USER MOD reduce.3.24.130724 H: found=0, std=0, add=652, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 653 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 46 THR OG1 : rot 119:sc= 1.18 USER MOD Set 1.2: A 71 MET CE :methyl -138:sc= -0.0361 (180deg=-0.536) USER MOD Set 2.1: A 38 SER OG : rot -84:sc= -0.76 USER MOD Set 2.2: A 69 GLN : amide:sc= -0.0282 K(o=-0.79,f=-2.3) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -174:sc= 1.16 (180deg=1.07) USER MOD Single : A 26 GLN : amide:sc= -0.264 X(o=-0.26,f=-0.11) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN :FLIP amide:sc= -1.9 F(o=-5.5!,f=-1.9) USER MOD Single : A 52 MET CE :methyl -162:sc= -3.17! (180deg=-6.45!) USER MOD Single : A 53 MET CE :methyl 157:sc= -0.296 (180deg=-1.15) USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 81:sc= -0.246 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 ASN :FLIP amide:sc= -0.372 F(o=-1.7,f=-0.37) USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 74 ASN :FLIP amide:sc= -7.13! C(o=-9.8!,f=-7.1!) USER MOD Single : A 76 THR OG1 : rot 90:sc= 1.23 USER MOD Single : A 77 SER OG : rot 180:sc= 0.0147 USER MOD Single : A 84 SER OG : rot 180:sc= 0.0363 USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 86 CYS SG : rot 78:sc= -1.33 USER MOD Single : A 87 GLN :FLIP amide:sc= -0.233 F(o=-1.1,f=-0.23) USER MOD Single : A 88 SER OG : rot 79:sc= 0.446 USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 ASN : amide:sc= -0.886 K(o=-0.89,f=-2) USER MOD Single : A 96 GLN : amide:sc= -1.85 K(o=-1.8,f=-2.8!) USER MOD Single : A 97 SER OG : rot -39:sc= 1.14 USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 102 ASN : amide:sc= 0.502 X(o=0.5,f=0.0083) USER MOD ----------------------------------------------------------------- ATOM 16 N PHE A 18 -0.949 -5.005 -10.712 1.00 0.00 N ATOM 17 CA PHE A 18 0.075 -4.123 -10.168 1.00 0.00 C ATOM 18 C PHE A 18 -0.317 -2.665 -10.379 1.00 0.00 C ATOM 19 O PHE A 18 -0.996 -2.333 -11.349 1.00 0.00 O ATOM 20 CB PHE A 18 1.424 -4.411 -10.824 1.00 0.00 C ATOM 21 CG PHE A 18 2.275 -5.370 -10.044 1.00 0.00 C ATOM 22 CD1 PHE A 18 1.849 -6.667 -9.807 1.00 0.00 C ATOM 23 CD2 PHE A 18 3.506 -4.971 -9.546 1.00 0.00 C ATOM 24 CE1 PHE A 18 2.635 -7.549 -9.087 1.00 0.00 C ATOM 25 CE2 PHE A 18 4.294 -5.848 -8.826 1.00 0.00 C ATOM 26 CZ PHE A 18 3.860 -7.136 -8.597 1.00 0.00 C ATOM 0 HA PHE A 18 0.162 -4.308 -9.097 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.255 -4.816 -11.822 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.967 -3.474 -10.948 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.893 -6.993 -10.189 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.853 -3.964 -9.723 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.292 -8.558 -8.908 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.250 -5.524 -8.442 1.00 0.00 H new ATOM 0 HZ PHE A 18 4.476 -7.822 -8.035 1.00 0.00 H new ATOM 36 N LYS A 19 0.093 -1.798 -9.458 1.00 0.00 N ATOM 37 CA LYS A 19 -0.248 -0.384 -9.552 1.00 0.00 C ATOM 38 C LYS A 19 0.954 0.520 -9.283 1.00 0.00 C ATOM 39 O LYS A 19 1.497 0.536 -8.180 1.00 0.00 O ATOM 40 CB LYS A 19 -1.365 -0.059 -8.559 1.00 0.00 C ATOM 41 CG LYS A 19 -2.468 0.801 -9.146 1.00 0.00 C ATOM 42 CD LYS A 19 -3.640 0.933 -8.188 1.00 0.00 C ATOM 43 CE LYS A 19 -4.675 1.918 -8.707 1.00 0.00 C ATOM 44 NZ LYS A 19 -6.029 1.652 -8.145 1.00 0.00 N ATOM 0 H LYS A 19 0.657 -2.047 -8.645 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.581 -0.194 -10.572 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.797 -0.991 -8.194 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.936 0.453 -7.697 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.074 1.790 -9.380 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.811 0.365 -10.084 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.105 -0.042 -8.043 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.279 1.262 -7.213 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.370 2.933 -8.452 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.716 1.861 -9.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.705 2.346 -8.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.332 0.693 -8.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.996 1.731 -7.109 1.00 0.00 H new ATOM 58 N ASP A 20 1.338 1.302 -10.292 1.00 0.00 N ATOM 59 CA ASP A 20 2.444 2.245 -10.154 1.00 0.00 C ATOM 60 C ASP A 20 1.972 3.435 -9.336 1.00 0.00 C ATOM 61 O ASP A 20 1.731 4.518 -9.867 1.00 0.00 O ATOM 62 CB ASP A 20 2.930 2.709 -11.529 1.00 0.00 C ATOM 63 CG ASP A 20 3.263 1.549 -12.448 1.00 0.00 C ATOM 64 OD1 ASP A 20 4.369 0.985 -12.313 1.00 0.00 O ATOM 65 OD2 ASP A 20 2.418 1.203 -13.300 1.00 0.00 O ATOM 0 H ASP A 20 0.899 1.300 -11.213 1.00 0.00 H new ATOM 0 HA ASP A 20 3.277 1.756 -9.649 1.00 0.00 H new ATOM 0 HB2 ASP A 20 2.162 3.327 -11.993 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.813 3.336 -11.406 1.00 0.00 H new ATOM 70 N VAL A 21 1.821 3.212 -8.036 1.00 0.00 N ATOM 71 CA VAL A 21 1.351 4.248 -7.135 1.00 0.00 C ATOM 72 C VAL A 21 2.327 5.403 -7.058 1.00 0.00 C ATOM 73 O VAL A 21 3.479 5.235 -6.660 1.00 0.00 O ATOM 74 CB VAL A 21 1.111 3.700 -5.716 1.00 0.00 C ATOM 75 CG1 VAL A 21 0.528 4.779 -4.815 1.00 0.00 C ATOM 76 CG2 VAL A 21 0.199 2.487 -5.763 1.00 0.00 C ATOM 0 H VAL A 21 2.019 2.319 -7.585 1.00 0.00 H new ATOM 0 HA VAL A 21 0.406 4.605 -7.544 1.00 0.00 H new ATOM 0 HB VAL A 21 2.070 3.392 -5.299 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.366 4.371 -3.817 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.222 5.618 -4.756 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.422 5.122 -5.226 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.040 2.112 -4.752 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.759 2.769 -6.201 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.660 1.708 -6.370 1.00 0.00 H new ATOM 86 N PHE A 22 1.849 6.582 -7.420 1.00 0.00 N ATOM 87 CA PHE A 22 2.668 7.775 -7.368 1.00 0.00 C ATOM 88 C PHE A 22 2.102 8.732 -6.334 1.00 0.00 C ATOM 89 O PHE A 22 1.105 9.410 -6.581 1.00 0.00 O ATOM 90 CB PHE A 22 2.714 8.452 -8.741 1.00 0.00 C ATOM 91 CG PHE A 22 4.024 9.122 -9.065 1.00 0.00 C ATOM 92 CD1 PHE A 22 5.100 9.073 -8.187 1.00 0.00 C ATOM 93 CD2 PHE A 22 4.178 9.801 -10.263 1.00 0.00 C ATOM 94 CE1 PHE A 22 6.294 9.685 -8.500 1.00 0.00 C ATOM 95 CE2 PHE A 22 5.374 10.415 -10.579 1.00 0.00 C ATOM 96 CZ PHE A 22 6.431 10.355 -9.694 1.00 0.00 C ATOM 0 H PHE A 22 0.897 6.736 -7.753 1.00 0.00 H new ATOM 0 HA PHE A 22 3.684 7.497 -7.087 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.503 7.706 -9.507 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.918 9.195 -8.792 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.999 8.549 -7.248 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.353 9.851 -10.958 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.122 9.639 -7.808 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.482 10.941 -11.516 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.367 10.835 -9.939 1.00 0.00 H new ATOM 106 N ILE A 23 2.737 8.785 -5.173 1.00 0.00 N ATOM 107 CA ILE A 23 2.279 9.659 -4.106 1.00 0.00 C ATOM 108 C ILE A 23 3.094 10.939 -4.078 1.00 0.00 C ATOM 109 O ILE A 23 4.229 10.959 -3.609 1.00 0.00 O ATOM 110 CB ILE A 23 2.369 8.966 -2.733 1.00 0.00 C ATOM 111 CG1 ILE A 23 1.829 7.536 -2.827 1.00 0.00 C ATOM 112 CG2 ILE A 23 1.614 9.765 -1.682 1.00 0.00 C ATOM 113 CD1 ILE A 23 0.323 7.450 -2.981 1.00 0.00 C ATOM 0 H ILE A 23 3.566 8.236 -4.947 1.00 0.00 H new ATOM 0 HA ILE A 23 1.235 9.897 -4.307 1.00 0.00 H new ATOM 0 HB ILE A 23 3.415 8.918 -2.431 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.299 7.037 -3.675 1.00 0.00 H new ATOM 0 HG13 ILE A 23 2.123 6.989 -1.932 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.688 9.261 -0.719 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.046 10.763 -1.604 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.566 9.845 -1.970 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.022 6.404 -3.040 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.158 7.918 -2.122 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.020 7.967 -3.892 1.00 0.00 H new ATOM 125 N GLU A 24 2.495 12.008 -4.584 1.00 0.00 N ATOM 126 CA GLU A 24 3.148 13.310 -4.626 1.00 0.00 C ATOM 127 C GLU A 24 2.692 14.169 -3.452 1.00 0.00 C ATOM 128 O GLU A 24 1.545 14.608 -3.403 1.00 0.00 O ATOM 129 CB GLU A 24 2.828 14.016 -5.946 1.00 0.00 C ATOM 130 CG GLU A 24 3.887 15.017 -6.379 1.00 0.00 C ATOM 131 CD GLU A 24 3.478 16.451 -6.108 1.00 0.00 C ATOM 132 OE1 GLU A 24 2.742 17.026 -6.939 1.00 0.00 O ATOM 133 OE2 GLU A 24 3.895 17.002 -5.068 1.00 0.00 O ATOM 0 H GLU A 24 1.552 11.999 -4.973 1.00 0.00 H new ATOM 0 HA GLU A 24 4.226 13.162 -4.555 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.708 13.267 -6.728 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.872 14.531 -5.849 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.819 14.804 -5.856 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.084 14.894 -7.444 1.00 0.00 H new ATOM 140 N LYS A 25 3.595 14.401 -2.507 1.00 0.00 N ATOM 141 CA LYS A 25 3.273 15.204 -1.333 1.00 0.00 C ATOM 142 C LYS A 25 4.284 16.330 -1.148 1.00 0.00 C ATOM 143 O LYS A 25 5.158 16.536 -1.989 1.00 0.00 O ATOM 144 CB LYS A 25 3.230 14.321 -0.081 1.00 0.00 C ATOM 145 CG LYS A 25 4.512 13.540 0.166 1.00 0.00 C ATOM 146 CD LYS A 25 4.222 12.143 0.689 1.00 0.00 C ATOM 147 CE LYS A 25 5.109 11.103 0.022 1.00 0.00 C ATOM 148 NZ LYS A 25 6.545 11.295 0.366 1.00 0.00 N ATOM 0 H LYS A 25 4.551 14.047 -2.530 1.00 0.00 H new ATOM 0 HA LYS A 25 2.290 15.650 -1.486 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.025 14.948 0.787 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.400 13.620 -0.171 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.082 13.472 -0.761 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.133 14.076 0.883 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.378 12.118 1.768 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.175 11.897 0.512 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.793 10.106 0.328 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.984 11.159 -1.