USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=9 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 -83:sc= 0.205 USER MOD Set 1.2: C 29 HIS : no HD1:sc= -0.0394 X(o=0.17,f=0.041) USER MOD Single : C 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 6 GLN : amide:sc= -1.37 K(o=-1.4,f=-6.2!) USER MOD Single : C 7 GLN :FLIP amide:sc= 0 F(o=-0.93,f=0) USER MOD Single : C 8 ASN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : C 22 THR OG1 : rot 180:sc= 0 USER MOD Single : C 39 HIS : no HD1:sc= -0.891 X(o=-0.89,f=-1.1) 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 -30:sc= 0.185 USER MOD Single : C 55 SER OG : rot 180:sc= 0 USER MOD Single : C 57 SER OG : rot -73:sc= -0.115 USER MOD Single : C 61 THR OG1 : rot 42:sc= 0.00976 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 25.011 -1.167 -22.142 1.00 20.38 N ATOM 2 CA GLY C 1 23.587 -1.580 -22.119 1.00 19.89 C ATOM 3 C GLY C 1 23.150 -2.029 -20.741 1.00 19.10 C ATOM 4 O GLY C 1 23.554 -3.095 -20.269 1.00 18.87 O ATOM 0 H1 GLY C 1 25.270 -0.867 -23.103 1.00 20.38 H new ATOM 0 H2 GLY C 1 25.154 -0.376 -21.482 1.00 20.38 H new ATOM 0 H3 GLY C 1 25.609 -1.968 -21.857 1.00 20.38 H new ATOM 0 HA2 GLY C 1 22.963 -0.748 -22.444 1.00 19.89 H new ATOM 0 HA3 GLY C 1 23.433 -2.391 -22.831 1.00 19.89 H new ATOM 10 N ALA C 2 22.328 -1.218 -20.093 1.00 18.81 N ATOM 11 CA ALA C 2 21.841 -1.524 -18.759 1.00 18.18 C ATOM 12 C ALA C 2 20.430 -0.988 -18.573 1.00 17.47 C ATOM 13 O ALA C 2 20.222 0.220 -18.460 1.00 17.29 O ATOM 14 CB ALA C 2 22.774 -0.945 -17.707 1.00 18.51 C ATOM 0 H ALA C 2 21.983 -0.337 -20.474 1.00 18.81 H new ATOM 0 HA ALA C 2 21.817 -2.607 -18.639 1.00 18.18 H new ATOM 0 HB1 ALA C 2 22.395 -1.183 -16.713 1.00 18.51 H new ATOM 0 HB2 ALA C 2 23.769 -1.373 -17.828 1.00 18.51 H new ATOM 0 HB3 ALA C 2 22.828 0.137 -17.825 1.00 18.51 H new ATOM 20 N MET C 3 19.464 -1.889 -18.556 1.00 17.21 N ATOM 21 CA MET C 3 18.069 -1.506 -18.391 1.00 16.67 C ATOM 22 C MET C 3 17.664 -1.624 -16.929 1.00 16.02 C ATOM 23 O MET C 3 17.290 -0.637 -16.294 1.00 15.80 O ATOM 24 CB MET C 3 17.167 -2.380 -19.268 1.00 16.93 C ATOM 25 CG MET C 3 17.508 -2.311 -20.748 1.00 17.23 C ATOM 26 SD MET C 3 16.438 -3.346 -21.767 1.00 17.56 S ATOM 27 CE MET C 3 17.172 -3.085 -23.382 1.00 18.06 C ATOM 0 H MET C 3 19.618 -2.893 -18.654 1.00 17.21 H new ATOM 0 HA MET C 3 17.952 -0.469 -18.704 1.00 16.67 H new ATOM 0 HB2 MET C 3 17.242 -3.415 -18.934 1.00 16.93 H new ATOM 0 HB3 MET C 3 16.130 -2.074 -19.128 1.00 16.93 H new ATOM 0 HG2 MET C 3 17.432 -1.277 -21.085 1.00 17.23 H new ATOM 0 HG3 MET C 3 18.544 -2.618 -20.891 1.00 17.23 H new ATOM 0 HE1 MET C 3 16.623 -3.659 -24.128 1.00 18.06 H new ATOM 0 HE2 MET C 3 17.128 -2.026 -23.635 1.00 18.06 H new ATOM 0 HE3 MET C 3 18.212 -3.411 -23.366 1.00 18.06 H new ATOM 37 N GLU C 4 17.753 -2.834 -16.397 1.00 15.89 N ATOM 38 CA GLU C 4 17.422 -3.081 -15.001 1.00 15.45 C ATOM 39 C GLU C 4 18.683 -3.251 -14.164 1.00 14.85 C ATOM 40 O GLU C 4 18.653 -3.089 -12.944 1.00 14.73 O ATOM 41 CB GLU C 4 16.539 -4.324 -14.874 1.00 15.88 C ATOM 42 CG GLU C 4 15.144 -4.140 -15.446 1.00 16.30 C ATOM 43 CD GLU C 4 14.338 -3.113 -14.678 1.00 16.61 C ATOM 44 OE1 GLU C 4 13.682 -3.489 -13.685 1.00 16.83 O ATOM 45 OE2 GLU C 4 14.352 -1.924 -15.065 1.00 16.78 O ATOM 0 H GLU C 4 18.052 -3.662 -16.912 1.00 15.89 H new ATOM 0 HA GLU C 4 16.874 -2.216 -14.627 1.00 15.45 H new ATOM 0 HB2 GLU C 4 17.024 -5.157 -15.382 1.00 15.88 H new ATOM 0 HB3 GLU C 4 16.458 -4.596 -13.822 1.00 15.88 H new ATOM 0 HG2 GLU C 4 15.219 -3.833 -16.489 1.00 16.30 H new ATOM 0 HG3 GLU C 4 14.619 -5.095 -15.432 1.00 16.30 H new ATOM 52 N GLY C 5 19.790 -3.565 -14.827 1.00 14.66 N ATOM 53 CA GLY C 5 21.035 -3.819 -14.129 1.00 14.26 C ATOM 54 C GLY C 5 21.768 -2.551 -13.748 1.00 13.87 C ATOM 55 O GLY C 5 22.794 -2.217 -14.339 1.00 13.77 O ATOM 0 H GLY C 5 19.847 -3.648 -15.842 1.00 14.66 H new ATOM 0 HA2 GLY C 5 20.829 -4.398 -13.229 1.00 14.26 H new ATOM 0 HA3 GLY C 5 21.681 -4.430 -14.760 1.00 14.26 H new ATOM 59 N GLN C 6 21.238 -1.844 -12.763 1.00 13.82 N ATOM 60 CA GLN C 6 21.872 -0.631 -12.267 1.00 13.64 C ATOM 61 C GLN C 6 22.565 -0.904 -10.941 1.00 12.68 C ATOM 62 O GLN C 6 23.120 0.002 -10.320 1.00 12.45 O ATOM 63 CB GLN C 6 20.838 0.485 -12.108 1.00 14.30 C ATOM 64 CG GLN C 6 20.195 0.920 -13.418 1.00 14.92 C ATOM 65 CD GLN C 6 21.164 1.626 -14.356 1.00 15.49 C ATOM 66 OE1 GLN C 6 22.366 1.365 -14.348 1.00 15.79 O ATOM 67 NE2 GLN C 6 20.646 2.532 -15.167 1.00 15.80 N ATOM 0 H GLN C 6 20.368 -2.089 -12.290 1.00 13.82 H new ATOM 0 HA GLN C 6 22.620 -0.308 -12.991 1.00 13.64 H new ATOM 0 HB2 GLN C 6 20.058 0.149 -11.425 1.00 14.30 H new ATOM 0 HB3 GLN C 6 21.317 1.348 -11.645 1.00 14.30 H new ATOM 0 HG2 GLN C 6 19.784 0.045 -13.922 1.00 14.92 H new ATOM 0 HG3 GLN C 6 19.359 1.585 -13.202 1.00 14.92 H new ATOM 0 HE21 GLN C 6 19.644 2.722 -15.146 1.00 15.80 H new ATOM 0 HE22 GLN C 6 21.248 3.041 -15.814 1.00 15.80 H new ATOM 76 N GLN C 7 22.503 -2.166 -10.515 1.00 12.28 N ATOM 77 CA GLN C 7 23.148 -2.625 -9.285 1.00 11.51 C ATOM 78 C GLN C 7 22.538 -1.962 -8.056 1.00 10.75 C ATOM 79 O GLN C 7 23.177 -1.861 -7.008 1.00 10.49 O ATOM 80 CB GLN C 7 24.659 -2.382 -9.337 1.00 11.80 C ATOM 81 CG GLN C 7 25.384 -3.296 -10.312 1.00 12.20 C ATOM 82 CD GLN C 7 26.870 -3.010 -10.403 1.00 12.74 C ATOM 83 OE1 GLN C 7 27.451 -2.499 -9.328 1.00 12.97 O flip ATOM 84 NE2 GLN C 7 27.493 -3.238 -11.439 1.00 13.13 N flip ATOM 0 H GLN C 7 22.002 -2.901 -11.015 1.00 12.28 H new ATOM 0 HA GLN C 7 22.976 -3.698 -9.204 1.00 11.51 H new ATOM 0 HB2 GLN C 7 24.843 -1.345 -9.617 1.00 11.80 H new ATOM 0 HB3 GLN C 7 25.077 -2.522 -8.340 1.00 11.80 H new ATOM 0 HG2 GLN C 7 25.238 -4.332 -10.007 1.00 12.20 H new ATOM 0 HG3 GLN C 7 24.938 -3.189 -11.301 1.00 12.20 H new ATOM 0 HE21 GLN C 7 27.012 -3.632 -12.247 1.00 13.13 H new ATOM 0 HE22 GLN C 7 28.491 -3.033 -11.490 1.00 13.13 H new ATOM 93 N ASN C 8 21.298 -1.524 -8.191 1.00 10.61 N ATOM 94 CA ASN C 8 20.572 -0.931 -7.080 1.00 10.12 C ATOM 95 C ASN C 8 19.685 -1.980 -6.435 1.00 9.04 C ATOM 96 O ASN C 8 18.810 -2.550 -7.092 1.00 8.88 O ATOM 97 CB ASN C 8 19.723 0.254 -7.551 1.00 10.85 C ATOM 98 CG ASN C 8 18.919 0.882 -6.426 1.00 11.31 C ATOM 99 OD1 ASN C 8 19.339 0.886 -5.270 1.00 11.47 O ATOM 100 ND2 ASN C 8 17.752 1.411 -6.756 1.00 11.74 N ATOM 0 H ASN C 8 20.771 -1.568 -9.063 1.00 10.61 H new ATOM 0 HA ASN C 8 21.293 -0.564 -6.350 1.00 10.12 H new ATOM 0 HB2 ASN C 8 20.373 1.009 -7.993 