD2 TYR A 10 1.452 14.033 3.359 1.00 0.00 C ATOM 143 CE1 TYR A 10 1.912 14.198 6.124 1.00 0.00 C ATOM 144 CE2 TYR A 10 0.411 14.413 4.222 1.00 0.00 C ATOM 145 CZ TYR A 10 0.640 14.491 5.607 1.00 0.00 C ATOM 146 OH TYR A 10 -0.372 14.837 6.452 1.00 0.00 O ATOM 0 H TYR A 10 5.636 11.162 2.505 1.00 0.00 H new ATOM 0 HA TYR A 10 2.831 11.339 3.423 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.777 13.396 3.370 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.730 13.651 1.989 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.930 13.585 5.665 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.272 13.965 2.296 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.089 14.265 7.187 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.565 14.645 3.822 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.186 15.009 5.934 1.00 0.00 H new ATOM 155 N ASN A 11 2.430 10.282 1.204 1.00 0.00 N ATOM 156 CA ASN A 11 2.001 9.647 -0.037 1.00 0.00 C ATOM 157 C ASN A 11 2.994 8.575 -0.472 1.00 0.00 C ATOM 158 O ASN A 11 3.035 8.220 -1.646 1.00 0.00 O ATOM 159 CB ASN A 11 1.781 10.641 -1.191 1.00 0.00 C ATOM 160 CG ASN A 11 0.683 10.163 -2.143 1.00 0.00 C ATOM 161 OD1 ASN A 11 -0.281 9.516 -1.746 1.00 0.00 O ATOM 162 ND2 ASN A 11 0.806 10.459 -3.429 1.00 0.00 N ATOM 0 H ASN A 11 1.944 9.894 2.013 1.00 0.00 H new ATOM 0 HA ASN A 11 1.036 9.192 0.185 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.513 11.617 -0.786 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.712 10.770 -1.743 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.097 10.149 -4.094 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.609 10.997 -3.754 1.00 0.00 H new ATOM 168 N CYS A 12 3.838 8.089 0.438 1.00 0.00 N ATOM 169 CA CYS A 12 4.956 7.235 0.073 1.00 0.00 C ATOM 170 C CYS A 12 4.556 5.790 0.340 1.00 0.00 C ATOM 171 O CYS A 12 3.817 5.529 1.286 1.00 0.00 O ATOM 172 CB CYS A 12 6.195 7.662 0.859 1.00 0.00 C ATOM 173 SG CYS A 12 6.749 9.363 0.551 1.00 0.00 S ATOM 0 H CYS A 12 3.763 8.277 1.438 1.00 0.00 H new ATOM 0 HA CYS A 12 5.204 7.327 -0.984 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.988 7.550 1.923 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.012 6.981 0.620 1.00 0.00 H new ATOM 177 N VAL A 13 5.000 4.863 -0.509 1.00 0.00 N ATOM 178 CA VAL A 13 4.724 3.439 -0.346 1.00 0.00 C ATOM 179 C VAL A 13 5.757 2.835 0.616 1.00 0.00 C ATOM 180 O VAL A 13 6.441 3.577 1.323 1.00 0.00 O ATOM 181 CB VAL A 13 4.655 2.754 -1.727 1.00 0.00 C ATOM 182 CG1 VAL A 13 3.545 3.388 -2.578 1.00 0.00 C ATOM 183 CG2 VAL A 13 5.980 2.809 -2.498 1.00 0.00 C ATOM 0 H VAL A 13 5.563 5.081 -1.331 1.00 0.00 H new ATOM 0 HA VAL A 13 3.747 3.274 0.108 1.00 0.00 H new ATOM 0 HB VAL A 13 4.436 1.703 -1.537 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.506 2.896 -3.550 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.587 3.269 -2.073 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.753 4.449 -2.716 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.862 2.310 -3.460 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.263 3.849 -2.661 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.757 2.308 -1.922 1.00 0.00 H new ATOM 193 N TYR A 14 5.880 1.504 0.653 1.00 0.00 N ATOM 194 CA TYR A 14 6.828 0.787 1.492 1.00 0.00 C ATOM 195 C TYR A 14 7.679 -0.146 0.629 1.00 0.00 C ATOM 196 O TYR A 14 7.359 -0.398 -0.533 1.00 0.00 O ATOM 197 CB TYR A 14 6.060 -0.026 2.533 1.00 0.00 C ATOM 198 CG TYR A 14 5.265 0.802 3.521 1.00 0.00 C ATOM 199 CD1 TYR A 14 5.881 1.299 4.684 1.00 0.00 C ATOM 200 CD2 TYR A 14 3.880 0.967 3.340 1.00 0.00 C ATOM 201 CE1 TYR A 14 5.100 1.871 5.703 1.00 0.00 C ATOM 202 CE2 TYR A 14 3.106 1.564 4.349 1.00 0.00 C ATOM 203 CZ TYR A 14 3.709 1.982 5.545 1.00 0.00 C ATOM 204 OH TYR A 14 2.944 2.427 6.583 1.00 0.00 O ATOM 0 H TYR A 14 5.304 0.885 0.082 1.00 0.00 H new ATOM 0 HA TYR A 14 7.483 1.498 1.995 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.379 -0.703 2.016 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.767 -0.645 3.085 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.954 1.241 4.794 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.412 0.635 2.425 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.570 2.226 6.608 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.045 1.701 4.204 1.00 0.00 H new ATOM 0 HH TYR A 14 2.003 2.447 6.311 1.00 0.00 H new ATOM 213 N HIS A 15 8.753 -0.680 1.216 1.00 0.00 N ATOM 214 CA HIS A 15 9.665 -1.587 0.542 1.00 0.00 C ATOM 215 C HIS A 15 9.002 -2.950 0.311 1.00 0.00 C ATOM 216 O HIS A 15 9.203 -3.889 1.077 1.00 0.00 O ATOM 217 CB HIS A 15 10.999 -1.674 1.306 1.00 0.00 C ATOM 218 CG HIS A 15 10.914 -2.106 2.754 1.00 0.00 C ATOM 219 ND1 HIS A 15 10.747 -1.278 3.843 1.00 0.00 N ATOM 220 CD2 HIS A 15 11.156 -3.369 3.234 1.00 0.00 C ATOM 221 CE1 HIS A 15 10.859 -2.035 4.949 1.00 0.00 C ATOM 222 NE2 HIS A 15 11.118 -3.312 4.629 1.00 0.00 N ATOM 0 H HIS A 15 9.010 -0.488 2.184 1.00 0.00 H new ATOM 0 HA HIS A 15 9.902 -1.195 -0.447 1.00 0.00 H new ATOM 0 HB2 HIS A 15 11.651 -2.371 0.779 1.00 0.00 H new ATOM 0 HB3 HIS A 15 11.480 -0.696 1.268 1.00 0.00 H new ATOM 0 HD2 HIS A 15 11.343 -4.250 2.639 1.00 0.00 H new ATOM 0 HE1 HIS A 15 10.755 -1.665 5.958 1.00 0.00 H new ATOM 0 HE2 HIS A 15 11.259 -4.088 5.276 1.00 0.00 H new ATOM 229 N CYS A 16 8.213 -3.066 -0.761 1.00 0.00 N ATOM 230 CA CYS A 16 7.685 -4.346 -1.224 1.00 0.00 C ATOM 231 C CYS A 16 8.814 -5.352 -1.477 1.00 0.00 C ATOM 232 O CYS A 16 9.346 -5.458 -2.578 1.00 0.00 O ATOM 233 CB CYS A 16 6.792 -4.174 -2.459 1.00 0.00 C ATOM 234 SG CYS A 16 6.527 -5.711 -3.387 1.00 0.00 S ATOM 0 H CYS A 16 7.924 -2.271 -1.331 1.00 0.00 H new ATOM 0 HA CYS A 16 7.058 -4.751 -0.430 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.826 -3.778 -2.146 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.241 -3.433 -3.121 1.00 0.00 H new ATOM 238 N ALA A 17 9.171 -6.109 -0.441 1.00 0.00 N ATOM 239 CA ALA A 17 10.061 -7.251 -0.561 1.00 0.00 C ATOM 240 C