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.126 10.632 -0.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.828 12.271 0.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.686 11.116 1.381 1.00 0.00 H new ATOM 162 N GLN A 26 4.158 17.053 -0.042 1.00 0.00 N ATOM 163 CA GLN A 26 5.064 18.154 0.252 1.00 0.00 C ATOM 164 C GLN A 26 6.173 17.696 1.191 1.00 0.00 C ATOM 165 O GLN A 26 5.916 17.011 2.180 1.00 0.00 O ATOM 166 CB GLN A 26 4.300 19.322 0.879 1.00 0.00 C ATOM 167 CG GLN A 26 3.772 20.319 -0.139 1.00 0.00 C ATOM 168 CD GLN A 26 2.889 19.671 -1.186 1.00 0.00 C ATOM 169 OE1 GLN A 26 3.096 19.850 -2.387 1.00 0.00 O ATOM 170 NE2 GLN A 26 1.894 18.914 -0.736 1.00 0.00 N ATOM 0 H GLN A 26 3.439 16.897 0.664 1.00 0.00 H new ATOM 0 HA GLN A 26 5.511 18.487 -0.684 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.464 18.930 1.458 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.956 19.841 1.578 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.207 21.095 0.377 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.612 20.810 -0.631 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.759 18.793 0.268 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.265 18.454 -1.394 1.00 0.00 H new ATOM 179 N LYS A 27 7.407 18.076 0.874 1.00 0.00 N ATOM 180 CA LYS A 27 8.558 17.702 1.689 1.00 0.00 C ATOM 181 C LYS A 27 8.277 17.939 3.166 1.00 0.00 C ATOM 182 O LYS A 27 7.990 19.058 3.588 1.00 0.00 O ATOM 183 CB LYS A 27 9.797 18.479 1.254 1.00 0.00 C ATOM 184 CG LYS A 27 10.606 17.771 0.180 1.00 0.00 C ATOM 185 CD LYS A 27 12.050 17.570 0.606 1.00 0.00 C ATOM 186 CE LYS A 27 12.873 16.925 -0.496 1.00 0.00 C ATOM 187 NZ LYS A 27 13.691 17.923 -1.238 1.00 0.00 N ATOM 0 H LYS A 27 7.636 18.643 0.058 1.00 0.00 H new ATOM 0 HA LYS A 27 8.744 16.638 1.543 1.00 0.00 H new ATOM 0 HB2 LYS A 27 9.492 19.457 0.883 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.432 18.652 2.123 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.153 16.804 -0.039 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.576 18.353 -0.741 1.00 0.00 H new ATOM 0 HD2 LYS A 27 12.488 18.532 0.873 1.00 0.00 H new ATOM 0 HD3 LYS A 27 12.083 16.946 1.499 1.00 0.00 H new ATOM 0 HE2 LYS A 27 13.528 16.169 -0.064 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.209 16.412 -1.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 14.237 17.441 -1.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 13.065 18.631 -1.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 14.343 18.395 -0.580 1.00 0.00 H new ATOM 201 N GLY A 28 8.333 16.863 3.935 1.00 0.00 N ATOM 202 CA GLY A 28 8.057 16.942 5.352 1.00 0.00 C ATOM 203 C GLY A 28 6.754 16.251 5.700 1.00 0.00 C ATOM 204 O GLY A 28 6.231 16.410 6.803 1.00 0.00 O ATOM 0 H GLY A 28 8.567 15.929 3.598 1.00 0.00 H new ATOM 0 HA2 GLY A 28 8.874 16.484 5.910 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.009 17.987 5.657 1.00 0.00 H new ATOM 208 N GLU A 29 6.224 15.482 4.745 1.00 0.00 N ATOM 209 CA GLU A 29 4.968 14.768 4.952 1.00 0.00 C ATOM 210 C GLU A 29 5.094 13.295 4.566 1.00 0.00 C ATOM 211 O GLU A 29 5.565 12.968 3.477 1.00 0.00 O ATOM 212 CB GLU A 29 3.847 15.420 4.139 1.00 0.00 C ATOM 213 CG GLU A 29 3.789 16.933 4.282 1.00 0.00 C ATOM 214 CD GLU A 29 2.734 17.385 5.273 1.00 0.00 C ATOM 215 OE1 GLU A 29 2.527 16.680 6.284 1.00 0.00 O ATOM 216 OE2 GLU A 29 2.114 18.444 5.040 1.00 0.00 O ATOM 0 H GLU A 29 6.645 15.340 3.827 1.00 0.00 H new ATOM 0 HA GLU A 29 4.726 14.824 6.013 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.979 15.168 3.087 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.892 14.998 4.450 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.764 17.302 4.601 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.583 17.379 3.309 1.00 0.00 H new ATOM 223 N ILE A 30 4.662 12.411 5.464 1.00 0.00 N ATOM 224 CA ILE A 30 4.720 10.980 5.217 1.00 0.00 C ATOM 225 C ILE A 30 3.556 10.525 4.342 1.00 0.00 C ATOM 226 O ILE A 30 2.498 11.154 4.325 1.00 0.00 O ATOM 227 CB ILE A 30 4.708 10.184 6.535 1.00 0.00 C ATOM 228 CG1 ILE A 30 3.367 10.351 7.245 1.00 0.00 C ATOM 229 CG2 ILE A 30 5.851 10.624 7.438 1.00 0.00 C ATOM 230 CD1 ILE A 30 2.706 9.036 7.613 1.00 0.00 C ATOM 0 H ILE A 30 4.268 12.666 6.370 1.00 0.00 H new ATOM 0 HA ILE A 30 5.656 10.784 4.694 1.00 0.00 H new ATOM 0 HB ILE A 30 4.846 9.128 6.301 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.516 10.939 8.151 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.694 10.919 6.603 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.825 10.050 8.364 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.801 10.453 6.932 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.747 11.685 7.666 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.758 9.233 8.114 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.525 8.454 6.709 1.00 0.00 H new ATOM 0 HD13 ILE A 30 3.359 8.475 8.281 1.00 0.00 H new ATOM 242 N LEU A 31 3.757 9.426 3.623 1.00 0.00 N ATOM 243 CA LEU A 31 2.724 8.879 2.748 1.00 0.00 C ATOM 244 C LEU A 31 1.390 8.761 3.481 1.00 0.00 C ATOM 245 O LEU A 31 0.357 9.214 2.988 1.00 0.00 O ATOM 246 CB LEU A 31 3.156 7.507 2.227 1.00 0.00 C ATOM 247 CG LEU A 31 2.945 7.284 0.727 1.00 0.00 C ATOM 248 CD1 LEU A 31 4.184 6.667 0.100 1.00 0.00 C ATOM 249 CD2 LEU A 31 1.726 6.405 0.485 1.00 0.00 C ATOM 0 H LEU A 31 4.628 8.895 3.628 1.00 0.00 H new ATOM 0 HA LEU A 31 2.592 9.561 1.908 1.00 0.00 H new ATOM 0 HB2 LEU A 31 4.213 7.366 2.454 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.608 6.739 2.773 1.00 0.00 H new ATOM 0 HG LEU A 31 2.769 8.251 0.256 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.015 6.516 -0.966 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.034 7.334 0.242 1.00 0.00 H new ATOM 0 HD13 LEU A 31 4.392 5.708 0.574 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.591 6.257 -0.586 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.872 5.439 0.969 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.841 6.888 0.899 1.00 0.00 H new ATOM 261 N GLY A 32 1.424 8.151 4.660 1.00 0.00 N ATOM 262 CA GLY A 32 0.214 7.986 5.444 1.00 0.00 C ATOM 263 C GLY A 32 -0.338 6.573 5.388 1.00 0.00 C ATOM 264 O GLY A 32 -1.433 6.312 5.883 1.00 0.00 O ATOM 0 H GLY A 32 2.267 7.768 5.087 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.421 8.249 6.481 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.544 8.681 5.084 1.00 0.00 H new ATOM 268 N VAL A 33 0.418 5.657 4.787 1.00 0.00 N ATOM 269 CA VAL A 33 -0.016 4.269 4.678 1.00 0.00 C ATOM 270 C VAL A 33 0.649 3.394 5.732 1.00 0.00 C ATOM 271 O VAL A 33 1.874 3.375 5.854 1.00 0.00 O ATOM 272 CB VAL A 33 0.291 3.680 3.290 1.00 0.00 C ATOM 273 CG1 VAL A 33 -0.619 4.288 2.235 1.00 0.00 C ATOM 274 CG2 VAL A 33 1.758 3.880 2.933 1.00 0.00 C ATOM 0 H VAL A 33 1.329 5.850 4.371 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.095 4.276 4.834 1.00 0.00 H new ATOM 0 HB VAL A 33 0.097 2.608 3.321 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.385 3.858 1.261 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.659 4.076 2.485 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.467 5.367 2.201 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.954 3.456 1.948 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.988 4.945 2.922 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.384 3.381 3.673 1.00 0.00 H new ATOM 284 N VAL A 34 -0.163 2.662 6.480 1.00 0.00 N ATOM 285 CA VAL A 34 0.346 1.769 7.511 1.00 0.00 C ATOM 286 C VAL A 34 0.252 0.322 7.047 1.00 0.00 C ATOM 287 O VAL A 34 -0.823 -0.282 7.070 1.00 0.00 O ATOM 288 CB VAL A 34 -0.423 1.942 8.837 1.00 0.00 C ATOM 289 CG1 VAL A 34 0.138 1.019 9.911 1.00 0.00 C ATOM 290 CG2 VAL A 34 -0.375 3.393 9.290 1.00 0.00 C ATOM 0 H VAL A 34 -1.179 2.669 6.392 1.00 0.00 H new ATOM 0 HA VAL A 34 1.390 2.027 7.687 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.465 1.668 8.671 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.419 1.158 10.837 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.047 -0.017 9.584 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.189 1.255 10.081 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.922 