1.00 10.85 H new ATOM 0 HB3 ASN C 8 19.044 -0.080 -8.335 1.00 10.85 H new ATOM 0 HD21 ASN C 8 17.167 1.842 -6.040 1.00 11.74 H new ATOM 0 HD22 ASN C 8 17.438 1.388 -7.726 1.00 11.74 H new ATOM 107 N LEU C 9 19.917 -2.244 -5.161 1.00 8.49 N ATOM 108 CA LEU C 9 19.143 -3.242 -4.441 1.00 7.55 C ATOM 109 C LEU C 9 17.798 -2.670 -4.012 1.00 6.52 C ATOM 110 O LEU C 9 17.582 -2.364 -2.836 1.00 6.53 O ATOM 111 CB LEU C 9 19.909 -3.771 -3.219 1.00 7.88 C ATOM 112 CG LEU C 9 21.050 -4.753 -3.517 1.00 8.24 C ATOM 113 CD1 LEU C 9 22.211 -4.062 -4.215 1.00 8.67 C ATOM 114 CD2 LEU C 9 21.522 -5.417 -2.233 1.00 8.72 C ATOM 0 H LEU C 9 20.635 -1.782 -4.603 1.00 8.49 H new ATOM 0 HA LEU C 9 18.971 -4.078 -5.119 1.00 7.55 H new ATOM 0 HB2 LEU C 9 20.320 -2.920 -2.676 1.00 7.88 H new ATOM 0 HB3 LEU C 9 19.199 -4.261 -2.553 1.00 7.88 H new ATOM 0 HG LEU C 9 20.666 -5.518 -4.191 1.00 8.24 H new ATOM 0 HD11 LEU C 9 23.001 -4.787 -4.411 1.00 8.67 H new ATOM 0 HD12 LEU C 9 21.867 -3.636 -5.158 1.00 8.67 H new ATOM 0 HD13 LEU C 9 22.598 -3.267 -3.577 1.00 8.67 H new ATOM 0 HD21 LEU C 9 22.332 -6.111 -2.459 1.00 8.72 H new ATOM 0 HD22 LEU C 9 21.880 -4.656 -1.540 1.00 8.72 H new ATOM 0 HD23 LEU C 9 20.694 -5.961 -1.779 1.00 8.72 H new ATOM 126 N ALA C 10 16.904 -2.504 -4.974 1.00 5.93 N ATOM 127 CA ALA C 10 15.556 -2.052 -4.687 1.00 5.15 C ATOM 128 C ALA C 10 14.747 -3.202 -4.096 1.00 4.09 C ATOM 129 O ALA C 10 14.628 -4.264 -4.711 1.00 3.79 O ATOM 130 CB ALA C 10 14.895 -1.512 -5.946 1.00 5.31 C ATOM 0 H ALA C 10 17.090 -2.677 -5.962 1.00 5.93 H new ATOM 0 HA ALA C 10 15.597 -1.242 -3.959 1.00 5.15 H new ATOM 0 HB1 ALA C 10 13.884 -1.178 -5.712 1.00 5.31 H new ATOM 0 HB2 ALA C 10 15.475 -0.673 -6.330 1.00 5.31 H new ATOM 0 HB3 ALA C 10 14.851 -2.298 -6.700 1.00 5.31 H new ATOM 136 N PRO C 11 14.192 -3.009 -2.891 1.00 4.05 N ATOM 137 CA PRO C 11 13.469 -4.065 -2.172 1.00 3.68 C ATOM 138 C PRO C 11 12.118 -4.398 -2.795 1.00 2.90 C ATOM 139 O PRO C 11 11.487 -5.393 -2.437 1.00 3.43 O ATOM 140 CB PRO C 11 13.282 -3.475 -0.772 1.00 4.66 C ATOM 141 CG PRO C 11 13.290 -2.000 -0.978 1.00 5.25 C ATOM 142 CD PRO C 11 14.228 -1.746 -2.126 1.00 5.02 C ATOM 0 HA PRO C 11 14.017 -5.007 -2.189 1.00 3.68 H new ATOM 0 HB2 PRO C 11 12.345 -3.807 -0.324 1.00 4.66 H new ATOM 0 HB3 PRO C 11 14.083 -3.785 -0.101 1.00 4.66 H new ATOM 0 HG2 PRO C 11 12.289 -1.632 -1.204 1.00 5.25 H new ATOM 0 HG3 PRO C 11 13.625 -1.482 -0.079 1.00 5.25 H new ATOM 0 HD2 PRO C 11 13.900 -0.901 -2.732 1.00 5.02 H new ATOM 0 HD3 PRO C 11 15.235 -1.517 -1.778 1.00 5.02 H new ATOM 150 N GLY C 12 11.671 -3.559 -3.717 1.00 2.28 N ATOM 151 CA GLY C 12 10.362 -3.741 -4.317 1.00 2.25 C ATOM 152 C GLY C 12 9.264 -3.181 -3.440 1.00 1.93 C ATOM 153 O GLY C 12 8.376 -2.467 -3.915 1.00 2.19 O ATOM 0 H GLY C 12 12.191 -2.753 -4.062 1.00 2.28 H new ATOM 0 HA2 GLY C 12 10.336 -3.251 -5.290 1.00 2.25 H new ATOM 0 HA3 GLY C 12 10.185 -4.803 -4.489 1.00 2.25 H new ATOM 157 N ALA C 13 9.332 -3.506 -2.155 1.00 1.67 N ATOM 158 CA ALA C 13 8.390 -2.995 -1.173 1.00 1.63 C ATOM 159 C ALA C 13 8.706 -1.543 -0.831 1.00 1.27 C ATOM 160 O ALA C 13 9.281 -1.244 0.216 1.00 1.33 O ATOM 161 CB ALA C 13 8.418 -3.862 0.079 1.00 2.07 C ATOM 0 H ALA C 13 10.040 -4.129 -1.767 1.00 1.67 H new ATOM 0 HA ALA C 13 7.387 -3.031 -1.598 1.00 1.63 H new ATOM 0 HB1 ALA C 13 7.709 -3.471 0.808 1.00 2.07 H new ATOM 0 HB2 ALA C 13 8.145 -4.885 -0.180 1.00 2.07 H new ATOM 0 HB3 ALA C 13 9.421 -3.852 0.506 1.00 2.07 H new ATOM 167 N ARG C 14 8.332 -0.652 -1.733 1.00 1.06 N ATOM 168 CA ARG C 14 8.555 0.774 -1.562 1.00 0.77 C ATOM 169 C ARG C 14 7.384 1.545 -2.157 1.00 0.65 C ATOM 170 O ARG C 14 6.801 1.115 -3.154 1.00 0.73 O ATOM 171 CB ARG C 14 9.864 1.184 -2.247 1.00 0.75 C ATOM 172 CG ARG C 14 10.144 2.679 -2.205 1.00 1.01 C ATOM 173 CD ARG C 14 11.447 3.023 -2.906 1.00 1.12 C ATOM 174 NE ARG C 14 12.613 2.492 -2.201 1.00 1.74 N ATOM 175 CZ ARG C 14 13.847 2.469 -2.709 1.00 2.20 C ATOM 176 NH1 ARG C 14 14.072 2.898 -3.945 1.00 2.19 N ATOM 177 NH2 ARG C 14 14.855 2.010 -1.979 1.00 3.18 N ATOM 0 H ARG C 14 7.865 -0.897 -2.606 1.00 1.06 H new ATOM 0 HA ARG C 14 8.631 1.005 -0.499 1.00 0.77 H new ATOM 0 HB2 ARG C 14 10.691 0.657 -1.772 1.00 0.75 H new ATOM 0 HB3 ARG C 14 9.835 0.860 -3.287 1.00 0.75 H new ATOM 0 HG2 ARG C 14 9.323 3.217 -2.678 1.00 1.01 H new ATOM 0 HG3 ARG C 14 10.189 3.013 -1.168 1.00 1.01 H new ATOM 0 HD2 ARG C 14 11.427 2.626 -3.921 1.00 1.12 H new ATOM 0 HD3 ARG C 14 11.537 4.106 -2.989 1.00 1.12 H new ATOM 0 HE ARG C 14 12.475 2.116 -1.263 1.00 1.74 H new ATOM 0 HH11 ARG C 14 13.300 3.248 -4.512 1.00 2.19 H new ATOM 0 HH12 ARG C 14 15.017 2.878 -4.328 1.00 2.19 H new ATOM 0 HH21 ARG C 14 14.687 1.675 -1.030 1.00 3.18 H new ATOM 0 HH22 ARG C 14 15.798 1.992 -2.366 1.00 3.18 H new ATOM 191 N CYS C 15 7.030 2.664 -1.535 1.00 0.53 N ATOM 192 CA CYS C 15 5.962 3.510 -2.040 1.00 0.46 C ATOM 193 C CYS C 15 6.396 4.130 -3.367 1.00 0.42 C ATOM 194 O CYS C 15 7.168 5.090 -3.399 1.00 0.40 O ATOM 195 CB CYS C 15 5.643 4.589 -0.999 1.00 0.46 C ATOM 196 SG CYS C 15 4.298 5.718 -1.429 1.00 0.48 S ATOM 0 H CYS C 15 7.469 3.004 -0.680 1.00 0.53 H new ATOM 0 HA CYS C 15 5.060 2.923 -2.216 1.00 0.46 H new ATOM 0 HB2 CYS C 15 5.394 4.098 -0.058 1.00 0.46 H new ATOM 0 HB3 CYS C 15 6.544 5.177 -0.823 1.00 0.46 H new ATOM 201 N GLY C 16 5.870 3.587 -4.459 1.00 0.56 N ATOM 202 CA GLY C 16 6.337 3.959 -5.782 1.00 0.65 C ATOM 203 C GLY C 16 5.676 5.208 -6.310 1.00 0.54 C ATOM 204 O GLY C 16 6.107 5.771 -7.318 1.00 0.61 O ATOM 0 H GLY C 16 5.124 2.892 -4.451 1.00 0.56 H new ATOM 0 HA2 GLY C 16 7.416 4.111 -5.751 1.00 0.65 H new ATOM 0 HA3 GLY C 16 6.150 3.136 -6.472 1.00 0.65 H new ATOM 208 N VAL C 17 4.626 5.645 -5.634 1.00 0.52 N ATOM 209 CA VAL C 17 3.917 6.851 -6.029 1.00 0.65 C ATOM 210 C VAL C 17 4.815 8.074 -5.863 1.00 0.66 C ATOM 211 O VAL C 17 4.862 8.944 -6.731 1.00 0.86 O ATOM 212 CB VAL C 17 2.628 7.040 -5.204 1.00 0.78 C ATOM 213 CG1 VAL C 17 1.873 8.281 -5.656 1.00 1.04 C ATOM 214 CG2 VAL C 17 1.741 5.808 -5.307 1.00 0.94 C ATOM 0 H VAL C 17 4.246 5.182 -4.808 1.00 0.52 H new ATOM 0 HA VAL C 17 3.642 6.743 -7.078 1.00 0.65 H new ATOM 0 HB VAL C 17 2.910 7.175 -4.160 1.00 0.78 H new ATOM 0 HG11 VAL C 17 0.968 8.393 -5.060 1.00 1.04 H new ATOM 0 HG12 VAL C 17 2.505 9.159 -5.525 1.00 1.04 H new ATOM 0 HG13 VAL C 17 1.605 8.181 -6.708 1.00 1.04 H new ATOM 0 HG21 VAL C 17 0.836 5.961 -4.718 1.00 0.94 H new ATOM 0 HG22 VAL C 17 1.471 5.640 -6.350 1.00 0.94 