ALA A 17 9.341 -8.398 -1.274 1.00 0.00 C ATOM 241 O ALA A 17 9.941 -9.108 -2.081 1.00 0.00 O ATOM 242 CB ALA A 17 10.542 -7.676 0.829 1.00 0.00 C ATOM 0 H ALA A 17 8.845 -5.941 0.511 1.00 0.00 H new ATOM 0 HA ALA A 17 10.933 -6.978 -1.156 1.00 0.00 H new ATOM 0 HB1 ALA A 17 11.209 -8.533 0.737 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.075 -6.849 1.298 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.684 -7.949 1.443 1.00 0.00 H new ATOM 248 N ARG A 18 8.060 -8.609 -0.957 1.00 0.00 N ATOM 249 CA ARG A 18 7.246 -9.677 -1.514 1.00 0.00 C ATOM 250 C ARG A 18 5.777 -9.381 -1.194 1.00 0.00 C ATOM 251 O ARG A 18 5.491 -8.564 -0.316 1.00 0.00 O ATOM 252 CB ARG A 18 7.674 -11.033 -0.912 1.00 0.00 C ATOM 253 CG ARG A 18 7.558 -12.190 -1.914 1.00 0.00 C ATOM 254 CD ARG A 18 8.756 -12.248 -2.874 1.00 0.00 C ATOM 255 NE ARG A 18 9.915 -12.920 -2.257 1.00 0.00 N ATOM 256 CZ ARG A 18 11.186 -12.482 -2.208 1.00 0.00 C ATOM 257 NH1 ARG A 18 11.497 -11.215 -2.494 1.00 0.00 N ATOM 258 NH2 ARG A 18 12.160 -13.334 -1.865 1.00 0.00 N ATOM 0 H ARG A 18 7.555 -8.025 -0.290 1.00 0.00 H new ATOM 0 HA ARG A 18 7.380 -9.732 -2.594 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.704 -10.962 -0.563 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.057 -11.250 -0.040 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.483 -13.132 -1.371 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.639 -12.080 -2.489 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.469 -12.777 -3.783 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.036 -11.237 -3.169 1.00 0.00 H new ATOM 0 HE ARG A 18 9.731 -13.821 -1.816 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.763 -10.557 -2.756 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.468 -10.906 -2.450 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.935 -14.304 -1.644 1.00 0.00 H new ATOM 0 HH22 ARG A 18 13.127 -13.013 -1.825 1.00 0.00 H new ATOM 269 N ASP A 19 4.859 -10.085 -1.864 1.00 0.00 N ATOM 270 CA ASP A 19 3.426 -10.028 -1.592 1.00 0.00 C ATOM 271 C ASP A 19 3.170 -10.205 -0.093 1.00 0.00 C ATOM 272 O ASP A 19 2.487 -9.400 0.533 1.00 0.00 O ATOM 273 CB ASP A 19 2.703 -11.104 -2.420 1.00 0.00 C ATOM 274 CG ASP A 19 1.284 -10.675 -2.758 1.00 0.00 C ATOM 275 OD1 ASP A 19 1.173 -9.850 -3.688 1.00 0.00 O ATOM 276 OD2 ASP A 19 0.330 -11.113 -2.077 1.00 0.00 O ATOM 0 H ASP A 19 5.099 -10.721 -2.624 1.00 0.00 H new ATOM 0 HA ASP A 19 3.033 -9.054 -1.882 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.257 -11.293 -3.339 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.680 -12.041 -1.863 1.00 0.00 H new ATOM 280 N ALA A 20 3.793 -11.236 0.485 1.00 0.00 N ATOM 281 CA ALA A 20 3.742 -11.555 1.907 1.00 0.00 C ATOM 282 C ALA A 20 4.170 -10.377 2.791 1.00 0.00 C ATOM 283 O ALA A 20 3.494 -10.079 3.770 1.00 0.00 O ATOM 284 CB ALA A 20 4.612 -12.782 2.187 1.00 0.00 C ATOM 0 H ALA A 20 4.366 -11.892 -0.046 1.00 0.00 H new ATOM 0 HA ALA A 20 2.704 -11.772 2.161 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.574 -13.020 3.250 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.241 -13.630 1.611 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.642 -12.571 1.899 1.00 0.00 H new ATOM 290 N TYR A 21 5.278 -9.698 2.464 1.00 0.00 N ATOM 291 CA TYR A 21 5.731 -8.542 3.241 1.00 0.00 C ATOM 292 C TYR A 21 4.612 -7.506 3.307 1.00 0.00 C ATOM 293 O TYR A 21 4.272 -7.000 4.375 1.00 0.00 O ATOM 294 CB TYR A 21 7.000 -7.931 2.627 1.00 0.00 C ATOM 295 CG TYR A 21 7.339 -6.540 3.137 1.00 0.00 C ATOM 296 CD1 TYR A 21 8.109 -6.376 4.302 1.00 0.00 C ATOM 297 CD2 TYR A 21 6.769 -5.409 2.516 1.00 0.00 C ATOM 298 CE1 TYR A 21 8.293 -5.094 4.850 1.00 0.00 C ATOM 299 CE2 TYR A 21 6.903 -4.138 3.098 1.00 0.00 C ATOM 300 CZ TYR A 21 7.681 -3.978 4.257 1.00 0.00 C ATOM 301 OH TYR A 21 7.767 -2.755 4.855 1.00 0.00 O ATOM 0 H TYR A 21 5.874 -9.930 1.669 1.00 0.00 H new ATOM 0 HA TYR A 21 5.978 -8.869 4.251 1.00 0.00 H new ATOM 0 HB2 TYR A 21 7.842 -8.594 2.829 1.00 0.00 H new ATOM 0 HB3 TYR A 21 6.881 -7.888 1.544 1.00 0.00 H new ATOM 0 HD1 TYR A 21 8.560 -7.235 4.776 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.227 -5.521 1.589 1.00 0.00 H new ATOM 0 HE1 TYR A 21 8.907 -4.967 5.730 1.00 0.00 H new ATOM 0 HE2 TYR A 21 6.409 -3.285 2.656 1.00 0.00 H new ATOM 0 HH TYR A 21 8.062 -2.090 4.199 1.00 0.00 H new ATOM 310 N CYS A 22 4.040 -7.185 2.147 1.00 0.00 N ATOM 311 CA CYS A 22 2.932 -6.249 2.106 1.00 0.00 C ATOM 312 C CYS A 22 1.765 -6.806 2.911 1.00 0.00 C ATOM 313 O CYS A 22 1.179 -6.079 3.696 1.00 0.00 O ATOM 314 CB CYS A 22 2.521 -5.951 0.663 1.00 0.00 C ATOM 315 SG CYS A 22 3.678 -4.941 -0.288 1.00 0.00 S ATOM 0 H CYS A 22 4.324 -7.556 1.240 1.00 0.00 H new ATOM 0 HA CYS A 22 3.246 -5.306 2.553 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.380 -6.898 0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.554 -5.448 0.676 1.00 0.00 H new ATOM 319 N ASN A 23 1.440 -8.091 2.757 1.00 0.00 N ATOM 320 CA ASN A 23 0.427 -8.756 3.570 1.00 0.00 C ATOM 321 C ASN A 23 0.633 -8.483 5.060 1.00 0.00 C ATOM 322 O ASN A 23 -0.299 -8.019 5.716 1.00 0.00 O ATOM 323 CB ASN A 23 0.288 -10.246 3.187 1.00 0.00 C ATOM 324 CG ASN A 23 0.471 -11.255 4.324 1.00 0.00 C ATOM 325 OD1 ASN A 23 1.298 -12.155 4.235 1.00 0.00 O ATOM 326 ND2 ASN A 23 -0.325 -11.165 5.385 1.00 0.00 N ATOM 0 H ASN A 23 1.874 -8.699 2.063 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.547 -8.321 3.347 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.699 -10.397 2.750 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.018 -10.470 2.409 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.252 -11.850 6.137 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.009 -10.411 5.447 1.00 0.00 H new ATOM 332 N GLU A 24 1.835 -8.747 5.574 1.00 0.00 N ATOM 333 CA GLU A 24 2.198 -8.511 6.957 1.00 0.00 C ATOM 334 C GLU A 24 1.898 -7.057 7.323 1.00 0.00 C ATOM 335 O GLU A 24 1.162 -6.789 8.276 1.00 0.00 O ATOM 336 CB GLU A 24 3.679 -8.873 7.142 