USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 438 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 NoAdj-H: C 35 HIS HD1 : C 35 HIS ND1 : C 101 ZNZN :(H bumps) USER MOD Set 1.1: C 28 THR OG1 : rot -67:sc= 0.735 USER MOD Set 1.2: C 29 HIS : no HD1:sc= -0.0822 X(o=0.65,f=0.58) USER MOD Single : C 1 GLY N :NH3+ -120:sc= 0.115 (180deg=0) USER MOD Single : C 3 MET CE :methyl -164:sc= -0.0686 (180deg=-0.431) USER MOD Single : C 6 GLN : amide:sc= -0.848 K(o=-0.85,f=-2.3!) USER MOD Single : C 7 GLN :FLIP amide:sc= 0 F(o=-0.85,f=0) USER MOD Single : C 8 ASN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : C 22 THR OG1 : rot 66:sc= 1.17 USER MOD Single : C 39 HIS : no HD1:sc= -1.88 K(o=-1.9,f=-2.8!) USER MOD Single : C 44 THR OG1 : rot 180:sc= 0 USER MOD Single : C 45 SER OG : rot 180:sc= 0 USER MOD Single : C 49 THR OG1 : rot 180:sc= 0 USER MOD Single : C 55 SER OG : rot 180:sc= 0 USER MOD Single : C 57 SER OG : rot -150:sc= 0 USER MOD Single : C 61 THR OG1 : rot 42:sc= 0.0883 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 11.294 0.229 -7.525 1.00 20.38 N ATOM 2 CA GLY C 1 12.323 -0.001 -6.483 1.00 19.89 C ATOM 3 C GLY C 1 13.459 0.989 -6.595 1.00 19.10 C ATOM 4 O GLY C 1 13.489 1.797 -7.524 1.00 18.87 O ATOM 0 H1 GLY C 1 10.381 0.437 -7.072 1.00 20.38 H new ATOM 0 H2 GLY C 1 11.576 1.034 -8.120 1.00 20.38 H new ATOM 0 H3 GLY C 1 11.201 -0.622 -8.115 1.00 20.38 H new ATOM 0 HA2 GLY C 1 11.867 0.078 -5.496 1.00 19.89 H new ATOM 0 HA3 GLY C 1 12.713 -1.015 -6.573 1.00 19.89 H new ATOM 10 N ALA C 2 14.392 0.938 -5.654 1.00 18.81 N ATOM 11 CA ALA C 2 15.533 1.839 -5.678 1.00 18.18 C ATOM 12 C ALA C 2 16.839 1.071 -5.511 1.00 17.47 C ATOM 13 O ALA C 2 17.602 0.917 -6.461 1.00 17.29 O ATOM 14 CB ALA C 2 15.388 2.905 -4.602 1.00 18.51 C ATOM 0 H ALA C 2 14.381 0.286 -4.870 1.00 18.81 H new ATOM 0 HA ALA C 2 15.560 2.332 -6.650 1.00 18.18 H new ATOM 0 HB1 ALA C 2 16.250 3.572 -4.632 1.00 18.51 H new ATOM 0 HB2 ALA C 2 14.478 3.479 -4.779 1.00 18.51 H new ATOM 0 HB3 ALA C 2 15.332 2.429 -3.623 1.00 18.51 H new ATOM 20 N MET C 3 17.085 0.574 -4.307 1.00 17.21 N ATOM 21 CA MET C 3 18.300 -0.184 -4.035 1.00 16.67 C ATOM 22 C MET C 3 17.991 -1.670 -3.896 1.00 16.02 C ATOM 23 O MET C 3 18.793 -2.520 -4.278 1.00 15.80 O ATOM 24 CB MET C 3 18.998 0.340 -2.771 1.00 16.93 C ATOM 25 CG MET C 3 18.153 0.245 -1.510 1.00 17.23 C ATOM 26 SD MET C 3 18.947 0.986 -0.069 1.00 17.56 S ATOM 27 CE MET C 3 20.427 -0.017 0.067 1.00 18.06 C ATOM 0 H MET C 3 16.463 0.681 -3.506 1.00 17.21 H new ATOM 0 HA MET C 3 18.976 -0.052 -4.880 1.00 16.67 H new ATOM 0 HB2 MET C 3 19.921 -0.220 -2.620 1.00 16.93 H new ATOM 0 HB3 MET C 3 19.279 1.381 -2.929 1.00 16.93 H new ATOM 0 HG2 MET C 3 17.196 0.737 -1.683 1.00 17.23 H new ATOM 0 HG3 MET C 3 17.939 -0.803 -1.301 1.00 17.23 H new ATOM 0 HE1 MET C 3 20.871 0.121 1.053 1.00 18.06 H new ATOM 0 HE2 MET C 3 20.169 -1.067 -0.070 1.00 18.06 H new ATOM 0 HE3 MET C 3 21.142 0.284 -0.699 1.00 18.06 H new ATOM 37 N GLU C 4 16.814 -1.979 -3.364 1.00 15.89 N ATOM 38 CA GLU C 4 16.403 -3.362 -3.172 1.00 15.45 C ATOM 39 C GLU C 4 15.690 -3.886 -4.412 1.00 14.85 C ATOM 40 O GLU C 4 14.458 -3.880 -4.486 1.00 14.73 O ATOM 41 CB GLU C 4 15.490 -3.487 -1.952 1.00 15.88 C ATOM 42 CG GLU C 4 16.146 -3.062 -0.650 1.00 16.30 C ATOM 43 CD GLU C 4 15.218 -3.203 0.536 1.00 16.61 C ATOM 44 OE1 GLU C 4 14.471 -2.244 0.830 1.00 16.78 O ATOM 45 OE2 GLU C 4 15.229 -4.271 1.181 1.00 16.83 O ATOM 0 H GLU C 4 16.128 -1.289 -3.058 1.00 15.89 H new ATOM 0 HA GLU C 4 17.298 -3.961 -3.003 1.00 15.45 H new ATOM 0 HB2 GLU C 4 14.598 -2.881 -2.113 1.00 15.88 H new ATOM 0 HB3 GLU C 4 15.160 -4.522 -1.861 1.00 15.88 H new ATOM 0 HG2 GLU C 4 17.039 -3.664 -0.483 1.00 16.30 H new ATOM 0 HG3 GLU C 4 16.472 -2.025 -0.732 1.00 16.30 H new ATOM 52 N GLY C 5 16.466 -4.325 -5.386 1.00 14.66 N ATOM 53 CA GLY C 5 15.897 -4.851 -6.606 1.00 14.26 C ATOM 54 C GLY C 5 16.958 -5.186 -7.628 1.00 13.87 C ATOM 55 O GLY C 5 18.151 -5.024 -7.369 1.00 13.77 O ATOM 0 H GLY C 5 17.485 -4.327 -5.354 1.00 14.66 H new ATOM 0 HA2 GLY C 5 15.317 -5.746 -6.379 1.00 14.26 H new ATOM 0 HA3 GLY C 5 15.206 -4.121 -7.027 1.00 14.26 H new ATOM 59 N GLN C 6 16.522 -5.642 -8.791 1.00 13.82 N ATOM 60 CA GLN C 6 17.431 -6.015 -9.865 1.00 13.64 C ATOM 61 C GLN C 6 17.091 -5.249 -11.139 1.00 12.68 C ATOM 62 O GLN C 6 17.555 -5.597 -12.227 1.00 12.45 O ATOM 63 CB GLN C 6 17.345 -7.521 -10.127 1.00 14.30 C ATOM 64 CG GLN C 6 15.938 -7.991 -10.466 1.00 14.92 C ATOM 65 CD GLN C 6 15.870 -9.460 -10.834 1.00 15.49 C ATOM 66 OE1 GLN C 6 15.022 -9.870 -11.626 1.00 15.79 O ATOM 67 NE2 GLN C 6 16.756 -10.263 -10.268 1.00 15.80 N ATOM 0 H GLN C 6 15.535 -5.764 -9.017 1.00 13.82 H new ATOM 0 HA GLN C 6 18.447 -5.762 -9.563 1.00 13.64 H new ATOM 0 HB2 GLN C 6 18.015 -7.779 -10.947 1.00 14.30 H new ATOM 0 HB3 GLN C 6 17.698 -8.057 -9.246 1.00 14.30 H new ATOM 0 HG2 GLN C 6 15.285 -7.807 -9.613 1.00 14.92 H new ATOM 0 HG3 GLN C 6 15.554 -7.397 -11.296 1.00 14.92 H new ATOM 0 HE21 GLN C 6 17.444 -9.885 -9.616 1.00 15.80 H new ATOM 0 HE22 GLN C 6 16.752 -11.260 -10.483 1.00 15.80 H new ATOM 76 N GLN C 7 16.274 -4.208 -10.986 1.00 12.28 N ATOM 77 CA GLN C 7 15.787 -3.410 -12.112 1.00 11.51 C ATOM 78 C GLN C 7 15.016 -4.278 -13.104 1.00 10.75 C ATOM 79 O GLN C 7 15.236 -4.211 -14.312 1.00 10.49 O ATOM 80 CB GLN C 7 16.938 -2.684 -12.820 1.00 11.80 C ATOM 81 CG GLN C 7 17.581 -1.591 -11.980 1.00 12.20 C ATOM 82 CD GLN C 7 18.657 -0.827 -12.731 1.00 12.74 C ATOM 83 OE1 GLN C 7 19.348 -1.503 -13.635 1.00 12.97 O flip ATOM 84 NE2 GLN C 7 18.869 0.363 -12.494 1.00 13.13 N flip ATOM 0 H GLN C 7 15.931 -3.893 -10.079 1.00 12.28 H new ATOM 0 HA GLN C 7 15.108 -2.658 -11.711 1.00 11.51 H new ATOM 0 HB2 GLN C 7 17.700 -3.413 -13.097 1.00 11.80 H new ATOM 0 HB3 GLN C 7 16.565 -2.246 -13.746 1.00 11.80 H new ATOM 0 HG2 GLN C 7 16.811 -0.894 -11.648 1.00 12.20 H new ATOM 0 HG3 GLN C 7 18.015 -2.036 -11.085 1.00 12.20 H new ATOM 0 HE21 GLN C 7 18.315 0.849 -11.789 1.00 13.13 H new ATOM 0 HE22 GLN C 7 19.599 0.862 -13.002 1.00 13.13 H new ATOM 93 N ASN C 8 14.109 -5.095 -12.585 1.00 10.61 N ATOM 94 CA ASN C 8 13.297 -5.967 -13.424 1.00 10.12 C ATOM 95 C ASN C 8 11.962 -6.257 -12.753 1.00 9.04 C ATOM 96 O ASN C 8 10.899 -5.984 -13.311 1.00 8.88 O ATOM 97 CB ASN C 8 14.031 -7.283 -13.709 1.00 10.85 C ATOM 98 CG ASN C 8 13.246 -8.202 -14.629 1.00 11.31 C ATOM 99 OD1 ASN C 8 12.425 -9.002 -14.179 1.00 11.47 O ATOM 100 ND2 ASN C 8 13.495 -8.101 -15.924 1.00 11.74 N ATOM 