USER MOD reduce.3.24.130724 H: found=0, std=0, add=761, rem=0, adj=26 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 99 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 100 GLN : amide:sc= -0.0138 X(o=-0.014,f=-0.0078) USER MOD Set 2.1: A 39 HIS : no HE2:sc= 1.18 K(o=2.2,f=-6.7!) USER MOD Set 2.2: A 44 SER OG : rot 140:sc= 1.04 USER MOD Set 3.1: A 17 SER OG : rot 93:sc= 0.337 USER MOD Set 3.2: A 20 GLN :FLIP amide:sc= -2.47! C(o=-2.7!,f=-2.1!) USER MOD Single : A 1 GLY N :NH3+ -118:sc= 0.103 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -22:sc= 0.609 USER MOD Single : A 14 ASN : amide:sc= -0.439 K(o=-0.44,f=-1.7!) USER MOD Single : A 19 GLN : amide:sc= -0.0099 K(o=-0.0099,f=-1) USER MOD Single : A 21 GLN : amide:sc= -2.32! C(o=-2.3!,f=-5.2!) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= -1.95 X(o=-1.9,f=-1.5) USER MOD Single : A 24 THR OG1 : rot 170:sc= 0 USER MOD Single : A 27 THR OG1 : rot 85:sc= 0.727 USER MOD Single : A 33 THR OG1 : rot 70:sc= 0.26 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) USER MOD Single : A 41 THR OG1 : rot -170:sc= 0.0386 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 30:sc= -1.21 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 28:sc= -0.32 USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.0545 USER MOD Single : A 66 ASN : amide:sc= 0.139 K(o=0.14,f=-5!) USER MOD Single : A 67 THR OG1 : rot 77:sc= 0.0792 USER MOD Single : A 69 THR OG1 : rot 96:sc= 0.772 USER MOD Single : A 70 HIS : no HD1:sc=-0.00182 X(o=-0.0018,f=0) USER MOD Single : A 71 ASN : amide:sc= -1.5! C(o=-1.5!,f=-2.7!) USER MOD Single : A 72 THR OG1 : rot -65:sc= 0.193 USER MOD Single : A 79 THR OG1 : rot 7:sc= 0.984 USER MOD Single : A 84 HIS : no HD1:sc= -0.927 K(o=-0.93,f=-1.5) USER MOD Single : A 86 THR OG1 : rot 180:sc= 0.682 USER MOD Single : A 88 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 91 THR OG1 : rot 90:sc= 0.933 USER MOD Single : A 92 GLN : amide:sc= 0 K(o=0,f=-1.9!) USER MOD Single : A 93 HIS : no HE2:sc= -0.883 K(o=-0.88,f=-1.6) USER MOD Single : A 95 HIS : no HD1:sc= -0.253 K(o=-0.25,f=-3.6!) USER MOD Single : A 96 THR OG1 : rot 180:sc= 0 USER MOD Single : A 101 SER OG : rot 180:sc= -0.294 USER MOD Single : A 102 HIS : no HD1:sc= -0.598 X(o=-0.6,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.194 -6.087 -17.532 1.00 4.47 N ATOM 2 CA GLY A 1 7.503 -6.438 -16.127 1.00 3.97 C ATOM 3 C GLY A 1 8.875 -5.954 -15.719 1.00 3.37 C ATOM 4 O GLY A 1 9.632 -5.448 -16.550 1.00 3.50 O ATOM 0 H1 GLY A 1 6.367 -5.457 -17.559 1.00 4.47 H new ATOM 0 H2 GLY A 1 8.011 -5.604 -17.957 1.00 4.47 H new ATOM 0 H3 GLY A 1 6.986 -6.953 -18.069 1.00 4.47 H new ATOM 0 HA2 GLY A 1 6.752 -6.000 -15.469 1.00 3.97 H new ATOM 0 HA3 GLY A 1 7.446 -7.519 -16.001 1.00 3.97 H new ATOM 10 N ALA A 2 9.201 -6.107 -14.448 1.00 3.02 N ATOM 11 CA ALA A 2 10.479 -5.658 -13.925 1.00 2.58 C ATOM 12 C ALA A 2 11.074 -6.711 -13.009 1.00 2.13 C ATOM 13 O ALA A 2 10.345 -7.498 -12.403 1.00 2.41 O ATOM 14 CB ALA A 2 10.309 -4.347 -13.174 1.00 2.87 C ATOM 0 H ALA A 2 8.593 -6.542 -13.754 1.00 3.02 H new ATOM 0 HA ALA A 2 11.159 -5.498 -14.762 1.00 2.58 H new ATOM 0 HB1 ALA A 2 11.275 -4.021 -12.787 1.00 2.87 H new ATOM 0 HB2 ALA A 2 9.915 -3.589 -13.850 1.00 2.87 H new ATOM 0 HB3 ALA A 2 9.615 -4.490 -12.345 1.00 2.87 H new ATOM 20 N ALA A 3 12.395 -6.730 -12.915 1.00 1.91 N ATOM 21 CA ALA A 3 13.081 -7.661 -12.034 1.00 1.62 C ATOM 22 C ALA A 3 13.034 -7.157 -10.600 1.00 1.42 C ATOM 23 O ALA A 3 13.943 -6.456 -10.152 1.00 1.97 O ATOM 24 CB ALA A 3 14.519 -7.864 -12.485 1.00 1.64 C ATOM 0 H ALA A 3 13.013 -6.110 -13.439 1.00 1.91 H new ATOM 0 HA ALA A 3 12.572 -8.624 -12.080 1.00 1.62 H new ATOM 0 HB1 ALA A 3 15.016 -8.564 -11.813 1.00 1.64 H new ATOM 0 HB2 ALA A 3 14.529 -8.265 -13.499 1.00 1.64 H new ATOM 0 HB3 ALA A 3 15.044 -6.909 -12.467 1.00 1.64 H new ATOM 30 N SER A 4 11.957 -7.507 -9.899 1.00 0.96 N ATOM 31 CA SER A 4 11.732 -7.082 -8.523 1.00 0.76 C ATOM 32 C SER A 4 11.436 -5.588 -8.460 1.00 0.67 C ATOM 33 O SER A 4 12.318 -4.753 -8.653 1.00 0.72 O ATOM 34 CB SER A 4 12.931 -7.427 -7.628 1.00 0.82 C ATOM 35 OG SER A 4 12.677 -7.090 -6.274 1.00 1.73 O ATOM 0 H SER A 4 11.214 -8.096 -10.274 1.00 0.96 H new ATOM 0 HA SER A 4 10.864 -7.625 -8.149 1.00 0.76 H new ATOM 0 HB2 SER A 4 13.150 -8.492 -7.705 1.00 0.82 H new ATOM 0 HB3 SER A 4 13.815 -6.893 -7.978 1.00 0.82 H new ATOM 0 HG SER A 4 13.457 -7.322 -5.727 1.00 1.73 H new ATOM 41 N ALA A 5 10.186 -5.245 -8.206 1.00 0.62 N ATOM 42 CA ALA A 5 9.822 -3.855 -8.007 1.00 0.56 C ATOM 43 C ALA A 5 10.029 -3.456 -6.551 1.00 0.49 C ATOM 44 O ALA A 5 9.792 -2.315 -6.173 1.00 0.45 O ATOM 45 CB ALA A 5 8.390 -3.604 -8.442 1.00 0.59 C ATOM 0 H ALA A 5 9.411 -5.905 -8.133 1.00 0.62 H new ATOM 0 HA ALA A 5 10.471 -3.236 -8.627 1.00 0.56 H new ATOM 0 HB1 ALA A 5 8.140 -2.555 -8.283 1.00 0.59 H new ATOM 0 HB2 ALA A 5 8.283 -3.847 -9.499 1.00 0.59 H new ATOM 0 HB3 ALA A 5 7.717 -4.230 -7.856 1.00 0.59 H new ATOM 51 N ALA A 6 10.508 -4.395 -5.744 1.00 0.50 N ATOM 52 CA ALA A 6 10.822 -4.116 -4.346 1.00 0.46 C ATOM 53 C ALA A 6 12.155 -3.409 -4.260 1.00 0.48 C ATOM 54 O ALA A 6 12.462 -2.730 -3.283 1.00 0.56 O ATOM 55 CB ALA A 6 10.856 -5.403 -3.543 1.00 0.51 C ATOM 0 H ALA A 6 10.688 -5.357 -6.033 1.00 0.50 H new ATOM 0 HA ALA A 6 10.047 -3.473 -3.928 1.00 0.46 H new ATOM 0 HB1 ALA A 6 11.091 -5.177 -2.503 1.00 0.51 H new ATOM 0 HB2 ALA A 6 9.883 -5.891 -3.597 1.00 0.51 H new ATOM 0 HB3 ALA A 6 11.618 -6.067 -3.951 1.00 0.51 H new ATOM 61 N THR A 7 12.922 -3.541 -5.322 1.00 0.52 N ATOM 62 CA THR A 7 14.192 -2.867 -5.417 1.00 0.52 C ATOM 63 C THR A 7 14.019 -1.630 -6.288 1.00 0.50 C ATOM 64 O THR A 7 14.961 -0.882 -6.540 1.00 0.51 O ATOM 65 CB THR A 7 15.302 -3.793 -5.956 1.00 0.61 C ATOM 66 OG1 THR A 7 16.555 -3.101 -6.010 1.00 0.64 O ATOM 67 CG2 THR A 7 14.959 -4.338 -7.332 1.00 0.69 C ATOM 0 H THR A 7 12.683 -4.112 -6.133 1.00 0.52 H new ATOM 0 HA THR A 7 14.513 -2.569 -4.419 1.00 0.52 H new ATOM 0 HB THR A 7 15.384 -4.634 -5.267 1.00 0.61 H new ATOM 0 HG1 THR A 7 16.394 -2.135 -6.045 1.00 0.64 H new ATOM 0 HG21 THR A 7 15.765 -4.986 -7.678 1.00 0.69 H new ATOM 0 HG22 THR A 7 14.032 -4.909 -7.276 1.00 0.69 H new ATOM 0 HG23 THR A 7 14.834 -3.510 -8.030 1.00 0.69 H new ATOM 75 N ASP A 8 12.781 -1.408 -6.725 1.00 0.49 N ATOM 76 CA ASP A 8 12.415 -0.191 -7.427 1.00 0.48 C ATOM 77 C ASP A 8 11.671 0.703 -6.479 1.00 0.40 C ATOM 78 O ASP A 8 11.788 1.922 -6.519 1.00 0.40 O ATOM 79 CB ASP A 8 11.491 -0.476 -8.593 1.00 0.54 C ATOM 80 CG ASP A 8 12.160 -0.289 -9.934 1.00 0.64 C ATOM 81 OD1 ASP A 8 12.892 -1.203 -10.365 1.00 0.75 O ATOM 82 OD2 ASP A 8 11.960 0.769 -10.568 1.00 0.73 O ATOM 0 H ASP A 8 12.011 -2.066 -6.601 1.00 0.49 H new ATOM 0 HA ASP A 8 13.330 0.271 -7.797 1.00 0.48 H new ATOM 0 HB2 ASP A 8 11.123 -1.499 -8.516 1.00 0.54 H new ATOM 0 HB3 ASP A 8 10.623 0.181 -8.531 1.00 0.54 H new ATOM 87 N LEU A 9 10.893 0.077 -5.625 1.00 0.36 N ATOM 88 CA LEU A 9 10.129 0.801 -4.649 1.00 0.30 C ATOM 89 C LEU A 9 11.065 1.426 -3.657 1.00 0.28 C ATOM 90 O LEU A 9 11.075 2.638 -3.450 1.00 0.26 O ATOM 91 CB LEU A 9 9.202 -0.110 -3.883 1.00 0.29 C ATOM 92 CG LEU A 9 8.584 0.577 -2.678 1.00 0.25 C ATOM 93 CD1 LEU A 9 7.563 1.609 -3.124 1.00 0.24 C ATOM 94 CD2 LEU A 9 8.005 -0.447 -1.730 1.00 0.26 C ATOM 0 H LEU A 9 10.776 -0.936 -5.591 1.00 0.36 H new ATOM 0 HA LEU A 9 9.542 1.551 -5.179 1.00 0.30 H new ATOM 0 HB2 LEU A 9 8.410 -0.459 -4.545 1.00 0.29 H new ATOM 0 HB3 LEU A 9 9.753 -0.991 -3.553 1.00 0.29 H new ATOM 0 HG LEU A 9 9.358 1.115 -2.130 1.00 0.25 H new ATOM 0 HD11 LEU A 9 7.129 2.093 -2.249 1.00 0.24 H new ATOM 0 HD12 LEU A 9 8.051 2.358 -3.748 1.00 0.24 H new ATOM 0 HD13 LEU A 9 6.775 1.118 -3.696 1.00 0.24 H new ATOM 0 HD21 LEU A 9 7.565 0.060 -0.871 1.00 0.26 H new ATOM 0 HD22 LEU A 9 7.236 -1.024 -2.243 1.00 0.26 H new ATOM 0 HD23 LEU A 9 8.795 -1.117 -1.391 1.00 0.26 H new ATOM 106 N ALA A 10 11.857 0.560 -3.053 1.00 0.31 N ATOM 107 CA ALA A 10 12.895 0.978 -2.127 1.00 0.32 C ATOM 108 C ALA A 10 13.902 1.880 -2.824 1.00 0.35 C ATOM 109 O ALA A 10 14.761 2.456 -2.184 1.00 0.39 O ATOM 110 CB ALA A 10 13.573 -0.234 -1.513 1.00 0.42 C ATOM 0 H ALA A 10 11.800 -0.449 -3.189 1.00 0.31 H new ATOM 0 HA ALA A 10 12.436 1.552 -1.322 1.00 0.32 H new ATOM 0 HB1 ALA A 10 14.349 0.095 -0.821 1.00 0.42 H new ATOM 0 HB2 ALA A 10 12.836 -0.830 -0.975 1.00 0.42 H new ATOM 0 HB3 ALA A 10 14.022 -0.838 -2.301 1.00 0.42 H new ATOM 116 N ALA A 11 13.752 2.040 -4.132 1.00 0.36 N ATOM 117 CA ALA A 11 14.576 2.955 -4.887 1.00 0.41 C ATOM 118 C ALA A 11 14.052 4.371 -4.709 1.00 0.39 C ATOM 119 O ALA A 11 14.831 5.315 -4.596 1.00 0.44 O ATOM 120 CB ALA A 11 14.591 2.573 -6.348 1.00 0.51 C ATOM 0 H ALA A 11 13.059 1.540 -4.690 1.00 0.36 H new ATOM 0 HA ALA A 11 15.600 2.904 -4.516 1.00 0.41 H new ATOM 0 HB1 ALA A 11 15.217 3.274 -6.901 1.00 0.51 H new ATOM 0 HB2 ALA A 11 14.992 1.565 -6.456 1.00 0.51 H new ATOM 0 HB3 ALA A 11 13.575 2.604 -6.743 1.00 0.51 H new ATOM 126 N ARG A 12 12.721 4.520 -4.670 1.00 0.36 N ATOM 127 CA ARG A 12 12.103 5.806 -4.371 1.00 0.41 C ATOM 128 C ARG A 12 12.386 6.199 -2.933 1.00 0.34 C ATOM 129 O ARG A 12 12.448 7.376 -2.590 1.00 0.38 O ATOM 130 CB ARG A 12 10.589 5.713 -4.538 1.00 0.54 C ATOM 131 CG ARG A 12 10.084 5.770 -5.954 1.00 0.68 C ATOM 132 CD ARG A 12 10.310 4.463 -6.662 1.00 0.64 C ATOM 133 NE ARG A 12 9.504 4.355 -7.881 1.00 1.29 N ATOM 134 CZ ARG A 12 9.827 3.606 -8.938 1.00 1.49 C ATOM 135 NH1 ARG A 12 10.938 2.886 -8.937 1.00 1.30 N ATOM 136 NH2 ARG A 12 9.032 3.584 -9.999 1.00 2.35 N ATOM 0 H ARG A 12 12.058 3.764 -4.842 1.00 0.36 H new ATOM 0 HA ARG A 12 12.516 6.546 -5.056 1.00 0.41 H new ATOM 0 HB2 ARG A 12 10.249 4.780 -4.088 1.00 0.54 H new ATOM 0 HB3 ARG A 12 10.129 6.525 -3.975 1.00 0.54 H new ATOM 0 HG2 ARG A 12 9.020 6.008 -5.955 1.00 0.68 H new ATOM 0 HG3 ARG A 12 10.591 6.571 -6.492 1.00 0.68 H new ATOM 0 HD2 ARG A 12 11.366 4.365 -6.915 1.00 0.64 H new ATOM 0 HD3 ARG A 12 10.065 3.640 -5.991 1.00 0.64 H new ATOM 0 HE ARG A 12 8.636 4.889 -7.925 1.00 1.29 H new ATOM 0 HH11 ARG A 12 11.555 2.901 -8.125 1.00 1.30 H new ATOM 0 HH12 ARG A 12 11.177 2.316 -9.749 1.00 1.30 H new ATOM 0 HH21 ARG A 12 8.176 4.139 -10.006 1.00 2.35 H new ATOM 0 HH22 ARG A 12 9.277 3.013 -10.808 1.00 2.35 H new ATOM 150 N LEU A 13 12.532 5.184 -2.107 1.00 0.29 N ATOM 151 CA LEU A 13 12.658 5.360 -0.669 1.00 0.28 C ATOM 152 C LEU A 13 14.090 5.653 -0.302 1.00 0.31 C ATOM 153 O LEU A 13 14.384 6.536 0.497 1.00 0.33 O ATOM 154 CB LEU A 13 12.187 4.097 0.044 1.00 0.27 C ATOM 155 CG LEU A 13 