USER MOD reduce.3.24.130724 H: found=0, std=0, add=561, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 567 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 94 THR OG1 : rot 164:sc= -3.32! USER MOD Set 1.2: A 98 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.00595) USER MOD Single : A 29 GLN : amide:sc= -1.03! C(o=-1!,f=-8.5!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.109 K(o=-0.11,f=-3.5!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot -25:sc= 0.526 USER MOD Single : A 43 ASN : amide:sc= -0.232 X(o=-0.23,f=-0.16) USER MOD Single : A 44 LYS NZ :NH3+ -170:sc= -36.3! (180deg=-36.5!) USER MOD Single : A 45 THR OG1 : rot -36:sc= 0.211 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= -0.136 X(o=-0.14,f=-0.18) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= -5.86! (180deg=-5.86!) USER MOD Single : A 57 MET CE :methyl 157:sc= -3.26! (180deg=-6.32!) USER MOD Single : A 65 LYS NZ :NH3+ -142:sc= 0.486 (180deg=-1.05!) USER MOD Single : A 66 LYS NZ :NH3+ -141:sc= -7.38! (180deg=-7.79!) USER MOD Single : A 73 MET CE :methyl -125:sc= -1.16! (180deg=-2.95!) USER MOD Single : A 74 ASN :FLIP amide:sc= 0 F(o=-1.3!,f=0) USER MOD Single : A 76 TYR OH : rot -3:sc= 0.088 USER MOD Single : A 83 TYR OH : rot 180:sc= 0 USER MOD Single : A 93 MET CE :methyl 140:sc= -0.382 (180deg=-1.88!) USER MOD Single : A 96 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0217) USER MOD Single : A 99 ASN : amide:sc= -0.281 X(o=-0.28,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 33 N GLU A 27 18.129 1.611 1.356 1.00 1.60 N ATOM 34 CA GLU A 27 17.560 2.745 0.730 1.00 1.43 C ATOM 35 C GLU A 27 17.200 2.474 -0.675 1.00 1.17 C ATOM 36 O GLU A 27 16.297 3.055 -1.184 1.00 0.98 O ATOM 37 CB GLU A 27 18.495 3.907 0.786 1.00 1.62 C ATOM 38 CG GLU A 27 18.836 4.316 2.029 1.00 1.85 C ATOM 39 CD GLU A 27 18.715 4.722 2.706 1.00 2.07 C ATOM 40 OE1 GLU A 27 18.509 5.400 2.595 1.00 2.28 O ATOM 41 OE2 GLU A 27 18.823 4.367 3.353 1.00 2.61 O ATOM 0 HA GLU A 27 16.649 2.985 1.278 1.00 1.43 H new ATOM 0 HB2 GLU A 27 19.405 3.646 0.245 1.00 1.62 H new ATOM 0 HB3 GLU A 27 18.039 4.745 0.258 1.00 1.62 H new ATOM 0 HG2 GLU A 27 18.993 3.332 2.472 1.00 1.85 H new ATOM 0 HG3 GLU A 27 19.820 4.718 1.789 1.00 1.85 H new ATOM 48 N GLU A 28 17.900 1.585 -1.295 1.00 1.25 N ATOM 49 CA GLU A 28 17.578 1.176 -2.611 1.00 1.16 C ATOM 50 C GLU A 28 16.182 0.611 -2.657 1.00 0.99 C ATOM 51 O GLU A 28 15.437 0.883 -3.559 1.00 0.86 O ATOM 52 CB GLU A 28 18.554 0.171 -3.087 1.00 1.42 C ATOM 53 CG GLU A 28 18.675 -0.982 -2.185 1.00 1.64 C ATOM 54 CD GLU A 28 19.517 -1.923 -2.641 1.00 2.11 C ATOM 55 OE1 GLU A 28 20.594 -1.761 -2.604 1.00 2.38 O ATOM 56 OE2 GLU A 28 19.110 -2.829 -3.037 1.00 2.32 O ATOM 0 H GLU A 28 18.716 1.121 -0.896 1.00 1.25 H new ATOM 0 HA GLU A 28 17.623 2.045 -3.267 1.00 1.16 H new ATOM 0 HB2 GLU A 28 18.256 -0.178 -4.076 1.00 1.42 H new ATOM 0 HB3 GLU A 28 19.530 0.644 -3.197 1.00 1.42 H new ATOM 0 HG2 GLU A 28 19.019 -0.638 -1.210 1.00 1.64 H new ATOM 0 HG3 GLU A 28 17.690 -1.425 -2.038 1.00 1.64 H new ATOM 63 N GLN A 29 15.836 -0.162 -1.660 1.00 1.04 N ATOM 64 CA GLN A 29 14.535 -0.741 -1.538 1.00 0.91 C ATOM 65 C GLN A 29 13.532 0.324 -1.297 1.00 0.66 C ATOM 66 O GLN A 29 12.444 0.287 -1.803 1.00 0.53 O ATOM 67 CB GLN A 29 14.512 -1.737 -0.408 1.00 1.06 C ATOM 68 CG GLN A 29 15.251 -2.500 -0.248 1.00 1.68 C ATOM 69 CD GLN A 29 14.727 -3.171 -0.500 1.00 2.36 C ATOM 70 OE1 GLN A 29 14.346 -3.235 -0.597 1.00 2.81 O ATOM 71 NE2 GLN A 29 14.708 -3.673 -0.607 1.00 3.01 N ATOM 0 H GLN A 29 16.468 -0.408 -0.898 1.00 1.04 H new ATOM 0 HA GLN A 29 14.290 -1.259 -2.465 1.00 0.91 H new ATOM 0 HB2 GLN A 29 14.483 -1.149 0.510 1.00 1.06 H new ATOM 0 HB3 GLN A 29 13.556 -2.256 -0.484 1.00 1.06 H new ATOM 0 HG2 GLN A 29 16.141 -2.384 -0.866 1.00 1.68 H new ATOM 0 HG3 GLN A 29 15.588 -2.573 0.786 1.00 1.68 H new ATOM 0 HE21 GLN A 29 15.552 -4.242 -0.538 1.00 3.01 H new ATOM 0 HE22 GLN A 29 13.826 -4.101 -0.889 1.00 3.01 H new ATOM 80 N LYS A 30 13.927 1.283 -0.532 1.00 0.72 N ATOM 81 CA LYS A 30 13.090 2.374 -0.217 1.00 0.72 C ATOM 82 C LYS A 30 12.823 3.201 -1.412 1.00 0.60 C ATOM 83 O LYS A 30 11.747 3.682 -1.574 1.00 0.62 O ATOM 84 CB LYS A 30 13.721 3.204 0.827 1.00 1.01 C ATOM 85 CG LYS A 30 13.764 2.882 1.930 1.00 1.30 C ATOM 86 CD LYS A 30 14.374 3.052 2.930 1.00 1.61 C ATOM 87 CE LYS A 30 14.184 4.252 3.524 1.00 1.72 C ATOM 88 NZ LYS A 30 14.908 4.432 4.599 1.00 2.16 N ATOM 0 H LYS A 30 14.853 1.326 -0.106 1.00 0.72 H new ATOM 0 HA LYS A 30 12.142 1.980 0.149 1.00 0.72 H new ATOM 0 HB2 LYS A 30 14.750 3.373 0.511 1.00 1.01 H new ATOM 0 HB3 LYS A 30 13.218 4.171 0.804 1.00 1.01 H new ATOM 0 HG2 LYS A 30 12.752 3.119 2.258 1.00 1.30 H new ATOM 0 HG3 LYS A 30 13.821 1.798 1.831 1.00 1.30 H new ATOM 0 HD2 LYS A 30 14.106 2.268 3.638 1.00 1.61 H new ATOM 0 HD3 LYS A 30 15.436 2.936 2.713 1.00 1.61 H new ATOM 0 HE2 LYS A 30 14.412 5.041 2.808 1.00 1.72 H new ATOM 0 HE3 LYS A 30 13.131 4.354 3.786 1.00 1.72 H new ATOM 0 HZ1 LYS A 30 14.709 5.371 4.998 1.00 2.16 H new ATOM 0 HZ2 LYS A 30 14.675 3.701 5.301 1.00 2.16 H new ATOM 0 HZ3 LYS A 30 15.916 4.367 4.353 1.00 2.16 H new ATOM 102 N GLN A 31 13.805 3.365 -2.242 1.00 0.61 N ATOM 103 CA GLN A 31 13.665 4.138 -3.426 1.00 0.68 C ATOM 104 C GLN A 31 12.534 3.617 -4.261 1.00 0.63 C ATOM 105 O GLN A 31 11.741 4.366 -4.757 1.00 0.76 O ATOM 106 CB GLN A 