H new ATOM 0 HG23 VAL C 17 2.279 4.940 -4.927 1.00 0.94 H new ATOM 224 N CYS C 18 5.546 8.123 -4.758 1.00 0.55 N ATOM 225 CA CYS C 18 6.432 9.245 -4.490 1.00 0.70 C ATOM 226 C CYS C 18 7.886 8.855 -4.739 1.00 0.68 C ATOM 227 O CYS C 18 8.677 9.655 -5.240 1.00 0.84 O ATOM 228 CB CYS C 18 6.259 9.729 -3.052 1.00 0.82 C ATOM 229 SG CYS C 18 6.725 8.503 -1.812 1.00 0.82 S ATOM 0 H CYS C 18 5.543 7.402 -4.036 1.00 0.55 H new ATOM 0 HA CYS C 18 6.169 10.056 -5.169 1.00 0.70 H new ATOM 0 HB2 CYS C 18 6.859 10.627 -2.906 1.00 0.82 H new ATOM 0 HB3 CYS C 18 5.218 10.013 -2.896 1.00 0.82 H new ATOM 234 N GLY C 19 8.230 7.618 -4.394 1.00 0.60 N ATOM 235 CA GLY C 19 9.590 7.150 -4.564 1.00 0.67 C ATOM 236 C GLY C 19 10.283 6.912 -3.238 1.00 0.68 C ATOM 237 O GLY C 19 11.406 6.412 -3.196 1.00 0.77 O ATOM 0 H GLY C 19 7.588 6.931 -3.999 1.00 0.60 H new ATOM 0 HA2 GLY C 19 9.585 6.225 -5.141 1.00 0.67 H new ATOM 0 HA3 GLY C 19 10.155 7.882 -5.141 1.00 0.67 H new ATOM 241 N ASP C 20 9.613 7.268 -2.151 1.00 0.70 N ATOM 242 CA ASP C 20 10.176 7.107 -0.817 1.00 0.70 C ATOM 243 C ASP C 20 9.591 5.891 -0.116 1.00 0.52 C ATOM 244 O ASP C 20 8.383 5.655 -0.159 1.00 0.44 O ATOM 245 CB ASP C 20 9.925 8.353 0.038 1.00 0.80 C ATOM 246 CG ASP C 20 10.813 9.518 -0.342 1.00 1.30 C ATOM 247 OD1 ASP C 20 11.917 9.639 0.231 1.00 1.40 O ATOM 248 OD2 ASP C 20 10.410 10.327 -1.203 1.00 2.10 O ATOM 0 H ASP C 20 8.676 7.671 -2.167 1.00 0.70 H new ATOM 0 HA ASP C 20 11.250 6.964 -0.936 1.00 0.70 H new ATOM 0 HB2 ASP C 20 8.881 8.651 -0.061 1.00 0.80 H new ATOM 0 HB3 ASP C 20 10.088 8.106 1.087 1.00 0.80 H new ATOM 253 N GLY C 21 10.457 5.115 0.515 1.00 0.55 N ATOM 254 CA GLY C 21 10.016 3.998 1.325 1.00 0.51 C ATOM 255 C GLY C 21 10.193 4.287 2.801 1.00 0.45 C ATOM 256 O GLY C 21 9.913 3.444 3.653 1.00 0.51 O ATOM 0 H GLY C 21 11.469 5.240 0.480 1.00 0.55 H new ATOM 0 HA2 GLY C 21 8.967 3.786 1.117 1.00 0.51 H new ATOM 0 HA3 GLY C 21 10.581 3.105 1.056 1.00 0.51 H new ATOM 260 N THR C 22 10.673 5.487 3.093 1.00 0.44 N ATOM 261 CA THR C 22 10.848 5.939 4.462 1.00 0.46 C ATOM 262 C THR C 22 9.496 6.157 5.133 1.00 0.39 C ATOM 263 O THR C 22 8.609 6.787 4.550 1.00 0.41 O ATOM 264 CB THR C 22 11.641 7.257 4.504 1.00 0.60 C ATOM 265 OG1 THR C 22 12.880 7.106 3.800 1.00 1.06 O ATOM 266 CG2 THR C 22 11.912 7.685 5.938 1.00 0.90 C ATOM 0 H THR C 22 10.951 6.171 2.389 1.00 0.44 H new ATOM 0 HA THR C 22 11.400 5.166 4.996 1.00 0.46 H new ATOM 0 HB THR C 22 11.042 8.030 4.022 1.00 0.60 H new ATOM 0 HG1 THR C 22 13.378 7.949 3.830 1.00 1.06 H new ATOM 0 HG21 THR C 22 12.474 8.619 5.939 1.00 0.90 H new ATOM 0 HG22 THR C 22 10.966 7.830 6.459 1.00 0.90 H new ATOM 0 HG23 THR C 22 12.491 6.913 6.445 1.00 0.90 H new ATOM 274 N ASP C 23 9.348 5.628 6.347 1.00 0.41 N ATOM 275 CA ASP C 23 8.121 5.788 7.126 1.00 0.45 C ATOM 276 C ASP C 23 6.925 5.293 6.318 1.00 0.38 C ATOM 277 O ASP C 23 5.895 5.959 6.212 1.00 0.42 O ATOM 278 CB ASP C 23 7.942 7.256 7.535 1.00 0.59 C ATOM 279 CG ASP C 23 6.900 7.444 8.621 1.00 1.39 C ATOM 280 OD1 ASP C 23 7.174 7.104 9.795 1.00 1.75 O ATOM 281 OD2 ASP C 23 5.786 7.908 8.302 1.00 2.23 O ATOM 0 H ASP C 23 10.070 5.080 6.815 1.00 0.41 H new ATOM 0 HA ASP C 23 8.191 5.191 8.035 1.00 0.45 H new ATOM 0 HB2 ASP C 23 8.897 7.650 7.883 1.00 0.59 H new ATOM 0 HB3 ASP C 23 7.656 7.839 6.660 1.00 0.59 H new ATOM 286 N VAL C 24 7.083 4.113 5.740 1.00 0.33 N ATOM 287 CA VAL C 24 6.092 3.561 4.834 1.00 0.31 C ATOM 288 C VAL C 24 5.062 2.731 5.600 1.00 0.32 C ATOM 289 O VAL C 24 5.366 2.148 6.644 1.00 0.39 O ATOM 290 CB VAL C 24 6.772 2.706 3.735 1.00 0.36 C ATOM 291 CG1 VAL C 24 7.158 1.326 4.247 1.00 1.14 C ATOM 292 CG2 VAL C 24 5.893 2.610 2.504 1.00 1.16 C ATOM 0 H VAL C 24 7.897 3.515 5.885 1.00 0.33 H new ATOM 0 HA VAL C 24 5.573 4.389 4.352 1.00 0.31 H new ATOM 0 HB VAL C 24 7.696 3.211 3.453 1.00 0.36 H new ATOM 0 HG11 VAL C 24 7.631 0.760 3.445 1.00 1.14 H new ATOM 0 HG12 VAL C 24 7.855 1.428 5.079 1.00 1.14 H new ATOM 0 HG13 VAL C 24 6.265 0.800 4.584 1.00 1.14 H new ATOM 0 HG21 VAL C 24 6.392 2.005 1.747 1.00 1.16 H new ATOM 0 HG22 VAL C 24 4.943 2.147 2.771 1.00 1.16 H new ATOM 0 HG23 VAL C 24 5.711 3.609 2.108 1.00 1.16 H new ATOM 302 N LEU C 25 3.838 2.702 5.092 1.00 0.29 N ATOM 303 CA LEU C 25 2.761 1.957 5.724 1.00 0.30 C ATOM 304 C LEU C 25 2.563 0.616 5.030 1.00 0.30 C ATOM 305 O LEU C 25 2.878 0.462 3.849 1.00 0.34 O ATOM 306 CB LEU C 25 1.464 2.771 5.700 1.00 0.31 C ATOM 307 CG LEU C 25 1.458 4.004 6.605 1.00 0.37 C ATOM 308 CD1 LEU C 25 0.230 4.856 6.334 1.00 0.39 C ATOM 309 CD2 LEU C 25 1.502 3.592 8.069 1.00 0.48 C ATOM 0 H LEU C 25 3.566 3.190 4.238 1.00 0.29 H new ATOM 0 HA LEU C 25 3.032 1.770 6.763 1.00 0.30 H new ATOM 0 HB2 LEU C 25 1.272 3.090 4.676 1.00 0.31 H new ATOM 0 HB3 LEU C 25 0.639 2.121 5.992 1.00 0.31 H new ATOM 0 HG LEU C 25 2.347 4.595 6.385 1.00 0.37 H new ATOM 0 HD11 LEU C 25 0.242 5.729 6.986 1.00 0.39 H new ATOM 0 HD12 LEU C 25 0.235 5.181 5.293 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -0.669 4.271 6.527 1.00 0.39 H new ATOM 0 HD21 LEU C 25 1.497 4.482 8.698 1.00 0.48 H new ATOM 0 HD22 LEU C 25 0.631 2.979 8.301 1.00 0.48 H new ATOM 0 HD23 LEU C 25 2.410 3.019 8.259 1.00 0.48 H new ATOM 321 N ARG C 26 2.050 -0.349 5.776 1.00 0.31 N ATOM 322 CA ARG C 26 1.845 -1.693 5.261 1.00 0.33 C ATOM 323 C ARG C 26 0.355 -2.016 5.236 1.00 0.29 C ATOM 324 O ARG C 26 -0.388 -1.608 6.133 1.00 0.35 O ATOM 325 CB ARG C 26 2.567 -2.706 6.152 1.00 0.42 C ATOM 326 CG ARG C 26 2.886 -4.025 5.461 1.00 0.98 C ATOM 327 CD ARG C 26 4.155 -3.915 4.629 1.00 0.95 C ATOM 328 NE ARG C 26 5.319 -3.592 5.459 1.00 1.64 N ATOM 329 CZ ARG C 26 6.514 -3.243 4.979 1.00 2.21 C ATOM 330 NH1 ARG C 26 6.728 -3.204 3.669 1.00 2.24 N ATOM 331 NH2 ARG C 26 7.502 -2.951 5.813 1.00 3.18 N ATOM 0 H ARG C 26 1.766 -0.225 6.748 1.00 0.31 H new ATOM 0 HA ARG C 26 2.246 -1.749 4.249 1.00 0.33 H new ATOM 0 HB2 ARG C 26 3.496 -2.262 6.510 1.00 0.42 H new ATOM 0 HB3 ARG C 26 1.951 -2.907 7.028 1.00 0.42 H new ATOM 0 HG2 ARG C 26 3.004 -4.811 6.207 1.00 0.98 H new ATOM 0 HG3 ARG C 26 2.052 -4.315 4.822 1.00 0.98 H new ATOM 0 HD2 ARG C 26 4.330 -4.855 4.106 1.00 0.95 H new ATOM 0 HD3 ARG C 26 4.026 -3.146 3.868 1.00 0.95 H new ATOM 0 HE ARG C 26 5.208 -3.637 6.472 1.00 1.64 H new ATOM 0 HH11 ARG C 26 5.976 -3.442 3.022 1.00 2.24 H new ATOM 0 HH12 ARG C 26 7.644 -2.936 3.310 1.00 2.24 H new ATOM 0 HH21 ARG C 26 7.348 -2.993 6.820 1.00 3.18 H new ATOM 0 HH22 ARG C 26 8.416 -2.684 