1.00 0.00 C ATOM 337 CG GLU A 24 4.186 -8.444 8.519 1.00 0.00 C ATOM 338 CD GLU A 24 5.652 -8.769 8.750 1.00 0.00 C ATOM 339 OE1 GLU A 24 6.161 -9.703 8.099 1.00 0.00 O ATOM 340 OE2 GLU A 24 6.236 -8.037 9.583 1.00 0.00 O ATOM 0 H GLU A 24 2.596 -9.140 5.020 1.00 0.00 H new ATOM 0 HA GLU A 24 1.612 -9.136 7.630 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.811 -9.948 7.022 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.274 -8.390 6.366 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.037 -7.370 8.635 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.587 -8.934 9.287 1.00 0.00 H new ATOM 345 N LEU A 25 2.477 -6.117 6.570 1.00 0.00 N ATOM 346 CA LEU A 25 2.344 -4.692 6.836 1.00 0.00 C ATOM 347 C LEU A 25 0.870 -4.301 6.940 1.00 0.00 C ATOM 348 O LEU A 25 0.452 -3.582 7.846 1.00 0.00 O ATOM 349 CB LEU A 25 3.060 -3.901 5.730 1.00 0.00 C ATOM 350 CG LEU A 25 3.216 -2.420 6.109 1.00 0.00 C ATOM 351 CD1 LEU A 25 4.581 -1.910 5.646 1.00 0.00 C ATOM 352 CD2 LEU A 25 2.112 -1.563 5.480 1.00 0.00 C ATOM 0 H LEU A 25 3.053 -6.330 5.756 1.00 0.00 H new ATOM 0 HA LEU A 25 2.810 -4.453 7.792 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.042 -4.336 5.547 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.497 -3.983 4.800 1.00 0.00 H new ATOM 0 HG LEU A 25 3.136 -2.340 7.193 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.688 -0.860 5.917 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.368 -2.490 6.127 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.661 -2.016 4.564 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.252 -0.521 5.768 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.159 -1.649 4.394 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.139 -1.909 5.830 1.00 0.00 H new ATOM 363 N CYS A 26 0.078 -4.785 5.992 1.00 0.00 N ATOM 364 CA CYS A 26 -1.317 -4.443 5.832 1.00 0.00 C ATOM 365 C CYS A 26 -2.123 -4.961 7.017 1.00 0.00 C ATOM 366 O CYS A 26 -2.893 -4.197 7.592 1.00 0.00 O ATOM 367 CB CYS A 26 -1.812 -4.974 4.492 1.00 0.00 C ATOM 368 SG CYS A 26 -1.042 -4.190 3.055 1.00 0.00 S ATOM 0 H CYS A 26 0.407 -5.450 5.292 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.447 -3.361 5.821 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.628 -6.047 4.449 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.891 -4.833 4.434 1.00 0.00 H new ATOM 372 N THR A 27 -1.918 -6.213 7.446 1.00 0.00 N ATOM 373 CA THR A 27 -2.518 -6.675 8.696 1.00 0.00 C ATOM 374 C THR A 27 -2.084 -5.790 9.870 1.00 0.00 C ATOM 375 O THR A 27 -2.907 -5.425 10.706 1.00 0.00 O ATOM 376 CB THR A 27 -2.209 -8.158 8.950 1.00 0.00 C ATOM 377 OG1 THR A 27 -0.942 -8.525 8.447 1.00 0.00 O ATOM 378 CG2 THR A 27 -3.249 -9.041 8.258 1.00 0.00 C ATOM 0 H THR A 27 -1.354 -6.908 6.956 1.00 0.00 H new ATOM 0 HA THR A 27 -3.601 -6.588 8.604 1.00 0.00 H new ATOM 0 HB THR A 27 -2.227 -8.300 10.031 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.316 -7.781 8.564 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.019 -10.090 8.446 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.240 -8.811 8.650 1.00 0.00 H new ATOM 0 HG23 THR A 27 -3.230 -8.852 7.185 1.00 0.00 H new ATOM 386 N LYS A 28 -0.807 -5.396 9.919 1.00 0.00 N ATOM 387 CA LYS A 28 -0.310 -4.466 10.925 1.00 0.00 C ATOM 388 C LYS A 28 -1.080 -3.138 10.872 1.00 0.00 C ATOM 389 O LYS A 28 -1.327 -2.529 11.910 1.00 0.00 O ATOM 390 CB LYS A 28 1.212 -4.278 10.763 1.00 0.00 C ATOM 391 CG LYS A 28 1.954 -4.704 12.038 1.00 0.00 C ATOM 392 CD LYS A 28 3.484 -4.682 11.893 1.00 0.00 C ATOM 393 CE LYS A 28 3.981 -5.760 10.913 1.00 0.00 C ATOM 394 NZ LYS A 28 5.445 -5.953 10.967 1.00 0.00 N ATOM 0 H LYS A 28 -0.095 -5.715 9.262 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.483 -4.883 11.917 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.567 -4.866 9.917 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.432 -3.234 10.541 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.665 -4.043 12.855 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.638 -5.710 12.314 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.802 -3.699 11.544 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.944 -4.838 12.869 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.486 -6.705 11.138 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.693 -5.483 9.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.670 -6.953 10.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.900 -5.365 10.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.797 -5.677 11.906 1.00 0.00 H new ATOM 404 N ASN A 29 -1.496 -2.713 9.674 1.00 0.00 N ATOM 405 CA ASN A 29 -2.336 -1.535 9.463 1.00 0.00 C ATOM 406 C ASN A 29 -3.834 -1.892 9.478 1.00 0.00 C ATOM 407 O ASN A 29 -4.654 -1.139 8.957 1.00 0.00 O ATOM 408 CB ASN A 29 -1.928 -0.824 8.161 1.00 0.00 C ATOM 409 CG ASN A 29 -0.593 -0.093 8.292 1.00 0.00 C ATOM 410 OD1 ASN A 29 -0.553 1.131 8.353 1.00 0.00 O ATOM 411 ND2 ASN A 29 0.518 -0.823 8.326 1.00 0.00 N ATOM 0 H ASN A 29 -1.251 -3.191 8.807 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.177 -0.846 10.292 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.861 -1.556 7.356 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.704 -0.111 7.881 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.426 -0.366 8.404 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.462 -1.840 8.274 1.00 0.00 H new ATOM 417 N GLY A 30 -4.213 -3.014 10.101 1.00 0.00 N ATOM 418 CA GLY A 30 -5.601 -3.365 10.372 1.00 0.00 C ATOM 419 C GLY A 30 -6.419 -3.676 9.117 1.00 0.00 C ATOM 420 O GLY A 30 -7.632 -3.482 9.120 1.00 0.00 O ATOM 0 H GLY A 30 -3.548 -3.712 10.434 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.624 -4.232 11.033 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.075 -2.543 10.908 1.00 0.00 H new ATOM 424 N ALA A 31 -5.771 -4.172 8.060 1.00 0.00 N ATOM 425 CA ALA A 31 -6.415 -4.575 6.814 1.00 0.00 C ATOM 426 C ALA A 31 -6.644 -6.100 6.802 1.00 0.00 C ATOM 427 O ALA A 31 -5.985 -6.806 7.564 