0 H ASN C 8 13.917 -5.172 -11.586 1.00 10.61 H new ATOM 0 HA ASN C 8 13.116 -5.455 -14.369 1.00 10.12 H new ATOM 0 HB2 ASN C 8 14.999 -7.065 -14.160 1.00 10.85 H new ATOM 0 HB3 ASN C 8 14.226 -7.797 -12.768 1.00 10.85 H new ATOM 0 HD21 ASN C 8 13.000 -8.698 -16.587 1.00 11.74 H new ATOM 0 HD22 ASN C 8 14.182 -7.426 -16.260 1.00 11.74 H new ATOM 107 N LEU C 9 12.025 -6.804 -11.550 1.00 8.49 N ATOM 108 CA LEU C 9 10.825 -7.156 -10.809 1.00 7.55 C ATOM 109 C LEU C 9 10.570 -6.154 -9.693 1.00 6.52 C ATOM 110 O LEU C 9 11.438 -5.914 -8.852 1.00 6.53 O ATOM 111 CB LEU C 9 10.957 -8.567 -10.226 1.00 7.88 C ATOM 112 CG LEU C 9 9.767 -9.043 -9.388 1.00 8.24 C ATOM 113 CD1 LEU C 9 8.511 -9.134 -10.239 1.00 8.67 C ATOM 114 CD2 LEU C 9 10.074 -10.386 -8.742 1.00 8.72 C ATOM 0 H LEU C 9 12.897 -7.014 -11.065 1.00 8.49 H new ATOM 0 HA LEU C 9 9.979 -7.133 -11.496 1.00 7.55 H new ATOM 0 HB2 LEU C 9 11.106 -9.269 -11.047 1.00 7.88 H new ATOM 0 HB3 LEU C 9 11.854 -8.604 -9.608 1.00 7.88 H new ATOM 0 HG LEU C 9 9.591 -8.312 -8.599 1.00 8.24 H new ATOM 0 HD11 LEU C 9 7.678 -9.474 -9.623 1.00 8.67 H new ATOM 0 HD12 LEU C 9 8.280 -8.152 -10.652 1.00 8.67 H new ATOM 0 HD13 LEU C 9 8.673 -9.841 -11.053 1.00 8.67 H new ATOM 0 HD21 LEU C 9 9.218 -10.709 -8.150 1.00 8.72 H new ATOM 0 HD22 LEU C 9 10.279 -11.124 -9.517 1.00 8.72 H new ATOM 0 HD23 LEU C 9 10.946 -10.288 -8.095 1.00 8.72 H new ATOM 126 N ALA C 10 9.389 -5.557 -9.702 1.00 5.93 N ATOM 127 CA ALA C 10 8.983 -4.660 -8.636 1.00 5.15 C ATOM 128 C ALA C 10 8.663 -5.460 -7.383 1.00 4.09 C ATOM 129 O ALA C 10 7.826 -6.366 -7.418 1.00 3.79 O ATOM 130 CB ALA C 10 7.777 -3.839 -9.066 1.00 5.31 C ATOM 0 H ALA C 10 8.694 -5.679 -10.439 1.00 5.93 H new ATOM 0 HA ALA C 10 9.802 -3.975 -8.417 1.00 5.15 H new ATOM 0 HB1 ALA C 10 7.484 -3.171 -8.256 1.00 5.31 H new ATOM 0 HB2 ALA C 10 8.033 -3.251 -9.947 1.00 5.31 H new ATOM 0 HB3 ALA C 10 6.948 -4.506 -9.303 1.00 5.31 H new ATOM 136 N PRO C 11 9.330 -5.145 -6.258 1.00 4.05 N ATOM 137 CA PRO C 11 9.155 -5.875 -4.995 1.00 3.68 C ATOM 138 C PRO C 11 7.729 -5.814 -4.465 1.00 2.90 C ATOM 139 O PRO C 11 7.335 -6.621 -3.624 1.00 3.43 O ATOM 140 CB PRO C 11 10.110 -5.168 -4.027 1.00 4.66 C ATOM 141 CG PRO C 11 11.082 -4.449 -4.896 1.00 5.25 C ATOM 142 CD PRO C 11 10.326 -4.068 -6.134 1.00 5.02 C ATOM 0 HA PRO C 11 9.362 -6.938 -5.123 1.00 3.68 H new ATOM 0 HB2 PRO C 11 9.573 -4.475 -3.379 1.00 4.66 H new ATOM 0 HB3 PRO C 11 10.615 -5.884 -3.379 1.00 4.66 H new ATOM 0 HG2 PRO C 11 11.477 -3.566 -4.393 1.00 5.25 H new ATOM 0 HG3 PRO C 11 11.933 -5.085 -5.139 1.00 5.25 H new ATOM 0 HD2 PRO C 11 9.854 -3.091 -6.034 1.00 5.02 H new ATOM 0 HD3 PRO C 11 10.978 -4.019 -7.006 1.00 5.02 H new ATOM 150 N GLY C 12 6.971 -4.844 -4.946 1.00 2.28 N ATOM 151 CA GLY C 12 5.585 -4.708 -4.542 1.00 2.25 C ATOM 152 C GLY C 12 5.435 -3.913 -3.262 1.00 1.93 C ATOM 153 O GLY C 12 4.600 -3.012 -3.171 1.00 2.19 O ATOM 0 H GLY C 12 7.291 -4.143 -5.614 1.00 2.28 H new ATOM 0 HA2 GLY C 12 5.023 -4.220 -5.338 1.00 2.25 H new ATOM 0 HA3 GLY C 12 5.150 -5.698 -4.405 1.00 2.25 H new ATOM 157 N ALA C 13 6.251 -4.235 -2.270 1.00 1.67 N ATOM 158 CA ALA C 13 6.202 -3.536 -0.998 1.00 1.63 C ATOM 159 C ALA C 13 7.063 -2.277 -1.037 1.00 1.27 C ATOM 160 O ALA C 13 8.138 -2.217 -0.438 1.00 1.33 O ATOM 161 CB ALA C 13 6.639 -4.456 0.127 1.00 2.07 C ATOM 0 H ALA C 13 6.952 -4.974 -2.322 1.00 1.67 H new ATOM 0 HA ALA C 13 5.172 -3.231 -0.812 1.00 1.63 H new ATOM 0 HB1 ALA C 13 6.597 -3.918 1.074 1.00 2.07 H new ATOM 0 HB2 ALA C 13 5.975 -5.319 0.170 1.00 2.07 H new ATOM 0 HB3 ALA C 13 7.660 -4.793 -0.054 1.00 2.07 H new ATOM 167 N ARG C 14 6.564 -1.274 -1.743 1.00 1.06 N ATOM 168 CA ARG C 14 7.192 0.035 -1.806 1.00 0.77 C ATOM 169 C ARG C 14 6.244 1.006 -2.486 1.00 0.65 C ATOM 170 O ARG C 14 5.668 0.692 -3.526 1.00 0.73 O ATOM 171 CB ARG C 14 8.520 -0.017 -2.562 1.00 0.75 C ATOM 172 CG ARG C 14 9.216 1.330 -2.627 1.00 1.01 C ATOM 173 CD ARG C 14 10.583 1.231 -3.274 1.00 1.12 C ATOM 174 NE ARG C 14 11.228 2.540 -3.357 1.00 1.74 N ATOM 175 CZ ARG C 14 12.165 2.968 -2.512 1.00 2.20 C ATOM 176 NH1 ARG C 14 12.588 2.185 -1.527 1.00 2.19 N ATOM 177 NH2 ARG C 14 12.672 4.186 -2.647 1.00 3.18 N ATOM 0 H ARG C 14 5.707 -1.347 -2.291 1.00 1.06 H new ATOM 0 HA ARG C 14 7.405 0.368 -0.790 1.00 0.77 H new ATOM 0 HB2 ARG C 14 9.179 -0.738 -2.079 1.00 0.75 H new ATOM 0 HB3 ARG C 14 8.342 -0.377 -3.575 1.00 0.75 H new ATOM 0 HG2 ARG C 14 8.599 2.031 -3.189 1.00 1.01 H new ATOM 0 HG3 ARG C 14 9.320 1.734 -1.620 1.00 1.01 H new ATOM 0 HD2 ARG C 14 11.211 0.550 -2.700 1.00 1.12 H new ATOM 0 HD3 ARG C 14 10.485 0.808 -4.274 1.00 1.12 H new ATOM 0 HE ARG C 14 10.942 3.166 -4.110 1.00 1.74 H new ATOM 0 HH11 ARG C 14 12.195 1.250 -1.414 1.00 2.19 H new ATOM 0 HH12 ARG C 14 13.306 2.518 -0.883 1.00 2.19 H new ATOM 0 HH21 ARG C 14 12.345 4.794 -3.397 1.00 3.18 H new ATOM 0 HH22 ARG C 14 13.389 4.514 -2.000 1.00 3.18 H new ATOM 191 N CYS C 15 6.075 2.170 -1.888 1.00 0.53 N ATOM 192 CA CYS C 15 5.174 3.172 -2.420 1.00 0.46 C ATOM 193 C CYS C 15 5.762 3.793 -3.681 1.00 0.42 C ATOM 194 O CYS C 15 6.661 4.631 -3.613 1.00 0.40 O ATOM 195 CB CYS C 15 4.932 4.235 -1.353 1.00 0.46 C ATOM 196 SG CYS C 15 3.888 5.624 -1.849 1.00 0.48 S ATOM 0 H CYS C 15 6.553 2.445 -1.030 1.00 0.53 H new ATOM 0 HA CYS C 15 4.224 2.710 -2.688 1.00 0.46 H new ATOM 0 HB2 CYS C 15 4.478 3.755 -0.486 1.00 0.46 H new ATOM 0 HB3 CYS C 15 5.897 4.627 -1.032 1.00 0.46 H new ATOM 201 N GLY C 16 5.233 3.388 -4.827 1.00 0.56 N ATOM 202 CA GLY C 16 5.701 3.916 -6.090 1.00 0.65 C ATOM 203 C GLY C 16 5.041 5.232 -6.425 1.00 0.54 C ATOM 204 O GLY C 16 5.429 5.909 -7.375 1.00 0.61 O ATOM 0 H GLY C 16 4.484 2.700 -4.903 1.00 0.56 H new ATOM 0 HA2 GLY C 16 6.782 4.051 -6.050 1.00 0.65 H new ATOM 0 HA3 GLY C 16 5.499 3.196 -6.883 1.00 0.65 H new ATOM 208 N VAL C 17 4.039 5.595 -5.633 1.00 0.52 N ATOM 209 CA VAL C 17 3.329 6.850 -5.821 1.00 0.65 C ATOM 210 C VAL C 17 4.286 8.025 -5.652 1.00 0.66 C ATOM 211 O VAL C 17 4.335 8.923 -6.491 1.00 0.86 O ATOM 212 CB VAL C 17 2.161 6.995 -4.827 1.00 0.78 C ATOM 213 CG1 VAL C 17 1.337 8.231 -5.149 1.00 1.04 C ATOM 214 CG2 VAL C 17 1.288 5.749 -4.831 1.00 0.94 C ATOM 0 H VAL C 17 3.700 5.034 -4.852 1.00 0.52 H new ATOM 0 HA VAL C 17 2.921 6.848 -6.832 1.00 0.65 H new ATOM 0 HB VAL C 17 2.577 7.111 -3.826 1.00 0.78 H new ATOM 0 HG11 VAL C 17 0.517 8.317 -4.437 1.00 1.04 H new ATOM 0 HG12 VAL C 17 1.969 9.117 -5.084 1.00 1.04 H new ATOM 0 HG13 VAL C 17 0.934 8.147 -6.158 1.00 1.04 H new ATOM 