5.447 1.00 3.18 H new ATOM 345 N CYS C 27 -0.081 -2.739 4.214 1.00 0.29 N ATOM 346 CA CYS C 27 -1.473 -3.152 4.123 1.00 0.24 C ATOM 347 C CYS C 27 -1.744 -4.300 5.094 1.00 0.24 C ATOM 348 O CYS C 27 -0.859 -5.108 5.382 1.00 0.30 O ATOM 349 CB CYS C 27 -1.827 -3.571 2.690 1.00 0.29 C ATOM 350 SG CYS C 27 -3.606 -3.575 2.369 1.00 0.37 S ATOM 0 H CYS C 27 0.506 -3.050 3.440 1.00 0.29 H new ATOM 0 HA CYS C 27 -2.102 -2.304 4.393 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -1.339 -2.893 1.989 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -1.428 -4.567 2.500 1.00 0.29 H new ATOM 355 N THR C 28 -2.959 -4.338 5.628 1.00 0.25 N ATOM 356 CA THR C 28 -3.352 -5.369 6.577 1.00 0.31 C ATOM 357 C THR C 28 -3.868 -6.624 5.877 1.00 0.33 C ATOM 358 O THR C 28 -3.598 -7.740 6.313 1.00 0.44 O ATOM 359 CB THR C 28 -4.441 -4.842 7.524 1.00 0.39 C ATOM 360 OG1 THR C 28 -5.503 -4.256 6.754 1.00 0.75 O ATOM 361 CG2 THR C 28 -3.869 -3.813 8.485 1.00 0.72 C ATOM 0 H THR C 28 -3.692 -3.661 5.417 1.00 0.25 H new ATOM 0 HA THR C 28 -2.460 -5.633 7.145 1.00 0.31 H new ATOM 0 HB THR C 28 -4.830 -5.676 8.108 1.00 0.39 H new ATOM 0 HG1 THR C 28 -5.265 -3.336 6.515 1.00 0.75 H new ATOM 0 HG21 THR C 28 -4.658 -3.454 9.146 1.00 0.72 H new ATOM 0 HG22 THR C 28 -3.078 -4.270 9.080 1.00 0.72 H new ATOM 0 HG23 THR C 28 -3.460 -2.975 7.920 1.00 0.72 H new ATOM 369 N HIS C 29 -4.611 -6.439 4.792 1.00 0.31 N ATOM 370 CA HIS C 29 -5.218 -7.568 4.087 1.00 0.36 C ATOM 371 C HIS C 29 -4.301 -8.111 2.998 1.00 0.34 C ATOM 372 O HIS C 29 -4.549 -9.180 2.443 1.00 0.40 O ATOM 373 CB HIS C 29 -6.571 -7.179 3.490 1.00 0.41 C ATOM 374 CG HIS C 29 -7.690 -7.168 4.487 1.00 0.68 C ATOM 375 ND1 HIS C 29 -8.727 -8.076 4.460 1.00 0.91 N ATOM 376 CD2 HIS C 29 -7.937 -6.351 5.538 1.00 1.16 C ATOM 377 CE1 HIS C 29 -9.563 -7.817 5.450 1.00 1.23 C ATOM 378 NE2 HIS C 29 -9.105 -6.776 6.118 1.00 1.43 N ATOM 0 H HIS C 29 -4.808 -5.526 4.382 1.00 0.31 H new ATOM 0 HA HIS C 29 -5.374 -8.358 4.822 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -6.488 -6.190 3.039 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.818 -7.875 2.688 1.00 0.41 H new ATOM 0 HD2 HIS C 29 -7.328 -5.519 5.860 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -10.467 -8.364 5.674 1.00 1.23 H new ATOM 0 HE2 HIS C 29 -9.548 -6.355 6.934 1.00 1.43 H new ATOM 387 N CYS C 30 -3.253 -7.369 2.683 1.00 0.29 N ATOM 388 CA CYS C 30 -2.251 -7.840 1.740 1.00 0.33 C ATOM 389 C CYS C 30 -0.907 -7.216 2.084 1.00 0.31 C ATOM 390 O CYS C 30 -0.805 -6.444 3.034 1.00 0.31 O ATOM 391 CB CYS C 30 -2.651 -7.511 0.293 1.00 0.42 C ATOM 392 SG CYS C 30 -2.268 -5.828 -0.239 1.00 0.79 S ATOM 0 H CYS C 30 -3.073 -6.440 3.065 1.00 0.29 H new ATOM 0 HA CYS C 30 -2.176 -8.925 1.817 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -2.149 -8.211 -0.375 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -3.723 -7.677 0.181 1.00 0.42 H new ATOM 397 N ALA C 31 0.108 -7.539 1.314 1.00 0.34 N ATOM 398 CA ALA C 31 1.438 -7.012 1.546 1.00 0.37 C ATOM 399 C ALA C 31 1.742 -5.920 0.540 1.00 0.36 C ATOM 400 O ALA C 31 1.809 -6.174 -0.665 1.00 0.42 O ATOM 401 CB ALA C 31 2.477 -8.119 1.469 1.00 0.47 C ATOM 0 H ALA C 31 0.038 -8.169 0.515 1.00 0.34 H new ATOM 0 HA ALA C 31 1.477 -6.586 2.549 1.00 0.37 H new ATOM 0 HB1 ALA C 31 3.468 -7.701 1.646 1.00 0.47 H new ATOM 0 HB2 ALA C 31 2.261 -8.874 2.225 1.00 0.47 H new ATOM 0 HB3 ALA C 31 2.448 -8.577 0.480 1.00 0.47 H new ATOM 407 N ALA C 32 1.914 -4.707 1.038 1.00 0.32 N ATOM 408 CA ALA C 32 2.190 -3.561 0.193 1.00 0.35 C ATOM 409 C ALA C 32 2.816 -2.445 1.010 1.00 0.33 C ATOM 410 O ALA C 32 2.385 -2.175 2.133 1.00 0.40 O ATOM 411 CB ALA C 32 0.914 -3.071 -0.477 1.00 0.37 C ATOM 0 H ALA C 32 1.866 -4.491 2.034 1.00 0.32 H new ATOM 0 HA ALA C 32 2.892 -3.865 -0.583 1.00 0.35 H new ATOM 0 HB1 ALA C 32 1.141 -2.211 -1.107 1.00 0.37 H new ATOM 0 HB2 ALA C 32 0.495 -3.869 -1.090 1.00 0.37 H new ATOM 0 HB3 ALA C 32 0.191 -2.782 0.285 1.00 0.37 H new ATOM 417 N ALA C 33 3.847 -1.825 0.456 1.00 0.38 N ATOM 418 CA ALA C 33 4.487 -0.684 1.087 1.00 0.38 C ATOM 419 C ALA C 33 4.084 0.593 0.371 1.00 0.37 C ATOM 420 O ALA C 33 4.450 0.816 -0.784 1.00 0.42 O ATOM 421 CB ALA C 33 5.996 -0.852 1.081 1.00 0.45 C ATOM 0 H ALA C 33 4.260 -2.097 -0.436 1.00 0.38 H new ATOM 0 HA ALA C 33 4.159 -0.621 2.125 1.00 0.38 H new ATOM 0 HB1 ALA C 33 6.460 0.012 1.557 1.00 0.45 H new ATOM 0 HB2 ALA C 33 6.264 -1.756 1.628 1.00 0.45 H new ATOM 0 HB3 ALA C 33 6.349 -0.932 0.053 1.00 0.45 H new ATOM 427 N PHE C 34 3.323 1.426 1.059 1.00 0.34 N ATOM 428 CA PHE C 34 2.818 2.657 0.479 1.00 0.36 C ATOM 429 C PHE C 34 2.548 3.674 1.574 1.00 0.32 C ATOM 430 O PHE C 34 2.408 3.314 2.739 1.00 0.36 O ATOM 431 CB PHE C 34 1.530 2.375 -0.303 1.00 0.45 C ATOM 432 CG PHE C 34 0.399 1.854 0.544 1.00 0.47 C ATOM 433 CD1 PHE C 34 0.353 0.519 0.917 1.00 0.53 C ATOM 434 CD2 PHE C 34 -0.615 2.698 0.969 1.00 0.50 C ATOM 435 CE1 PHE C 34 -0.682 0.037 1.694 1.00 0.60 C ATOM 436 CE2 PHE C 34 -1.652 2.221 1.746 1.00 0.56 C ATOM 437 CZ PHE C 34 -1.690 0.893 2.106 1.00 0.61 C ATOM 0 H PHE C 34 3.040 1.270 2.026 1.00 0.34 H new ATOM 0 HA PHE C 34 3.566 3.062 -0.203 1.00 0.36 H new ATOM 0 HB2 PHE C 34 1.208 3.293 -0.796 1.00 0.45 H new ATOM 0 HB3 PHE C 34 1.745 1.650 -1.088 1.00 0.45 H new ATOM 0 HD1 PHE C 34 1.136 -0.152 0.596 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -0.594 3.741 0.689 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -0.705 -1.004 1.980 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.434 2.891 2.072 1.00 0.56 H new ATOM 0 HZ PHE C 34 -2.504 0.519 2.709 1.00 0.61 H new ATOM 447 N HIS C 35 2.503 4.942 1.209 1.00 0.32 N ATOM 448 CA HIS C 35 2.110 5.976 2.152 1.00 0.32 C ATOM 449 C HIS C 35 0.628 6.253 2.017 1.00 0.33 C ATOM 450 O HIS C 35 0.080 6.157 0.913 1.00 0.36 O ATOM 451 CB HIS C 35 2.883 7.276 1.935 1.00 0.33 C ATOM 452 CG HIS C 35 4.355 7.159 2.154 1.00 0.32 C ATOM 453 ND1 HIS C 35 5.241 7.727 1.289 1.00 0.42 N ATOM 454 CD2 HIS C 35 5.041 6.546 3.148 1.00 0.42 C ATOM 455 CE1 HIS C 35 6.444 7.455 1.751 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.378 6.737 2.886 1.00 0.42 N ATOM 0 H HIS C 35 2.731 5.280 0.274 1.00 0.32 H new ATOM 0 HA HIS C 35 2.341 5.609 3.152 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.705 7.625 0.918 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.487 8.037 2.607 1.00 0.33 H new ATOM 0 HD2 HIS C 35 4.619 6.010 3.986 1.00 0.42 H new ATOM 0 HE1 HIS C 35 7.364 7.768 1.280 1.00 