1.00 0.00 O ATOM 428 CB ALA A 31 -5.521 -4.103 5.661 1.00 0.00 C ATOM 0 H ALA A 31 -4.760 -4.306 8.050 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.400 -4.120 6.708 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.972 -4.388 4.711 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.416 -3.019 5.702 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.538 -4.566 5.749 1.00 0.00 H new ATOM 434 N LYS A 32 -7.545 -6.630 5.954 1.00 0.00 N ATOM 435 CA LYS A 32 -7.755 -8.085 5.859 1.00 0.00 C ATOM 436 C LYS A 32 -6.436 -8.812 5.568 1.00 0.00 C ATOM 437 O LYS A 32 -6.157 -9.868 6.133 1.00 0.00 O ATOM 438 CB LYS A 32 -8.860 -8.489 4.846 1.00 0.00 C ATOM 439 CG LYS A 32 -8.401 -8.603 3.373 1.00 0.00 C ATOM 440 CD LYS A 32 -9.520 -8.771 2.318 1.00 0.00 C ATOM 441 CE LYS A 32 -10.466 -7.565 2.379 1.00 0.00 C ATOM 442 NZ LYS A 32 -10.956 -6.994 1.102 1.00 0.00 N ATOM 0 H LYS A 32 -8.134 -6.078 5.331 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.120 -8.403 6.835 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.278 -9.447 5.154 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.666 -7.757 4.902 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.827 -7.711 3.124 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -7.723 -9.452 3.291 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.086 -8.856 1.322 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.074 -9.691 2.503 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.335 -7.853 2.970 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -9.958 -6.771 2.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.786 -6.395 1.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.205 -6.421 0.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.222 -7.765 0.456 1.00 0.00 H new ATOM 452 N SER A 33 -5.646 -8.254 4.649 1.00 0.00 N ATOM 453 CA SER A 33 -4.378 -8.778 4.170 1.00 0.00 C ATOM 454 C SER A 33 -3.801 -7.714 3.243 1.00 0.00 C ATOM 455 O SER A 33 -4.283 -6.581 3.230 1.00 0.00 O ATOM 456 CB SER A 33 -4.569 -10.146 3.485 1.00 0.00 C ATOM 457 OG SER A 33 -5.371 -10.050 2.319 1.00 0.00 O ATOM 0 H SER A 33 -5.894 -7.374 4.197 1.00 0.00 H new ATOM 0 HA SER A 33 -3.681 -8.971 4.985 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.595 -10.559 3.222 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.031 -10.841 4.186 1.00 0.00 H new ATOM 0 HG SER A 33 -5.467 -10.937 1.914 1.00 0.00 H new ATOM 462 N GLY A 34 -2.798 -8.066 2.444 1.00 0.00 N ATOM 463 CA GLY A 34 -2.187 -7.179 1.478 1.00 0.00 C ATOM 464 C GLY A 34 -1.616 -8.015 0.355 1.00 0.00 C ATOM 465 O GLY A 34 -1.668 -9.245 0.438 1.00 0.00 O ATOM 0 H GLY A 34 -2.383 -8.998 2.456 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.924 -6.476 1.090 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.401 -6.589 1.949 1.00 0.00 H new ATOM 469 N SER A 35 -1.177 -7.351 -0.710 1.00 0.00 N ATOM 470 CA SER A 35 -0.467 -7.935 -1.830 1.00 0.00 C ATOM 471 C SER A 35 0.384 -6.834 -2.456 1.00 0.00 C ATOM 472 O SER A 35 0.200 -5.664 -2.125 1.00 0.00 O ATOM 473 CB SER A 35 -1.460 -8.529 -2.843 1.00 0.00 C ATOM 474 OG SER A 35 -1.983 -9.754 -2.361 1.00 0.00 O ATOM 0 H SER A 35 -1.316 -6.346 -0.815 1.00 0.00 H new ATOM 0 HA SER A 35 0.174 -8.753 -1.502 1.00 0.00 H new ATOM 0 HB2 SER A 35 -2.272 -7.825 -3.022 1.00 0.00 H new ATOM 0 HB3 SER A 35 -0.962 -8.690 -3.799 1.00 0.00 H new ATOM 0 HG SER A 35 -1.288 -10.444 -2.398 1.00 0.00 H new ATOM 479 N CYS A 36 1.305 -7.198 -3.346 1.00 0.00 N ATOM 480 CA CYS A 36 2.185 -6.271 -4.043 1.00 0.00 C ATOM 481 C CYS A 36 2.010 -6.403 -5.553 1.00 0.00 C ATOM 482 O CYS A 36 2.827 -7.040 -6.213 1.00 0.00 O ATOM 483 CB CYS A 36 3.635 -6.520 -3.644 1.00 0.00 C ATOM 484 SG CYS A 36 4.783 -5.381 -4.453 1.00 0.00 S ATOM 0 H CYS A 36 1.461 -8.172 -3.607 1.00 0.00 H new ATOM 0 HA CYS A 36 1.919 -5.253 -3.757 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.733 -6.422 -2.563 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.907 -7.545 -3.897 1.00 0.00 H new ATOM 488 N PRO A 37 0.958 -5.813 -6.135 1.00 0.00 N ATOM 489 CA PRO A 37 0.876 -5.668 -7.574 1.00 0.00 C ATOM 490 C PRO A 37 2.040 -4.809 -8.085 1.00 0.00 C ATOM 491 O PRO A 37 2.406 -3.802 -7.473 1.00 0.00 O ATOM 492 CB PRO A 37 -0.487 -5.033 -7.851 1.00 0.00 C ATOM 493 CG PRO A 37 -0.858 -4.351 -6.539 1.00 0.00 C ATOM 494 CD PRO A 37 -0.196 -5.225 -5.479 1.00 0.00 C ATOM 0 HA PRO A 37 0.959 -6.621 -8.096 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -0.433 -4.316 -8.670 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.226 -5.783 -8.132 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.488 -3.326 -6.502 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.938 -4.305 -6.403 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.102 -4.635 -4.612 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.880 -5.995 -5.121 1.00 0.00 H new ATOM 499 N TYR A 38 2.632 -5.243 -9.204 1.00 0.00 N ATOM 500 CA TYR A 38 3.782 -4.599 -9.824 1.00 0.00 C ATOM 501 C TYR A 38 3.269 -3.487 -10.734 1.00 0.00 C ATOM 502 O TYR A 38 3.234 -2.326 -10.324 1.00 0.00 O ATOM 503 CB TYR A 38 4.644 -5.648 -10.549 1.00 0.00 C ATOM 504 CG TYR A 38 5.284 -6.721 -9.683 1.00 0.00 C ATOM 505 CD1 TYR A 38 5.145 -6.730 -8.282 1.00 0.00 C ATOM 506 CD2 TYR A 38 6.001 -7.755 -10.313 1.00 0.00 C ATOM 507 CE1 TYR A 38 5.724 -7.759 -7.520 1.00 0.00 C ATOM 508 CE2 TYR A 38 6.595 -8.774 -9.551 1.00 0.00 C ATOM 509 CZ TYR A 38 6.463 -8.770 -8.151 1.00 0.00 C ATOM 510 OH TYR A 38 7.067 -9.737 -7.402 1.00 0.00 O ATOM 0 H TYR A 38 2.314 -6.070 -9.710 1.00 0.00 H new ATOM 0 HA TYR A 38 4.436 -4.142 -9.082 1.00 0.00 H new ATOM 0 HB2 TYR A 38 4.023 -6.140 -11.298 1.00 0.00 H new ATOM 0 HB3 TYR A 38 5.436 -5.126 -11.085 1.00 0.00 H new ATOM 0 HD1 TYR A 38 4.591 -5.943 -7.791 1.00 0.00 H new ATOM 0 HD2 TYR A 38 6.095 -7.765 -11.389 1.00 0.00 H new ATOM 0 HE1 TYR A 38 5.600 -7.771 -6.447 1.00 0.00 H new ATOM 0 HE2 TYR A 38 7.152 -9.560 -10.039 1.00 0.00 H new ATOM 0 HH TYR A 38 7.538 -10.362 -7.992 1.00 0.00 H new ATOM 519 N LEU A 39 2.808 -3.876 -11.928 1.00 0.00 N ATOM 520 CA LEU A 39 1.976 -3.089 -12.821 1.00 0.00 C ATOM 521 C LEU A 39 2.665 -1.834 -13.359 1.00 0.00 C ATOM 522 O LEU A 39 3.787 -1.495 -12.989 1.00 0.00 O ATOM 523 CB LEU A 39 0.633 -2.765 -12.147 1.00 0.00 C ATOM 524 CG LEU A 39 -0.047 -3.996 -11.520 1.00 0.00 C ATOM 525 CD1 LEU A 39 -1.409 -3.550 -10.970 1.00 0.00 C ATOM 526 CD2 LEU A 39 -0.280 -5.116 -12.542 1.00 0.00 C ATOM 0 H LEU A 39 3.021 -4.798 -12.310 1.00 0.00 H new ATOM 0 HA LEU A 39 1.788 -3.703 -13.702 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.795 -2.014 -11.373 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.038 -2.324 -12.884 1.00 0.00 H new ATOM 0 HG LEU A 39 0.605 -4.389 -10.740 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.916 -4.403 -10.518 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -1.262 -2.775 -10.218 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -2.018 -3.155 -11.783 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.762 -5.962 -12.051 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.920 -4.749 -13.344 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.676 -5.434 -12.958 1.00 0.00 H new ATOM 537 N GLY A 40 1.975 -1.148 -14.273 1.00 0.00 N ATOM 538 CA GLY A 40 2.441 0.112 -14.815 1.00 0.00 C ATOM 539 C GLY A 40 2.405 1.161 -13.712 1.00 0.00 C ATOM 540 O GLY A 40 3.444 1.474 -13.127 1.00 0.00 O ATOM 0 H GLY A 40 1.080 -1.457 -14.652 1.00 0.00 H new ATOM 0 HA2 GLY A 40 3.454 0.005 -15.202 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.812 0.420 -15.650 1.00 0.00 H new ATOM 544 N GLU A 41 1.206 1.696 -13.440 1.00 0.00 N ATOM 545 CA GLU A 41 0.919 2.752 -12.473 1.00 0.00 C ATOM 546 C GLU A 41 2.020 2.903 -11.418 1.00 0.00 C ATOM 547 O GLU A 41 2.829 3.833 -11.450 1.00 0.00 O ATOM 548 CB GLU A 41 -0.380 2.409 -11.727 1.00 0.00 C ATOM 549 CG GLU A 41 -1.691 2.317 -12.501 1.00 0.00 C ATOM 550 CD GLU A 41 -2.805 1.927 -11.526 1.00 0.00 C ATOM 551 OE1 GLU A 41 -2.465 1.667 -10.343 1.00 0.00 O ATOM 552 OE2 GLU A 41 -3.965 1.884 -11.978 1.00 0.00 O ATOM 0 H GLU A 41 0.364 1.380 -13.921 1.00 0.00 H new ATOM 0 HA GLU A 41 0.842 3.683 -13.035 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.227 1.451 -11.229 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.514 3.157 -10.945 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -1.919 3.272 -12.974 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.609 1.578 -13.298 1.00 0.00 H new ATOM 557 N HIS A 42 2.028 1.929 -10.509 1.00 0.00 N ATOM 558 CA HIS A 42 2.605 1.989 -9.189 1.00 0.00 C ATOM 559 C HIS A 42 3.965 1.302 -9.132 1.00 0.00 C ATOM 560 O HIS A 42 4.674 1.500 -8.150 1.00 0.00 O ATOM 561 CB HIS A 42 1.605 1.338 -8.224 1.00 0.00 C ATOM 562 CG HIS A 42 0.497 2.267 -7.791 1.00 0.00 C ATOM 563 ND1 HIS A 42 -0.674 2.580 -8.455 1.00 0.00 N ATOM 564 CD2 HIS A 42 0.511 2.984 -6.630 1.00 0.00 C ATOM 565 CE1 HIS A 42 -1.315 3.504 -7.717 1.00 0.00 C ATOM 566 NE2 HIS A 42 -0.633 3.781 -6.593 1.00 0.00 N ATOM 0 H HIS A 42 1.601 1.022 -10.699 1.00 0.00 H new ATOM 0 HA HIS A 42 2.786 3.026 -8.907 1.00 0.00 H new ATOM 0 HB2 HIS A 42 1.168 0.462 -8.702 1.00 0.00 H new ATOM 0 HB3 HIS A 42 2.140 0.986 -7.342 1.00 0.00 H new ATOM 0 HD1 HIS A 42 -0.993 2.184 -9.339 1.00 0.00 H new ATOM 0 HD2 HIS A 42 1.277 2.942 -5.870 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -2.254 3.962 -7.992 1.00 0.00 H new ATOM 573 N LYS A 43 4.344 0.539 -10.169 1.00 0.00 N ATOM 574 CA LYS A 43 5.661 -0.089 -10.261 1.00 0.00 C ATOM 575 C LYS A 43 6.106 -0.728 -8.934 1.00 0.00 C ATOM 576 O LYS A 43 7.149 -0.358 -8.405 1.00 0.00 O ATOM 577 CB LYS A 43 6.684 0.943 -10.777 1.00 0.00 C ATOM 578 CG LYS A 43 6.103 1.679 -11.987 1.00 0.00 C ATOM 579 CD LYS A 43 6.994 2.770 -12.582 1.00 0.00 C ATOM 580 CE LYS A 43 6.270 3.455 -13.756 1.00 0.00 C ATOM 581 NZ LYS A 43 4.857 3.796 -13.454 1.00 0.00 N ATOM 0 H LYS A 43 3.740 0.343 -10.967 1.00 0.00 H new ATOM 0 HA LYS A 43 5.599 -0.912 -10.973 1.00 0.00 H new ATOM 0 HB2 LYS A 43 6.928 1.655 -9.988 1.00 0.00 H new ATOM 0 HB3 LYS A 43 7.612 0.443 -11.054 1.00 0.00 H new ATOM 0 HG2 LYS A 43 5.885 0.948 -12.765 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.153 2.128 -11.696 1.00 0.00 H new ATOM 0 HD2 LYS A 43 7.243 3.506 -11.817 1.00 0.00 H new ATOM 0 HD3 LYS A 43 7.934 2.337 -12.925 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.807 4.365 -14.024 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.301 2.799 -14.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.523 4.518 -14.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 4.268 2.944 -13.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 4.789 4.165 -12.484 1.00 0.00 H new ATOM 591 N PHE A 44 5.328 -1.700 -8.434 1.00 0.00 N ATOM 592 CA PHE A 44 5.513 -2.388 -7.147 1.00 0.00 C ATOM 593 C PHE A 44 5.049 -1.499 -5.993 1.00 0.00 C ATOM 594 O PHE A 44 5.834 -0.715 -5.466 1.00 0.00 O ATOM 595 CB PHE A 44 6.951 -2.889 -6.885 1.00 0.00 C ATOM 596 CG PHE A 44 7.464 -4.040 -7.738 1.00 0.00 C ATOM 597 CD1 PHE A 44 7.649 -3.882 -9.125 1.00 0.00 C ATOM 598 CD2 PHE A 44 7.951 -5.202 -7.107 1.00 0.00 C ATOM 599 CE1 PHE A 44 8.277 -4.889 -9.879 1.00 0.00 C ATOM 600 CE2 PHE A 44 8.606 -6.196 -7.855 1.00 0.00 C ATOM 601 CZ PHE A 44 8.760 -6.045 -9.243 1.00 0.00 C ATOM 0 H PHE A 44 4.513 -2.045 -8.941 1.00 0.00 H new ATOM 0 HA PHE A 44 4.894 -3.283 -7.208 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.629 -2.046 -7.016 1.00 0.00 H new ATOM 0 HB3 PHE A 44 7.016 -3.191 -5.840 1.00 0.00 H new ATOM 0 HD1 PHE A 44 7.306 -2.981 -9.613 1.00 0.00 H new ATOM 0 HD2 PHE A 44 7.820 -5.330 -6.043 1.00 0.00 H new ATOM 0 HE1 PHE A 44 8.388 -4.774 -10.947 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.991 -7.076 -7.362 1.00 0.00 H new ATOM 0 HZ PHE A 44 9.249 -6.816 -9.820 1.00 0.00 H new ATOM 610 N ALA A 45 3.797 -1.662 -5.548 1.00 0.00 N ATOM 611 CA ALA A 45 3.305 -0.990 -4.348 1.00 0.00 C ATOM 612 C ALA A 45 2.378 -1.914 -3.563 