10.669 3.946 0.231 1.00 0.27 C ATOM 156 CD1 LEU A 13 9.913 4.277 -1.034 1.00 0.74 C ATOM 157 CD2 LEU A 13 10.331 2.545 0.695 1.00 0.70 C ATOM 0 H LEU A 13 12.567 4.211 -2.411 1.00 0.29 H new ATOM 0 HA LEU A 13 12.039 6.202 -0.359 1.00 0.28 H new ATOM 0 HB2 LEU A 13 12.550 3.234 -0.514 1.00 0.27 H new ATOM 0 HB3 LEU A 13 12.658 4.063 1.027 1.00 0.27 H new ATOM 0 HG LEU A 13 10.360 4.658 0.996 1.00 0.27 H new ATOM 0 HD11 LEU A 13 8.844 4.158 -0.860 1.00 0.74 H new ATOM 0 HD12 LEU A 13 10.121 5.307 -1.323 1.00 0.74 H new ATOM 0 HD13 LEU A 13 10.228 3.605 -1.832 1.00 0.74 H new ATOM 0 HD21 LEU A 13 9.252 2.454 0.823 1.00 0.70 H new ATOM 0 HD22 LEU A 13 10.670 1.824 -0.048 1.00 0.70 H new ATOM 0 HD23 LEU A 13 10.827 2.347 1.645 1.00 0.70 H new ATOM 169 N ASN A 14 14.965 4.877 -0.877 1.00 0.35 N ATOM 170 CA ASN A 14 16.395 5.072 -0.733 1.00 0.41 C ATOM 171 C ASN A 14 16.792 6.486 -1.121 1.00 0.43 C ATOM 172 O ASN A 14 16.494 6.947 -2.223 1.00 0.84 O ATOM 173 CB ASN A 14 17.111 4.048 -1.598 1.00 0.52 C ATOM 174 CG ASN A 14 17.401 2.762 -0.853 1.00 0.81 C ATOM 175 OD1 ASN A 14 17.595 2.763 0.364 1.00 1.39 O ATOM 176 ND2 ASN A 14 17.419 1.656 -1.576 1.00 0.65 N ATOM 0 H ASN A 14 14.712 4.083 -1.465 1.00 0.35 H new ATOM 0 HA ASN A 14 16.681 4.934 0.310 1.00 0.41 H new ATOM 0 HB2 ASN A 14 16.501 3.827 -2.474 1.00 0.52 H new ATOM 0 HB3 ASN A 14 18.047 4.474 -1.960 1.00 0.52 H new ATOM 0 HD21 ASN A 14 17.599 0.757 -1.129 1.00 0.65 H new ATOM 0 HD22 ASN A 14 17.253 1.701 -2.581 1.00 0.65 H new ATOM 183 N GLY A 15 17.457 7.167 -0.202 1.00 0.48 N ATOM 184 CA GLY A 15 17.780 8.562 -0.397 1.00 0.49 C ATOM 185 C GLY A 15 16.861 9.462 0.395 1.00 0.46 C ATOM 186 O GLY A 15 17.138 10.647 0.579 1.00 0.56 O ATOM 0 H GLY A 15 17.781 6.774 0.682 1.00 0.48 H new ATOM 0 HA2 GLY A 15 18.813 8.742 -0.098 1.00 0.49 H new ATOM 0 HA3 GLY A 15 17.707 8.808 -1.456 1.00 0.49 H new ATOM 190 N LEU A 16 15.761 8.894 0.865 1.00 0.38 N ATOM 191 CA LEU A 16 14.755 9.652 1.586 1.00 0.35 C ATOM 192 C LEU A 16 14.752 9.321 3.069 1.00 0.35 C ATOM 193 O LEU A 16 15.323 8.318 3.503 1.00 0.37 O ATOM 194 CB LEU A 16 13.364 9.385 1.002 1.00 0.32 C ATOM 195 CG LEU A 16 12.982 10.235 -0.203 1.00 0.35 C ATOM 196 CD1 LEU A 16 13.111 11.689 0.165 1.00 0.94 C ATOM 197 CD2 LEU A 16 13.847 9.909 -1.411 1.00 0.82 C ATOM 0 H LEU A 16 15.543 7.903 0.758 1.00 0.38 H new ATOM 0 HA LEU A 16 15.005 10.707 1.473 1.00 0.35 H new ATOM 0 HB2 LEU A 16 13.305 8.335 0.717 1.00 0.32 H new ATOM 0 HB3 LEU A 16 12.624 9.544 1.786 1.00 0.32 H new ATOM 0 HG LEU A 16 11.951 10.014 -0.478 1.00 0.35 H new ATOM 0 HD11 LEU A 16 12.840 12.306 -0.691 1.00 0.94 H new ATOM 0 HD12 LEU A 16 12.447 11.913 0.999 1.00 0.94 H new ATOM 0 HD13 LEU A 16 14.140 11.901 0.454 1.00 0.94 H new ATOM 0 HD21 LEU A 16 13.547 10.534 -2.252 1.00 0.82 H new ATOM 0 HD22 LEU A 16 14.893 10.100 -1.172 1.00 0.82 H new ATOM 0 HD23 LEU A 16 13.721 8.859 -1.676 1.00 0.82 H new ATOM 209 N SER A 17 14.104 10.188 3.833 1.00 0.35 N ATOM 210 CA SER A 17 13.898 9.979 5.256 1.00 0.37 C ATOM 211 C SER A 17 12.773 8.980 5.463 1.00 0.33 C ATOM 212 O SER A 17 11.939 8.819 4.578 1.00 0.31 O ATOM 213 CB SER A 17 13.542 11.306 5.920 1.00 0.39 C ATOM 214 OG SER A 17 14.479 12.315 5.580 1.00 1.08 O ATOM 0 H SER A 17 13.706 11.059 3.481 1.00 0.35 H new ATOM 0 HA SER A 17 14.812 9.589 5.704 1.00 0.37 H new ATOM 0 HB2 SER A 17 12.543 11.614 5.611 1.00 0.39 H new ATOM 0 HB3 SER A 17 13.516 11.179 7.002 1.00 0.39 H new ATOM 0 HG SER A 17 14.159 12.808 4.796 1.00 1.08 H new ATOM 220 N PRO A 18 12.733 8.301 6.613 1.00 0.36 N ATOM 221 CA PRO A 18 11.739 7.253 6.888 1.00 0.35 C ATOM 222 C PRO A 18 10.310 7.675 6.533 1.00 0.31 C ATOM 223 O PRO A 18 9.591 6.943 5.848 1.00 0.29 O ATOM 224 CB PRO A 18 11.899 7.032 8.390 1.00 0.39 C ATOM 225 CG PRO A 18 13.338 7.324 8.634 1.00 0.42 C ATOM 226 CD PRO A 18 13.657 8.489 7.749 1.00 0.45 C ATOM 0 HA PRO A 18 11.900 6.357 6.288 1.00 0.35 H new ATOM 0 HB2 PRO A 18 11.252 7.695 8.964 1.00 0.39 H new ATOM 0 HB3 PRO A 18 11.643 6.012 8.675 1.00 0.39 H new ATOM 0 HG2 PRO A 18 13.519 7.564 9.682 1.00 0.42 H new ATOM 0 HG3 PRO A 18 13.961 6.463 8.392 1.00 0.42 H new ATOM 0 HD2 PRO A 18 13.487 9.439 8.255 1.00 0.45 H new ATOM 0 HD3 PRO A 18 14.699 8.480 7.429 1.00 0.45 H new ATOM 234 N GLN A 19 9.930 8.871 6.958 1.00 0.32 N ATOM 235 CA GLN A 19 8.596 9.401 6.680 1.00 0.32 C ATOM 236 C GLN A 19 8.425 9.704 5.193 1.00 0.29 C ATOM 237 O GLN A 19 7.343 9.536 4.646 1.00 0.28 O ATOM 238 CB GLN A 19 8.324 10.653 7.497 1.00 0.36 C ATOM 239 CG GLN A 19 6.888 11.107 7.379 1.00 0.71 C ATOM 240 CD GLN A 19 6.655 12.497 7.932 1.00 1.28 C ATOM 241 OE1 GLN A 19 7.541 13.348 7.907 1.00 2.00 O ATOM 242 NE2 GLN A 19 5.455 12.735 8.432 1.00 2.04 N ATOM 0 H GLN A 19 10.526 9.497 7.499 1.00 0.32 H new ATOM 0 HA GLN A 19 7.875 8.635 6.965 1.00 0.32 H new ATOM 0 HB2 GLN A 19 8.558 10.460 8.544 1.00 0.36 H new ATOM 0 HB3 GLN A 19 8.985 11.453 7.165 1.00 0.36 H new ATOM 0 HG2 GLN A 19 6.592 11.086 6.330 1.00 0.71 H new ATOM 0 HG3 GLN A 19 6.246 10.401 7.906 1.00 0.71 H new ATOM 0 HE21 GLN A 19 4.748 12.000 8.433 1.00 2.04 H new ATOM 0 HE22 GLN A 19 5.236 13.654 8.817 1.00 2.04 H new ATOM 251 N GLN A 20 9.501 10.108 4.531 1.00 0.28 N ATOM 252 CA GLN A 20 9.442 10.405 3.102 1.00 0.27 C ATOM 253 C GLN A 20 9.334 9.110 2.319 1.00 0.24 C ATOM 254 O GLN A 20 8.581 9.006 1.346 1.00 0.23 O ATOM 255 CB GLN A 20 10.677 11.174 2.653 1.00 0.30 C ATOM 256 CG GLN A 20 10.733 12.580 3.220 1.00 0.37 C ATOM 257 CD GLN A 20 11.812 13.441 2.598 1.00 0.95 C ATOM 258 OE1 GLN A 20 12.993 13.442 3.196 1.00 1.78 O flip ATOM 259 NE2 GLN A 20 11.582 14.115 1.598 1.00 1.68 N flip ATOM 0 H GLN A 20 10.420 10.238 4.955 1.00 0.28 H new ATOM 0 HA GLN A 20 8.565 11.025 2.914 1.00 0.27 H new ATOM 0 HB2 GLN A 20 11.570 10.628 2.958 1.00 0.30 H new ATOM 0 HB3 GLN A 20 10.691 11.225 1.564 1.00 0.30 H new ATOM 0 HG2 GLN A 20 9.766 13.061 3.073 1.00 0.37 H new ATOM 0 HG3 GLN A 20 10.900 12.523 4.296 1.00 0.37 H new ATOM 0 HE21 GLN A 20 10.659 14.087 1.166 1.00 1.68 H new ATOM 0 HE22 GLN A 20 12.314 14.703 1.200 1.00 1.68 H new ATOM 268 N GLN A 21 10.109 8.129 2.761 1.00 0.24 N ATOM 269 CA GLN A 21 10.024 6.771 2.256 1.00 0.22 C ATOM 270 C GLN A 21 8.609 6.248 2.426 1.00 0.21 C ATOM 271 O GLN A 21 8.086 5.511 1.592 1.00 0.25 O ATOM 272 CB GLN A 21 10.997 5.882 3.038 1.00 0.25 C ATOM 273 CG GLN A 21 12.458 6.243 2.839 1.00 0.28 C ATOM 274 CD GLN A 21 13.382 5.486 3.780 1.00 0.35 C ATOM 275 OE1 GLN A 21 13.676 5.942 4.883 1.00 1.22 O ATOM 276 NE2 GLN A 21 13.845 4.323 3.355 1.00 1.06 N ATOM 0 H GLN A 21 10.817 8.257 3.484 1.00 0.24 H new ATOM 0 HA GLN A 21 10.284 6.759 1.198 1.00 0.22 H new ATOM 0 HB2 GLN A 21 10.759 5.946 4.100 1.00 0.25 H new ATOM 0 HB3 GLN A 21 10.846 4.845 2.739 1.00 0.25 H new ATOM 0 HG2 GLN A 21 12.743 6.032 1.808 1.00 0.28 H new ATOM 0 HG3 GLN A 21 12.588 7.314 2.993 1.00 0.28 H new ATOM 0 HE21 GLN A 21 13.580 3.975 2.434 1.00 1.06 H new ATOM 0 HE22 GLN A 21 14.467 3.774 3.949 1.00 1.06 H new ATOM 285 N GLN A 22 8.004 6.652 3.526 1.00 0.21 N ATOM 286 CA GLN A 22 6.651 6.286 3.851 1.00 0.21 C ATOM 287 C GLN A 22 5.698 6.931 2.872 1.00 0.18 C ATOM 288 O GLN A 22 4.903 6.258 2.241 1.00 0.17 O ATOM 289 CB GLN A 22 6.356 6.763 5.251 1.00 0.27 C ATOM 290 CG GLN A 22 5.445 5.867 6.030 1.00 0.46 C ATOM 291 CD GLN A 22 5.418 6.189 7.507 1.00 0.92 C ATOM 292 OE1 GLN A 22 6.179 5.625 8.291 1.00 1.56 O ATOM 293 NE2 GLN A 22 4.542 7.100 7.896 1.00 1.60 N ATOM 0 H GLN A 22 8.448 7.250 4.223 1.00 0.21 H new ATOM 0 HA GLN A 22 6.527 5.205 3.792 1.00 0.21 H new ATOM 0 HB2 GLN A 22 7.296 6.865 5.793 1.00 0.27 H new ATOM 0 HB3 GLN A 22 5.910 7.756 5.197 1.00 0.27 H new ATOM 0 HG2 GLN A 22 4.435 5.947 5.628 1.00 0.46 H new ATOM 0 HG3 GLN A 22 5.760 4.832 5.895 1.00 0.46 H new ATOM 0 HE21 GLN A 22 3.929 7.543 7.212 1.00 1.60 H new ATOM 0 HE22 GLN A 22 4.479 7.359 8.880 1.00 1.60 H new ATOM 302 N GLN A 23 5.817 8.244 2.768 1.00 0.19 N ATOM 303 CA GLN A 23 5.033 9.065 1.837 1.00 0.18 C ATOM 304 C GLN A 23 4.884 8.453 0.453 1.00 0.15 C ATOM 305 O GLN A 23 3.819 8.532 -0.140 1.00 0.15 O ATOM 306 CB GLN A 23 5.690 10.405 1.687 1.00 0.20 C ATOM 307 CG GLN A 23 5.635 11.230 2.951 1.00 0.24 C ATOM 308 CD GLN A 23 6.525 12.454 2.896 1.00 0.30 C ATOM 309 OE1 GLN A 23 7.030 12.912 3.920 1.00 1.05 O ATOM 310 NE2 GLN A 23 6.719 12.995 1.706 1.00 1.24 N ATOM 0 H GLN A 23 6.470 8.786 3.334 1.00 0.19 H new ATOM 0 HA GLN A 23 4.034 9.143 2.267 1.00 0.18 H new ATOM 0 HB2 GLN A 23 6.731 10.263 1.396 1.00 0.20 H new ATOM 0 HB3 GLN A 23 5.205 10.954 0.879 1.00 0.20 H new ATOM 0 HG2 GLN A 23 4.606 11.543 3.130 1.00 0.24 H new ATOM 0 HG3 GLN A 23 5.931 10.610 3.797 1.00 0.24 H new ATOM 0 HE21 GLN A 23 6.282 12.584 0.881 1.00 1.24 H new ATOM 0 HE22 GLN A 23 7.306 13.824 1.612 1.00 1.24 H new ATOM 319 N THR A 24 5.958 7.887 -0.073 1.00 0.15 N ATOM 320 CA THR A 24 5.919 7.232 -1.370 1.00 0.14 C ATOM 321 C THR A 24 4.879 6.116 -1.390 1.00 0.12 C ATOM 322 O THR A 24 4.084 6.017 -2.320 1.00 0.12 O ATOM 323 CB THR A 24 7.307 6.683 -1.709 1.00 0.16 C ATOM 324 OG1 THR A 24 8.166 7.754 -2.122 1.00 0.19 O ATOM 325 CG2 THR A 24 7.237 5.614 -2.789 1.00 0.17 C ATOM 0 H THR A 24 6.871 7.868 0.381 1.00 0.15 H new ATOM 0 HA THR A 24 5.630 7.965 -2.124 1.00 0.14 H new ATOM 0 HB THR A 24 7.716 6.218 -0.812 1.00 0.16 H new ATOM 0 HG1 THR A 24 9.089 7.429 -2.182 1.00 0.19 H new ATOM 0 HG21 THR A 24 8.241 5.247 -3.004 1.00 0.17 H new ATOM 0 HG22 THR A 24 6.615 4.788 -2.444 1.00 0.17 H new ATOM 0 HG23 THR A 24 6.805 6.040 -3.695 1.00 0.17 H new ATOM 333 N LEU A 25 4.852 5.315 -0.341 1.00 0.12 N ATOM 334 CA LEU A 25 3.834 4.285 -0.207 1.00 0.11 C ATOM 335 C LEU A 25 2.532 4.952 0.162 1.00 0.11 C ATOM 336 O LEU A 25 1.482 4.638 -0.359 1.00 0.10 O ATOM 337 CB LEU A 25 4.206 3.319 0.893 1.00 0.12 C ATOM 338 CG LEU A 25 5.507 2.566 0.705 1.00 0.14 C ATOM 339 CD1 LEU A 25 6.122 2.284 2.061 1.00 0.32 C ATOM 340 CD2 LEU A 25 5.255 1.273 -0.049 1.00 0.39 C ATOM 0 H LEU A 25 5.520 5.356 0.429 1.00 0.12 H new ATOM 0 HA LEU A 25 3.745 3.740 -1.147 1.00 0.11 H new ATOM 0 HB2 LEU A 25 4.262 3.872 1.831 1.00 0.12 H new ATOM 0 HB3 LEU A 25 3.401 2.592 0.998 1.00 0.12 H new ATOM 0 HG LEU A 25 6.200 3.171 0.121 1.00 0.14 H new ATOM 0 HD11 LEU A 25 7.059 1.742 1.930 1.00 0.32 H new ATOM 0 HD12 LEU A 25 6.316 3.225 2.575 1.00 0.32 H new ATOM 0 HD13 LEU A 25 5.434 1.682 2.654 1.00 0.32 H new ATOM 0 HD21 LEU A 25 6.196 0.739 -0.179 1.00 0.39 H new ATOM 0 HD22 LEU A 25 4.560 0.652 0.516 1.00 0.39 H new ATOM 0 HD23 LEU A 25 4.828 1.499 -1.026 1.00 0.39 H new ATOM 352 N ALA A 26 2.637 5.923 1.041 