3.500 10.227 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.662 3.694 9.439 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.831 4.027 8.529 1.00 0.00 H new ATOM 300 N ILE A 35 1.379 -0.228 6.608 1.00 0.00 N ATOM 301 CA ILE A 35 1.403 -1.599 6.125 1.00 0.00 C ATOM 302 C ILE A 35 1.853 -2.579 7.201 1.00 0.00 C ATOM 303 O ILE A 35 2.404 -2.188 8.229 1.00 0.00 O ATOM 304 CB ILE A 35 2.309 -1.770 4.887 1.00 0.00 C ATOM 305 CG1 ILE A 35 3.665 -1.085 5.085 1.00 0.00 C ATOM 306 CG2 ILE A 35 1.615 -1.221 3.648 1.00 0.00 C ATOM 307 CD1 ILE A 35 4.560 -1.768 6.097 1.00 0.00 C ATOM 0 H ILE A 35 2.279 0.251 6.577 1.00 0.00 H new ATOM 0 HA ILE A 35 0.374 -1.824 5.844 1.00 0.00 H new ATOM 0 HB ILE A 35 2.492 -2.836 4.751 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.183 -1.044 4.127 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.497 -0.055 5.401 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.264 -1.347 2.781 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.682 -1.760 3.484 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.401 -0.162 3.790 1.00 0.00 H new ATOM 0 HD11 ILE A 35 5.500 -1.222 6.179 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.065 -1.785 7.068 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.761 -2.790 5.774 1.00 0.00 H new ATOM 319 N VAL A 36 1.610 -3.858 6.941 1.00 0.00 N ATOM 320 CA VAL A 36 1.980 -4.924 7.862 1.00 0.00 C ATOM 321 C VAL A 36 2.227 -6.220 7.094 1.00 0.00 C ATOM 322 O VAL A 36 1.614 -6.459 6.059 1.00 0.00 O ATOM 323 CB VAL A 36 0.884 -5.162 8.918 1.00 0.00 C ATOM 324 CG1 VAL A 36 0.689 -3.920 9.773 1.00 0.00 C ATOM 325 CG2 VAL A 36 -0.423 -5.566 8.253 1.00 0.00 C ATOM 0 H VAL A 36 1.153 -4.184 6.089 1.00 0.00 H new ATOM 0 HA VAL A 36 2.892 -4.616 8.373 1.00 0.00 H new ATOM 0 HB VAL A 36 1.203 -5.978 9.566 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -0.089 -4.106 10.513 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.623 -3.678 10.281 1.00 0.00 H new ATOM 0 HG13 VAL A 36 0.393 -3.084 9.139 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -1.184 -5.729 9.016 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -0.749 -4.773 7.579 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.274 -6.485 7.686 1.00 0.00 H new ATOM 335 N GLU A 37 3.131 -7.053 7.596 1.00 0.00 N ATOM 336 CA GLU A 37 3.451 -8.317 6.937 1.00 0.00 C ATOM 337 C GLU A 37 2.189 -9.137 6.663 1.00 0.00 C ATOM 338 O GLU A 37 1.451 -9.482 7.586 1.00 0.00 O ATOM 339 CB GLU A 37 4.424 -9.130 7.792 1.00 0.00 C ATOM 340 CG GLU A 37 3.954 -9.330 9.222 1.00 0.00 C ATOM 341 CD GLU A 37 5.054 -9.841 10.133 1.00 0.00 C ATOM 342 OE1 GLU A 37 5.328 -11.059 10.107 1.00 0.00 O ATOM 343 OE2 GLU A 37 5.642 -9.023 10.871 1.00 0.00 O ATOM 0 H GLU A 37 3.655 -6.879 8.454 1.00 0.00 H new ATOM 0 HA GLU A 37 3.920 -8.084 5.981 1.00 0.00 H new ATOM 0 HB2 GLU A 37 4.575 -10.105 7.328 1.00 0.00 H new ATOM 0 HB3 GLU A 37 5.392 -8.628 7.803 1.00 0.00 H new ATOM 0 HG2 GLU A 37 3.575 -8.385 9.611 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.123 -10.035 9.232 1.00 0.00 H new ATOM 350 N SER A 38 1.948 -9.447 5.389 1.00 0.00 N ATOM 351 CA SER A 38 0.778 -10.229 4.998 1.00 0.00 C ATOM 352 C SER A 38 0.818 -11.619 5.628 1.00 0.00 C ATOM 353 O SER A 38 1.890 -12.145 5.924 1.00 0.00 O ATOM 354 CB SER A 38 0.692 -10.346 3.475 1.00 0.00 C ATOM 355 OG SER A 38 1.934 -10.040 2.866 1.00 0.00 O ATOM 0 H SER A 38 2.547 -9.168 4.612 1.00 0.00 H new ATOM 0 HA SER A 38 -0.109 -9.709 5.361 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.390 -11.357 3.202 1.00 0.00 H new ATOM 0 HB3 SER A 38 -0.077 -9.671 3.099 1.00 0.00 H new ATOM 0 HG SER A 38 2.014 -9.069 2.757 1.00 0.00 H new ATOM 448 N PRO A 45 4.083 -12.701 0.169 1.00 0.00 N ATOM 449 CA PRO A 45 3.874 -11.852 1.349 1.00 0.00 C ATOM 450 C PRO A 45 4.919 -10.747 1.463 1.00 0.00 C ATOM 451 O PRO A 45 6.113 -11.020 1.587 1.00 0.00 O ATOM 452 CB PRO A 45 3.998 -12.825 2.526 1.00 0.00 C ATOM 453 CG PRO A 45 3.731 -14.169 1.944 1.00 0.00 C ATOM 454 CD PRO A 45 4.250 -14.118 0.536 1.00 0.00 C ATOM 0 HA PRO A 45 2.915 -11.336 1.307 1.00 0.00 H new ATOM 0 HB2 PRO A 45 4.991 -12.779 2.973 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.282 -12.586 3.313 1.00 0.00 H new ATOM 0 HG2 PRO A 45 4.232 -14.949 2.517 1.00 0.00 H new ATOM 0 HG3 PRO A 45 2.665 -14.397 1.959 1.00 0.00 H new ATOM 0 HD2 PRO A 45 5.293 -14.429 0.480 1.00 0.00 H new ATOM 0 HD3 PRO A 45 3.685 -14.775 -0.126 1.00 0.00 H new ATOM 462 N THR A 46 4.460 -9.500 1.421 1.00 0.00 N ATOM 463 CA THR A 46 5.354 -8.354 1.520 1.00 0.00 C ATOM 464 C THR A 46 4.853 -7.355 2.559 1.00 0.00 C ATOM 465 O THR A 46 5.429 -7.227 3.640 1.00 0.00 O ATOM 466 CB THR A 46 5.485 -7.661 0.165 1.00 0.00 C ATOM 467 OG1 THR A 46 4.209 -7.336 -0.356 1.00 0.00 O ATOM 468 CG2 THR A 46 6.201 -8.497 -0.870 1.00 0.00 C ATOM 0 H THR A 46 3.474 -9.259 1.319 1.00 0.00 H new ATOM 0 HA THR A 46 6.331 -8.721 1.833 1.00 0.00 H new ATOM 0 HB THR A 46 6.076 -6.765 0.356 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.140 -6.365 -0.471 1.00 0.00 H new ATOM 0 HG21 THR A 46 6.259 -7.944 -1.808 1.00 0.00 H new ATOM 0 HG22 THR A 46 7.208 -8.725 -0.521 1.00 0.00 H new ATOM 0 HG23 THR A 46 5.654 -9.426 -1.029 1.00 0.00 H new ATOM 476 N VAL A 47 3.783 -6.643 2.222 1.00 0.00 N ATOM 477 CA VAL A 47 3.214 -5.647 3.124 1.00 0.00 C ATOM 478 C VAL A 47 1.758 -5.344 2.783 1.00 0.00 C ATOM 479 O VAL A 47 1.395 -5.210 1.614 1.00 0.00 O ATOM 480 CB VAL A 47 4.022 -4.334 3.088 1.00 0.00 C ATOM 481 CG1 VAL A 47 5.132 -4.367 4.124 1.00 0.00 C ATOM 482 CG2 VAL A 47 4.587 -4.083 1.699 1.00 0.00 C ATOM 0 H VAL A 47 3.293 -6.736 1.333 1.00 0.00 H new ATOM 0 HA VAL A 47 3.261 -6.073 4.126 1.00 0.00 H new ATOM 0 HB VAL A 47 3.350 -3.511 3.330 1.00 0.00 H new ATOM 0 HG11 VAL A 47 5.693 -3.433 4.086 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.699 -4.490 5.117 1.00 0.00 H new ATOM 0 HG13 VAL A 47 5.801 -5.201 3.914 1.00 0.00 H new ATOM 0 HG21 VAL A 47 5.153 -3.151 1.699 1.00 0.00 H new ATOM 0 HG22 VAL A 47 5.244 -4.906 1.419 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.770 -4.011 0.981 1.00 0.00 H new ATOM 492 N ILE A 48 0.929 -5.233 3.818 1.00 0.00 N ATOM 493 CA ILE A 48 -0.490 -4.940 3.643 1.00 0.00 C ATOM 494 C ILE A 48 -0.845 -3.584 4.229 1.00 0.00 C ATOM 495 O ILE A 48 -0.724 -3.387 5.435 1.00 0.00 O ATOM 496 CB ILE A 48 -1.415 -5.971 4.339 1.00 0.00 C ATOM 497 CG1 ILE A 48 -0.698 -7.279 4.673 1.00 0.00 C ATOM 498 CG2 ILE A 48 -2.634 -6.241 3.487 1.00 0.00 C ATOM 499 CD1 ILE A 48 -0.945 -7.723 6.100 1.00 0.00 C ATOM 0 H ILE A 48 1.218 -5.342 4.790 1.00 0.00 H new ATOM 0 HA ILE A 48 -0.650 -4.970 2.565 1.00 0.00 H new ATOM 0 HB ILE A 48 -1.724 -5.530 5.287 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -1.033 -8.059 3.989 1.00 0.00 H new ATOM 0 HG13 ILE A 48 0.373 -7.154 4.514 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -3.275 -6.967 3.988 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -3.186 -5.313 3.337 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -2.322 -6.638 2.521 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -0.414 -8.656 6.288 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -0.585 -6.957 6.787 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -2.013 -7.876 6.254 1.00 0.00 H new ATOM 511 N ILE A 49 -1.324 -2.668 3.391 1.00 0.00 N ATOM 512 CA ILE A 49 -1.737 -1.357 3.874 1.00 0.00 C ATOM 513 C ILE A 49 -2.910 -1.529 4.828 1.00 0.00 C ATOM 514 O ILE A 49 -4.060 -1.270 4.474 1.00 0.00 O ATOM 515 CB ILE A 49 -2.147 -0.421 2.719 1.00 0.00 C ATOM 516 CG1 ILE A 49 -0.962 -0.186 1.783 1.00 0.00 C ATOM 517 CG2 ILE A 49 -2.677 0.905 3.258 1.00 0.00 C ATOM 518 CD1 ILE A 49 -1.370 0.265 0.399 1.00 0.00 C ATOM 0 H ILE A 49 -1.434 -2.808 2.387 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.889 -0.900 4.384 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.947 -0.900 2.155 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.305 0.564 2.222 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.385 -1.107 1.701 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.960 1.549 2.425 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -3.548 0.720 3.886 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.902 1.394 3.848 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -0.480 0.413 -0.213 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.003 -0.495 -0.059 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.922 1.202 0.470 1.00 0.00 H new ATOM 530 N ALA A 50 -2.611 -1.997 6.033 1.00 0.00 N ATOM 531 CA ALA A 50 -3.636 -2.237 7.034 1.00 0.00 C ATOM 532 C ALA A 50 -4.470 -0.984 7.278 1.00 0.00 C ATOM 533 O ALA A 50 -5.620 -1.067 7.709 1.00 0.00 O ATOM 534 CB ALA A 50 -2.998 -2.731 8.321 1.00 0.00 C ATOM 0 H ALA A 50 -1.663 -2.218 6.339 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.311 -3.009 6.663 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -3.773 -2.909 9.067 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.461 -3.660 8.128 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -2.302 -1.980 8.694 1.00 0.00 H new ATOM 540 N ASN A 51 -3.886 0.173 6.992 1.00 0.00 N ATOM 541 CA ASN A 51 -4.570 1.442 7.168 1.00 0.00 C ATOM 542 