31 14.946 4.160 -4.215 1.00 0.79 C ATOM 107 CG GLN A 31 16.009 4.773 -3.669 1.00 0.97 C ATOM 108 CD GLN A 31 16.561 5.383 -4.105 1.00 1.75 C ATOM 109 OE1 GLN A 31 16.604 5.351 -4.612 1.00 2.30 O ATOM 110 NE2 GLN A 31 16.992 5.943 -3.913 1.00 2.43 N ATOM 0 H GLN A 31 14.732 2.961 -2.112 1.00 0.61 H new ATOM 0 HA GLN A 31 13.436 5.164 -3.136 1.00 0.68 H new ATOM 0 HB2 GLN A 31 15.227 3.128 -4.426 1.00 0.79 H new ATOM 0 HB3 GLN A 31 14.741 4.637 -5.173 1.00 0.79 H new ATOM 0 HG2 GLN A 31 15.634 5.289 -2.786 1.00 0.97 H new ATOM 0 HG3 GLN A 31 16.665 3.976 -3.318 1.00 0.97 H new ATOM 0 HE21 GLN A 31 17.076 6.209 -2.932 1.00 2.43 H new ATOM 0 HE22 GLN A 31 17.509 6.457 -4.627 1.00 2.43 H new ATOM 119 N GLU A 32 12.454 2.331 -4.391 1.00 0.54 N ATOM 120 CA GLU A 32 11.386 1.709 -5.126 1.00 0.63 C ATOM 121 C GLU A 32 10.052 1.939 -4.451 1.00 0.60 C ATOM 122 O GLU A 32 9.076 2.279 -5.092 1.00 0.67 O ATOM 123 CB GLU A 32 11.623 0.228 -5.249 1.00 0.73 C ATOM 124 CG GLU A 32 12.750 -0.172 -5.717 1.00 1.05 C ATOM 125 CD GLU A 32 12.743 -1.001 -6.236 1.00 1.81 C ATOM 126 OE1 GLU A 32 12.335 -1.625 -6.996 1.00 1.99 O ATOM 127 OE2 GLU A 32 13.139 -1.033 -5.886 1.00 2.64 O ATOM 0 H GLU A 32 13.126 1.676 -3.992 1.00 0.54 H new ATOM 0 HA GLU A 32 11.365 2.161 -6.117 1.00 0.63 H new ATOM 0 HB2 GLU A 32 11.499 -0.212 -4.259 1.00 0.73 H new ATOM 0 HB3 GLU A 32 10.836 -0.183 -5.881 1.00 0.73 H new ATOM 0 HG2 GLU A 32 13.156 0.619 -6.347 1.00 1.05 H new ATOM 0 HG3 GLU A 32 13.438 -0.300 -4.882 1.00 1.05 H new ATOM 134 N ILE A 33 10.032 1.761 -3.149 1.00 0.54 N ATOM 135 CA ILE A 33 8.821 1.873 -2.370 1.00 0.57 C ATOM 136 C ILE A 33 8.294 3.298 -2.344 1.00 0.60 C ATOM 137 O ILE A 33 7.119 3.529 -2.564 1.00 0.63 O ATOM 138 CB ILE A 33 9.054 1.364 -0.945 1.00 0.58 C ATOM 139 CG1 ILE A 33 9.403 -0.114 -0.978 1.00 0.64 C ATOM 140 CG2 ILE A 33 7.844 1.609 -0.072 1.00 0.60 C ATOM 141 CD1 ILE A 33 9.619 -0.715 0.369 1.00 0.71 C ATOM 0 H ILE A 33 10.860 1.533 -2.599 1.00 0.54 H new ATOM 0 HA ILE A 33 8.064 1.253 -2.850 1.00 0.57 H new ATOM 0 HB ILE A 33 9.888 1.916 -0.512 1.00 0.58 H new ATOM 0 HG12 ILE A 33 8.602 -0.655 -1.482 1.00 0.64 H new ATOM 0 HG13 ILE A 33 10.305 -0.251 -1.575 1.00 0.64 H new ATOM 0 HG21 ILE A 33 8.040 1.237 0.934 1.00 0.60 H new ATOM 0 HG22 ILE A 33 7.637 2.678 -0.029 1.00 0.60 H new ATOM 0 HG23 ILE A 33 6.982 1.089 -0.490 1.00 0.60 H new ATOM 0 HD11 ILE A 33 9.864 -1.772 0.261 1.00 0.71 H new ATOM 0 HD12 ILE A 33 10.440 -0.201 0.869 1.00 0.71 H new ATOM 0 HD13 ILE A 33 8.711 -0.612 0.963 1.00 0.71 H new ATOM 153 N LYS A 34 9.168 4.251 -2.102 1.00 0.63 N ATOM 154 CA LYS A 34 8.763 5.638 -2.016 1.00 0.70 C ATOM 155 C LYS A 34 8.391 6.183 -3.356 1.00 0.60 C ATOM 156 O LYS A 34 7.493 7.001 -3.470 1.00 0.64 O ATOM 157 CB LYS A 34 9.840 6.481 -1.454 1.00 0.83 C ATOM 158 CG LYS A 34 10.346 6.879 -0.885 1.00 1.03 C ATOM 159 CD LYS A 34 10.374 7.047 0.430 1.00 1.03 C ATOM 160 CE LYS A 34 11.594 6.492 0.811 1.00 1.37 C ATOM 161 NZ LYS A 34 12.133 7.035 1.805 1.00 1.74 N ATOM 0 H LYS A 34 10.165 4.091 -1.961 1.00 0.63 H new ATOM 0 HA LYS A 34 7.895 5.665 -1.357 1.00 0.70 H new ATOM 0 HB2 LYS A 34 10.651 5.998 -2.000 1.00 0.83 H new ATOM 0 HB3 LYS A 34 9.573 7.381 -2.009 1.00 0.83 H new ATOM 0 HG2 LYS A 34 11.325 6.446 -1.092 1.00 1.03 H new ATOM 0 HG3 LYS A 34 10.365 7.903 -1.257 1.00 1.03 H new ATOM 0 HD2 LYS A 34 10.313 8.101 0.700 1.00 1.03 H new ATOM 0 HD3 LYS A 34 9.537 6.545 0.915 1.00 1.03 H new ATOM 0 HE2 LYS A 34 11.443 5.435 1.030 1.00 1.37 H new ATOM 0 HE3 LYS A 34 12.282 6.548 -0.033 1.00 1.37 H new ATOM 0 HZ1 LYS A 34 13.033 6.558 2.016 1.00 1.74 H new ATOM 0 HZ2 LYS A 34 12.313 8.038 1.598 1.00 1.74 H new ATOM 0 HZ3 LYS A 34 11.501 6.959 2.627 1.00 1.74 H new ATOM 175 N GLU A 35 9.087 5.727 -4.367 1.00 0.56 N ATOM 176 CA GLU A 35 8.818 6.148 -5.713 1.00 0.62 C ATOM 177 C GLU A 35 7.433 5.709 -6.138 1.00 0.57 C ATOM 178 O GLU A 35 6.720 6.434 -6.816 1.00 0.63 O ATOM 179 CB GLU A 35 9.864 5.586 -6.624 1.00 0.75 C ATOM 180 CG GLU A 35 9.973 5.968 -7.807 1.00 1.08 C ATOM 181 CD GLU A 35 10.666 6.242 -8.533 1.00 1.33 C ATOM 182 OE1 GLU A 35 11.499 6.719 -8.412 1.00 1.66 O ATOM 183 OE2 GLU A 35 10.380 5.984 -9.233 1.00 1.84 O ATOM 0 H GLU A 35 9.851 5.057 -4.278 1.00 0.56 H new ATOM 0 HA GLU A 35 8.851 7.236 -5.768 1.00 0.62 H new ATOM 0 HB2 GLU A 35 10.828 5.760 -6.145 1.00 0.75 H new ATOM 0 HB3 GLU A 35 9.712 4.507 -6.652 1.00 0.75 H new ATOM 0 HG2 GLU A 35 9.432 5.178 -8.328 1.00 1.08 H new ATOM 0 HG3 GLU A 35 9.327 6.846 -7.799 1.00 1.08 H new ATOM 190 N ALA A 36 7.052 4.523 -5.714 1.00 0.50 N ATOM 191 CA ALA A 36 5.714 4.030 -5.945 1.00 0.50 C ATOM 192 C ALA A 36 4.721 4.761 -5.059 1.00 0.44 C ATOM 193 O ALA A 36 3.612 5.052 -5.481 1.00 0.46 O ATOM 194 CB ALA A 36 5.646 2.539 -5.697 1.00 0.55 C ATOM 0 H ALA A 36 7.656 3.879 -5.204 1.00 0.50 H new ATOM 0 HA ALA A 36 5.453 4.217 -6.987 1.00 0.50 H new ATOM 0 HB1 ALA A 36 4.630 2.186 -5.876 1.00 0.55 H new ATOM 0 HB2 ALA A 36 6.332 2.026 -6.371 1.00 0.55 H new ATOM 0 HB3 ALA A 36 5.926 2.329 -4.665 1.00 0.55 H new ATOM 200 N PHE A 37 5.136 5.071 -3.837 1.00 0.41 N ATOM 201 CA PHE A 37 4.304 5.788 -2.896 1.00 0.41 C ATOM 202 C PHE A 37 3.880 7.132 -3.470 1.00 0.43 C ATOM 203 O PHE A 37 2.708 7.472 -3.471 1.00 0.49 O ATOM 204 CB PHE A 37 5.071 5.982 -1.596 1.00 0.41 C ATOM 205 CG PHE A 37 4.276 6.599 -0.507 1.00 0.45 C ATOM 206 CD1 PHE A 37 