0 HG21 VAL C 17 0.470 5.875 -4.121 1.00 0.94 H new ATOM 0 HG22 VAL C 17 0.881 5.593 -5.830 1.00 0.94 H new ATOM 0 HG23 VAL C 17 1.887 4.884 -4.544 1.00 0.94 H new ATOM 224 N CYS C 18 5.053 8.008 -4.569 1.00 0.55 N ATOM 225 CA CYS C 18 6.075 9.020 -4.358 1.00 0.70 C ATOM 226 C CYS C 18 7.435 8.465 -4.775 1.00 0.68 C ATOM 227 O CYS C 18 8.327 9.205 -5.187 1.00 0.84 O ATOM 228 CB CYS C 18 6.105 9.485 -2.894 1.00 0.82 C ATOM 229 SG CYS C 18 6.537 8.193 -1.704 1.00 0.82 S ATOM 0 H CYS C 18 4.986 7.309 -3.829 1.00 0.55 H new ATOM 0 HA CYS C 18 5.837 9.889 -4.972 1.00 0.70 H new ATOM 0 HB2 CYS C 18 6.821 10.302 -2.800 1.00 0.82 H new ATOM 0 HB3 CYS C 18 5.126 9.888 -2.634 1.00 0.82 H new ATOM 234 N GLY C 19 7.579 7.148 -4.674 1.00 0.60 N ATOM 235 CA GLY C 19 8.811 6.502 -5.075 1.00 0.67 C ATOM 236 C GLY C 19 9.690 6.176 -3.889 1.00 0.68 C ATOM 237 O GLY C 19 10.801 5.674 -4.048 1.00 0.77 O ATOM 0 H GLY C 19 6.861 6.516 -4.320 1.00 0.60 H new ATOM 0 HA2 GLY C 19 8.580 5.586 -5.618 1.00 0.67 H new ATOM 0 HA3 GLY C 19 9.354 7.151 -5.762 1.00 0.67 H new ATOM 241 N ASP C 20 9.183 6.452 -2.699 1.00 0.70 N ATOM 242 CA ASP C 20 9.944 6.256 -1.476 1.00 0.70 C ATOM 243 C ASP C 20 9.223 5.293 -0.536 1.00 0.52 C ATOM 244 O ASP C 20 7.992 5.265 -0.485 1.00 0.44 O ATOM 245 CB ASP C 20 10.178 7.605 -0.791 1.00 0.80 C ATOM 246 CG ASP C 20 10.893 7.474 0.535 1.00 1.30 C ATOM 247 OD1 ASP C 20 11.944 6.800 0.590 1.00 1.40 O ATOM 248 OD2 ASP C 20 10.415 8.054 1.528 1.00 2.10 O ATOM 0 H ASP C 20 8.241 6.815 -2.553 1.00 0.70 H new ATOM 0 HA ASP C 20 10.908 5.815 -1.730 1.00 0.70 H new ATOM 0 HB2 ASP C 20 10.762 8.246 -1.451 1.00 0.80 H new ATOM 0 HB3 ASP C 20 9.219 8.099 -0.634 1.00 0.80 H new ATOM 253 N GLY C 21 9.996 4.494 0.185 1.00 0.55 N ATOM 254 CA GLY C 21 9.431 3.548 1.126 1.00 0.51 C ATOM 255 C GLY C 21 9.846 3.854 2.555 1.00 0.45 C ATOM 256 O GLY C 21 9.738 3.000 3.434 1.00 0.51 O ATOM 0 H GLY C 21 11.015 4.485 0.134 1.00 0.55 H new ATOM 0 HA2 GLY C 21 8.344 3.567 1.052 1.00 0.51 H new ATOM 0 HA3 GLY C 21 9.751 2.540 0.863 1.00 0.51 H new ATOM 260 N THR C 22 10.331 5.070 2.785 1.00 0.44 N ATOM 261 CA THR C 22 10.805 5.472 4.104 1.00 0.46 C ATOM 262 C THR C 22 9.634 5.811 5.025 1.00 0.39 C ATOM 263 O THR C 22 8.815 6.680 4.702 1.00 0.41 O ATOM 264 CB THR C 22 11.751 6.688 4.008 1.00 0.60 C ATOM 265 OG1 THR C 22 12.775 6.433 3.038 1.00 1.06 O ATOM 266 CG2 THR C 22 12.391 6.994 5.355 1.00 0.90 C ATOM 0 H THR C 22 10.406 5.796 2.072 1.00 0.44 H new ATOM 0 HA THR C 22 11.355 4.629 4.522 1.00 0.46 H new ATOM 0 HB THR C 22 11.161 7.552 3.703 1.00 0.60 H new ATOM 0 HG1 THR C 22 12.372 6.361 2.148 1.00 1.06 H new ATOM 0 HG21 THR C 22 13.052 7.855 5.257 1.00 0.90 H new ATOM 0 HG22 THR C 22 11.613 7.215 6.086 1.00 0.90 H new ATOM 0 HG23 THR C 22 12.967 6.131 5.689 1.00 0.90 H new ATOM 274 N ASP C 23 9.566 5.114 6.166 1.00 0.41 N ATOM 275 CA ASP C 23 8.481 5.289 7.136 1.00 0.45 C ATOM 276 C ASP C 23 7.133 5.132 6.453 1.00 0.38 C ATOM 277 O ASP C 23 6.245 5.980 6.572 1.00 0.42 O ATOM 278 CB ASP C 23 8.574 6.645 7.844 1.00 0.59 C ATOM 279 CG ASP C 23 9.621 6.654 8.939 1.00 1.39 C ATOM 280 OD1 ASP C 23 10.799 6.953 8.645 1.00 2.23 O ATOM 281 OD2 ASP C 23 9.273 6.359 10.103 1.00 1.75 O ATOM 0 H ASP C 23 10.258 4.417 6.441 1.00 0.41 H new ATOM 0 HA ASP C 23 8.582 4.514 7.896 1.00 0.45 H new ATOM 0 HB2 ASP C 23 8.810 7.418 7.113 1.00 0.59 H new ATOM 0 HB3 ASP C 23 7.603 6.896 8.271 1.00 0.59 H new ATOM 286 N VAL C 24 7.003 4.031 5.741 1.00 0.33 N ATOM 287 CA VAL C 24 5.827 3.757 4.938 1.00 0.31 C ATOM 288 C VAL C 24 4.805 2.952 5.745 1.00 0.32 C ATOM 289 O VAL C 24 5.162 2.260 6.704 1.00 0.39 O ATOM 290 CB VAL C 24 6.243 2.976 3.669 1.00 0.36 C ATOM 291 CG1 VAL C 24 6.574 1.527 3.998 1.00 1.14 C ATOM 292 CG2 VAL C 24 5.180 3.071 2.593 1.00 1.16 C ATOM 0 H VAL C 24 7.712 3.298 5.702 1.00 0.33 H new ATOM 0 HA VAL C 24 5.365 4.700 4.646 1.00 0.31 H new ATOM 0 HB VAL C 24 7.149 3.438 3.276 1.00 0.36 H new ATOM 0 HG11 VAL C 24 6.863 1.004 3.086 1.00 1.14 H new ATOM 0 HG12 VAL C 24 7.398 1.495 4.711 1.00 1.14 H new ATOM 0 HG13 VAL C 24 5.699 1.043 4.432 1.00 1.14 H new ATOM 0 HG21 VAL C 24 5.501 2.512 1.714 1.00 1.16 H new ATOM 0 HG22 VAL C 24 4.245 2.653 2.967 1.00 1.16 H new ATOM 0 HG23 VAL C 24 5.028 4.116 2.323 1.00 1.16 H new ATOM 302 N LEU C 25 3.535 3.055 5.374 1.00 0.29 N ATOM 303 CA LEU C 25 2.491 2.279 6.022 1.00 0.30 C ATOM 304 C LEU C 25 2.378 0.915 5.356 1.00 0.30 C ATOM 305 O LEU C 25 2.606 0.780 4.151 1.00 0.34 O ATOM 306 CB LEU C 25 1.147 3.015 5.970 1.00 0.31 C ATOM 307 CG LEU C 25 1.096 4.346 6.721 1.00 0.37 C ATOM 308 CD1 LEU C 25 -0.256 5.013 6.527 1.00 0.39 C ATOM 309 CD2 LEU C 25 1.376 4.137 8.202 1.00 0.48 C ATOM 0 H LEU C 25 3.206 3.668 4.628 1.00 0.29 H new ATOM 0 HA LEU C 25 2.757 2.144 7.071 1.00 0.30 H new ATOM 0 HB2 LEU C 25 0.892 3.197 4.926 1.00 0.31 H new ATOM 0 HB3 LEU C 25 0.377 2.359 6.376 1.00 0.31 H new ATOM 0 HG LEU C 25 1.868 4.999 6.314 1.00 0.37 H new ATOM 0 HD11 LEU C 25 -0.276 5.959 7.068 1.00 0.39 H new ATOM 0 HD12 LEU C 25 -0.421 5.198 5.466 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -1.042 4.361 6.908 1.00 0.39 H new ATOM 0 HD21 LEU C 25 1.335 5.096 8.719 1.00 0.48 H new ATOM 0 HD22 LEU C 25 0.627 3.466 8.623 1.00 0.48 H new ATOM 0 HD23 LEU C 25 2.366 3.699 8.327 1.00 0.48 H new ATOM 321 N ARG C 26 2.045 -0.094 6.141 1.00 0.31 N ATOM 322 CA ARG C 26 1.984 -1.457 5.644 1.00 0.33 C ATOM 323 C ARG C 26 0.538 -1.928 5.572 1.00 0.29 C ATOM 324 O ARG C 26 -0.258 -1.646 6.471 1.00 0.35 O ATOM 325 CB ARG C 26 2.786 -2.379 6.567 1.00 0.42 C ATOM 326 CG ARG C 26 3.181 -3.702 5.934 1.00 0.98 C ATOM 327 CD ARG C 26 4.155 -3.501 4.784 1.00 0.95 C ATOM 328 NE ARG C 26 5.331 -2.723 5.183 1.00 1.64 N ATOM 329 CZ ARG C 26 6.508 -2.779 4.562 1.00 2.21 C ATOM 330 NH1 ARG C 26 6.685 -3.604 3.538 1.00 2.24 N ATOM 331 NH2 ARG C 26 7.512 -2.017 4.979 1.00 3.18 N ATOM 0 H ARG C 26 1.812 0.006 7.129 1.00 0.31 H new ATOM 0 HA ARG C 26 2.413 -1.487 4.642 1.00 0.33 H new ATOM 0 HB2 ARG C 26 3.688 -1.858 6.887 1.00 0.42 H new ATOM 0 HB3 ARG C 26 2.198 -2.579 7.463 1.00 0.42 H new ATOM 0 HG2 ARG C 26 3.634 -4.346 6.688 1.00 0.98 H new ATOM 0 HG3 ARG C 26 2.289 -4.214 5.572 1.00 0.98 H new ATOM 0 HD2 ARG C 26 4.475 -4.473 4.407 1.00 0.95 H new ATOM 0 HD3 ARG C 26 3.647 -2.993 3.964 1.00 0.95 H new ATOM 0 HE ARG C 26 5.243 -2.100 5.986 1.00 1.64 H new ATOM 0 HH11 ARG C 26 5.918 -4.198 3.224 1.00 2.24 H new ATOM 0 HH12 ARG C 26 7.588 -3.644 3.065 1.00 2.24 H new ATOM 0 HH21 ARG C 26 7.381 -1.391 