C ASN A 51 -3.939 2.506 6.274 1.00 0.00 C ATOM 543 O ASN A 51 -2.840 2.318 5.752 1.00 0.00 O ATOM 544 CB ASN A 51 -4.537 1.853 8.652 1.00 0.00 C ATOM 545 CG ASN A 51 -4.378 3.347 8.867 1.00 0.00 C ATOM 546 OD1 ASN A 51 -3.207 3.869 8.531 1.00 0.00 O flip ATOM 547 ND2 ASN A 51 -5.299 4.022 9.329 1.00 0.00 N flip ATOM 0 H ASN A 51 -2.934 0.255 6.635 1.00 0.00 H new ATOM 0 HA ASN A 51 -5.614 1.338 6.872 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -5.458 1.522 9.132 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -3.715 1.334 9.146 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -6.184 3.578 9.574 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -5.177 5.025 9.467 1.00 0.00 H new ATOM 554 N MET A 52 -4.642 3.616 6.099 1.00 0.00 N ATOM 555 CA MET A 52 -4.157 4.703 5.265 1.00 0.00 C ATOM 556 C MET A 52 -4.867 6.008 5.611 1.00 0.00 C ATOM 557 O MET A 52 -6.097 6.062 5.659 1.00 0.00 O ATOM 558 CB MET A 52 -4.361 4.355 3.796 1.00 0.00 C ATOM 559 CG MET A 52 -3.956 5.466 2.841 1.00 0.00 C ATOM 560 SD MET A 52 -5.302 5.991 1.763 1.00 0.00 S ATOM 561 CE MET A 52 -6.162 4.443 1.521 1.00 0.00 C ATOM 0 H MET A 52 -5.553 3.786 6.526 1.00 0.00 H new ATOM 0 HA MET A 52 -3.092 4.841 5.452 1.00 0.00 H new ATOM 0 HB2 MET A 52 -3.786 3.459 3.561 1.00 0.00 H new ATOM 0 HB3 MET A 52 -5.411 4.112 3.632 1.00 0.00 H new ATOM 0 HG2 MET A 52 -3.603 6.322 3.416 1.00 0.00 H new ATOM 0 HG3 MET A 52 -3.120 5.126 2.230 1.00 0.00 H new ATOM 0 HE1 MET A 52 -6.810 4.519 0.648 1.00 0.00 H new ATOM 0 HE2 MET A 52 -5.437 3.644 1.366 1.00 0.00 H new ATOM 0 HE3 MET A 52 -6.765 4.220 2.401 1.00 0.00 H new ATOM 571 N MET A 53 -4.085 7.055 5.858 1.00 0.00 N ATOM 572 CA MET A 53 -4.632 8.364 6.210 1.00 0.00 C ATOM 573 C MET A 53 -5.776 8.760 5.279 1.00 0.00 C ATOM 574 O MET A 53 -5.652 8.675 4.056 1.00 0.00 O ATOM 575 CB MET A 53 -3.531 9.425 6.169 1.00 0.00 C ATOM 576 CG MET A 53 -3.493 10.311 7.403 1.00 0.00 C ATOM 577 SD MET A 53 -3.075 9.396 8.901 1.00 0.00 S ATOM 578 CE MET A 53 -1.461 8.755 8.467 1.00 0.00 C ATOM 0 H MET A 53 -3.066 7.023 5.821 1.00 0.00 H new ATOM 0 HA MET A 53 -5.030 8.298 7.223 1.00 0.00 H new ATOM 0 HB2 MET A 53 -2.566 8.931 6.057 1.00 0.00 H new ATOM 0 HB3 MET A 53 -3.673 10.050 5.287 1.00 0.00 H new ATOM 0 HG2 MET A 53 -2.763 11.107 7.252 1.00 0.00 H new ATOM 0 HG3 MET A 53 -4.464 10.789 7.533 1.00 0.00 H new ATOM 0 HE1 MET A 53 -0.902 8.531 9.376 1.00 0.00 H new ATOM 0 HE2 MET A 53 -1.577 7.845 7.878 1.00 0.00 H new ATOM 0 HE3 MET A 53 -0.919 9.499 7.882 1.00 0.00 H new ATOM 588 N HIS A 54 -6.885 9.197 5.867 1.00 0.00 N ATOM 589 CA HIS A 54 -8.050 9.610 5.093 1.00 0.00 C ATOM 590 C HIS A 54 -7.836 10.995 4.491 1.00 0.00 C ATOM 591 O HIS A 54 -8.159 12.010 5.110 1.00 0.00 O ATOM 592 CB HIS A 54 -9.299 9.612 5.976 1.00 0.00 C ATOM 593 CG HIS A 54 -9.751 8.243 6.376 1.00 0.00 C ATOM 594 ND1 HIS A 54 -10.365 7.368 5.506 1.00 0.00 N ATOM 595 CD2 HIS A 54 -9.674 7.595 7.565 1.00 0.00 C ATOM 596 CE1 HIS A 54 -10.646 6.243 6.140 1.00 0.00 C ATOM 597 NE2 HIS A 54 -10.237 6.355 7.390 1.00 0.00 N ATOM 0 H HIS A 54 -7.001 9.274 6.877 1.00 0.00 H new ATOM 0 HA HIS A 54 -8.190 8.897 4.281 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -9.098 10.196 6.874 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -10.109 10.112 5.445 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -9.249 7.982 8.479 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -11.129 5.378 5.708 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -10.325 5.637 8.109 1.00 0.00 H new ATOM 606 N GLY A 55 -7.286 11.028 3.283 1.00 0.00 N ATOM 607 CA GLY A 55 -7.034 12.291 2.615 1.00 0.00 C ATOM 608 C GLY A 55 -5.553 12.585 2.459 1.00 0.00 C ATOM 609 O GLY A 55 -5.168 13.490 1.718 1.00 0.00 O ATOM 0 H GLY A 55 -7.010 10.201 2.753 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -7.503 12.277 1.631 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -7.503 13.096 3.180 1.00 0.00 H new ATOM 613 N GLY A 56 -4.719 11.818 3.158 1.00 0.00 N ATOM 614 CA GLY A 56 -3.283 12.019 3.078 1.00 0.00 C ATOM 615 C GLY A 56 -2.726 11.718 1.699 1.00 0.00 C ATOM 616 O GLY A 56 -3.482 11.428 0.771 1.00 0.00 O ATOM 0 H GLY A 56 -5.012 11.062 3.777 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -3.049 13.050 3.343 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -2.790 11.382 3.812 1.00 0.00 H new ATOM 620 N PRO A 57 -1.394 11.780 1.532 1.00 0.00 N ATOM 621 CA PRO A 57 -0.739 11.511 0.247 1.00 0.00 C ATOM 622 C PRO A 57 -1.203 10.203 -0.385 1.00 0.00 C ATOM 623 O PRO A 57 -1.503 10.153 -1.578 1.00 0.00 O ATOM 624 CB PRO A 57 0.741 11.435 0.616 1.00 0.00 C ATOM 625 CG PRO A 57 0.871 12.288 1.828 1.00 0.00 C ATOM 626 CD PRO A 57 -0.418 12.122 2.587 1.00 0.00 C ATOM 0 HA PRO A 57 -0.970 12.275 -0.495 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.046 10.409 0.819 1.00 0.00 H new ATOM 0 HB3 PRO A 57 1.371 11.800 -0.195 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.724 11.980 2.433 1.00 0.00 H new ATOM 0 HG3 PRO A 57 1.033 13.331 1.556 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -0.344 11.334 3.337 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -0.696 13.036 3.111 1.00 0.00 H new ATOM 634 N ALA A 58 -1.260 9.146 0.418 1.00 0.00 N ATOM 635 CA ALA A 58 -1.686 7.842 -0.066 1.00 0.00 C ATOM 636 C ALA A 58 -3.089 7.914 -0.657 1.00 0.00 C ATOM 637 O ALA A 58 -3.334 7.422 -1.759 1.00 0.00 O ATOM 638 CB ALA A 58 -1.635 6.819 1.056 1.00 0.00 C ATOM 0 H ALA A 58 -1.016 9.169 1.408 1.00 0.00 H new ATOM 0 HA ALA A 58 -1.001 7.530 -0.854 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -1.957 5.848 0.678 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -0.615 6.742 1.432 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -2.297 7.131 1.864 1.00 0.00 H new ATOM 644 N GLU A 59 -4.004 8.535 0.079 1.00 0.00 N ATOM 645 CA GLU A 59 -5.377 8.677 -0.377 1.00 0.00 C ATOM 646 C GLU A 59 -5.461 9.681 -1.517 1.00 0.00 C ATOM 647 O GLU A 59 -6.309 9.572 -2.403 1.00 0.00 O ATOM 648 CB GLU A 59 -6.274 9.127 0.774 1.00 0.00 C ATOM 649 CG GLU A 59 -7.747 9.142 0.418 1.00 0.00 C ATOM 650 CD GLU A 59 -8.631 8.675 1.560 1.00 0.00 C ATOM 651 OE1 GLU A 59 -8.490 7.507 1.980 1.00 0.00 O ATOM 652 OE2 GLU A 59 -9.462 9.477 2.033 1.00 0.00 O ATOM 0 H GLU A 59 -3.818 8.947 0.993 1.00 0.00 H new ATOM 0 HA GLU A 59 -5.719 7.707 -0.737 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -6.120 8.464 1.625 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -5.974 10.126 1.090 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -8.037 10.153 0.130 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -7.913 8.503 -0.449 1.00 0.00 H new ATOM 659 N LYS A 60 -4.571 10.663 -1.479 1.00 0.00 N ATOM 660 CA LYS A 60 -4.524 11.703 -2.494 1.00 0.00 C ATOM 661 C LYS A 60 -4.250 11.111 -3.872 1.00 0.00 C ATOM 662 O LYS A 60 -4.942 11.421 -4.841 1.00 0.00 O ATOM 663 CB LYS A 60 -3.451 12.736 -2.147 1.00 0.00 C ATOM 664 CG LYS A 60 -3.987 13.933 -1.378 1.00 0.00 C ATOM 665 CD LYS A 60 -3.415 15.239 -1.904 1.00 0.00 C ATOM 666 CE LYS A 60 -2.279 15.744 -1.027 1.00 0.00 C ATOM 667 NZ LYS A 60 -1.421 16.728 -1.742 1.00 0.00 N ATOM 0 H LYS A 60 -3.866 10.760 -0.748 1.00 0.00 H new ATOM 0 HA LYS A 60 -5.497 12.194 -2.518 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -2.672 12.254 -1.556 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -2.983 13.085 -3.067 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -5.074 13.956 -1.451 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -3.741 13.827 -0.321 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -3.054 15.095 -2.922 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -4.203 15.991 -1.949 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -2.691 16.206 -0.130 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -1.670 14.901 -0.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -0.659 17.048 -1.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -1.007 16.280 -2.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -1.996 17.545 -2.031 1.00 0.00 H new ATOM 681 N SER A 61 -3.236 10.254 -3.950 1.00 0.00 N ATOM 682 CA SER A 61 -2.869 9.614 -5.206 1.00 0.00 C ATOM 683 C SER A 61 -4.062 8.884 -5.815 1.00 0.00 C ATOM 684 O SER A 61 -4.168 8.757 -7.036 1.00 0.00 O ATOM 685 CB SER A 61 -1.717 8.637 -4.985 1.00 0.00 C ATOM 686 OG SER A 61 -1.071 8.324 -6.206 1.00 0.00 O ATOM 0 H SER A 61 -2.654 9.987 -3.156 1.00 0.00 H new ATOM 0 HA SER A 61 -2.550 10.391 -5.901 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.997 9.070 -4.290 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.094 7.724 -4.525 1.00 0.00 H new ATOM 0 HG SER A 61 -0.442 9.039 -6.436 1.00 0.00 H new ATOM 692 N GLY A 62 -4.957 8.405 -4.957 1.00 0.00 N ATOM 693 CA GLY A 62 -6.130 7.693 -5.429 1.00 0.00 C ATOM 694 C GLY A 62 -5.784 6.340 -6.017 1.00 0.00 C ATOM 695 O GLY A 62 -6.483 5.843 -6.900 1.00 0.00 O ATOM 0 H GLY A 62 -4.891 8.497 -3.943 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -6.828 7.560 -4.603 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -6.639 8.295 -6.182 1.00 0.00 H new ATOM 699 N LYS A 63 -4.703 5.743 -5.526 1.00 0.00 N ATOM 700 CA LYS A 63 -4.265 4.438 -6.010 1.00 0.00 C ATOM 701 C LYS A 63 -4.147 3.447 -4.859 1.00 0.00 C ATOM 702 O LYS A 63 -4.596 2.305 -4.959 1.00 0.00 O ATOM 703 CB LYS A 63 -2.916 4.549 -6.727 1.00 0.00 C ATOM 704 CG LYS A 63 -2.695 5.882 -7.428 1.00 0.00 C ATOM 705 CD LYS A 63 -2.264 5.692 -8.875 1.00 0.00 C ATOM 706 CE LYS A 63 -3.172 6.455 -9.825 1.00 0.00 C ATOM 707 NZ LYS A 63 -2.998 6.010 -11.235 1.00 0.00 N ATOM 0 H LYS A 63 -4.115 6.141 -4.794 1.00 0.00 H new ATOM 0 HA LYS A 63 -5.014 4.078 -6.715 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -2.117 4.395 -6.002 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -2.839 3.747 -7.461 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -3.614 6.467 -7.396 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.935 6.453 -6.894 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -1.236 6.033 -8.998 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -2.281 4.631 -9.126 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -4.211 6.315 -9.526 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -2.960 7.522 -9.