3.198 5.954 0.022 1.00 0.52 C ATOM 207 CD2 PHE A 37 4.609 7.822 -0.013 1.00 0.56 C ATOM 208 CE1 PHE A 37 2.463 6.517 1.027 1.00 0.60 C ATOM 209 CE2 PHE A 37 3.880 8.392 0.992 1.00 0.66 C ATOM 210 CZ PHE A 37 2.814 7.736 1.525 1.00 0.66 C ATOM 0 H PHE A 37 6.059 4.830 -3.477 1.00 0.41 H new ATOM 0 HA PHE A 37 3.402 5.208 -2.700 1.00 0.41 H new ATOM 0 HB2 PHE A 37 5.440 5.014 -1.257 1.00 0.41 H new ATOM 0 HB3 PHE A 37 5.943 6.605 -1.792 1.00 0.41 H new ATOM 0 HD1 PHE A 37 2.920 4.982 -0.359 1.00 0.52 H new ATOM 0 HD2 PHE A 37 5.460 8.348 -0.420 1.00 0.56 H new ATOM 0 HE1 PHE A 37 1.605 5.997 1.426 1.00 0.60 H new ATOM 0 HE2 PHE A 37 4.151 9.368 1.365 1.00 0.66 H new ATOM 0 HZ PHE A 37 2.252 8.177 2.335 1.00 0.66 H new ATOM 220 N ASP A 38 4.844 7.880 -3.973 1.00 0.46 N ATOM 221 CA ASP A 38 4.578 9.174 -4.585 1.00 0.52 C ATOM 222 C ASP A 38 3.776 9.016 -5.863 1.00 0.50 C ATOM 223 O ASP A 38 2.975 9.860 -6.217 1.00 0.57 O ATOM 224 CB ASP A 38 5.877 9.889 -4.896 1.00 0.61 C ATOM 225 CG ASP A 38 6.239 10.727 -4.371 1.00 1.23 C ATOM 226 OD1 ASP A 38 5.828 11.643 -3.672 1.00 1.20 O ATOM 227 OD2 ASP A 38 6.933 10.470 -4.651 1.00 2.09 O ATOM 0 H ASP A 38 5.828 7.613 -3.971 1.00 0.46 H new ATOM 0 HA ASP A 38 3.999 9.764 -3.875 1.00 0.52 H new ATOM 0 HB2 ASP A 38 6.660 9.133 -4.833 1.00 0.61 H new ATOM 0 HB3 ASP A 38 5.811 10.193 -5.941 1.00 0.61 H new ATOM 232 N LEU A 39 4.010 7.926 -6.551 1.00 0.46 N ATOM 233 CA LEU A 39 3.318 7.617 -7.788 1.00 0.47 C ATOM 234 C LEU A 39 1.845 7.362 -7.544 1.00 0.49 C ATOM 235 O LEU A 39 1.001 7.893 -8.236 1.00 0.58 O ATOM 236 CB LEU A 39 3.960 6.395 -8.439 1.00 0.50 C ATOM 237 CG LEU A 39 3.227 5.793 -9.630 1.00 0.52 C ATOM 238 CD1 LEU A 39 2.837 6.454 -10.451 1.00 1.03 C ATOM 239 CD2 LEU A 39 3.750 5.021 -10.247 1.00 0.96 C ATOM 0 H LEU A 39 4.690 7.220 -6.270 1.00 0.46 H new ATOM 0 HA LEU A 39 3.403 8.475 -8.455 1.00 0.47 H new ATOM 0 HB2 LEU A 39 4.965 6.669 -8.760 1.00 0.50 H new ATOM 0 HB3 LEU A 39 4.068 5.621 -7.679 1.00 0.50 H new ATOM 0 HG LEU A 39 2.442 5.411 -8.978 1.00 0.52 H new ATOM 0 HD11 LEU A 39 2.346 5.843 -11.208 1.00 1.03 H new ATOM 0 HD12 LEU A 39 2.120 7.164 -10.037 1.00 1.03 H new ATOM 0 HD13 LEU A 39 3.665 6.998 -10.905 1.00 1.03 H new ATOM 0 HD21 LEU A 39 3.094 4.694 -11.054 1.00 0.96 H new ATOM 0 HD22 LEU A 39 4.660 5.448 -10.669 1.00 0.96 H new ATOM 0 HD23 LEU A 39 4.007 4.167 -9.620 1.00 0.96 H new ATOM 251 N PHE A 40 1.542 6.550 -6.560 1.00 0.48 N ATOM 252 CA PHE A 40 0.179 6.147 -6.316 1.00 0.53 C ATOM 253 C PHE A 40 -0.592 7.206 -5.560 1.00 0.51 C ATOM 254 O PHE A 40 -1.804 7.239 -5.616 1.00 0.58 O ATOM 255 CB PHE A 40 0.132 4.826 -5.583 1.00 0.60 C ATOM 256 CG PHE A 40 0.677 3.718 -6.226 1.00 0.53 C ATOM 257 CD1 PHE A 40 0.269 3.540 -7.352 1.00 0.75 C ATOM 258 CD2 PHE A 40 1.595 2.854 -5.705 1.00 0.56 C ATOM 259 CE1 PHE A 40 0.768 2.521 -7.945 1.00 0.98 C ATOM 260 CE2 PHE A 40 2.099 1.833 -6.293 1.00 0.68 C ATOM 261 CZ PHE A 40 1.685 1.672 -7.424 1.00 0.92 C ATOM 0 H PHE A 40 2.224 6.154 -5.913 1.00 0.48 H new ATOM 0 HA PHE A 40 -0.302 6.021 -7.286 1.00 0.53 H new ATOM 0 HB2 PHE A 40 0.648 4.950 -4.631 1.00 0.60 H new ATOM 0 HB3 PHE A 40 -0.910 4.604 -5.355 1.00 0.60 H new ATOM 0 HD1 PHE A 40 -0.458 4.189 -7.819 1.00 0.75 H new ATOM 0 HD2 PHE A 40 1.930 3.050 -4.697 1.00 0.56 H new ATOM 0 HE1 PHE A 40 0.427 2.321 -8.950 1.00 0.98 H new ATOM 0 HE2 PHE A 40 2.822 1.179 -5.828 1.00 0.68 H new ATOM 0 HZ PHE A 40 2.051 0.847 -8.017 1.00 0.92 H new ATOM 271 N ASP A 41 0.110 8.068 -4.856 1.00 0.50 N ATOM 272 CA ASP A 41 -0.513 9.193 -4.192 1.00 0.55 C ATOM 273 C ASP A 41 -1.051 10.147 -5.216 1.00 0.66 C ATOM 274 O ASP A 41 -0.605 10.937 -5.571 1.00 1.15 O ATOM 275 CB ASP A 41 0.470 9.906 -3.276 1.00 0.60 C ATOM 276 CG ASP A 41 0.044 11.145 -2.769 1.00 0.82 C ATOM 277 OD1 ASP A 41 -0.614 11.278 -2.126 1.00 1.22 O ATOM 278 OD2 ASP A 41 0.378 11.995 -3.005 1.00 1.18 O ATOM 0 H ASP A 41 1.120 8.010 -4.728 1.00 0.50 H new ATOM 0 HA ASP A 41 -1.332 8.819 -3.577 1.00 0.55 H new ATOM 0 HB2 ASP A 41 0.697 9.249 -2.436 1.00 0.60 H new ATOM 0 HB3 ASP A 41 1.401 10.059 -3.822 1.00 0.60 H new ATOM 283 N THR A 42 -2.008 10.027 -5.715 1.00 0.68 N ATOM 284 CA THR A 42 -2.611 10.848 -6.723 1.00 0.81 C ATOM 285 C THR A 42 -3.371 11.968 -6.126 1.00 0.94 C ATOM 286 O THR A 42 -3.957 12.763 -6.747 1.00 1.07 O ATOM 287 CB THR A 42 -3.509 10.045 -7.603 1.00 0.90 C ATOM 288 OG1 THR A 42 -4.362 9.283 -6.831 1.00 0.97 O ATOM 289 CG2 THR A 42 -2.715 9.164 -8.464 1.00 1.01 C ATOM 0 HA THR A 42 -1.802 11.260 -7.325 1.00 0.81 H new ATOM 0 HB THR A 42 -4.091 10.726 -8.225 1.00 0.90 H new ATOM 0 HG1 THR A 42 -3.955 9.124 -5.954 1.00 0.97 H new ATOM 0 HG21 THR A 42 -3.380 8.583 -9.102 1.00 1.01 H new ATOM 0 HG22 THR A 42 -2.050 9.765 -9.085 1.00 1.01 H new ATOM 0 HG23 THR A 42 -2.123 8.489 -7.846 1.00 1.01 H new ATOM 297 N ASN A 43 -3.346 12.031 -4.918 1.00 1.11 N ATOM 298 CA ASN A 43 -4.010 13.054 -4.218 1.00 1.36 C ATOM 299 C ASN A 43 -3.102 14.040 -3.742 1.00 1.53 C ATOM 300 O ASN A 43 -3.181 14.892 -3.817 1.00 2.15 O ATOM 301 CB ASN A 43 -4.742 12.540 -3.107 1.00 1.47 C ATOM 302 CG ASN A 43 -5.383 12.737 -2.504 1.00 1.77 C ATOM 303 OD1 ASN A 43 -5.776 13.370 -2.427 1.00 2.18 O ATOM 304 ND2 ASN A 43 -5.502 12.190 -2.068 1.00 2.32 N ATOM 0 H ASN A 43 -2.854 11.364 -4.323 1.00 1.11 H new ATOM 0 HA ASN A 43 -4.699 13.510 -4.929 1.00 1.36 H new ATOM 0 HB2 ASN A 43 -5.146 