1.00 0.12 N ATOM 353 CA ALA A 26 1.499 6.690 1.512 1.00 0.13 C ATOM 354 C ALA A 26 0.920 7.566 0.400 1.00 0.13 C ATOM 355 O ALA A 26 0.018 8.375 0.616 1.00 0.16 O ATOM 356 CB ALA A 26 1.944 7.518 2.707 1.00 0.16 C ATOM 0 H ALA A 26 3.524 6.208 1.456 1.00 0.12 H new ATOM 0 HA ALA A 26 0.699 6.015 1.816 1.00 0.13 H new ATOM 0 HB1 ALA A 26 1.103 8.103 3.078 1.00 0.16 H new ATOM 0 HB2 ALA A 26 2.301 6.856 3.496 1.00 0.16 H new ATOM 0 HB3 ALA A 26 2.748 8.189 2.405 1.00 0.16 H new ATOM 362 N THR A 27 1.454 7.372 -0.787 1.00 0.12 N ATOM 363 CA THR A 27 0.998 8.022 -1.984 1.00 0.12 C ATOM 364 C THR A 27 0.591 6.960 -2.991 1.00 0.11 C ATOM 365 O THR A 27 -0.490 7.000 -3.558 1.00 0.11 O ATOM 366 CB THR A 27 2.124 8.891 -2.571 1.00 0.15 C ATOM 367 OG1 THR A 27 2.261 10.094 -1.811 1.00 0.20 O ATOM 368 CG2 THR A 27 1.892 9.202 -4.037 1.00 0.15 C ATOM 0 H THR A 27 2.239 6.739 -0.944 1.00 0.12 H new ATOM 0 HA THR A 27 0.146 8.662 -1.754 1.00 0.12 H new ATOM 0 HB THR A 27 3.053 8.324 -2.508 1.00 0.15 H new ATOM 0 HG1 THR A 27 2.836 9.927 -1.035 1.00 0.20 H new ATOM 0 HG21 THR A 27 2.710 9.817 -4.412 1.00 0.15 H new ATOM 0 HG22 THR A 27 1.848 8.272 -4.604 1.00 0.15 H new ATOM 0 HG23 THR A 27 0.951 9.741 -4.150 1.00 0.15 H new ATOM 376 N LEU A 28 1.478 5.993 -3.158 1.00 0.09 N ATOM 377 CA LEU A 28 1.295 4.894 -4.071 1.00 0.09 C ATOM 378 C LEU A 28 0.202 3.962 -3.606 1.00 0.08 C ATOM 379 O LEU A 28 -0.625 3.516 -4.385 1.00 0.08 O ATOM 380 CB LEU A 28 2.585 4.110 -4.177 1.00 0.10 C ATOM 381 CG LEU A 28 2.377 2.652 -4.550 1.00 0.11 C ATOM 382 CD1 LEU A 28 2.442 2.447 -6.049 1.00 0.42 C ATOM 383 CD2 LEU A 28 3.350 1.763 -3.806 1.00 0.49 C ATOM 0 H LEU A 28 2.361 5.956 -2.649 1.00 0.09 H new ATOM 0 HA LEU A 28 1.011 5.307 -5.039 1.00 0.09 H new ATOM 0 HB2 LEU A 28 3.227 4.580 -4.922 1.00 0.10 H new ATOM 0 HB3 LEU A 28 3.112 4.162 -3.224 1.00 0.10 H new ATOM 0 HG LEU A 28 1.372 2.363 -4.241 1.00 0.11 H new ATOM 0 HD11 LEU A 28 2.289 1.393 -6.279 1.00 0.42 H new ATOM 0 HD12 LEU A 28 1.665 3.040 -6.531 1.00 0.42 H new ATOM 0 HD13 LEU A 28 3.419 2.761 -6.417 1.00 0.42 H new ATOM 0 HD21 LEU A 28 3.183 0.724 -4.089 1.00 0.49 H new ATOM 0 HD22 LEU A 28 4.371 2.048 -4.060 1.00 0.49 H new ATOM 0 HD23 LEU A 28 3.198 1.876 -2.733 1.00 0.49 H new ATOM 395 N VAL A 29 0.225 3.665 -2.330 1.00 0.08 N ATOM 396 CA VAL A 29 -0.738 2.764 -1.733 1.00 0.09 C ATOM 397 C VAL A 29 -2.114 3.384 -1.788 1.00 0.08 C ATOM 398 O VAL A 29 -3.130 2.709 -1.973 1.00 0.09 O ATOM 399 CB VAL A 29 -0.368 2.443 -0.274 1.00 0.10 C ATOM 400 CG1 VAL A 29 -1.516 1.748 0.438 1.00 0.11 C ATOM 401 CG2 VAL A 29 0.891 1.595 -0.237 1.00 0.10 C ATOM 0 H VAL A 29 0.910 4.039 -1.674 1.00 0.08 H new ATOM 0 HA VAL A 29 -0.732 1.832 -2.298 1.00 0.09 H new ATOM 0 HB VAL A 29 -0.175 3.378 0.253 1.00 0.10 H new ATOM 0 HG11 VAL A 29 -1.229 1.532 1.467 1.00 0.11 H new ATOM 0 HG12 VAL A 29 -2.392 2.396 0.434 1.00 0.11 H new ATOM 0 HG13 VAL A 29 -1.752 0.816 -0.076 1.00 0.11 H new ATOM 0 HG21 VAL A 29 1.148 1.371 0.798 1.00 0.10 H new ATOM 0 HG22 VAL A 29 0.719 0.664 -0.778 1.00 0.10 H new ATOM 0 HG23 VAL A 29 1.711 2.140 -0.705 1.00 0.10 H new ATOM 411 N ALA A 30 -2.131 4.686 -1.655 1.00 0.08 N ATOM 412 CA ALA A 30 -3.354 5.433 -1.750 1.00 0.08 C ATOM 413 C ALA A 30 -3.740 5.602 -3.198 1.00 0.09 C ATOM 414 O ALA A 30 -4.905 5.672 -3.527 1.00 0.10 O ATOM 415 CB ALA A 30 -3.176 6.770 -1.092 1.00 0.08 C ATOM 0 H ALA A 30 -1.302 5.253 -1.479 1.00 0.08 H new ATOM 0 HA ALA A 30 -4.152 4.893 -1.241 1.00 0.08 H new ATOM 0 HB1 ALA A 30 -4.104 7.337 -1.164 1.00 0.08 H new ATOM 0 HB2 ALA A 30 -2.918 6.628 -0.043 1.00 0.08 H new ATOM 0 HB3 ALA A 30 -2.376 7.318 -1.591 1.00 0.08 H new ATOM 421 N ALA A 31 -2.737 5.683 -4.047 1.00 0.08 N ATOM 422 CA ALA A 31 -2.929 5.716 -5.486 1.00 0.09 C ATOM 423 C ALA A 31 -3.527 4.396 -5.927 1.00 0.09 C ATOM 424 O ALA A 31 -4.378 4.332 -6.816 1.00 0.11 O ATOM 425 CB ALA A 31 -1.593 5.972 -6.163 1.00 0.10 C ATOM 0 H ALA A 31 -1.760 5.728 -3.759 1.00 0.08 H new ATOM 0 HA ALA A 31 -3.611 6.518 -5.767 1.00 0.09 H new ATOM 0 HB1 ALA A 31 -1.732 5.998 -7.244 1.00 0.10 H new ATOM 0 HB2 ALA A 31 -1.191 6.928 -5.826 1.00 0.10 H new ATOM 0 HB3 ALA A 31 -0.896 5.175 -5.906 1.00 0.10 H new ATOM 431 N ALA A 32 -3.056 3.351 -5.282 1.00 0.09 N ATOM 432 CA ALA A 32 -3.595 2.018 -5.422 1.00 0.10 C ATOM 433 C ALA A 32 -5.054 1.968 -4.984 1.00 0.09 C ATOM 434 O ALA A 32 -5.906 1.435 -5.695 1.00 0.10 O ATOM 435 CB ALA A 32 -2.761 1.075 -4.586 1.00 0.12 C ATOM 0 H ALA A 32 -2.271 3.407 -4.633 1.00 0.09 H new ATOM 0 HA ALA A 32 -3.559 1.721 -6.470 1.00 0.10 H new ATOM 0 HB1 ALA A 32 -3.153 0.062 -4.679 1.00 0.12 H new ATOM 0 HB2 ALA A 32 -1.728 1.097 -4.933 1.00 0.12 H new ATOM 0 HB3 ALA A 32 -2.799 1.384 -3.541 1.00 0.12 H new ATOM 441 N THR A 33 -5.351 2.541 -3.822 1.00 0.08 N ATOM 442 CA THR A 33 -6.715 2.535 -3.323 1.00 0.07 C ATOM 443 C THR A 33 -7.547 3.586 -4.059 1.00 0.08 C ATOM 444 O THR A 33 -8.775 3.548 -4.076 1.00 0.10 O ATOM 445 CB THR A 33 -6.757 2.795 -1.807 1.00 0.08 C ATOM 446 OG1 THR A 33 -5.763 1.998 -1.147 1.00 0.09 O ATOM 447 CG2 THR A 33 -8.130 2.460 -1.246 1.00 0.09 C ATOM 0 H THR A 33 -4.674 3.008 -3.218 1.00 0.08 H new ATOM 0 HA THR A 33 -7.137 1.547 -3.507 1.00 0.07 H new ATOM 0 HB THR A 33 -6.552 3.851 -1.632 1.00 0.08 H new ATOM 0 HG1 THR A 33 -4.871 2.339 -1.368 1.00 0.09 H new ATOM 0 HG21 THR A 33 -8.141 2.650 -0.173 1.00 0.09 H new ATOM 0 HG22 THR A 33 -8.883 3.081 -1.732 1.00 0.09 H new ATOM 0 HG23 THR A 33 -8.352 1.409 -1.431 1.00 0.09 H new ATOM 455 N ALA A 34 -6.869 4.523 -4.685 1.00 0.08 N ATOM 456 CA ALA A 34 -7.527 5.493 -5.527 1.00 0.09 C ATOM 457 C ALA A 34 -8.023 4.809 -6.790 1.00 0.11 C ATOM 458 O ALA A 34 -9.002 5.229 -7.400 1.00 0.20 O ATOM 459 CB ALA A 34 -6.580 6.635 -5.850 1.00 0.10 C ATOM 0 H ALA A 34 -5.857 4.632 -4.625 1.00 0.08 H new ATOM 0 HA ALA A 34 -8.385 5.914 -5.003 1.00 0.09 H new ATOM 0 HB1 ALA A 34 -7.088 7.360 -6.486 1.00 0.10 H new ATOM 0 HB2 ALA A 34 -6.266 7.120 -4.926 1.00 0.10 H new ATOM 0 HB3 ALA A 34 -5.705 6.246 -6.371 1.00 0.10 H new ATOM 465 N THR A 35 -7.356 3.721 -7.142 1.00 0.11 N ATOM 466 CA THR A 35 -7.736 2.909 -8.266 1.00 0.12 C ATOM 467 C THR A 35 -8.930 2.028 -7.908 1.00 0.11 C ATOM 468 O THR A 35 -9.937 2.012 -8.618 1.00 0.14 O ATOM 469 CB THR A 35 -6.547 2.031 -8.705 1.00 0.16 C ATOM 470 OG1 THR A 35 -5.792 2.691 -9.730 1.00 0.22 O ATOM 471 CG2 THR A 35 -7.023 0.672 -9.176 1.00 0.17 C ATOM 0 H THR A 35 -6.531 3.382 -6.646 1.00 0.11 H new ATOM 0 HA THR A 35 -8.021 3.564 -9.089 1.00 0.12 H new ATOM 0 HB THR A 35 -5.897 1.877 -7.844 1.00 0.16 H new ATOM 0 HG1 THR A 35 -5.039 2.124 -9.998 1.00 0.22 H new ATOM 0 HG21 THR A 35 -6.166 0.072 -9.480 1.00 0.17 H new ATOM 0 HG22 THR A 35 -7.549 0.169 -8.364 1.00 0.17 H new ATOM 0 HG23 THR A 35 -7.698 0.796 -10.023 1.00 0.17 H new ATOM 479 N VAL A 36 -8.815 1.322 -6.784 1.00 0.10 N ATOM 480 CA VAL A 36 -9.815 0.343 -6.378 1.00 0.11 C ATOM 481 C VAL A 36 -11.206 0.958 -6.270 1.00 0.13 C ATOM 482 O VAL A 36 -12.208 0.301 -6.552 1.00 0.17 O ATOM 483 CB VAL A 36 -9.446 -0.325 -5.034 1.00 0.09 C ATOM 484 CG1 VAL A 36 -8.246 -1.232 -5.166 1.00 0.18 C ATOM 485 CG2 VAL A 36 -9.213 0.694 -3.961 1.00 0.16 C ATOM 0 H VAL A 36 -8.032 1.413 -6.136 1.00 0.10 H new ATOM 0 HA VAL A 36 -9.830 -0.416 -7.160 1.00 0.11 H new ATOM 0 HB VAL A 36 -10.299 -0.939 -4.745 1.00 0.09 H new ATOM 0 HG11 VAL A 36 -8.021 -1.681 -4.199 1.00 0.18 H new ATOM 0 HG12 VAL A 36 -8.462 -2.018 -5.889 1.00 0.18 H new ATOM 0 HG13 VAL A 36 -7.388 -0.653 -5.506 1.00 0.18 H new ATOM 0 HG21 VAL A 36 -8.956 0.189 -3.030 1.00 0.16 H new ATOM 0 HG22 VAL A 36 -8.395 1.352 -4.255 1.00 0.16 H new ATOM 0 HG23 VAL A 36 -10.118 1.283 -3.816 1.00 0.16 H new ATOM 495 N LEU A 37 -11.268 2.225 -5.888 1.00 0.12 N ATOM 496 CA LEU A 37 -12.549 2.881 -5.653 1.00 0.16 C ATOM 497 C LEU A 37 -12.953 3.778 -6.815 1.00 0.25 C ATOM 498 O LEU A 37 -14.048 4.340 -6.819 1.00 0.65 O ATOM 499 CB LEU A 37 -12.465 3.722 -4.391 1.00 0.15 C ATOM 500 CG LEU A 37 -11.687 3.081 -3.256 1.00 0.13 C ATOM 501 CD1 LEU A 37 -11.384 4.112 -2.194 1.00 0.18 C ATOM 502 CD2 LEU A 37 -12.457 1.907 -2.683 1.00 0.15 C ATOM 0 H LEU A 37 -10.452 2.818 -5.734 1.00 0.12 H new ATOM 0 HA LEU A 37 -13.302 2.100 -5.548 1.00 0.16 H new ATOM 0 HB2 LEU A 37 -12.002 4.678 -4.637 1.00 0.15 H new ATOM 0 HB3 LEU A 37 -13.476 3.937 -4.045 1.00 0.15 H new ATOM 0 HG LEU A 37 -10.741 2.700 -3.640 1.00 0.13 H new ATOM 0 HD11 LEU A 37 -10.826 3.645 -1.383 1.00 0.18 H new ATOM 0 HD12 LEU A 37 -10.790 4.917 -2.627 1.00 0.18 H new ATOM 0 HD13 LEU A 37 -12.317 4.519 -1.805 1.00 0.18 H new ATOM 0 HD21 LEU A 37 -11.885 1.459 -1.870 1.00 0.15 H new ATOM 0 HD22 LEU A 37 -13.418 2.253 -2.303 1.00 0.15 H new ATOM 0 HD23 LEU A 37 -12.622 1.164 -3.463 1.00 0.15 H new ATOM 514 N GLY A 38 -12.075 3.899 -7.801 1.00 0.43 N ATOM 515 CA GLY A 38 -12.313 4.817 -8.898 1.00 0.49 C ATOM 516 C GLY A 38 -12.305 6.272 -8.462 1.00 0.51 C ATOM 517 O GLY A 38 -13.220 7.023 -8.780 1.00 0.62 O ATOM 0 H GLY A 38 -11.201 3.377 -7.861 1.00 0.43 H new ATOM 0 HA2 GLY A 38 -11.550 4.668 -9.662 1.00 0.49 H new ATOM 0 HA3 GLY A 38 -13.274 4.586 -9.357 1.00 0.49 H new ATOM 521 N HIS A 39 -11.273 6.667 -7.727 1.00 0.57 N ATOM 522 CA HIS A 39 -11.121 8.057 -7.294 1.00 0.68 C ATOM 523 C HIS A 39 -9.925 8.700 -7.986 1.00 0.82 C ATOM 524 O HIS A 39 -9.891 9.915 -8.185 1.00 1.81 O ATOM 525 CB HIS A 39 -10.947 8.153 -5.774 1.00 0.65 C ATOM 526 CG HIS A 39 -12.224 8.038 -4.994 1.00 0.73 C ATOM 527 ND1 HIS A 39 -12.553 8.888 -3.958 1.00 1.09 N ATOM 528 CD2 HIS A 39 -13.244 7.150 -5.083 1.00 0.67 C ATOM 529 CE1 HIS A 39 -13.715 8.526 -3.445 1.00 1.15 C ATOM 530 NE2 HIS A 39 -14.154 7.476 -4.112 1.00 0.88 N ATOM 0 H HIS A 39 -10.526 6.046 -7.416 1.00 0.57 H new ATOM 0 HA HIS A 39 -12.031 8.590 -7.571 1.00 0.68 H new ATOM 0 HB2 HIS A 39 -10.265 7.367 -5.449 1.00 0.65 H new ATOM 0 HB3 HIS A 39 -10.474 9.105 -5.534 1.00 0.65 H new ATOM 0 HD1 HIS A 39 -11.987 9.674 -3.638 1.00 1.09 H new ATOM 0 HD2 HIS A 39 -13.325 6.336 -5.789 1.00 0.67 H new ATOM 0 HE1 HIS A 39 -14.220 9.007 -2.620 1.00 1.15 H new ATOM 539 N HIS A 40 -8.951 7.860 -8.342 1.00 0.53 N ATOM 540 CA HIS A 40 -7.701 8.274 -8.995 1.00 0.48 C ATOM 541 C HIS A 40 -6.792 9.076 -8.060 1.00 0.45 C ATOM 542 O HIS A 40 -5.585 8.839 -8.016 1.00 0.59 O ATOM 543 CB HIS A 40 -7.962 9.059 -10.287 1.00 0.58 C ATOM 544 CG HIS A 40 -6.704 9.429 -11.018 1.00 0.73 C ATOM 545 ND1 HIS A 40 -6.527 10.637 -11.655 1.00 1.35 N ATOM 546 CD2 HIS A 40 -5.553 8.736 -11.207 1.00 0.62 C ATOM 547 CE1 HIS A 40 -5.326 10.671 -12.204 1.00 1.46 C ATOM 548 NE2 HIS