USER MOD reduce.3.24.130724 H: found=0, std=0, add=761, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 761 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 88 HIS : no HD1:sc= -0.0888 X(o=-0.18,f=-0.41) USER MOD Set 1.2: A 92 GLN : amide:sc= -0.0883 X(o=-0.18,f=-0.21) USER MOD Set 2.1: A 39 HIS : no HD1:sc= 0.325 K(o=1.3,f=-5.8!) USER MOD Set 2.2: A 44 SER OG : rot -132:sc= 0.989 USER MOD Set 3.1: A 19 GLN : amide:sc= -1.4! K(o=-2.8!,f=-0.18) USER MOD Set 3.2: A 22 GLN : amide:sc= -1.44! K(o=-2.8!,f=-0.18) USER MOD Single : A 1 GLY N :NH3+ -120:sc= 0.0981 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0967 USER MOD Single : A 7 THR OG1 : rot -34:sc= 0.575 USER MOD Single : A 14 ASN : amide:sc= -0.277 K(o=-0.28,f=-1.4!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -2.03! C(o=-2!,f=-2.1!) USER MOD Single : A 21 GLN : amide:sc= -1.03 K(o=-1,f=1) USER MOD Single : A 23 GLN : amide:sc= -2.72! C(o=-2.7!,f=-5.7!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 84:sc= 0.51 USER MOD Single : A 33 THR OG1 : rot 71:sc= 0.293 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=-0.0043) USER MOD Single : A 41 THR OG1 : rot 180:sc= -1.5! USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot -170:sc= -2.34! USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0.499 USER MOD Single : A 66 ASN : amide:sc= -0.91 X(o=-0.91,f=-0.41) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot -56:sc= 1.02 USER MOD Single : A 70 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 71 ASN : amide:sc= -7.38! C(o=-7.4!,f=-12!) USER MOD Single : A 72 THR OG1 : rot -75:sc= -0.535! USER MOD Single : A 79 THR OG1 : rot -2:sc= 1.11 USER MOD Single : A 84 HIS : no HE2:sc= -0.0399 K(o=-0.04,f=-0.63) USER MOD Single : A 86 THR OG1 : rot 180:sc= 0.889 USER MOD Single : A 91 THR OG1 : rot 81:sc= 1.21 USER MOD Single : A 93 HIS : no HD1:sc= -0.427 X(o=-0.43,f=-0.029) USER MOD Single : A 95 HIS : no HD1:sc= 0.532 K(o=0.53,f=-3!) USER MOD Single : A 96 THR OG1 : rot 180:sc= 0 USER MOD Single : A 99 THR OG1 : rot 180:sc= 0 USER MOD Single : A 100 GLN : amide:sc= -0.125 X(o=-0.13,f=-0.03) USER MOD Single : A 101 SER OG : rot 180:sc= 0 USER MOD Single : A 102 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.913 0.274 -12.652 1.00 4.47 N ATOM 2 CA GLY A 1 6.053 -1.149 -12.260 1.00 3.97 C ATOM 3 C GLY A 1 7.341 -1.746 -12.779 1.00 3.37 C ATOM 4 O GLY A 1 8.039 -1.122 -13.580 1.00 3.50 O ATOM 0 H1 GLY A 1 5.846 0.864 -11.798 1.00 4.47 H new ATOM 0 H2 GLY A 1 6.742 0.564 -13.209 1.00 4.47 H new ATOM 0 H3 GLY A 1 5.053 0.393 -13.224 1.00 4.47 H new ATOM 0 HA2 GLY A 1 6.025 -1.232 -11.174 1.00 3.97 H new ATOM 0 HA3 GLY A 1 5.207 -1.718 -12.645 1.00 3.97 H new ATOM 10 N ALA A 2 7.656 -2.954 -12.329 1.00 3.02 N ATOM 11 CA ALA A 2 8.900 -3.608 -12.702 1.00 2.58 C ATOM 12 C ALA A 2 8.817 -5.100 -12.426 1.00 2.13 C ATOM 13 O ALA A 2 7.806 -5.578 -11.908 1.00 2.41 O ATOM 14 CB ALA A 2 10.061 -2.999 -11.928 1.00 2.87 C ATOM 0 H ALA A 2 7.064 -3.501 -11.703 1.00 3.02 H new ATOM 0 HA ALA A 2 9.066 -3.459 -13.769 1.00 2.58 H new ATOM 0 HB1 ALA A 2 10.989 -3.495 -12.214 1.00 2.87 H new ATOM 0 HB2 ALA A 2 10.133 -1.936 -12.157 1.00 2.87 H new ATOM 0 HB3 ALA A 2 9.894 -3.130 -10.859 1.00 2.87 H new ATOM 20 N ALA A 3 9.867 -5.831 -12.784 1.00 1.91 N ATOM 21 CA ALA A 3 9.967 -7.242 -12.436 1.00 1.62 C ATOM 22 C ALA A 3 9.983 -7.388 -10.931 1.00 1.42 C ATOM 23 O ALA A 3 9.021 -7.842 -10.307 1.00 1.97 O ATOM 24 CB ALA A 3 11.242 -7.844 -13.003 1.00 1.64 C ATOM 0 H ALA A 3 10.660 -5.470 -13.314 1.00 1.91 H new ATOM 0 HA ALA A 3 9.109 -7.765 -12.857 1.00 1.62 H new ATOM 0 HB1 ALA A 3 11.298 -8.898 -12.732 1.00 1.64 H new ATOM 0 HB2 ALA A 3 11.238 -7.748 -14.089 1.00 1.64 H new ATOM 0 HB3 ALA A 3 12.105 -7.318 -12.595 1.00 1.64 H new ATOM 30 N SER A 4 11.102 -6.995 -10.365 1.00 0.96 N ATOM 31 CA SER A 4 11.281 -6.939 -8.942 1.00 0.76 C ATOM 32 C SER A 4 11.003 -5.525 -8.448 1.00 0.67 C ATOM 33 O SER A 4 11.913 -4.721 -8.287 1.00 0.72 O ATOM 34 CB SER A 4 12.706 -7.374 -8.630 1.00 0.82 C ATOM 35 OG SER A 4 13.581 -7.026 -9.691 1.00 1.73 O ATOM 0 H SER A 4 11.923 -6.702 -10.894 1.00 0.96 H new ATOM 0 HA SER A 4 10.586 -7.606 -8.431 1.00 0.76 H new ATOM 0 HB2 SER A 4 13.041 -6.902 -7.706 1.00 0.82 H new ATOM 0 HB3 SER A 4 12.735 -8.451 -8.467 1.00 0.82 H new ATOM 0 HG SER A 4 14.492 -7.312 -9.471 1.00 1.73 H new ATOM 41 N ALA A 5 9.740 -5.219 -8.216 1.00 0.62 N ATOM 42 CA ALA A 5 9.338 -3.862 -7.884 1.00 0.56 C ATOM 43 C ALA A 5 9.717 -3.483 -6.459 1.00 0.49 C ATOM 44 O ALA A 5 9.570 -2.334 -6.068 1.00 0.45 O ATOM 45 CB ALA A 5 7.849 -3.684 -8.103 1.00 0.59 C ATOM 0 H ALA A 5 8.973 -5.891 -8.251 1.00 0.62 H new ATOM 0 HA ALA A 5 9.879 -3.191 -8.551 1.00 0.56 H new ATOM 0 HB1 ALA A 5 7.564 -2.663 -7.850 1.00 0.59 H new ATOM 0 HB2 ALA A 5 7.609 -3.880 -9.148 1.00 0.59 H new ATOM 0 HB3 ALA A 5 7.302 -4.381 -7.469 1.00 0.59 H new ATOM 51 N ALA A 6 10.247 -4.425 -5.695 1.00 0.50 N ATOM 52 CA ALA A 6 10.683 -4.124 -4.337 1.00 0.46 C ATOM 53 C ALA A 6 12.036 -3.442 -4.370 1.00 0.48 C ATOM 54 O ALA A 6 12.465 -2.829 -3.394 1.00 0.56 O ATOM 55 CB ALA A 6 10.736 -5.385 -3.495 1.00 0.51 C ATOM 0 H ALA A 6 10.385 -5.393 -5.985 1.00 0.50 H new ATOM 0 HA ALA A 6 9.960 -3.449 -3.879 1.00 0.46 H new ATOM 0 HB1 ALA A 6 11.064 -5.135 -2.486 1.00 0.51 H new ATOM 0 HB2 ALA A 6 9.745 -5.836 -3.453 1.00 0.51 H new ATOM 0 HB3 ALA A 6 11.437 -6.091 -3.940 1.00 0.51 H new ATOM 61 N THR A 7 12.692 -3.526 -5.515 1.00 0.52 N ATOM 62 CA THR A 7 13.937 -2.824 -5.711 1.00 0.52 C ATOM 63 C THR A 7 13.691 -1.610 -6.601 1.00 0.50 C ATOM 64 O THR A 7 14.614 -0.874 -6.944 1.00 0.51 O ATOM 65 CB THR A 7 15.050 -3.730 -6.288 1.00 0.61 C ATOM 66 OG1 THR A 7 16.288 -3.014 -6.369 1.00 0.64 O ATOM 67 CG2 THR A 7 14.686 -4.272 -7.660 1.00 0.69 C ATOM 0 H THR A 7 12.380 -4.073 -6.317 1.00 0.52 H new ATOM 0 HA THR A 7 14.299 -2.496 -4.737 1.00 0.52 H new ATOM 0 HB THR A 7 15.160 -4.575 -5.608 1.00 0.61 H new ATOM 0 HG1 THR A 7 16.109 -2.072 -6.573 1.00 0.64 H new ATOM 0 HG21 THR A 7 15.495 -4.903 -8.028 1.00 0.69 H new ATOM 0 HG22 THR A 7 13.771 -4.860 -7.588 1.00 0.69 H new ATOM 0 HG23 THR A 7 14.531 -3.442 -8.349 1.00 0.69 H new ATOM 75 N ASP A 8 12.421 -1.394 -6.954 1.00 0.49 N ATOM 76 CA ASP A 8 12.005 -0.186 -7.651 1.00 0.48 C ATOM 77 C ASP A 8 11.315 0.719 -6.668 1.00 0.40 C ATOM 78 O ASP A 8 11.392 1.939 -6.746 1.00 0.40 O ATOM 79 CB ASP A 8 11.003 -0.488 -8.752 1.00 0.54 C ATOM 80 CG ASP A 8 11.514 -0.146 -10.140 1.00 0.64 C ATOM 81 OD1 ASP A 8 12.335 -0.908 -10.689 1.00 0.75 O ATOM 82 OD2 ASP A 8 11.092 0.897 -10.689 1.00 0.73 O ATOM 0 H ASP A 8 11.662 -2.049 -6.764 1.00 0.49 H new ATOM 0 HA ASP A 8 12.894 0.270 -8.086 1.00 0.48 H new ATOM 0 HB2 ASP A 8 10.745 -1.546 -8.718 1.00 0.54 H new ATOM 0 HB3 ASP A 8 10.086 0.070 -8.562 1.00 0.54 H new ATOM 87 N LEU A 9 10.616 0.095 -5.747 1.00 0.36 N ATOM 88 CA LEU A 9 9.913 0.813 -4.721 1.00 0.30 C ATOM 89 C LEU A 9 10.902 1.459 -3.793 1.00 0.28 C ATOM 90 O LEU A 9 10.894 2.668 -3.578 1.00 0.26 O ATOM 91 CB LEU A 9 9.058 -0.121 -3.902 1.00 0.29 C ATOM 92 CG LEU A 9 8.511 0.538 -2.648 1.00 0.25 C ATOM 93 CD1 LEU A 9 7.462 1.578 -3.010 1.00 0.24 C ATOM 94 CD2 LEU A 9 7.994 -0.510 -1.686 1.00 0.26 C ATOM 0 H LEU A 9 10.522 -0.919 -5.692 1.00 0.36 H new ATOM 0 HA LEU A 9 9.284 1.560 -5.205 1.00 0.30 H new ATOM 0 HB2 LEU A 9 8.228 -0.478 -4.512 1.00 0.29 H new ATOM 0 HB3 LEU A 9 9.646 -0.995 -3.622 1.00 0.29 H new ATOM 0 HG LEU A 9 9.314 1.068 -2.136 1.00 0.25 H new ATOM 0 HD11 LEU A 9 7.080 2.041 -2.100 1.00 0.24 H new ATOM 0 HD12 LEU A 9 7.911 2.342 -3.645 1.00 0.24 H new ATOM 0 HD13 LEU A 9 6.642 1.097 -3.544 1.00 0.24 H new ATOM 0 HD21 LEU A 9 7.605 -0.023 -0.792 1.00 0.26 H new ATOM 0 HD22 LEU A 9 7.198 -1.081 -2.164 1.00 0.26 H new ATOM 0 HD23 LEU A 9 8.806 -1.182 -1.409 1.00 0.26 H new ATOM 106 N ALA A 10 11.755 0.610 -3.249 1.00 0.31 N ATOM 107 CA ALA A 10 12.865 1.054 -2.418 1.00 0.32 C ATOM 108 C ALA A 10 13.766 2.004 -3.194 1.00 0.35 C ATOM 109 O ALA A 10 14.634 2.633 -2.622 1.00 0.39 O ATOM 110 CB ALA A 10 13.658 -0.139 -1.909 1.00 0.42 C ATOM 0 H ALA A 10 11.701 -0.402 -3.368 1.00 0.31 H new ATOM 0 HA ALA A 10 12.461 1.590 -1.559 1.00 0.32 H new ATOM 0 HB1 ALA A 10 14.484 0.211 -1.290 1.00 0.42 H new ATOM 0 HB2 ALA A 10 13.007 -0.782 -1.317 1.00 0.42 H new ATOM 0 HB3 ALA A 10 14.052 -0.702 -2.755 1.00 0.42 H new ATOM 116 N ALA A 11 13.515 2.140 -4.491 1.00 0.36 N ATOM 117 CA ALA A 11 14.258 3.063 -5.317 1.00 0.41 C ATOM 118 C ALA A 11 13.713 4.467 -5.125 1.00 0.39 C ATOM 119 O ALA A 11 14.471 5.434 -5.104 1.00 0.44 O ATOM 120 CB ALA A 11 14.179 2.653 -6.770 1.00 0.51 C ATOM 0 H ALA A 11 12.796 1.615 -4.989 1.00 0.36 H new ATOM 0 HA ALA A 11 15.306 3.047 -5.019 1.00 0.41 H new ATOM 0 HB1 ALA A 11 14.744 3.359 -7.379 1.00 0.51 H new ATOM 0 HB2 ALA A 11 14.598 1.654 -6.889 1.00 0.51 H new ATOM 0 HB3 ALA A 11 13.137 2.650 -7.091 1.00 0.51 H new ATOM 126 N ARG A 12 12.387 4.582 -4.981 1.00 0.36 N ATOM 127 CA ARG A 12 11.767 5.851 -4.624 1.00 0.41 C ATOM 128 C ARG A 12 12.180 6.250 -3.215 1.00 0.34 C ATOM 129 O ARG A 12 12.338 7.428 -2.899 1.00 0.38 O ATOM 130 CB ARG A 12 10.243 5.719 -4.651 1.00 0.54 C ATOM 131 CG ARG A 12 9.597 5.759 -6.015 1.00 0.68 C ATOM 132 CD ARG A 12 9.744 4.439 -6.727 1.00 0.64 C ATOM 133 NE ARG A 12 8.739 4.265 -7.781 1.00 1.29 N ATOM 134 CZ ARG A 12 8.900 3.478 -8.847 1.00 1.49 C ATOM 135 NH1 ARG A 12 10.028 2.800 -9.009 1.00 1.30 N ATOM 136 NH2 ARG A 12 7.932 3.372 -9.753 1.00 2.35 N ATOM 0 H ARG A 12 11.730 3.812 -5.107 1.00 0.36 H new ATOM 0 HA ARG A 12 12.091 6.604 -5.342 1.00 0.41 H new ATOM 0 HB2 ARG A 12 9.971 4.779 -4.170 1.00 0.54 H new ATOM 0 HB3 ARG A 12 9.818 6.521 -4.047 1.00 0.54 H new ATOM 0 HG2 ARG A 12 8.540 6.004 -5.912 1.00 0.68 H new ATOM 0 HG3 ARG A 12 10.051 6.550 -6.612 1.00 0.68 H new ATOM 0 HD2 ARG A 12 10.741 4.372 -7.163 1.00 0.64 H new ATOM 0 HD3 ARG A 12 9.656 3.627 -6.005 1.00 0.64 H new ATOM 0 HE ARG A 12 7.862 4.778 -7.694 1.00 1.29 H new ATOM 0 HH11 ARG A 12 10.774 2.879 -8.318 1.00 1.30 H new ATOM 0 HH12 ARG A 12 10.149 2.199 -9.824 1.00 1.30 H new ATOM 0 HH21 ARG A 12 7.063 3.893 -9.634 1.00 2.35 H new ATOM 0 HH22 ARG A 12 8.058 2.770 -10.566 1.00 2.35 H new ATOM 150 N LEU A 13 12.360 5.235 -2.385 1.00 0.29 N ATOM 151 CA LEU A 13 12.565 5.420 -0.957 1.00 0.28 C ATOM 152 C LEU A 13 14.008 5.737 -0.665 1.00 0.31 C ATOM 153 O LEU A 13 14.323 6.615 0.129 1.00 0.33 O ATOM 154 CB LEU A 13 12.153 4.157 -0.208 1.00 0.27 C ATOM 155 CG LEU A 13 10.657 4.033 0.115 1.00 0.27 C ATOM 156 CD1 LEU A 13 9.796 4.318 -1.091 