11.624 -3.538 1.00 1.47 H new ATOM 0 HB3 ASN A 43 -3.926 12.248 -2.446 1.00 1.47 H new ATOM 0 HD21 ASN A 43 -6.208 12.266 -1.336 1.00 2.32 H new ATOM 0 HD22 ASN A 43 -4.967 11.328 -2.173 1.00 2.32 H new ATOM 311 N LYS A 44 -2.223 13.903 -3.281 1.00 1.27 N ATOM 312 CA LYS A 44 -1.303 14.763 -2.768 1.00 1.53 C ATOM 313 C LYS A 44 -1.058 14.903 -1.440 1.00 1.25 C ATOM 314 O LYS A 44 -0.879 15.681 -1.037 1.00 1.58 O ATOM 315 CB LYS A 44 -1.546 15.826 -3.125 1.00 2.13 C ATOM 316 CG LYS A 44 -1.117 16.551 -2.854 1.00 2.76 C ATOM 317 CD LYS A 44 -1.080 17.506 -2.809 1.00 3.35 C ATOM 318 CE LYS A 44 -1.489 18.154 -2.101 1.00 3.28 C ATOM 319 NZ LYS A 44 -1.503 19.028 -2.101 1.00 3.58 N ATOM 0 HA LYS A 44 -0.408 14.261 -3.134 1.00 1.53 H new ATOM 0 HB2 LYS A 44 -1.458 15.809 -4.211 1.00 2.13 H new ATOM 0 HB3 LYS A 44 -2.598 15.991 -2.893 1.00 2.13 H new ATOM 0 HG2 LYS A 44 -1.033 16.320 -1.792 1.00 2.76 H new ATOM 0 HG3 LYS A 44 -0.142 16.357 -3.300 1.00 2.76 H new ATOM 0 HD2 LYS A 44 -0.016 17.742 -2.817 1.00 3.35 H new ATOM 0 HD3 LYS A 44 -1.489 17.844 -3.761 1.00 3.35 H new ATOM 0 HE2 LYS A 44 -2.535 17.857 -2.021 1.00 3.28 H new ATOM 0 HE3 LYS A 44 -1.008 17.882 -1.162 1.00 3.28 H new ATOM 0 HZ1 LYS A 44 -1.834 19.370 -1.176 1.00 3.58 H new ATOM 0 HZ2 LYS A 44 -0.545 19.391 -2.282 1.00 3.58 H new ATOM 0 HZ3 LYS A 44 -2.147 19.365 -2.845 1.00 3.58 H new ATOM 333 N THR A 45 -1.067 14.136 -0.767 1.00 1.16 N ATOM 334 CA THR A 45 -0.888 14.240 0.527 1.00 1.18 C ATOM 335 C THR A 45 0.085 13.338 1.100 1.00 1.11 C ATOM 336 O THR A 45 0.312 13.295 1.823 1.00 1.76 O ATOM 337 CB THR A 45 -2.143 14.116 1.097 1.00 1.29 C ATOM 338 OG1 THR A 45 -2.120 14.333 2.409 1.00 1.50 O ATOM 339 CG2 THR A 45 -2.660 12.862 0.762 1.00 1.31 C ATOM 0 HA THR A 45 -0.436 15.208 0.746 1.00 1.18 H new ATOM 0 HB THR A 45 -2.804 14.885 0.698 1.00 1.29 H new ATOM 0 HG1 THR A 45 -1.291 13.972 2.786 1.00 1.50 H new ATOM 0 HG21 THR A 45 -3.650 12.747 1.203 1.00 1.31 H new ATOM 0 HG22 THR A 45 -2.734 12.777 -0.322 1.00 1.31 H new ATOM 0 HG23 THR A 45 -2.000 12.083 1.143 1.00 1.31 H new ATOM 347 N GLY A 46 0.667 12.624 0.780 1.00 0.79 N ATOM 348 CA GLY A 46 1.593 11.731 1.297 1.00 0.73 C ATOM 349 C GLY A 46 0.963 10.651 2.105 1.00 0.60 C ATOM 350 O GLY A 46 1.507 10.217 3.108 1.00 0.63 O ATOM 0 HA2 GLY A 46 2.157 11.284 0.478 1.00 0.73 H new ATOM 0 HA3 GLY A 46 2.307 12.273 1.917 1.00 0.73 H new ATOM 354 N SER A 47 -0.197 10.231 1.668 1.00 0.51 N ATOM 355 CA SER A 47 -0.935 9.197 2.331 1.00 0.50 C ATOM 356 C SER A 47 -1.879 8.540 1.350 1.00 0.45 C ATOM 357 O SER A 47 -2.395 9.195 0.466 1.00 0.50 O ATOM 358 CB SER A 47 -1.697 9.767 3.501 1.00 0.59 C ATOM 359 OG SER A 47 -1.480 10.606 3.945 1.00 1.21 O ATOM 0 H SER A 47 -0.655 10.602 0.836 1.00 0.51 H new ATOM 0 HA SER A 47 -0.241 8.447 2.710 1.00 0.50 H new ATOM 0 HB2 SER A 47 -2.732 9.859 3.171 1.00 0.59 H new ATOM 0 HB3 SER A 47 -1.677 9.001 4.276 1.00 0.59 H new ATOM 0 HG SER A 47 -2.116 10.765 4.673 1.00 1.21 H new ATOM 365 N ILE A 48 -2.101 7.255 1.502 1.00 0.44 N ATOM 366 CA ILE A 48 -2.876 6.505 0.534 1.00 0.45 C ATOM 367 C ILE A 48 -4.257 6.173 1.063 1.00 0.50 C ATOM 368 O ILE A 48 -4.399 5.755 2.204 1.00 0.56 O ATOM 369 CB ILE A 48 -2.160 5.206 0.146 1.00 0.49 C ATOM 370 CG1 ILE A 48 -1.029 5.380 -0.507 1.00 0.65 C ATOM 371 CG2 ILE A 48 -2.878 4.374 -0.588 1.00 0.85 C ATOM 372 CD1 ILE A 48 -0.822 6.095 -1.564 1.00 0.67 C ATOM 0 H ILE A 48 -1.756 6.704 2.288 1.00 0.44 H new ATOM 0 HA ILE A 48 -2.981 7.138 -0.347 1.00 0.45 H new ATOM 0 HB ILE A 48 -1.973 4.775 1.129 1.00 0.49 H new ATOM 0 HG12 ILE A 48 -0.328 5.761 0.236 1.00 0.65 H new ATOM 0 HG13 ILE A 48 -0.697 4.376 -0.773 1.00 0.65 H new ATOM 0 HG21 ILE A 48 -2.288 3.485 -0.812 1.00 0.85 H new ATOM 0 HG22 ILE A 48 -3.775 4.086 -0.039 1.00 0.85 H new ATOM 0 HG23 ILE A 48 -3.164 4.864 -1.519 1.00 0.85 H new ATOM 0 HD11 ILE A 48 0.227 6.024 -1.851 1.00 0.67 H new ATOM 0 HD12 ILE A 48 -1.447 5.729 -2.379 1.00 0.67 H new ATOM 0 HD13 ILE A 48 -1.072 7.135 -1.354 1.00 0.67 H new ATOM 384 N ASP A 49 -5.263 6.368 0.231 1.00 0.51 N ATOM 385 CA ASP A 49 -6.623 5.993 0.552 1.00 0.59 C ATOM 386 C ASP A 49 -6.995 4.746 -0.218 1.00 0.56 C ATOM 387 O ASP A 49 -6.345 4.414 -1.192 1.00 0.53 O ATOM 388 CB ASP A 49 -7.577 7.118 0.214 1.00 0.71 C ATOM 389 CG ASP A 49 -8.879 6.947 0.137 1.00 0.85 C ATOM 390 OD1 ASP A 49 -9.574 6.339 -0.615 1.00 0.84 O ATOM 391 OD2 ASP A 49 -9.224 7.426 0.829 1.00 1.31 O ATOM 0 H ASP A 49 -5.157 6.793 -0.690 1.00 0.51 H new ATOM 0 HA ASP A 49 -6.694 5.794 1.621 1.00 0.59 H new ATOM 0 HB2 ASP A 49 -7.410 7.900 0.954 1.00 0.71 H new ATOM 0 HB3 ASP A 49 -7.258 7.517 -0.749 1.00 0.71 H new ATOM 396 N TYR A 50 -8.030 4.053 0.211 1.00 0.64 N ATOM 397 CA TYR A 50 -8.421 2.808 -0.414 1.00 0.69 C ATOM 398 C TYR A 50 -8.843 2.996 -1.850 1.00 0.65 C ATOM 399 O TYR A 50 -8.847 2.059 -2.623 1.00 0.73 O ATOM 400 CB TYR A 50 -9.519 2.129 0.364 1.00 0.86 C ATOM 401 CG TYR A 50 -10.553 2.882 0.610 1.00 1.12 C ATOM 402 CD1 TYR A 50 -10.590 3.656 1.678 1.00 1.25 C ATOM 403 CD2 TYR A 50 -11.490 2.821 -0.227 1.00 1.41 C ATOM 404 CE1 TYR A 50 -11.529 4.346 1.905 1.00 1.61 C ATOM 405 CE2 TYR A 50 -12.431 3.509 -0.006 1.00 1.76 C ATOM 406 CZ TYR A 50 -12.453 4.253 1.069 1.00 1.86 C ATOM 407 OH TYR A 50 -13.381 4.956 1.284 1.00 2.26 O ATOM 0 H TYR A 50 -8.618 4.334 0.995 1.00 0.64 H new ATOM 0 HA TYR A 50 -7.538 2.169 -0.409 1.00 