A 40 -4.715 9.530 -11.948 1.00 0.94 N ATOM 0 H HIS A 40 -9.007 6.854 -8.183 1.00 0.53 H new ATOM 0 HA HIS A 40 -7.179 7.353 -9.255 1.00 0.48 H new ATOM 0 HB2 HIS A 40 -8.595 8.464 -10.945 1.00 0.58 H new ATOM 0 HB3 HIS A 40 -8.516 9.967 -10.047 1.00 0.58 H new ATOM 0 HD2 HIS A 40 -5.337 7.743 -10.842 1.00 0.62 H new ATOM 0 HE1 HIS A 40 -4.913 11.495 -12.768 1.00 1.46 H new ATOM 0 HE2 HIS A 40 -3.774 9.279 -12.251 1.00 0.94 H new ATOM 557 N THR A 41 -7.357 10.012 -7.319 1.00 0.46 N ATOM 558 CA THR A 41 -6.575 10.829 -6.411 1.00 0.55 C ATOM 559 C THR A 41 -6.207 10.082 -5.139 1.00 0.37 C ATOM 560 O THR A 41 -7.076 9.576 -4.430 1.00 0.45 O ATOM 561 CB THR A 41 -7.330 12.087 -5.996 1.00 0.92 C ATOM 562 OG1 THR A 41 -8.741 11.882 -6.117 1.00 1.97 O ATOM 563 CG2 THR A 41 -6.905 13.289 -6.803 1.00 0.56 C ATOM 0 H THR A 41 -8.355 10.225 -7.329 1.00 0.46 H new ATOM 0 HA THR A 41 -5.671 11.091 -6.962 1.00 0.55 H new ATOM 0 HB THR A 41 -7.085 12.288 -4.953 1.00 0.92 H new ATOM 0 HG1 THR A 41 -9.207 12.737 -6.002 1.00 1.97 H new ATOM 0 HG21 THR A 41 -7.467 14.164 -6.476 1.00 0.56 H new ATOM 0 HG22 THR A 41 -5.839 13.467 -6.658 1.00 0.56 H new ATOM 0 HG23 THR A 41 -7.101 13.106 -7.859 1.00 0.56 H new ATOM 571 N PRO A 42 -4.909 10.033 -4.822 1.00 0.24 N ATOM 572 CA PRO A 42 -4.422 9.539 -3.543 1.00 0.27 C ATOM 573 C PRO A 42 -4.701 10.571 -2.460 1.00 0.40 C ATOM 574 O PRO A 42 -4.635 10.287 -1.270 1.00 0.50 O ATOM 575 CB PRO A 42 -2.909 9.366 -3.758 1.00 0.31 C ATOM 576 CG PRO A 42 -2.685 9.583 -5.221 1.00 0.29 C ATOM 577 CD PRO A 42 -3.813 10.454 -5.687 1.00 0.27 C ATOM 0 HA PRO A 42 -4.899 8.611 -3.228 1.00 0.27 H new ATOM 0 HB2 PRO A 42 -2.344 10.084 -3.164 1.00 0.31 H new ATOM 0 HB3 PRO A 42 -2.581 8.372 -3.454 1.00 0.31 H new ATOM 0 HG2 PRO A 42 -1.722 10.061 -5.402 1.00 0.29 H new ATOM 0 HG3 PRO A 42 -2.676 8.635 -5.759 1.00 0.29 H new ATOM 0 HD2 PRO A 42 -3.585 11.513 -5.568 1.00 0.27 H new ATOM 0 HD3 PRO A 42 -4.042 10.294 -6.741 1.00 0.27 H new ATOM 585 N GLU A 43 -5.017 11.778 -2.918 1.00 0.43 N ATOM 586 CA GLU A 43 -5.422 12.871 -2.049 1.00 0.55 C ATOM 587 C GLU A 43 -6.794 12.571 -1.467 1.00 0.52 C ATOM 588 O GLU A 43 -7.053 12.802 -0.289 1.00 0.61 O ATOM 589 CB GLU A 43 -5.486 14.169 -2.843 1.00 0.68 C ATOM 590 CG GLU A 43 -4.375 14.322 -3.862 1.00 0.69 C ATOM 591 CD GLU A 43 -4.508 15.584 -4.685 1.00 1.18 C ATOM 592 OE1 GLU A 43 -4.265 16.685 -4.145 1.00 1.38 O ATOM 593 OE2 GLU A 43 -4.845 15.481 -5.882 1.00 1.82 O ATOM 0 H GLU A 43 -4.998 12.024 -3.908 1.00 0.43 H new ATOM 0 HA GLU A 43 -4.694 12.977 -1.244 1.00 0.55 H new ATOM 0 HB2 GLU A 43 -6.446 14.222 -3.356 1.00 0.68 H new ATOM 0 HB3 GLU A 43 -5.448 15.009 -2.150 1.00 0.68 H new ATOM 0 HG2 GLU A 43 -3.414 14.328 -3.348 1.00 0.69 H new ATOM 0 HG3 GLU A 43 -4.375 13.458 -4.526 1.00 0.69 H new ATOM 600 N SER A 44 -7.657 12.032 -2.319 1.00 0.44 N ATOM 601 CA SER A 44 -9.011 11.665 -1.940 1.00 0.43 C ATOM 602 C SER A 44 -8.979 10.445 -1.020 1.00 0.35 C ATOM 603 O SER A 44 -9.920 10.174 -0.273 1.00 0.49 O ATOM 604 CB SER A 44 -9.821 11.375 -3.205 1.00 0.50 C ATOM 605 OG SER A 44 -11.180 11.090 -2.910 1.00 0.97 O ATOM 0 H SER A 44 -7.434 11.837 -3.295 1.00 0.44 H new ATOM 0 HA SER A 44 -9.483 12.485 -1.398 1.00 0.43 H new ATOM 0 HB2 SER A 44 -9.767 12.233 -3.875 1.00 0.50 H new ATOM 0 HB3 SER A 44 -9.379 10.530 -3.733 1.00 0.50 H new ATOM 0 HG SER A 44 -11.756 11.515 -3.579 1.00 0.97 H new ATOM 611 N ILE A 45 -7.875 9.721 -1.085 1.00 0.19 N ATOM 612 CA ILE A 45 -7.679 8.531 -0.280 1.00 0.13 C ATOM 613 C ILE A 45 -7.022 8.889 1.048 1.00 0.13 C ATOM 614 O ILE A 45 -5.794 8.906 1.162 1.00 0.19 O ATOM 615 CB ILE A 45 -6.796 7.517 -1.029 1.00 0.11 C ATOM 616 CG1 ILE A 45 -7.362 7.259 -2.422 1.00 0.12 C ATOM 617 CG2 ILE A 45 -6.670 6.210 -0.260 1.00 0.10 C ATOM 618 CD1 ILE A 45 -8.787 6.753 -2.432 1.00 0.11 C ATOM 0 H ILE A 45 -7.090 9.943 -1.698 1.00 0.19 H new ATOM 0 HA ILE A 45 -8.655 8.086 -0.089 1.00 0.13 H new ATOM 0 HB ILE A 45 -5.798 7.945 -1.120 1.00 0.11 H new ATOM 0 HG12 ILE A 45 -7.313 8.183 -2.998 1.00 0.12 H new ATOM 0 HG13 ILE A 45 -6.728 6.533 -2.930 1.00 0.12 H new ATOM 0 HG21 ILE A 45 -6.040 5.518 -0.819 1.00 0.10 H new ATOM 0 HG22 ILE A 45 -6.222 6.403 0.715 1.00 0.10 H new ATOM 0 HG23 ILE A 45 -7.658 5.771 -0.124 1.00 0.10 H new ATOM 0 HD11 ILE A 45 -9.110 6.596 -3.461 1.00 0.11 H new ATOM 0 HD12 ILE A 45 -8.842 5.811 -1.887 1.00 0.11 H new ATOM 0 HD13 ILE A 45 -9.437 7.487 -1.955 1.00 0.11 H new ATOM 630 N SER A 46 -7.835 9.201 2.044 1.00 0.11 N ATOM 631 CA SER A 46 -7.318 9.514 3.365 1.00 0.12 C ATOM 632 C SER A 46 -6.719 8.258 3.993 1.00 0.11 C ATOM 633 O SER A 46 -7.213 7.152 3.773 1.00 0.12 O ATOM 634 CB SER A 46 -8.422 10.085 4.243 1.00 0.16 C ATOM 635 OG SER A 46 -9.204 11.029 3.526 1.00 1.18 O ATOM 0 H SER A 46 -8.851 9.244 1.963 1.00 0.11 H new ATOM 0 HA SER A 46 -6.535 10.267 3.275 1.00 0.12 H new ATOM 0 HB2 SER A 46 -9.060 9.278 4.603 1.00 0.16 H new ATOM 0 HB3 SER A 46 -7.984 10.561 5.120 1.00 0.16 H new ATOM 0 HG SER A 46 -9.908 11.381 4.110 1.00 1.18 H new ATOM 641 N PRO A 47 -5.681 8.410 4.826 1.00 0.12 N ATOM 642 CA PRO A 47 -4.852 7.307 5.279 1.00 0.12 C ATOM 643 C PRO A 47 -5.348 6.721 6.574 1.00 0.10 C ATOM 644 O PRO A 47 -4.864 5.689 7.024 1.00 0.11 O ATOM 645 CB PRO A 47 -3.518 8.003 5.500 1.00 0.15 C ATOM 646 CG PRO A 47 -3.895 9.353 6.022 1.00 0.17 C ATOM 647 CD PRO A 47 -5.271 9.664 5.475 1.00 0.16 C ATOM 0 HA PRO A 47 -4.829 6.472 4.579 1.00 0.12 H new ATOM 0 HB2 PRO A 47 -2.897 7.459 6.212 1.00 0.15 H new ATOM 0 HB3 PRO A 47 -2.949 8.078 4.573 1.00 0.15 H new ATOM 0 HG2 PRO A 47 -3.902 9.358 7.112 1.00 0.17 H new ATOM 0 HG3 PRO A 47 -3.173 10.106 5.704 1.00 0.17 H new ATOM 0 HD2 PRO A 47 -5.962 9.949 6.268 1.00 0.16 H new ATOM 0 HD3 PRO A 47 -5.242 10.491 4.766 1.00 0.16 H new ATOM 655 N ALA A 48 -6.322 7.383 7.159 1.00 0.12 N ATOM 656 CA ALA A 48 -6.779 7.025 8.469 1.00 0.13 C ATOM 657 C ALA A 48 -8.293 6.859 8.497 1.00 0.13 C ATOM 658 O ALA A 48 -8.899 6.683 9.549 1.00 0.17 O ATOM 659 CB ALA A 48 -6.295 8.068 9.450 1.00 0.18 C ATOM 0 H ALA A 48 -6.810 8.175 6.740 1.00 0.12 H new ATOM 0 HA ALA A 48 -6.366 6.058 8.756 1.00 0.13 H new ATOM 0 HB1 ALA A 48 -6.635 7.810 10.453 1.00 0.18 H new ATOM 0 HB2 ALA A 48 -5.206 8.105 9.434 1.00 0.18 H new ATOM 0 HB3 ALA A 48 -6.695 9.043 9.171 1.00 0.18 H new ATOM 665 N THR A 49 -8.887 6.910 7.314 1.00 0.12 N ATOM 666 CA THR A 49 -10.312 6.697 7.145 1.00 0.12 C ATOM 667 C THR A 49 -10.666 5.224 7.322 1.00 0.10 C ATOM 668 O THR A 49 -11.668 4.896 7.960 1.00 0.10 O ATOM 669 CB THR A 49 -10.739 7.157 5.744 1.00 0.14 C ATOM 670 OG1 THR A 49 -10.828 8.585 5.701 1.00 0.20 O ATOM 671 CG2 THR A 49 -12.050 6.529 5.325 1.00 0.13 C ATOM 0 H THR A 49 -8.391 7.101 6.444 1.00 0.12 H new ATOM 0 HA THR A 49 -10.839 7.276 7.904 1.00 0.12 H new ATOM 0 HB THR A 49 -9.979 6.826 5.036 1.00 0.14 H new ATOM 0 HG1 THR A 49 -10.187 8.972 6.334 1.00 0.20 H new ATOM 0 HG21 THR A 49 -12.319 6.879 4.328 1.00 0.13 H new ATOM 0 HG22 THR A 49 -11.946 5.444 5.313 1.00 0.13 H new ATOM 0 HG23 THR A 49 -12.831 6.811 6.031 1.00 0.13 H new ATOM 679 N ALA A 50 -9.798 4.382 6.745 1.00 0.09 N ATOM 680 CA ALA A 50 -9.905 2.918 6.708 1.00 0.08 C ATOM 681 C ALA A 50 -10.374 2.465 5.351 1.00 0.08 C ATOM 682 O ALA A 50 -11.280 3.038 4.761 1.00 0.09 O ATOM 683 CB ALA A 50 -10.798 2.332 7.794 1.00 0.09 C ATOM 0 H ALA A 50 -8.962 4.720 6.268 1.00 0.09 H new ATOM 0 HA ALA A 50 -8.902 2.539 6.906 1.00 0.08 H new ATOM 0 HB1 ALA A 50 -10.824 1.247 7.697 1.00 0.09 H new ATOM 0 HB2 ALA A 50 -10.403 2.600 8.774 1.00 0.09 H new ATOM 0 HB3 ALA A 50 -11.807 2.730 7.689 1.00 0.09 H new ATOM 689 N PHE A 51 -9.698 1.445 4.857 1.00 0.08 N ATOM 690 CA PHE A 51 -10.030 0.810 3.594 1.00 0.09 C ATOM 691 C PHE A 51 -11.486 0.422 3.533 1.00 0.10 C ATOM 692 O PHE A 51 -12.154 0.654 2.529 1.00 0.10 O ATOM 693 CB PHE A 51 -9.172 -0.422 3.411 1.00 0.11 C ATOM 694 CG PHE A 51 -7.751 -0.087 3.155 1.00 0.11 C ATOM 695 CD1 PHE A 51 -7.415 0.798 2.152 1.00 0.11 C ATOM 696 CD2 PHE A 51 -6.755 -0.656 3.911 1.00 0.12 C ATOM 697 CE1 PHE A 51 -6.100 1.110 1.905 1.00 0.12 C ATOM 698 CE2 PHE A 51 -5.439 -0.351 3.675 1.00 0.13 C ATOM 699 CZ PHE A 51 -5.107 0.534 2.667 1.00 0.13 C ATOM 0 H PHE A 51 -8.894 1.029 5.326 1.00 0.08 H new ATOM 0 HA PHE A 51 -9.839 1.526 2.795 1.00 0.09 H new ATOM 0 HB2 PHE A 51 -9.241 -1.045 4.303 1.00 0.11 H new ATOM 0 HB3 PHE A 51 -9.559 -1.011 2.580 1.00 0.11 H new ATOM 0 HD1 PHE A 51 -8.193 1.250 1.555 1.00 0.11 H new ATOM 0 HD2 PHE A 51 -7.011 -1.350 4.698 1.00 0.12 H new ATOM 0 HE1 PHE A 51 -5.846 1.804 1.117 1.00 0.12 H new ATOM 0 HE2 PHE A 51 -4.663 -0.802 4.276 1.00 0.13 H new ATOM 0 HZ PHE A 51 -4.071 0.774 2.477 1.00 0.13 H new ATOM 709 N LYS A 52 -11.972 -0.176 4.605 1.00 0.11 N ATOM 710 CA LYS A 52 -13.374 -0.522 4.715 1.00 0.13 C ATOM 711 C LYS A 52 -14.239 0.691 4.446 1.00 0.12 C ATOM 712 O LYS A 52 -15.209 0.637 3.691 1.00 0.15 O ATOM 713 CB LYS A 52 -13.672 -1.016 6.118 1.00 0.17 C ATOM 714 CG LYS A 52 -12.924 -2.282 6.476 1.00 0.53 C ATOM 715 CD LYS A 52 -13.397 -2.864 7.794 1.00 0.64 C ATOM 716 CE LYS A 52 -13.236 -1.878 8.934 1.00 0.59 C ATOM 717 NZ LYS A 52 -13.580 -2.487 10.246 1.00 1.22 N ATOM 0 H LYS A 52 -11.410 -0.433 5.417 1.00 0.11 H new ATOM 0 HA LYS A 52 -13.592 -1.300 3.984 1.00 0.13 H new ATOM 0 HB2 LYS A 52 -13.415 -0.235 6.833 1.00 0.17 H new ATOM 0 HB3 LYS A 52 -14.743 -1.195 6.213 1.00 0.17 H new ATOM 0 HG2 LYS A 52 -13.058 -3.019 5.684 1.00 0.53 H new ATOM 0 HG3 LYS A 52 -11.857 -2.069 6.535 1.00 0.53 H new ATOM 0 HD2 LYS A 52 -14.444 -3.153 7.709 1.00 0.64 H new ATOM 0 HD3 LYS A 52 -12.833 -3.770 8.015 1.00 0.64 H new ATOM 0 HE2 LYS A 52 -12.208 -1.517 8.960 1.00 0.59 H new ATOM 0 HE3 LYS A 52 -13.873 -1.012 8.758 1.00 0.59 H new ATOM 0 HZ1 LYS A 52 -13.457 -1.781 10.999 1.00 1.22 H new ATOM 0 HZ2 LYS A 52 -14.569 -2.809 10.231 1.00 1.22 H new ATOM 0 HZ3 LYS A 52 -12.955 -3.298 10.427 1.00 1.22 H new ATOM 731 N ASP A 53 -13.837 1.795 5.055 1.00 0.11 N ATOM 732 CA ASP A 53 -14.582 3.039 4.986 1.00 0.11 C ATOM 733 C ASP A 53 -14.374 3.716 3.642 1.00 0.10 C ATOM 734 O ASP A 53 -15.059 4.677 3.289 1.00 0.18 O ATOM 735 CB ASP A 53 -14.144 3.975 6.112 1.00 0.12 C ATOM 736 CG ASP A 53 -14.706 3.571 7.456 1.00 0.58 C ATOM 737 OD1 ASP A 53 -14.243 2.550 8.009 1.00 1.14 O ATOM 738 OD2 ASP A 53 -15.602 4.269 7.970 1.00 0.67 O ATOM 0 H ASP A 53 -12.984 1.853 5.611 1.00 0.11 H new ATOM 0 HA ASP A 53 -15.642 2.811 5.100 1.00 0.11 H new ATOM 0 HB2 ASP A 53 -13.055 3.987 6.166 1.00 0.12 H new ATOM 0 HB3 ASP A 53 -14.463 4.991 5.880 1.00 0.12 H new ATOM 743 N LEU A 54 -13.409 3.200 2.905 1.00 0.08 N ATOM 744 CA LEU A 54 -13.059 3.711 1.597 1.00 0.08 C ATOM 745 C LEU A 54 -13.845 2.990 0.519 1.00 0.08 C ATOM 746 O LEU A 54 -14.118 3.550 -0.542 1.00 0.10 O ATOM 747 CB LEU A 54 -11.556 3.538 1.377 1.00 0.08 C ATOM 748 CG LEU A 54 -10.684 4.583 2.068 1.00 0.09 C ATOM 749 CD1 LEU A 54 -9.236 4.144 2.094 1.00 0.10 C ATOM 750 CD2 LEU A 54 -10.815 5.920 1.373 1.00 0.12 C ATOM 0 H LEU A 54 -12.841 2.406 3.202 1.00 0.08 H new ATOM 0 HA LEU A 54 -13.310 4.770 1.542 1.00 0.08 H new ATOM 0 HB2 LEU A 54 -11.263 2.549 1.730 1.00 0.08 H new ATOM 0 HB3 LEU A 54 -11.354 3.567 0.306 1.00 0.08 H new ATOM 0 HG LEU A 54 -11.028 4.687 3.097 1.00 0.09 H new ATOM 0 HD11 LEU A 54 -8.634 4.905 2.591 1.00 0.10 H new ATOM 0 HD12 LEU A 54 -9.151 3.202 2.636 1.00 0.10 H new ATOM 0 HD13 LEU A 54 -8.879 4.008 1.073 1.00 0.10 H new ATOM 0 HD21 LEU A 54 -10.188 6.655 1.877 1.00 0.12 H new ATOM 0 HD22 LEU A 54 -10.498 5.823 0.335 1.00 0.12 H new ATOM 0 HD23 LEU A 54 -11.854 6.247 1.406 1.00 0.12 H new ATOM 762 N GLY A 55 -14.237 1.756 0.807 1.00 0.09 N ATOM 763 CA GLY A 55 -14.961 0.973 -0.170 1.00 0.10 C ATOM 764 C GLY A 55 -14.338 -0.383 -0.369 1.00 0.10 C ATOM 765 O GLY A 55 -14.854 -1.216 -1.120 1.00 0.15 O ATOM 0 H GLY A 55 -14.067 1.286 1.696 1.00 0.09 H new ATOM 0 HA2 GLY A 55 -15.995 0.854 0.153 1.00 0.10 H new ATOM 0 HA3 GLY A 55 -14.983 1.507 -1.120 1.00 0.10 H new ATOM 769 N ILE A 56 -13.222 -0.597 0.305 1.00 0.09 N ATOM 770 CA ILE A 56 -12.514 -1.860 0.243 1.00 0.09 C ATOM 771 C ILE A 56 -13.331 -2.979 0.876 1.00 0.14 C ATOM 772 O ILE A 56 -13.585 -2.966 2.083 1.00 0.32 O ATOM 773 CB ILE A 56 -11.160 -1.792 0.975 1.00 0.10 C ATOM 774 CG1 ILE A 56 -10.157 -0.869 0.294 1.00 0.11 C ATOM 775 CG2 ILE A 56 -10.582 -3.166 1.126 1.00 0.15 C ATOM 776 CD1 ILE A 56 -10.260 -0.826 -1.207 1.00 0.10 C ATOM 0 H ILE A 56 -12.783 0.098 0.909 1.00 0.09 H new ATOM 0 HA ILE A 56 -12.349 -2.065 -0.815 1.00 0.09 H new ATOM 0 HB ILE A 56 -11.358 -1.366 1.959 1.00 0.10 H new ATOM 0 HG12 ILE A 56 -10.291 0.140 0.683 1.00 0.11 H new ATOM 0 HG13 ILE A 56 -9.150 -1.185 0.567 1.00 0.11 H new ATOM 0 HG21 ILE A 56 -9.625 -3.103 1.645 1.00 0.15 H new ATOM 0 HG22 ILE A 56 -11.267 -3.788 1.702 1.00 0.15 H new ATOM 0 HG23 ILE A 56 -10.432 -3.608 0.141 1.00 0.15 H new ATOM 0 HD11 ILE A 56 -9.508 -0.144 -1.604 1.00 0.10 H new ATOM 0 HD12 ILE A 56 -10.094 -1.824 -1.612 1.00 0.10 H new ATOM 0 HD13 ILE A 56 -11.253 -0.478 -1.494 1.00 0.10 H new ATOM 788 N ASP A 57 -13.779 -3.919 0.059 1.00 0.19 N ATOM 789 CA ASP A 57 -14.364 -5.146 0.576 1.00 0.28 C ATOM 790 C ASP A 57 -13.958 -6.337 -0.281 1.00 0.28 C ATOM 791 O ASP A 57 -14.468 -6.508 -1.385 1.00 0.67 O ATOM 792 CB ASP A 57 -15.888 -5.040 0.633 1.00 0.52 C ATOM 793 CG ASP A 57 -16.530 -6.263 1.259 1.00 1.48 C ATOM 794 OD1 ASP A 57 -16.445 -6.423 2.494 1.00 2.34 O ATOM 795 OD2 ASP A 57 -17.121 -7.074 0.517 1.00 1.95 O ATOM 0 H ASP A 57 -13.749 -3.857 -0.959 1.00 0.19 H new ATOM 0 HA ASP A 57 -13.987 -5.296 1.588 1.00 0.28 H new ATOM 0 HB2 ASP A 57 -16.167 -4.154 1.204 1.00 0.52 H new ATOM 0 HB3 ASP A 57 -16.278 -4.905 -0.376 1.00 0.52 H new ATOM 800 N SER A 58 -13.030 -7.142 0.247 1.00 0.23 N ATOM 801 CA SER A 58 -12.526 -8.375 -0.394 1.00 0.26 C ATOM 802 C SER A 58 -11.942 -8.157 -1.794 1.00 0.19 C ATOM 803 O SER A 58 -10.728 -8.214 -1.972 1.00 0.17 O ATOM 804 CB SER A 58 -13.587 -9.495 -0.416 1.00 0.36 C ATOM 805 OG SER A 58 -14.874 -9.021 -0.780 1.00 1.25 O ATOM 0 H SER A 58 -12.595 -6.956 1.151 1.00 0.23 H new ATOM 0 HA SER A 58 -11.698 -8.695 0.238 1.00 0.26 H new ATOM 0 HB2 SER A 58 -13.278 -10.270 -1.118 1.00 0.36 H new ATOM 0 HB3 SER A 58 -13.640 -9.959 0.569 1.00 0.36 H new ATOM 0 HG SER A 58 -14.782 -8.233 -1.355 1.00 1.25 H new ATOM 811 N LEU A 59 -12.801 -7.918 -2.776 1.00 0.22 N ATOM 812 CA LEU A 59 -12.386 -7.792 -4.173 1.00 0.20 C ATOM 813 C LEU A 59 -11.362 -6.694 -4.338 1.00 0.14 C ATOM 814 O LEU A 59 -10.269 -6.909 -4.860 1.00 0.14 O ATOM 815 CB LEU A 59 -13.567 -7.450 -5.071 1.00 0.23 C ATOM 816 CG LEU A 59 -14.614 -8.548 -5.280 1.00 0.30 C ATOM 817 CD1 LEU A 59 -15.277 -8.945 -3.977 1.00 1.12 C ATOM 818 CD2 LEU A 59 -15.647 -8.070 -6.278 1.00 1.18 C ATOM 0 H LEU A 59 -13.804 -7.806 -2.630 1.00 0.22 H new ATOM 0 HA LEU A 59 -11.962 -8.755 -4.458 1.00 0.20 H new ATOM 0 HB2 LEU A 59 -14.069 -6.576 -4.655 1.00 0.23 H new ATOM 0 HB3 LEU A 59 -13.179 -7.160 -6.047 1.00 0.23 H new ATOM 0 HG LEU A 59 -14.112 -9.434 -5.668 1.00 0.30 H new ATOM 0 HD11 LEU A 59 -16.013 -9.726 -4.167 1.00 1.12 H new ATOM 0 HD12 LEU A 59 -14.523 -9.318 -3.284 1.00 1.12 H new ATOM 0 HD13 LEU A 59 -15.773 -8.077 -3.542 1.00 1.12 H new ATOM 0 HD21 LEU A 59 -16.394 -8.849 -6.430 1.00 1.18 H new ATOM 0 HD22 LEU A 59 -16.132 -7.171 -5.897 1.00 1.18 H new ATOM 0 HD23 LEU A 59 -15.160 -7.845 -7.227 1.00 1.18 H new ATOM 830 N THR A 60 -11.727 -5.514 -3.878 1.00 0.12 N ATOM 831 CA THR A 60 -10.864 -4.363 -4.005 1.00 0.10 C ATOM 832 C THR A 60 -9.770 -4.405 -2.965 1.00 0.09 C ATOM 833 O THR A 60 -8.784 -3.688 -3.062 1.00 0.10 O ATOM 834 CB THR A 60 -11.647 -3.057 -3.895 1.00 0.12 C ATOM 835 OG1 THR A 60 -12.717 -3.208 -2.951 1.00 0.16 O ATOM 836 CG2 THR A 60 -12.188 -2.665 -5.259 1.00 0.16 C ATOM 0 H THR A 60 -12.616 -5.330 -3.413 1.00 0.12 H new ATOM 0 HA THR A 60 -10.413 -4.399 -4.997 1.00 0.10 H new ATOM 0 HB THR A 60 -10.984 -2.266 -3.544 1.00 0.12 H new ATOM 0 HG1 THR A 60 -13.215 -2.367 -2.883 1.00 0.16 H new ATOM 0 HG21 THR A 60 -12.746 -1.732 -5.175 1.00 0.16 H new ATOM 0 HG22 THR A 60 -11.359 -2.531 -5.954 1.00 0.16 H new ATOM 0 HG23 THR A 60 -12.848 -3.450 -5.628 1.00 0.16 H new ATOM 844 N ALA A 61 -9.942 -5.264 -1.977 1.00 0.09 N ATOM 845 CA ALA A 61 -8.892 -5.504 -1.011 1.00 0.09 C ATOM 846 C ALA A 61 -7.823 -6.380 -1.640 1.00 0.09 C ATOM 847 O ALA A 61 -6.636 -6.235 -1.360 1.00 0.12 O ATOM 848 CB ALA A 61 -9.447 -6.148 0.246 1.00 0.10 C ATOM 0 H ALA A 61 -10.794 -5.803 -1.825 1.00 0.09 H new ATOM 0 HA ALA A 61 -8.450 -4.551 -0.722 1.00 0.09 H new ATOM 0 HB1 ALA A 61 -8.637 -6.318 0.956 1.00 0.10 H new ATOM 0 HB2 ALA A 61 -10.191 -5.489 0.695 1.00 0.10 H new ATOM 0 HB3 ALA A 61 -9.912 -7.100 -0.008 1.00 0.10 H new ATOM 854 N LEU A 62 -8.260 -7.296 -2.498 1.00 0.10 N ATOM 855 CA LEU A 62 -7.353 -8.130 -3.247 1.00 0.11 C ATOM 856 C LEU A 62 -6.732 -7.323 -4.373 1.00 0.11 C ATOM 857 O LEU A 62 -5.546 -7.427 -4.627 1.00 0.13 O ATOM 858 CB LEU A 62 -8.095 -9.320 -3.839 1.00 0.14 C ATOM 859 CG LEU A 62 -7.279 -10.610 -4.028 1.00 0.20 C ATOM 860 CD1 LEU A 62 -5.802 -10.324 -4.258 1.00 0.53 C ATOM 861 CD2 LEU A 62 -7.462 -11.522 -2.835 1.00 0.52 C ATOM 0 H LEU A 62 -9.247 -7.473 -2.686 1.00 0.10 H new ATOM 0 HA LEU A 62 -6.575 -8.491 -2.575 1.00 0.11 H new ATOM 0 HB2 LEU A 62 -8.946 -9.545 -3.197 1.00 0.14 H new ATOM 0 HB3 LEU A 62 -8.496 -9.024 -4.808 1.00 0.14 H new ATOM 0 HG LEU A 62 -7.654 -11.108 -4.922 1.00 0.20 H new ATOM 0 HD11 LEU A 62 -5.265 -11.264 -4.386 1.00 0.53 H new ATOM 0 HD12 LEU A 62 -5.685 -9.714 -5.154 1.00 0.53 H new ATOM 0 HD13 LEU A 62 -5.397 -9.789 -3.399 1.00 0.53 H new ATOM 0 HD21 LEU A 62 -6.880 -12.432 -2.980 1.00 0.52 H new ATOM 0 HD22 LEU A 62 -7.122 -11.014 -1.933 1.00 0.52 H new ATOM 0 HD23 LEU A 62 -8.516 -11.779 -2.731 1.00 0.52 H new ATOM 873 N GLU A 63 -7.528 -6.526 -5.061 1.00 0.10 N ATOM 874 CA GLU A 63 -7.023 -5.675 -6.107 1.00 0.11 C ATOM 875 C GLU A 63 -6.066 -4.640 -5.513 1.00 0.10 C ATOM 876 O GLU A 63 -5.058 -4.284 -6.127 1.00 0.12 O ATOM 877 CB GLU A 63 -8.230 -5.040 -6.794 1.00 0.14 C ATOM 878 CG GLU A 63 -7.952 -3.705 -7.417 1.00 0.41 C ATOM 879 CD GLU A 63 -7.088 -3.794 -8.659 1.00 0.59 C ATOM 880 OE1 GLU A 63 -5.953 -3.279 -8.649 1.00 0.72 O ATOM 881 OE2 GLU A 63 -7.545 -4.389 -9.657 1.00 0.83 O ATOM 0 H GLU A 63 -8.534 -6.455 -4.908 1.00 0.10 H new ATOM 0 HA GLU A 63 -6.449 -6.233 -6.847 1.00 0.11 H new ATOM 0 HB2 GLU A 63 -8.594 -5.719 -7.565 1.00 0.14 H new ATOM 0 HB3 GLU A 63 -9.032 -4.928 -6.064 1.00 0.14 H new ATOM 0 HG2 GLU A 63 -8.897 -3.227 -7.673 1.00 0.41 H new ATOM 0 HG3 GLU A 63 -7.460 -3.065 -6.685 1.00 0.41 H new ATOM 888 N LEU A 64 -6.370 -4.190 -4.296 1.00 0.09 N ATOM 889 CA LEU A 64 -5.442 -3.366 -3.541 1.00 0.09 C ATOM 890 C LEU A 64 -4.144 -4.125 -3.370 1.00 0.12 C ATOM 891 O LEU A 64 -3.046 -3.608 -3.577 1.00 0.17 O ATOM 892 CB LEU A 64 -6.000 -3.057 -2.155 1.00 0.12 C ATOM 893 CG LEU A 64 -5.993 -1.588 -1.773 1.00 0.17 C ATOM 894 CD1 LEU A 64 -6.482 -1.417 -0.344 1.00 0.43 C ATOM 895 CD2 LEU A 64 -4.594 -1.022 -1.941 1.00 0.44 C ATOM 0 H LEU A 64 -7.250 -4.384 -3.818 1.00 0.09 H new ATOM 0 HA LEU A 64 -5.284 -2.433 -4.081 1.00 0.09 H new ATOM 0 HB2 LEU A 64 -7.024 -3.426 -2.102 1.00 0.12 H new ATOM 0 HB3 LEU A 64 -5.423 -3.612 -1.415 1.00 0.12 H new ATOM 0 HG LEU A 64 -6.669 -1.040 -2.429 1.00 0.17 H new ATOM 0 HD11 LEU A 64 -6.473 -0.359 -0.080 1.00 0.43 H new ATOM 0 HD12 LEU A 64 -7.498 -1.804 -0.258 1.00 0.43 H new ATOM 0 HD13 LEU A 64 -5.827 -1.965 0.333 1.00 0.43 H new ATOM 0 HD21 LEU A 64 -4.593 0.033 -1.666 1.00 0.44 H new ATOM 0 HD22 LEU A 64 -3.902 -1.566 -1.298 1.00 0.44 H new ATOM 0 HD23 LEU A 64 -4.282 -1.126 -2.980 1.00 0.44 H new ATOM 907 N ARG A 65 -4.322 -5.378 -3.022 1.00 0.12 N ATOM 908 CA ARG A 65 -3.224 -6.294 -2.769 1.00 0.15 C ATOM 909 C ARG A 65 -2.413 -6.467 -4.040 1.00 0.16 C ATOM 910 O ARG A 65 -1.190 -6.340 -4.042 1.00 0.19 O ATOM 911 CB ARG A 65 -3.769 -7.648 -2.262 1.00 0.18 C ATOM 912 CG ARG A 65 -2.716 -8.746 -2.097 1.00 0.33 C ATOM 913 CD ARG A 65 -2.451 -9.488 -3.403 1.00 0.43 C ATOM 914 NE ARG A 65 -1.374 -10.467 -3.278 1.00 0.78 N ATOM 915 CZ ARG A 65 -0.828 -11.112 -4.312 1.00 1.35 C ATOM 916 NH1 ARG A 65 -1.276 -10.908 -5.547 1.00 1.63 N ATOM 917 NH2 ARG A 65 0.160 -11.973 -4.109 1.00 1.72 N ATOM 0 H ARG A 65 -5.243 -5.799 -2.904 1.00 0.12 H new ATOM 0 HA ARG A 65 -2.574 -5.887 -1.995 1.00 0.15 H new ATOM 0 HB2 ARG A 65 -4.260 -7.489 -1.302 1.00 0.18 H new ATOM 0 HB3 ARG A 65 -4.533 -7.999 -2.956 1.00 0.18 H new ATOM 0 HG2 ARG A 65 -1.787 -8.305 -1.736 1.00 0.33 H new ATOM 0 HG3 ARG A 65 -3.048 -9.455 -1.339 1.00 0.33 H new ATOM 0 HD2 ARG A 65 -3.363 -9.993 -3.722 1.00 0.43 H new ATOM 0 HD3 ARG A 65 -2.196 -8.769 -4.181 1.00 0.43 H new ATOM 0 HE ARG A 65 -1.017 -10.670 -2.344 1.00 0.78 H new ATOM 0 HH11 ARG A 65 -2.042 -10.255 -5.710 1.00 1.63 H new ATOM 0 HH12 ARG A 65 -0.853 -11.405 -6.331 1.00 1.63 H new ATOM 0 HH21 ARG A 65 0.503 -12.142 -3.163 1.00 1.72 H new ATOM 0 HH22 ARG A 65 0.577 -12.466 -4.899 1.00 1.72 H new ATOM 931 N ASN A 66 -3.132 -6.741 -5.112 1.00 0.14 N ATOM 932 CA ASN A 66 -2.559 -6.976 -6.423 1.00 0.16 C ATOM 933 C ASN A 66 -1.729 -5.795 -6.905 1.00 0.16 C ATOM 934 O ASN A 66 -0.675 -5.987 -7.511 1.00 0.21 O ATOM 935 CB ASN A 66 -3.681 -7.305 -7.414 1.00 0.20 C ATOM 936 CG ASN A 66 -4.115 -8.757 -7.311 1.00 0.32 C ATOM 937 OD1 ASN A 66 -3.305 -9.635 -7.005 1.00 0.83 O ATOM 938 ND2 ASN A 66 -5.390 -9.022 -7.543 1.00 0.34 N ATOM 0 H ASN A 66 -4.150 -6.808 -5.095 1.00 0.14 H new ATOM 0 HA ASN A 66 -1.877 -7.824 -6.354 1.00 0.16 H new ATOM 0 HB2 ASN A 66 -4.536 -6.656 -7.224 1.00 0.20 H new ATOM 0 HB3 ASN A 66 -3.342 -7.098 -8.429 1.00 0.20 H new ATOM 0 HD21 ASN A 66 -5.733 -9.980 -7.471 1.00 0.34 H new ATOM 0 HD22 ASN A 66 -6.030 -8.268 -7.794 1.00 0.34 H new ATOM 945 N THR A 67 -2.178 -4.576 -6.637 1.00 0.14 N ATOM 946 CA THR A 67 -1.396 -3.412 -7.022 1.00 0.15 C ATOM 947 C THR A 67 -0.194 -3.245 -6.101 1.00 0.16 C ATOM 948 O THR A 67 0.937 -3.072 -6.560 1.00 0.21 O ATOM 949 CB THR A 67 -2.237 -2.124 -7.010 1.00 0.17 C ATOM 950 OG1 THR A 67 -3.295 -2.216 -7.975 1.00 0.22 O ATOM 951 CG2 THR A 67 -1.373 -0.902 -7.307 1.00 0.19 C ATOM 0 H THR A 67 -3.059 -4.371 -6.166 1.00 0.14 H new ATOM 0 HA THR A 67 -1.052 -3.582 -8.042 1.00 0.15 H new ATOM 0 HB THR A 67 -2.665 -2.010 -6.014 1.00 0.17 H new ATOM 0 HG1 THR A 67 -4.013 -2.780 -7.620 1.00 0.22 H new ATOM 0 HG21 THR A 67 -1.993 -0.006 -7.292 1.00 0.19 H new ATOM 0 HG22 THR A 67 -0.593 -0.816 -6.551 1.00 0.19 H new ATOM 0 HG23 THR A 67 -0.915 -1.010 -8.290 1.00 0.19 H new ATOM 959 N LEU A 68 -0.438 -3.323 -4.803 1.00 0.17 N ATOM 960 CA LEU A 68 0.615 -3.127 -3.820 1.00 0.20 C ATOM 961 C LEU A 68 1.746 -4.119 -3.987 1.00 0.20 C ATOM 962 O LEU A 68 2.907 -3.725 -4.044 1.00 0.23 O ATOM 963 CB LEU A 68 0.066 -3.223 -2.403 1.00 0.30 C ATOM 964 CG LEU A 68 -0.809 -2.058 -1.961 1.00 0.79 C ATOM 965 CD1 LEU A 68 -0.671 -1.862 -0.471 1.00 1.38 C ATOM 966 CD2 LEU A 68 -0.447 -0.783 -2.703 1.00 1.40 C ATOM 0 H LEU A 68 -1.356 -3.521 -4.405 1.00 0.17 H new ATOM 0 HA LEU A 68 1.011 -2.126 -3.989 1.00 0.20 H new ATOM 0 HB2 LEU A 68 -0.513 -4.143 -2.317 1.00 0.30 H new ATOM 0 HB3 LEU A 68 0.904 -3.308 -1.712 1.00 0.30 H new ATOM 0 HG LEU A 68 -1.846 -2.292 -2.200 1.00 0.79 H new ATOM 0 HD11 LEU A 68 -1.297 -1.028 -0.154 1.00 1.38 H new ATOM 0 HD12 LEU A 68 -0.985 -2.769 0.046 1.00 1.38 H new ATOM 0 HD13 LEU A 68 0.369 -1.648 -0.227 1.00 1.38 H new ATOM 0 HD21 LEU A 68 -1.090 0.030 -2.365 1.00 1.40 H new ATOM 0 HD22 LEU A 68 0.594 -0.529 -2.504 1.00 1.40 H new ATOM 0 HD23 LEU A 68 -0.585 -0.933 -3.774 1.00 1.40 H new ATOM 978 N THR A 69 1.419 -5.401 -4.059 1.00 0.22 N ATOM 979 CA THR A 69 2.437 -6.430 -4.191 1.00 0.25 C ATOM 980 C THR A 69 3.276 -6.219 -5.450 1.00 0.25 C ATOM 981 O THR A 69 4.430 -6.636 -5.514 1.00 0.33 O ATOM 982 CB THR A 69 1.815 -7.851 -4.218 1.00 0.34 C ATOM 983 OG1 THR A 69 2.841 -8.847 -4.243 1.00 1.01 O ATOM 984 CG2 THR A 69 0.918 -8.042 -5.432 1.00 0.65 C ATOM 0 H THR A 69 0.462 -5.751 -4.028 1.00 0.22 H new ATOM 0 HA THR A 69 3.081 -6.349 -3.315 1.00 0.25 H new ATOM 0 HB THR A 69 1.216 -7.957 -3.314 1.00 0.34 H new ATOM 0 HG1 THR A 69 3.010 -9.165 -3.332 1.00 1.01 H new ATOM 0 HG21 THR A 69 0.499 -9.048 -5.420 1.00 0.65 H new ATOM 0 HG22 THR A 69 0.109 -7.311 -5.406 1.00 0.65 H new ATOM 0 HG23 THR A 69 1.502 -7.903 -6.342 1.00 0.65 H new ATOM 992 N HIS A 70 2.695 -5.566 -6.445 1.00 0.21 N ATOM 993 CA HIS A 70 3.405 -5.280 -7.677 1.00 0.22 C ATOM 994 C HIS A 70 4.368 -4.121 -7.483 1.00 0.21 C ATOM 995 O HIS A 70 5.492 -4.158 -7.961 1.00 0.28 O ATOM 996 CB HIS A 70 2.414 -4.948 -8.802 1.00 0.24 C ATOM 997 CG HIS A 70 3.056 -4.724 -10.142 1.00 0.30 C ATOM 998 ND1 HIS A 70 3.228 -5.720 -11.077 1.00 0.39 N ATOM 999 CD2 HIS A 70 3.550 -3.596 -10.705 1.00 0.34 C ATOM 1000 CE1 HIS A 70 3.800 -5.214 -12.155 1.00 0.45 C ATOM 1001 NE2 HIS A 70 4.007 -3.927 -11.955 1.00 0.41 N ATOM 0 H HIS A 70 1.734 -5.225 -6.421 1.00 0.21 H new ATOM 0 HA HIS A 70 3.974 -6.167 -7.954 1.00 0.22 H new ATOM 0 HB2 HIS A 70 1.694 -5.761 -8.888 1.00 0.24 H new ATOM 0 HB3 HIS A 70 1.854 -4.054 -8.526 1.00 0.24 H new ATOM 0 HD2 HIS A 70 3.579 -2.616 -10.253 1.00 0.34 H new ATOM 0 HE1 HIS A 70 4.055 -5.762 -13.050 1.00 0.45 H new ATOM 0 HE2 HIS A 70 4.436 -3.284 -12.620 1.00 0.41 H new ATOM 1010 N ASN A 71 3.919 -3.098 -6.782 1.00 0.19 N ATOM 1011 CA ASN A 71 4.711 -1.888 -6.619 1.00 0.22 C ATOM 1012 C ASN A 71 5.726 -2.009 -5.493 1.00 0.20 C ATOM 1013 O ASN A 71 6.675 -1.234 -5.430 1.00 0.25 O ATOM 1014 CB ASN A 71 3.809 -0.689 -6.389 1.00 0.32 C ATOM 1015 CG ASN A 71 3.059 -0.308 -7.645 1.00 0.61 C ATOM 1016 OD1 ASN A 71 3.538 0.483 -8.456 1.00 1.44 O ATOM 1017 ND2 ASN A 71 1.887 -0.881 -7.823 1.00 0.22 N ATOM 0 H ASN A 71 3.012 -3.078 -6.316 1.00 0.19 H new ATOM 0 HA ASN A 71 5.270 -1.744 -7.544 1.00 0.22 H new ATOM 0 HB2 ASN A 71 3.098 -0.915 -5.594 1.00 0.32 H new ATOM 0 HB3 ASN A 71 4.407 0.157 -6.051 1.00 0.32 H new ATOM 0 HD21 ASN A 71 1.340 -0.674 -8.659 1.00 0.22 H new ATOM 0 HD22 ASN A 71 1.526 -1.532 -7.125 1.00 0.22 H new ATOM 1024 N THR A 72 5.529 -2.974 -4.605 1.00 0.18 N ATOM 1025 CA THR A 72 6.418 -3.136 -3.475 1.00 0.19 C ATOM 1026 C THR A 72 7.136 -4.467 -3.521 1.00 0.23 C ATOM 1027 O THR A 72 8.099 -4.678 -2.793 1.00 0.25 O ATOM 1028 CB THR A 72 5.650 -3.029 -2.157 1.00 0.19 C ATOM 1029 OG1 THR A 72 4.718 -4.118 -2.059 1.00 0.21 O ATOM 1030 CG2 THR A 72 4.888 -1.716 -2.088 1.00 0.16 C ATOM 0 H THR A 72 4.766 -3.649 -4.649 1.00 0.18 H new ATOM 0 HA THR A 72 7.155 -2.335 -3.533 1.00 0.19 H new ATOM 0 HB THR A 72 6.363 -3.069 -1.334 1.00 0.19 H new ATOM 0 HG1 THR A 72 4.044 -4.036 -2.765 1.00 0.21 H new ATOM 0 HG21 THR A 72 4.348 -1.658 -1.143 1.00 0.16 H new ATOM 0 HG22 THR A 72 5.589 -0.884 -2.157 1.00 0.16 H new ATOM 0 HG23 THR A 72 4.180 -1.663 -2.915 1.00 0.16 H new ATOM 1038 N GLY A 73 6.645 -5.376 -4.351 1.00 0.27 N ATOM 1039 CA GLY A 73 7.338 -6.626 -4.546 1.00 0.35 C ATOM 1040 C GLY A 73 7.114 -7.604 -3.418 1.00 0.39 C ATOM 1041 O GLY A 73 7.783 -8.633 -3.335 1.00 0.46 O ATOM 0 H GLY A 73 5.785 -5.269 -4.888 1.00 0.27 H new ATOM 0 HA2 GLY A 73 7.008 -7.077 -5.482 1.00 0.35 H new ATOM 0 HA3 GLY A 73 8.406 -6.432 -4.645 1.00 0.35 H new ATOM 1045 N LEU A 74 6.177 -7.289 -2.544 1.00 0.39 N ATOM 1046 CA LEU A 74 5.913 -8.128 -1.403 1.00 0.45 C ATOM 1047 C LEU A 74 4.786 -9.083 -1.677 1.00 0.62 C ATOM 1048 O LEU A 74 3.626 -8.695 -1.809 1.00 1.10 O ATOM 1049 CB LEU A 74 5.600 -7.285 -0.186 1.00 0.46 C ATOM 1050 CG LEU A 74 6.304 -7.763 1.061 1.00 0.53 C ATOM 1051 CD1 LEU A 74 7.797 -7.576 0.878 1.00 1.12 C ATOM 1052 CD2 LEU A 74 5.802 -7.015 2.274 1.00 0.94 C ATOM 0 H LEU A 74 5.589 -6.458 -2.607 1.00 0.39 H new ATOM 0 HA LEU A 74 6.811 -8.713 -1.206 1.00 0.45 H new ATOM 0 HB2 LEU A 74 5.885 -6.252 -0.384 1.00 0.46 H new ATOM 0 HB3 LEU A 74 4.524 -7.291 -0.014 1.00 0.46 H new ATOM 0 HG LEU A 74 6.093 -8.820 1.224 1.00 0.53 H new ATOM 0 HD11 LEU A 74 8.319 -7.917 1.772 1.00 1.12 H new ATOM 0 HD12 LEU A 74 8.134 -8.155 0.018 1.00 1.12 H new ATOM 0 HD13 LEU A 74 8.014 -6.521 0.712 1.00 1.12 H new ATOM 0 HD21 LEU A 74 6.321 -7.373 3.163 1.00 0.94 H new ATOM 0 HD22 LEU A 74 5.991 -5.949 2.148 1.00 0.94 H new ATOM 0 HD23 LEU A 74 4.731 -7.182 2.387 1.00 0.94 H new ATOM 1064 N ASP A 75 5.148 -10.339 -1.718 1.00 0.54 N ATOM 1065 CA ASP A 75 4.251 -11.391 -2.145 1.00 0.72 C ATOM 1066 C ASP A 75 3.431 -11.926 -0.981 1.00 0.78 C ATOM 1067 O ASP A 75 3.641 -13.039 -0.499 1.00 0.98 O ATOM 1068 CB ASP A 75 5.064 -12.501 -2.770 1.00 1.04 C ATOM 1069 CG ASP A 75 4.200 -13.620 -3.319 1.00 1.31 C ATOM 1070 OD1 ASP A 75 4.413 -14.787 -2.932 1.00 1.45 O ATOM 1071 OD2 ASP A 75 3.307 -13.335 -4.144 1.00 1.55 O ATOM 0 H ASP A 75 6.078 -10.667 -1.455 1.00 0.54 H new ATOM 0 HA ASP A 75 3.552 -10.985 -2.876 1.00 0.72 H new ATOM 0 HB2 ASP A 75 5.674 -12.090 -3.574 1.00 1.04 H new ATOM 0 HB3 ASP A 75 5.749 -12.908 -2.026 1.00 1.04 H new ATOM 1076 N LEU A 76 2.519 -11.107 -0.514 1.00 0.91 N ATOM 1077 CA LEU A 76 1.600 -11.506 0.537 1.00 1.31 C ATOM 1078 C LEU A 76 0.206 -11.750 -0.045 1.00 0.97 C ATOM 1079 O LEU A 76 -0.275 -10.960 -0.859 1.00 0.95 O ATOM 1080 CB LEU A 76 1.533 -10.426 1.617 1.00 1.98 C ATOM 1081 CG LEU A 76 0.809 -10.838 2.899 1.00 2.77 C ATOM 1082 CD1 LEU A 76 1.616 -11.875 3.665 1.00 3.54 C ATOM 1083 CD2 LEU A 76 0.533 -9.627 3.768 1.00 3.31 C ATOM 0 H LEU A 76 2.389 -10.151 -0.846 1.00 0.91 H new ATOM 0 HA LEU A 76 1.962 -12.431 0.985 1.00 1.31 H new ATOM 0 HB2 LEU A 76 2.549 -10.125 1.872 1.00 1.98 H new ATOM 0 HB3 LEU A 76 1.036 -9.549 1.202 1.00 1.98 H new ATOM 0 HG LEU A 76 -0.145 -11.287 2.622 1.00 2.77 H new ATOM 0 HD11 LEU A 76 1.082 -12.153 4.573 1.00 3.54 H new ATOM 0 HD12 LEU A 76 1.758 -12.758 3.042 1.00 3.54 H new ATOM 0 HD13 LEU A 76 2.588 -11.457 3.929 1.00 3.54 H new ATOM 0 HD21 LEU A 76 0.017 -9.940 4.676 1.00 3.31 H new ATOM 0 HD22 LEU A 76 1.475 -9.147 4.033 1.00 3.31 H new ATOM 0 HD23 LEU A 76 -0.092 -8.921 3.221 1.00 3.31 H new ATOM 1095 N PRO A 77 -0.437 -12.868 0.340 1.00 1.11 N ATOM 1096 CA PRO A 77 -1.828 -13.178 -0.049 1.00 1.07 C ATOM 1097 C PRO A 77 -2.834 -12.165 0.536 1.00 0.78 C ATOM 1098 O PRO A 77 -2.420 -11.187 1.162 1.00 0.84 O ATOM 1099 CB PRO A 77 -2.056 -14.585 0.544 1.00 1.63 C ATOM 1100 CG PRO A 77 -0.699 -15.125 0.821 1.00 1.97 C ATOM 1101 CD PRO A 77 0.150 -13.941 1.158 1.00 1.67 C ATOM 0 HA PRO A 77 -1.977 -13.131 -1.128 1.00 1.07 H new ATOM 0 HB2 PRO A 77 -2.652 -14.535 1.455 1.00 1.63 H new ATOM 0 HB3 PRO A 77 -2.597 -15.223 -0.155 1.00 1.63 H new ATOM 0 HG2 PRO A 77 -0.722 -15.837 1.646 1.00 1.97 H new ATOM 0 HG3 PRO A 77 -0.305 -15.655 -0.046 1.00 1.97 H new ATOM 0 HD2 PRO A 77 0.110 -13.705 2.221 1.00 1.67 H new ATOM 0 HD3 PRO A 77 1.197 -14.111 0.909 1.00 1.67 H new ATOM 1109 N PRO A 78 -4.162 -12.361 0.320 1.00 0.60 N ATOM 1110 CA PRO A 78 -5.225 -11.501 0.892 1.00 0.50 C ATOM 1111 C PRO A 78 -5.140 -11.321 2.413 1.00 0.67 C ATOM 1112 O PRO A 78 -4.132 -11.638 3.040 1.00 1.62 O ATOM 1113 CB PRO A 78 -6.525 -12.238 0.535 1.00 0.60 C ATOM 1114 CG PRO A 78 -6.107 -13.586 0.058 1.00 0.76 C ATOM 1115 CD PRO A 78 -4.747 -13.401 -0.537 1.00 0.75 C ATOM 0 HA PRO A 78 -5.146 -10.490 0.492 1.00 0.50 H new ATOM 0 HB2 PRO A 78 -7.182 -12.316 1.402 1.00 0.60 H new ATOM 0 HB3 PRO A 78 -7.078 -11.704 -0.237 1.00 0.60 H new ATOM 0 HG2 PRO A 78 -6.081 -14.301 0.880 1.00 0.76 H new ATOM 0 HG3 PRO A 78 -6.808 -13.975 -0.681 1.00 0.76 H new ATOM 0 HD2 PRO A 78 -4.165 -14.322 -0.512 1.00 0.75 H new ATOM 0 HD3 PRO A 78 -4.800 -13.086 -1.579 1.00 0.75 H new ATOM 1123 N THR A 79 -6.223 -10.800 2.998 1.00 0.55 N ATOM 1124 CA THR A 79 -6.315 -10.487 4.429 1.00 0.40 C ATOM 1125 C THR A 79 -5.260 -9.476 4.881 1.00 0.33 C ATOM 1126 