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.634 6.554 -11.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -2.013 6.167 -11.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -3.225 4.998 -11.310 1.00 0.00 H new ATOM 721 N LEU A 64 -3.530 3.891 -3.769 1.00 0.00 N ATOM 722 CA LEU A 64 -3.340 3.042 -2.602 1.00 0.00 C ATOM 723 C LEU A 64 -4.560 3.067 -1.690 1.00 0.00 C ATOM 724 O LEU A 64 -4.883 4.094 -1.093 1.00 0.00 O ATOM 725 CB LEU A 64 -2.100 3.478 -1.821 1.00 0.00 C ATOM 726 CG LEU A 64 -0.783 2.877 -2.313 1.00 0.00 C ATOM 727 CD1 LEU A 64 0.370 3.320 -1.429 1.00 0.00 C ATOM 728 CD2 LEU A 64 -0.873 1.356 -2.362 1.00 0.00 C ATOM 0 H LEU A 64 -3.154 4.834 -3.671 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.201 2.021 -2.957 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -2.025 4.565 -1.864 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -2.236 3.210 -0.773 1.00 0.00 H new ATOM 0 HG LEU A 64 -0.596 3.240 -3.324 1.00 0.00 H new ATOM 0 HD11 LEU A 64 1.298 2.882 -1.795 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.448 4.407 -1.451 1.00 0.00 H new ATOM 0 HD13 LEU A 64 0.192 2.989 -0.406 1.00 0.00 H new ATOM 0 HD21 LEU A 64 0.074 0.947 -2.715 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.085 0.972 -1.364 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -1.672 1.061 -3.042 1.00 0.00 H new ATOM 740 N ASN A 65 -5.222 1.923 -1.583 1.00 0.00 N ATOM 741 CA ASN A 65 -6.399 1.794 -0.738 1.00 0.00 C ATOM 742 C ASN A 65 -6.175 0.716 0.316 1.00 0.00 C ATOM 743 O ASN A 65 -5.667 -0.361 0.007 1.00 0.00 O ATOM 744 CB ASN A 65 -7.628 1.452 -1.583 1.00 0.00 C ATOM 745 CG ASN A 65 -7.362 0.327 -2.563 1.00 0.00 C ATOM 746 OD1 ASN A 65 -6.656 0.637 -3.644 1.00 0.00 O flip ATOM 747 ND2 ASN A 65 -7.785 -0.810 -2.350 1.00 0.00 N flip ATOM 0 H ASN A 65 -4.961 1.068 -2.074 1.00 0.00 H new ATOM 0 HA ASN A 65 -6.572 2.747 -0.238 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -8.450 1.170 -0.925 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -7.947 2.339 -2.130 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -8.324 -1.004 -1.506 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -7.597 -1.558 -3.018 1.00 0.00 H new ATOM 754 N ILE A 66 -6.550 1.017 1.560 1.00 0.00 N ATOM 755 CA ILE A 66 -6.388 0.078 2.667 1.00 0.00 C ATOM 756 C ILE A 66 -6.595 -1.368 2.216 1.00 0.00 C ATOM 757 O ILE A 66 -7.664 -1.732 1.727 1.00 0.00 O ATOM 758 CB ILE A 66 -7.357 0.418 3.815 1.00 0.00 C ATOM 759 CG1 ILE A 66 -6.832 1.633 4.576 1.00 0.00 C ATOM 760 CG2 ILE A 66 -7.532 -0.767 4.754 1.00 0.00 C ATOM 761 CD1 ILE A 66 -7.631 1.964 5.808 1.00 0.00 C ATOM 0 H ILE A 66 -6.970 1.908 1.825 1.00 0.00 H new ATOM 0 HA ILE A 66 -5.364 0.174 3.027 1.00 0.00 H new ATOM 0 HB ILE A 66 -8.335 0.650 3.393 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -5.796 1.452 4.863 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -6.832 2.496 3.910 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -8.221 -0.498 5.555 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -7.934 -1.615 4.199 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -6.567 -1.038 5.182 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -7.200 2.838 6.297 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -8.662 2.177 5.526 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -7.610 1.117 6.494 1.00 0.00 H new ATOM 773 N GLY A 67 -5.554 -2.179 2.371 1.00 0.00 N ATOM 774 CA GLY A 67 -5.624 -3.569 1.963 1.00 0.00 C ATOM 775 C GLY A 67 -4.810 -3.837 0.708 1.00 0.00 C ATOM 776 O GLY A 67 -4.778 -4.962 0.208 1.00 0.00 O ATOM 0 H GLY A 67 -4.660 -1.897 2.773 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -5.261 -4.203 2.772 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -6.664 -3.843 1.786 1.00 0.00 H new ATOM 780 N ASP A 68 -4.148 -2.798 0.201 1.00 0.00 N ATOM 781 CA ASP A 68 -3.328 -2.915 -0.996 1.00 0.00 C ATOM 782 C ASP A 68 -2.005 -3.600 -0.677 1.00 0.00 C ATOM 783 O ASP A 68 -1.220 -3.108 0.135 1.00 0.00 O ATOM 784 CB ASP A 68 -3.089 -1.531 -1.598 1.00 0.00 C ATOM 785 CG ASP A 68 -4.136 -1.164 -2.633 1.00 0.00 C ATOM 786 OD1 ASP A 68 -4.929 -2.051 -3.017 1.00 0.00 O ATOM 787 OD2 ASP A 68 -4.162 0.008 -3.059 1.00 0.00 O ATOM 0 H ASP A 68 -4.166 -1.862 0.606 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.856 -3.529 -1.726 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -3.091 -0.786 -0.802 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -2.101 -1.503 -2.058 1.00 0.00 H new ATOM 792 N GLN A 69 -1.767 -4.744 -1.314 1.00 0.00 N ATOM 793 CA GLN A 69 -0.539 -5.499 -1.087 1.00 0.00 C ATOM 794 C GLN A 69 0.639 -4.842 -1.799 1.00 0.00 C ATOM 795 O GLN A 69 0.975 -5.201 -2.926 1.00 0.00 O ATOM 796 CB GLN A 69 -0.703 -6.942 -1.566 1.00 0.00 C ATOM 797 CG GLN A 69 0.164 -7.935 -0.810 1.00 0.00 C ATOM 798 CD GLN A 69 0.339 -9.243 -1.556 1.00 0.00 C ATOM 799 OE1 GLN A 69 -0.181 -9.418 -2.657 1.00 0.00 O ATOM 800 NE2 GLN A 69 1.075 -10.172 -0.956 1.00 0.00 N ATOM 0 H GLN A 69 -2.405 -5.166 -1.988 1.00 0.00 H new ATOM 0 HA GLN A 69 -0.337 -5.504 -0.016 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -1.748 -7.233 -1.464 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -0.460 -6.994 -2.627 1.00 0.00 H new ATOM 0 HG2 GLN A 69 1.143 -7.492 -0.627 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -0.283 -8.134 0.164 1.00 0.00 H new ATOM 0 HE21 GLN A 69 1.488 -9.984 -0.042 1.00 0.00 H new ATOM 0 HE22 GLN A 69 1.227 -11.073 -1.409 1.00 0.00 H new ATOM 809 N ILE A 70 1.255 -3.875 -1.130 1.00 0.00 N ATOM 810 CA ILE A 70 2.394 -3.158 -1.693 1.00 0.00 C ATOM 811 C ILE A 70 3.564 -4.103 -1.959 1.00 0.00 C ATOM 812 O ILE A 70 3.782 -5.057 -1.213 1.00 0.00 O ATOM 813 CB ILE A 70 2.852 -2.025 -0.755 1.00 0.00 C ATOM 814 CG1 ILE A 70 1.633 -1.260 -0.216 1.00 0.00 C ATOM 815 CG2 ILE A 70 3.817 -1.092 -1.479 1.00 0.00 C ATOM 816 CD1 ILE A 70 1.931 0.162 0.211 1.00 0.00 C ATOM 0 H ILE A 70 0.985 -3.568 -0.195 1.00 0.00 H new ATOM 0 HA ILE A 70 2.068 -2.726 -2.639 1.00 0.00 H new ATOM 0 HB ILE A 70 3.382 -2.458 0.093 1.00 0.00 H new ATOM 0 HG12 ILE A 70 0.860 -1.242 -0.985 1.00 0.00 H new ATOM 0 HG13 ILE A 70 1.224 -1.805 0.635 1.00 0.00 H new ATOM 0 HG21 ILE A 70 4.131 -0.297 -0.803 1.00 0.00 H new ATOM 0 HG22 ILE A 70 4.690 -1.655 -1.807 1.00 0.00 H new ATOM 0 HG23 ILE A 70 3.320 -0.656 -2.346 1.00 0.00 H new ATOM 0 HD11 ILE A 70 1.018 0.630 0.578 1.00 0.00 H new ATOM 0 HD12 ILE A 70 2.679 0.155 1.003 1.00 0.00 H new ATOM 0 HD13 ILE A 70 2.311 0.726 -0.641 1.00 0.00 H new ATOM 828 N MET A 71 4.307 -3.842 -3.034 1.00 0.00 N ATOM 829 CA MET A 71 5.443 -4.684 -3.399 1.00 0.00 C ATOM 830 C MET A 71 6.776 -3.966 -3.193 1.00 0.00 C ATOM 831 O MET A 71 7.733 -4.559 -2.700 1.00 0.00 O ATOM 832 CB MET A 71 5.324 -5.135 -4.856 1.00 0.00 C ATOM 833 CG MET A 71 4.034 -5.877 -5.158 1.00 0.00 C ATOM 834 SD MET A 71 4.254 -7.666 -5.181 1.00 0.00 S ATOM 835 CE MET A 71 3.778 -8.087 -3.507 1.00 0.00 C ATOM 0 H MET A 71 4.143 -3.057 -3.664 1.00 0.00 H new ATOM 0 HA MET A 71 5.424 -5.554 -2.742 1.00 0.00 H new ATOM 0 HB2 MET A 71 5.392 -4.262 -5.505 1.00 0.00 H new ATOM 0 HB3 MET A 71 6.169 -5.779 -5.099 1.00 0.00 H new ATOM 0 HG2 MET A 71 3.285 -5.616 -4.410 1.00 0.00 H new ATOM 0 HG3 MET A 71 3.648 -5.549 -6.123 1.00 0.00 H new ATOM 0 HE1 MET A 71 4.467 -8.832 -3.109 1.00 0.00 H new ATOM 0 HE2 MET A 71 3.811 -7.193 -2.884 1.00 0.00 H new ATOM 0 HE3 MET A 71 2.766 -8.492 -3.507 1.00 0.00 H new ATOM 845 N SER A 72 6.841 -2.693 -3.577 1.00 0.00 N ATOM 846 CA SER A 72 8.073 -1.923 -3.431 1.00 0.00 C ATOM 847 C SER A 72 7.783 -0.425 -3.407 1.00 0.00 C ATOM 848 O SER A 72 6.690 0.004 -3.768 1.00 0.00 O ATOM 849 CB SER A 72 9.038 -2.245 -4.574 1.00 0.00 C ATOM 850 OG SER A 72 8.598 -1.665 -5.791 1.00 0.00 O ATOM 0 H SER A 72 6.063 -2.177 -3.988 1.00 0.00 H new ATOM 0 HA SER A 72 8.533 -2.201 -2.483 1.00 0.00 H new ATOM 0 HB2 SER A 72 10.033 -1.874 -4.329 1.00 0.00 H new ATOM 0 HB3 SER A 72 9.121 -3.326 -4.691 1.00 0.00 H new ATOM 0 HG SER A 72 9.232 -1.884 -6.506 1.00 0.00 H new ATOM 856 N ILE A 73 8.766 0.363 -2.977 1.00 0.00 N ATOM 857 CA ILE A 73 8.605 1.814 -2.905 1.00 0.00 C ATOM 858 