5.773 1.00 3.18 H new ATOM 0 HH22 ARG C 26 8.414 -2.058 4.505 1.00 3.18 H new ATOM 345 N CYS C 27 0.198 -2.628 4.496 1.00 0.29 N ATOM 346 CA CYS C 27 -1.139 -3.177 4.346 1.00 0.24 C ATOM 347 C CYS C 27 -1.345 -4.311 5.347 1.00 0.24 C ATOM 348 O CYS C 27 -0.439 -5.111 5.586 1.00 0.30 O ATOM 349 CB CYS C 27 -1.370 -3.677 2.911 1.00 0.29 C ATOM 350 SG CYS C 27 -3.123 -3.808 2.482 1.00 0.37 S ATOM 0 H CYS C 27 0.828 -2.827 3.719 1.00 0.29 H new ATOM 0 HA CYS C 27 -1.864 -2.388 4.546 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -0.880 -2.999 2.212 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -0.898 -4.652 2.792 1.00 0.29 H new ATOM 355 N THR C 28 -2.524 -4.357 5.950 1.00 0.25 N ATOM 356 CA THR C 28 -2.843 -5.392 6.919 1.00 0.31 C ATOM 357 C THR C 28 -3.575 -6.559 6.264 1.00 0.33 C ATOM 358 O THR C 28 -3.536 -7.685 6.757 1.00 0.44 O ATOM 359 CB THR C 28 -3.710 -4.834 8.059 1.00 0.39 C ATOM 360 OG1 THR C 28 -4.904 -4.245 7.524 1.00 0.75 O ATOM 361 CG2 THR C 28 -2.946 -3.797 8.867 1.00 0.72 C ATOM 0 H THR C 28 -3.276 -3.688 5.784 1.00 0.25 H new ATOM 0 HA THR C 28 -1.897 -5.748 7.326 1.00 0.31 H new ATOM 0 HB THR C 28 -3.975 -5.660 8.719 1.00 0.39 H new ATOM 0 HG1 THR C 28 -4.671 -3.446 7.006 1.00 0.75 H new ATOM 0 HG21 THR C 28 -3.582 -3.418 9.667 1.00 0.72 H new ATOM 0 HG22 THR C 28 -2.055 -4.255 9.297 1.00 0.72 H new ATOM 0 HG23 THR C 28 -2.652 -2.973 8.217 1.00 0.72 H new ATOM 369 N HIS C 29 -4.238 -6.287 5.147 1.00 0.31 N ATOM 370 CA HIS C 29 -5.017 -7.312 4.456 1.00 0.36 C ATOM 371 C HIS C 29 -4.151 -8.051 3.444 1.00 0.34 C ATOM 372 O HIS C 29 -4.478 -9.156 3.019 1.00 0.40 O ATOM 373 CB HIS C 29 -6.238 -6.698 3.765 1.00 0.41 C ATOM 374 CG HIS C 29 -7.265 -6.157 4.716 1.00 0.68 C ATOM 375 ND1 HIS C 29 -8.330 -6.897 5.175 1.00 0.91 N ATOM 376 CD2 HIS C 29 -7.389 -4.934 5.286 1.00 1.16 C ATOM 377 CE1 HIS C 29 -9.065 -6.156 5.981 1.00 1.23 C ATOM 378 NE2 HIS C 29 -8.517 -4.959 6.068 1.00 1.43 N ATOM 0 H HIS C 29 -4.253 -5.370 4.700 1.00 0.31 H new ATOM 0 HA HIS C 29 -5.369 -8.027 5.200 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -5.906 -5.894 3.108 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.704 -7.454 3.133 1.00 0.41 H new ATOM 0 HD2 HIS C 29 -6.723 -4.094 5.150 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -9.965 -6.475 6.485 1.00 1.23 H new ATOM 0 HE2 HIS C 29 -8.872 -4.181 6.624 1.00 1.43 H new ATOM 387 N CYS C 30 -3.051 -7.428 3.057 1.00 0.29 N ATOM 388 CA CYS C 30 -2.074 -8.061 2.189 1.00 0.33 C ATOM 389 C CYS C 30 -0.711 -7.462 2.494 1.00 0.31 C ATOM 390 O CYS C 30 -0.575 -6.703 3.445 1.00 0.31 O ATOM 391 CB CYS C 30 -2.433 -7.854 0.713 1.00 0.42 C ATOM 392 SG CYS C 30 -1.835 -6.300 0.019 1.00 0.79 S ATOM 0 H CYS C 30 -2.811 -6.476 3.333 1.00 0.29 H new ATOM 0 HA CYS C 30 -2.063 -9.135 2.372 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -2.024 -8.680 0.132 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -3.517 -7.894 0.605 1.00 0.42 H new ATOM 397 N ALA C 31 0.284 -7.774 1.688 1.00 0.34 N ATOM 398 CA ALA C 31 1.605 -7.219 1.879 1.00 0.37 C ATOM 399 C ALA C 31 1.861 -6.123 0.855 1.00 0.36 C ATOM 400 O ALA C 31 1.971 -6.390 -0.339 1.00 0.42 O ATOM 401 CB ALA C 31 2.659 -8.312 1.777 1.00 0.47 C ATOM 0 H ALA C 31 0.201 -8.410 0.895 1.00 0.34 H new ATOM 0 HA ALA C 31 1.666 -6.782 2.876 1.00 0.37 H new ATOM 0 HB1 ALA C 31 3.648 -7.878 1.923 1.00 0.47 H new ATOM 0 HB2 ALA C 31 2.477 -9.066 2.543 1.00 0.47 H new ATOM 0 HB3 ALA C 31 2.608 -8.776 0.792 1.00 0.47 H new ATOM 407 N ALA C 32 1.969 -4.894 1.332 1.00 0.32 N ATOM 408 CA ALA C 32 2.182 -3.745 0.464 1.00 0.35 C ATOM 409 C ALA C 32 2.637 -2.554 1.283 1.00 0.33 C ATOM 410 O ALA C 32 2.226 -2.394 2.433 1.00 0.40 O ATOM 411 CB ALA C 32 0.908 -3.394 -0.300 1.00 0.37 C ATOM 0 H ALA C 32 1.912 -4.664 2.324 1.00 0.32 H new ATOM 0 HA ALA C 32 2.956 -4.003 -0.259 1.00 0.35 H new ATOM 0 HB1 ALA C 32 1.094 -2.532 -0.941 1.00 0.37 H new ATOM 0 HB2 ALA C 32 0.605 -4.243 -0.912 1.00 0.37 H new ATOM 0 HB3 ALA C 32 0.114 -3.155 0.407 1.00 0.37 H new ATOM 417 N ALA C 33 3.486 -1.733 0.693 1.00 0.38 N ATOM 418 CA ALA C 33 3.960 -0.524 1.341 1.00 0.38 C ATOM 419 C ALA C 33 3.363 0.692 0.655 1.00 0.37 C ATOM 420 O ALA C 33 3.532 0.885 -0.550 1.00 0.42 O ATOM 421 CB ALA C 33 5.476 -0.466 1.308 1.00 0.45 C ATOM 0 H ALA C 33 3.864 -1.884 -0.242 1.00 0.38 H new ATOM 0 HA ALA C 33 3.643 -0.531 2.384 1.00 0.38 H new ATOM 0 HB1 ALA C 33 5.816 0.446 1.798 1.00 0.45 H new ATOM 0 HB2 ALA C 33 5.885 -1.332 1.829 1.00 0.45 H new ATOM 0 HB3 ALA C 33 5.818 -0.471 0.273 1.00 0.45 H new ATOM 427 N PHE C 34 2.647 1.498 1.416 1.00 0.34 N ATOM 428 CA PHE C 34 2.000 2.673 0.869 1.00 0.36 C ATOM 429 C PHE C 34 1.901 3.764 1.922 1.00 0.32 C ATOM 430 O PHE C 34 1.708 3.483 3.097 1.00 0.36 O ATOM 431 CB PHE C 34 0.601 2.309 0.359 1.00 0.45 C ATOM 432 CG PHE C 34 -0.361 1.874 1.434 1.00 0.47 C ATOM 433 CD1 PHE C 34 -0.293 0.595 1.964 1.00 0.53 C ATOM 434 CD2 PHE C 34 -1.329 2.743 1.913 1.00 0.50 C ATOM 435 CE1 PHE C 34 -1.172 0.191 2.950 1.00 0.60 C ATOM 436 CE2 PHE C 34 -2.211 2.343 2.899 1.00 0.56 C ATOM 437 CZ PHE C 34 -2.139 1.075 3.416 1.00 0.61 C ATOM 0 H PHE C 34 2.499 1.359 2.416 1.00 0.34 H new ATOM 0 HA PHE C 34 2.598 3.045 0.038 1.00 0.36 H new ATOM 0 HB2 PHE C 34 0.181 3.171 -0.160 1.00 0.45 H new ATOM 0 HB3 PHE C 34 0.692 1.509 -0.375 1.00 0.45 H new ATOM 0 HD1 PHE C 34 0.456 -0.094 1.602 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -1.395 3.743 1.511 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -1.108 -0.807 3.357 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.959 3.031 3.263 1.00 0.56 H new ATOM 0 HZ PHE C 34 -2.832 0.763 4.184 1.00 0.61 H new ATOM 447 N HIS C 35 2.063 5.004 1.506 1.00 0.32 N ATOM 448 CA HIS C 35 1.810 6.128 2.392 1.00 0.32 C ATOM 449 C HIS C 35 0.360 6.542 2.249 1.00 0.33 C ATOM 450 O HIS C 35 -0.172 6.568 1.133 1.00 0.36 O ATOM 451 CB HIS C 35 2.707 7.322 2.057 1.00 0.33 C ATOM 452 CG HIS C 35 4.173 7.081 2.252 1.00 0.32 C ATOM 453 ND1 HIS C 35 4.997 6.790 1.199 1.00 0.42 N ATOM 454 CD2 HIS C 35 4.918 7.133 3.385 1.00 0.42 C ATOM 455 CE1 HIS C 35 6.217 6.679 1.688 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.220 6.876 3.018 1.00 0.42 N ATOM 0 H HIS C 35 2.367 5.260 0.567 1.00 0.32 H new ATOM 0 HA HIS C 35 2.028 5.818 3.414 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.535 7.608 1.019 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.407 8.168 2.675 1.00 0.33 H new ATOM 0 HD2 HIS C 35 4.559 7.337 4.383 1.00 0.42 H new ATOM 0 HE1 HIS C 35 