O THR A 79 -5.024 -9.301 6.077 1.00 0.37 O ATOM 1127 CB THR A 79 -6.297 -11.744 5.342 1.00 0.45 C ATOM 1128 OG1 THR A 79 -5.085 -12.491 5.197 1.00 0.52 O ATOM 1129 CG2 THR A 79 -7.483 -12.644 5.033 1.00 0.53 C ATOM 0 H THR A 79 -7.075 -10.580 2.482 1.00 0.55 H new ATOM 0 HA THR A 79 -7.295 -10.024 4.547 1.00 0.40 H new ATOM 0 HB THR A 79 -6.361 -11.392 6.372 1.00 0.45 H new ATOM 0 HG1 THR A 79 -4.462 -11.996 4.625 1.00 0.52 H new ATOM 0 HG21 THR A 79 -7.454 -13.519 5.682 1.00 0.53 H new ATOM 0 HG22 THR A 79 -8.410 -12.096 5.204 1.00 0.53 H new ATOM 0 HG23 THR A 79 -7.436 -12.963 3.992 1.00 0.53 H new ATOM 1137 N LEU A 80 -4.640 -8.796 3.923 1.00 0.32 N ATOM 1138 CA LEU A 80 -3.712 -7.717 4.232 1.00 0.32 C ATOM 1139 C LEU A 80 -4.477 -6.464 4.648 1.00 0.22 C ATOM 1140 O LEU A 80 -4.056 -5.746 5.548 1.00 0.21 O ATOM 1141 CB LEU A 80 -2.807 -7.434 3.028 1.00 0.43 C ATOM 1142 CG LEU A 80 -1.800 -6.293 3.212 1.00 1.21 C ATOM 1143 CD1 LEU A 80 -0.954 -6.503 4.458 1.00 1.91 C ATOM 1144 CD2 LEU A 80 -0.914 -6.165 1.981 1.00 1.97 C ATOM 0 H LEU A 80 -4.764 -8.974 2.926 1.00 0.32 H new ATOM 0 HA LEU A 80 -3.081 -8.022 5.067 1.00 0.32 H new ATOM 0 HB2 LEU A 80 -2.258 -8.344 2.787 1.00 0.43 H new ATOM 0 HB3 LEU A 80 -3.437 -7.204 2.169 1.00 0.43 H new ATOM 0 HG LEU A 80 -2.359 -5.366 3.339 1.00 1.21 H new ATOM 0 HD11 LEU A 80 -0.249 -5.678 4.562 1.00 1.91 H new ATOM 0 HD12 LEU A 80 -1.601 -6.541 5.335 1.00 1.91 H new ATOM 0 HD13 LEU A 80 -0.405 -7.441 4.371 1.00 1.91 H new ATOM 0 HD21 LEU A 80 -0.204 -5.351 2.127 1.00 1.97 H new ATOM 0 HD22 LEU A 80 -0.370 -7.097 1.826 1.00 1.97 H new ATOM 0 HD23 LEU A 80 -1.532 -5.956 1.108 1.00 1.97 H new ATOM 1156 N ILE A 81 -5.610 -6.216 4.000 1.00 0.18 N ATOM 1157 CA ILE A 81 -6.477 -5.097 4.384 1.00 0.13 C ATOM 1158 C ILE A 81 -7.117 -5.389 5.730 1.00 0.15 C ATOM 1159 O ILE A 81 -7.387 -4.496 6.530 1.00 0.16 O ATOM 1160 CB ILE A 81 -7.588 -4.835 3.338 1.00 0.12 C ATOM 1161 CG1 ILE A 81 -6.989 -4.665 1.960 1.00 0.13 C ATOM 1162 CG2 ILE A 81 -8.376 -3.587 3.671 1.00 0.13 C ATOM 1163 CD1 ILE A 81 -5.852 -3.693 1.941 1.00 0.13 C ATOM 0 H ILE A 81 -5.952 -6.767 3.212 1.00 0.18 H new ATOM 0 HA ILE A 81 -5.855 -4.204 4.442 1.00 0.13 H new ATOM 0 HB ILE A 81 -8.254 -5.698 3.356 1.00 0.12 H new ATOM 0 HG12 ILE A 81 -6.641 -5.632 1.598 1.00 0.13 H new ATOM 0 HG13 ILE A 81 -7.763 -4.326 1.271 1.00 0.13 H new ATOM 0 HG21 ILE A 81 -9.148 -3.432 2.917 1.00 0.13 H new ATOM 0 HG22 ILE A 81 -8.842 -3.701 4.649 1.00 0.13 H new ATOM 0 HG23 ILE A 81 -7.706 -2.727 3.687 1.00 0.13 H new ATOM 0 HD11 ILE A 81 -5.461 -3.610 0.927 1.00 0.13 H new ATOM 0 HD12 ILE A 81 -6.202 -2.717 2.275 1.00 0.13 H new ATOM 0 HD13 ILE A 81 -5.063 -4.043 2.607 1.00 0.13 H new ATOM 1175 N PHE A 82 -7.354 -6.664 5.959 1.00 0.20 N ATOM 1176 CA PHE A 82 -7.917 -7.146 7.200 1.00 0.25 C ATOM 1177 C PHE A 82 -6.917 -6.982 8.348 1.00 0.25 C ATOM 1178 O PHE A 82 -7.303 -6.787 9.500 1.00 0.30 O ATOM 1179 CB PHE A 82 -8.308 -8.615 7.027 1.00 0.32 C ATOM 1180 CG PHE A 82 -9.372 -8.852 5.982 1.00 0.36 C ATOM 1181 CD1 PHE A 82 -10.614 -9.336 6.353 1.00 0.46 C ATOM 1182 CD2 PHE A 82 -9.136 -8.596 4.633 1.00 0.34 C ATOM 1183 CE1 PHE A 82 -11.596 -9.563 5.413 1.00 0.52 C ATOM 1184 CE2 PHE A 82 -10.118 -8.822 3.689 1.00 0.40 C ATOM 1185 CZ PHE A 82 -11.349 -9.307 4.079 1.00 0.49 C ATOM 0 H PHE A 82 -7.159 -7.401 5.281 1.00 0.20 H new ATOM 0 HA PHE A 82 -8.802 -6.561 7.450 1.00 0.25 H new ATOM 0 HB2 PHE A 82 -7.419 -9.187 6.761 1.00 0.32 H new ATOM 0 HB3 PHE A 82 -8.661 -9.001 7.983 1.00 0.32 H new ATOM 0 HD1 PHE A 82 -10.817 -9.539 7.394 1.00 0.46 H new ATOM 0 HD2 PHE A 82 -8.174 -8.216 4.322 1.00 0.34 H new ATOM 0 HE1 PHE A 82 -12.560 -9.942 5.720 1.00 0.52 H new ATOM 0 HE2 PHE A 82 -9.922 -8.619 2.646 1.00 0.40 H new ATOM 0 HZ PHE A 82 -12.118 -9.486 3.342 1.00 0.49 H new ATOM 1195 N ASP A 83 -5.632 -7.056 8.020 1.00 0.23 N ATOM 1196 CA ASP A 83 -4.570 -6.902 9.014 1.00 0.25 C ATOM 1197 C ASP A 83 -4.169 -5.436 9.143 1.00 0.24 C ATOM 1198 O ASP A 83 -3.842 -4.955 10.228 1.00 0.38 O ATOM 1199 CB ASP A 83 -3.350 -7.736 8.619 1.00 0.29 C ATOM 1200 CG ASP A 83 -2.298 -7.796 9.709 1.00 0.34 C ATOM 1201 OD1 ASP A 83 -2.437 -8.620 10.634 1.00 0.48 O ATOM 1202 OD2 ASP A 83 -1.314 -7.039 9.635 1.00 0.47 O ATOM 0 H ASP A 83 -5.297 -7.222 7.071 1.00 0.23 H new ATOM 0 HA ASP A 83 -4.947 -7.252 9.975 1.00 0.25 H new ATOM 0 HB2 ASP A 83 -3.672 -8.749 8.376 1.00 0.29 H new ATOM 0 HB3 ASP A 83 -2.907 -7.317 7.716 1.00 0.29 H new ATOM 1207 N HIS A 84 -4.209 -4.733 8.020 1.00 0.14 N ATOM 1208 CA HIS A 84 -3.857 -3.319 7.961 1.00 0.12 C ATOM 1209 C HIS A 84 -4.996 -2.551 7.314 1.00 0.11 C ATOM 1210 O HIS A 84 -5.074 -2.459 6.092 1.00 0.14 O ATOM 1211 CB HIS A 84 -2.577 -3.116 7.156 1.00 0.14 C ATOM 1212 CG HIS A 84 -1.349 -3.643 7.825 1.00 0.19 C ATOM 1213 ND1 HIS A 84 -0.540 -2.883 8.643 1.00 0.22 N ATOM 1214 CD2 HIS A 84 -0.793 -4.870 7.792 1.00 0.25 C ATOM 1215 CE1 HIS A 84 0.458 -3.623 9.080 1.00 0.27 C ATOM 1216 NE2 HIS A 84 0.331 -4.836 8.580 1.00 0.29 N ATOM 0 H HIS A 84 -4.487 -5.127 7.121 1.00 0.14 H new ATOM 0 HA HIS A 84 -3.688 -2.952 8.973 1.00 0.12 H new ATOM 0 HB2 HIS A 84 -2.688 -3.603 6.187 1.00 0.14 H new ATOM 0 HB3 HIS A 84 -2.445 -2.051 6.964 1.00 0.14 H new ATOM 0 HD2 HIS A 84 -1.164 -5.724 7.245 1.00 0.25 H new ATOM 0 HE1 HIS A 84 1.248 -3.292 9.738 1.00 0.27 H new ATOM 0 HE2 HIS A 84 0.962 -5.619 8.750 1.00 0.29 H new ATOM 1225 N PRO A 85 -5.892 -1.991 8.124 1.00 0.10 N ATOM 1226 CA PRO A 85 -7.160 -1.471 7.638 1.00 0.09 C ATOM 1227 C PRO A 85 -7.129 -0.028 7.147 1.00 0.08 C ATOM 1228 O PRO A 85 -8.167 0.502 6.770 1.00 0.09 O ATOM 1229 CB PRO A 85 -8.043 -1.587 8.873 1.00 0.12 C ATOM 1230 CG PRO A 85 -7.119 -1.336 10.015 1.00 0.14 C ATOM 1231 CD PRO A 85 -5.762 -1.839 9.587 1.00 0.13 C ATOM 0 HA PRO A 85 -7.494 -2.019 6.757 1.00 0.09 H new ATOM 0 HB2 PRO A 85 -8.854 -0.859 8.851 1.00 0.12 H new ATOM 0 HB3 PRO A 85 -8.501 -2.573 8.942 1.00 0.12 H new ATOM 0 HG2 PRO A 85 -7.080 -0.274 10.257 1.00 0.14 H new ATOM 0 HG3 PRO A 85 -7.460 -1.855 10.911 1.00 0.14 H new ATOM 0 HD2 PRO A 85 -4.973 -1.134 9.848 1.00 0.13 H new ATOM 0 HD3 PRO A 85 -5.516 -2.786 10.068 1.00 0.13 H new ATOM 1239 N THR A 86 -5.976 0.623 7.135 1.00 0.07 N ATOM 1240 CA THR A 86 -5.914 1.984 6.628 1.00 0.07 C ATOM 1241 C THR A 86 -4.783 2.134 5.610 1.00 0.07 C ATOM 1242 O THR A 86 -3.837 1.347 5.635 1.00 0.07 O ATOM 1243 CB THR A 86 -5.715 3.009 7.760 1.00 0.08 C ATOM 1244 OG1 THR A 86 -4.452 2.797 8.402 1.00 0.09 O ATOM 1245 CG2 THR A 86 -6.831 2.925 8.792 1.00 0.09 C ATOM 0 H THR A 86 -5.089 0.241 7.463 1.00 0.07 H new ATOM 0 HA THR A 86 -6.870 2.184 6.144 1.00 0.07 H new ATOM 0 HB THR A 86 -5.737 4.003 7.313 1.00 0.08 H new ATOM 0 HG1 THR A 86 -4.335 3.455 9.119 1.00 0.09 H new ATOM 0 HG21 THR A 86 -6.658 3.662 9.576 1.00 0.09 H new ATOM 0 HG22 THR A 86 -7.788 3.125 8.310 1.00 0.09 H new ATOM 0 HG23 THR A 86 -6.847 1.927 9.230 1.00 0.09 H new ATOM 1253 N PRO A 87 -4.867 3.107 4.676 1.00 0.08 N ATOM 1254 CA PRO A 87 -3.778 3.373 3.726 1.00 0.09 C ATOM 1255 C PRO A 87 -2.456 3.614 4.442 1.00 0.09 C ATOM 1256 O PRO A 87 -1.389 3.229 3.958 1.00 0.11 O ATOM 1257 CB PRO A 87 -4.238 4.617 2.968 1.00 0.09 C ATOM 1258 CG PRO A 87 -5.721 4.611 3.106 1.00 0.09 C ATOM 1259 CD PRO A 87 -6.022 3.990 4.444 1.00 0.08 C ATOM 0 HA PRO A 87 -3.592 2.528 3.063 1.00 0.09 H new ATOM 0 HB2 PRO A 87 -3.804 5.523 3.391 1.00 0.09 H new ATOM 0 HB3 PRO A 87 -3.937 4.578 1.921 1.00 0.09 H new ATOM 0 HG2 PRO A 87 -6.120 5.624 3.049 1.00 0.09 H new ATOM 0 HG3 PRO A 87 -6.184 4.041 2.300 1.00 0.09 H new ATOM 0 HD2 PRO A 87 -6.115 4.744 5.226 1.00 0.08 H new ATOM 0 HD3 PRO A 87 -6.958 3.432 4.427 1.00 0.08 H new ATOM 1267 N HIS A 88 -2.550 4.234 5.611 1.00 0.09 N ATOM 1268 CA HIS A 88 -1.405 4.396 6.492 1.00 0.09 C ATOM 1269 C HIS A 88 -0.902 3.018 6.915 1.00 0.08 C ATOM 1270 O HIS A 88 0.275 2.713 6.769 1.00 0.09 O ATOM 1271 CB HIS A 88 -1.799 5.228 7.719 1.00 0.12 C ATOM 1272 CG HIS A 88 -0.654 5.601 8.611 1.00 0.19 C ATOM 1273 ND1 HIS A 88 0.278 6.563 8.286 1.00 0.28 N ATOM 1274 CD2 HIS A 88 -0.298 5.135 9.828 1.00 0.23 C ATOM 1275 CE1 HIS A 88 1.158 6.666 9.262 1.00 0.33 C ATOM 1276 NE2 HIS A 88 0.831 5.812 10.214 1.00 0.30 N ATOM 0 H HIS A 88 -3.416 4.635 5.972 1.00 0.09 H new ATOM 0 HA HIS A 88 -0.608 4.922 5.967 1.00 0.09 H new ATOM 0 HB2 HIS A 88 -2.292 6.140 7.381 1.00 0.12 H new ATOM 0 HB3 HIS A 88 -2.530 4.668 8.302 1.00 0.12 H new ATOM 0 HD2 HIS A 88 -0.809 4.370 10.394 1.00 0.23 H new ATOM 0 HE1 HIS A 88 2.004 7.337 9.280 1.00 0.33 H new ATOM 0 HE2 HIS A 88 1.334 5.678 11.091 1.00 0.30 H new ATOM 1285 N ALA A 89 -1.824 2.188 7.401 1.00 0.09 N ATOM 1286 CA ALA A 89 -1.511 0.835 7.864 1.00 0.10 C ATOM 1287 C ALA A 89 -0.844 -0.018 6.790 1.00 0.09 C ATOM 1288 O ALA A 89 0.229 -0.574 7.021 1.00 0.10 O ATOM 1289 CB ALA A 89 -2.774 0.144 8.340 1.00 0.12 C ATOM 0 H ALA A 89 -2.810 2.434 7.485 1.00 0.09 H new ATOM 0 HA ALA A 89 -0.802 0.941 8.686 1.00 0.10 H new ATOM 0 HB1 ALA A 89 -2.531 -0.862 8.683 1.00 0.12 H new ATOM 0 HB2 ALA A 89 -3.212 0.711 9.161 1.00 0.12 H new ATOM 0 HB3 ALA A 89 -3.488 0.085 7.519 1.00 0.12 H new ATOM 1295 N LEU A 90 -1.495 -0.164 5.635 1.00 0.10 N ATOM 1296 CA LEU A 90 -0.933 -0.939 4.527 1.00 0.11 C ATOM 1297 C LEU A 90 0.458 -0.460 4.196 1.00 0.11 C ATOM 1298 O LEU A 90 1.372 -1.257 3.963 1.00 0.12 O ATOM 1299 CB LEU A 90 -1.802 -0.797 3.284 1.00 0.13 C ATOM 1300 CG LEU A 90 -2.253 -2.105 2.643 1.00 0.25 C ATOM 1301 CD1 LEU A 90 -2.903 -3.006 3.670 1.00 0.73 C ATOM 1302 CD2 LEU A 90 -3.221 -1.829 1.509 1.00 0.68 C ATOM 0 H LEU A 90 -2.410 0.243 5.442 1.00 0.10 H new ATOM 0 HA LEU A 90 -0.898 -1.983 4.837 1.00 0.11 H new ATOM 0 HB2 LEU A 90 -2.687 -0.217 3.546 1.00 0.13 H new ATOM 0 HB3 LEU A 90 -1.251 -0.220 2.541 1.00 0.13 H new ATOM 0 HG LEU A 90 -1.374 -2.611 2.243 1.00 0.25 H new ATOM 0 HD11 LEU A 90 -3.218 -3.934 3.193 1.00 0.73 H new ATOM 0 HD12 LEU A 90 -2.188 -3.230 4.462 1.00 0.73 H new ATOM 0 HD13 LEU A 90 -3.772 -2.504 4.096 1.00 0.73 H new ATOM 0 HD21 LEU A 90 -3.535 -2.772 1.061 1.00 0.68 H new ATOM 0 HD22 LEU A 90 -4.094 -1.303 1.896 1.00 0.68 H new ATOM 0 HD23 LEU A 90 -2.731 -1.214 0.754 1.00 0.68 H new ATOM 1314 N THR A 91 0.604 0.849 4.184 1.00 0.11 N ATOM 1315 CA THR A 91 1.876 1.463 3.927 1.00 0.12 C ATOM 1316 C THR A 91 2.894 1.033 4.978 1.00 0.12 C ATOM 1317 O THR A 91 4.012 0.637 4.650 1.00 0.13 O ATOM 1318 CB THR A 91 1.736 3.001 3.921 1.00 0.12 C ATOM 1319 OG1 THR A 91 1.080 3.432 2.726 1.00 0.13 O ATOM 1320 CG2 THR A 91 3.081 3.696 4.070 1.00 0.13 C ATOM 0 H THR A 91 -0.156 1.508 4.352 