C ILE A 73 9.728 2.543 -3.641 1.00 0.00 C ATOM 859 O ILE A 73 10.892 2.476 -3.248 1.00 0.00 O ATOM 860 CB ILE A 73 8.542 2.288 -1.444 1.00 0.00 C ATOM 861 CG1 ILE A 73 7.397 1.576 -0.728 1.00 0.00 C ATOM 862 CG2 ILE A 73 8.361 3.800 -1.373 1.00 0.00 C ATOM 863 CD1 ILE A 73 7.679 1.297 0.724 1.00 0.00 C ATOM 0 H ILE A 73 9.679 0.023 -2.674 1.00 0.00 H new ATOM 0 HA ILE A 73 7.663 2.057 -3.396 1.00 0.00 H new ATOM 0 HB ILE A 73 9.482 2.041 -0.950 1.00 0.00 H new ATOM 0 HG12 ILE A 73 6.496 2.185 -0.805 1.00 0.00 H new ATOM 0 HG13 ILE A 73 7.190 0.635 -1.237 1.00 0.00 H new ATOM 0 HG21 ILE A 73 8.319 4.113 -0.330 1.00 0.00 H new ATOM 0 HG22 ILE A 73 9.201 4.290 -1.865 1.00 0.00 H new ATOM 0 HG23 ILE A 73 7.434 4.079 -1.873 1.00 0.00 H new ATOM 0 HD11 ILE A 73 6.823 0.790 1.170 1.00 0.00 H new ATOM 0 HD12 ILE A 73 8.561 0.662 0.808 1.00 0.00 H new ATOM 0 HD13 ILE A 73 7.857 2.237 1.247 1.00 0.00 H new ATOM 875 N ASN A 74 9.357 3.237 -4.716 1.00 0.00 N ATOM 876 CA ASN A 74 10.305 3.992 -5.537 1.00 0.00 C ATOM 877 C ASN A 74 11.589 3.203 -5.791 1.00 0.00 C ATOM 878 O ASN A 74 12.671 3.781 -5.894 1.00 0.00 O ATOM 879 CB ASN A 74 10.641 5.330 -4.885 1.00 0.00 C ATOM 880 CG ASN A 74 11.177 5.167 -3.484 1.00 0.00 C ATOM 881 OD1 ASN A 74 10.344 5.468 -2.501 1.00 0.00 O flip ATOM 882 ND2 ASN A 74 12.327 4.775 -3.285 1.00 0.00 N flip ATOM 0 H ASN A 74 8.392 3.292 -5.043 1.00 0.00 H new ATOM 0 HA ASN A 74 9.823 4.173 -6.498 1.00 0.00 H new ATOM 0 HB2 ASN A 74 11.377 5.854 -5.495 1.00 0.00 H new ATOM 0 HB3 ASN A 74 9.747 5.953 -4.859 1.00 0.00 H new ATOM 0 HD21 ASN A 74 12.934 4.554 -4.074 1.00 0.00 H new ATOM 0 HD22 ASN A 74 12.672 4.671 -2.331 1.00 0.00 H new ATOM 889 N GLY A 75 11.462 1.884 -5.896 1.00 0.00 N ATOM 890 CA GLY A 75 12.623 1.048 -6.143 1.00 0.00 C ATOM 891 C GLY A 75 13.058 0.262 -4.918 1.00 0.00 C ATOM 892 O GLY A 75 14.089 -0.409 -4.942 1.00 0.00 O ATOM 0 H GLY A 75 10.579 1.380 -5.815 1.00 0.00 H new ATOM 0 HA2 GLY A 75 12.399 0.354 -6.953 1.00 0.00 H new ATOM 0 HA3 GLY A 75 13.450 1.674 -6.479 1.00 0.00 H new ATOM 896 N THR A 76 12.273 0.337 -3.848 1.00 0.00 N ATOM 897 CA THR A 76 12.589 -0.378 -2.620 1.00 0.00 C ATOM 898 C THR A 76 11.686 -1.595 -2.463 1.00 0.00 C ATOM 899 O THR A 76 10.565 -1.488 -1.969 1.00 0.00 O ATOM 900 CB THR A 76 12.438 0.544 -1.414 1.00 0.00 C ATOM 901 OG1 THR A 76 12.946 1.835 -1.701 1.00 0.00 O ATOM 902 CG2 THR A 76 13.144 0.035 -0.176 1.00 0.00 C ATOM 0 H THR A 76 11.414 0.886 -3.808 1.00 0.00 H new ATOM 0 HA THR A 76 13.624 -0.716 -2.677 1.00 0.00 H new ATOM 0 HB THR A 76 11.368 0.578 -1.211 1.00 0.00 H new ATOM 0 HG1 THR A 76 12.232 2.392 -2.075 1.00 0.00 H new ATOM 0 HG21 THR A 76 12.995 0.739 0.643 1.00 0.00 H new ATOM 0 HG22 THR A 76 12.736 -0.937 0.102 1.00 0.00 H new ATOM 0 HG23 THR A 76 14.210 -0.064 -0.380 1.00 0.00 H new ATOM 910 N SER A 77 12.180 -2.749 -2.894 1.00 0.00 N ATOM 911 CA SER A 77 11.418 -3.986 -2.809 1.00 0.00 C ATOM 912 C SER A 77 11.045 -4.306 -1.366 1.00 0.00 C ATOM 913 O SER A 77 11.884 -4.240 -0.469 1.00 0.00 O ATOM 914 CB SER A 77 12.214 -5.145 -3.411 1.00 0.00 C ATOM 915 OG SER A 77 11.536 -6.377 -3.236 1.00 0.00 O ATOM 0 H SER A 77 13.107 -2.853 -3.307 1.00 0.00 H new ATOM 0 HA SER A 77 10.498 -3.851 -3.378 1.00 0.00 H new ATOM 0 HB2 SER A 77 12.377 -4.964 -4.473 1.00 0.00 H new ATOM 0 HB3 SER A 77 13.196 -5.198 -2.942 1.00 0.00 H new ATOM 0 HG SER A 77 12.065 -7.101 -3.631 1.00 0.00 H new ATOM 921 N LEU A 78 9.782 -4.658 -1.156 1.00 0.00 N ATOM 922 CA LEU A 78 9.289 -4.999 0.172 1.00 0.00 C ATOM 923 C LEU A 78 9.047 -6.500 0.291 1.00 0.00 C ATOM 924 O LEU A 78 8.353 -6.956 1.200 1.00 0.00 O ATOM 925 CB LEU A 78 7.994 -4.245 0.464 1.00 0.00 C ATOM 926 CG LEU A 78 8.121 -2.723 0.470 1.00 0.00 C ATOM 927 CD1 LEU A 78 6.778 -2.081 0.776 1.00 0.00 C ATOM 928 CD2 LEU A 78 9.169 -2.284 1.478 1.00 0.00 C ATOM 0 H LEU A 78 9.078 -4.715 -1.892 1.00 0.00 H new ATOM 0 HA LEU A 78 10.047 -4.709 0.900 1.00 0.00 H new ATOM 0 HB2 LEU A 78 7.250 -4.530 -0.280 1.00 0.00 H new ATOM 0 HB3 LEU A 78 7.615 -4.567 1.434 1.00 0.00 H new ATOM 0 HG LEU A 78 8.439 -2.395 -0.520 1.00 0.00 H new ATOM 0 HD11 LEU A 78 6.885 -0.996 0.777 1.00 0.00 H new ATOM 0 HD12 LEU A 78 6.053 -2.374 0.016 1.00 0.00 H new ATOM 0 HD13 LEU A 78 6.431 -2.412 1.755 1.00 0.00 H new ATOM 0 HD21 LEU A 78 9.248 -1.197 1.471 1.00 0.00 H new ATOM 0 HD22 LEU A 78 8.879 -2.620 2.474 1.00 0.00 H new ATOM 0 HD23 LEU A 78 10.133 -2.720 1.214 1.00 0.00 H new ATOM 940 N VAL A 79 9.616 -7.261 -0.637 1.00 0.00 N ATOM 941 CA VAL A 79 9.456 -8.708 -0.641 1.00 0.00 C ATOM 942 C VAL A 79 10.579 -9.392 0.131 1.00 0.00 C ATOM 943 O VAL A 79 11.738 -9.364 -0.287 1.00 0.00 O ATOM 944 CB VAL A 79 9.438 -9.270 -2.077 1.00 0.00 C ATOM 945 CG1 VAL A 79 8.859 -10.675 -2.091 1.00 0.00 C ATOM 946 CG2 VAL A 79 8.661 -8.357 -3.019 1.00 0.00 C ATOM 0 H VAL A 79 10.192 -6.898 -1.396 1.00 0.00 H new ATOM 0 HA VAL A 79 8.501 -8.915 -0.158 1.00 0.00 H new ATOM 0 HB VAL A 79 10.467 -9.315 -2.433 1.00 0.00 H new ATOM 0 HG11 VAL A 79 8.854 -11.056 -3.112 1.00 0.00 H new ATOM 0 HG12 VAL A 79 9.468 -11.326 -1.464 1.00 0.00 H new ATOM 0 HG13 VAL A 79 7.839 -10.652 -1.707 1.00 0.00 H new ATOM 0 HG21 VAL A 79 8.667 -8.781 -4.023 1.00 0.00 H new ATOM 0 HG22 VAL A 79 7.633 -8.265 -2.670 1.00 0.00 H new ATOM 0 HG23 VAL A 79 9.128 -7.372 -3.038 1.00 0.00 H new ATOM 956 N GLY A 80 10.231 -10.017 1.250 1.00 0.00 N ATOM 957 CA GLY A 80 11.226 -10.710 2.048 1.00 0.00 C ATOM 958 C GLY A 80 11.637 -9.944 3.289 1.00 0.00 C ATOM 959 O GLY A 80 12.046 -10.545 4.283 1.00 0.00 O ATOM 0 H GLY A 80 9.281 -10.057 1.618 1.00 0.00 H new ATOM 0 HA2 GLY A 80 10.832 -11.682 2.343 1.00 0.00 H new ATOM 0 HA3 GLY A 80 12.108 -10.896 1.435 1.00 0.00 H new ATOM 963 N LEU A 81 11.535 -8.619 3.244 1.00 0.00 N ATOM 964 CA LEU A 81 11.910 -7.796 4.389 1.00 0.00 C ATOM 965 C LEU A 81 10.775 -7.724 5.408 1.00 0.00 C ATOM 966 O LEU A 81 9.603 -7.644 5.039 1.00 0.00 O ATOM 967 CB LEU A 81 12.313 -6.384 3.949 1.00 0.00 C ATOM 968 CG LEU A 81 11.518 -5.800 2.779 1.00 0.00 C ATOM 969 CD1 LEU A 81 11.373 -4.293 2.933 1.00 0.00 C ATOM 970 CD2 LEU A 81 12.193 -6.142 1.459 1.00 0.00 C ATOM 0 H LEU A 81 11.199 -8.096 2.435 1.00 0.00 H new ATOM 0 HA LEU A 81 12.771 -8.268 4.861 1.00 0.00 H new ATOM 0 HB2 LEU A 81 12.211 -5.715 4.803 1.00 0.00 H new ATOM 0 HB3 LEU A 81 13.368 -6.396 3.677 1.00 0.00 H new ATOM 0 HG LEU A 81 10.521 -6.241 2.781 1.00 0.00 H new ATOM 0 HD11 LEU A 81 10.805 -3.894 2.092 1.00 0.00 H new ATOM 0 HD12 LEU A 81 10.849 -4.071 3.863 1.00 0.00 H new ATOM 0 HD13 LEU A 81 12.361 -3.833 2.954 1.00 0.00 H new ATOM 0 HD21 LEU A 81 11.617 -5.720 0.636 1.00 0.00 H new ATOM 0 HD22 LEU A 81 13.200 -5.726 1.447 1.00 0.00 H new ATOM 0 HD23 LEU A 81 12.246 -7.225 1.347 1.00 0.00 H new ATOM 982 N PRO A 82 11.110 -7.754 6.711 1.00 0.00 N ATOM 983 CA PRO A 82 10.112 -7.693 7.786 1.00 0.00 C ATOM 984 C PRO A 82 9.355 -6.372 7.800 1.00 0.00 C ATOM 985 O PRO A 82 9.599 -5.495 6.971 1.00 0.00 O ATOM 986 CB PRO A 82 10.943 -7.846 9.064 1.00 0.00 C ATOM 987 CG PRO A 82 12.323 -7.442 8.677 1.00 0.00 C ATOM 988 CD PRO A 82 12.482 -7.848 7.240 1.00 0.00 C ATOM 0 HA PRO A 82 9.346 -8.460 7.669 1.00 0.00 H new ATOM 0 HB2 PRO A 82 10.557 -7.214 9.864 1.00 0.00 H new ATOM 0 HB3 PRO A 82 10.920 -8.873 9.429 1.00 0.00 H new ATOM 0 HG2 PRO A 82 12.464 -6.368 8.797 1.00 0.00 H new ATOM 0 HG3 PRO A 82 13.065 -7.933 9.306 1.00 0.00 H new ATOM 0 HD2 PRO A 82 13.165 -7.186 6.708 1.00 0.00 H new ATOM 0 HD3 PRO A 82 12.881 -8.858 7.149 1.00 0.00 H new ATOM 996 N LEU A 83 8.433 -6.235 8.748 1.00 0.00 N ATOM 997 CA LEU A 83 7.639 -5.019 8.869 1.00 0.00 C ATOM 998 C LEU A 83 8.494 -3.854 9.353 1.00 0.00 C ATOM 999 O LEU A 83 8.267 -2.707 8.973 1.00 0.00 O ATOM 1000 CB LEU A 83 6.466 -5.237 9.827 1.00 0.00 C ATOM 1001 CG LEU A 83 5.587 -4.007 10.062 1.00 0.00 C ATOM 1002 CD1 LEU A 83 5.183 -3.379 8.738 1.00 0.00 C ATOM 1003 CD2 LEU A 83 4.358 -4.379 10.877 1.00 0.00 C ATOM 0 H LEU A 83 8.218 -6.951 9.442 1.00 0.00 H new ATOM 0 HA LEU A 83 7.249 -4.775 7.881 1.00 0.00 H new ATOM 0 HB2 LEU A 83 5.843 -6.042 9.437 1.00 0.00 H new ATOM 0 HB3 LEU A 83 6.858 -5.574 10.787 1.00 0.00 H new ATOM 0 HG LEU A 83 6.163 -3.274 10.626 1.00 0.00 H new ATOM 0 HD11 LEU A 83 4.558 -2.506 8.925 1.00 0.00 H new ATOM 0 HD12 LEU A 83 6.076 -3.076 8.192 1.00 0.00 H new ATOM 0 HD13 LEU A 83 4.625 -4.105 8.147 1.00 0.00 H new ATOM 0 HD21 LEU A 83 3.744 -3.492 11.035 1.00 0.00 H new ATOM 0 HD22 LEU A 83 3.779 -5.130 10.340 1.00 0.00 H new ATOM 0 HD23 LEU A 83 4.669 -4.781 11.841 1.00 0.00 H new ATOM 1015 N SER A 84 9.479 -4.154 10.193 1.00 0.00 N ATOM 1016 CA SER A 84 10.367 -3.126 10.727 1.00 0.00 C ATOM 1017 C SER A 84 10.996 -2.313 9.599 1.00 0.00 C ATOM 1018 O SER A 84 11.046 -1.084 9.657 1.00 0.00 O ATOM 1019 CB SER A 84 11.462 -3.763 11.584 1.00 0.00 C ATOM 1020 OG SER A 84 10.959 -4.864 12.321 1.00 0.00 O ATOM 0 H SER A 84 9.683 -5.099 10.519 1.00 0.00 H new ATOM 0 HA SER A 84 9.774 -2.455 11.348 1.00 0.00 H new ATOM 0 HB2 SER A 84 12.282 -4.093 10.946 1.00 0.00 H new ATOM 0 HB3 SER A 84 11.871 -3.020 12.269 1.00 0.00 H new ATOM 0 HG SER A 84 11.679 -5.254 12.859 1.00 0.00 H new ATOM 