1.00 0.00 C ATOM 613 O ALA A 45 1.724 -2.774 -4.146 1.00 0.00 O ATOM 614 CB ALA A 45 2.581 0.300 -4.726 1.00 0.00 C ATOM 0 H ALA A 45 3.107 -2.257 -6.006 1.00 0.00 H new ATOM 0 HA ALA A 45 4.155 -0.738 -3.714 1.00 0.00 H new ATOM 0 HB1 ALA A 45 2.219 0.792 -3.823 1.00 0.00 H new ATOM 0 HB2 ALA A 45 3.269 0.964 -5.250 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.737 0.067 -5.375 1.00 0.00 H new ATOM 620 N CYS A 46 2.329 -1.732 -2.240 1.00 0.00 N ATOM 621 CA CYS A 46 1.519 -2.558 -1.354 1.00 0.00 C ATOM 622 C CYS A 46 0.037 -2.213 -1.511 1.00 0.00 C ATOM 623 O CYS A 46 -0.453 -1.242 -0.933 1.00 0.00 O ATOM 624 CB CYS A 46 1.963 -2.409 0.111 1.00 0.00 C ATOM 625 SG CYS A 46 3.590 -3.054 0.581 1.00 0.00 S ATOM 0 H CYS A 46 2.854 -1.003 -1.756 1.00 0.00 H new ATOM 0 HA CYS A 46 1.665 -3.600 -1.637 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.941 -1.348 0.360 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.217 -2.899 0.737 1.00 0.00 H new ATOM 629 N TYR A 47 -0.686 -3.032 -2.275 1.00 0.00 N ATOM 630 CA TYR A 47 -2.136 -3.010 -2.320 1.00 0.00 C ATOM 631 C TYR A 47 -2.648 -3.732 -1.079 1.00 0.00 C ATOM 632 O TYR A 47 -2.695 -4.963 -1.037 1.00 0.00 O ATOM 633 CB TYR A 47 -2.634 -3.627 -3.629 1.00 0.00 C ATOM 634 CG TYR A 47 -4.092 -3.350 -3.942 1.00 0.00 C ATOM 635 CD1 TYR A 47 -4.472 -2.068 -4.383 1.00 0.00 C ATOM 636 CD2 TYR A 47 -5.051 -4.380 -3.900 1.00 0.00 C ATOM 637 CE1 TYR A 47 -5.800 -1.813 -4.761 1.00 0.00 C ATOM 638 CE2 TYR A 47 -6.359 -4.143 -4.355 1.00 0.00 C ATOM 639 CZ TYR A 47 -6.745 -2.851 -4.744 1.00 0.00 C ATOM 640 OH TYR A 47 -8.051 -2.589 -5.021 1.00 0.00 O ATOM 0 H TYR A 47 -0.270 -3.736 -2.885 1.00 0.00 H new ATOM 0 HA TYR A 47 -2.522 -1.991 -2.308 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.022 -3.251 -4.449 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.483 -4.706 -3.588 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.738 -1.277 -4.431 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -4.781 -5.353 -3.518 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -6.094 -0.819 -5.065 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -7.068 -4.956 -4.405 1.00 0.00 H new ATOM 0 HH TYR A 47 -8.374 -1.878 -4.430 1.00 0.00 H new ATOM 649 N CYS A 48 -2.992 -2.960 -0.050 1.00 0.00 N ATOM 650 CA CYS A 48 -3.633 -3.494 1.134 1.00 0.00 C ATOM 651 C CYS A 48 -5.092 -3.745 0.812 1.00 0.00 C ATOM 652 O CYS A 48 -5.667 -3.074 -0.040 1.00 0.00 O ATOM 653 CB CYS A 48 -3.516 -2.552 2.330 1.00 0.00 C ATOM 654 SG CYS A 48 -1.857 -2.293 2.996 1.00 0.00 S ATOM 0 H CYS A 48 -2.832 -1.953 -0.020 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.131 -4.421 1.413 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.922 -1.583 2.041 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.148 -2.937 3.130 1.00 0.00 H new ATOM 658 N LYS A 49 -5.678 -4.732 1.479 1.00 0.00 N ATOM 659 CA LYS A 49 -7.043 -5.152 1.267 1.00 0.00 C ATOM 660 C LYS A 49 -7.834 -4.958 2.556 1.00 0.00 C ATOM 661 O LYS A 49 -7.353 -5.293 3.633 1.00 0.00 O ATOM 662 CB LYS A 49 -7.034 -6.588 0.771 1.00 0.00 C ATOM 663 CG LYS A 49 -6.483 -6.647 -0.660 1.00 0.00 C ATOM 664 CD LYS A 49 -6.074 -8.082 -0.968 1.00 0.00 C ATOM 665 CE LYS A 49 -4.635 -8.312 -0.482 1.00 0.00 C ATOM 666 NZ LYS A 49 -4.057 -9.637 -0.803 1.00 0.00 N ATOM 0 H LYS A 49 -5.198 -5.271 2.199 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.538 -4.549 0.506 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -6.423 -7.205 1.430 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -8.044 -6.997 0.797 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -7.238 -6.309 -1.370 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -5.627 -5.980 -0.763 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -6.752 -8.780 -0.477 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -6.143 -8.271 -2.039 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -3.997 -7.542 -0.915 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.609 -8.176 0.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -3.448 -9.949 -0.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -4.824 -10.326 -0.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -3.493 -9.568 -1.674 1.00 0.00 H new ATOM 676 N ASP A 50 -9.039 -4.411 2.435 1.00 0.00 N ATOM 677 CA ASP A 50 -9.832 -3.780 3.490 1.00 0.00 C ATOM 678 C ASP A 50 -8.977 -2.827 4.329 1.00 0.00 C ATOM 679 O ASP A 50 -9.057 -2.797 5.554 1.00 0.00 O ATOM 680 CB ASP A 50 -10.563 -4.814 4.361 1.00 0.00 C ATOM 681 CG ASP A 50 -11.877 -5.315 3.773 1.00 0.00 C ATOM 682 OD1 ASP A 50 -12.081 -5.145 2.549 1.00 0.00 O ATOM 683 OD2 ASP A 50 -12.612 -5.977 4.530 1.00 0.00 O ATOM 0 H ASP A 50 -9.522 -4.394 1.537 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.605 -3.185 3.003 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -9.903 -5.666 4.523 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -10.761 -4.373 5.338 1.00 0.00 H new ATOM 687 N LEU A 51 -8.176 -1.996 3.671 1.00 0.00 N ATOM 688 CA LEU A 51 -7.477 -0.918 4.343 1.00 0.00 C ATOM 689 C LEU A 51 -8.529 0.060 4.881 1.00 0.00 C ATOM 690 O LEU A 51 -9.336 0.551 4.079 1.00 0.00 O ATOM 691 CB LEU A 51 -6.549 -0.234 3.331 1.00 0.00 C ATOM 692 CG LEU A 51 -5.614 0.798 3.977 1.00 0.00 C ATOM 693 CD1 LEU A 51 -4.495 0.127 4.781 1.00 0.00 C ATOM 694 CD2 LEU A 51 -4.989 1.672 2.883 1.00 0.00 C ATOM 0 H LEU A 51 -7.997 -2.053 2.668 1.00 0.00 H new ATOM 0 HA LEU A 51 -6.872 -1.283 5.173 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.951 -0.992 2.825 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.152 0.258 2.568 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.207 1.404 4.661 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.855 0.891 5.222 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -4.931 -0.482 5.573 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.902 -0.506 4.121 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.324 2.406 3.339 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.420 