7.095 6.459 1.099 1.00 0.42 H new ATOM 0 HE2 HIS C 35 7.031 6.842 3.636 1.00 0.42 H new ATOM 464 N TRP C 36 -0.278 6.855 3.368 1.00 0.33 N ATOM 465 CA TRP C 36 -1.663 7.301 3.350 1.00 0.34 C ATOM 466 C TRP C 36 -1.794 8.560 2.505 1.00 0.28 C ATOM 467 O TRP C 36 -2.695 8.670 1.687 1.00 0.37 O ATOM 468 CB TRP C 36 -2.171 7.575 4.768 1.00 0.47 C ATOM 469 CG TRP C 36 -3.626 7.937 4.809 1.00 0.47 C ATOM 470 CD1 TRP C 36 -4.165 9.192 4.795 1.00 0.50 C ATOM 471 CD2 TRP C 36 -4.726 7.026 4.860 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.536 9.114 4.829 1.00 0.54 N ATOM 473 CE2 TRP C 36 -5.903 7.795 4.871 1.00 0.54 C ATOM 474 CE3 TRP C 36 -4.829 5.633 4.896 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -7.167 7.215 4.914 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -6.085 5.058 4.941 1.00 0.66 C ATOM 477 CH2 TRP C 36 -7.240 5.850 4.949 1.00 0.68 C ATOM 0 H TRP C 36 0.140 6.808 4.297 1.00 0.33 H new ATOM 0 HA TRP C 36 -2.269 6.507 2.915 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -2.004 6.692 5.385 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.588 8.385 5.207 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -3.597 10.110 4.762 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -6.176 9.908 4.824 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -3.942 5.016 4.889 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -8.060 7.822 4.920 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -6.177 3.982 4.970 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -8.208 5.373 4.984 1.00 0.68 H new ATOM 488 N ARG C 37 -0.859 9.483 2.687 1.00 0.35 N ATOM 489 CA ARG C 37 -0.891 10.763 1.986 1.00 0.44 C ATOM 490 C ARG C 37 -0.681 10.585 0.485 1.00 0.41 C ATOM 491 O ARG C 37 -1.129 11.403 -0.317 1.00 0.51 O ATOM 492 CB ARG C 37 0.176 11.698 2.555 1.00 0.61 C ATOM 493 CG ARG C 37 -0.044 12.038 4.017 1.00 0.70 C ATOM 494 CD ARG C 37 1.091 12.877 4.575 1.00 1.05 C ATOM 495 NE ARG C 37 0.869 13.231 5.976 1.00 1.72 N ATOM 496 CZ ARG C 37 1.846 13.507 6.840 1.00 2.32 C ATOM 497 NH1 ARG C 37 3.115 13.434 6.460 1.00 2.37 N ATOM 498 NH2 ARG C 37 1.551 13.842 8.088 1.00 3.33 N ATOM 0 H ARG C 37 -0.065 9.370 3.317 1.00 0.35 H new ATOM 0 HA ARG C 37 -1.877 11.202 2.137 1.00 0.44 H new ATOM 0 HB2 ARG C 37 1.155 11.233 2.440 1.00 0.61 H new ATOM 0 HB3 ARG C 37 0.190 12.619 1.973 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -0.984 12.578 4.128 1.00 0.70 H new ATOM 0 HG3 ARG C 37 -0.135 11.118 4.595 1.00 0.70 H new ATOM 0 HD2 ARG C 37 2.028 12.327 4.483 1.00 1.05 H new ATOM 0 HD3 ARG C 37 1.196 13.786 3.983 1.00 1.05 H new ATOM 0 HE ARG C 37 -0.093 13.269 6.313 1.00 1.72 H new ATOM 0 HH11 ARG C 37 3.346 13.166 5.503 1.00 2.37 H new ATOM 0 HH12 ARG C 37 3.859 13.646 7.124 1.00 2.37 H new ATOM 0 HH21 ARG C 37 0.577 13.888 8.387 1.00 3.33 H new ATOM 0 HH22 ARG C 37 2.298 14.053 8.750 1.00 3.33 H new ATOM 512 N CYS C 38 -0.003 9.517 0.106 1.00 0.37 N ATOM 513 CA CYS C 38 0.248 9.248 -1.300 1.00 0.36 C ATOM 514 C CYS C 38 -0.962 8.576 -1.944 1.00 0.36 C ATOM 515 O CYS C 38 -1.164 8.659 -3.154 1.00 0.42 O ATOM 516 CB CYS C 38 1.487 8.367 -1.454 1.00 0.34 C ATOM 517 SG CYS C 38 2.978 9.046 -0.688 1.00 0.54 S ATOM 0 H CYS C 38 0.382 8.824 0.748 1.00 0.37 H new ATOM 0 HA CYS C 38 0.424 10.197 -1.807 1.00 0.36 H new ATOM 0 HB2 CYS C 38 1.281 7.390 -1.018 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.677 8.209 -2.516 1.00 0.34 H new ATOM 522 N HIS C 39 -1.774 7.920 -1.127 1.00 0.35 N ATOM 523 CA HIS C 39 -2.914 7.161 -1.631 1.00 0.39 C ATOM 524 C HIS C 39 -4.220 7.925 -1.458 1.00 0.46 C ATOM 525 O HIS C 39 -5.068 7.926 -2.350 1.00 0.61 O ATOM 526 CB HIS C 39 -3.008 5.809 -0.923 1.00 0.43 C ATOM 527 CG HIS C 39 -2.121 4.751 -1.507 1.00 0.44 C ATOM 528 ND1 HIS C 39 -2.544 3.459 -1.726 1.00 0.55 N ATOM 529 CD2 HIS C 39 -0.826 4.792 -1.906 1.00 0.53 C ATOM 530 CE1 HIS C 39 -1.550 2.750 -2.231 1.00 0.59 C ATOM 531 NE2 HIS C 39 -0.498 3.535 -2.351 1.00 0.56 N ATOM 0 H HIS C 39 -1.666 7.897 -0.113 1.00 0.35 H new ATOM 0 HA HIS C 39 -2.755 7.002 -2.697 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -2.753 5.943 0.128 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -4.041 5.463 -0.959 1.00 0.43 H new ATOM 0 HD2 HIS C 39 -0.174 5.653 -1.879 1.00 0.53 H new ATOM 0 HE1 HIS C 39 -1.592 1.705 -2.500 1.00 0.59 H new ATOM 0 HE2 HIS C 39 0.412 3.254 -2.715 1.00 0.56 H new ATOM 540 N PHE C 40 -4.381 8.570 -0.316 1.00 0.41 N ATOM 541 CA PHE C 40 -5.616 9.265 0.001 1.00 0.49 C ATOM 542 C PHE C 40 -5.340 10.723 0.348 1.00 0.54 C ATOM 543 O PHE C 40 -4.421 11.025 1.114 1.00 0.72 O ATOM 544 CB PHE C 40 -6.323 8.583 1.178 1.00 0.51 C ATOM 545 CG PHE C 40 -6.713 7.156 0.912 1.00 0.56 C ATOM 546 CD1 PHE C 40 -7.880 6.860 0.226 1.00 0.71 C ATOM 547 CD2 PHE C 40 -5.915 6.112 1.349 1.00 0.55 C ATOM 548 CE1 PHE C 40 -8.242 5.550 -0.021 1.00 0.80 C ATOM 549 CE2 PHE C 40 -6.272 4.799 1.106 1.00 0.66 C ATOM 550 CZ PHE C 40 -7.437 4.518 0.420 1.00 0.77 C ATOM 0 H PHE C 40 -3.668 8.627 0.411 1.00 0.41 H new ATOM 0 HA PHE C 40 -6.261 9.227 -0.877 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.669 8.614 2.049 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.217 9.152 1.431 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -8.514 7.663 -0.120 1.00 0.71 H new ATOM 0 HD2 PHE C 40 -5.003 6.326 1.886 1.00 0.55 H new ATOM 0 HE1 PHE C 40 -9.153 5.333 -0.558 1.00 0.80 H new ATOM 0 HE2 PHE C 40 -5.641 3.994 1.452 1.00 0.66 H new ATOM 0 HZ PHE C 40 -7.718 3.493 0.229 1.00 0.77 H new ATOM 560 N PRO C 41 -6.111 11.648 -0.241 1.00 0.89 N ATOM 561 CA PRO C 41 -6.067 13.064 0.125 1.00 1.04 C ATOM 562 C PRO C 41 -6.534 13.281 1.561 1.00 1.30 C ATOM 563 O PRO C 41 -7.166 12.409 2.163 1.00 1.93 O ATOM 564 CB PRO C 41 -7.042 13.727 -0.857 1.00 1.81 C ATOM 565 CG PRO C 41 -7.209 12.745 -1.962 1.00 2.12 C ATOM 566 CD PRO C 41 -7.070 11.396 -1.323 1.00 1.43 C ATOM 0 HA PRO C 41 -5.058 13.473 0.072 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -7.996 13.946 -0.377 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -6.646 14.673 -1.227 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -8.182 12.854 -2.440 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -6.455 12.892 -2.735 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -8.023 11.028 -0.942 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -6.699 10.651 -2.027 1.00 1.43 H new ATOM 574 N ALA C 42 -6.239 14.463 2.093 1.00 1.64 N ATOM 575 CA ALA C 42 -6.534 14.796 3.487 1.00 2.34 C ATOM 576 C ALA C 42 -8.036 14.846 3.761 