0.69 H new ATOM 0 HB2 TYR A 50 -9.849 1.250 -0.190 1.00 0.86 H new ATOM 0 HB3 TYR A 50 -9.110 1.774 1.310 1.00 0.86 H new ATOM 0 HD1 TYR A 50 -9.751 3.662 2.358 1.00 1.25 H new ATOM 0 HD2 TYR A 50 -11.441 2.180 -1.095 1.00 1.41 H new ATOM 0 HE1 TYR A 50 -11.580 5.000 2.763 1.00 1.61 H new ATOM 0 HE2 TYR A 50 -13.266 3.521 -0.690 1.00 1.76 H new ATOM 0 HH TYR A 50 -14.058 4.826 0.588 1.00 2.26 H new ATOM 417 N HIS A 51 -9.189 4.203 -2.208 1.00 0.66 N ATOM 418 CA HIS A 51 -9.533 4.505 -3.561 1.00 0.79 C ATOM 419 C HIS A 51 -8.345 4.392 -4.481 1.00 0.68 C ATOM 420 O HIS A 51 -8.454 3.854 -5.561 1.00 0.68 O ATOM 421 CB HIS A 51 -10.132 5.852 -3.633 1.00 1.05 C ATOM 422 CG HIS A 51 -10.316 6.519 -4.449 1.00 1.26 C ATOM 423 ND1 HIS A 51 -10.411 7.041 -4.512 1.00 2.08 N ATOM 424 CD2 HIS A 51 -10.439 6.768 -5.236 1.00 1.71 C ATOM 425 CE1 HIS A 51 -10.586 7.579 -5.300 1.00 2.53 C ATOM 426 NE2 HIS A 51 -10.607 7.427 -5.753 1.00 2.30 N ATOM 0 H HIS A 51 -9.239 4.997 -1.570 1.00 0.66 H new ATOM 0 HA HIS A 51 -10.264 3.771 -3.899 1.00 0.79 H new ATOM 0 HB2 HIS A 51 -11.112 5.727 -3.172 1.00 1.05 H new ATOM 0 HB3 HIS A 51 -9.529 6.443 -2.944 1.00 1.05 H new ATOM 0 HD2 HIS A 51 -10.348 5.892 -5.861 1.00 1.71 H new ATOM 0 HE1 HIS A 51 -10.751 8.634 -5.137 1.00 2.53 H new ATOM 0 HE2 HIS A 51 -10.757 7.710 -6.721 1.00 2.30 H new ATOM 435 N GLU A 52 -7.210 4.884 -4.041 1.00 0.68 N ATOM 436 CA GLU A 52 -6.008 4.836 -4.836 1.00 0.68 C ATOM 437 C GLU A 52 -5.206 3.593 -4.553 1.00 0.55 C ATOM 438 O GLU A 52 -4.323 3.240 -5.313 1.00 0.57 O ATOM 439 CB GLU A 52 -5.178 6.056 -4.612 1.00 0.90 C ATOM 440 CG GLU A 52 -4.707 6.655 -3.825 1.00 0.70 C ATOM 441 CD GLU A 52 -5.054 7.773 -3.424 1.00 0.84 C ATOM 442 OE1 GLU A 52 -4.985 8.598 -4.168 1.00 1.15 O ATOM 443 OE2 GLU A 52 -5.417 7.831 -2.370 1.00 1.15 O ATOM 0 H GLU A 52 -7.095 5.325 -3.129 1.00 0.68 H new ATOM 0 HA GLU A 52 -6.308 4.806 -5.883 1.00 0.68 H new ATOM 0 HB2 GLU A 52 -4.323 5.847 -5.254 1.00 0.90 H new ATOM 0 HB3 GLU A 52 -5.779 6.812 -5.118 1.00 0.90 H new ATOM 0 HG2 GLU A 52 -4.708 6.019 -2.940 1.00 0.70 H new ATOM 0 HG3 GLU A 52 -3.668 6.770 -4.134 1.00 0.70 H new ATOM 450 N LEU A 53 -5.526 2.921 -3.463 1.00 0.52 N ATOM 451 CA LEU A 53 -4.868 1.677 -3.118 1.00 0.48 C ATOM 452 C LEU A 53 -5.104 0.639 -4.197 1.00 0.43 C ATOM 453 O LEU A 53 -4.266 -0.211 -4.441 1.00 0.44 O ATOM 454 CB LEU A 53 -5.375 1.153 -1.777 1.00 0.51 C ATOM 455 CG LEU A 53 -4.635 0.002 -1.197 1.00 0.50 C ATOM 456 CD1 LEU A 53 -3.561 -0.111 -1.031 1.00 0.99 C ATOM 457 CD2 LEU A 53 -4.877 -0.316 -0.309 1.00 1.18 C ATOM 0 H LEU A 53 -6.241 3.218 -2.799 1.00 0.52 H new ATOM 0 HA LEU A 53 -3.798 1.870 -3.037 1.00 0.48 H new ATOM 0 HB2 LEU A 53 -5.351 1.972 -1.058 1.00 0.51 H new ATOM 0 HB3 LEU A 53 -6.419 0.864 -1.896 1.00 0.51 H new ATOM 0 HG LEU A 53 -4.960 -0.472 -2.123 1.00 0.50 H new ATOM 0 HD11 LEU A 53 -3.362 -1.086 -0.586 1.00 0.99 H new ATOM 0 HD12 LEU A 53 -3.035 -0.032 -1.983 1.00 0.99 H new ATOM 0 HD13 LEU A 53 -3.212 0.673 -0.358 1.00 0.99 H new ATOM 0 HD21 LEU A 53 -4.241 -1.159 -0.038 1.00 1.18 H new ATOM 0 HD22 LEU A 53 -4.742 0.488 0.415 1.00 1.18 H new ATOM 0 HD23 LEU A 53 -5.920 -0.634 -0.308 1.00 1.18 H new ATOM 469 N LYS A 54 -6.242 0.733 -4.858 1.00 0.45 N ATOM 470 CA LYS A 54 -6.616 -0.225 -5.880 1.00 0.47 C ATOM 471 C LYS A 54 -5.623 -0.231 -7.032 1.00 0.47 C ATOM 472 O LYS A 54 -5.319 -1.264 -7.578 1.00 0.58 O ATOM 473 CB LYS A 54 -8.008 0.072 -6.394 1.00 0.56 C ATOM 474 CG LYS A 54 -8.810 -0.312 -6.148 1.00 1.32 C ATOM 475 CD LYS A 54 -10.037 -0.066 -6.764 1.00 1.55 C ATOM 476 CE LYS A 54 -10.619 -0.107 -7.248 1.00 1.63 C ATOM 477 NZ LYS A 54 -11.310 -0.134 -7.371 1.00 2.43 N ATOM 0 H LYS A 54 -6.929 1.471 -4.703 1.00 0.45 H new ATOM 0 HA LYS A 54 -6.606 -1.215 -5.425 1.00 0.47 H new ATOM 0 HB2 LYS A 54 -8.146 1.140 -6.227 1.00 0.56 H new ATOM 0 HB3 LYS A 54 -7.946 -0.076 -7.472 1.00 0.56 H new ATOM 0 HG2 LYS A 54 -8.656 -1.390 -6.206 1.00 1.32 H new ATOM 0 HG3 LYS A 54 -8.949 -0.066 -5.095 1.00 1.32 H new ATOM 0 HD2 LYS A 54 -10.637 -0.215 -5.866 1.00 1.55 H new ATOM 0 HD3 LYS A 54 -9.887 1.008 -6.872 1.00 1.55 H new ATOM 0 HE2 LYS A 54 -10.372 0.748 -7.877 1.00 1.63 H new ATOM 0 HE3 LYS A 54 -10.318 -1.002 -7.793 1.00 1.63 H new ATOM 0 HZ1 LYS A 54 -11.478 -0.188 -8.396 1.00 2.43 H new ATOM 0 HZ2 LYS A 54 -11.712 -0.974 -6.909 1.00 2.43 H new ATOM 0 HZ3 LYS A 54 -11.764 0.721 -6.990 1.00 2.43 H new ATOM 491 N VAL A 55 -5.107 0.918 -7.389 1.00 0.46 N ATOM 492 CA VAL A 55 -4.127 1.009 -8.455 1.00 0.51 C ATOM 493 C VAL A 55 -2.765 0.558 -7.957 1.00 0.49 C ATOM 494 O VAL A 55 -1.959 0.030 -8.711 1.00 0.52 O ATOM 495 CB VAL A 55 -4.028 2.429 -9.031 1.00 0.60 C ATOM 496 CG1 VAL A 55 -4.741 2.795 -9.727 1.00 1.04 C ATOM 497 CG2 VAL A 55 -4.009 3.329 -8.426 1.00 1.01 C ATOM 0 H VAL A 55 -5.347 1.811 -6.958 1.00 0.46 H new ATOM 0 HA VAL A 55 -4.460 0.350 -9.257 1.00 0.51 H new ATOM 0 HB VAL A 55 -3.061 2.093 -9.404 1.00 0.60 H new ATOM 0 HG11 VAL A 55 -4.486 3.817 -10.005 1.00 1.04 H new ATOM 0 HG12 VAL A 55 -4.738 2.165 -10.617 1.00 1.04 H new ATOM 0 HG13 VAL A 55 -5.733 2.779 -9.275 1.00 1.04 H new ATOM 0 HG21 VAL A 55 -3.935 4.202 -9.075 1.00 1.01 H new ATOM 0 HG22 VAL A 55 -4.924 3.391 -7.837 1.00 1.01 H new ATOM 0 HG23 VAL A 55 -3.149 3.300 -7.757 1.00 1.01 H new ATOM 507 N ALA A 56 -2.528 0.748 -6.672 1.00 0.48 N ATOM 508 CA ALA A 56 -1.303 0.297 -6.044 