1.045 2.197 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.777 2.188 2.335 1.00 0.00 H new ATOM 705 N PRO A 52 -8.547 0.375 6.189 1.00 0.00 N ATOM 706 CA PRO A 52 -9.511 1.303 6.759 1.00 0.00 C ATOM 707 C PRO A 52 -9.280 2.724 6.243 1.00 0.00 C ATOM 708 O PRO A 52 -8.143 3.117 5.959 1.00 0.00 O ATOM 709 CB PRO A 52 -9.362 1.192 8.278 1.00 0.00 C ATOM 710 CG PRO A 52 -7.920 0.722 8.456 1.00 0.00 C ATOM 711 CD PRO A 52 -7.678 -0.155 7.230 1.00 0.00 C ATOM 0 HA PRO A 52 -10.531 1.058 6.464 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.537 2.149 8.770 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.072 0.481 8.701 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -7.226 1.561 8.493 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -7.792 0.162 9.382 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -6.633 -0.119 6.923 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -7.912 -1.198 7.442 1.00 0.00 H new ATOM 716 N ASP A 53 -10.382 3.464 6.087 1.00 0.00 N ATOM 717 CA ASP A 53 -10.464 4.839 5.601 1.00 0.00 C ATOM 718 C ASP A 53 -9.332 5.709 6.153 1.00 0.00 C ATOM 719 O ASP A 53 -8.615 6.353 5.388 1.00 0.00 O ATOM 720 CB ASP A 53 -11.851 5.421 5.920 1.00 0.00 C ATOM 721 CG ASP A 53 -12.123 5.625 7.408 1.00 0.00 C ATOM 722 OD1 ASP A 53 -11.579 4.825 8.203 1.00 0.00 O ATOM 723 OD2 ASP A 53 -12.845 6.592 7.723 1.00 0.00 O ATOM 0 H ASP A 53 -11.303 3.089 6.314 1.00 0.00 H new ATOM 0 HA ASP A 53 -10.336 4.832 4.519 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -11.956 6.378 5.409 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -12.613 4.757 5.512 1.00 0.00 H new ATOM 727 N ASN A 54 -9.163 5.683 7.474 1.00 0.00 N ATOM 728 CA ASN A 54 -8.152 6.416 8.219 1.00 0.00 C ATOM 729 C ASN A 54 -6.767 6.308 7.584 1.00 0.00 C ATOM 730 O ASN A 54 -6.048 7.300 7.496 1.00 0.00 O ATOM 731 CB ASN A 54 -8.111 5.886 9.655 1.00 0.00 C ATOM 732 CG ASN A 54 -6.997 6.539 10.457 1.00 0.00 C ATOM 733 OD1 ASN A 54 -7.080 7.707 10.818 1.00 0.00 O ATOM 734 ND2 ASN A 54 -5.947 5.787 10.763 1.00 0.00 N ATOM 0 H ASN A 54 -9.760 5.120 8.080 1.00 0.00 H new ATOM 0 HA ASN A 54 -8.425 7.471 8.208 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -9.069 6.073 10.141 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -7.966 4.806 9.641 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -5.182 6.179 11.312 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -5.905 4.818 10.449 1.00 0.00 H new ATOM 740 N VAL A 55 -6.364 5.102 7.174 1.00 0.00 N ATOM 741 CA VAL A 55 -5.029 4.894 6.635 1.00 0.00 C ATOM 742 C VAL A 55 -5.062 5.289 5.150 1.00 0.00 C ATOM 743 O VAL A 55 -5.925 4.799 4.415 1.00 0.00 O ATOM 744 CB VAL A 55 -4.571 3.449 6.886 1.00 0.00 C ATOM 745 CG1 VAL A 55 -3.110 3.281 6.453 1.00 0.00 C ATOM 746 CG2 VAL A 55 -4.656 3.092 8.377 1.00 0.00 C ATOM 0 H VAL A 55 -6.944 4.263 7.207 1.00 0.00 H new ATOM 0 HA VAL A 55 -4.288 5.518 7.134 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.227 2.795 6.312 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.793 2.254 6.634 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.017 3.508 5.391 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -2.480 3.962 7.026 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.326 2.064 8.524 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -4.016 3.764 8.949 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.686 3.194 8.717 1.00 0.00 H new ATOM 756 N PRO A 56 -4.196 6.213 4.699 1.00 0.00 N ATOM 757 CA PRO A 56 -4.346 6.858 3.404 1.00 0.00 C ATOM 758 C PRO A 56 -3.958 5.948 2.235 1.00 0.00 C ATOM 759 O PRO A 56 -3.193 4.993 2.386 1.00 0.00 O ATOM 760 CB PRO A 56 -3.467 8.111 3.463 1.00 0.00 C ATOM 761 CG PRO A 56 -2.376 7.723 4.458 1.00 0.00 C ATOM 762 CD PRO A 56 -3.128 6.846 5.457 1.00 0.00 C ATOM 0 HA PRO A 56 -5.391 7.105 3.218 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -3.052 8.358 2.486 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -4.029 8.982 3.800 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -1.563 7.181 3.976 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.936 8.597 4.938 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -2.467 6.101 5.899 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -3.530 7.442 6.277 1.00 0.00 H new ATOM 767 N ILE A 57 -4.491 6.291 1.059 1.00 0.00 N ATOM 768 CA ILE A 57 -4.194 5.658 -0.219 1.00 0.00 C ATOM 769 C ILE A 57 -3.071 6.436 -0.917 1.00 0.00 C ATOM 770 O ILE A 57 -2.874 7.620 -0.645 1.00 0.00 O ATOM 771 CB ILE A 57 -5.466 5.589 -1.087 1.00 0.00 C ATOM 772 CG1 ILE A 57 -5.924 6.974 -1.584 1.00 0.00 C ATOM 773 CG2 ILE A 57 -6.586 4.891 -0.300 1.00 0.00 C ATOM 774 CD1 ILE A 57 -7.171 6.898 -2.469 1.00 0.00 C ATOM 0 H ILE A 57 -5.168 7.049 0.973 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.855 4.635 -0.058 1.00 0.00 H new ATOM 0 HB ILE A 57 -5.228 5.009 -1.979 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -6.130 7.614 -0.726 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -5.114 7.442 -2.143 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -7.486 4.842 -0.913 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -6.271 3.881 -0.037 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -6.797 5.454 0.609 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -7.450 7.901 -2.791 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -6.960 6.282 -3.343 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -7.992 6.457 -1.904 1.00 0.00 H new ATOM 785 N ARG A 58 -2.365 5.790 -1.843 1.00 0.00 N ATOM 786 CA ARG A 58 -1.381 6.414 -2.708 1.00 0.00 C ATOM 787 C ARG A 58 -2.127 7.221 -3.767 1.00 0.00 C ATOM 788 O ARG A 58 -2.665 6.633 -4.704 1.00 0.00 O ATOM 789 CB ARG A 58 -0.513 5.310 -3.341 1.00 0.00 C ATOM 790 CG ARG A 58 0.566 5.818 -4.307 1.00 0.00 C ATOM 791 CD ARG A 58 1.530 6.764 -3.595 1.00 0.00 C ATOM 792 NE ARG A 58 2.775 6.988 -4.347 1.00 0.00 N ATOM 793 CZ ARG A 58 3.003 8.002 -5.197 1.00 0.00 C ATOM 794 NH1 ARG A 58 2.007 8.751 -5.663 1.00 0.00 