1026 N THR A 85 11.471 -3.009 8.572 1.00 0.00 N ATOM 1027 CA THR A 85 12.094 -2.355 7.428 1.00 0.00 C ATOM 1028 C THR A 85 11.072 -1.544 6.639 1.00 0.00 C ATOM 1029 O THR A 85 11.293 -0.372 6.343 1.00 0.00 O ATOM 1030 CB THR A 85 12.752 -3.389 6.519 1.00 0.00 C ATOM 1031 OG1 THR A 85 13.490 -4.329 7.279 1.00 0.00 O ATOM 1032 CG2 THR A 85 13.692 -2.781 5.502 1.00 0.00 C ATOM 0 H THR A 85 11.436 -4.026 8.509 1.00 0.00 H new ATOM 0 HA THR A 85 12.858 -1.674 7.804 1.00 0.00 H new ATOM 0 HB THR A 85 11.930 -3.869 5.988 1.00 0.00 H new ATOM 0 HG1 THR A 85 13.902 -4.984 6.678 1.00 0.00 H new ATOM 0 HG21 THR A 85 14.125 -3.571 4.889 1.00 0.00 H new ATOM 0 HG22 THR A 85 13.141 -2.089 4.866 1.00 0.00 H new ATOM 0 HG23 THR A 85 14.488 -2.244 6.018 1.00 0.00 H new ATOM 1040 N CYS A 86 9.952 -2.177 6.304 1.00 0.00 N ATOM 1041 CA CYS A 86 8.891 -1.516 5.546 1.00 0.00 C ATOM 1042 C CYS A 86 8.408 -0.260 6.263 1.00 0.00 C ATOM 1043 O CYS A 86 8.217 0.783 5.639 1.00 0.00 O ATOM 1044 CB CYS A 86 7.724 -2.480 5.326 1.00 0.00 C ATOM 1045 SG CYS A 86 8.221 -4.116 4.731 1.00 0.00 S ATOM 0 H CYS A 86 9.754 -3.148 6.545 1.00 0.00 H new ATOM 0 HA CYS A 86 9.296 -1.220 4.578 1.00 0.00 H new ATOM 0 HB2 CYS A 86 7.180 -2.596 6.264 1.00 0.00 H new ATOM 0 HB3 CYS A 86 7.032 -2.039 4.609 1.00 0.00 H new ATOM 0 HG CYS A 86 8.679 -4.818 5.724 1.00 0.00 H new ATOM 1051 N GLN A 87 8.223 -0.359 7.574 1.00 0.00 N ATOM 1052 CA GLN A 87 7.774 0.780 8.366 1.00 0.00 C ATOM 1053 C GLN A 87 8.762 1.936 8.245 1.00 0.00 C ATOM 1054 O GLN A 87 8.372 3.083 8.041 1.00 0.00 O ATOM 1055 CB GLN A 87 7.617 0.383 9.834 1.00 0.00 C ATOM 1056 CG GLN A 87 6.475 -0.586 10.085 1.00 0.00 C ATOM 1057 CD GLN A 87 5.114 0.065 9.943 1.00 0.00 C ATOM 1058 OE1 GLN A 87 4.662 0.223 8.703 1.00 0.00 O flip ATOM 1059 NE2 GLN A 87 4.477 0.424 10.932 1.00 0.00 N flip ATOM 0 H GLN A 87 8.376 -1.213 8.110 1.00 0.00 H new ATOM 0 HA GLN A 87 6.806 1.101 7.983 1.00 0.00 H new ATOM 0 HB2 GLN A 87 8.547 -0.067 10.181 1.00 0.00 H new ATOM 0 HB3 GLN A 87 7.457 1.282 10.429 1.00 0.00 H new ATOM 0 HG2 GLN A 87 6.550 -1.418 9.385 1.00 0.00 H new ATOM 0 HG3 GLN A 87 6.571 -1.003 11.088 1.00 0.00 H new ATOM 0 HE21 GLN A 87 4.863 0.283 11.866 1.00 0.00 H new ATOM 0 HE22 GLN A 87 3.563 0.863 10.818 1.00 0.00 H new ATOM 1068 N SER A 88 10.045 1.616 8.375 1.00 0.00 N ATOM 1069 CA SER A 88 11.096 2.617 8.284 1.00 0.00 C ATOM 1070 C SER A 88 11.102 3.291 6.916 1.00 0.00 C ATOM 1071 O SER A 88 11.453 4.464 6.796 1.00 0.00 O ATOM 1072 CB SER A 88 12.461 1.981 8.560 1.00 0.00 C ATOM 1073 OG SER A 88 12.541 1.503 9.892 1.00 0.00 O ATOM 0 H SER A 88 10.381 0.668 8.544 1.00 0.00 H new ATOM 0 HA SER A 88 10.897 3.379 9.037 1.00 0.00 H new ATOM 0 HB2 SER A 88 12.630 1.159 7.865 1.00 0.00 H new ATOM 0 HB3 SER A 88 13.249 2.713 8.385 1.00 0.00 H new ATOM 0 HG SER A 88 12.079 0.641 9.959 1.00 0.00 H new ATOM 1079 N ILE A 89 10.704 2.547 5.888 1.00 0.00 N ATOM 1080 CA ILE A 89 10.658 3.082 4.542 1.00 0.00 C ATOM 1081 C ILE A 89 9.568 4.136 4.442 1.00 0.00 C ATOM 1082 O ILE A 89 9.790 5.223 3.913 1.00 0.00 O ATOM 1083 CB ILE A 89 10.406 1.962 3.510 1.00 0.00 C ATOM 1084 CG1 ILE A 89 11.576 0.975 3.520 1.00 0.00 C ATOM 1085 CG2 ILE A 89 10.204 2.544 2.120 1.00 0.00 C ATOM 1086 CD1 ILE A 89 11.516 -0.062 2.419 1.00 0.00 C ATOM 0 H ILE A 89 10.410 1.573 5.967 1.00 0.00 H new ATOM 0 HA ILE A 89 11.623 3.538 4.321 1.00 0.00 H new ATOM 0 HB ILE A 89 9.495 1.430 3.784 1.00 0.00 H new ATOM 0 HG12 ILE A 89 12.509 1.532 3.430 1.00 0.00 H new ATOM 0 HG13 ILE A 89 11.600 0.466 4.484 1.00 0.00 H new ATOM 0 HG21 ILE A 89 10.028 1.736 1.409 1.00 0.00 H new ATOM 0 HG22 ILE A 89 9.344 3.214 2.128 1.00 0.00 H new ATOM 0 HG23 ILE A 89 11.094 3.099 1.825 1.00 0.00 H new ATOM 0 HD11 ILE A 89 12.379 -0.723 2.494 1.00 0.00 H new ATOM 0 HD12 ILE A 89 10.601 -0.647 2.519 1.00 0.00 H new ATOM 0 HD13 ILE A 89 11.524 0.436 1.449 1.00 0.00 H new ATOM 1098 N ILE A 90 8.397 3.815 4.977 1.00 0.00 N ATOM 1099 CA ILE A 90 7.280 4.744 4.965 1.00 0.00 C ATOM 1100 C ILE A 90 7.611 5.982 5.786 1.00 0.00 C ATOM 1101 O ILE A 90 7.234 7.097 5.428 1.00 0.00 O ATOM 1102 CB ILE A 90 6.002 4.096 5.518 1.00 0.00 C ATOM 1103 CG1 ILE A 90 5.788 2.736 4.845 1.00 0.00 C ATOM 1104 CG2 ILE A 90 4.810 5.019 5.303 1.00 0.00 C ATOM 1105 CD1 ILE A 90 4.375 2.204 4.946 1.00 0.00 C ATOM 0 H ILE A 90 8.199 2.920 5.423 1.00 0.00 H new ATOM 0 HA ILE A 90 7.104 5.027 3.927 1.00 0.00 H new ATOM 0 HB ILE A 90 6.105 3.936 6.591 1.00 0.00 H new ATOM 0 HG12 ILE A 90 6.058 2.819 3.792 1.00 0.00 H new ATOM 0 HG13 ILE A 90 6.469 2.012 5.292 1.00 0.00 H new ATOM 0 HG21 ILE A 90 3.910 4.549 5.699 1.00 0.00 H new ATOM 0 HG22 ILE A 90 4.983 5.963 5.819 1.00 0.00 H new ATOM 0 HG23 ILE A 90 4.682 5.206 4.237 1.00 0.00 H new ATOM 0 HD11 ILE A 90 4.313 1.239 4.444 1.00 0.00 H new ATOM 0 HD12 ILE A 90 4.105 2.085 5.995 1.00 0.00 H new ATOM 0 HD13 ILE A 90 3.688 2.905 4.472 1.00 0.00 H new ATOM 1117 N LYS A 91 8.332 5.776 6.885 1.00 0.00 N ATOM 1118 CA LYS A 91 8.730 6.879 7.748 1.00 0.00 C ATOM 1119 C LYS A 91 9.803 7.713 7.058 1.00 0.00 C ATOM 1120 O LYS A 91 9.830 8.937 7.182 1.00 0.00 O ATOM 1121 CB LYS A 91 9.247 6.352 9.088 1.00 0.00 C ATOM 1122 CG LYS A 91 8.257 6.521 10.230 1.00 0.00 C ATOM 1123 CD LYS A 91 7.815 5.180 10.793 1.00 0.00 C ATOM 1124 CE LYS A 91 6.697 4.566 9.964 1.00 0.00 C ATOM 1125 NZ LYS A 91 5.397 4.576 10.690 1.00 0.00 N ATOM 0 H LYS A 91 8.650 4.858 7.196 1.00 0.00 H new ATOM 0 HA LYS A 91 7.860 7.507 7.940 1.00 0.00 H new ATOM 0 HB2 LYS A 91 9.492 5.295 8.983 1.00 0.00 H new ATOM 0 HB3 LYS A 91 10.172 6.870 9.340 1.00 0.00 H new ATOM 0 HG2 LYS A 91 8.713 7.116 11.022 1.00 0.00 H new ATOM 0 HG3 LYS A 91 7.386 7.073 9.878 1.00 0.00 H new ATOM 0 HD2 LYS A 91 8.665 4.498 10.820 1.00 0.00 H new ATOM 0 HD3 LYS A 91 7.477 5.310 11.821 1.00 0.00 H new ATOM 0 HE2 LYS A 91 6.595 5.116 9.029 1.00 0.00 H new ATOM 0 HE3 LYS A 91 6.959 3.541 9.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 4.662 4.149 10.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 5.487 4.030 11.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 5.133 5.556 10.916 1.00 0.00 H new ATOM 1139 N GLY A 92 10.673 7.035 6.316 1.00 0.00 N ATOM 1140 CA GLY A 92 11.728 7.722 5.595 1.00 0.00 C ATOM 1141 C GLY A 92 11.194 8.492 4.402 1.00 0.00 C ATOM 1142 O GLY A 92 11.911 9.286 3.796 1.00 0.00 O ATOM 0 H GLY A 92 10.666 6.021 6.201 1.00 0.00 H new ATOM 0 HA2 GLY A 92 12.240 8.408 6.269 1.00 0.00 H new ATOM 0 HA3 GLY A 92 12.467 6.996 5.256 1.00 0.00 H new ATOM 1146 N LEU A 93 9.923 8.261 4.072 1.00 0.00 N ATOM 1147 CA LEU A 93 9.283 8.941 2.953 1.00 0.00 C ATOM 1148 C LEU A 93 8.575 10.207 3.429 1.00 0.00 C ATOM 1149 O LEU A 93 7.555 10.607 2.870 1.00 0.00 O ATOM 1150 CB LEU A 93 8.272 8.012 2.276 1.00 0.00 C ATOM 1151 CG LEU A 93 8.867 6.773 1.602 1.00 0.00 C ATOM 1152 CD1 LEU A 93 7.791 5.718 1.382 1.00 0.00 C ATOM 1153 CD2 LEU A 93 9.521 7.152 0.283 1.00 0.00 C ATOM 0 H LEU A 93 9.318 7.606 4.567 1.00 0.00 H new ATOM 0 HA LEU A 93 10.055 9.216 2.235 1.00 0.00 H new ATOM 0 HB2 LEU A 93 7.547 7.686 3.022 1.00 0.00 H new ATOM 0 HB3 LEU A 93 7.723 8.584 1.527 1.00 0.00 H new ATOM 0 HG LEU A 93 9.630 6.353 2.258 1.00 0.00 H new ATOM 0 HD11 LEU A 93 8.231 4.844 0.902 1.00 0.00 H new ATOM 0 HD12 LEU A 93 7.364 5.428 2.342 1.00 0.00 H new ATOM 0 HD13 LEU A 93 7.007 6.126 0.744 1.00 0.00 H new ATOM 0 HD21 LEU A 93 9.940 6.261 -0.185 1.00 0.00 H new ATOM 0 HD22 LEU A 93 8.776 7.593 -0.379 1.00 0.00 H new ATOM 0 HD23 LEU A 93 10.317 7.874 0.466 1.00 0.00 H new ATOM 1165 N LYS A 94 9.117 10.824 4.474 1.00 0.00 N ATOM 1166 CA LYS A 94 8.540 12.028 5.037 1.00 0.00 C ATOM 1167 C LYS A 94 9.037 13.278 4.321 1.00 0.00 C ATOM 1168 O LYS A 94 8.488 14.363 4.508 1.00 0.00 O ATOM 1169 CB LYS A 94 8.869 12.122 6.528 1.00 0.00 C ATOM 1170 CG LYS A 94 7.809 12.847 7.341 1.00 0.00 C ATOM 1171 CD LYS A 94 8.208 14.287 7.620 1.00 0.00 C ATOM 1172 CE LYS A 94 9.254 14.371 8.719 1.00 0.00 C ATOM 1173 NZ LYS A 94 9.416 15.763 9.225 1.00 0.00 N ATOM 0 H LYS A 94 9.961 10.503 4.947 1.00 0.00 H new ATOM 0 HA LYS A 94 7.460 11.970 4.903 1.00 0.00 H new ATOM 0 HB2 LYS A 94 8.996 11.116 6.928 1.00 0.00 H new ATOM 0 HB3 LYS A 94 9.823 12.636 6.649 1.00 0.00 H new ATOM 0 HG2 LYS A 94 6.861 12.829 6.803 1.00 0.00 H new ATOM 0 HG3 LYS A 94 7.651 12.323 8.284 1.00 0.00 H new ATOM 0 HD2 LYS A 94 8.598 14.741 6.709 1.00 0.00 H new ATOM 0 HD3 LYS A 94 7.327 14.860 7.910 1.00 0.00 H new ATOM 0 HE2 LYS A 94 8.969 13.716 9.542 1.00 0.00 H new ATOM 0 HE3 LYS A 94 10.210 14.009 8.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 10.138 15.779 9.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 9.712 16.384 8.