0.42 H new ATOM 0 HE2 HIS C 35 7.164 6.401 3.443 1.00 0.42 H new ATOM 464 N TRP C 36 -0.010 6.592 3.122 1.00 0.33 N ATOM 465 CA TRP C 36 -1.434 6.875 3.125 1.00 0.34 C ATOM 466 C TRP C 36 -1.756 7.991 2.134 1.00 0.28 C ATOM 467 O TRP C 36 -2.568 7.807 1.231 1.00 0.37 O ATOM 468 CB TRP C 36 -1.887 7.265 4.535 1.00 0.47 C ATOM 469 CG TRP C 36 -3.371 7.397 4.679 1.00 0.47 C ATOM 470 CD1 TRP C 36 -4.069 8.524 5.004 1.00 0.50 C ATOM 471 CD2 TRP C 36 -4.345 6.362 4.498 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.413 8.250 5.049 1.00 0.54 N ATOM 473 CE2 TRP C 36 -5.607 6.929 4.738 1.00 0.54 C ATOM 474 CE3 TRP C 36 -4.268 5.009 4.161 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -6.785 6.191 4.647 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -5.436 4.277 4.072 1.00 0.66 C ATOM 477 CH2 TRP C 36 -6.679 4.869 4.314 1.00 0.68 C ATOM 0 H TRP C 36 0.438 6.678 4.034 1.00 0.33 H new ATOM 0 HA TRP C 36 -1.972 5.978 2.819 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -1.528 6.517 5.242 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.419 8.211 4.808 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -3.628 9.491 5.198 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -6.148 8.920 5.277 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -3.312 4.543 3.973 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -7.747 6.646 4.833 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -5.388 3.230 3.811 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -7.574 4.270 4.236 1.00 0.68 H new ATOM 488 N ARG C 37 -1.061 9.116 2.274 1.00 0.35 N ATOM 489 CA ARG C 37 -1.326 10.304 1.460 1.00 0.44 C ATOM 490 C ARG C 37 -1.053 10.065 -0.022 1.00 0.41 C ATOM 491 O ARG C 37 -1.764 10.583 -0.880 1.00 0.51 O ATOM 492 CB ARG C 37 -0.479 11.479 1.938 1.00 0.61 C ATOM 493 CG ARG C 37 -0.779 11.919 3.356 1.00 0.70 C ATOM 494 CD ARG C 37 0.001 13.171 3.707 1.00 1.05 C ATOM 495 NE ARG C 37 -0.343 14.288 2.830 1.00 1.72 N ATOM 496 CZ ARG C 37 0.426 15.357 2.645 1.00 2.32 C ATOM 497 NH1 ARG C 37 1.611 15.445 3.243 1.00 2.37 N ATOM 498 NH2 ARG C 37 0.016 16.328 1.841 1.00 3.33 N ATOM 0 H ARG C 37 -0.304 9.233 2.948 1.00 0.35 H new ATOM 0 HA ARG C 37 -2.385 10.533 1.578 1.00 0.44 H new ATOM 0 HB2 ARG C 37 0.574 11.206 1.868 1.00 0.61 H new ATOM 0 HB3 ARG C 37 -0.635 12.323 1.266 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -1.847 12.108 3.465 1.00 0.70 H new ATOM 0 HG3 ARG C 37 -0.524 11.119 4.051 1.00 0.70 H new ATOM 0 HD2 ARG C 37 -0.200 13.446 4.742 1.00 1.05 H new ATOM 0 HD3 ARG C 37 1.069 12.967 3.633 1.00 1.05 H new ATOM 0 HE ARG C 37 -1.230 14.245 2.328 1.00 1.72 H new ATOM 0 HH11 ARG C 37 1.935 14.690 3.848 1.00 2.37 H new ATOM 0 HH12 ARG C 37 2.196 16.268 3.097 1.00 2.37 H new ATOM 0 HH21 ARG C 37 -0.885 16.253 1.368 1.00 3.33 H new ATOM 0 HH22 ARG C 37 0.601 17.151 1.695 1.00 3.33 H new ATOM 512 N CYS C 38 -0.015 9.293 -0.320 1.00 0.37 N ATOM 513 CA CYS C 38 0.365 9.032 -1.704 1.00 0.36 C ATOM 514 C CYS C 38 -0.715 8.235 -2.431 1.00 0.36 C ATOM 515 O CYS C 38 -0.827 8.291 -3.656 1.00 0.42 O ATOM 516 CB CYS C 38 1.700 8.291 -1.754 1.00 0.34 C ATOM 517 SG CYS C 38 3.082 9.228 -1.062 1.00 0.54 S ATOM 0 H CYS C 38 0.577 8.838 0.375 1.00 0.37 H new ATOM 0 HA CYS C 38 0.474 9.990 -2.213 1.00 0.36 H new ATOM 0 HB2 CYS C 38 1.603 7.351 -1.212 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.927 8.039 -2.790 1.00 0.34 H new ATOM 522 N HIS C 39 -1.513 7.501 -1.671 1.00 0.35 N ATOM 523 CA HIS C 39 -2.604 6.723 -2.239 1.00 0.39 C ATOM 524 C HIS C 39 -3.930 7.440 -2.050 1.00 0.46 C ATOM 525 O HIS C 39 -4.662 7.692 -3.010 1.00 0.61 O ATOM 526 CB HIS C 39 -2.667 5.333 -1.598 1.00 0.43 C ATOM 527 CG HIS C 39 -1.730 4.341 -2.207 1.00 0.44 C ATOM 528 ND1 HIS C 39 -2.126 3.080 -2.595 1.00 0.55 N ATOM 529 CD2 HIS C 39 -0.407 4.419 -2.485 1.00 0.53 C ATOM 530 CE1 HIS C 39 -1.090 2.428 -3.083 1.00 0.59 C ATOM 531 NE2 HIS C 39 -0.034 3.218 -3.031 1.00 0.56 N ATOM 0 H HIS C 39 -1.426 7.427 -0.657 1.00 0.35 H new ATOM 0 HA HIS C 39 -2.416 6.610 -3.307 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -2.444 5.424 -0.535 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -3.685 4.953 -1.678 1.00 0.43 H new ATOM 0 HD2 HIS C 39 0.235 5.269 -2.309 1.00 0.53 H new ATOM 0 HE1 HIS C 39 -1.103 1.417 -3.462 1.00 0.59 H new ATOM 0 HE2 HIS C 39 0.905 2.975 -3.345 1.00 0.56 H new ATOM 540 N PHE C 40 -4.229 7.772 -0.811 1.00 0.41 N ATOM 541 CA PHE C 40 -5.487 8.400 -0.458 1.00 0.49 C ATOM 542 C PHE C 40 -5.251 9.867 -0.122 1.00 0.54 C ATOM 543 O PHE C 40 -4.364 10.189 0.667 1.00 0.72 O ATOM 544 CB PHE C 40 -6.111 7.681 0.741 1.00 0.51 C ATOM 545 CG PHE C 40 -6.336 6.210 0.517 1.00 0.56 C ATOM 546 CD1 PHE C 40 -5.329 5.294 0.769 1.00 0.55 C ATOM 547 CD2 PHE C 40 -7.556 5.744 0.052 1.00 0.71 C ATOM 548 CE1 PHE C 40 -5.532 3.944 0.564 1.00 0.66 C ATOM 549 CE2 PHE C 40 -7.766 4.395 -0.154 1.00 0.80 C ATOM 550 CZ PHE C 40 -6.747 3.493 0.103 1.00 0.77 C ATOM 0 H PHE C 40 -3.606 7.614 -0.019 1.00 0.41 H new ATOM 0 HA PHE C 40 -6.171 8.333 -1.304 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.464 7.812 1.608 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.064 8.153 0.980 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -4.372 5.640 1.131 1.00 0.55 H new ATOM 0 HD2 PHE C 40 -8.352 6.445 -0.152 1.00 0.71 H new ATOM 0 HE1 PHE C 40 -4.737 3.242 0.766 1.00 0.66 H new ATOM 0 HE2 PHE C 40 -8.722 4.044 -0.514 1.00 0.80 H new ATOM 0 HZ PHE C 40 -6.906 2.437 -0.058 1.00 0.77 H new ATOM 560 N PRO C 41 -6.028 10.771 -0.735 1.00 0.89 N ATOM 561 CA PRO C 41 -5.924 12.211 -0.481 1.00 1.04 C ATOM 562 C PRO C 41 -6.111 12.551 0.991 1.00 1.30 C ATOM 563 O PRO C 41 -6.664 11.768 1.764 1.00 1.93 O ATOM 564 CB PRO C 41 -7.068 12.803 -1.305 1.00 1.81 C ATOM 565 CG PRO C 41 -7.336 11.796 -2.364 1.00 2.12 C ATOM 566 CD PRO C 41 -7.068 10.465 -1.730 1.00 1.43 C ATOM 0 HA PRO C 41 -4.941 12.599 -0.747 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -7.951 12.974 -0.689 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -6.789 13.765 -1.736 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -8.365 11.862 -2.717 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -6.692 11.955 -3.229 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -7.963 10.053 -1.264 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -6.724 9.733 -2.460 1.00 1.43 H new ATOM 574 N ALA C 42 -5.672 13.748 1.357 1.00 1.64 N ATOM 575 CA ALA C 42 -5.650 14.185 2.749 1.00 2.34 C ATOM 576 C ALA C 