1.00 1.92 C ATOM 577 O ALA C 42 -8.462 15.066 4.897 1.00 2.41 O ATOM 578 CB ALA C 42 -5.884 16.121 3.856 1.00 3.30 C ATOM 0 H ALA C 42 -5.790 15.217 1.573 1.00 1.64 H new ATOM 0 HA ALA C 42 -6.119 14.003 4.109 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -6.109 16.360 4.895 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -4.804 16.045 3.727 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -6.272 16.909 3.210 1.00 3.30 H new ATOM 584 N GLY C 43 -8.835 14.660 2.717 1.00 1.37 N ATOM 585 CA GLY C 43 -10.268 14.553 2.886 1.00 1.46 C ATOM 586 C GLY C 43 -10.652 13.283 3.621 1.00 1.21 C ATOM 587 O GLY C 43 -11.655 13.246 4.334 1.00 1.41 O ATOM 0 H GLY C 43 -8.512 14.581 1.753 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -10.635 15.418 3.438 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -10.752 14.569 1.909 1.00 1.46 H new ATOM 591 N THR C 44 -9.841 12.245 3.460 1.00 0.90 N ATOM 592 CA THR C 44 -10.078 10.977 4.130 1.00 0.76 C ATOM 593 C THR C 44 -9.158 10.845 5.345 1.00 0.65 C ATOM 594 O THR C 44 -7.969 11.157 5.272 1.00 0.73 O ATOM 595 CB THR C 44 -9.844 9.797 3.167 1.00 0.83 C ATOM 596 OG1 THR C 44 -10.494 10.064 1.916 1.00 1.03 O ATOM 597 CG2 THR C 44 -10.392 8.501 3.748 1.00 0.99 C ATOM 0 H THR C 44 -9.010 12.259 2.868 1.00 0.90 H new ATOM 0 HA THR C 44 -11.116 10.954 4.460 1.00 0.76 H new ATOM 0 HB THR C 44 -8.770 9.685 3.017 1.00 0.83 H new ATOM 0 HG1 THR C 44 -10.344 9.314 1.303 1.00 1.03 H new ATOM 0 HG21 THR C 44 -10.214 7.685 3.048 1.00 0.99 H new ATOM 0 HG22 THR C 44 -9.892 8.285 4.692 1.00 0.99 H new ATOM 0 HG23 THR C 44 -11.463 8.604 3.920 1.00 0.99 H new ATOM 605 N SER C 45 -9.714 10.383 6.456 1.00 0.67 N ATOM 606 CA SER C 45 -8.977 10.297 7.707 1.00 0.69 C ATOM 607 C SER C 45 -8.262 8.955 7.825 1.00 0.61 C ATOM 608 O SER C 45 -8.807 7.915 7.445 1.00 0.66 O ATOM 609 CB SER C 45 -9.940 10.487 8.880 1.00 0.91 C ATOM 610 OG SER C 45 -9.266 10.423 10.124 1.00 1.60 O ATOM 0 H SER C 45 -10.680 10.060 6.515 1.00 0.67 H new ATOM 0 HA SER C 45 -8.223 11.084 7.725 1.00 0.69 H new ATOM 0 HB2 SER C 45 -10.442 11.450 8.787 1.00 0.91 H new ATOM 0 HB3 SER C 45 -10.713 9.720 8.845 1.00 0.91 H new ATOM 0 HG SER C 45 -9.910 10.550 10.852 1.00 1.60 H new ATOM 616 N ARG C 46 -7.040 8.990 8.346 1.00 0.66 N ATOM 617 CA ARG C 46 -6.240 7.784 8.522 1.00 0.70 C ATOM 618 C ARG C 46 -6.640 7.055 9.802 1.00 0.82 C ATOM 619 O ARG C 46 -6.533 7.609 10.898 1.00 0.97 O ATOM 620 CB ARG C 46 -4.751 8.138 8.576 1.00 0.86 C ATOM 621 CG ARG C 46 -3.835 6.926 8.685 1.00 1.10 C ATOM 622 CD ARG C 46 -2.398 7.336 8.979 1.00 1.09 C ATOM 623 NE ARG C 46 -2.273 7.979 10.288 1.00 1.43 N ATOM 624 CZ ARG C 46 -1.117 8.194 10.912 1.00 1.76 C ATOM 625 NH1 ARG C 46 0.030 7.832 10.348 1.00 1.65 N ATOM 626 NH2 ARG C 46 -1.109 8.773 12.108 1.00 2.68 N ATOM 0 H ARG C 46 -6.580 9.846 8.655 1.00 0.66 H new ATOM 0 HA ARG C 46 -6.422 7.128 7.671 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -4.488 8.701 7.680 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -4.574 8.794 9.428 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -4.195 6.267 9.475 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -3.869 6.358 7.755 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -1.755 6.457 8.943 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -2.049 8.018 8.204 1.00 1.09 H new ATOM 0 HE ARG C 46 -3.129 8.283 10.753 1.00 1.43 H new ATOM 0 HH11 ARG C 46 0.029 7.386 9.431 1.00 1.65 H new ATOM 0 HH12 ARG C 46 0.912 8.000 10.832 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -1.987 9.051 12.546 1.00 2.68 H new ATOM 0 HH22 ARG C 46 -0.225 8.939 12.588 1.00 2.68 H new ATOM 640 N PRO C 47 -7.130 5.813 9.672 1.00 0.82 N ATOM 641 CA PRO C 47 -7.475 4.977 10.821 1.00 1.01 C ATOM 642 C PRO C 47 -6.232 4.455 11.537 1.00 1.13 C ATOM 643 O PRO C 47 -5.143 4.396 10.958 1.00 1.14 O ATOM 644 CB PRO C 47 -8.264 3.826 10.197 1.00 1.02 C ATOM 645 CG PRO C 47 -7.754 3.724 8.803 1.00 0.83 C ATOM 646 CD PRO C 47 -7.360 5.117 8.393 1.00 0.70 C ATOM 0 HA PRO C 47 -8.034 5.525 11.580 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -8.107 2.897 10.744 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -9.335 4.027 10.212 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -6.901 3.047 8.750 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -8.519 3.325 8.137 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -6.463 5.112 7.774 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -8.146 5.599 7.812 1.00 0.70 H new ATOM 654 N GLY C 48 -6.399 4.081 12.797 1.00 1.31 N ATOM 655 CA GLY C 48 -5.304 3.516 13.560 1.00 1.49 C ATOM 656 C GLY C 48 -5.200 2.019 13.364 1.00 1.61 C ATOM 657 O GLY C 48 -4.177 1.408 13.679 1.00 1.90 O ATOM 0 H GLY C 48 -7.279 4.159 13.308 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -4.369 3.988 13.259 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -5.446 3.736 14.618 1.00 1.49 H new ATOM 661 N THR C 49 -6.269 1.428 12.843 1.00 1.53 N ATOM 662 CA THR C 49 -6.305 0.004 12.570 1.00 1.70 C ATOM 663 C THR C 49 -7.079 -0.267 11.278 1.00 1.25 C ATOM 664 O THR C 49 -8.021 0.458 10.946 1.00 1.89 O ATOM 665 CB THR C 49 -6.940 -0.777 13.745 1.00 2.25 C ATOM 666 OG1 THR C 49 -6.859 -2.189 13.517 1.00 2.72 O ATOM 667 CG2 THR C 49 -8.391 -0.381 13.946 1.00 2.75 C ATOM 0 H THR C 49 -7.128 1.922 12.601 1.00 1.53 H new ATOM 0 HA THR C 49 -5.278 -0.342 12.451 1.00 1.70 H new ATOM 0 HB THR C 49 -6.380 -0.525 14.645 1.00 2.25 H new ATOM 0 HG1 THR C 49 -7.264 -2.666 14.271 1.00 2.72 H new ATOM 0 HG21 THR C 49 -8.810 -0.946 14.778 1.00 2.75 H new ATOM 0 HG22 THR C 49 -8.450 0.685 14.165 1.00 2.75 H new ATOM 0 HG23 THR C 49 -8.956 -0.597 13.039 1.00 2.75 H new ATOM 675 N GLY C 50 -6.664 -1.289 10.542 1.00 0.82 N ATOM 676 CA GLY C 50 -7.344 -1.639 9.310 1.00 0.74 C ATOM 677 C GLY C 50 -6.831 -0.856 8.123 1.00 0.57 C ATOM 678 O GLY C 50 -7.613 -0.291 7.355 1.00 0.60 O ATOM 0 H GLY C 50 -5.868 -1.883 10.776 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -7.219 -2.705 9.120 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -8.413 -1.459 9.425 1.00 0.74 H new ATOM 682 N LEU C 51 -5.516 -0.809 7.975 1.00 0.50 N ATOM 683 CA LEU C 51 -4.908 -0.141 6.835 1.00 0.41 C ATOM 684 C LEU C 51 -4.902 -1.063 5.624 1.00 0.32 C ATOM 685 O LEU C 51 -4.342 -2.162 5.661 1.00 0.33 O ATOM 686 CB LEU C 51 -3.480 0.306 7.169 1.00 0.50 C ATOM 687 CG LEU C 51 -3.333 1.755 7.653 1.00 0.57 C ATOM 688 CD1 LEU C 51 -3.601 2.727 6.517 1.00 0.87 C ATOM 689 CD2 LEU C 51 -4.270 2.038 8.817 1.00 0.86 C ATOM 0 H LEU