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 8.511 16.100 9.610 1.00 0.00 H new ATOM 1187 N ASN A 95 10.079 13.135 3.507 1.00 0.00 N ATOM 1188 CA ASN A 95 10.624 14.277 2.787 1.00 0.00 C ATOM 1189 C ASN A 95 11.107 13.887 1.391 1.00 0.00 C ATOM 1190 O ASN A 95 12.272 14.086 1.048 1.00 0.00 O ATOM 1191 CB ASN A 95 11.772 14.904 3.582 1.00 0.00 C ATOM 1192 CG ASN A 95 11.289 15.609 4.834 1.00 0.00 C ATOM 1193 OD1 ASN A 95 11.032 16.815 4.822 1.00 0.00 O ATOM 1194 ND2 ASN A 95 11.165 14.863 5.925 1.00 0.00 N ATOM 0 H ASN A 95 10.556 12.251 3.332 1.00 0.00 H new ATOM 0 HA ASN A 95 9.823 15.007 2.671 1.00 0.00 H new ATOM 0 HB2 ASN A 95 12.486 14.128 3.858 1.00 0.00 H new ATOM 0 HB3 ASN A 95 12.303 15.615 2.949 1.00 0.00 H new ATOM 0 HD21 ASN A 95 10.846 15.284 6.797 1.00 0.00 H new ATOM 0 HD22 ASN A 95 11.388 13.868 5.891 1.00 0.00 H new ATOM 1201 N GLN A 96 10.201 13.344 0.588 1.00 0.00 N ATOM 1202 CA GLN A 96 10.531 12.939 -0.777 1.00 0.00 C ATOM 1203 C GLN A 96 9.708 13.734 -1.781 1.00 0.00 C ATOM 1204 O GLN A 96 10.197 14.101 -2.851 1.00 0.00 O ATOM 1205 CB GLN A 96 10.279 11.442 -0.990 1.00 0.00 C ATOM 1206 CG GLN A 96 10.428 10.596 0.264 1.00 0.00 C ATOM 1207 CD GLN A 96 11.844 10.087 0.459 1.00 0.00 C ATOM 1208 OE1 GLN A 96 12.197 9.005 -0.008 1.00 0.00 O ATOM 1209 NE2 GLN A 96 12.663 10.868 1.156 1.00 0.00 N ATOM 0 H GLN A 96 9.232 13.173 0.856 1.00 0.00 H new ATOM 0 HA GLN A 96 11.591 13.141 -0.931 1.00 0.00 H new ATOM 0 HB2 GLN A 96 9.273 11.308 -1.387 1.00 0.00 H new ATOM 0 HB3 GLN A 96 10.971 11.073 -1.747 1.00 0.00 H new ATOM 0 HG2 GLN A 96 10.135 11.186 1.133 1.00 0.00 H new ATOM 0 HG3 GLN A 96 9.745 9.748 0.209 1.00 0.00 H new ATOM 0 HE21 GLN A 96 12.328 11.758 1.525 1.00 0.00 H new ATOM 0 HE22 GLN A 96 13.627 10.577 1.322 1.00 0.00 H new ATOM 1218 N SER A 97 8.450 13.989 -1.426 1.00 0.00 N ATOM 1219 CA SER A 97 7.532 14.734 -2.284 1.00 0.00 C ATOM 1220 C SER A 97 6.953 13.852 -3.391 1.00 0.00 C ATOM 1221 O SER A 97 6.088 14.289 -4.149 1.00 0.00 O ATOM 1222 CB SER A 97 8.231 15.954 -2.898 1.00 0.00 C ATOM 1223 OG SER A 97 7.457 17.128 -2.721 1.00 0.00 O ATOM 0 H SER A 97 8.041 13.687 -0.542 1.00 0.00 H new ATOM 0 HA SER A 97 6.708 15.075 -1.657 1.00 0.00 H new ATOM 0 HB2 SER A 97 9.210 16.087 -2.437 1.00 0.00 H new ATOM 0 HB3 SER A 97 8.400 15.783 -3.961 1.00 0.00 H new ATOM 0 HG SER A 97 6.508 16.916 -2.846 1.00 0.00 H new ATOM 1229 N ARG A 98 7.422 12.608 -3.478 1.00 0.00 N ATOM 1230 CA ARG A 98 6.937 11.677 -4.493 1.00 0.00 C ATOM 1231 C ARG A 98 7.262 10.237 -4.099 1.00 0.00 C ATOM 1232 O ARG A 98 8.330 9.965 -3.549 1.00 0.00 O ATOM 1233 CB ARG A 98 7.556 12.002 -5.857 1.00 0.00 C ATOM 1234 CG ARG A 98 6.572 12.585 -6.858 1.00 0.00 C ATOM 1235 CD ARG A 98 7.276 13.445 -7.894 1.00 0.00 C ATOM 1236 NE ARG A 98 7.229 14.865 -7.553 1.00 0.00 N ATOM 1237 CZ ARG A 98 7.427 15.845 -8.431 1.00 0.00 C ATOM 1238 NH1 ARG A 98 7.683 15.566 -9.703 1.00 0.00 N ATOM 1239 NH2 ARG A 98 7.367 17.110 -8.036 1.00 0.00 N ATOM 0 H ARG A 98 8.136 12.223 -2.859 1.00 0.00 H new ATOM 0 HA ARG A 98 5.855 11.783 -4.565 1.00 0.00 H new ATOM 0 HB2 ARG A 98 8.375 12.707 -5.714 1.00 0.00 H new ATOM 0 HB3 ARG A 98 7.988 11.093 -6.275 1.00 0.00 H new ATOM 0 HG2 ARG A 98 6.037 11.777 -7.357 1.00 0.00 H new ATOM 0 HG3 ARG A 98 5.828 13.183 -6.332 1.00 0.00 H new ATOM 0 HD2 ARG A 98 8.315 13.128 -7.982 1.00 0.00 H new ATOM 0 HD3 ARG A 98 6.812 13.291 -8.868 1.00 0.00 H new ATOM 0 HE ARG A 98 7.033 15.120 -6.585 1.00 0.00 H new ATOM 0 HH11 ARG A 98 7.729 14.595 -10.013 1.00 0.00 H new ATOM 0 HH12 ARG A 98 7.834 16.322 -10.371 1.00 0.00 H new ATOM 0 HH21 ARG A 98 7.169 17.331 -7.060 1.00 0.00 H new ATOM 0 HH22 ARG A 98 7.519 17.862 -8.708 1.00 0.00 H new ATOM 1253 N VAL A 99 6.339 9.320 -4.374 1.00 0.00 N ATOM 1254 CA VAL A 99 6.539 7.915 -4.034 1.00 0.00 C ATOM 1255 C VAL A 99 6.077 6.988 -5.153 1.00 0.00 C ATOM 1256 O VAL A 99 4.880 6.780 -5.349 1.00 0.00 O ATOM 1257 CB VAL A 99 5.803 7.540 -2.735 1.00 0.00 C ATOM 1258 CG1 VAL A 99 6.289 6.195 -2.218 1.00 0.00 C ATOM 1259 CG2 VAL A 99 5.998 8.621 -1.679 1.00 0.00 C ATOM 0 H VAL A 99 5.449 9.523 -4.829 1.00 0.00 H new ATOM 0 HA VAL A 99 7.612 7.785 -3.890 1.00 0.00 H new ATOM 0 HB VAL A 99 4.738 7.461 -2.953 1.00 0.00 H new ATOM 0 HG11 VAL A 99 5.758 5.945 -1.299 1.00 0.00 H new ATOM 0 HG12 VAL A 99 6.099 5.427 -2.967 1.00 0.00 H new ATOM 0 HG13 VAL A 99 7.359 6.248 -2.016 1.00 0.00 H new ATOM 0 HG21 VAL A 99 5.471 8.339 -0.768 1.00 0.00 H new ATOM 0 HG22 VAL A 99 7.061 8.732 -1.464 1.00 0.00 H new ATOM 0 HG23 VAL A 99 5.602 9.567 -2.049 1.00 0.00 H new ATOM 1269 N LYS A 100 7.040 6.419 -5.873 1.00 0.00 N ATOM 1270 CA LYS A 100 6.746 5.493 -6.965 1.00 0.00 C ATOM 1271 C LYS A 100 6.764 4.066 -6.444 1.00 0.00 C ATOM 1272 O LYS A 100 7.709 3.317 -6.687 1.00 0.00 O ATOM 1273 CB LYS A 100 7.772 5.640 -8.090 1.00 0.00 C ATOM 1274 CG LYS A 100 8.131 7.081 -8.407 1.00 0.00 C ATOM 1275 CD LYS A 100 7.861 7.418 -9.867 1.00 0.00 C ATOM 1276 CE LYS A 100 6.428 7.097 -10.263 1.00 0.00 C ATOM 1277 NZ LYS A 100 6.362 6.341 -11.543 1.00 0.00 N ATOM 0 H LYS A 100 8.035 6.583 -5.720 1.00 0.00 H new ATOM 0 HA LYS A 100 5.758 5.727 -7.361 1.00 0.00 H new ATOM 0 HB2 LYS A 100 8.679 5.101 -7.815 1.00 0.00 H new ATOM 0 HB3 LYS A 100 7.381 5.166 -8.990 1.00 0.00 H new ATOM 0 HG2 LYS A 100 7.556 7.749 -7.766 1.00 0.00 H new ATOM 0 HG3 LYS A 100 9.184 7.252 -8.182 1.00 0.00 H new ATOM 0 HD2 LYS A 100 8.057 8.476 -10.038 1.00 0.00 H new ATOM 0 HD3 LYS A 100 8.548 6.859 -10.502 1.00 0.00 H new ATOM 0 HE2 LYS A 100 5.955 6.514 -9.473 1.00 0.00 H new ATOM 0 HE3 LYS A 100 5.862 8.023 -10.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 100 5.369 6.142 -11.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 100 6.791 6.907 -12.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 100 6.881 5.445 -11.444 1.00 0.00 H new ATOM 1291 N LEU A 101 5.726 3.702 -5.711 1.00 0.00 N ATOM 1292 CA LEU A 101 5.638 2.370 -5.133 1.00 0.00 C ATOM 1293 C LEU A 101 4.645 1.494 -5.888 1.00 0.00 C ATOM 1294 O LEU A 101 3.472 1.840 -6.040 1.00 0.00 O ATOM 1295 CB LEU A 101 5.275 2.462 -3.648 1.00 0.00 C ATOM 1296 CG LEU A 101 3.884 2.994 -3.346 1.00 0.00 C ATOM 1297 CD1 LEU A 101 3.493 2.669 -1.913 1.00 0.00 C ATOM 1298 CD2 LEU A 101 3.812 4.496 -3.594 1.00 0.00 C ATOM 0 H LEU A 101 4.933 4.308 -5.502 1.00 0.00 H new ATOM 0 HA LEU A 101 6.616 1.896 -5.224 1.00 0.00 H new ATOM 0 HB2 LEU A 101 5.369 1.470 -3.207 1.00 0.00 H new ATOM 0 HB3 LEU A 101 6.005 3.102 -3.152 1.00 0.00 H new ATOM 0 HG LEU A 101 3.178 2.506 -4.018 1.00 0.00 H new ATOM 0 HD11 LEU A 101 2.494 3.056 -1.712 1.00 0.00 H new ATOM 0 HD12 LEU A 101 3.499 1.588 -1.770 1.00 0.00 H new ATOM 0 HD13 LEU A 101 4.205 3.129 -1.228 1.00 0.00 H new ATOM 0 HD21 LEU A 101 2.807 4.854 -3.371 1.00 0.00 H new ATOM 0 HD22 LEU A 101 4.530 5.006 -2.951 1.00 0.00 H new ATOM 0 HD23 LEU A 101 4.048 4.704 -4.638 1.00 0.00 H new ATOM 1310 N ASN A 102 5.133 0.351 -6.363 1.00 0.00 N ATOM 1311 CA ASN A 102 4.303 -0.591 -7.101 1.00 0.00 C ATOM 1312 C ASN A 102 3.625 -1.558 -6.142 1.00 0.00 C ATOM 1313 O ASN A 102 4.289 -2.336 -5.459 1.00 0.00 O ATOM 1314 CB ASN A 102 5.149 -1.367 -8.115 1.00 0.00 C ATOM 1315 CG ASN A 102 5.117 -0.739 -9.494 1.00 0.00 C ATOM 1316 OD1 ASN A 102 6.118 -0.196 -9.964 1.00 0.00 O ATOM 1317 ND2 ASN A 102 3.966 -0.811 -10.152 1.00 0.00 N ATOM 0 H ASN A 102 6.103 0.056 -6.248 1.00 0.00 H new ATOM 0 HA ASN A 102 3.538 -0.031 -7.638 1.00 0.00 H new ATOM 0 HB2 ASN A 102 6.180 -1.414 -7.764 1.00 0.00 H new ATOM 0 HB3 ASN A 102 4.786 -2.393 -8.177 1.00 0.00 H new ATOM 0 HD21 ASN A 102 3.886 -0.407 -11.085 1.00 0.00 H new ATOM 0 HD22 ASN A 102 3.162 -1.270 -9.724 1.00 0.00 H new ATOM 1324 N ILE A 103 2.303 -1.497 -6.084 1.00 0.00 N ATOM 1325 CA ILE A 103 1.545 -2.364 -5.196 1.00 0.00 C ATOM 1326 C ILE A 103 0.703 -3.366 -5.976 1.00 0.00 C ATOM 1327 O ILE A 103 0.631 -3.308 -7.203 1.00 0.00 O ATOM 1328 CB ILE A 103 0.635 -1.541 -4.261 1.00 0.00 C ATOM 1329 CG1 ILE A 103 -0.485 -0.863 -5.049 1.00 0.00 C ATOM 1330 CG2 ILE A 103 1.451 -0.503 -3.514 1.00 0.00 C ATOM 1331 CD1 ILE A 103 -1.851 -1.111 -4.461 1.00 0.00 C ATOM 0 H ILE A 103 1.735 -0.858 -6.640 1.00 0.00 H new ATOM 0 HA ILE A 103 2.269 -2.914 -4.594 1.00 0.00 H new ATOM 0 HB ILE A 103 0.183 -2.222 -3.540 1.00 0.00 H new ATOM 0 HG12 ILE A 103 -0.299 0.211 -5.083 1.00 0.00 H new ATOM 0 HG13 ILE A 103 -0.467 -1.223 -6.078 1.00 0.00 H new ATOM 0 HG21 ILE A 103 0.797 0.071 -2.858 1.00 0.00 H new ATOM 0 HG22 ILE A 103 2.216 -1.001 -2.918 1.00 0.00 H new ATOM 0 HG23 ILE A 103 1.928 0.168 -4.228 1.00 0.00 H new ATOM 0 HD11 ILE A 103 -2.604 -0.604 -5.064 1.00 0.00 H new ATOM 0 HD12 ILE A 103 -2.054 -2.182 -4.451 1.00 0.00 H new ATOM 0 HD13 ILE A 103 -1.884 -0.726 -3.442 1.00 0.00 H new ATOM 1343 N VAL A 104 0.068 -4.283 -5.255 1.00 0.00 N ATOM 1344 CA VAL A 104 -0.769 -5.300 -5.875 1.00 0.00 C ATOM 1345 C VAL A 104 -2.215 -5.178 -5.411 1.00 0.00 C ATOM 1346 O VAL A 104 -2.506 -5.252 -4.214 1.00 0.00 O ATOM 1347 CB VAL A 104 -0.259 -6.719 -5.560 1.00 0.00 C ATOM 1348 CG1 VAL A 104 -0.950 -7.745 -6.442 1.00 0.00 C ATOM 1349 CG2 VAL A 104 1.252 -6.795 -5.729 1.00 0.00 C ATOM 0 H VAL A 104 0.118 -4.342 -4.238 1.00 0.00 H new ATOM 0 HA VAL A 104 -0.719 -5.136 -6.951 1.00 0.00 H new ATOM 0 HB VAL A 104 -0.499 -6.946 -4.521 1.00 0.00 H new ATOM 0 HG11 VAL A 104 -0.576 -8.741 -6.204 1.00 0.00 H new ATOM 0 HG12 VAL A 104 -2.025 -7.710 -6.267 1.00 0.00 H new ATOM 0 HG13 VAL A 104 -0.745 -7.521 -7.489 1.00 0.00 H new ATOM 0 HG21 VAL A 104 1.593 -7.805 -5.502 1.00 0.00 H new ATOM 0 HG22 VAL A 104 1.516 -6.545 -6.757 1.00 0.00 H new ATOM 0 HG23 VAL A 104 1.730 -6.089 -5.050 1.00 0.00 H new