1.00 0.74 C ATOM 157 CD2 LEU A 13 10.340 2.666 0.682 1.00 0.70 C ATOM 0 H LEU A 13 12.368 4.259 -2.682 1.00 0.29 H new ATOM 0 HA LEU A 13 11.951 6.256 -0.624 1.00 0.28 H new ATOM 0 HB2 LEU A 13 12.451 3.292 -0.800 1.00 0.27 H new ATOM 0 HB3 LEU A 13 12.713 4.112 0.726 1.00 0.27 H new ATOM 0 HG LEU A 13 10.426 4.785 0.869 1.00 0.27 H new ATOM 0 HD11 LEU A 13 8.745 4.219 -0.819 1.00 0.74 H new ATOM 0 HD12 LEU A 13 9.986 5.332 -1.442 1.00 0.74 H new ATOM 0 HD13 LEU A 13 10.034 3.609 -1.884 1.00 0.74 H new ATOM 0 HD21 LEU A 13 9.275 2.602 0.903 1.00 0.70 H new ATOM 0 HD22 LEU A 13 10.606 1.900 -0.046 1.00 0.70 H new ATOM 0 HD23 LEU A 13 10.910 2.511 1.598 1.00 0.70 H new ATOM 169 N ASN A 14 14.868 4.983 -1.296 1.00 0.35 N ATOM 170 CA ASN A 14 16.301 5.211 -1.241 1.00 0.41 C ATOM 171 C ASN A 14 16.630 6.643 -1.628 1.00 0.43 C ATOM 172 O ASN A 14 16.287 7.102 -2.720 1.00 0.84 O ATOM 173 CB ASN A 14 16.987 4.226 -2.175 1.00 0.52 C ATOM 174 CG ASN A 14 17.403 2.944 -1.477 1.00 0.81 C ATOM 175 OD1 ASN A 14 17.723 2.938 -0.285 1.00 1.39 O ATOM 176 ND2 ASN A 14 17.390 1.844 -2.214 1.00 0.65 N ATOM 0 H ASN A 14 14.599 4.184 -1.870 1.00 0.35 H new ATOM 0 HA ASN A 14 16.659 5.056 -0.223 1.00 0.41 H new ATOM 0 HB2 ASN A 14 16.314 3.984 -2.998 1.00 0.52 H new ATOM 0 HB3 ASN A 14 17.867 4.699 -2.611 1.00 0.52 H new ATOM 0 HD21 ASN A 14 17.651 0.949 -1.799 1.00 0.65 H new ATOM 0 HD22 ASN A 14 17.119 1.891 -3.196 1.00 0.65 H new ATOM 183 N GLY A 15 17.285 7.346 -0.722 1.00 0.48 N ATOM 184 CA GLY A 15 17.541 8.754 -0.914 1.00 0.49 C ATOM 185 C GLY A 15 16.663 9.601 -0.024 1.00 0.46 C ATOM 186 O GLY A 15 16.918 10.787 0.180 1.00 0.56 O ATOM 0 H GLY A 15 17.647 6.962 0.151 1.00 0.48 H new ATOM 0 HA2 GLY A 15 18.589 8.967 -0.702 1.00 0.49 H new ATOM 0 HA3 GLY A 15 17.366 9.018 -1.957 1.00 0.49 H new ATOM 190 N LEU A 16 15.625 8.981 0.510 1.00 0.38 N ATOM 191 CA LEU A 16 14.685 9.663 1.377 1.00 0.35 C ATOM 192 C LEU A 16 14.878 9.261 2.826 1.00 0.35 C ATOM 193 O LEU A 16 15.594 8.311 3.141 1.00 0.37 O ATOM 194 CB LEU A 16 13.248 9.347 0.959 1.00 0.32 C ATOM 195 CG LEU A 16 12.754 10.072 -0.280 1.00 0.35 C ATOM 196 CD1 LEU A 16 11.358 9.600 -0.661 1.00 0.94 C ATOM 197 CD2 LEU A 16 12.764 11.557 -0.015 1.00 0.82 C ATOM 0 H LEU A 16 15.412 7.996 0.355 1.00 0.38 H new ATOM 0 HA LEU A 16 14.871 10.733 1.281 1.00 0.35 H new ATOM 0 HB2 LEU A 16 13.165 8.274 0.788 1.00 0.32 H new ATOM 0 HB3 LEU A 16 12.585 9.589 1.789 1.00 0.32 H new ATOM 0 HG LEU A 16 13.415 9.850 -1.118 1.00 0.35 H new ATOM 0 HD11 LEU A 16 11.024 10.133 -1.551 1.00 0.94 H new ATOM 0 HD12 LEU A 16 11.379 8.530 -0.865 1.00 0.94 H new ATOM 0 HD13 LEU A 16 10.670 9.799 0.160 1.00 0.94 H new ATOM 0 HD21 LEU A 16 12.411 12.087 -0.900 1.00 0.82 H new ATOM 0 HD22 LEU A 16 12.110 11.781 0.828 1.00 0.82 H new ATOM 0 HD23 LEU A 16 13.779 11.878 0.219 1.00 0.82 H new ATOM 209 N SER A 17 14.249 10.021 3.698 1.00 0.35 N ATOM 210 CA SER A 17 14.144 9.680 5.098 1.00 0.37 C ATOM 211 C SER A 17 12.938 8.778 5.315 1.00 0.33 C ATOM 212 O SER A 17 11.960 8.878 4.582 1.00 0.31 O ATOM 213 CB SER A 17 14.004 10.958 5.913 1.00 0.39 C ATOM 214 OG SER A 17 15.159 11.773 5.783 1.00 1.08 O ATOM 0 H SER A 17 13.793 10.899 3.451 1.00 0.35 H new ATOM 0 HA SER A 17 15.039 9.148 5.419 1.00 0.37 H new ATOM 0 HB2 SER A 17 13.125 11.511 5.581 1.00 0.39 H new ATOM 0 HB3 SER A 17 13.846 10.709 6.962 1.00 0.39 H new ATOM 0 HG SER A 17 15.045 12.589 6.314 1.00 1.08 H new ATOM 220 N PRO A 18 13.032 7.863 6.291 1.00 0.36 N ATOM 221 CA PRO A 18 11.965 6.957 6.709 1.00 0.35 C ATOM 222 C PRO A 18 10.538 7.459 6.437 1.00 0.31 C ATOM 223 O PRO A 18 9.771 6.797 5.738 1.00 0.29 O ATOM 224 CB PRO A 18 12.227 6.860 8.204 1.00 0.39 C ATOM 225 CG PRO A 18 13.714 6.980 8.339 1.00 0.42 C ATOM 226 CD PRO A 18 14.243 7.598 7.071 1.00 0.45 C ATOM 0 HA PRO A 18 11.992 6.018 6.156 1.00 0.35 H new ATOM 0 HB2 PRO A 18 11.715 7.654 8.748 1.00 0.39 H new ATOM 0 HB3 PRO A 18 11.868 5.914 8.608 1.00 0.39 H new ATOM 0 HG2 PRO A 18 13.971 7.596 9.200 1.00 0.42 H new ATOM 0 HG3 PRO A 18 14.163 6.000 8.503 1.00 0.42 H new ATOM 0 HD2 PRO A 18 14.800 8.513 7.272 1.00 0.45 H new ATOM 0 HD3 PRO A 18 14.919 6.923 6.547 1.00 0.45 H new ATOM 234 N GLN A 19 10.194 8.625 6.974 1.00 0.32 N ATOM 235 CA GLN A 19 8.845 9.179 6.825 1.00 0.32 C ATOM 236 C GLN A 19 8.547 9.532 5.371 1.00 0.29 C ATOM 237 O GLN A 19 7.434 9.328 4.899 1.00 0.28 O ATOM 238 CB GLN A 19 8.683 10.417 7.700 1.00 0.36 C ATOM 239 CG GLN A 19 7.256 10.920 7.758 1.00 0.71 C ATOM 240 CD GLN A 19 6.349 10.055 8.615 1.00 1.28 C ATOM 241 OE1 GLN A 19 5.152 9.952 8.353 1.00 2.00 O ATOM 242 NE2 GLN A 19 6.902 9.432 9.646 1.00 2.04 N ATOM 0 H GLN A 19 10.829 9.209 7.518 1.00 0.32 H new ATOM 0 HA GLN A 19 8.135 8.416 7.143 1.00 0.32 H new ATOM 0 HB2 GLN A 19 9.023 10.188 8.710 1.00 0.36 H new ATOM 0 HB3 GLN A 19 9.327 11.210 7.320 1.00 0.36 H new ATOM 0 HG2 GLN A 19 7.252 11.937 8.149 1.00 0.71 H new ATOM 0 HG3 GLN A 19 6.853 10.966 6.746 1.00 0.71 H new ATOM 0 HE21 GLN A 19 7.899 9.541 9.833 1.00 2.04 H new ATOM 0 HE22 GLN A 19 6.331 8.844 10.253 1.00 2.04 H new ATOM 251 N GLN A 20 9.549 10.023 4.653 1.00 0.28 N ATOM 252 CA GLN A 20 9.378 10.364 3.243 1.00 0.27 C ATOM 253 C GLN A 20 9.224 9.097 2.431 1.00 0.24 C ATOM 254 O GLN A 20 8.418 9.017 1.502 1.00 0.23 O ATOM 255 CB GLN A 20 10.564 11.154 2.715 1.00 0.30 C ATOM 256 CG GLN A 20 10.584 12.587 3.200 1.00 0.37 C ATOM 257 CD GLN A 20 11.535 13.469 2.420 1.00 0.95 C ATOM 258 OE1 GLN A 20 11.159 14.065 1.412 1.00 1.78 O ATOM 259 NE2 GLN A 20 12.763 13.576 2.890 1.00 1.68 N ATOM 0 H GLN A 20 10.485 10.194 5.020 1.00 0.28 H new ATOM 0 HA GLN A 20 8.485 10.983 3.152 1.00 0.27 H new ATOM 0 HB2 GLN A 20 11.487 10.660 3.020 1.00 0.30 H new ATOM 0 HB3 GLN A 20 10.543 11.145 1.625 1.00 0.30 H new ATOM 0 HG2 GLN A 20 9.578 13.000 3.132 1.00 0.37 H new ATOM 0 HG3 GLN A 20 10.865 12.603 4.253 1.00 0.37 H new ATOM 0 HE21 GLN A 20 13.034 13.064 3.730 1.00 1.68 H new ATOM 0 HE22 GLN A 20 13.441 14.171 2.414 1.00 1.68 H new ATOM 268 N GLN A 21 10.020 8.110 2.802 1.00 0.24 N ATOM 269 CA GLN A 21 9.921 6.781 2.242 1.00 0.22 C ATOM 270 C GLN A 21 8.522 6.237 2.464 1.00 0.21 C ATOM 271 O GLN A 21 7.941 5.578 1.602 1.00 0.25 O ATOM 272 CB GLN A 21 10.945 5.871 2.918 1.00 0.25 C ATOM 273 CG GLN A 21 12.380 6.219 2.580 1.00 0.28 C ATOM 274 CD GLN A 21 13.381 5.314 3.272 1.00 0.35 C ATOM 275 OE1 GLN A 21 14.496 5.723 3.584 1.00 1.22 O ATOM 276 NE2 GLN A 21 12.995 4.070 3.509 1.00 1.06 N ATOM 0 H GLN A 21 10.754 8.212 3.503 1.00 0.24 H new ATOM 0 HA GLN A 21 10.122 6.819 1.171 1.00 0.22 H new ATOM 0 HB2 GLN A 21 10.811 5.926 3.998 1.00 0.25 H new ATOM 0 HB3 GLN A 21 10.751 4.839 2.625 1.00 0.25 H new ATOM 0 HG2 GLN A 21 12.521 6.152 1.501 1.00 0.28 H new ATOM 0 HG3 GLN A 21 12.575 7.253 2.863 1.00 0.28 H new ATOM 0 HE21 GLN A 21 12.061 3.765 3.236 1.00 1.06 H new ATOM 0 HE22 GLN A 21 13.632 3.417 3.965 1.00 1.06 H new ATOM 285 N GLN A 22 7.992 6.537 3.637 1.00 0.21 N ATOM 286 CA GLN A 22 6.654 6.134 4.001 1.00 0.21 C ATOM 287 C GLN A 22 5.639 6.856 3.132 1.00 0.18 C ATOM 288 O GLN A 22 4.710 6.244 2.641 1.00 0.17 O ATOM 289 CB GLN A 22 6.414 6.420 5.483 1.00 0.27 C ATOM 290 CG GLN A 22 5.522 5.412 6.151 1.00 0.46 C ATOM 291 CD GLN A 22 5.021 5.838 7.518 1.00 0.92 C ATOM 292 OE1 GLN A 22 4.793 5.001 8.394 1.00 1.56 O ATOM 293 NE2 GLN A 22 4.827 7.130 7.709 1.00 1.60 N ATOM 0 H GLN A 22 8.480 7.066 4.360 1.00 0.21 H new ATOM 0 HA GLN A 22 6.539 5.063 3.836 1.00 0.21 H new ATOM 0 HB2 GLN A 22 7.373 6.444 6.000 1.00 0.27 H new ATOM 0 HB3 GLN A 22 5.971 7.411 5.587 1.00 0.27 H new ATOM 0 HG2 GLN A 22 4.665 5.217 5.506 1.00 0.46 H new ATOM 0 HG3 GLN A 22 6.065 4.472 6.252 1.00 0.46 H new ATOM 0 HE21 GLN A 22 5.027 7.792 6.959 1.00 1.60 H new ATOM 0 HE22 GLN A 22 4.477 7.466 8.606 1.00 1.60 H new ATOM 302 N GLN A 23 5.859 8.151 2.919 1.00 0.19 N ATOM 303 CA GLN A 23 4.991 8.984 2.084 1.00 0.18 C ATOM 304 C GLN A 23 4.807 8.433 0.682 1.00 0.15 C ATOM 305 O GLN A 23 3.720 8.508 0.128 1.00 0.15 O ATOM 306 CB GLN A 23 5.573 10.365 1.975 1.00 0.20 C ATOM 307 CG GLN A 23 5.630 11.081 3.305 1.00 0.24 C ATOM 308 CD GLN A 23 6.410 12.377 3.250 1.00 0.30 C ATOM 309 OE1 GLN A 23 7.316 12.541 2.433 1.00 1.05 O ATOM 310 NE2 GLN A 23 6.079 13.301 4.133 1.00 1.24 N ATOM 0 H GLN A 23 6.648 8.657 3.322 1.00 0.19 H new ATOM 0 HA GLN A 23 4.015 8.999 2.568 1.00 0.18 H new ATOM 0 HB2 GLN A 23 6.578 10.299 1.559 1.00 0.20 H new ATOM 0 HB3 GLN A 23 4.977 10.952 1.276 1.00 0.20 H new ATOM 0 HG2 GLN A 23 4.615 11.289 3.642 1.00 0.24 H new ATOM 0 HG3 GLN A 23 6.083 10.423 4.046 1.00 0.24 H new ATOM 0 HE21 GLN A 23 5.322 13.127 4.794 1.00 1.24 H new ATOM 0 HE22 GLN A 23 6.580 14.189 4.154 1.00 1.24 H new ATOM 319 N THR A 24 5.878 7.920 0.100 1.00 0.15 N ATOM 320 CA THR A 24 5.810 7.322 -1.222 1.00 0.14 C ATOM 321 C THR A 24 4.792 6.188 -1.247 1.00 0.12 C ATOM 322 O THR A 24 3.969 6.104 -2.153 1.00 0.12 O ATOM 323 CB THR A 24 7.194 6.815 -1.635 1.00 0.16 C ATOM 324 OG1 THR A 24 8.019 7.919 -2.033 1.00 0.19 O ATOM 325 CG2 THR A 24 7.096 5.791 -2.759 1.00 0.17 C ATOM 0 H THR A 24 6.806 7.906 0.523 1.00 0.15 H new ATOM 0 HA THR A 24 5.487 8.080 -1.935 1.00 0.14 H new ATOM 0 HB THR A 24 7.647 6.321 -0.776 1.00 0.16 H new ATOM 0 HG1 THR A 24 8.904 7.589 -2.294 1.00 0.19 H new ATOM 0 HG21 THR A 24 8.096 5.451 -3.029 1.00 0.17 H new ATOM 0 HG22 THR A 24 6.501 4.941 -2.426 1.00 0.17 H new ATOM 0 HG23 THR A 24 6.621 6.248 -3.627 1.00 0.17 H new ATOM 333 N LEU A 25 4.812 5.354 -0.222 1.00 0.12 N ATOM 334 CA LEU A 25 3.816 4.301 -0.095 1.00 0.11 C ATOM 335 C LEU A 25 2.504 4.929 0.313 1.00 0.11 C ATOM 336 O LEU A 25 1.451 4.606 -0.202 1.00 0.10 O ATOM 337 CB LEU A 25 4.225 3.313 0.971 1.00 0.12 C ATOM 338 CG LEU A 25 5.527 2.575 0.732 1.00 0.14 C ATOM 339 CD1 LEU A 25 6.136 2.195 2.066 1.00 0.32 C ATOM 340 CD2 LEU A 25 5.277 1.344 -0.118 1.00 0.39 C ATOM 0 H LEU A 25 5.501 5.383 0.530 1.00 0.12 H new ATOM 0 HA LEU A 25 3.723 3.781 -1.048 1.00 0.11 H new ATOM 0 HB2 LEU A 25 4.301 3.844 1.920 1.00 0.12 H new ATOM 0 HB3 LEU A 25 3.429 2.577 1.080 1.00 0.12 H new ATOM 0 HG LEU A 25 6.224 3.220 0.197 1.00 0.14 H new ATOM 0 HD11 LEU A 25 7.073 1.664 1.900 1.00 0.32 H new ATOM 0 HD12 LEU A 25 6.328 3.096 2.648 1.00 0.32 H new ATOM 0 HD13 LEU A 25 5.446 1.551 2.611 1.00 0.32 H new ATOM 0 HD21 LEU A 25 6.218 0.820 -0.285 1.00 0.39 H new ATOM 0 HD22 LEU A 25 4.579 0.683 0.396 1.00 0.39 H new ATOM 0 HD23 LEU A 25 4.854 1.644 -1.077 1.00 0.39 H new ATOM 352 N ALA A 26 2.603 5.871 1.224 1.00 0.12 N ATOM 353 CA ALA A 26 1.459 6.600 1.746 1.00 0.13 C ATOM 354 C ALA