C 51 -4.851 -1.224 8.628 1.00 0.50 H new ATOM 0 HA LEU C 51 -5.500 0.744 6.599 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -3.082 -0.357 7.937 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -2.861 0.174 6.282 1.00 0.50 H new ATOM 0 HG LEU C 51 -2.308 1.891 7.997 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -3.492 3.749 6.879 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -2.889 2.550 5.711 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -4.615 2.580 6.144 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -4.146 3.071 9.141 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -5.301 1.878 8.501 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -4.036 1.368 9.644 1.00 0.86 H new ATOM 701 N ARG C 52 -5.519 -0.613 4.547 1.00 0.32 N ATOM 702 CA ARG C 52 -5.586 -1.400 3.335 1.00 0.33 C ATOM 703 C ARG C 52 -5.084 -0.582 2.153 1.00 0.32 C ATOM 704 O ARG C 52 -5.403 0.598 2.009 1.00 0.42 O ATOM 705 CB ARG C 52 -7.014 -1.911 3.097 1.00 0.48 C ATOM 706 CG ARG C 52 -8.013 -0.822 2.793 1.00 0.66 C ATOM 707 CD ARG C 52 -9.420 -1.376 2.636 1.00 0.79 C ATOM 708 NE ARG C 52 -10.405 -0.321 2.402 1.00 1.33 N ATOM 709 CZ ARG C 52 -11.526 -0.483 1.698 1.00 1.77 C ATOM 710 NH1 ARG C 52 -11.795 -1.648 1.119 1.00 1.77 N ATOM 711 NH2 ARG C 52 -12.370 0.531 1.562 1.00 2.65 N ATOM 0 H ARG C 52 -5.981 0.295 4.489 1.00 0.32 H new ATOM 0 HA ARG C 52 -4.941 -2.272 3.444 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -7.002 -2.620 2.269 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -7.345 -2.457 3.980 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -8.000 -0.083 3.594 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -7.721 -0.306 1.878 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -9.441 -2.081 1.805 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -9.692 -1.932 3.533 1.00 0.79 H new ATOM 0 HE ARG C 52 -10.223 0.599 2.803 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -11.142 -2.426 1.211 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -12.654 -1.764 0.582 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -12.161 1.430 1.995 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -13.229 0.411 1.024 1.00 2.65 H new ATOM 725 N CYS C 53 -4.267 -1.219 1.330 1.00 0.33 N ATOM 726 CA CYS C 53 -3.674 -0.571 0.174 1.00 0.41 C ATOM 727 C CYS C 53 -4.732 -0.348 -0.907 1.00 0.45 C ATOM 728 O CYS C 53 -5.869 -0.772 -0.740 1.00 0.47 O ATOM 729 CB CYS C 53 -2.541 -1.433 -0.373 1.00 0.47 C ATOM 730 SG CYS C 53 -3.108 -2.946 -1.179 1.00 0.49 S ATOM 0 H CYS C 53 -3.998 -2.196 1.445 1.00 0.33 H new ATOM 0 HA CYS C 53 -3.274 0.397 0.475 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -1.961 -0.847 -1.086 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -1.869 -1.696 0.444 1.00 0.47 H new ATOM 735 N ARG C 54 -4.354 0.277 -2.017 1.00 0.58 N ATOM 736 CA ARG C 54 -5.325 0.645 -3.053 1.00 0.68 C ATOM 737 C ARG C 54 -6.076 -0.572 -3.591 1.00 0.64 C ATOM 738 O ARG C 54 -7.292 -0.519 -3.778 1.00 0.68 O ATOM 739 CB ARG C 54 -4.646 1.405 -4.196 1.00 0.87 C ATOM 740 CG ARG C 54 -3.424 0.716 -4.778 1.00 1.28 C ATOM 741 CD ARG C 54 -2.768 1.578 -5.842 1.00 1.82 C ATOM 742 NE ARG C 54 -1.455 1.074 -6.237 1.00 2.43 N ATOM 743 CZ ARG C 54 -0.482 1.850 -6.719 1.00 3.20 C ATOM 744 NH1 ARG C 54 -0.687 3.155 -6.872 1.00 3.47 N ATOM 745 NH2 ARG C 54 0.691 1.326 -7.052 1.00 4.09 N ATOM 0 H ARG C 54 -3.391 0.540 -2.226 1.00 0.58 H new ATOM 0 HA ARG C 54 -6.058 1.303 -2.585 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -5.373 1.560 -4.993 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -4.353 2.391 -3.835 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -2.708 0.505 -3.984 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -3.713 -0.242 -5.209 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -3.415 1.624 -6.718 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -2.665 2.597 -5.468 1.00 1.82 H new ATOM 0 HE ARG C 54 -1.272 0.075 -6.139 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -1.588 3.563 -6.621 1.00 3.47 H new ATOM 0 HH12 ARG C 54 0.056 3.748 -7.240 1.00 3.47 H new ATOM 0 HH21 ARG C 54 0.853 0.325 -6.940 1.00 4.09 H new ATOM 0 HH22 ARG C 54 1.431 1.924 -7.420 1.00 4.09 H new ATOM 759 N SER C 55 -5.364 -1.669 -3.807 1.00 0.62 N ATOM 760 CA SER C 55 -5.976 -2.886 -4.314 1.00 0.65 C ATOM 761 C SER C 55 -6.985 -3.439 -3.306 1.00 0.60 C ATOM 762 O SER C 55 -8.082 -3.858 -3.670 1.00 0.68 O ATOM 763 CB SER C 55 -4.891 -3.917 -4.614 1.00 0.72 C ATOM 764 OG SER C 55 -3.877 -3.355 -5.433 1.00 1.54 O ATOM 0 H SER C 55 -4.361 -1.740 -3.638 1.00 0.62 H new ATOM 0 HA SER C 55 -6.512 -2.659 -5.235 1.00 0.65 H new ATOM 0 HB2 SER C 55 -4.455 -4.275 -3.681 1.00 0.72 H new ATOM 0 HB3 SER C 55 -5.331 -4.781 -5.113 1.00 0.72 H new ATOM 0 HG SER C 55 -3.190 -4.030 -5.613 1.00 1.54 H new ATOM 770 N CYS C 56 -6.607 -3.422 -2.033 1.00 0.52 N ATOM 771 CA CYS C 56 -7.493 -3.855 -0.955 1.00 0.54 C ATOM 772 C CYS C 56 -8.601 -2.835 -0.698 1.00 0.61 C ATOM 773 O CYS C 56 -9.627 -3.154 -0.097 1.00 0.72 O ATOM 774 CB CYS C 56 -6.693 -4.071 0.325 1.00 0.50 C ATOM 775 SG CYS C 56 -5.539 -5.461 0.250 1.00 0.65 S ATOM 0 H CYS C 56 -5.688 -3.111 -1.719 1.00 0.52 H new ATOM 0 HA CYS C 56 -7.956 -4.793 -1.263 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -6.135 -3.162 0.550 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -7.386 -4.232 1.151 1.00 0.50 H new ATOM 780 N SER C 57 -8.378 -1.608 -1.143 1.00 0.62 N ATOM 781 CA SER C 57 -9.303 -0.519 -0.882 1.00 0.74 C ATOM 782 C SER C 57 -10.473 -0.566 -1.861 1.00 0.89 C ATOM 783 O SER C 57 -11.500 0.082 -1.655 1.00 1.13 O ATOM 784 CB SER C 57 -8.564 0.821 -0.976 1.00 0.78 C ATOM 785 OG SER C 57 -9.370 1.901 -0.536 1.00 1.25 O ATOM 0 H SER C 57 -7.559 -1.342 -1.690 1.00 0.62 H new ATOM 0 HA SER C 57 -9.705 -0.626 0.125 1.00 0.74 H new ATOM 0 HB2 SER C 57 -7.656 0.778 -0.375 1.00 0.78 H new ATOM 0 HB3 SER C 57 -8.256 0.994 -2.007 1.00 0.78 H new ATOM 0 HG SER C 57 -9.115 2.716 -1.016 1.00 1.25 H new ATOM 791 N GLY C 58 -10.320 -1.347 -2.918 1.00 0.86 N ATOM 792 CA GLY C 58 -11.393 -1.517 -3.869 1.00 1.06 C ATOM 793 C GLY C 58 -12.269 -2.695 -3.508 1.00 1.50 C ATOM 794 O GLY C 58 -11.772 -3.713 -3.020 1.00 2.19 O ATOM 0 H GLY C 58 -9.469 -1.867 -3.133 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -11.997 -0.610 -3.904 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -10.978 -1.663 -4.866 1.00 1.06 H new ATOM 798 N ASP C 59 -13.565 -2.567 -3.735 1.00 2.14 N ATOM 799 CA ASP C 59 -14.488 -3.646 -3.417 