1.00 0.11 H new ATOM 0 HA THR A 91 2.226 1.139 2.947 1.00 0.12 H new ATOM 0 HB THR A 91 1.130 3.280 4.783 1.00 0.12 H new ATOM 0 HG1 THR A 91 0.112 3.457 2.875 1.00 0.13 H new ATOM 0 HG21 THR A 91 2.935 4.776 4.061 1.00 0.13 H new ATOM 0 HG22 THR A 91 3.541 3.400 5.013 1.00 0.13 H new ATOM 0 HG23 THR A 91 3.732 3.410 3.243 1.00 0.13 H new ATOM 1328 N GLN A 92 2.480 1.094 6.239 1.00 0.11 N ATOM 1329 CA GLN A 92 3.315 0.686 7.361 1.00 0.12 C ATOM 1330 C GLN A 92 3.837 -0.735 7.169 1.00 0.13 C ATOM 1331 O GLN A 92 4.983 -1.040 7.507 1.00 0.16 O ATOM 1332 CB GLN A 92 2.515 0.779 8.662 1.00 0.12 C ATOM 1333 CG GLN A 92 2.066 2.186 9.006 1.00 0.16 C ATOM 1334 CD GLN A 92 1.581 2.304 10.435 1.00 0.47 C ATOM 1335 OE1 GLN A 92 0.405 2.080 10.724 1.00 1.42 O ATOM 1336 NE2 GLN A 92 2.475 2.675 11.336 1.00 1.06 N ATOM 0 H GLN A 92 1.555 1.428 6.511 1.00 0.11 H new ATOM 0 HA GLN A 92 4.172 1.357 7.413 1.00 0.12 H new ATOM 0 HB2 GLN A 92 1.638 0.137 8.585 1.00 0.12 H new ATOM 0 HB3 GLN A 92 3.123 0.392 9.480 1.00 0.12 H new ATOM 0 HG2 GLN A 92 2.894 2.877 8.848 1.00 0.16 H new ATOM 0 HG3 GLN A 92 1.267 2.485 8.328 1.00 0.16 H new ATOM 0 HE21 GLN A 92 3.440 2.851 11.055 1.00 1.06 H new ATOM 0 HE22 GLN A 92 2.200 2.785 12.312 1.00 1.06 H new ATOM 1345 N HIS A 93 2.990 -1.592 6.608 1.00 0.14 N ATOM 1346 CA HIS A 93 3.351 -2.978 6.329 1.00 0.17 C ATOM 1347 C HIS A 93 4.544 -3.056 5.378 1.00 0.19 C ATOM 1348 O HIS A 93 5.577 -3.626 5.717 1.00 0.21 O ATOM 1349 CB HIS A 93 2.146 -3.721 5.732 1.00 0.20 C ATOM 1350 CG HIS A 93 2.438 -5.123 5.277 1.00 0.27 C ATOM 1351 ND1 HIS A 93 2.521 -6.193 6.139 1.00 0.31 N ATOM 1352 CD2 HIS A 93 2.653 -5.627 4.036 1.00 0.36 C ATOM 1353 CE1 HIS A 93 2.776 -7.290 5.457 1.00 0.38 C ATOM 1354 NE2 HIS A 93 2.861 -6.978 4.179 1.00 0.41 N ATOM 0 H HIS A 93 2.038 -1.347 6.335 1.00 0.14 H new ATOM 0 HA HIS A 93 3.638 -3.453 7.267 1.00 0.17 H new ATOM 0 HB2 HIS A 93 1.350 -3.753 6.476 1.00 0.20 H new ATOM 0 HB3 HIS A 93 1.767 -3.150 4.885 1.00 0.20 H new ATOM 0 HD1 HIS A 93 2.403 -6.144 7.151 1.00 0.31 H new ATOM 0 HD2 HIS A 93 2.659 -5.071 3.110 1.00 0.36 H new ATOM 0 HE1 HIS A 93 2.895 -8.279 5.874 1.00 0.38 H new ATOM 1363 N LEU A 94 4.409 -2.458 4.205 1.00 0.18 N ATOM 1364 CA LEU A 94 5.427 -2.563 3.168 1.00 0.21 C ATOM 1365 C LEU A 94 6.633 -1.694 3.495 1.00 0.22 C ATOM 1366 O LEU A 94 7.749 -2.010 3.105 1.00 0.31 O ATOM 1367 CB LEU A 94 4.806 -2.167 1.830 1.00 0.19 C ATOM 1368 CG LEU A 94 3.569 -2.993 1.464 1.00 0.21 C ATOM 1369 CD1 LEU A 94 2.759 -2.334 0.378 1.00 0.21 C ATOM 1370 CD2 LEU A 94 3.966 -4.390 1.018 1.00 0.27 C ATOM 0 H LEU A 94 3.601 -1.892 3.945 1.00 0.18 H new ATOM 0 HA LEU A 94 5.784 -3.591 3.110 1.00 0.21 H new ATOM 0 HB2 LEU A 94 4.533 -1.112 1.863 1.00 0.19 H new ATOM 0 HB3 LEU A 94 5.553 -2.278 1.044 1.00 0.19 H new ATOM 0 HG LEU A 94 2.954 -3.059 2.362 1.00 0.21 H new ATOM 0 HD11 LEU A 94 1.890 -2.951 0.147 1.00 0.21 H new ATOM 0 HD12 LEU A 94 2.427 -1.352 0.716 1.00 0.21 H new ATOM 0 HD13 LEU A 94 3.372 -2.222 -0.516 1.00 0.21 H new ATOM 0 HD21 LEU A 94 3.072 -4.958 0.763 1.00 0.27 H new ATOM 0 HD22 LEU A 94 4.614 -4.323 0.144 1.00 0.27 H new ATOM 0 HD23 LEU A 94 4.497 -4.893 1.826 1.00 0.27 H new ATOM 1382 N HIS A 95 6.410 -0.642 4.273 1.00 0.18 N ATOM 1383 CA HIS A 95 7.482 0.276 4.647 1.00 0.20 C ATOM 1384 C HIS A 95 8.434 -0.416 5.610 1.00 0.26 C ATOM 1385 O HIS A 95 9.643 -0.197 5.576 1.00 0.39 O ATOM 1386 CB HIS A 95 6.899 1.536 5.304 1.00 0.20 C ATOM 1387 CG HIS A 95 7.915 2.576 5.665 1.00 0.25 C ATOM 1388 ND1 HIS A 95 8.454 2.688 6.925 1.00 0.37 N ATOM 1389 CD2 HIS A 95 8.470 3.571 4.931 1.00 0.26 C ATOM 1390 CE1 HIS A 95 9.292 3.704 6.955 1.00 0.43 C ATOM 1391 NE2 HIS A 95 9.321 4.260 5.760 1.00 0.36 N ATOM 0 H HIS A 95 5.496 -0.402 4.658 1.00 0.18 H new ATOM 0 HA HIS A 95 8.026 0.570 3.749 1.00 0.20 H new ATOM 0 HB2 HIS A 95 6.169 1.979 4.626 1.00 0.20 H new ATOM 0 HB3 HIS A 95 6.360 1.244 6.206 1.00 0.20 H new ATOM 0 HD2 HIS A 95 8.279 3.782 3.889 1.00 0.26 H new ATOM 0 HE1 HIS A 95 9.860 4.027 7.815 1.00 0.43 H new ATOM 0 HE2 HIS A 95 9.883 5.069 5.495 1.00 0.36 H new ATOM 1400 N THR A 96 7.878 -1.268 6.453 1.00 0.22 N ATOM 1401 CA THR A 96 8.656 -2.004 7.416 1.00 0.27 C ATOM 1402 C THR A 96 9.218 -3.272 6.775 1.00 0.32 C ATOM 1403 O THR A 96 10.364 -3.652 7.016 1.00 0.40 O ATOM 1404 CB THR A 96 7.777 -2.337 8.649 1.00 0.35 C ATOM 1405 OG1 THR A 96 8.177 -1.536 9.769 1.00 0.62 O ATOM 1406 CG2 THR A 96 7.826 -3.811 9.018 1.00 0.31 C ATOM 0 H THR A 96 6.878 -1.464 6.484 1.00 0.22 H new ATOM 0 HA THR A 96 9.497 -1.397 7.749 1.00 0.27 H new ATOM 0 HB THR A 96 6.746 -2.107 8.381 1.00 0.35 H new ATOM 0 HG1 THR A 96 7.615 -1.752 10.543 1.00 0.62 H new ATOM 0 HG21 THR A 96 7.193 -3.990 9.887 1.00 0.31 H new ATOM 0 HG22 THR A 96 7.467 -4.408 8.180 1.00 0.31 H new ATOM 0 HG23 THR A 96 8.852 -4.094 9.252 1.00 0.31 H new ATOM 1414 N ARG A 97 8.415 -3.900 5.924 1.00 0.34 N ATOM 1415 CA ARG A 97 8.801 -5.154 5.293 1.00 0.45 C ATOM 1416 C ARG A 97 9.884 -4.967 4.246 1.00 0.57 C ATOM 1417 O ARG A 97 10.530 -5.931 3.840 1.00 0.67 O ATOM 1418 CB ARG A 97 7.586 -5.829 4.678 1.00 0.58 C ATOM 1419 CG ARG A 97 6.684 -6.465 5.714 1.00 1.52 C ATOM 1420 CD ARG A 97 7.350 -7.670 6.350 1.00 2.27 C ATOM 1421 NE ARG A 97 6.574 -8.231 7.454 1.00 3.09 N ATOM 1422 CZ ARG A 97 7.090 -9.038 8.378 1.00 3.77 C ATOM 1423 NH1 ARG A 97 8.370 -9.388 8.318 1.00 3.78 N ATOM 1424 NH2 ARG A 97 6.326 -9.502 9.357 1.00 4.68 N ATOM 0 H ARG A 97 7.492 -3.560 5.656 1.00 0.34 H new ATOM 0 HA ARG A 97 9.216 -5.792 6.073 1.00 0.45 H new ATOM 0 HB2 ARG A 97 7.017 -5.094 4.109 1.00 0.58 H new ATOM 0 HB3 ARG A 97 7.917 -6.592 3.973 1.00 0.58 H new ATOM 0 HG2 ARG A 97 6.436 -5.734 6.484 1.00 1.52 H new ATOM 0 HG3 ARG A 97 5.746 -6.767 5.248 1.00 1.52 H new ATOM 0 HD2 ARG A 97 7.501 -8.438 5.591 1.00 2.27 H new ATOM 0 HD3 ARG A 97 8.337 -7.384 6.714 1.00 2.27 H new ATOM 0 HE ARG A 97 5.585 -7.991 7.520 1.00 3.09 H new ATOM 0 HH11 ARG A 97 8.960 -9.038 7.563 1.00 3.78 H new ATOM 0 HH12 ARG A 97 8.763 -10.007 9.027 1.00 3.78 H new ATOM 0 HH21 ARG A 97 5.341 -9.241 9.403 1.00 4.68 H new ATOM 0 HH22 ARG A 97 6.723 -10.120 10.064 1.00 4.68 H new ATOM 1438 N LEU A 98 10.051 -3.737 3.788 1.00 0.62 N ATOM 1439 CA LEU A 98 11.170 -3.397 2.908 1.00 0.78 C ATOM 1440 C LEU A 98 12.480 -3.936 3.465 1.00 0.92 C ATOM 1441 O LEU A 98 13.264 -4.567 2.754 1.00 1.19 O ATOM 1442 CB LEU A 98 11.287 -1.885 2.725 1.00 0.78 C ATOM 1443 CG LEU A 98 10.964 -1.356 1.321 1.00 0.68 C ATOM 1444 CD1 LEU A 98 10.921 -2.479 0.293 1.00 1.14 C ATOM 1445 CD2 LEU A 98 9.657 -0.606 1.329 1.00 1.00 C ATOM 0 H LEU A 98 9.432 -2.957 4.007 1.00 0.62 H new ATOM 0 HA LEU A 98 10.973 -3.858 1.940 1.00 0.78 H new ATOM 0 HB2 LEU A 98 10.621 -1.399 3.438 1.00 0.78 H new ATOM 0 HB3 LEU A 98 12.303 -1.584 2.981 1.00 0.78 H new ATOM 0 HG LEU A 98 11.764 -0.674 1.035 1.00 0.68 H new ATOM 0 HD11 LEU A 98 10.690 -2.065 -0.688 1.00 1.14 H new ATOM 0 HD12 LEU A 98 11.890 -2.977 0.258 1.00 1.14 H new ATOM 0 HD13 LEU A 98 10.153 -3.200 0.573 1.00 1.14 H new ATOM 0 HD21 LEU A 98 9.443 -0.238 0.326 1.00 1.00 H new ATOM 0 HD22 LEU A 98 8.857 -1.273 1.649 1.00 1.00 H new ATOM 0 HD23 LEU A 98 9.725 0.236 2.018 1.00 1.00 H new ATOM 1457 N THR A 99 12.698 -3.689 4.744 1.00 0.85 N ATOM 1458 CA THR A 99 13.886 -4.162 5.425 1.00 1.08 C ATOM 1459 C THR A 99 13.620 -5.503 6.109 1.00 1.13 C ATOM 1460 O THR A 99 14.435 -6.425 6.026 1.00 1.66 O ATOM 1461 CB THR A 99 14.391 -3.117 6.448 1.00 1.19 C ATOM 1462 OG1 THR A 99 15.214 -3.739 7.443 1.00 1.61 O ATOM 1463 CG2 THR A 99 13.229 -2.383 7.110 1.00 1.07 C ATOM 0 H THR A 99 12.059 -3.158 5.336 1.00 0.85 H new ATOM 0 HA THR A 99 14.667 -4.308 4.678 1.00 1.08 H new ATOM 0 HB THR A 99 14.989 -2.386 5.904 1.00 1.19 H new ATOM 0 HG1 THR A 99 15.525 -3.062 8.080 1.00 1.61 H new ATOM 0 HG21 THR A 99 13.617 -1.656 7.823 1.00 1.07 H new ATOM 0 HG22 THR A 99 12.643 -1.868 6.349 1.00 1.07 H new ATOM 0 HG23 THR A 99 12.595 -3.100 7.632 1.00 1.07 H new ATOM 1471 N GLN A 100 12.474 -5.604 6.774 1.00 0.75 N ATOM 1472 CA GLN A 100 12.076 -6.832 7.462 1.00 0.85 C ATOM 1473 C GLN A 100 11.623 -7.909 6.477 1.00 1.01 C ATOM 1474 O GLN A 100 10.449 -8.287 6.451 1.00 1.19 O ATOM 1475 CB GLN A 100 10.950 -6.535 8.445 1.00 0.77 C ATOM 1476 CG GLN A 100 11.302 -5.480 9.475 1.00 0.81 C ATOM 1477 CD GLN A 100 12.337 -5.957 10.472 1.00 1.52 C ATOM 1478 OE1 GLN A 100 11.997 -6.517 11.516 1.00 2.10 O ATOM 1479 NE2 GLN A 100 13.606 -5.739 10.163 1.00 2.19 N ATOM 0 H GLN A 100 11.798 -4.844 6.853 1.00 0.75 H new ATOM 0 HA GLN A 100 12.947 -7.208 7.998 1.00 0.85 H new ATOM 0 HB2 GLN A 100 10.071 -6.208 7.889 1.00 0.77 H new ATOM 0 HB3 GLN A 100 10.677 -7.456 8.960 1.00 0.77 H new ATOM 0 HG2 GLN A 100 11.677 -4.592 8.966 1.00 0.81 H new ATOM 0 HG3 GLN A 100 10.399 -5.184 10.009 1.00 0.81 H new ATOM 0 HE21 GLN A 100 13.845 -5.272 9.288 1.00 2.19 H new ATOM 0 HE22 GLN A 100 14.345 -6.038 10.800 1.00 2.19 H new ATOM 1488 N SER A 101 12.557 -8.400 5.680 1.00 1.26 N ATOM 1489 CA SER A 101 12.268 -9.439 4.709 1.00 1.48 C ATOM 1490 C SER A 101 13.554 -10.127 4.271 1.00 1.84 C ATOM 1491 O SER A 101 14.661 -9.685 4.598 1.00 2.05 O ATOM 1492 CB SER A 101 11.538 -8.856 3.495 1.00 1.64 C ATOM 1493 OG SER A 101 11.238 -9.849 2.527 1.00 2.32 O ATOM 0 H SER A 101 13.529 -8.092 5.688 1.00 1.26 H new ATOM 0 HA SER A 101 11.619 -10.177 5.180 1.00 1.48 H new ATOM 0 HB2 SER A 101 10.615 -8.378 3.822 1.00 1.64 H new ATOM 0 HB3 SER A 101 12.154 -8.080 3.040 1.00 1.64 H new ATOM 0 HG SER A 101 10.771 -9.437 1.770 1.00 2.32 H new ATOM 1499 N HIS A 102 13.391 -11.201 3.524 1.00 2.10 N ATOM 1500 CA HIS A 102 14.509 -11.989 3.039 1.00 2.55 C ATOM 1501 C HIS A 102 14.126 -12.690 1.743 1.00 2.90 C ATOM 1502 O HIS A 102 13.229 -13.557 1.773 1.00 3.23 O ATOM 1503 CB HIS A 102 14.999 -13.003 4.089 1.00 2.94 C ATOM 1504 CG HIS A 102 13.944 -13.932 4.607 1.00 3.11 C ATOM 1505 ND1 HIS A 102 14.064 -15.305 4.589 1.00 3.76 N ATOM 1506 CD2 HIS A 102 12.752 -13.669 5.178 1.00 3.06 C ATOM 1507 CE1 HIS A 102 12.987 -15.844 5.126 1.00 4.18 C ATOM 1508 NE2 HIS A 102 12.175 -14.872 5.494 1.00 3.79 N ATOM 1509 OXT HIS A 102 14.708 -12.353 0.694 1.00 3.31 O ATOM 0 H HIS A 102 12.478 -11.553 3.235 1.00 2.10 H new ATOM 0 HA HIS A 102 15.339 -11.310 2.845 1.00 2.55 H new ATOM 0 HB2 HIS A 102 15.803 -13.596 3.653 1.00 2.94 H new ATOM 0 HB3 HIS A 102 15.426 -12.456 4.930 1.00 2.94 H new ATOM 0 HD2 HIS A 102 12.329 -12.691 5.354 1.00 3.06 H new ATOM 0 HE1 HIS A 102 12.801 -16.901 5.244 1.00 4.18 H new ATOM 0 HE2 HIS A 102 11.266 -14.995 5.941 1.00 3.79 H new TER 1518 HIS A 102