A 26 0.829 7.496 0.679 1.00 0.13 C ATOM 355 O ALA A 26 -0.078 8.283 0.950 1.00 0.16 O ATOM 356 CB ALA A 26 1.917 7.408 2.952 1.00 0.16 C ATOM 0 H ALA A 26 3.492 6.160 1.632 1.00 0.12 H new ATOM 0 HA ALA A 26 0.685 5.895 2.049 1.00 0.13 H new ATOM 0 HB1 ALA A 26 1.072 7.964 3.360 1.00 0.16 H new ATOM 0 HB2 ALA A 26 2.310 6.734 3.713 1.00 0.16 H new ATOM 0 HB3 ALA A 26 2.697 8.106 2.648 1.00 0.16 H new ATOM 362 N THR A 27 1.327 7.345 -0.528 1.00 0.12 N ATOM 363 CA THR A 27 0.825 8.021 -1.691 1.00 0.12 C ATOM 364 C THR A 27 0.436 6.978 -2.728 1.00 0.11 C ATOM 365 O THR A 27 -0.659 6.996 -3.275 1.00 0.11 O ATOM 366 CB THR A 27 1.914 8.950 -2.262 1.00 0.15 C ATOM 367 OG1 THR A 27 2.021 10.135 -1.466 1.00 0.20 O ATOM 368 CG2 THR A 27 1.651 9.298 -3.714 1.00 0.15 C ATOM 0 H THR A 27 2.115 6.729 -0.727 1.00 0.12 H new ATOM 0 HA THR A 27 -0.045 8.623 -1.428 1.00 0.12 H new ATOM 0 HB THR A 27 2.863 8.415 -2.225 1.00 0.15 H new ATOM 0 HG1 THR A 27 2.608 9.963 -0.701 1.00 0.20 H new ATOM 0 HG21 THR A 27 2.441 9.954 -4.080 1.00 0.15 H new ATOM 0 HG22 THR A 27 1.633 8.385 -4.309 1.00 0.15 H new ATOM 0 HG23 THR A 27 0.690 9.805 -3.798 1.00 0.15 H new ATOM 376 N LEU A 28 1.352 6.051 -2.945 1.00 0.09 N ATOM 377 CA LEU A 28 1.195 4.975 -3.891 1.00 0.09 C ATOM 378 C LEU A 28 0.147 3.977 -3.448 1.00 0.08 C ATOM 379 O LEU A 28 -0.655 3.509 -4.239 1.00 0.08 O ATOM 380 CB LEU A 28 2.514 4.255 -4.045 1.00 0.10 C ATOM 381 CG LEU A 28 2.361 2.810 -4.469 1.00 0.11 C ATOM 382 CD1 LEU A 28 2.459 2.669 -5.975 1.00 0.42 C ATOM 383 CD2 LEU A 28 3.354 1.938 -3.731 1.00 0.49 C ATOM 0 H LEU A 28 2.245 6.030 -2.453 1.00 0.09 H new ATOM 0 HA LEU A 28 0.872 5.410 -4.837 1.00 0.09 H new ATOM 0 HB2 LEU A 28 3.123 4.780 -4.781 1.00 0.10 H new ATOM 0 HB3 LEU A 28 3.054 4.294 -3.099 1.00 0.10 H new ATOM 0 HG LEU A 28 1.364 2.464 -4.195 1.00 0.11 H new ATOM 0 HD11 LEU A 28 2.346 1.620 -6.250 1.00 0.42 H new ATOM 0 HD12 LEU A 28 1.671 3.256 -6.447 1.00 0.42 H new ATOM 0 HD13 LEU A 28 3.431 3.029 -6.312 1.00 0.42 H new ATOM 0 HD21 LEU A 28 3.232 0.902 -4.046 1.00 0.49 H new ATOM 0 HD22 LEU A 28 4.368 2.269 -3.957 1.00 0.49 H new ATOM 0 HD23 LEU A 28 3.178 2.014 -2.658 1.00 0.49 H new ATOM 395 N VAL A 29 0.190 3.635 -2.184 1.00 0.08 N ATOM 396 CA VAL A 29 -0.747 2.689 -1.612 1.00 0.09 C ATOM 397 C VAL A 29 -2.142 3.273 -1.657 1.00 0.08 C ATOM 398 O VAL A 29 -3.143 2.576 -1.844 1.00 0.09 O ATOM 399 CB VAL A 29 -0.368 2.348 -0.161 1.00 0.10 C ATOM 400 CG1 VAL A 29 -1.499 1.614 0.540 1.00 0.11 C ATOM 401 CG2 VAL A 29 0.905 1.522 -0.148 1.00 0.10 C ATOM 0 H VAL A 29 0.873 4.001 -1.521 1.00 0.08 H new ATOM 0 HA VAL A 29 -0.714 1.769 -2.196 1.00 0.09 H new ATOM 0 HB VAL A 29 -0.193 3.275 0.384 1.00 0.10 H new ATOM 0 HG11 VAL A 29 -1.204 1.385 1.564 1.00 0.11 H new ATOM 0 HG12 VAL A 29 -2.389 2.243 0.550 1.00 0.11 H new ATOM 0 HG13 VAL A 29 -1.716 0.687 0.009 1.00 0.11 H new ATOM 0 HG21 VAL A 29 1.172 1.281 0.881 1.00 0.10 H new ATOM 0 HG22 VAL A 29 0.746 0.600 -0.707 1.00 0.10 H new ATOM 0 HG23 VAL A 29 1.713 2.091 -0.609 1.00 0.10 H new ATOM 411 N ALA A 30 -2.188 4.572 -1.506 1.00 0.08 N ATOM 412 CA ALA A 30 -3.419 5.303 -1.620 1.00 0.08 C ATOM 413 C ALA A 30 -3.803 5.445 -3.071 1.00 0.09 C ATOM 414 O ALA A 30 -4.967 5.472 -3.411 1.00 0.10 O ATOM 415 CB ALA A 30 -3.261 6.653 -0.992 1.00 0.08 C ATOM 0 H ALA A 30 -1.373 5.150 -1.301 1.00 0.08 H new ATOM 0 HA ALA A 30 -4.209 4.759 -1.102 1.00 0.08 H new ATOM 0 HB1 ALA A 30 -4.196 7.207 -1.079 1.00 0.08 H new ATOM 0 HB2 ALA A 30 -3.005 6.537 0.061 1.00 0.08 H new ATOM 0 HB3 ALA A 30 -2.467 7.200 -1.500 1.00 0.08 H new ATOM 421 N ALA A 31 -2.795 5.549 -3.908 1.00 0.08 N ATOM 422 CA ALA A 31 -2.969 5.578 -5.345 1.00 0.09 C ATOM 423 C ALA A 31 -3.546 4.248 -5.794 1.00 0.09 C ATOM 424 O ALA A 31 -4.410 4.173 -6.668 1.00 0.11 O ATOM 425 CB ALA A 31 -1.623 5.849 -5.997 1.00 0.10 C ATOM 0 H ALA A 31 -1.822 5.616 -3.609 1.00 0.08 H new ATOM 0 HA ALA A 31 -3.658 6.369 -5.640 1.00 0.09 H new ATOM 0 HB1 ALA A 31 -1.742 5.873 -7.080 1.00 0.10 H new ATOM 0 HB2 ALA A 31 -1.239 6.809 -5.653 1.00 0.10 H new ATOM 0 HB3 ALA A 31 -0.922 5.059 -5.726 1.00 0.10 H new ATOM 431 N ALA A 32 -3.041 3.205 -5.168 1.00 0.09 N ATOM 432 CA ALA A 32 -3.566 1.863 -5.306 1.00 0.10 C ATOM 433 C ALA A 32 -5.038 1.810 -4.913 1.00 0.09 C ATOM 434 O ALA A 32 -5.865 1.273 -5.651 1.00 0.10 O ATOM 435 CB ALA A 32 -2.748 0.937 -4.432 1.00 0.12 C ATOM 0 H ALA A 32 -2.241 3.268 -4.539 1.00 0.09 H new ATOM 0 HA ALA A 32 -3.496 1.549 -6.348 1.00 0.10 H new ATOM 0 HB1 ALA A 32 -3.129 -0.080 -4.523 1.00 0.12 H new ATOM 0 HB2 ALA A 32 -1.706 0.964 -4.749 1.00 0.12 H new ATOM 0 HB3 ALA A 32 -2.819 1.260 -3.393 1.00 0.12 H new ATOM 441 N THR A 33 -5.374 2.380 -3.761 1.00 0.08 N ATOM 442 CA THR A 33 -6.758 2.383 -3.314 1.00 0.07 C ATOM 443 C THR A 33 -7.569 3.423 -4.095 1.00 0.08 C ATOM 444 O THR A 33 -8.794 3.369 -4.168 1.00 0.10 O ATOM 445 CB THR A 33 -6.853 2.668 -1.807 1.00 0.08 C ATOM 446 OG1 THR A 33 -5.875 1.893 -1.100 1.00 0.09 O ATOM 447 CG2 THR A 33 -8.242 2.333 -1.284 1.00 0.09 C ATOM 0 H THR A 33 -4.717 2.839 -3.130 1.00 0.08 H new ATOM 0 HA THR A 33 -7.172 1.393 -3.502 1.00 0.07 H new ATOM 0 HB THR A 33 -6.663 3.729 -1.645 1.00 0.08 H new ATOM 0 HG1 THR A 33 -4.980 2.244 -1.290 1.00 0.09 H new ATOM 0 HG21 THR A 33 -8.288 2.542 -0.215 1.00 0.09 H new ATOM 0 HG22 THR A 33 -8.983 2.940 -1.805 1.00 0.09 H new ATOM 0 HG23 THR A 33 -8.451 1.277 -1.457 1.00 0.09 H new ATOM 455 N ALA A 34 -6.877 4.370 -4.692 1.00 0.08 N ATOM 456 CA ALA A 34 -7.517 5.333 -5.557 1.00 0.09 C ATOM 457 C ALA A 34 -7.973 4.643 -6.831 1.00 0.11 C ATOM 458 O ALA A 34 -8.954 5.040 -7.455 1.00 0.20 O ATOM 459 CB ALA A 34 -6.576 6.490 -5.852 1.00 0.10 C ATOM 0 H ALA A 34 -5.869 4.492 -4.593 1.00 0.08 H new ATOM 0 HA ALA A 34 -8.393 5.747 -5.058 1.00 0.09 H new ATOM 0 HB1 ALA A 34 -7.074 7.207 -6.505 1.00 0.10 H new ATOM 0 HB2 ALA A 34 -6.299 6.981 -4.919 1.00 0.10 H new ATOM 0 HB3 ALA A 34 -5.679 6.113 -6.344 1.00 0.10 H new ATOM 465 N THR A 35 -7.267 3.585 -7.188 1.00 0.11 N ATOM 466 CA THR A 35 -7.633 2.759 -8.303 1.00 0.12 C ATOM 467 C THR A 35 -8.853 1.905 -7.958 1.00 0.11 C ATOM 468 O THR A 35 -9.848 1.912 -8.683 1.00 0.14 O ATOM 469 CB THR A 35 -6.449 1.853 -8.692 1.00 0.16 C ATOM 470 OG1 THR A 35 -5.628 2.493 -9.679 1.00 0.22 O ATOM 471 CG2 THR A 35 -6.939 0.511 -9.189 1.00 0.17 C ATOM 0 H THR A 35 -6.422 3.281 -6.705 1.00 0.11 H new ATOM 0 HA THR A 35 -7.886 3.401 -9.147 1.00 0.12 H new ATOM 0 HB THR A 35 -5.843 1.682 -7.802 1.00 0.16 H new ATOM 0 HG1 THR A 35 -4.880 1.905 -9.914 1.00 0.22 H new ATOM 0 HG21 THR A 35 -6.085 -0.111 -9.458 1.00 0.17 H new ATOM 0 HG22 THR A 35 -7.513 0.020 -8.404 1.00 0.17 H new ATOM 0 HG23 THR A 35 -7.572 0.656 -10.064 1.00 0.17 H new ATOM 479 N VAL A 36 -8.776 1.204 -6.826 1.00 0.10 N ATOM 480 CA VAL A 36 -9.798 0.234 -6.445 1.00 0.11 C ATOM 481 C VAL A 36 -11.186 0.861 -6.361 1.00 0.13 C ATOM 482 O VAL A 36 -12.190 0.200 -6.622 1.00 0.17 O ATOM 483 CB VAL A 36 -9.472 -0.451 -5.099 1.00 0.09 C ATOM 484 CG1 VAL A 36 -8.259 -1.345 -5.201 1.00 0.18 C ATOM 485 CG2 VAL A 36 -9.293 0.552 -3.998 1.00 0.16 C ATOM 0 H VAL A 36 -8.012 1.292 -6.156 1.00 0.10 H new ATOM 0 HA VAL A 36 -9.799 -0.517 -7.235 1.00 0.11 H new ATOM 0 HB VAL A 36 -10.329 -1.078 -4.852 1.00 0.09 H new ATOM 0 HG11 VAL A 36 -8.065 -1.807 -4.233 1.00 0.18 H new ATOM 0 HG12 VAL A 36 -8.441 -2.122 -5.944 1.00 0.18 H new ATOM 0 HG13 VAL A 36 -7.394 -0.752 -5.500 1.00 0.18 H new ATOM 0 HG21 VAL A 36 -9.065 0.033 -3.067 1.00 0.16 H new ATOM 0 HG22 VAL A 36 -8.473 1.225 -4.249 1.00 0.16 H new ATOM 0 HG23 VAL A 36 -10.211 1.128 -3.877 1.00 0.16 H new ATOM 495 N LEU A 37 -11.245 2.135 -6.010 1.00 0.12 N ATOM 496 CA LEU A 37 -12.525 2.804 -5.817 1.00 0.16 C ATOM 497 C LEU A 37 -12.910 3.669 -7.013 1.00 0.25 C ATOM 498 O LEU A 37 -13.960 4.310 -7.009 1.00 0.65 O ATOM 499 CB LEU A 37 -12.450 3.683 -4.580 1.00 0.15 C ATOM 500 CG LEU A 37 -11.744 3.050 -3.394 1.00 0.13 C ATOM 501 CD1 LEU A 37 -11.464 4.095 -2.341 1.00 0.18 C ATOM 502 CD2 LEU A 37 -12.568 1.910 -2.834 1.00 0.15 C ATOM 0 H LEU A 37 -10.428 2.725 -5.853 1.00 0.12 H new ATOM 0 HA LEU A 37 -13.285 2.031 -5.702 1.00 0.16 H new ATOM 0 HB2 LEU A 37 -11.937 4.609 -4.839 1.00 0.15 H new ATOM 0 HB3 LEU A 37 -13.463 3.953 -4.281 1.00 0.15 H new ATOM 0 HG LEU A 37 -10.791 2.638 -3.725 1.00 0.13 H new ATOM 0 HD11 LEU A 37 -10.958 3.632 -1.494 1.00 0.18 H new ATOM 0 HD12 LEU A 37 -10.829 4.874 -2.762 1.00 0.18 H new ATOM 0 HD13 LEU A 37 -12.403 4.534 -2.006 1.00 0.18 H new ATOM 0 HD21 LEU A 37 -12.047 1.468 -1.985 1.00 0.15 H new ATOM 0 HD22 LEU A 37 -13.538 2.287 -2.509 1.00 0.15 H new ATOM 0 HD23 LEU A 37 -12.713 1.153 -3.605 1.00 0.15 H new ATOM 514 N GLY A 38 -12.062 3.688 -8.033 1.00 0.43 N ATOM 515 CA GLY A 38 -12.299 4.549 -9.179 1.00 0.49 C ATOM 516 C GLY A 38 -12.196 6.025 -8.834 1.00 0.51 C ATOM 517 O GLY A 38 -12.990 6.836 -9.304 1.00 0.62 O ATOM 0 H GLY A 38 -11.214 3.124 -8.089 1.00 0.43 H new ATOM 0 HA2 GLY A 38 -11.578 4.312 -9.962 1.00 0.49 H new ATOM 0 HA3 GLY A 38 -13.290 4.343 -9.584 1.00 0.49 H new ATOM 521 N HIS A 39 -11.218 6.371 -8.007 1.00 0.57 N ATOM 522 CA HIS A 39 -11.011 7.758 -7.595 1.00 0.68 C ATOM 523 C HIS A 39 -9.814 8.367 -8.314 1.00 0.82 C ATOM 524 O HIS A 39 -9.815 9.551 -8.643 1.00 1.81 O ATOM 525 CB HIS A 39 -10.796 7.853 -6.077 1.00 0.65 C ATOM 526 CG HIS A 39 -12.061 7.787 -5.272 1.00 0.73 C ATOM 527 ND1 HIS A 39 -12.301 8.593 -4.179 1.00 1.09 N ATOM 528 CD2 HIS A 39 -13.152 6.994 -5.393 1.00 0.67 C ATOM 529 CE1 HIS A 39 -13.481 8.297 -3.667 1.00 1.15 C ATOM 530 NE2 HIS A 39 -14.018 7.331 -4.385 1.00 0.88 N ATOM 0 H HIS A 39 -10.553 5.710 -7.606 1.00 0.57 H new ATOM 0 HA HIS A 39 -11.908 8.316 -7.863 1.00 0.68 H new ATOM 0 HB2 HIS A 39 -10.136 7.044 -5.763 1.00 0.65 H new ATOM 0 HB3 HIS A 39 -10.283 8.788 -5.852 1.00 0.65 H new ATOM 0 HD2 HIS A 39 -13.311 6.236 -6.145 1.00 0.67 H new ATOM 0 HE1 HIS A 39 -13.931 8.767 -2.805 1.00 1.15 H new ATOM 0 HE2 HIS A 39 -14.929 6.904 -4.218 1.00 0.88 H new ATOM 539 N HIS A 40 -8.792 7.536 -8.536 1.00 0.53 N ATOM 540 CA HIS A 40 -7.535 7.938 -9.186 1.00 0.48 C ATOM 541 C HIS A 40 -6.693 8.855 -8.288 1.00 0.45 C ATOM 542 O HIS A 40 -5.466 8.788 -8.309 1.00 0.59 O ATOM 543 CB HIS A 40 -7.790 8.598 -10.551 1.00 0.58 C ATOM 544 CG HIS A 40 -6.534 8.908 -11.320 1.00 0.73 C ATOM 545 ND1 HIS A 40 -6.398 10.017 -12.124 1.00 1.35 N ATOM 546 CD2 HIS A 40 -5.356 8.242 -11.407 1.00 0.62 C ATOM 547 CE1 HIS A 40 -5.196 10.021 -12.669 1.00 1.46 C ATOM 548 NE2 HIS A 40 -4.542 8.955 -12.250 1.00 0.94 N ATOM 0 H HIS A 40 -8.811 