42 -7.056 14.309 3.329 1.00 1.92 C ATOM 577 O ALA C 42 -7.220 14.476 4.539 1.00 2.41 O ATOM 578 CB ALA C 42 -4.911 15.506 2.870 1.00 3.30 C ATOM 0 H ALA C 42 -5.321 14.444 0.699 1.00 1.64 H new ATOM 0 HA ALA C 42 -5.125 13.424 3.326 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -4.901 15.823 3.913 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -3.887 15.384 2.518 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -5.414 16.261 2.266 1.00 3.30 H new ATOM 584 N GLY C 43 -8.062 14.239 2.466 1.00 1.37 N ATOM 585 CA GLY C 43 -9.434 14.238 2.926 1.00 1.46 C ATOM 586 C GLY C 43 -9.841 12.884 3.476 1.00 1.21 C ATOM 587 O GLY C 43 -10.852 12.758 4.164 1.00 1.41 O ATOM 0 H GLY C 43 -7.950 14.183 1.454 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -9.559 14.997 3.698 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -10.094 14.509 2.102 1.00 1.46 H new ATOM 591 N THR C 44 -9.043 11.869 3.176 1.00 0.90 N ATOM 592 CA THR C 44 -9.302 10.521 3.645 1.00 0.76 C ATOM 593 C THR C 44 -8.610 10.291 4.989 1.00 0.65 C ATOM 594 O THR C 44 -7.404 10.509 5.122 1.00 0.73 O ATOM 595 CB THR C 44 -8.805 9.484 2.619 1.00 0.83 C ATOM 596 OG1 THR C 44 -9.251 9.852 1.306 1.00 1.03 O ATOM 597 CG2 THR C 44 -9.318 8.094 2.952 1.00 0.99 C ATOM 0 H THR C 44 -8.203 11.959 2.604 1.00 0.90 H new ATOM 0 HA THR C 44 -10.378 10.401 3.769 1.00 0.76 H new ATOM 0 HB THR C 44 -7.716 9.468 2.653 1.00 0.83 H new ATOM 0 HG1 THR C 44 -8.932 9.192 0.655 1.00 1.03 H new ATOM 0 HG21 THR C 44 -8.951 7.384 2.211 1.00 0.99 H new ATOM 0 HG22 THR C 44 -8.964 7.803 3.941 1.00 0.99 H new ATOM 0 HG23 THR C 44 -10.408 8.097 2.944 1.00 0.99 H new ATOM 605 N SER C 45 -9.371 9.867 5.985 1.00 0.67 N ATOM 606 CA SER C 45 -8.829 9.658 7.319 1.00 0.69 C ATOM 607 C SER C 45 -8.300 8.235 7.473 1.00 0.61 C ATOM 608 O SER C 45 -8.948 7.272 7.057 1.00 0.66 O ATOM 609 CB SER C 45 -9.901 9.951 8.369 1.00 0.91 C ATOM 610 OG SER C 45 -10.354 11.293 8.263 1.00 1.60 O ATOM 0 H SER C 45 -10.366 9.661 5.896 1.00 0.67 H new ATOM 0 HA SER C 45 -7.995 10.343 7.467 1.00 0.69 H new ATOM 0 HB2 SER C 45 -10.740 9.267 8.240 1.00 0.91 H new ATOM 0 HB3 SER C 45 -9.498 9.776 9.366 1.00 0.91 H new ATOM 0 HG SER C 45 -11.041 11.461 8.942 1.00 1.60 H new ATOM 616 N ARG C 46 -7.110 8.118 8.051 1.00 0.66 N ATOM 617 CA ARG C 46 -6.457 6.827 8.219 1.00 0.70 C ATOM 618 C ARG C 46 -7.162 5.988 9.287 1.00 0.82 C ATOM 619 O ARG C 46 -7.348 6.430 10.420 1.00 0.97 O ATOM 620 CB ARG C 46 -4.977 7.023 8.573 1.00 0.86 C ATOM 621 CG ARG C 46 -4.741 7.808 9.857 1.00 1.10 C ATOM 622 CD ARG C 46 -3.263 7.898 10.195 1.00 1.09 C ATOM 623 NE ARG C 46 -2.695 6.593 10.529 1.00 1.43 N ATOM 624 CZ ARG C 46 -1.389 6.332 10.563 1.00 1.76 C ATOM 625 NH1 ARG C 46 -0.511 7.279 10.259 1.00 1.65 N ATOM 626 NH2 ARG C 46 -0.963 5.121 10.901 1.00 2.68 N ATOM 0 H ARG C 46 -6.576 8.908 8.413 1.00 0.66 H new ATOM 0 HA ARG C 46 -6.521 6.286 7.275 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -4.505 6.045 8.666 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -4.483 7.538 7.749 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -5.152 8.812 9.751 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -5.274 7.330 10.679 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -2.723 8.322 9.348 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -3.124 8.579 11.035 1.00 1.09 H new ATOM 0 HE ARG C 46 -3.340 5.834 10.750 1.00 1.43 H new ATOM 0 HH11 ARG C 46 -0.835 8.210 9.998 1.00 1.65 H new ATOM 0 HH12 ARG C 46 0.488 7.076 10.286 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -1.636 4.391 11.135 1.00 2.68 H new ATOM 0 HH22 ARG C 46 0.037 4.921 10.927 1.00 2.68 H new ATOM 640 N PRO C 47 -7.586 4.769 8.922 1.00 0.82 N ATOM 641 CA PRO C 47 -8.302 3.872 9.831 1.00 1.01 C ATOM 642 C PRO C 47 -7.395 3.263 10.898 1.00 1.13 C ATOM 643 O PRO C 47 -6.238 2.932 10.630 1.00 1.14 O ATOM 644 CB PRO C 47 -8.840 2.788 8.901 1.00 1.02 C ATOM 645 CG PRO C 47 -7.883 2.755 7.762 1.00 0.83 C ATOM 646 CD PRO C 47 -7.383 4.163 7.591 1.00 0.70 C ATOM 0 HA PRO C 47 -9.074 4.397 10.393 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -8.888 1.823 9.405 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -9.849 3.022 8.563 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -7.059 2.072 7.966 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -8.372 2.403 6.854 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -6.333 4.183 7.298 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -7.940 4.695 6.819 1.00 0.70 H new ATOM 654 N GLY C 48 -7.929 3.101 12.099 1.00 1.31 N ATOM 655 CA GLY C 48 -7.167 2.509 13.178 1.00 1.49 C ATOM 656 C GLY C 48 -7.493 1.043 13.376 1.00 1.61 C ATOM 657 O GLY C 48 -6.801 0.337 14.108 1.00 1.90 O ATOM 0 H GLY C 48 -8.881 3.370 12.346 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -6.103 2.617 12.970 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -7.368 3.051 14.102 1.00 1.49 H new ATOM 661 N THR C 49 -8.543 0.578 12.710 1.00 1.53 N ATOM 662 CA THR C 49 -8.958 -0.814 12.820 1.00 1.70 C ATOM 663 C THR C 49 -8.247 -1.673 11.774 1.00 1.25 C ATOM 664 O THR C 49 -8.441 -2.891 11.703 1.00 1.89 O ATOM 665 CB THR C 49 -10.489 -0.957 12.667 1.00 2.25 C ATOM 666 OG1 THR C 49 -10.916 -2.252 13.114 1.00 2.72 O ATOM 667 CG2 THR C 49 -10.913 -0.759 11.220 1.00 2.75 C ATOM 0 H THR C 49 -9.122 1.144 12.089 1.00 1.53 H new ATOM 0 HA THR C 49 -8.679 -1.163 13.814 1.00 1.70 H new ATOM 0 HB THR C 49 -10.958 -0.187 13.280 1.00 2.25 H new ATOM 0 HG1 THR C 49 -10.200 -2.903 12.961 1.00 2.72 H new ATOM 0 HG21 THR C 49 -11.995 -0.865 11.140 1.00 2.75 H new ATOM 0 HG22 THR C 49 -10.620 0.237 10.888 1.00 2.75 H new ATOM 0 HG23 THR C 49 -10.428 -1.507 10.593 1.00 2.75 H new ATOM 675 N GLY C 50 -7.405 -1.034 10.976 1.00 0.82 N ATOM 676 CA GLY C 50 -6.698 -1.733 9.928 1.00 0.74 C ATOM 677 C GLY C 50 -6.515 -0.874 8.699 1.00 0.57 C ATOM 678 O GLY C 50 -7.491 -0.427 8.093 1.00 0.60 O ATOM 0 H GLY C 50 -7.199 -0.037 11.038 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -5.723 -2.050 10.297 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -7.246 -2.636 9.661 1.00 0.74 H new ATOM 682 N LEU C 51 -5.266 -0.630 8.339 1.00 0.50 N ATOM 683 CA LEU C 51 -4.951 0.197 7.188 1.00 0.41 C ATOM 684 C LEU C 51 -4.895 -0.654 5.924 1.00 0.32 C ATOM 685 O LEU C 51 -4.146 -1.630 5.846 1.00 0.33 O ATOM 686 CB LEU C 51 -3.640 0.926 7.413 1.00 0.50 C ATOM 687 CG LEU C 51 -3.514 2.207 6.608 1.00 0.57 C ATOM 688 CD1 LEU C 51 -2.901 3.295 7.455 1.00 0.87 C ATOM 689 