N ATOM 795 NH2 ARG A 58 4.246 8.284 -5.601 1.00 0.00 N ATOM 0 H ARG A 58 -2.469 4.790 -2.012 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.725 7.086 -2.155 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.031 4.744 -2.544 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.163 4.617 -3.875 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.117 4.973 -4.720 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.097 6.333 -5.145 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.035 7.721 -3.429 1.00 0.00 H new ATOM 0 HD3 ARG A 58 1.773 6.356 -2.614 1.00 0.00 H new ATOM 0 HE ARG A 58 3.529 6.315 -4.211 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.047 8.560 -5.375 1.00 0.00 H new ATOM 0 HH12 ARG A 58 2.203 9.516 -6.308 1.00 0.00 H new ATOM 0 HH21 ARG A 58 5.031 7.727 -5.263 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.409 9.056 -6.247 1.00 0.00 H new ATOM 806 N VAL A 59 -2.170 8.553 -3.656 1.00 0.00 N ATOM 807 CA VAL A 59 -2.783 9.346 -4.717 1.00 0.00 C ATOM 808 C VAL A 59 -1.775 9.431 -5.871 1.00 0.00 C ATOM 809 O VAL A 59 -0.567 9.376 -5.608 1.00 0.00 O ATOM 810 CB VAL A 59 -3.287 10.714 -4.211 1.00 0.00 C ATOM 811 CG1 VAL A 59 -4.326 10.515 -3.099 1.00 0.00 C ATOM 812 CG2 VAL A 59 -2.194 11.666 -3.719 1.00 0.00 C ATOM 0 H VAL A 59 -1.800 9.087 -2.869 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.690 8.864 -5.083 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.729 11.193 -5.084 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.675 11.487 -2.749 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.170 9.945 -3.487 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.872 9.972 -2.270 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.648 12.599 -3.385 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.657 11.206 -2.890 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -1.498 11.872 -4.532 1.00 0.00 H new ATOM 822 N PRO A 60 -2.217 9.530 -7.136 1.00 0.00 N ATOM 823 CA PRO A 60 -1.332 9.531 -8.293 1.00 0.00 C ATOM 824 C PRO A 60 -0.614 10.881 -8.432 1.00 0.00 C ATOM 825 O PRO A 60 -0.869 11.644 -9.359 1.00 0.00 O ATOM 826 CB PRO A 60 -2.237 9.201 -9.487 1.00 0.00 C ATOM 827 CG PRO A 60 -3.583 9.788 -9.065 1.00 0.00 C ATOM 828 CD PRO A 60 -3.610 9.512 -7.562 1.00 0.00 C ATOM 0 HA PRO A 60 -0.528 8.800 -8.211 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -1.870 9.652 -10.409 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -2.301 8.127 -9.661 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.646 10.854 -9.283 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.414 9.307 -9.581 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -4.191 10.269 -7.035 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -4.073 8.549 -7.348 1.00 0.00 H new ATOM 833 N GLY A 61 0.300 11.168 -7.504 1.00 0.00 N ATOM 834 CA GLY A 61 1.125 12.367 -7.507 1.00 0.00 C ATOM 835 C GLY A 61 2.491 12.082 -6.883 1.00 0.00 C ATOM 836 O GLY A 61 2.956 10.938 -6.878 1.00 0.00 O ATOM 0 H GLY A 61 0.488 10.554 -6.711 1.00 0.00 H new ATOM 0 HA2 GLY A 61 1.253 12.724 -8.529 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.624 13.161 -6.953 1.00 0.00 H new ATOM 840 N LYS A 62 3.124 13.123 -6.338 1.00 0.00 N ATOM 841 CA LYS A 62 4.410 13.021 -5.660 1.00 0.00 C ATOM 842 C LYS A 62 4.306 12.166 -4.389 1.00 0.00 C ATOM 843 O LYS A 62 3.222 11.729 -4.005 1.00 0.00 O ATOM 844 CB LYS A 62 4.911 14.431 -5.312 1.00 0.00 C ATOM 845 CG LYS A 62 5.189 15.296 -6.547 1.00 0.00 C ATOM 846 CD LYS A 62 5.770 16.642 -6.091 1.00 0.00 C ATOM 847 CE LYS A 62 6.074 17.544 -7.296 1.00 0.00 C ATOM 848 NZ LYS A 62 6.656 18.840 -6.885 1.00 0.00 N ATOM 0 H LYS A 62 2.749 14.072 -6.358 1.00 0.00 H new ATOM 0 HA LYS A 62 5.118 12.532 -6.329 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.169 14.929 -4.687 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.823 14.350 -4.721 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.888 14.790 -7.212 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.270 15.454 -7.111 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.064 17.141 -5.427 1.00 0.00 H new ATOM 0 HD3 LYS A 62 6.682 16.474 -5.518 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.765 17.033 -7.966 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.157 17.720 -7.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.846 19.418 -7.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.987 19.340 -6.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 7.545 18.674 -6.371 1.00 0.00 H new ATOM 858 N CYS A 63 5.450 11.954 -3.737 1.00 0.00 N ATOM 859 CA CYS A 63 5.601 11.402 -2.397 1.00 0.00 C ATOM 860 C CYS A 63 6.689 12.261 -1.758 1.00 0.00 C ATOM 861 O CYS A 63 7.649 12.611 -2.445 1.00 0.00 O ATOM 862 CB CYS A 63 6.033 9.926 -2.485 1.00 0.00 C ATOM 863 SG CYS A 63 7.410 9.384 -1.427 1.00 0.00 S ATOM 0 H CYS A 63 6.350 12.179 -4.160 1.00 0.00 H new ATOM 0 HA CYS A 63 4.678 11.419 -1.818 1.00 0.00 H new ATOM 0 HB2 CYS A 63 5.166 9.308 -2.250 1.00 0.00 H new ATOM 0 HB3 CYS A 63 6.303 9.717 -3.520 1.00 0.00 H new ATOM 867 N HIS A 64 6.512 12.670 -0.500 1.00 0.00 N ATOM 868 CA HIS A 64 7.407 13.574 0.211 1.00 0.00 C ATOM 869 C HIS A 64 7.979 12.857 1.429 1.00 0.00 C ATOM 870 O HIS A 64 7.252 12.123 2.098 1.00 0.00 O ATOM 871 CB HIS A 64 6.628 14.828 0.629 1.00 0.00 C ATOM 872 CG HIS A 64 5.843 15.469 -0.490 1.00 0.00 C ATOM 873 ND1 HIS A 64 4.558 15.953 -0.405 1.00 0.00 N ATOM 874 CD2 HIS A 64 6.251 15.610 -1.790 1.00 0.00 C ATOM 875 CE1 HIS A 64 4.208 16.387 -1.629 1.00 0.00 C ATOM 876 NE2 HIS A 64 5.207 16.202 -2.508 1.00 0.00 N ATOM 0 H HIS A 64 5.718 12.370 0.065 1.00 0.00 H new ATOM 0 HA HIS A 64 8.232 13.876 -0.434 1.00 0.00 H new ATOM 0 HB2 HIS A 64 5.943 14.565 1.435 1.00 0.00 H new ATOM 0 HB3 HIS A 64 7.328 15.560 1.032 1.00 0.00 H new ATOM 0 HD1 HIS A 64 3.977 15.978 0.433 1.00 0.00 H new ATOM 0 HD2 HIS A 64 7.210 15.316 -2.190 1.00 0.00 H new ATOM 0 HE1 HIS A 64 3.252 16.826 -1.873 1.00 0.00 H new TER 883 HIS A 64