6.552 -8.267 1.00 0.53 H new ATOM 0 HA HIS A 40 -6.963 7.025 -9.354 1.00 0.48 H new ATOM 0 HB2 HIS A 40 -8.419 7.940 -11.151 1.00 0.58 H new ATOM 0 HB3 HIS A 40 -8.349 9.521 -10.399 1.00 0.58 H new ATOM 0 HD2 HIS A 40 -5.105 7.319 -10.905 1.00 0.62 H new ATOM 0 HE1 HIS A 40 -4.812 10.771 -13.345 1.00 1.46 H new ATOM 0 HE2 HIS A 40 -3.589 8.703 -12.510 1.00 0.94 H new ATOM 557 N THR A 41 -7.347 9.690 -7.497 1.00 0.46 N ATOM 558 CA THR A 41 -6.653 10.605 -6.607 1.00 0.55 C ATOM 559 C THR A 41 -6.285 9.958 -5.278 1.00 0.37 C ATOM 560 O THR A 41 -7.156 9.516 -4.529 1.00 0.45 O ATOM 561 CB THR A 41 -7.507 11.831 -6.299 1.00 0.92 C ATOM 562 OG1 THR A 41 -8.880 11.452 -6.141 1.00 1.97 O ATOM 563 CG2 THR A 41 -7.385 12.880 -7.378 1.00 0.56 C ATOM 0 H THR A 41 -8.364 9.753 -7.454 1.00 0.46 H new ATOM 0 HA THR A 41 -5.743 10.892 -7.135 1.00 0.55 H new ATOM 0 HB THR A 41 -7.140 12.262 -5.368 1.00 0.92 H new ATOM 0 HG1 THR A 41 -9.418 12.247 -5.942 1.00 1.97 H new ATOM 0 HG21 THR A 41 -8.007 13.738 -7.123 1.00 0.56 H new ATOM 0 HG22 THR A 41 -6.346 13.198 -7.461 1.00 0.56 H new ATOM 0 HG23 THR A 41 -7.714 12.463 -8.330 1.00 0.56 H new ATOM 571 N PRO A 42 -4.989 9.922 -4.954 1.00 0.24 N ATOM 572 CA PRO A 42 -4.510 9.478 -3.652 1.00 0.27 C ATOM 573 C PRO A 42 -4.738 10.567 -2.613 1.00 0.40 C ATOM 574 O PRO A 42 -4.647 10.336 -1.411 1.00 0.50 O ATOM 575 CB PRO A 42 -3.009 9.235 -3.865 1.00 0.31 C ATOM 576 CG PRO A 42 -2.774 9.424 -5.330 1.00 0.29 C ATOM 577 CD PRO A 42 -3.885 10.304 -5.824 1.00 0.27 C ATOM 0 HA PRO A 42 -5.025 8.588 -3.291 1.00 0.27 H new ATOM 0 HB2 PRO A 42 -2.412 9.934 -3.279 1.00 0.31 H new ATOM 0 HB3 PRO A 42 -2.726 8.231 -3.549 1.00 0.31 H new ATOM 0 HG2 PRO A 42 -1.803 9.884 -5.512 1.00 0.29 H new ATOM 0 HG3 PRO A 42 -2.775 8.467 -5.851 1.00 0.29 H new ATOM 0 HD2 PRO A 42 -3.639 11.362 -5.730 1.00 0.27 H new ATOM 0 HD3 PRO A 42 -4.112 10.122 -6.874 1.00 0.27 H new ATOM 585 N GLU A 43 -5.034 11.765 -3.110 1.00 0.43 N ATOM 586 CA GLU A 43 -5.375 12.898 -2.266 1.00 0.55 C ATOM 587 C GLU A 43 -6.755 12.697 -1.663 1.00 0.52 C ATOM 588 O GLU A 43 -7.029 13.101 -0.536 1.00 0.61 O ATOM 589 CB GLU A 43 -5.353 14.180 -3.083 1.00 0.68 C ATOM 590 CG GLU A 43 -4.012 14.440 -3.714 1.00 0.69 C ATOM 591 CD GLU A 43 -4.013 15.647 -4.625 1.00 1.18 C ATOM 592 OE1 GLU A 43 -3.482 16.700 -4.220 1.00 1.38 O ATOM 593 OE2 GLU A 43 -4.553 15.553 -5.748 1.00 1.82 O ATOM 0 H GLU A 43 -5.043 11.974 -4.108 1.00 0.43 H new ATOM 0 HA GLU A 43 -4.641 12.974 -1.463 1.00 0.55 H new ATOM 0 HB2 GLU A 43 -6.113 14.123 -3.863 1.00 0.68 H new ATOM 0 HB3 GLU A 43 -5.618 15.020 -2.441 1.00 0.68 H new ATOM 0 HG2 GLU A 43 -3.269 14.584 -2.930 1.00 0.69 H new ATOM 0 HG3 GLU A 43 -3.708 13.562 -4.284 1.00 0.69 H new ATOM 600 N SER A 44 -7.622 12.066 -2.439 1.00 0.44 N ATOM 601 CA SER A 44 -8.969 11.759 -2.000 1.00 0.43 C ATOM 602 C SER A 44 -8.968 10.495 -1.138 1.00 0.35 C ATOM 603 O SER A 44 -9.898 10.241 -0.370 1.00 0.49 O ATOM 604 CB SER A 44 -9.884 11.621 -3.222 1.00 0.50 C ATOM 605 OG SER A 44 -11.000 10.784 -2.966 1.00 0.97 O ATOM 0 H SER A 44 -7.410 11.754 -3.387 1.00 0.44 H new ATOM 0 HA SER A 44 -9.353 12.571 -1.382 1.00 0.43 H new ATOM 0 HB2 SER A 44 -10.234 12.608 -3.524 1.00 0.50 H new ATOM 0 HB3 SER A 44 -9.313 11.216 -4.057 1.00 0.50 H new ATOM 0 HG SER A 44 -11.096 10.135 -3.694 1.00 0.97 H new ATOM 611 N ILE A 45 -7.904 9.716 -1.262 1.00 0.19 N ATOM 612 CA ILE A 45 -7.725 8.519 -0.454 1.00 0.13 C ATOM 613 C ILE A 45 -7.047 8.873 0.862 1.00 0.13 C ATOM 614 O ILE A 45 -5.819 8.893 0.951 1.00 0.19 O ATOM 615 CB ILE A 45 -6.864 7.478 -1.189 1.00 0.11 C ATOM 616 CG1 ILE A 45 -7.457 7.173 -2.561 1.00 0.12 C ATOM 617 CG2 ILE A 45 -6.722 6.195 -0.373 1.00 0.10 C ATOM 618 CD1 ILE A 45 -8.869 6.638 -2.529 1.00 0.11 C ATOM 0 H ILE A 45 -7.145 9.894 -1.920 1.00 0.19 H new ATOM 0 HA ILE A 45 -8.712 8.096 -0.265 1.00 0.13 H new ATOM 0 HB ILE A 45 -5.868 7.901 -1.320 1.00 0.11 H new ATOM 0 HG12 ILE A 45 -7.441 8.083 -3.160 1.00 0.12 H new ATOM 0 HG13 ILE A 45 -6.819 6.448 -3.065 1.00 0.12 H new ATOM 0 HG21 ILE A 45 -6.108 5.481 -0.922 1.00 0.10 H new ATOM 0 HG22 ILE A 45 -6.249 6.422 0.582 1.00 0.10 H new ATOM 0 HG23 ILE A 45 -7.708 5.765 -0.197 1.00 0.10 H new ATOM 0 HD11 ILE A 45 -9.210 6.449 -3.547 1.00 0.11 H new ATOM 0 HD12 ILE A 45 -8.893 5.708 -1.960 1.00 0.11 H new ATOM 0 HD13 ILE A 45 -9.525 7.369 -2.057 1.00 0.11 H new ATOM 630 N SER A 46 -7.838 9.180 1.875 1.00 0.11 N ATOM 631 CA SER A 46 -7.283 9.494 3.176 1.00 0.12 C ATOM 632 C SER A 46 -6.685 8.235 3.796 1.00 0.11 C ATOM 633 O SER A 46 -7.212 7.137 3.616 1.00 0.12 O ATOM 634 CB SER A 46 -8.352 10.081 4.084 1.00 0.16 C ATOM 635 OG SER A 46 -9.128 11.049 3.396 1.00 1.18 O ATOM 0 H SER A 46 -8.856 9.218 1.822 1.00 0.11 H new ATOM 0 HA SER A 46 -6.496 10.238 3.056 1.00 0.12 H new ATOM 0 HB2 SER A 46 -9.000 9.285 4.451 1.00 0.16 H new ATOM 0 HB3 SER A 46 -7.883 10.538 4.955 1.00 0.16 H new ATOM 0 HG SER A 46 -9.810 11.411 4.000 1.00 1.18 H new ATOM 641 N PRO A 47 -5.605 8.385 4.571 1.00 0.12 N ATOM 642 CA PRO A 47 -4.815 7.272 5.065 1.00 0.12 C ATOM 643 C PRO A 47 -5.322 6.795 6.397 1.00 0.10 C ATOM 644 O PRO A 47 -4.875 5.783 6.927 1.00 0.11 O ATOM 645 CB PRO A 47 -3.443 7.913 5.219 1.00 0.15 C ATOM 646 CG PRO A 47 -3.741 9.306 5.662 1.00 0.17 C ATOM 647 CD PRO A 47 -5.106 9.658 5.110 1.00 0.16 C ATOM 0 HA PRO A 47 -4.835 6.397 4.415 1.00 0.12 H new ATOM 0 HB2 PRO A 47 -2.835 7.383 5.952 1.00 0.15 H new ATOM 0 HB3 PRO A 47 -2.890 7.903 4.280 1.00 0.15 H new ATOM 0 HG2 PRO A 47 -3.734 9.375 6.750 1.00 0.17 H new ATOM 0 HG3 PRO A 47 -2.985 9.999 5.294 1.00 0.17 H new ATOM 0 HD2 PRO A 47 -5.763 10.048 5.887 1.00 0.16 H new ATOM 0 HD3 PRO A 47 -5.039 10.422 4.335 1.00 0.16 H new ATOM 655 N ALA A 48 -6.277 7.531 6.915 1.00 0.12 N ATOM 656 CA ALA A 48 -6.752 7.316 8.249 1.00 0.13 C ATOM 657 C ALA A 48 -8.257 7.092 8.260 1.00 0.13 C ATOM 658 O ALA A 48 -8.876 6.931 9.313 1.00 0.17 O ATOM 659 CB ALA A 48 -6.337 8.497 9.094 1.00 0.18 C ATOM 0 H ALA A 48 -6.741 8.292 6.420 1.00 0.12 H new ATOM 0 HA ALA A 48 -6.311 6.412 8.669 1.00 0.13 H new ATOM 0 HB1 ALA A 48 -6.689 8.355 10.116 1.00 0.18 H new ATOM 0 HB2 ALA A 48 -5.250 8.581 9.093 1.00 0.18 H new ATOM 0 HB3 ALA A 48 -6.772 9.408 8.684 1.00 0.18 H new ATOM 665 N THR A 49 -8.833 7.074 7.065 1.00 0.12 N ATOM 666 CA THR A 49 -10.241 6.800 6.880 1.00 0.12 C ATOM 667 C THR A 49 -10.549 5.332 7.148 1.00 0.10 C ATOM 668 O THR A 49 -11.514 5.018 7.837 1.00 0.10 O ATOM 669 CB THR A 49 -10.650 7.145 5.441 1.00 0.14 C ATOM 670 OG1 THR A 49 -10.720 8.564 5.274 1.00 0.20 O ATOM 671 CG2 THR A 49 -11.967 6.502 5.081 1.00 0.13 C ATOM 0 H THR A 49 -8.329 7.251 6.196 1.00 0.12 H new ATOM 0 HA THR A 49 -10.803 7.412 7.585 1.00 0.12 H new ATOM 0 HB THR A 49 -9.891 6.750 4.766 1.00 0.14 H new ATOM 0 HG1 THR A 49 -11.131 8.772 4.409 1.00 0.20 H new ATOM 0 HG21 THR A 49 -12.232 6.764 4.056 1.00 0.13 H new ATOM 0 HG22 THR A 49 -11.879 5.419 5.168 1.00 0.13 H new ATOM 0 HG23 THR A 49 -12.743 6.858 5.758 1.00 0.13 H new ATOM 679 N ALA A 50 -9.674 4.481 6.595 1.00 0.09 N ATOM 680 CA ALA A 50 -9.749 3.012 6.637 1.00 0.08 C ATOM 681 C ALA A 50 -10.257 2.477 5.325 1.00 0.08 C ATOM 682 O ALA A 50 -11.167 3.029 4.726 1.00 0.09 O ATOM 683 CB ALA A 50 -10.582 2.465 7.785 1.00 0.09 C ATOM 0 H ALA A 50 -8.857 4.812 6.082 1.00 0.09 H new ATOM 0 HA ALA A 50 -8.730 2.667 6.814 1.00 0.08 H new ATOM 0 HB1 ALA A 50 -10.587 1.376 7.744 1.00 0.09 H new ATOM 0 HB2 ALA A 50 -10.154 2.791 8.733 1.00 0.09 H new ATOM 0 HB3 ALA A 50 -11.604 2.836 7.702 1.00 0.09 H new ATOM 689 N PHE A 51 -9.622 1.409 4.885 1.00 0.08 N ATOM 690 CA PHE A 51 -9.988 0.718 3.661 1.00 0.09 C ATOM 691 C PHE A 51 -11.450 0.345 3.660 1.00 0.10 C ATOM 692 O PHE A 51 -12.153 0.552 2.672 1.00 0.10 O ATOM 693 CB PHE A 51 -9.138 -0.527 3.516 1.00 0.11 C ATOM 694 CG PHE A 51 -7.719 -0.206 3.214 1.00 0.11 C ATOM 695 CD1 PHE A 51 -7.400 0.657 2.195 1.00 0.11 C ATOM 696 CD2 PHE A 51 -6.707 -0.781 3.952 1.00 0.12 C ATOM 697 CE1 PHE A 51 -6.091 0.953 1.912 1.00 0.12 C ATOM 698 CE2 PHE A 51 -5.390 -0.495 3.678 1.00 0.13 C ATOM 699 CZ PHE A 51 -5.087 0.405 2.651 1.00 0.13 C ATOM 0 H PHE A 51 -8.829 0.991 5.371 1.00 0.08 H new ATOM 0 HA PHE A 51 -9.812 1.388 2.819 1.00 0.09 H new ATOM 0 HB2 PHE A 51 -9.189 -1.109 4.436 1.00 0.11 H new ATOM 0 HB3 PHE A 51 -9.545 -1.152 2.721 1.00 0.11 H new ATOM 0 HD1 PHE A 51 -8.188 1.108 1.610 1.00 0.11 H new ATOM 0 HD2 PHE A 51 -6.951 -1.463 4.753 1.00 0.12 H new ATOM 0 HE1 PHE A 51 -5.855 1.624 1.099 1.00 0.12 H new ATOM 0 HE2 PHE A 51 -4.600 -0.960 4.249 1.00 0.13 H new ATOM 0 HZ PHE A 51 -4.059 0.665 2.445 1.00 0.13 H new ATOM 709 N LYS A 52 -11.898 -0.209 4.773 1.00 0.11 N ATOM 710 CA LYS A 52 -13.297 -0.519 4.966 1.00 0.13 C ATOM 711 C LYS A 52 -14.153 0.694 4.664 1.00 0.12 C ATOM 712 O LYS A 52 -15.143 0.621 3.936 1.00 0.15 O ATOM 713 CB LYS A 52 -13.526 -0.930 6.414 1.00 0.17 C ATOM 714 CG LYS A 52 -12.765 -2.181 6.805 1.00 0.53 C ATOM 715 CD LYS A 52 -13.091 -2.638 8.215 1.00 0.64 C ATOM 716 CE LYS A 52 -12.682 -1.613 9.253 1.00 0.59 C ATOM 717 NZ LYS A 52 -12.859 -2.122 10.639 1.00 1.22 N ATOM 0 H LYS A 52 -11.302 -0.454 5.564 1.00 0.11 H new ATOM 0 HA LYS A 52 -13.572 -1.331 4.292 1.00 0.13 H new ATOM 0 HB2 LYS A 52 -13.228 -0.111 7.069 1.00 0.17 H new ATOM 0 HB3 LYS A 52 -14.591 -1.095 6.574 1.00 0.17 H new ATOM 0 HG2 LYS A 52 -13.000 -2.981 6.103 1.00 0.53 H new ATOM 0 HG3 LYS A 52 -11.694 -1.992 6.725 1.00 0.53 H new ATOM 0 HD2 LYS A 52 -14.161 -2.829 8.296 1.00 0.64 H new ATOM 0 HD3 LYS A 52 -12.583 -3.581 8.417 1.00 0.64 H new ATOM 0 HE2 LYS A 52 -11.639 -1.337 9.099 1.00 0.59 H new ATOM 0 HE3 LYS A 52 -13.274 -0.707 9.121 1.00 0.59 H new ATOM 0 HZ1 LYS A 52 -12.568 -1.390 11.318 1.00 1.22 H new ATOM 0 HZ2 LYS A 52 -13.859 -2.361 10.796 1.00 1.22 H new ATOM 0 HZ3 LYS A 52 -12.274 -2.971 10.774 1.00 1.22 H new ATOM 731 N ASP A 53 -13.718 1.820 5.207 1.00 0.11 N ATOM 732 CA ASP A 53 -14.460 3.062 5.115 1.00 0.11 C ATOM 733 C ASP A 53 -14.205 3.750 3.776 1.00 0.10 C ATOM 734 O ASP A 53 -14.801 4.780 3.460 1.00 0.18 O ATOM 735 CB ASP A 53 -14.073 3.995 6.268 1.00 0.12 C ATOM 736 CG ASP A 53 -14.569 3.496 7.611 1.00 0.58 C ATOM 737 OD1 ASP A 53 -13.780 2.857 8.342 1.00 1.14 O ATOM 738 OD2 ASP A 53 -15.748 3.736 7.950 1.00 0.67 O ATOM 0 H ASP A 53 -12.841 1.896 5.723 1.00 0.11 H new ATOM 0 HA ASP A 53 -15.523 2.831 5.185 1.00 0.11 H new ATOM 0 HB2 ASP A 53 -12.988 4.097 6.300 1.00 0.12 H new ATOM 0 HB3 ASP A 53 -14.481 4.988 6.080 1.00 0.12 H new ATOM 743 N LEU A 54 -13.307 3.170 2.998 1.00 0.08 N ATOM 744 CA LEU A 54 -12.934 3.706 1.699 1.00 0.08 C ATOM 745 C LEU A 54 -13.745 3.060 0.593 1.00 0.08 C ATOM 746 O LEU A 54 -14.025 3.681 -0.430 1.00 0.10 O ATOM 747 CB LEU A 54 -11.441 3.475 1.455 1.00 0.08 C ATOM 748 CG LEU A 54 -10.519 4.523 2.072 1.00 0.09 C ATOM 749 CD1 LEU A 54 -9.093 4.018 2.120 1.00 0.10 C ATOM 750 CD2 LEU A 54 -10.592 5.810 1.283 1.00 0.12 C ATOM 0 H LEU A 54 -12.815 2.313 3.249 1.00 0.08 H new ATOM 0 HA LEU A 54 -13.142 4.776 1.694 1.00 0.08 H new ATOM 0 HB2 LEU A 54 -11.170 2.496 1.851 1.00 0.08 H new ATOM 0 HB3 LEU A 54 -11.264 3.444 0.380 1.00 0.08 H new ATOM 0 HG LEU A 54 -10.850 4.716 3.093 1.00 0.09 H new ATOM 0 HD11 LEU A 54 -8.452 4.780 2.563 1.00 0.10 H new ATOM 0 HD12 LEU A 54 -9.048 3.111 2.723 1.00 0.10 H new ATOM 0 HD13 LEU A 54 -8.750 3.799 1.109 1.00 0.10 H new ATOM 0 HD21 LEU A 54 -9.930 6.550 1.732 1.00 0.12 H new ATOM 0 HD22 LEU A 54 -10.283 5.624 0.254 1.00 0.12 H new ATOM 0 HD23 LEU A 54 -11.615 6.185 1.292 1.00 0.12 H new ATOM 762 N GLY A 55 -14.141 1.819 0.810 1.00 0.09 N ATOM 763 CA GLY A 55 -14.850 1.089 -0.215 1.00 0.10 C ATOM 764 C GLY A 55 -14.204 -0.242 -0.495 1.00 0.10 C ATOM 765 O GLY A 55 -14.625 -0.972 -1.394 1.00 0.15 O ATOM 0 H GLY A 55 -13.985 1.304 1.676 1.00 0.09 H new ATOM 0 HA2 GLY A 55 -15.883 0.934 0.096 1.00 0.10 H new ATOM 0 HA3 GLY A 55 -14.878 1.680 -1.130 1.00 0.10 H new ATOM 769 N ILE A 56 -13.159 -0.544 0.260 1.00 0.09 N ATOM 770 CA ILE A 56 -12.512 -1.837 0.183 1.00 0.09 C ATOM 771 C ILE A 56 -13.480 -2.923 0.640 1.00 0.14 C ATOM 772 O ILE A 56 -13.988 -2.880 1.762 1.00 0.32 O ATOM 773 CB ILE A 56 -11.221 -1.877 1.034 1.00 0.10 C ATOM 774 CG1 ILE A 56 -10.099 -1.047 0.418 1.00 0.11 C ATOM 775 CG2 ILE A 56 -10.763 -3.289 1.255 1.00 0.15 C ATOM 776 CD1 ILE A 56 -10.130 -0.963 -1.088 1.00 0.10 C ATOM 0 H ILE A 56 -12.742 0.096 0.936 1.00 0.09 H new ATOM 0 HA ILE A 56 -12.228 -2.015 -0.854 1.00 0.09 H new ATOM 0 HB ILE A 56 -11.467 -1.433 1.999 1.00 0.10 H new ATOM 0 HG12 ILE A 56 -10.147 -0.037 0.826 1.00 0.11 H new ATOM 0 HG13 ILE A 56 -9.142 -1.470 0.725 1.00 0.11 H new ATOM 0 HG21 ILE A 56 -9.854 -3.287 1.856 1.00 0.15 H new ATOM 0 HG22 ILE A 56 -11.541 -3.847 1.776 1.00 0.15 H new ATOM 0 HG23 ILE A 56 -10.561 -3.761 0.293 1.00 0.15 H new ATOM 0 HD11 ILE A 56 -9.296 -0.354 -1.436 1.00 0.10 H new ATOM 0 HD12 ILE A 56 -10.048 -1.965 -1.510 1.00 0.10 H new ATOM 0 HD13 ILE A 56 -11.068 -0.510 -1.408 1.00 0.10 H new ATOM 788 N ASP A 57 -13.740 -3.882 -0.238 1.00 0.19 N ATOM 789 CA ASP A 57 -14.698 -4.944 0.047 1.00 0.28 C ATOM 790 C ASP A 57 -14.251 -6.264 -0.564 1.00 0.28 C ATOM 791 O ASP A 57 -14.798 -6.704 -1.575 1.00 0.67 O ATOM 792 CB ASP A 57 -16.098 -4.578 -0.464 1.00 0.52 C ATOM 793 CG ASP A 57 -16.942 -3.879 0.583 1.00 1.48 C ATOM 794 OD1 ASP A 57 -17.216 -2.668 0.437 1.00 2.34 O ATOM 795 OD2 ASP A 57 -17.347 -4.546 1.563 1.00 1.95 O ATOM 0 H ASP A 57 -13.300 -3.947 -1.156 1.00 0.19 H new ATOM 0 HA ASP A 57 -14.743 -5.060 1.130 1.00 0.28 H new ATOM 0 HB2 ASP A 57 -16.004 -3.933 -1.338 1.00 0.52 H new ATOM 0 HB3 ASP A 57 -16.609 -5.484 -0.790 1.00 0.52 H new ATOM 800 N SER A 58 -13.249 -6.882 0.063 1.00 0.23 N ATOM 801 CA SER A 58 -12.706 -8.178 -0.364 1.00 0.26 C ATOM 802 C SER A 58 -12.008 -8.095 -1.726 1.00 0.19 C ATOM 803 O SER A 58 -10.783 -8.174 -1.811 1.00 0.17 O ATOM 804 CB SER A 58 -13.800 -9.238 -0.400 1.00 0.36 C ATOM 805 OG SER A 58 -14.535 -9.257 0.813 1.00 1.25 O ATOM 0 H SER A 58 -12.787 -6.497 0.887 1.00 0.23 H new ATOM 0 HA SER A 58 -11.956 -8.464 0.373 1.00 0.26 H new ATOM 0 HB2 SER A 58 -14.474 -9.041 -1.234 1.00 0.36 H new ATOM 0 HB3 SER A 58 -13.355 -10.218 -0.574 1.00 0.36 H new ATOM 0 HG SER A 58 -15.232 -9.945 0.763 1.00 1.25 H new ATOM 811 N LEU A 59 -12.794 -7.913 -2.780 1.00 0.22 N ATOM 812 CA LEU A 59 -12.282 -7.876 -4.146 1.00 0.20 C ATOM 813 C LEU A 59 -11.299 -6.748 -4.310 1.00 0.14 C ATOM 814 O LEU A 59 -10.191 -6.934 -4.799 1.00 0.14 O ATOM 815 CB LEU A 59 -13.401 -7.644 -5.149 1.00 0.23 C ATOM 816 CG LEU A 59 -14.399 -8.784 -5.366 1.00 0.30 C ATOM 817 CD1 LEU A 59 -15.070 -9.204 -4.073 1.00 1.12 C ATOM 818 CD2 LEU A 59 -15.439 -8.346 -6.374 1.00 1.18 C ATOM 0 H LEU A 59 -13.804 -7.787 -2.713 1.00 0.22 H new ATOM 0 HA LEU A 59 -11.806 -8.839 -4.330 1.00 0.20 H new ATOM 0 HB2 LEU A 59 -13.959 -6.763 -4.833 1.00 0.23 H new ATOM 0 HB3 LEU A 59 -12.947 -7.406 -6.111 1.00 0.23 H new ATOM 0 HG LEU A 59 -13.853 -9.649 -5.741 1.00 0.30 H new ATOM 0 HD11 LEU A 59 -15.770 -10.015 -4.273 1.00 1.12 H new ATOM 0 HD12 LEU A 59 -14.314 -9.543 -3.364 1.00 1.12 H new ATOM 0 HD13 LEU A 59 -15.609 -8.356 -3.650 1.00 1.12 H new ATOM 0 HD21 LEU A 59 -16.154 -9.153 -6.534 1.00 1.18 H new ATOM 0 HD22 LEU A 59 -15.963 -7.467 -5.998 1.00 1.18 H new ATOM 0 HD23 LEU A 59 -14.951 -8.102 -7.317 1.00 1.18 H new ATOM 830 N THR A 60 -11.710 -5.575 -3.869 1.00 0.12 N ATOM 831 CA THR A 60 -10.880 -4.401 -4.001 1.00 0.10 C ATOM 832 C THR A 60 -9.795 -4.409 -2.947 1.00 0.09 C ATOM 833 O THR A 60 -8.844 -3.649 -3.022 1.00 0.10 O ATOM 834 CB THR A 60 -11.692 -3.111 -3.901 1.00 0.12 C ATOM 835 OG1 THR A 60 -12.754 -3.275 -2.951 1.00 0.16 O ATOM 836 CG2 THR A 60 -12.242 -2.738 -5.266 1.00 0.16 C ATOM 0 H THR A 60 -12.611 -5.413 -3.418 1.00 0.12 H new ATOM 0 HA THR A 60 -10.428 -4.431 -4.992 1.00 0.10 H new ATOM 0 HB THR A 60 -11.045 -2.303 -3.559 1.00 0.12 H new ATOM 0 HG1 THR A 60 -13.270 -2.444 -2.890 1.00 0.16 H new ATOM 0 HG21 THR A 60 -12.820 -1.817 -5.186 1.00 0.16 H new ATOM 0 HG22 THR A 60 -11.417 -2.589 -5.963 1.00 0.16 H new ATOM 0 HG23 THR A 60 -12.885 -3.539 -5.631 1.00 0.16 H new ATOM 844 N ALA A 61 -9.951 -5.278 -1.962 1.00 0.09 N ATOM 845 CA ALA A 61 -8.903 -5.494 -0.978 1.00 0.09 C ATOM 846 C ALA A 61 -7.814 -6.358 -1.586 1.00 0.09 C ATOM 847 O ALA A 61 -6.630 -6.204 -1.281 1.00 0.12 O ATOM 848 CB ALA A 61 -9.453 -6.141 0.284 1.00 0.10 C ATOM 0 H ALA A 61 -10.789 -5.843 -1.823 1.00 0.09 H new ATOM 0 HA ALA A 61 -8.486 -4.527 -0.695 1.00 0.09 H new ATOM 0 HB1 ALA A 61 -8.644 -6.289 0.999 1.00 0.10 H new ATOM 0 HB2 ALA A 61 -10.212 -5.494 0.723 1.00 0.10 H new ATOM 0 HB3 ALA A 61 -9.898 -7.105 0.035 1.00 0.10 H new ATOM 854 N LEU A 62 -8.221 -7.281 -2.448 1.00 0.10 N ATOM 855 CA LEU A 62 -7.285 -8.113 -3.160 1.00 0.11 C ATOM 856 C LEU A 62 -6.740 -7.365 -4.369 1.00 0.11 C ATOM 857 O LEU A 62 -5.573 -7.499 -4.710 1.00 0.13 O ATOM 858 CB LEU A 62 -7.968 -9.393 -3.616 1.00 0.14 C ATOM 859 CG LEU A 62 -7.102 -10.662 -3.604 1.00 0.20 C ATOM 860 CD1 LEU A 62 -5.673 -10.367 -4.037 1.00 0.53 C ATOM 861 CD2 LEU A 62 -7.121 -11.306 -2.230 1.00 0.52 C ATOM 0 H LEU A 62 -9.200 -7.466 -2.665 1.00 0.10 H new ATOM 0 HA LEU A 62 -6.461 -8.366 -2.493 1.00 0.11 H new ATOM 0 HB2 LEU A 62 -8.836 -9.564 -2.980 1.00 0.14 H new ATOM 0 HB3 LEU A 62 -8.340 -9.241 -4.629 1.00 0.14 H new ATOM 0 HG LEU A 62 -7.528 -11.361 -4.324 1.00 0.20 H new ATOM 0 HD11 LEU A 62 -5.089 -11.287 -4.017 1.00 0.53 H new ATOM 0 HD12 LEU A 62 -5.676 -9.961 -5.049 1.00 0.53 H new ATOM 0 HD13 LEU A 62 -5.229 -9.641 -3.356 1.00 0.53 H new ATOM 0 HD21 LEU A 62 -6.502 -12.203 -2.240 1.00 0.52 H new ATOM 0 HD22 LEU A 62 -6.730 -10.604 -1.494 1.00 0.52 H new ATOM 0 HD23 LEU A 62 -8.145 -11.574 -1.968 1.00 0.52 H new ATOM 873 N GLU A 63 -7.577 -6.589 -5.038 1.00 0.10 N ATOM 874 CA GLU A 63 -7.134 -5.764 -6.129 1.00 0.11 C ATOM 875 C GLU A 63 -6.230 -4.659 -5.592 1.00 0.10 C ATOM 876 O GLU A 63 -5.259 -4.264 -6.242 1.00 0.12 O ATOM 877 CB GLU A 63 -8.371 -5.207 -6.831 1.00 0.14 C ATOM 878 CG GLU A 63 -8.121 -3.939 -7.591 1.00 0.41 C ATOM 879 CD GLU A 63 -7.325 -4.154 -8.867 1.00 0.59 C ATOM 880 OE1 GLU A 63 -6.134 -3.770 -8.896 1.00 0.72 O ATOM 881 OE2 GLU A 63 -7.870 -4.705 -9.844 1.00 0.83 O ATOM 0 H GLU A 63 -8.574 -6.519 -4.835 1.00 0.10 H new ATOM 0 HA GLU A 63 -6.551 -6.336 -6.851 1.00 0.11 H new ATOM 0 HB2 GLU A 63 -8.757 -5.960 -7.518 1.00 0.14 H new ATOM 0 HB3 GLU A 63 -9.148 -5.026 -6.088 1.00 0.14 H new ATOM 0 HG2 GLU A 63 -9.077 -3.478 -7.840 1.00 0.41 H new ATOM 0 HG3 GLU A 63 -7.586 -3.238 -6.950 1.00 0.41 H new ATOM 888 N LEU A 64 -6.540 -4.189 -4.381 1.00 0.09 N ATOM 889 CA LEU A 64 -5.646 -3.296 -3.659 1.00 0.09 C ATOM 890 C LEU A 64 -4.290 -3.941 -3.612 1.00 0.12 C ATOM 891 O LEU A 64 -3.262 -3.327 -3.894 1.00 0.17 O ATOM 892 CB LEU A 64 -6.114 -3.080 -2.217 1.00 0.12 C ATOM 893 CG LEU A 64 -6.006 -1.652 -1.710 1.00 0.17 C ATOM 894 CD1 LEU A 64 -6.467 -1.574 -0.265 1.00 0.43 C ATOM 895 CD2 LEU A 64 -4.579 -1.159 -1.858 1.00 0.44 C ATOM 0 H LEU A 64 -7.402 -4.414 -3.885 1.00 0.09 H new ATOM 0 HA LEU A 64 -5.628 -2.333 -4.168 1.00 0.09 H new ATOM 0 HB2 LEU A 64 -7.153 -3.399 -2.137 1.00 0.12 H new ATOM 0 HB3 LEU A 64 -5.530 -3.727 -1.562 1.00 0.12 H new ATOM 0 HG LEU A 64 -6.653 -1.007 -2.305 1.00 0.17 H new ATOM 0 HD11 LEU A 64 -6.385 -0.546 0.088 1.00 0.43 H new ATOM 0 HD12 LEU A 64 -7.505 -1.900 -0.196 1.00 0.43 H new ATOM 0 HD13 LEU A 64 -5.842 -2.220 0.352 1.00 0.43 H new ATOM 0 HD21 LEU A 64 -4.508 -0.134 -1.493 1.00 0.44 H new ATOM 0 HD22 LEU A 64 -3.912 -1.798 -1.279 1.00 0.44 H new ATOM 0 HD23 LEU A 64 -4.290 -1.190 -2.909 1.00 0.44 H new ATOM 907 N ARG A 65 -4.333 -5.213 -3.288 1.00 0.12 N ATOM 908 CA ARG A 65 -3.140 -6.013 -3.167 1.00 0.15 C ATOM 909 C ARG A 65 -2.454 -6.124 -4.490 1.00 0.16 C ATOM 910 O ARG A 65 -1.266 -5.861 -4.608 1.00 0.19 O ATOM 911 CB ARG A 65 -3.422 -7.415 -2.699 1.00 0.18 C ATOM 912 CG ARG A 65 -2.227 -8.312 -2.960 1.00 0.33 C ATOM 913 CD ARG A 65 -2.498 -9.738 -2.604 1.00 0.43 C ATOM 914 NE ARG A 65 -2.520 -9.921 -1.152 1.00 0.78 N ATOM 915 CZ ARG A 65 -3.534 -9.581 -0.363 1.00 1.35 C ATOM 916 NH1 ARG A 65 -4.738 -9.338 -0.870 1.00 1.63 N ATOM 917 NH2 ARG A 65 -3.360 -9.544 0.942 1.00 1.72 N ATOM 0 H ARG A 65 -5.198 -5.721 -3.101 1.00 0.12 H new ATOM 0 HA ARG A 65 -2.517 -5.507 -2.429 1.00 0.15 H new ATOM 0 HB2 ARG A 65 -3.654 -7.409 -1.634 1.00 0.18 H new ATOM 0 HB3 ARG A 65 -4.298 -7.808 -3.215 1.00 0.18 H new ATOM 0 HG2 ARG A 65 -1.952 -8.249 -4.013 1.00 0.33 H new ATOM 0 HG3 ARG A 65 -1.374 -7.952 -2.385 1.00 0.33 H new ATOM 0 HD2 ARG A 65 -3.454 -10.047 -3.028 1.00 0.43 H new ATOM 0 HD3 ARG A 65 -1.733 -10.378 -3.043 1.00 0.43 H new ATOM 0 HE ARG A 65 -1.699 -10.339 -0.715 1.00 0.78 H new ATOM 0 HH11 ARG A 65 -4.892 -9.412 -1.876 1.00 1.63 H new ATOM 0 HH12 ARG A 65 -5.508 -9.078 -0.254 1.00 1.63 H new ATOM 0 HH21 ARG A 65 -2.451 -9.776 1.342 1.00 1.72 H new ATOM 0 HH22 ARG A 65 -4.134 -9.284 1.553 1.00 1.72 H new ATOM 931 N ASN A 66 -3.227 -6.531 -5.476 1.00 0.14 N ATOM 932 CA ASN A 66 -2.705 -6.804 -6.787 1.00 0.16 C ATOM 933 C ASN A 66 -1.896 -5.615 -7.289 1.00 0.16 C ATOM 934 O