CD2 LEU C 51 -2.706 1.966 5.353 1.00 0.86 C ATOM 0 H LEU C 51 -4.450 -0.995 8.831 1.00 0.50 H new ATOM 0 HA LEU C 51 -5.737 0.941 7.059 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -3.541 1.161 8.473 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -2.815 0.262 7.156 1.00 0.50 H new ATOM 0 HG LEU C 51 -4.509 2.534 6.305 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -2.815 4.209 6.867 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -3.533 3.480 8.323 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -1.911 2.983 7.787 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -2.626 2.895 4.788 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -1.709 1.618 5.623 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -3.200 1.211 4.742 1.00 0.86 H new ATOM 701 N ARG C 52 -5.691 -0.279 4.937 1.00 0.32 N ATOM 702 CA ARG C 52 -5.832 -1.073 3.728 1.00 0.33 C ATOM 703 C ARG C 52 -5.477 -0.264 2.490 1.00 0.32 C ATOM 704 O ARG C 52 -5.763 0.929 2.410 1.00 0.42 O ATOM 705 CB ARG C 52 -7.265 -1.596 3.616 1.00 0.48 C ATOM 706 CG ARG C 52 -7.624 -2.618 4.681 1.00 0.66 C ATOM 707 CD ARG C 52 -9.076 -3.046 4.573 1.00 0.79 C ATOM 708 NE ARG C 52 -9.994 -1.960 4.901 1.00 1.33 N ATOM 709 CZ ARG C 52 -11.219 -1.840 4.394 1.00 1.77 C ATOM 710 NH1 ARG C 52 -11.669 -2.719 3.506 1.00 1.77 N ATOM 711 NH2 ARG C 52 -11.991 -0.834 4.777 1.00 2.65 N ATOM 0 H ARG C 52 -6.251 0.573 4.949 1.00 0.32 H new ATOM 0 HA ARG C 52 -5.140 -1.913 3.791 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -7.956 -0.756 3.683 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -7.403 -2.045 2.632 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -6.978 -3.490 4.582 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -7.440 -2.196 5.669 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -9.276 -3.396 3.560 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -9.256 -3.887 5.242 1.00 0.79 H new ATOM 0 HE ARG C 52 -9.677 -1.249 5.560 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -11.075 -3.493 3.208 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -12.609 -2.620 3.122 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -11.646 -0.156 5.457 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -12.931 -0.737 4.392 1.00 2.65 H new ATOM 725 N CYS C 53 -4.840 -0.927 1.533 1.00 0.33 N ATOM 726 CA CYS C 53 -4.525 -0.319 0.249 1.00 0.41 C ATOM 727 C CYS C 53 -5.801 -0.191 -0.581 1.00 0.45 C ATOM 728 O CYS C 53 -6.795 -0.834 -0.249 1.00 0.47 O ATOM 729 CB CYS C 53 -3.490 -1.165 -0.499 1.00 0.47 C ATOM 730 SG CYS C 53 -4.160 -2.685 -1.221 1.00 0.49 S ATOM 0 H CYS C 53 -4.530 -1.894 1.625 1.00 0.33 H new ATOM 0 HA CYS C 53 -4.104 0.673 0.416 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -3.049 -0.562 -1.293 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -2.685 -1.426 0.188 1.00 0.47 H new ATOM 735 N ARG C 54 -5.775 0.596 -1.659 1.00 0.58 N ATOM 736 CA ARG C 54 -6.999 0.888 -2.422 1.00 0.68 C ATOM 737 C ARG C 54 -7.720 -0.390 -2.855 1.00 0.64 C ATOM 738 O ARG C 54 -8.952 -0.435 -2.891 1.00 0.68 O ATOM 739 CB ARG C 54 -6.699 1.762 -3.649 1.00 0.87 C ATOM 740 CG ARG C 54 -5.685 1.163 -4.608 1.00 1.28 C ATOM 741 CD ARG C 54 -5.629 1.925 -5.923 1.00 1.82 C ATOM 742 NE ARG C 54 -5.330 3.343 -5.733 1.00 2.43 N ATOM 743 CZ ARG C 54 -4.906 4.155 -6.700 1.00 3.20 C ATOM 744 NH1 ARG C 54 -4.677 3.687 -7.921 1.00 3.47 N ATOM 745 NH2 ARG C 54 -4.701 5.438 -6.439 1.00 4.09 N ATOM 0 H ARG C 54 -4.932 1.040 -2.023 1.00 0.58 H new ATOM 0 HA ARG C 54 -7.659 1.440 -1.753 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -7.629 1.943 -4.188 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -6.333 2.731 -3.310 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -4.699 1.168 -4.143 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -5.941 0.121 -4.803 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -4.870 1.479 -6.566 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -6.584 1.824 -6.439 1.00 1.82 H new ATOM 0 HE ARG C 54 -5.454 3.736 -4.800 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -4.826 2.699 -8.125 1.00 3.47 H new ATOM 0 HH12 ARG C 54 -4.352 4.316 -8.656 1.00 3.47 H new ATOM 0 HH21 ARG C 54 -4.868 5.800 -5.500 1.00 4.09 H new ATOM 0 HH22 ARG C 54 -4.376 6.063 -7.177 1.00 4.09 H new ATOM 759 N SER C 55 -6.955 -1.428 -3.161 1.00 0.62 N ATOM 760 CA SER C 55 -7.525 -2.694 -3.591 1.00 0.65 C ATOM 761 C SER C 55 -8.316 -3.339 -2.451 1.00 0.60 C ATOM 762 O SER C 55 -9.474 -3.723 -2.622 1.00 0.68 O ATOM 763 CB SER C 55 -6.413 -3.627 -4.081 1.00 0.72 C ATOM 764 OG SER C 55 -6.941 -4.826 -4.622 1.00 1.54 O ATOM 0 H SER C 55 -5.936 -1.417 -3.119 1.00 0.62 H new ATOM 0 HA SER C 55 -8.213 -2.511 -4.416 1.00 0.65 H new ATOM 0 HB2 SER C 55 -5.816 -3.117 -4.837 1.00 0.72 H new ATOM 0 HB3 SER C 55 -5.744 -3.864 -3.253 1.00 0.72 H new ATOM 0 HG SER C 55 -6.206 -5.399 -4.927 1.00 1.54 H new ATOM 770 N CYS C 56 -7.696 -3.431 -1.281 1.00 0.52 N ATOM 771 CA CYS C 56 -8.334 -4.054 -0.126 1.00 0.54 C ATOM 772 C CYS C 56 -9.439 -3.173 0.468 1.00 0.61 C ATOM 773 O CYS C 56 -10.370 -3.681 1.088 1.00 0.72 O ATOM 774 CB CYS C 56 -7.293 -4.389 0.941 1.00 0.50 C ATOM 775 SG CYS C 56 -6.015 -5.547 0.391 1.00 0.65 S ATOM 0 H CYS C 56 -6.753 -3.083 -1.106 1.00 0.52 H new ATOM 0 HA CYS C 56 -8.802 -4.975 -0.473 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -6.815 -3.466 1.269 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -7.801 -4.810 1.809 1.00 0.50 H new ATOM 780 N SER C 57 -9.334 -1.860 0.285 1.00 0.62 N ATOM 781 CA SER C 57 -10.323 -0.935 0.831 1.00 0.74 C ATOM 782 C SER C 57 -11.462 -0.703 -0.159 1.00 0.89 C ATOM 783 O SER C 57 -12.399 0.051 0.116 1.00 1.13 O ATOM 784 CB SER C 57 -9.659 0.396 1.191 1.00 0.78 C ATOM 785 OG SER C 57 -9.021 0.972 0.063 1.00 1.25 O ATOM 0 H SER C 57 -8.578 -1.414 -0.235 1.00 0.62 H new ATOM 0 HA SER C 57 -10.742 -1.380 1.734 1.00 0.74 H new ATOM 0 HB2 SER C 57 -10.408 1.086 1.580 1.00 0.78 H new ATOM 0 HB3 SER C 57 -8.928 0.238 1.984 1.00 0.78 H new ATOM 0 HG SER C 57 -8.207 0.468 -0.145 1.00 1.25 H new ATOM 791 N GLY C 58 -11.379 -1.356 -1.308 1.00 0.86 N ATOM 792 CA GLY C 58 -12.397 -1.198 -2.325 1.00 1.06 C ATOM 793 C GLY C 58 -13.464 -2.266 -2.229 1.00 1.50 C ATOM 794 O GLY C 58 -13.835 -2.877 -3.231 1.00 2.19 O ATOM 0 H GLY C 58 -10.623 -1.994 -1.555 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -12.858 -0.215 -2.227 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -11.934 -1.236 -3.311 1.00 1.06 H new