1.00 3.08 C ATOM 800 C ASP C 59 -14.624 -4.576 -4.611 1.00 3.78 C ATOM 801 O ASP C 59 -14.426 -4.162 -5.755 1.00 4.32 O ATOM 802 CB ASP C 59 -15.866 -3.103 -3.013 1.00 3.95 C ATOM 803 CG ASP C 59 -16.673 -2.592 -4.189 1.00 4.66 C ATOM 804 OD1 ASP C 59 -16.448 -1.436 -4.614 1.00 5.12 O ATOM 805 OD2 ASP C 59 -17.526 -3.346 -4.707 1.00 5.15 O ATOM 0 H ASP C 59 -14.000 -1.735 -4.134 1.00 2.14 H new ATOM 0 HA ASP C 59 -14.084 -4.199 -2.569 1.00 3.08 H new ATOM 0 HB2 ASP C 59 -16.427 -3.891 -2.510 1.00 3.95 H new ATOM 0 HB3 ASP C 59 -15.735 -2.296 -2.292 1.00 3.95 H new ATOM 810 N VAL C 60 -14.941 -5.827 -4.343 1.00 4.28 N ATOM 811 CA VAL C 60 -15.092 -6.810 -5.398 1.00 5.35 C ATOM 812 C VAL C 60 -16.340 -7.658 -5.175 1.00 6.12 C ATOM 813 O VAL C 60 -16.537 -8.238 -4.104 1.00 6.50 O ATOM 814 CB VAL C 60 -13.838 -7.712 -5.519 1.00 5.93 C ATOM 815 CG1 VAL C 60 -13.532 -8.425 -4.209 1.00 6.76 C ATOM 816 CG2 VAL C 60 -14.003 -8.716 -6.653 1.00 6.03 C ATOM 0 H VAL C 60 -15.099 -6.188 -3.402 1.00 4.28 H new ATOM 0 HA VAL C 60 -15.204 -6.267 -6.337 1.00 5.35 H new ATOM 0 HB VAL C 60 -12.990 -7.067 -5.749 1.00 5.93 H new ATOM 0 HG11 VAL C 60 -12.646 -9.048 -4.332 1.00 6.76 H new ATOM 0 HG12 VAL C 60 -13.351 -7.688 -3.427 1.00 6.76 H new ATOM 0 HG13 VAL C 60 -14.380 -9.050 -3.929 1.00 6.76 H new ATOM 0 HG21 VAL C 60 -13.111 -9.339 -6.720 1.00 6.03 H new ATOM 0 HG22 VAL C 60 -14.871 -9.345 -6.458 1.00 6.03 H new ATOM 0 HG23 VAL C 60 -14.145 -8.183 -7.593 1.00 6.03 H new ATOM 826 N THR C 61 -17.202 -7.682 -6.176 1.00 6.63 N ATOM 827 CA THR C 61 -18.382 -8.522 -6.149 1.00 7.54 C ATOM 828 C THR C 61 -18.028 -9.949 -6.571 1.00 8.48 C ATOM 829 O THR C 61 -17.597 -10.177 -7.707 1.00 8.83 O ATOM 830 CB THR C 61 -19.470 -7.947 -7.076 1.00 7.91 C ATOM 831 OG1 THR C 61 -18.873 -7.488 -8.297 1.00 7.75 O ATOM 832 CG2 THR C 61 -20.203 -6.795 -6.407 1.00 8.22 C ATOM 0 H THR C 61 -17.104 -7.123 -7.024 1.00 6.63 H new ATOM 0 HA THR C 61 -18.768 -8.545 -5.130 1.00 7.54 H new ATOM 0 HB THR C 61 -20.189 -8.738 -7.290 1.00 7.91 H new ATOM 0 HG1 THR C 61 -18.199 -8.134 -8.595 1.00 7.75 H new ATOM 0 HG21 THR C 61 -20.965 -6.407 -7.083 1.00 8.22 H new ATOM 0 HG22 THR C 61 -20.676 -7.148 -5.491 1.00 8.22 H new ATOM 0 HG23 THR C 61 -19.494 -6.003 -6.168 1.00 8.22 H new ATOM 840 N PRO C 62 -18.164 -10.920 -5.650 1.00 9.10 N ATOM 841 CA PRO C 62 -17.846 -12.325 -5.923 1.00 10.15 C ATOM 842 C PRO C 62 -18.658 -12.880 -7.086 1.00 10.94 C ATOM 843 O PRO C 62 -19.872 -12.672 -7.169 1.00 11.04 O ATOM 844 CB PRO C 62 -18.213 -13.044 -4.621 1.00 10.68 C ATOM 845 CG PRO C 62 -18.191 -11.982 -3.579 1.00 10.16 C ATOM 846 CD PRO C 62 -18.632 -10.724 -4.269 1.00 9.07 C ATOM 0 HA PRO C 62 -16.803 -12.456 -6.210 1.00 10.15 H new ATOM 0 HB2 PRO C 62 -19.196 -13.510 -4.690 1.00 10.68 H new ATOM 0 HB3 PRO C 62 -17.500 -13.837 -4.393 1.00 10.68 H new ATOM 0 HG2 PRO C 62 -18.858 -12.230 -2.754 1.00 10.16 H new ATOM 0 HG3 PRO C 62 -17.192 -11.868 -3.158 1.00 10.16 H new ATOM 0 HD2 PRO C 62 -19.714 -10.597 -4.224 1.00 9.07 H new ATOM 0 HD3 PRO C 62 -18.188 -9.838 -3.815 1.00 9.07 H new ATOM 854 N ALA C 63 -17.983 -13.578 -7.980 1.00 11.65 N ATOM 855 CA ALA C 63 -18.625 -14.131 -9.157 1.00 12.54 C ATOM 856 C ALA C 63 -18.984 -15.592 -8.925 1.00 13.45 C ATOM 857 O ALA C 63 -18.224 -16.323 -8.287 1.00 13.86 O ATOM 858 CB ALA C 63 -17.711 -13.991 -10.366 1.00 13.10 C ATOM 0 H ALA C 63 -16.985 -13.776 -7.912 1.00 11.65 H new ATOM 0 HA ALA C 63 -19.544 -13.577 -9.350 1.00 12.54 H new ATOM 0 HB1 ALA C 63 -18.203 -14.409 -11.244 1.00 13.10 H new ATOM 0 HB2 ALA C 63 -17.495 -12.937 -10.539 1.00 13.10 H new ATOM 0 HB3 ALA C 63 -16.780 -14.527 -10.182 1.00 13.10 H new ATOM 864 N PRO C 64 -20.146 -16.044 -9.426 1.00 13.89 N ATOM 865 CA PRO C 64 -20.578 -17.433 -9.283 1.00 14.85 C ATOM 866 C PRO C 64 -19.816 -18.366 -10.223 1.00 15.87 C ATOM 867 O PRO C 64 -20.396 -18.973 -11.125 1.00 16.55 O ATOM 868 CB PRO C 64 -22.071 -17.403 -9.649 1.00 15.07 C ATOM 869 CG PRO C 64 -22.419 -15.965 -9.878 1.00 14.50 C ATOM 870 CD PRO C 64 -21.132 -15.250 -10.169 1.00 13.64 C ATOM 0 HA PRO C 64 -20.391 -17.812 -8.278 1.00 14.85 H new ATOM 0 HB2 PRO C 64 -22.264 -17.997 -10.542 1.00 15.07 H new ATOM 0 HB3 PRO C 64 -22.676 -17.827 -8.848 1.00 15.07 H new ATOM 0 HG2 PRO C 64 -23.115 -15.863 -10.711 1.00 14.50 H new ATOM 0 HG3 PRO C 64 -22.907 -15.541 -9.001 1.00 14.50 H new ATOM 0 HD2 PRO C 64 -20.913 -15.229 -11.237 1.00 13.64 H new ATOM 0 HD3 PRO C 64 -21.158 -14.215 -9.828 1.00 13.64 H new ATOM 878 N VAL C 65 -18.510 -18.452 -10.017 1.00 16.09 N ATOM 879 CA VAL C 65 -17.656 -19.302 -10.830 1.00 17.13 C ATOM 880 C VAL C 65 -16.449 -19.781 -10.021 1.00 17.88 C ATOM 881 O VAL C 65 -15.762 -18.988 -9.372 1.00 18.07 O ATOM 882 CB VAL C 65 -17.190 -18.569 -12.115 1.00 17.14 C ATOM 883 CG1 VAL C 65 -16.456 -17.276 -11.784 1.00 17.22 C ATOM 884 CG2 VAL C 65 -16.320 -19.474 -12.971 1.00 16.99 C ATOM 0 H VAL C 65 -18.016 -17.938 -9.287 1.00 16.09 H new ATOM 0 HA VAL C 65 -18.241 -20.170 -11.133 1.00 17.13 H new ATOM 0 HB VAL C 65 -18.082 -18.310 -12.686 1.00 17.14 H new ATOM 0 HG11 VAL C 65 -16.144 -16.788 -12.707 1.00 17.22 H new ATOM 0 HG12 VAL C 65 -17.120 -16.612 -11.230 1.00 17.22 H new ATOM 0 HG13 VAL C 65 -15.579 -17.501 -11.178 1.00 17.22 H new ATOM 0 HG21 VAL C 65 -16.006 -18.937 -13.866 1.00 16.99 H new ATOM 0 HG22 VAL C 65 -15.441 -19.777 -12.403 1.00 16.99 H new ATOM 0 HG23 VAL C 65 -16.888 -20.358 -13.259 1.00 16.99 H new ATOM 894 N GLU C 66 -16.217 -21.085 -10.036 1.00 18.42 N ATOM 895 CA GLU C 66 -15.075 -21.663 -9.347 1.00 19.24 C ATOM 896 C GLU C 66 -13.891 -21.788 -10.295 1.00 19.89 C ATOM 897 O GLU C 66 -12.944 -20.983 -10.176 1.00 20.26 O ATOM 898 CB GLU C 66 -15.433 -23.031 -8.762 1.00 19.51 C ATOM 899 CG GLU C 66 -16.465 -22.968 -7.649 1.00 19.47 C ATOM 900 CD GLU C 66 -15.989 -22.162 -6.459 1.00 19.59 C ATOM 901 OE1 GLU C 66 -15.237 -22.709 -5.623 1.00 19.84 O ATOM 902 OE2 GLU C 66 -16.362 -20.977 -6.344 1.00 19.53 O ATOM 903 OXT GLU C 66 -13.917 -22.679 -11.172 1.00 20.13 O ATOM 0 H GLU C 66 -16.806 -21.763 -10.519 1.00 18.42 H new ATOM 0 HA GLU C 66 -14.798 -21.000 -8.528 1.00 19.24 H new ATOM 0 HB2 GLU C 66 -15.811 -23.670 -9.560 1.00 19.51 H new ATOM 0 HB3 GLU C 66 -14.527 -23.501 -8.379 1.00 19.51 H new ATOM 0 HG2 GLU C 66 -17.385 -22.529 -8.036 1.00 19.47 H new ATOM 0 HG3 GLU C 66 -16.706 -23.980 -7.325 1.00 19.47 H new TER 910 GLU C 66 HETATM 911 ZN ZN C 101 4.628 7.440 -0.664 1.00 0.44 ZN HETATM 912 ZN ZN C 102 -3.392 -4.645 0.358 1.00 0.49 ZN