ASN A 66 -0.933 -5.783 -8.033 1.00 0.21 O ATOM 935 CB ASN A 66 -3.840 -7.132 -7.756 1.00 0.20 C ATOM 936 CG ASN A 66 -4.049 -8.616 -7.925 1.00 0.32 C ATOM 937 OD1 ASN A 66 -3.407 -9.257 -8.758 1.00 0.83 O ATOM 938 ND2 ASN A 66 -4.961 -9.168 -7.149 1.00 0.34 N ATOM 0 H ASN A 66 -4.232 -6.680 -5.385 1.00 0.14 H new ATOM 0 HA ASN A 66 -2.046 -7.670 -6.728 1.00 0.16 H new ATOM 0 HB2 ASN A 66 -4.763 -6.678 -7.395 1.00 0.20 H new ATOM 0 HB3 ASN A 66 -3.624 -6.687 -8.727 1.00 0.20 H new ATOM 0 HD21 ASN A 66 -5.159 -10.166 -7.225 1.00 0.34 H new ATOM 0 HD22 ASN A 66 -5.468 -8.597 -6.473 1.00 0.34 H new ATOM 945 N THR A 67 -2.288 -4.409 -6.873 1.00 0.14 N ATOM 946 CA THR A 67 -1.489 -3.233 -7.151 1.00 0.15 C ATOM 947 C THR A 67 -0.350 -3.103 -6.145 1.00 0.16 C ATOM 948 O THR A 67 0.809 -3.171 -6.528 1.00 0.21 O ATOM 949 CB THR A 67 -2.326 -1.945 -7.141 1.00 0.17 C ATOM 950 OG1 THR A 67 -3.443 -2.080 -8.032 1.00 0.22 O ATOM 951 CG2 THR A 67 -1.477 -0.744 -7.555 1.00 0.19 C ATOM 0 H THR A 67 -3.145 -4.231 -6.349 1.00 0.14 H new ATOM 0 HA THR A 67 -1.081 -3.364 -8.153 1.00 0.15 H new ATOM 0 HB THR A 67 -2.690 -1.780 -6.127 1.00 0.17 H new ATOM 0 HG1 THR A 67 -3.973 -1.256 -8.019 1.00 0.22 H new ATOM 0 HG21 THR A 67 -2.090 0.157 -7.541 1.00 0.19 H new ATOM 0 HG22 THR A 67 -0.646 -0.629 -6.859 1.00 0.19 H new ATOM 0 HG23 THR A 67 -1.088 -0.903 -8.561 1.00 0.19 H new ATOM 959 N LEU A 68 -0.685 -2.960 -4.859 1.00 0.17 N ATOM 960 CA LEU A 68 0.314 -2.690 -3.820 1.00 0.20 C ATOM 961 C LEU A 68 1.454 -3.702 -3.872 1.00 0.20 C ATOM 962 O LEU A 68 2.623 -3.332 -3.803 1.00 0.23 O ATOM 963 CB LEU A 68 -0.339 -2.674 -2.420 1.00 0.30 C ATOM 964 CG LEU A 68 -0.711 -4.035 -1.819 1.00 0.79 C ATOM 965 CD1 LEU A 68 0.428 -4.617 -0.990 1.00 1.38 C ATOM 966 CD2 LEU A 68 -1.958 -3.914 -0.965 1.00 1.40 C ATOM 0 H LEU A 68 -1.642 -3.027 -4.512 1.00 0.17 H new ATOM 0 HA LEU A 68 0.734 -1.703 -4.013 1.00 0.20 H new ATOM 0 HB2 LEU A 68 0.342 -2.173 -1.732 1.00 0.30 H new ATOM 0 HB3 LEU A 68 -1.243 -2.067 -2.473 1.00 0.30 H new ATOM 0 HG LEU A 68 -0.905 -4.714 -2.649 1.00 0.79 H new ATOM 0 HD11 LEU A 68 0.125 -5.581 -0.582 1.00 1.38 H new ATOM 0 HD12 LEU A 68 1.306 -4.750 -1.621 1.00 1.38 H new ATOM 0 HD13 LEU A 68 0.668 -3.936 -0.173 1.00 1.38 H new ATOM 0 HD21 LEU A 68 -2.208 -4.889 -0.546 1.00 1.40 H new ATOM 0 HD22 LEU A 68 -1.777 -3.207 -0.156 1.00 1.40 H new ATOM 0 HD23 LEU A 68 -2.786 -3.559 -1.579 1.00 1.40 H new ATOM 978 N THR A 69 1.108 -4.974 -3.974 1.00 0.22 N ATOM 979 CA THR A 69 2.064 -6.037 -4.137 1.00 0.25 C ATOM 980 C THR A 69 2.954 -5.792 -5.339 1.00 0.25 C ATOM 981 O THR A 69 4.169 -5.902 -5.263 1.00 0.33 O ATOM 982 CB THR A 69 1.295 -7.359 -4.321 1.00 0.34 C ATOM 983 OG1 THR A 69 0.936 -7.907 -3.050 1.00 1.01 O ATOM 984 CG2 THR A 69 2.087 -8.357 -5.138 1.00 0.65 C ATOM 0 H THR A 69 0.140 -5.294 -3.945 1.00 0.22 H new ATOM 0 HA THR A 69 2.701 -6.084 -3.254 1.00 0.25 H new ATOM 0 HB THR A 69 0.382 -7.141 -4.875 1.00 0.34 H new ATOM 0 HG1 THR A 69 1.742 -8.028 -2.506 1.00 1.01 H new ATOM 0 HG21 THR A 69 1.512 -9.277 -5.246 1.00 0.65 H new ATOM 0 HG22 THR A 69 2.292 -7.939 -6.124 1.00 0.65 H new ATOM 0 HG23 THR A 69 3.028 -8.575 -4.633 1.00 0.65 H new ATOM 992 N HIS A 70 2.331 -5.449 -6.439 1.00 0.21 N ATOM 993 CA HIS A 70 3.034 -5.225 -7.680 1.00 0.22 C ATOM 994 C HIS A 70 3.903 -3.973 -7.582 1.00 0.21 C ATOM 995 O HIS A 70 4.886 -3.832 -8.300 1.00 0.28 O ATOM 996 CB HIS A 70 2.005 -5.091 -8.801 1.00 0.24 C ATOM 997 CG HIS A 70 2.574 -5.083 -10.181 1.00 0.30 C ATOM 998 ND1 HIS A 70 2.610 -6.202 -10.985 1.00 0.39 N ATOM 999 CD2 HIS A 70 3.119 -4.083 -10.904 1.00 0.34 C ATOM 1000 CE1 HIS A 70 3.156 -5.888 -12.142 1.00 0.45 C ATOM 1001 NE2 HIS A 70 3.473 -4.608 -12.119 1.00 0.41 N ATOM 0 H HIS A 70 1.321 -5.317 -6.500 1.00 0.21 H new ATOM 0 HA HIS A 70 3.695 -6.066 -7.892 1.00 0.22 H new ATOM 0 HB2 HIS A 70 1.294 -5.914 -8.722 1.00 0.24 H new ATOM 0 HB3 HIS A 70 1.443 -4.169 -8.650 1.00 0.24 H new ATOM 0 HD2 HIS A 70 3.252 -3.060 -10.585 1.00 0.34 H new ATOM 0 HE1 HIS A 70 3.317 -6.564 -12.969 1.00 0.45 H new ATOM 0 HE2 HIS A 70 3.911 -4.092 -12.882 1.00 0.41 H new ATOM 1010 N ASN A 71 3.502 -3.055 -6.719 1.00 0.19 N ATOM 1011 CA ASN A 71 4.266 -1.836 -6.477 1.00 0.22 C ATOM 1012 C ASN A 71 5.464 -2.084 -5.571 1.00 0.20 C ATOM 1013 O ASN A 71 6.510 -1.457 -5.731 1.00 0.25 O ATOM 1014 CB ASN A 71 3.393 -0.770 -5.811 1.00 0.32 C ATOM 1015 CG ASN A 71 2.048 -0.552 -6.475 1.00 0.61 C ATOM 1016 OD1 ASN A 71 1.088 -0.141 -5.827 1.00 1.44 O ATOM 1017 ND2 ASN A 71 1.955 -0.856 -7.756 1.00 0.22 N ATOM 0 H ASN A 71 2.646 -3.129 -6.169 1.00 0.19 H new ATOM 0 HA ASN A 71 4.613 -1.495 -7.453 1.00 0.22 H new ATOM 0 HB2 ASN A 71 3.229 -1.051 -4.771 1.00 0.32 H new ATOM 0 HB3 ASN A 71 3.937 0.174 -5.804 1.00 0.32 H new ATOM 0 HD21 ASN A 71 1.064 -0.753 -8.241 1.00 0.22 H new ATOM 0 HD22 ASN A 71 2.774 -1.194 -8.261 1.00 0.22 H new ATOM 1024 N THR A 72 5.306 -2.985 -4.614 1.00 0.18 N ATOM 1025 CA THR A 72 6.257 -3.113 -3.532 1.00 0.19 C ATOM 1026 C THR A 72 7.000 -4.423 -3.589 1.00 0.23 C ATOM 1027 O THR A 72 7.979 -4.615 -2.878 1.00 0.25 O ATOM 1028 CB THR A 72 5.536 -3.003 -2.186 1.00 0.19 C ATOM 1029 OG1 THR A 72 4.577 -4.066 -2.073 1.00 0.21 O ATOM 1030 CG2 THR A 72 4.812 -1.670 -2.078 1.00 0.16 C ATOM 0 H THR A 72 4.524 -3.638 -4.569 1.00 0.18 H new ATOM 0 HA THR A 72 6.981 -2.305 -3.638 1.00 0.19 H new ATOM 0 HB THR A 72 6.273 -3.074 -1.386 1.00 0.19 H new ATOM 0 HG1 THR A 72 3.798 -3.865 -2.633 1.00 0.21 H new ATOM 0 HG21 THR A 72 4.305 -1.608 -1.115 1.00 0.16 H new ATOM 0 HG22 THR A 72 5.533 -0.857 -2.161 1.00 0.16 H new ATOM 0 HG23 THR A 72 4.079 -1.588 -2.880 1.00 0.16 H new ATOM 1038 N GLY A 73 6.514 -5.335 -4.407 1.00 0.27 N ATOM 1039 CA GLY A 73 7.216 -6.569 -4.609 1.00 0.35 C ATOM 1040 C GLY A 73 6.857 -7.616 -3.582 1.00 0.39 C ATOM 1041 O GLY A 73 7.431 -8.706 -3.574 1.00 0.46 O ATOM 0 H GLY A 73 5.645 -5.240 -4.933 1.00 0.27 H new ATOM 0 HA2 GLY A 73 6.993 -6.951 -5.605 1.00 0.35 H new ATOM 0 HA3 GLY A 73 8.289 -6.382 -4.572 1.00 0.35 H new ATOM 1045 N LEU A 74 5.893 -7.302 -2.734 1.00 0.39 N ATOM 1046 CA LEU A 74 5.543 -8.165 -1.632 1.00 0.45 C ATOM 1047 C LEU A 74 4.385 -9.057 -1.984 1.00 0.62 C ATOM 1048 O LEU A 74 3.290 -8.597 -2.280 1.00 1.10 O ATOM 1049 CB LEU A 74 5.195 -7.337 -0.406 1.00 0.46 C ATOM 1050 CG LEU A 74 5.775 -7.869 0.891 1.00 0.53 C ATOM 1051 CD1 LEU A 74 5.385 -9.320 1.132 1.00 1.12 C ATOM 1052 CD2 LEU A 74 7.279 -7.710 0.833 1.00 0.94 C ATOM 0 H LEU A 74 5.338 -6.448 -2.793 1.00 0.39 H new ATOM 0 HA LEU A 74 6.407 -8.793 -1.414 1.00 0.45 H new ATOM 0 HB2 LEU A 74 5.549 -6.317 -0.558 1.00 0.46 H new ATOM 0 HB3 LEU A 74 4.110 -7.287 -0.312 1.00 0.46 H new ATOM 0 HG LEU A 74 5.370 -7.301 1.729 1.00 0.53 H new ATOM 0 HD11 LEU A 74 5.820 -9.663 2.071 1.00 1.12 H new ATOM 0 HD12 LEU A 74 4.299 -9.401 1.185 1.00 1.12 H new ATOM 0 HD13 LEU A 74 5.756 -9.937 0.314 1.00 1.12 H new ATOM 0 HD21 LEU A 74 7.720 -8.086 1.756 1.00 0.94 H new ATOM 0 HD22 LEU A 74 7.672 -8.274 -0.013 1.00 0.94 H new ATOM 0 HD23 LEU A 74 7.529 -6.656 0.714 1.00 0.94 H new ATOM 1064 N ASP A 75 4.636 -10.335 -1.891 1.00 0.54 N ATOM 1065 CA ASP A 75 3.660 -11.331 -2.259 1.00 0.72 C ATOM 1066 C ASP A 75 3.134 -12.044 -1.019 1.00 0.78 C ATOM 1067 O ASP A 75 3.273 -13.257 -0.868 1.00 0.98 O ATOM 1068 CB ASP A 75 4.307 -12.313 -3.215 1.00 1.04 C ATOM 1069 CG ASP A 75 3.324 -13.307 -3.811 1.00 1.31 C ATOM 1070 OD1 ASP A 75 3.456 -14.521 -3.539 1.00 1.45 O ATOM 1071 OD2 ASP A 75 2.401 -12.876 -4.537 1.00 1.55 O ATOM 0 H ASP A 75 5.521 -10.717 -1.559 1.00 0.54 H new ATOM 0 HA ASP A 75 2.811 -10.855 -2.749 1.00 0.72 H new ATOM 0 HB2 ASP A 75 4.789 -11.761 -4.022 1.00 1.04 H new ATOM 0 HB3 ASP A 75 5.091 -12.858 -2.690 1.00 1.04 H new ATOM 1076 N LEU A 76 2.547 -11.277 -0.118 1.00 0.91 N ATOM 1077 CA LEU A 76 1.939 -11.847 1.075 1.00 1.31 C ATOM 1078 C LEU A 76 0.423 -11.999 0.854 1.00 0.97 C ATOM 1079 O LEU A 76 -0.238 -11.060 0.393 1.00 0.95 O ATOM 1080 CB LEU A 76 2.244 -10.965 2.295 1.00 1.98 C ATOM 1081 CG LEU A 76 1.993 -11.615 3.659 1.00 2.77 C ATOM 1082 CD1 LEU A 76 2.890 -12.829 3.847 1.00 3.54 C ATOM 1083 CD2 LEU A 76 2.237 -10.615 4.775 1.00 3.31 C ATOM 0 H LEU A 76 2.477 -10.262 -0.187 1.00 0.91 H new ATOM 0 HA LEU A 76 2.358 -12.834 1.268 1.00 1.31 H new ATOM 0 HB2 LEU A 76 3.288 -10.656 2.246 1.00 1.98 H new ATOM 0 HB3 LEU A 76 1.640 -10.060 2.227 1.00 1.98 H new ATOM 0 HG LEU A 76 0.953 -11.939 3.695 1.00 2.77 H new ATOM 0 HD11 LEU A 76 2.697 -13.277 4.822 1.00 3.54 H new ATOM 0 HD12 LEU A 76 2.683 -13.559 3.065 1.00 3.54 H new ATOM 0 HD13 LEU A 76 3.934 -12.522 3.789 1.00 3.54 H new ATOM 0 HD21 LEU A 76 2.054 -11.092 5.738 1.00 3.31 H new ATOM 0 HD22 LEU A 76 3.269 -10.267 4.733 1.00 3.31 H new ATOM 0 HD23 LEU A 76 1.563 -9.767 4.657 1.00 3.31 H new ATOM 1095 N PRO A 77 -0.126 -13.201 1.159 1.00 1.11 N ATOM 1096 CA PRO A 77 -1.546 -13.559 0.914 1.00 1.07 C ATOM 1097 C PRO A 77 -2.563 -12.567 1.501 1.00 0.78 C ATOM 1098 O PRO A 77 -2.188 -11.668 2.258 1.00 0.84 O ATOM 1099 CB PRO A 77 -1.681 -14.924 1.602 1.00 1.63 C ATOM 1100 CG PRO A 77 -0.313 -15.492 1.580 1.00 1.97 C ATOM 1101 CD PRO A 77 0.612 -14.328 1.758 1.00 1.67 C ATOM 0 HA PRO A 77 -1.768 -13.556 -0.153 1.00 1.07 H new ATOM 0 HB2 PRO A 77 -2.050 -14.819 2.622 1.00 1.63 H new ATOM 0 HB3 PRO A 77 -2.385 -15.566 1.073 1.00 1.63 H new ATOM 0 HG2 PRO A 77 -0.180 -16.223 2.377 1.00 1.97 H new ATOM 0 HG3 PRO A 77 -0.118 -16.007 0.639 1.00 1.97 H new ATOM 0 HD2 PRO A 77 0.832 -14.149 2.810 1.00 1.67 H new ATOM 0 HD3 PRO A 77 1.566 -14.494 1.257 1.00 1.67 H new ATOM 1109 N PRO A 78 -3.871 -12.718 1.145 1.00 0.60 N ATOM 1110 CA PRO A 78 -4.964 -11.819 1.587 1.00 0.50 C ATOM 1111 C PRO A 78 -5.056 -11.635 3.109 1.00 0.67 C ATOM 1112 O PRO A 78 -4.168 -12.048 3.845 1.00 1.62 O ATOM 1113 CB PRO A 78 -6.232 -12.479 1.028 1.00 0.60 C ATOM 1114 CG PRO A 78 -5.827 -13.863 0.660 1.00 0.76 C ATOM 1115 CD PRO A 78 -4.390 -13.768 0.253 1.00 0.75 C ATOM 0 HA PRO A 78 -4.799 -10.805 1.223 1.00 0.50 H new ATOM 0 HB2 PRO A 78 -7.030 -12.487 1.770 1.00 0.60 H new ATOM 0 HB3 PRO A 78 -6.608 -11.936 0.161 1.00 0.60 H new ATOM 0 HG2 PRO A 78 -5.952 -14.545 1.501 1.00 0.76 H new ATOM 0 HG3 PRO A 78 -6.440 -14.247 -0.155 1.00 0.76 H new ATOM 0 HD2 PRO A 78 -3.866 -14.714 0.393 1.00 0.75 H new ATOM 0 HD3 PRO A 78 -4.283 -13.497 -0.797 1.00 0.75 H new ATOM 1123 N THR A 79 -6.141 -11.001 3.576 1.00 0.55 N ATOM 1124 CA THR A 79 -6.298 -10.559 4.969 1.00 0.40 C ATOM 1125 C THR A 79 -5.239 -9.544 5.397 1.00 0.33 C ATOM 1126 O THR A 79 -5.006 -9.348 6.586 