ATOM 798 N ASP C 59 -13.945 -2.502 -1.017 1.00 2.14 N ATOM 799 CA ASP C 59 -14.963 -3.517 -0.780 1.00 3.08 C ATOM 800 C ASP C 59 -16.291 -2.860 -0.414 1.00 3.78 C ATOM 801 O ASP C 59 -17.180 -3.494 0.158 1.00 4.32 O ATOM 802 CB ASP C 59 -14.519 -4.477 0.334 1.00 3.95 C ATOM 803 CG ASP C 59 -14.575 -3.855 1.718 1.00 4.66 C ATOM 804 OD1 ASP C 59 -13.866 -2.858 1.963 1.00 5.12 O ATOM 805 OD2 ASP C 59 -15.337 -4.359 2.573 1.00 5.15 O ATOM 0 H ASP C 59 -13.646 -2.003 -0.179 1.00 2.14 H new ATOM 0 HA ASP C 59 -15.097 -4.091 -1.697 1.00 3.08 H new ATOM 0 HB2 ASP C 59 -15.153 -5.363 0.315 1.00 3.95 H new ATOM 0 HB3 ASP C 59 -13.501 -4.810 0.133 1.00 3.95 H new ATOM 810 N VAL C 60 -16.432 -1.594 -0.777 1.00 4.28 N ATOM 811 CA VAL C 60 -17.631 -0.837 -0.448 1.00 5.35 C ATOM 812 C VAL C 60 -18.674 -1.014 -1.549 1.00 6.12 C ATOM 813 O VAL C 60 -18.950 -0.101 -2.329 1.00 6.50 O ATOM 814 CB VAL C 60 -17.323 0.665 -0.257 1.00 5.93 C ATOM 815 CG1 VAL C 60 -18.518 1.396 0.339 1.00 6.76 C ATOM 816 CG2 VAL C 60 -16.093 0.850 0.616 1.00 6.03 C ATOM 0 H VAL C 60 -15.731 -1.069 -1.300 1.00 4.28 H new ATOM 0 HA VAL C 60 -18.020 -1.222 0.495 1.00 5.35 H new ATOM 0 HB VAL C 60 -17.119 1.096 -1.237 1.00 5.93 H new ATOM 0 HG11 VAL C 60 -18.274 2.451 0.463 1.00 6.76 H new ATOM 0 HG12 VAL C 60 -19.374 1.297 -0.328 1.00 6.76 H new ATOM 0 HG13 VAL C 60 -18.762 0.964 1.309 1.00 6.76 H new ATOM 0 HG21 VAL C 60 -15.891 1.914 0.740 1.00 6.03 H new ATOM 0 HG22 VAL C 60 -16.268 0.398 1.592 1.00 6.03 H new ATOM 0 HG23 VAL C 60 -15.236 0.371 0.143 1.00 6.03 H new ATOM 826 N THR C 61 -19.226 -2.211 -1.619 1.00 6.63 N ATOM 827 CA THR C 61 -20.230 -2.538 -2.611 1.00 7.54 C ATOM 828 C THR C 61 -21.610 -2.629 -1.969 1.00 8.48 C ATOM 829 O THR C 61 -21.797 -3.349 -0.987 1.00 8.83 O ATOM 830 CB THR C 61 -19.888 -3.870 -3.300 1.00 7.91 C ATOM 831 OG1 THR C 61 -19.410 -4.809 -2.325 1.00 7.75 O ATOM 832 CG2 THR C 61 -18.832 -3.670 -4.376 1.00 8.22 C ATOM 0 H THR C 61 -18.991 -2.980 -0.992 1.00 6.63 H new ATOM 0 HA THR C 61 -20.242 -1.744 -3.357 1.00 7.54 H new ATOM 0 HB THR C 61 -20.792 -4.256 -3.771 1.00 7.91 H new ATOM 0 HG1 THR C 61 -19.962 -4.751 -1.517 1.00 7.75 H new ATOM 0 HG21 THR C 61 -18.608 -4.627 -4.848 1.00 8.22 H new ATOM 0 HG22 THR C 61 -19.205 -2.973 -5.127 1.00 8.22 H new ATOM 0 HG23 THR C 61 -17.925 -3.266 -3.925 1.00 8.22 H new ATOM 840 N PRO C 62 -22.587 -1.874 -2.486 1.00 9.10 N ATOM 841 CA PRO C 62 -23.952 -1.895 -1.961 1.00 10.15 C ATOM 842 C PRO C 62 -24.672 -3.191 -2.309 1.00 10.94 C ATOM 843 O PRO C 62 -24.619 -3.660 -3.449 1.00 11.04 O ATOM 844 CB PRO C 62 -24.620 -0.705 -2.649 1.00 10.68 C ATOM 845 CG PRO C 62 -23.855 -0.514 -3.912 1.00 10.16 C ATOM 846 CD PRO C 62 -22.440 -0.940 -3.617 1.00 9.07 C ATOM 0 HA PRO C 62 -23.977 -1.834 -0.873 1.00 10.15 H new ATOM 0 HB2 PRO C 62 -25.672 -0.905 -2.851 1.00 10.68 H new ATOM 0 HB3 PRO C 62 -24.579 0.187 -2.024 1.00 10.68 H new ATOM 0 HG2 PRO C 62 -24.281 -1.111 -4.719 1.00 10.16 H new ATOM 0 HG3 PRO C 62 -23.889 0.527 -4.234 1.00 10.16 H new ATOM 0 HD2 PRO C 62 -21.979 -1.423 -4.478 1.00 9.07 H new ATOM 0 HD3 PRO C 62 -21.812 -0.089 -3.355 1.00 9.07 H new ATOM 854 N ALA C 63 -25.337 -3.770 -1.319 1.00 11.65 N ATOM 855 CA ALA C 63 -26.072 -5.010 -1.508 1.00 12.54 C ATOM 856 C ALA C 63 -27.204 -4.826 -2.510 1.00 13.45 C ATOM 857 O ALA C 63 -28.016 -3.912 -2.371 1.00 13.86 O ATOM 858 CB ALA C 63 -26.624 -5.501 -0.178 1.00 13.10 C ATOM 0 H ALA C 63 -25.382 -3.397 -0.371 1.00 11.65 H new ATOM 0 HA ALA C 63 -25.384 -5.756 -1.905 1.00 12.54 H new ATOM 0 HB1 ALA C 63 -27.172 -6.430 -0.332 1.00 13.10 H new ATOM 0 HB2 ALA C 63 -25.801 -5.676 0.515 1.00 13.10 H new ATOM 0 HB3 ALA C 63 -27.294 -4.749 0.238 1.00 13.10 H new ATOM 864 N PRO C 64 -27.261 -5.679 -3.543 1.00 13.89 N ATOM 865 CA PRO C 64 -28.323 -5.628 -4.548 1.00 14.85 C ATOM 866 C PRO C 64 -29.656 -6.112 -3.982 1.00 15.87 C ATOM 867 O PRO C 64 -30.000 -7.290 -4.082 1.00 16.55 O ATOM 868 CB PRO C 64 -27.822 -6.568 -5.647 1.00 15.07 C ATOM 869 CG PRO C 64 -26.924 -7.526 -4.945 1.00 14.50 C ATOM 870 CD PRO C 64 -26.292 -6.760 -3.814 1.00 13.64 C ATOM 0 HA PRO C 64 -28.512 -4.615 -4.904 1.00 14.85 H new ATOM 0 HB2 PRO C 64 -28.649 -7.085 -6.134 1.00 15.07 H new ATOM 0 HB3 PRO C 64 -27.287 -6.020 -6.423 1.00 15.07 H new ATOM 0 HG2 PRO C 64 -27.485 -8.382 -4.569 1.00 14.50 H new ATOM 0 HG3 PRO C 64 -26.165 -7.916 -5.623 1.00 14.50 H new ATOM 0 HD2 PRO C 64 -26.140 -7.391 -2.938 1.00 13.64 H new ATOM 0 HD3 PRO C 64 -25.316 -6.363 -4.094 1.00 13.64 H new ATOM 878 N VAL C 65 -30.391 -5.201 -3.368 1.00 16.09 N ATOM 879 CA VAL C 65 -31.660 -5.534 -2.745 1.00 17.13 C ATOM 880 C VAL C 65 -32.799 -5.362 -3.737 1.00 17.88 C ATOM 881 O VAL C 65 -33.094 -4.249 -4.173 1.00 18.07 O ATOM 882 CB VAL C 65 -31.918 -4.664 -1.496 1.00 17.14 C ATOM 883 CG1 VAL C 65 -33.230 -5.044 -0.830 1.00 17.22 C ATOM 884 CG2 VAL C 65 -30.764 -4.789 -0.514 1.00 16.99 C ATOM 0 H VAL C 65 -30.128 -4.219 -3.288 1.00 16.09 H new ATOM 0 HA VAL C 65 -31.611 -6.577 -2.431 1.00 17.13 H new ATOM 0 HB VAL C 65 -31.991 -3.624 -1.815 1.00 17.14 H new ATOM 0 HG11 VAL C 65 -33.388 -4.416 0.047 1.00 17.22 H new ATOM 0 HG12 VAL C 65 -34.050 -4.898 -1.533 1.00 17.22 H new ATOM 0 HG13 VAL C 65 -33.194 -6.090 -0.526 1.00 17.22 H new ATOM 0 HG21 VAL C 65 -30.962 -4.169 0.361 1.00 16.99 H new ATOM 0 HG22 VAL C 65 -30.660 -5.829 -0.206 1.00 16.99 H new ATOM 0 HG23 VAL C 65 -29.842 -4.458 -0.992 1.00 16.99 H new ATOM 894 N GLU C 66 -33.423 -6.471 -4.102 1.00 18.42 N ATOM 895 CA GLU C 66 -34.511 -6.458 -5.065 1.00 19.24 C ATOM 896 C GLU C 66 -35.490 -7.583 -4.757 1.00 19.89 C ATOM 897 O GLU C 66 -36.558 -7.305 -4.168 1.00 20.26 O ATOM 898 CB GLU C 66 -33.961 -6.609 -6.485 1.00 19.51 C ATOM 899 CG GLU C 66 -35.012 -6.454 -7.575 1.00 19.47 C ATOM 900 CD GLU C 66 -35.637 -5.075 -7.590 1.00 19.59 C ATOM 901 OE1 GLU C 66 -34.940 -4.103 -7.949 1.00 19.53 O ATOM 902 OE2 GLU C 66 -36.831 -4.957 -7.249 1.00 19.84 O ATOM 903 OXT GLU C 66 -35.175 -8.746 -5.080 1.00 20.13 O ATOM 0 H GLU C 66 -33.192 -7.397 -3.742 1.00 18.42 H new ATOM 0 HA GLU C 66 -35.035 -5.505 -4.994 1.00 19.24 H new ATOM 0 HB2 GLU C 66 -33.178 -5.867 -6.641 1.00 19.51 H new ATOM 0 HB3 GLU C 66 -33.495 -7.590 -6.581 1.00 19.51 H new ATOM 0 HG2 GLU C 66 -34.556 -6.653 -8.545 1.00 19.47 H new ATOM 0 HG3 GLU C 66 -35.793 -7.201 -7.431 1.00 19.47 H new TER 910 GLU C 66 HETATM 911 ZN ZN C 101 4.858 7.817 -0.669 1.00 0.44 ZN HETATM 912 ZN ZN C 102 -4.012 -4.427 0.279 1.00 0.49 ZN