1.00 0.37 O ATOM 1127 CB THR A 79 -6.395 -11.720 5.997 1.00 0.45 C ATOM 1128 OG1 THR A 79 -5.167 -12.452 6.111 1.00 0.52 O ATOM 1129 CG2 THR A 79 -7.520 -12.669 5.616 1.00 0.53 C ATOM 0 H THR A 79 -6.945 -10.778 2.989 1.00 0.55 H new ATOM 0 HA THR A 79 -7.265 -10.056 4.977 1.00 0.40 H new ATOM 0 HB THR A 79 -6.603 -11.269 6.967 1.00 0.45 H new ATOM 0 HG1 THR A 79 -4.511 -12.092 5.478 1.00 0.52 H new ATOM 0 HG21 THR A 79 -7.576 -13.478 6.345 1.00 0.53 H new ATOM 0 HG22 THR A 79 -8.465 -12.126 5.602 1.00 0.53 H new ATOM 0 HG23 THR A 79 -7.326 -13.085 4.627 1.00 0.53 H new ATOM 1137 N LEU A 80 -4.626 -8.866 4.428 1.00 0.32 N ATOM 1138 CA LEU A 80 -3.695 -7.784 4.736 1.00 0.32 C ATOM 1139 C LEU A 80 -4.439 -6.488 5.004 1.00 0.22 C ATOM 1140 O LEU A 80 -4.003 -5.683 5.816 1.00 0.21 O ATOM 1141 CB LEU A 80 -2.684 -7.571 3.609 1.00 0.43 C ATOM 1142 CG LEU A 80 -1.661 -8.690 3.431 1.00 1.21 C ATOM 1143 CD1 LEU A 80 -0.648 -8.309 2.364 1.00 1.91 C ATOM 1144 CD2 LEU A 80 -0.963 -8.993 4.748 1.00 1.97 C ATOM 0 H LEU A 80 -4.756 -9.045 3.432 1.00 0.32 H new ATOM 0 HA LEU A 80 -3.152 -8.077 5.634 1.00 0.32 H new ATOM 0 HB2 LEU A 80 -3.229 -7.447 2.673 1.00 0.43 H new ATOM 0 HB3 LEU A 80 -2.150 -6.639 3.793 1.00 0.43 H new ATOM 0 HG LEU A 80 -2.184 -9.591 3.109 1.00 1.21 H new ATOM 0 HD11 LEU A 80 0.077 -9.115 2.246 1.00 1.91 H new ATOM 0 HD12 LEU A 80 -1.162 -8.142 1.418 1.00 1.91 H new ATOM 0 HD13 LEU A 80 -0.131 -7.397 2.662 1.00 1.91 H new ATOM 0 HD21 LEU A 80 -0.238 -9.793 4.600 1.00 1.97 H new ATOM 0 HD22 LEU A 80 -0.450 -8.099 5.102 1.00 1.97 H new ATOM 0 HD23 LEU A 80 -1.701 -9.304 5.488 1.00 1.97 H new ATOM 1156 N ILE A 81 -5.557 -6.284 4.318 1.00 0.18 N ATOM 1157 CA ILE A 81 -6.404 -5.120 4.586 1.00 0.13 C ATOM 1158 C ILE A 81 -7.062 -5.290 5.942 1.00 0.15 C ATOM 1159 O ILE A 81 -7.278 -4.337 6.685 1.00 0.16 O ATOM 1160 CB ILE A 81 -7.498 -4.928 3.507 1.00 0.12 C ATOM 1161 CG1 ILE A 81 -6.885 -4.819 2.129 1.00 0.13 C ATOM 1162 CG2 ILE A 81 -8.302 -3.675 3.755 1.00 0.13 C ATOM 1163 CD1 ILE A 81 -5.739 -3.857 2.076 1.00 0.13 C ATOM 0 H ILE A 81 -5.899 -6.899 3.580 1.00 0.18 H new ATOM 0 HA ILE A 81 -5.769 -4.234 4.570 1.00 0.13 H new ATOM 0 HB ILE A 81 -8.148 -5.801 3.563 1.00 0.12 H new ATOM 0 HG12 ILE A 81 -6.542 -5.803 1.811 1.00 0.13 H new ATOM 0 HG13 ILE A 81 -7.651 -4.504 1.420 1.00 0.13 H new ATOM 0 HG21 ILE A 81 -9.061 -3.570 2.980 1.00 0.13 H new ATOM 0 HG22 ILE A 81 -8.786 -3.740 4.730 1.00 0.13 H new ATOM 0 HG23 ILE A 81 -7.641 -2.809 3.735 1.00 0.13 H new ATOM 0 HD11 ILE A 81 -5.340 -3.822 1.062 1.00 0.13 H new ATOM 0 HD12 ILE A 81 -6.084 -2.864 2.365 1.00 0.13 H new ATOM 0 HD13 ILE A 81 -4.957 -4.184 2.762 1.00 0.13 H new ATOM 1175 N PHE A 82 -7.377 -6.531 6.242 1.00 0.20 N ATOM 1176 CA PHE A 82 -7.964 -6.905 7.507 1.00 0.25 C ATOM 1177 C PHE A 82 -6.946 -6.768 8.641 1.00 0.25 C ATOM 1178 O PHE A 82 -7.306 -6.489 9.787 1.00 0.30 O ATOM 1179 CB PHE A 82 -8.481 -8.340 7.396 1.00 0.32 C ATOM 1180 CG PHE A 82 -9.563 -8.511 6.356 1.00 0.36 C ATOM 1181 CD1 PHE A 82 -10.867 -8.767 6.745 1.00 0.46 C ATOM 1182 CD2 PHE A 82 -9.283 -8.406 4.996 1.00 0.34 C ATOM 1183 CE1 PHE A 82 -11.869 -8.917 5.806 1.00 0.52 C ATOM 1184 CE2 PHE A 82 -10.282 -8.556 4.056 1.00 0.40 C ATOM 1185 CZ PHE A 82 -11.575 -8.812 4.460 1.00 0.49 C ATOM 0 H PHE A 82 -7.231 -7.316 5.607 1.00 0.20 H new ATOM 0 HA PHE A 82 -8.794 -6.238 7.742 1.00 0.25 H new ATOM 0 HB2 PHE A 82 -7.648 -9.000 7.154 1.00 0.32 H new ATOM 0 HB3 PHE A 82 -8.867 -8.655 8.366 1.00 0.32 H new ATOM 0 HD1 PHE A 82 -11.104 -8.850 7.795 1.00 0.46 H new ATOM 0 HD2 PHE A 82 -8.272 -8.205 4.673 1.00 0.34 H new ATOM 0 HE1 PHE A 82 -12.882 -9.116 6.124 1.00 0.52 H new ATOM 0 HE2 PHE A 82 -10.051 -8.473 3.004 1.00 0.40 H new ATOM 0 HZ PHE A 82 -12.357 -8.930 3.725 1.00 0.49 H new ATOM 1195 N ASP A 83 -5.675 -6.957 8.309 1.00 0.23 N ATOM 1196 CA ASP A 83 -4.588 -6.832 9.282 1.00 0.25 C ATOM 1197 C ASP A 83 -4.105 -5.384 9.367 1.00 0.24 C ATOM 1198 O ASP A 83 -3.678 -4.913 10.419 1.00 0.38 O ATOM 1199 CB ASP A 83 -3.429 -7.751 8.880 1.00 0.29 C ATOM 1200 CG ASP A 83 -2.349 -7.849 9.939 1.00 0.34 C ATOM 1201 OD1 ASP A 83 -2.687 -8.125 11.110 1.00 0.48 O ATOM 1202 OD2 ASP A 83 -1.164 -7.635 9.613 1.00 0.47 O ATOM 0 H ASP A 83 -5.366 -7.199 7.367 1.00 0.23 H new ATOM 0 HA ASP A 83 -4.959 -7.127 10.263 1.00 0.25 H new ATOM 0 HB2 ASP A 83 -3.819 -8.748 8.675 1.00 0.29 H new ATOM 0 HB3 ASP A 83 -2.988 -7.384 7.953 1.00 0.29 H new ATOM 1207 N HIS A 84 -4.181 -4.691 8.243 1.00 0.14 N ATOM 1208 CA HIS A 84 -3.778 -3.293 8.144 1.00 0.12 C ATOM 1209 C HIS A 84 -4.884 -2.509 7.454 1.00 0.11 C ATOM 1210 O HIS A 84 -4.891 -2.376 6.233 1.00 0.14 O ATOM 1211 CB HIS A 84 -2.477 -3.164 7.349 1.00 0.14 C ATOM 1212 CG HIS A 84 -1.265 -3.656 8.081 1.00 0.19 C ATOM 1213 ND1 HIS A 84 -0.417 -2.831 8.787 1.00 0.22 N ATOM 1214 CD2 HIS A 84 -0.757 -4.903 8.205 1.00 0.25 C ATOM 1215 CE1 HIS A 84 0.559 -3.548 9.309 1.00 0.27 C ATOM 1216 NE2 HIS A 84 0.378 -4.808 8.972 1.00 0.29 N ATOM 0 H HIS A 84 -4.526 -5.083 7.367 1.00 0.14 H new ATOM 0 HA HIS A 84 -3.609 -2.896 9.145 1.00 0.12 H new ATOM 0 HB2 HIS A 84 -2.576 -3.720 6.416 1.00 0.14 H new ATOM 0 HB3 HIS A 84 -2.328 -2.118 7.082 1.00 0.14 H new ATOM 0 HD1 HIS A 84 -0.527 -1.822 8.890 1.00 0.22 H new ATOM 0 HD2 HIS A 84 -1.168 -5.807 7.779 1.00 0.25 H new ATOM 0 HE1 HIS A 84 1.370 -3.166 9.911 1.00 0.27 H new ATOM 1225 N PRO A 85 -5.832 -1.976 8.231 1.00 0.10 N ATOM 1226 CA PRO A 85 -7.096 -1.477 7.698 1.00 0.09 C ATOM 1227 C PRO A 85 -7.082 -0.032 7.205 1.00 0.08 C ATOM 1228 O PRO A 85 -8.136 0.502 6.876 1.00 0.09 O ATOM 1229 CB PRO A 85 -8.021 -1.609 8.903 1.00 0.12 C ATOM 1230 CG PRO A 85 -7.138 -1.333 10.073 1.00 0.14 C ATOM 1231 CD PRO A 85 -5.765 -1.837 9.699 1.00 0.13 C ATOM 0 HA PRO A 85 -7.384 -2.032 6.805 1.00 0.09 H new ATOM 0 HB2 PRO A 85 -8.847 -0.899 8.851 1.00 0.12 H new ATOM 0 HB3 PRO A 85 -8.460 -2.605 8.961 1.00 0.12 H new ATOM 0 HG2 PRO A 85 -7.112 -0.267 10.297 1.00 0.14 H new ATOM 0 HG3 PRO A 85 -7.507 -1.838 10.966 1.00 0.14 H new ATOM 0 HD2 PRO A 85 -4.986 -1.137 10.000 1.00 0.13 H new ATOM 0 HD3 PRO A 85 -5.542 -2.789 10.182 1.00 0.13 H new ATOM 1239 N THR A 86 -5.930 0.615 7.139 1.00 0.07 N ATOM 1240 CA THR A 86 -5.881 1.971 6.610 1.00 0.07 C ATOM 1241 C THR A 86 -4.764 2.098 5.577 1.00 0.07 C ATOM 1242 O THR A 86 -3.820 1.309 5.607 1.00 0.07 O ATOM 1243 CB THR A 86 -5.662 3.018 7.720 1.00 0.08 C ATOM 1244 OG1 THR A 86 -4.386 2.822 8.337 1.00 0.09 O ATOM 1245 CG2 THR A 86 -6.752 2.950 8.781 1.00 0.09 C ATOM 0 H THR A 86 -5.032 0.234 7.438 1.00 0.07 H new ATOM 0 HA THR A 86 -6.846 2.165 6.143 1.00 0.07 H new ATOM 0 HB THR A 86 -5.701 4.002 7.254 1.00 0.08 H new ATOM 0 HG1 THR A 86 -4.256 3.493 9.039 1.00 0.09 H new ATOM 0 HG21 THR A 86 -6.563 3.703 9.546 1.00 0.09 H new ATOM 0 HG22 THR A 86 -7.721 3.137 8.319 1.00 0.09 H new ATOM 0 HG23 THR A 86 -6.753 1.961 9.238 1.00 0.09 H new ATOM 1253 N PRO A 87 -4.850 3.057 4.628 1.00 0.08 N ATOM 1254 CA PRO A 87 -3.756 3.306 3.684 1.00 0.09 C ATOM 1255 C PRO A 87 -2.443 3.568 4.413 1.00 0.09 C ATOM 1256 O PRO A 87 -1.372 3.204 3.931 1.00 0.11 O ATOM 1257 CB PRO A 87 -4.213 4.531 2.894 1.00 0.09 C ATOM 1258 CG PRO A 87 -5.698 4.531 3.024 1.00 0.09 C ATOM 1259 CD PRO A 87 -6.008 3.928 4.371 1.00 0.08 C ATOM 0 HA PRO A 87 -3.560 2.449 3.039 1.00 0.09 H new ATOM 0 HB2 PRO A 87 -3.780 5.447 3.297 1.00 0.09 H new ATOM 0 HB3 PRO A 87 -3.907 4.466 1.850 1.00 0.09 H new ATOM 0 HG2 PRO A 87 -6.094 5.544 2.952 1.00 0.09 H new ATOM 0 HG3 PRO A 87 -6.158 3.951 2.224 1.00 0.09 H new ATOM 0 HD2 PRO A 87 -6.114 4.694 5.140 1.00 0.08 H new ATOM 0 HD3 PRO A 87 -6.940 3.363 4.354 1.00 0.08 H new ATOM 1267 N HIS A 88 -2.544 4.179 5.589 1.00 0.09 N ATOM 1268 CA HIS A 88 -1.398 4.352 6.472 1.00 0.09 C ATOM 1269 C HIS A 88 -0.897 2.989 6.935 1.00 0.08 C ATOM 1270 O HIS A 88 0.288 2.693 6.838 1.00 0.09 O ATOM 1271 CB HIS A 88 -1.801 5.215 7.671 1.00 0.12 C ATOM 1272 CG HIS A 88 -0.678 5.541 8.606 1.00 0.19 C ATOM 1273 ND1 HIS A 88 0.416 6.295 8.241 1.00 0.28 N ATOM 1274 CD2 HIS A 88 -0.492 5.217 9.904 1.00 0.23 C ATOM 1275 CE1 HIS A 88 1.226 6.418 9.275 1.00 0.33 C ATOM 1276 NE2 HIS A 88 0.698 5.775 10.296 1.00 0.30 N ATOM 0 H HIS A 88 -3.415 4.565 5.954 1.00 0.09 H new ATOM 0 HA HIS A 88 -0.593 4.854 5.935 1.00 0.09 H new ATOM 0 HB2 HIS A 88 -2.233 6.146 7.304 1.00 0.12 H new ATOM 0 HB3 HIS A 88 -2.583 4.699 8.228 1.00 0.12 H new ATOM 0 HD2 HIS A 88 -1.157 4.628 10.519 1.00 0.23 H new ATOM 0 HE1 HIS A 88 2.163 6.955 9.283 1.00 0.33 H new ATOM 0 HE2 HIS A 88 1.108 5.704 11.227 1.00 0.30 H new ATOM 1285 N ALA A 89 -1.818 2.166 7.423 1.00 0.09 N ATOM 1286 CA ALA A 89 -1.501 0.822 7.897 1.00 0.10 C ATOM 1287 C ALA A 89 -0.838 -0.038 6.828 1.00 0.09 C ATOM 1288 O ALA A 89 0.231 -0.598 7.064 1.00 0.10 O ATOM 1289 CB ALA A 89 -2.759 0.142 8.391 1.00 0.12 C ATOM 0 H ALA A 89 -2.805 2.410 7.502 1.00 0.09 H new ATOM 0 HA ALA A 89 -0.786 0.931 8.712 1.00 0.10 H new ATOM 0 HB1 ALA A 89 -2.516 -0.860 8.743 1.00 0.12 H new ATOM 0 HB2 ALA A 89 -3.188 0.720 9.209 1.00 0.12 H new ATOM 0 HB3 ALA A 89 -3.480 0.076 7.577 1.00 0.12 H new ATOM 1295 N LEU A 90 -1.488 -0.190 5.675 1.00 0.10 N ATOM 1296 CA LEU A 90 -0.919 -0.963 4.570 1.00 0.11 C ATOM 1297 C LEU A 90 0.451 -0.446 4.215 1.00 0.11 C ATOM 1298 O LEU A 90 1.376 -1.219 3.954 1.00 0.12 O ATOM 1299 CB LEU A 90 -1.800 -0.866 3.336 1.00 0.13 C ATOM 1300 CG LEU A 90 -2.149 -2.192 2.666 1.00 0.25 C ATOM 1301 CD1 LEU A 90 -2.793 -3.144 3.656 1.00 0.73 C ATOM 1302 CD2 LEU A 90 -3.075 -1.952 1.491 1.00 0.68 C ATOM 0 H LEU A 90 -2.406 0.210 5.481 1.00 0.10 H new ATOM 0 HA LEU A 90 -0.853 -2.001 4.895 1.00 0.11 H new ATOM 0 HB2 LEU A 90 -2.727 -0.365 3.613 1.00 0.13 H new ATOM 0 HB3 LEU A 90 -1.300 -0.231 2.605 1.00 0.13 H new ATOM 0 HG LEU A 90 -1.227 -2.648 2.305 1.00 0.25 H new ATOM 0 HD11 LEU A 90 -3.033 -4.082 3.155 1.00 0.73 H new ATOM 0 HD12 LEU A 90 -2.103 -3.337 4.477 1.00 0.73 H new ATOM 0 HD13 LEU A 90 -3.707 -2.698 4.048 1.00 0.73 H new ATOM 0 HD21 LEU A 90 -3.318 -2.904 1.019 1.00 0.68 H new ATOM 0 HD22 LEU A 90 -3.991 -1.476 1.841 1.00 0.68 H new ATOM 0 HD23 LEU A 90 -2.583 -1.303 0.766 1.00 0.68 H new ATOM 1314 N THR A 91 0.562 0.866 4.200 1.00 0.11 N ATOM 1315 CA THR A 91 1.818 1.510 3.931 1.00 0.12 C ATOM 1316 C THR A 91 2.862 1.071 4.949 1.00 0.12 C ATOM 1317 O THR A 91 3.966 0.668 4.590 1.00 0.13 O ATOM 1318 CB THR A 91 1.669 3.044 3.962 1.00 0.12 C ATOM 1319 OG1 THR A 91 1.015 3.499 2.774 1.00 0.13 O ATOM 1320 CG2 THR A 91 3.012 3.735 4.126 1.00 0.13 C ATOM 0 H THR A 91 -0.213 1.506 4.373 1.00 0.11 H new ATOM 0 HA THR A 91 2.143 1.215 2.933 1.00 0.12 H new ATOM 0 HB THR A 91 1.059 3.303 4.827 1.00 0.12 H new ATOM 0 HG1 THR A 91 0.047 3.376 2.866 1.00 0.13 H new ATOM 0 HG21 THR A 91 2.866 4.815 4.143 1.00 0.13 H new ATOM 0 HG22 THR A 91 3.473 3.416 5.061 1.00 0.13 H new ATOM 0 HG23 THR A 91 3.662 3.470 3.292 1.00 0.13 H new ATOM 1328 N GLN A 92 2.482 1.137 6.221 1.00 0.11 N ATOM 1329 CA GLN A 92 3.330 0.694 7.314 1.00 0.12 C ATOM 1330 C GLN A 92 3.813 -0.732 7.079 1.00 0.13 C ATOM 1331 O GLN A 92 4.980 -1.046 7.292 1.00 0.16 O ATOM 1332 CB GLN A 92 2.558 0.775 8.632 1.00 0.12 C ATOM 1333 CG GLN A 92 2.225 2.190 9.071 1.00 0.16 C ATOM 1334 CD GLN A 92 1.946 2.272 10.559 1.00 0.47 C ATOM 1335 OE1 GLN A 92 1.436 1.325 11.159 1.00 1.42 O ATOM 1336 NE2 GLN A 92 2.304 3.388 11.173 1.00 1.06 N ATOM 0 H GLN A 92 1.577 1.500 6.520 1.00 0.11 H new ATOM 0 HA GLN A 92 4.201 1.347 7.365 1.00 0.12 H new ATOM 0 HB2 GLN A 92 1.631 0.210 8.533 1.00 0.12 H new ATOM 0 HB3 GLN A 92 3.144 0.292 9.414 1.00 0.12 H new ATOM 0 HG2 GLN A 92 3.054 2.852 8.821 1.00 0.16 H new ATOM 0 HG3 GLN A 92 1.355 2.546 8.519 1.00 0.16 H new ATOM 0 HE21 GLN A 92 2.724 4.151 10.641 1.00 1.06 H new ATOM 0 HE22 GLN A 92 2.160 3.486 12.178 1.00 1.06 H new ATOM 1345 N HIS A 93 2.904 -1.578 6.610 1.00 0.14 N ATOM 1346 CA HIS A 93 3.221 -2.967 6.301 1.00 0.17 C ATOM 1347 C HIS A 93 4.378 -3.062 5.308 1.00 0.19 C ATOM 1348 O HIS A 93 5.380 -3.707 5.586 1.00 0.21 O ATOM 1349 CB HIS A 93 1.974 -3.675 5.749 1.00 0.20 C ATOM 1350 CG HIS A 93 2.234 -5.032 5.159 1.00 0.27 C ATOM 1351 ND1 HIS A 93 2.454 -6.160 5.916 1.00 0.31 N ATOM 1352 CD2 HIS A 93 2.307 -5.433 3.865 1.00 0.36 C ATOM 1353 CE1 HIS A 93 2.652 -7.192 5.121 1.00 0.38 C ATOM 1354 NE2 HIS A 93 2.568 -6.779 3.872 1.00 0.41 N ATOM 0 H HIS A 93 1.932 -1.323 6.434 1.00 0.14 H new ATOM 0 HA HIS A 93 3.534 -3.462 7.220 1.00 0.17 H new ATOM 0 HB2 HIS A 93 1.245 -3.777 6.553 1.00 0.20 H new ATOM 0 HB3 HIS A 93 1.521 -3.042 4.986 1.00 0.20 H new ATOM 0 HD2 HIS A 93 2.183 -4.809 2.993 1.00 0.36 H new ATOM 0 HE1 HIS A 93 2.850 -8.205 5.439 1.00 0.38 H new ATOM 0 HE2 HIS A 93 2.679 -7.366 3.045 1.00 0.41 H new ATOM 1363 N LEU A 94 4.248 -2.411 4.163 1.00 0.18 N ATOM 1364 CA LEU A 94 5.251 -2.518 3.106 1.00 0.21 C ATOM 1365 C LEU A 94 6.477 -1.668 3.409 1.00 0.22 C ATOM 1366 O LEU A 94 7.558 -1.932 2.903 1.00 0.31 O ATOM 1367 CB LEU A 94 4.629 -2.090 1.784 1.00 0.19 C ATOM 1368 CG LEU A 94 3.363 -2.857 1.408 1.00 0.21 C ATOM 1369 CD1 LEU A 94 2.573 -2.111 0.357 1.00 0.21 C ATOM 1370 CD2 LEU A 94 3.712 -4.253 0.911 1.00 0.27 C ATOM 0 H LEU A 94 3.460 -1.803 3.938 1.00 0.18 H new ATOM 0 HA LEU A 94 5.580 -3.555 3.044 1.00 0.21 H new ATOM 0 HB2 LEU A 94 4.394 -1.027 1.834 1.00 0.19 H new ATOM 0 HB3 LEU A 94 5.366 -2.217 0.991 1.00 0.19 H new ATOM 0 HG LEU A 94 2.746 -2.948 2.302 1.00 0.21 H new ATOM 0 HD11 LEU A 94 1.676 -2.677 0.106 1.00 0.21 H new ATOM 0 HD12 LEU A 94 2.288 -1.132 0.743 1.00 0.21 H new ATOM 0 HD13 LEU A 94 3.184 -1.985 -0.536 1.00 0.21 H new ATOM 0 HD21 LEU A 94 2.798 -4.785 0.648 1.00 0.27 H new ATOM 0 HD22 LEU A 94 4.353 -4.177 0.033 1.00 0.27 H new ATOM 0 HD23 LEU A 94 4.236 -4.798 1.696 1.00 0.27 H new ATOM 1382 N HIS A 95 6.309 -0.670 4.260 1.00 0.18 N ATOM 1383 CA HIS A 95 7.413 0.200 4.662 1.00 0.20 C ATOM 1384 C HIS A 95 8.268 -0.530 5.677 1.00 0.26 C ATOM 1385 O HIS A 95 9.451 -0.246 5.848 1.00 0.39 O ATOM 1386 CB HIS A 95 6.856 1.495 5.272 1.00 0.20 C ATOM 1387 CG HIS A 95 7.891 2.491 5.696 1.00 0.25 C ATOM 1388 ND1 HIS A 95 8.363 2.568 6.988 1.00 0.37 N ATOM 1389 CD2 HIS A 95 8.521 3.478 5.009 1.00 0.26 C ATOM 1390 CE1 HIS A 95 9.231 3.554 7.080 1.00 0.43 C ATOM 1391 NE2 HIS A 95 9.346 4.124 5.895 1.00 0.36 N ATOM 0 H HIS A 95 5.414 -0.437 4.691 1.00 0.18 H new ATOM 0 HA HIS A 95 8.020 0.456 3.793 1.00 0.20 H new ATOM 0 HB2 HIS A 95 6.196 1.967 4.544 1.00 0.20 H new ATOM 0 HB3 HIS A 95 6.245 1.238 6.137 1.00 0.20 H new ATOM 0 HD2 HIS A 95 8.396 3.711 3.962 1.00 0.26 H new ATOM 0 HE1 HIS A 95 9.760 3.847 7.975 1.00 0.43 H new ATOM 0 HE2 HIS A 95 9.950 4.916 5.674 1.00 0.36 H new ATOM 1400 N THR A 96 7.650 -1.488 6.334 1.00 0.22 N ATOM 1401 CA THR A 96 8.315 -2.315 7.297 1.00 0.27 C ATOM 1402 C THR A 96 8.846 -3.575 6.609 1.00 0.32 C ATOM 1403 O THR A 96 10.017 -3.929 6.747 1.00 0.40 O ATOM 1404 CB THR A 96 7.321 -2.673 8.425 1.00 0.35 C ATOM 1405 OG1 THR A 96 7.383 -1.698 9.476 1.00 0.62 O ATOM 1406 CG2 THR A 96 7.562 -4.059 8.974 1.00 0.31 C ATOM 0 H THR A 96 6.663 -1.710 6.208 1.00 0.22 H new ATOM 0 HA THR A 96 9.161 -1.783 7.733 1.00 0.27 H new ATOM 0 HB THR A 96 6.321 -2.665 7.992 1.00 0.35 H new ATOM 0 HG1 THR A 96 6.747 -1.937 10.182 1.00 0.62 H new ATOM 0 HG21 THR A 96 6.841 -4.268 9.764 1.00 0.31 H new ATOM 0 HG22 THR A 96 7.448 -4.792 8.175 1.00 0.31 H new ATOM 0 HG23 THR A 96 8.572 -4.119 9.380 1.00 0.31 H new ATOM 1414 N ARG A 97 7.987 -4.214 5.822 1.00 0.34 N ATOM 1415 CA ARG A 97 8.318 -5.475 5.172 1.00 0.45 C ATOM 1416 C ARG A 97 9.342 -5.305 4.069 1.00 0.57 C ATOM 1417 O ARG A 97 10.020 -6.260 3.694 1.00 0.67 O ATOM 1418 CB ARG A 97 7.061 -6.126 4.619 1.00 0.58 C ATOM 1419 CG ARG A 97 6.221 -6.756 5.703 1.00 1.52 C ATOM 1420 CD ARG A 97 7.055 -7.684 6.571 1.00 2.27 C ATOM 1421 NE ARG A 97 6.348 -8.917 6.904 1.00 3.09 N ATOM 1422 CZ ARG A 97 6.810 -10.137 6.628 1.00 3.77 C ATOM 1423 NH1 ARG A 97 7.982 -10.289 6.021 1.00 3.78 N ATOM 1424 NH2 ARG A 97 6.102 -11.205 6.967 1.00 4.68 N ATOM 0 H ARG A 97 7.047 -3.874 5.618 1.00 0.34 H new ATOM 0 HA ARG A 97 8.762 -6.120 5.930 1.00 0.45 H new ATOM 0 HB2 ARG A 97 6.469 -5.378 4.091 1.00 0.58 H new ATOM 0 HB3 ARG A 97 7.339 -6.886 3.889 1.00 0.58 H new ATOM 0 HG2 ARG A 97 5.776 -5.977 6.322 1.00 1.52 H new ATOM 0 HG3 ARG A 97 5.400 -7.314 5.253 1.00 1.52 H new ATOM 0 HD2 ARG A 97 7.982 -7.928 6.051 1.00 2.27 H new ATOM 0 HD3 ARG A 97 7.332 -7.167 7.490 1.00 2.27 H new ATOM 0 HE ARG A 97 5.447 -8.841 7.376 1.00 3.09 H new ATOM 0 HH11 ARG A 97 8.533 -9.470 5.764 1.00 3.78 H new ATOM 0 HH12 ARG A 97 8.331 -11.225 5.812 1.00 3.78 H new ATOM 0 HH21 ARG A 97 5.204 -11.093 7.439 1.00 4.68 H new ATOM 0 HH22 ARG A 97 6.455 -12.139 6.756 1.00 4.68 H new ATOM 1438 N LEU A 98 9.421 -4.100 3.534 1.00 0.62 N ATOM 1439 CA LEU A 98 10.428 -3.764 2.550 1.00 0.78 C ATOM 1440 C LEU A 98 11.826 -4.191 2.993 1.00 0.92 C ATOM 1441 O LEU A 98 12.660 -4.576 2.173 1.00 1.19 O ATOM 1442 CB LEU A 98 10.405 -2.288 2.268 1.00 0.78 C ATOM 1443 CG LEU A 98 11.051 -1.933 0.945 1.00 0.68 C ATOM 1444 CD1 LEU A 98 10.597 -2.914 -0.121 1.00 1.14 C ATOM 1445 CD2 LEU A 98 10.659 -0.548 0.561 1.00 1.00 C ATOM 0 H LEU A 98 8.792 -3.332 3.769 1.00 0.62 H new ATOM 0 HA LEU A 98 10.190 -4.312 1.638 1.00 0.78 H new ATOM 0 HB2 LEU A 98 9.372 -1.939 2.268 1.00 0.78 H new ATOM 0 HB3 LEU A 98 10.920 -1.761 3.071 1.00 0.78 H new ATOM 0 HG LEU A 98 12.136 -1.987 1.040 1.00 0.68 H new ATOM 0 HD11 LEU A 98 11.062 -2.658 -1.073 1.00 1.14 H new ATOM 0 HD12 LEU A 98 10.889 -3.924 0.166 1.00 1.14 H new ATOM 0 HD13 LEU A 98 9.513 -2.865 -0.222 1.00 1.14 H new ATOM 0 HD21 LEU A 98 11.122 -0.289 -0.391 1.00 1.00 H new ATOM 0 HD22 LEU A 98 9.575 -0.490 0.464 1.00 1.00 H new ATOM 0 HD23 LEU A 98 10.992 0.151 1.328 1.00 1.00 H new ATOM 1457 N THR A 99 12.079 -4.113 4.287 1.00 0.85 N ATOM 1458 CA THR A 99 13.340 -4.569 4.835 1.00 1.08 C ATOM 1459 C THR A 99 13.136 -5.852 5.644 1.00 1.13 C ATOM 1460 O THR A 99 13.938 -6.781 5.560 1.00 1.66 O ATOM 1461 CB THR A 99 14.013 -3.473 5.698 1.00 1.19 C ATOM 1462 OG1 THR A 99 15.200 -3.980 6.324 1.00 1.61 O ATOM 1463 CG2 THR A 99 13.059 -2.931 6.752 1.00 1.07 C ATOM 0 H THR A 99 11.427 -3.738 4.976 1.00 0.85 H new ATOM 0 HA THR A 99 14.010 -4.786 4.003 1.00 1.08 H new ATOM 0 HB THR A 99 14.285 -2.653 5.033 1.00 1.19 H new ATOM 0 HG1 THR A 99 15.612 -3.274 6.864 1.00 1.61 H new ATOM 0 HG21 THR A 99 13.564 -2.164 7.340 1.00 1.07 H new ATOM 0 HG22 THR A 99 12.186 -2.498 6.264 1.00 1.07 H new ATOM 0 HG23 THR A 99 12.743 -3.742 7.408 1.00 1.07 H new ATOM 1471 N GLN A 100 12.048 -5.900 6.412 1.00 0.75 N ATOM 1472 CA GLN A 100 11.719 -7.068 7.216 1.00 0.85 C ATOM 1473 C GLN A 100 11.294 -8.231 6.335 1.00 1.01 C ATOM 1474 O GLN A 100 10.112 -8.399 6.024 1.00 1.19 O ATOM 1475 CB GLN A 100 10.621 -6.725 8.212 1.00 0.77 C ATOM 1476 CG GLN A 100 11.024 -5.641 9.195 1.00 0.81 C ATOM 1477 CD GLN A 100 12.077 -6.107 10.180 1.00 1.52 C ATOM 1478 OE1 GLN A 100 11.760 -6.622 11.254 1.00 2.10 O ATOM 1479 NE2 GLN A 100 13.339 -5.929 9.827 1.00 2.19 N ATOM 0 H GLN A 100 11.377 -5.136 6.492 1.00 0.75 H new ATOM 0 HA GLN A 100 12.611 -7.370 7.765 1.00 0.85 H new ATOM 0 HB2 GLN A 100 9.734 -6.402 7.668 1.00 0.77 H new ATOM 0 HB3 GLN A 100 10.346 -7.624 8.764 1.00 0.77 H new ATOM 0 HG2 GLN A 100 11.403 -4.780 8.645 1.00 0.81 H new ATOM 0 HG3 GLN A 100 10.143 -5.307 9.743 1.00 0.81 H new ATOM 0 HE21 GLN A 100 13.562 -5.499 8.929 1.00 2.19 H new ATOM 0 HE22 GLN A 100 14.090 -6.222 10.452 1.00 2.19 H new ATOM 1488 N SER A 101 12.274 -9.019 5.939 1.00 1.26 N ATOM 1489 CA SER A 101 12.059 -10.155 5.070 1.00 1.48 C ATOM 1490 C SER A 101 13.318 -11.008 5.041 1.00 1.84 C ATOM 1491 O SER A 101 14.232 -10.791 5.838 1.00 2.05 O ATOM 1492 CB SER A 101 11.698 -9.672 3.662 1.00 1.64 C ATOM 1493 OG SER A 101 12.674 -8.767 3.161 1.00 2.32 O ATOM 0 H SER A 101 13.247 -8.887 6.214 1.00 1.26 H new ATOM 0 HA SER A 101 11.232 -10.758 5.447 1.00 1.48 H new ATOM 0 HB2 SER A 101 11.614 -10.528 2.992 1.00 1.64 H new ATOM 0 HB3 SER A 101 10.723 -9.185 3.681 1.00 1.64 H new ATOM 0 HG SER A 101 12.419 -8.476 2.261 1.00 2.32 H new ATOM 1499 N HIS A 102 13.372 -11.970 4.141 1.00 2.10 N ATOM 1500 CA HIS A 102 14.560 -12.792 4.002 1.00 2.55 C ATOM 1501 C HIS A 102 15.497 -12.184 2.969 1.00 2.90 C ATOM 1502 O HIS A 102 16.467 -11.510 3.372 1.00 3.23 O ATOM 1503 CB HIS A 102 14.193 -14.228 3.634 1.00 2.94 C ATOM 1504 CG HIS A 102 13.701 -15.035 4.797 1.00 3.11 C ATOM 1505 ND1 HIS A 102 14.262 -16.239 5.168 1.00 3.76 N ATOM 1506 CD2 HIS A 102 12.697 -14.807 5.676 1.00 3.06 C ATOM 1507 CE1 HIS A 102 13.625 -16.713 6.223 1.00 4.18 C ATOM 1508 NE2 HIS A 102 12.672 -15.863 6.550 1.00 3.79 N ATOM 1509 OXT HIS A 102 15.242 -12.349 1.761 1.00 3.31 O ATOM 0 H HIS A 102 12.614 -12.201 3.499 1.00 2.10 H new ATOM 0 HA HIS A 102 15.076 -12.822 4.962 1.00 2.55 H new ATOM 0 HB2 HIS A 102 13.424 -14.212 2.862 1.00 2.94 H new ATOM 0 HB3 HIS A 102 15.066 -14.719 3.204 1.00 2.94 H new ATOM 0 HD2 HIS A 102 12.038 -13.952 5.687 1.00 3.06 H new ATOM 0 HE1 HIS A 102 13.847 -17.640 6.732 1.00 4.18 H new ATOM 0 HE2 HIS A 102 12.021 -15.973 7.328 1.00 3.79 H new TER 1518 HIS A 102