1.00 0.51 C ATOM 509 C ALA A 56 -1.261 -1.219 -5.999 1.00 0.51 C ATOM 510 O ALA A 56 -0.296 -1.837 -6.431 1.00 0.58 O ATOM 511 CB ALA A 56 -1.184 0.870 -4.646 1.00 0.52 C ATOM 0 H ALA A 56 -3.176 1.217 -6.039 1.00 0.48 H new ATOM 0 HA ALA A 56 -0.459 0.651 -6.636 1.00 0.51 H new ATOM 0 HB1 ALA A 56 -0.258 0.522 -4.188 1.00 0.52 H new ATOM 0 HB2 ALA A 56 -1.176 1.959 -4.698 1.00 0.52 H new ATOM 0 HB3 ALA A 56 -2.032 0.542 -4.045 1.00 0.52 H new ATOM 517 N MET A 57 -2.329 -1.808 -5.493 1.00 0.47 N ATOM 518 CA MET A 57 -2.434 -3.252 -5.397 1.00 0.50 C ATOM 519 C MET A 57 -2.332 -3.903 -6.761 1.00 0.52 C ATOM 520 O MET A 57 -1.783 -4.983 -6.901 1.00 0.59 O ATOM 521 CB MET A 57 -3.736 -3.642 -4.731 1.00 0.60 C ATOM 522 CG MET A 57 -4.191 -3.098 -3.701 1.00 0.61 C ATOM 523 SD MET A 57 -3.736 -3.920 -3.042 1.00 1.60 S ATOM 524 CE MET A 57 -4.148 -5.395 -2.724 1.00 1.29 C ATOM 0 H MET A 57 -3.142 -1.303 -5.140 1.00 0.47 H new ATOM 0 HA MET A 57 -1.602 -3.607 -4.789 1.00 0.50 H new ATOM 0 HB2 MET A 57 -4.508 -3.541 -5.493 1.00 0.60 H new ATOM 0 HB3 MET A 57 -3.652 -4.704 -4.501 1.00 0.60 H new ATOM 0 HG2 MET A 57 -3.807 -2.096 -3.508 1.00 0.61 H new ATOM 0 HG3 MET A 57 -5.279 -3.035 -3.663 1.00 0.61 H new ATOM 0 HE1 MET A 57 -3.272 -5.955 -2.395 1.00 1.29 H new ATOM 0 HE2 MET A 57 -4.900 -5.401 -1.935 1.00 1.29 H new ATOM 0 HE3 MET A 57 -4.560 -5.859 -3.620 1.00 1.29 H new ATOM 534 N ARG A 58 -2.860 -3.239 -7.765 1.00 0.53 N ATOM 535 CA ARG A 58 -2.782 -3.736 -9.124 1.00 0.60 C ATOM 536 C ARG A 58 -1.350 -3.758 -9.614 1.00 0.60 C ATOM 537 O ARG A 58 -0.899 -4.738 -10.179 1.00 0.67 O ATOM 538 CB ARG A 58 -3.631 -2.893 -10.048 1.00 0.71 C ATOM 539 CG ARG A 58 -3.981 -2.871 -10.845 1.00 1.06 C ATOM 540 CD ARG A 58 -4.759 -2.184 -11.686 1.00 1.16 C ATOM 541 NE ARG A 58 -5.120 -2.221 -12.359 1.00 1.45 N ATOM 542 CZ ARG A 58 -5.823 -1.744 -13.061 1.00 1.83 C ATOM 543 NH1 ARG A 58 -6.227 -1.189 -13.187 1.00 1.97 N ATOM 544 NH2 ARG A 58 -6.114 -1.824 -13.642 1.00 2.67 N ATOM 0 H ARG A 58 -3.350 -2.350 -7.667 1.00 0.53 H new ATOM 0 HA ARG A 58 -3.163 -4.757 -9.127 1.00 0.60 H new ATOM 0 HB2 ARG A 58 -4.516 -2.740 -9.431 1.00 0.71 H new ATOM 0 HB3 ARG A 58 -3.073 -1.957 -10.043 1.00 0.71 H new ATOM 0 HG2 ARG A 58 -3.082 -2.972 -11.453 1.00 1.06 H new ATOM 0 HG3 ARG A 58 -4.486 -3.837 -10.860 1.00 1.06 H new ATOM 0 HD2 ARG A 58 -5.586 -1.919 -11.027 1.00 1.16 H new ATOM 0 HD3 ARG A 58 -4.161 -1.283 -11.826 1.00 1.16 H new ATOM 0 HE ARG A 58 -4.820 -3.091 -12.799 1.00 1.45 H new ATOM 0 HH11 ARG A 58 -6.272 -0.427 -12.510 1.00 1.97 H new ATOM 0 HH12 ARG A 58 -6.772 -1.140 -14.048 1.00 1.97 H new ATOM 0 HH21 ARG A 58 -5.926 -2.660 -14.196 1.00 2.67 H new ATOM 0 HH22 ARG A 58 -6.755 -1.113 -13.993 1.00 2.67 H new ATOM 558 N ALA A 59 -0.637 -2.681 -9.374 1.00 0.61 N ATOM 559 CA ALA A 59 0.746 -2.573 -9.798 1.00 0.70 C ATOM 560 C ALA A 59 1.619 -3.605 -9.119 1.00 0.70 C ATOM 561 O ALA A 59 2.564 -4.121 -9.703 1.00 0.78 O ATOM 562 CB ALA A 59 1.264 -1.190 -9.525 1.00 0.77 C ATOM 0 H ALA A 59 -0.993 -1.860 -8.884 1.00 0.61 H new ATOM 0 HA ALA A 59 0.782 -2.764 -10.871 1.00 0.70 H new ATOM 0 HB1 ALA A 59 2.303 -1.120 -9.847 1.00 0.77 H new ATOM 0 HB2 ALA A 59 0.665 -0.462 -10.072 1.00 0.77 H new ATOM 0 HB3 ALA A 59 1.201 -0.982 -8.457 1.00 0.77 H new ATOM 568 N LEU A 60 1.301 -3.896 -7.882 1.00 0.67 N ATOM 569 CA LEU A 60 1.997 -4.929 -7.151 1.00 0.73 C ATOM 570 C LEU A 60 1.617 -6.293 -7.678 1.00 0.72 C ATOM 571 O LEU A 60 2.425 -7.168 -7.807 1.00 0.83 O ATOM 572 CB LEU A 60 1.663 -4.849 -5.672 1.00 0.74 C ATOM 573 CG LEU A 60 2.162 -3.662 -4.948 1.00 0.87 C ATOM 574 CD1 LEU A 60 2.165 -3.526 -4.216 1.00 1.58 C ATOM 575 CD2 LEU A 60 2.918 -3.152 -4.817 1.00 1.14 C ATOM 0 H LEU A 60 0.561 -3.430 -7.357 1.00 0.67 H new ATOM 0 HA LEU A 60 3.068 -4.777 -7.285 1.00 0.73 H new ATOM 0 HB2 LEU A 60 0.579 -4.884 -5.564 1.00 0.74 H new ATOM 0 HB3 LEU A 60 2.060 -5.739 -5.184 1.00 0.74 H new ATOM 0 HG LEU A 60 1.501 -3.571 -5.810 1.00 0.87 H new ATOM 0 HD11 LEU A 60 2.610 -2.549 -4.029 1.00 1.58 H new ATOM 0 HD12 LEU A 60 1.142 -3.537 -3.840 1.00 1.58 H new ATOM 0 HD13 LEU A 60 2.747 -4.293 -3.706 1.00 1.58 H new ATOM 0 HD21 LEU A 60 2.692 -2.336 -4.130 1.00 1.14 H new ATOM 0 HD22 LEU A 60 3.708 -3.774 -4.395 1.00 1.14 H new ATOM 0 HD23 LEU A 60 3.250 -2.742 -5.771 1.00 1.14 H new ATOM 587 N GLY A 61 0.378 -6.464 -7.979 1.00 0.65 N ATOM 588 CA GLY A 61 -0.085 -7.704 -8.528 1.00 0.68 C ATOM 589 C GLY A 61 -0.969 -8.471 -7.593 1.00 0.71 C ATOM 590 O GLY A 61 -0.750 -9.598 -7.351 1.00 0.88 O ATOM 0 H GLY A 61 -0.346 -5.756 -7.855 1.00 0.65 H new ATOM 0 HA2 GLY A 61 -0.630 -7.504 -9.451 1.00 0.68 H new ATOM 0 HA3 GLY A 61 0.774 -8.320 -8.792 1.00 0.68 H new ATOM 594 N PHE A 62 -1.971 -7.863 -7.063 1.00 0.70 N ATOM 595 CA PHE A 62 -2.918 -8.532 -6.202 1.00 0.76 C ATOM 596 C PHE A 62 -4.270 -8.574 -6.830 1.00 0.82 C ATOM 597 O PHE A 62 -4.648 -7.888 -7.619 1.00 0.94 O ATOM 598 CB PHE A 62 -3.054 -7.851 -4.860 1.00 0.74 C ATOM 599 CG PHE A 62 -1.814 -7.771 -4.067 1.00 0.74 C ATOM 600 CD1 PHE A 62 -1.243 -8.881 -3.567 1.00 0.89 C ATOM 601 CD2 PHE A 62 -1.224 -6.583 -3.816 1.00 0.72 C ATOM 602 CE1 PHE A 62 -0.103 -8.806 -2.832 1.00 0.96 C ATOM 603 CE2 PHE A 62 -0.087 -6.501 -3.081 1.00 0.80 C ATOM 604 CZ PHE A 62 0.462 -7.602 -2.567 1.00 0.89 C ATOM 0 H PHE A 62 -2.170 -6.873 -7.209 1.00 0.70 H new ATOM 0 HA PHE A 62 -2.530 -9.540 -6.055 1.00 0.76 H new ATOM 0 HB2 PHE A 62 -3.430 -6.840 -5.020 1.00 0.74 H new ATOM 0 HB3 PHE A 62 -3.806 -8.382 -4.276 1.00 0.74 H new ATOM 0 HD1 PHE A 62 -1.696 -9.844 -3.752 1.00 0.89 H new ATOM 0 HD2 PHE A 62 -1.666 -5.679 -4.208 1.00 0.72 H new ATOM 0 HE1 PHE A 62 0.355 -9.709 -2.457 1.00 0.96 H new ATOM 0 HE2 PHE A 62 0.376 -5.540 -2.911 1.00 0.80 H new ATOM 0 HZ PHE A 62 1.345 -7.536 -1.948 1.00 0.89 H new ATOM 614 N ASP A 63 -4.993 -9.375 -6.467 1.00 1.05 N ATOM 615 CA ASP A 63 -6.350 -9.444 -6.858 1.00 1.19 C ATOM 616 C ASP A 63 -7.247 -9.461 -5.709 1.00 1.06 C ATOM 617 O ASP A 63 -7.599 -10.281 -5.303 1.00 1.47 O ATOM 618 CB ASP A 63 -6.614 -10.583 -7.652 1.00 1.57 C ATOM 619 CG ASP A 63 -7.583 -10.777 -7.998 1.00 2.05 C ATOM 620 OD1 ASP A 63 -7.691 -10.189 -8.701 1.00 2.41 O ATOM 621 OD2 ASP A 63 -8.242 -11.520 -7.573 1.00 2.29 O ATOM 0 H ASP A 63 -4.719 -10.117 -5.823 1.00 1.05 H new ATOM 0 HA ASP A 63 -6.534 -8.545 -7.446 1.00 1.19 H new ATOM 0 HB2 ASP A 63 -5.966 -10.522 -8.527 1.00 1.57 H new ATOM 0 HB3 ASP A 63 -6.296 -11.455 -7.080 1.00 1.57 H new ATOM 626 N VAL A 64 -7.584 -8.542 -5.172 1.00 0.81 N ATOM 627 CA VAL A 64 -8.298 -8.429 -3.981 1.00 0.82 C ATOM 628 C VAL A 64 -9.716 -7.983 -4.110 1.00 0.76 C ATOM 629 O VAL A 64 -10.530 -8.288 -3.301 1.00 0.86 O ATOM 630 CB VAL A 64 -7.596 -7.546 -3.095 1.00 0.92 C ATOM 631 CG1 VAL A 64 -6.428 -8.102 -2.614 1.00 1.03 C ATOM 632 CG2 VAL A 64 -7.263 -6.413 -3.685 1.00 1.04 C ATOM 0 H VAL A 64 -7.371 -7.621 -5.555 1.00 0.81 H new ATOM 0 HA VAL A 64 -8.361 -9.443 -3.587 1.00 0.82 H new ATOM 0 HB VAL A 64 -8.292 -7.363 -2.277 1.00 0.92 H new ATOM 0 HG11 VAL A 64 -5.935 -7.394 -1.948 1.00 1.03 H new ATOM 0 HG12 VAL A 64 -6.659 -9.015 -2.065 1.00 1.03 H new ATOM 0 HG13 VAL A 64 -5.767 -8.337 -3.448 1.00 1.03 H new ATOM 0 HG21 VAL A 64 -6.734 -5.776 -2.977 1.00 1.04 H new ATOM 0 HG22 VAL A 64 -6.617 -6.623 -4.537 1.00 1.04 H new ATOM 0 HG23 VAL A 64 -8.163 -5.904 -4.029 1.00 1.04 H new ATOM 642 N LYS A 65 -10.006 -7.265 -5.129 1.00 0.76 N ATOM 643 CA LYS A 65 -11.320 -6.739 -5.345 1.00 0.82 C ATOM 644 C LYS A 65 -11.743 -5.834 -4.242 1.00 0.71 C ATOM 645 O LYS A 65 -10.946 -5.506 -3.421 1.00 0.68 O ATOM 646 CB LYS A 65 -12.290 -7.813 -5.508 1.00 1.06 C ATOM 647 CG LYS A 65 -12.037 -8.601 -6.662 1.00 1.43 C ATOM 648 CD LYS A 65 -11.958 -9.361 -7.145 1.00 1.49 C ATOM 649 CE LYS A 65 -10.814 -9.423 -7.112 1.00 1.62 C ATOM 650 NZ LYS A 65 -10.789 -10.020 -7.769 1.00 2.25 N ATOM 0 H LYS A 65 -9.333 -7.016 -5.854 1.00 0.76 H new ATOM 0 HA LYS A 65 -11.282 -6.154 -6.264 1.00 0.82 H new ATOM 0 HB2 LYS A 65 -12.273 -8.451 -4.625 1.00 1.06 H new ATOM 0 HB3 LYS A 65 -13.291 -7.387 -5.574 1.00 1.06 H new ATOM 0 HG2 LYS A 65 -12.739 -8.095 -7.325 1.00 1.43 H new ATOM 0 HG3 LYS A 65 -11.047 -8.201 -6.881 1.00 1.43 H new ATOM 0 HD2 LYS A 65 -12.449 -10.218 -6.683 1.00 1.49 H new ATOM 0 HD3 LYS A 65 -12.356 -9.272 -8.156 1.00 1.49 H new ATOM 0 HE2 LYS A 65 -10.307 -8.485 -7.339 1.00 1.62 H new ATOM 0 HE3 LYS A 65 -10.411 -9.782 -6.165 1.00 1.62 H new ATOM 0 HZ1 LYS A 65 -10.044 -10.719 -7.574 1.00 2.25 H new ATOM 0 HZ2 LYS A 65 -11.708 -10.502 -7.835 1.00 2.25 H new ATOM 0 HZ3 LYS A 65 -10.585 -9.539 -8.668 1.00 2.25 H new ATOM 664 N LYS A 66 -12.991 -5.431 -4.227 1.00 0.79 N ATOM 665 CA LYS A 66 -13.488 -4.512 -3.241 1.00 0.79 C ATOM 666 C LYS A 66 -13.451 -5.066 -1.837 1.00 0.73 C ATOM 667 O LYS A 66 -12.867 -4.455 -0.964 1.00 0.68 O ATOM 668 CB LYS A 66 -14.882 -4.072 -3.591 1.00 0.97 C ATOM 669 CG LYS A 66 -15.216 -3.014 -3.711 1.00 1.29 C ATOM 670 CD LYS A 66 -15.978 -2.576 -3.727 1.00 1.83 C ATOM 671 CE LYS A 66 -16.784 -2.303 -3.630 1.00 2.09 C ATOM 672 NZ LYS A 66 -17.368 -2.368 -3.757 1.00 2.78 N ATOM 0 H LYS A 66 -13.691 -5.735 -4.904 1.00 0.79 H new ATOM 0 HA LYS A 66 -12.818 -3.653 -3.254 1.00 0.79 H new ATOM 0 HB2 LYS A 66 -15.123 -4.568 -4.531 1.00 0.97 H new ATOM 0 HB3 LYS A 66 -15.530 -4.503 -2.828 1.00 0.97 H new ATOM 0 HG2 LYS A 66 -14.665 -2.501 -2.923 1.00 1.29 H new ATOM 0 HG3 LYS A 66 -14.759 -2.728 -4.658 1.00 1.29 H new ATOM 0 HD2 LYS A 66 -15.539 -1.646 -3.366 1.00 1.83 H new ATOM 0 HD3 LYS A 66 -16.007 -2.513 -4.815 1.00 1.83 H new ATOM 0 HE2 LYS A 66 -16.841 -2.311 -2.542 1.00 2.09 H new ATOM 0 HE3 LYS A 66 -16.654 -1.265 -3.935 1.00 2.09 H new ATOM 0 HZ1 LYS A 66 -17.801 -1.432 -3.888 1.00 2.78 H new ATOM 0 HZ2 LYS A 66 -17.474 -2.924 -4.630 1.00 2.78 H new ATOM 0 HZ3 LYS A 66 -17.841 -2.862 -2.973 1.00 2.78 H new ATOM 686 N PRO A 67 -14.052 -6.227 -1.592 1.00 0.80 N ATOM 687 CA PRO A 67 -14.167 -6.766 -0.255 1.00 0.85 C ATOM 688 C PRO A 67 -12.845 -6.898 0.467 1.00 0.79 C ATOM 689 O PRO A 67 -12.736 -6.552 1.630 1.00 0.83 O ATOM 690 CB PRO A 67 -14.784 -8.123 -0.477 1.00 1.04 C ATOM 691 CG PRO A 67 -15.031 -8.232 -1.842 1.00 1.13 C ATOM 692 CD PRO A 67 -14.667 -7.105 -2.573 1.00 0.94 C ATOM 0 HA PRO A 67 -14.752 -6.105 0.384 1.00 0.85 H new ATOM 0 HB2 PRO A 67 -14.112 -8.913 -0.141 1.00 1.04 H new ATOM 0 HB3 PRO A 67 -15.708 -8.226 0.093 1.00 1.04 H new ATOM 0 HG2 PRO A 67 -14.491 -9.095 -2.231 1.00 1.13 H new ATOM 0 HG3 PRO A 67 -16.093 -8.425 -1.995 1.00 1.13 H new ATOM 0 HD2 PRO A 67 -13.971 -7.357 -3.373 1.00 0.94 H new ATOM 0 HD3 PRO A 67 -15.533 -6.636 -3.040 1.00 0.94 H new ATOM 700 N GLU A 68 -11.835 -7.380 -0.215 1.00 0.75 N ATOM 701 CA GLU A 68 -10.568 -7.628 0.425 1.00 0.76 C ATOM 702 C GLU A 68 -9.709 -6.390 0.457 1.00 0.63 C ATOM 703 O GLU A 68 -8.775 -6.312 1.220 1.00 0.69 O ATOM 704 CB GLU A 68 -9.834 -8.749 -0.270 1.00 0.87 C ATOM 705 CG GLU A 68 -10.188 -9.821 -0.243 1.00 1.37 C ATOM 706 CD GLU A 68 -10.097 -10.763 0.184 1.00 1.59 C ATOM 707 OE1 GLU A 68 -9.486 -11.481 0.849 1.00 1.51 O ATOM 708 OE2 GLU A 68 -10.636 -10.793 -0.147 1.00 2.36 O ATOM 0 H GLU A 68 -11.866 -7.607 -1.209 1.00 0.75 H new ATOM 0 HA GLU A 68 -10.774 -7.920 1.455 1.00 0.76 H new ATOM 0 HB2 GLU A 68 -9.767 -8.471 -1.322 1.00 0.87 H new ATOM 0 HB3 GLU A 68 -8.818 -8.747 0.126 1.00 0.87 H new ATOM 0 HG2 GLU A 68 -11.255 -9.656 -0.092 1.00 1.37 H new ATOM 0 HG3 GLU A 68 -10.051 -10.084 -1.292 1.00 1.37 H new ATOM 715 N ILE A 69 -10.033 -5.411 -0.354 1.00 0.57 N ATOM 716 CA ILE A 69 -9.190 -4.246 -0.469 1.00 0.54 C ATOM 717 C ILE A 69 -9.502 -3.205 0.590 1.00 0.52 C ATOM 718 O ILE A 69 -8.599 -2.600 1.144 1.00 0.55 O ATOM 719 CB ILE A 69 -9.253 -3.633 -1.879 1.00 0.58 C ATOM 720 CG1 ILE A 69 -7.989 -2.904 -2.191 1.00 0.67 C ATOM 721 CG2 ILE A 69 -10.420 -2.714 -2.037 1.00 0.66 C ATOM 722 CD1 ILE A 69 -7.797 -2.677 -3.581 1.00 0.77 C ATOM 0 H ILE A 69 -10.868 -5.398 -0.940 1.00 0.57 H new ATOM 0 HA ILE A 69 -8.169 -4.586 -0.299 1.00 0.54 H new ATOM 0 HB ILE A 69 -9.378 -4.457 -2.582 1.00 0.58 H new ATOM 0 HG12 ILE A 69 -7.993 -1.946 -1.671 1.00 0.67 H new ATOM 0 HG13 ILE A 69 -7.144 -3.474 -1.803 1.00 0.67 H new ATOM 0 HG21 ILE A 69 -10.426 -2.304 -3.047 1.00 0.66 H new ATOM 0 HG22 ILE A 69 -11.344 -3.266 -1.864 1.00 0.66 H new ATOM 0 HG23 ILE A 69 -10.343 -1.901 -1.315 1.00 0.66 H new ATOM 0 HD11 ILE A 69 -6.860 -2.143 -3.736 1.00 0.77 H new ATOM 0 HD12 ILE A 69 -7.761 -3.633 -4.104 1.00 0.77 H new ATOM 0 HD13 ILE A 69 -8.623 -2.081 -3.970 1.00 0.77 H new ATOM 734 N LEU A 70 -10.762 -3.003 0.903 1.00 0.53 N ATOM 735 CA LEU A 70 -11.094 -2.027 1.911 1.00 0.55 C ATOM 736 C LEU A 70 -10.809 -2.593 3.282 1.00 0.56 C ATOM 737 O LEU A 70 -10.381 -1.881 4.173 1.00 0.60 O ATOM 738 CB LEU A 70 -12.537 -1.503 1.775 1.00 0.64 C ATOM 739 CG LEU A 70 -13.689 -2.333 2.350 1.00 0.70 C ATOM 740 CD1 LEU A 70 -13.657 -3.743 1.835 1.00 0.73 C ATOM 741 CD2 LEU A 70 -13.689 -2.308 3.861 1.00 0.68 C ATOM 0 H LEU A 70 -11.555 -3.489 0.485 1.00 0.53 H new ATOM 0 HA LEU A 70 -10.459 -1.153 1.763 1.00 0.55 H new ATOM 0 HB2 LEU A 70 -12.575 -0.520 2.244 1.00 0.64 H new ATOM 0 HB3 LEU A 70 -12.735 -1.358 0.713 1.00 0.64 H new ATOM 0 HG LEU A 70 -14.619 -1.875 2.012 1.00 0.70 H new ATOM 0 HD11 LEU A 70 -14.487 -4.305 2.262 1.00 0.73 H new ATOM 0 HD12 LEU A 70 -13.744 -3.736 0.749 1.00 0.73 H new ATOM 0 HD13 LEU A 70 -12.716 -4.213 2.120 1.00 0.73 H new ATOM 0 HD21 LEU A 70 -14.519 -2.907 4.235 1.00 0.68 H new ATOM 0 HD22 LEU A 70 -12.750 -2.719 4.232 1.00 0.68 H new ATOM 0 HD23 LEU A 70 -13.798 -1.280 4.208 1.00 0.68 H new ATOM 753 N GLU A 71 -11.026 -3.886 3.443 1.00 0.57 N ATOM 754 CA GLU A 71 -10.760 -4.529 4.705 1.00 0.63 C ATOM 755 C GLU A 71 -9.278 -4.607 4.927 1.00 0.60 C ATOM 756 O GLU A 71 -8.807 -4.607 6.049 1.00 0.65 O ATOM 757 CB GLU A 71 -11.381 -5.903 4.742 1.00 0.73 C ATOM 758 CG GLU A 71 -11.585 -6.422 5.995 1.00 1.02 C ATOM 759 CD GLU A 71 -11.398 -6.002 7.190 1.00 1.00 C ATOM 760 OE1 GLU A 71 -10.604 -5.566 7.694 1.00 1.25 O ATOM 761 OE2 GLU A 71 -12.051 -6.107 7.634 1.00 1.42 O ATOM 0 H GLU A 71 -11.384 -4.504 2.715 1.00 0.57 H new ATOM 0 HA GLU A 71 -11.206 -3.940 5.506 1.00 0.63 H new ATOM 0 HB2 GLU A 71 -12.339 -5.865 4.223 1.00 0.73 H new ATOM 0 HB3 GLU A 71 -10.742 -6.587 4.183 1.00 0.73 H new ATOM 0 HG2 GLU A 71 -12.643 -6.683 5.986 1.00 1.02 H new ATOM 0 HG3 GLU A 71 -11.026 -7.357 5.970 1.00 1.02 H new ATOM 768 N LEU A 72 -8.543 -4.640 3.841 1.00 0.58 N ATOM 769 CA LEU A 72 -7.118 -4.603 3.914 1.00 0.64 C ATOM 770 C LEU A 72 -6.684 -3.353 4.637 1.00 0.62 C ATOM 771 O LEU A 72 -5.794 -3.364 5.456 1.00 0.68 O ATOM 772 CB LEU A 72 -6.528 -4.675 2.515 1.00 0.69 C ATOM 773 CG LEU A 72 -5.020 -4.760 2.415 1.00 0.83 C ATOM 774 CD1 LEU A 72 -4.573 -5.386 1.311 1.00 0.94 C ATOM 775 CD2 LEU A 72 -4.385 -3.580 2.405 1.00 0.87 C ATOM 0 H LEU A 72 -8.920 -4.693 2.895 1.00 0.58 H new ATOM 0 HA LEU A 72 -6.751 -5.463 4.474 1.00 0.64 H new ATOM 0 HB2 LEU A 72 -6.952 -5.544 2.012 1.00 0.69 H new ATOM 0 HB3 LEU A 72 -6.856 -3.795 1.962 1.00 0.69 H new ATOM 0 HG LEU A 72 -4.794 -5.321 3.322 1.00 0.83 H new ATOM 0 HD11 LEU A 72 -3.483 -5.403 1.318 1.00 0.94 H new ATOM 0 HD12 LEU A 72 -4.952 -6.408 1.294 1.00 0.94 H new ATOM 0 HD13 LEU A 72 -4.922 -4.855 0.425 1.00 0.94 H new ATOM 0 HD21 LEU A 72 -3.310 -3.746 2.331 1.00 0.87 H new ATOM 0 HD22 LEU A 72 -4.721 -2.993 1.550 1.00 0.87 H new ATOM 0 HD23 LEU A 72 -4.606 -3.040 3.326 1.00 0.87 H new ATOM 787 N MET A 73 -7.357 -2.282 4.365 1.00 0.62 N ATOM 788 CA MET A 73 -7.017 -1.033 4.974 1.00 0.71 C ATOM 789 C MET A 73 -7.742 -0.858 6.273 1.00 0.72 C ATOM 790 O MET A 73 -7.326 -0.139 7.123 1.00 0.82 O ATOM 791 CB MET A 73 -7.322 0.105 4.044 1.00 0.83 C ATOM 792 CG MET A 73 -7.183 0.399 3.173 1.00 0.80 C ATOM 793 SD MET A 73 -7.156 1.706 2.935 1.00 1.26 S ATOM 794 CE MET A 73 -6.782 2.901 3.829 1.00 0.72 C ATOM 0 H MET A 73 -8.149 -2.245 3.723 1.00 0.62 H new ATOM 0 HA MET A 73 -5.947 -1.035 5.180 1.00 0.71 H new ATOM 0 HB2 MET A 73 -8.409 0.143 4.107 1.00 0.83 H new ATOM 0 HB3 MET A 73 -6.940 0.951 4.615 1.00 0.83 H new ATOM 0 HG2 MET A 73 -6.236 -0.018 2.831 1.00 0.80 H new ATOM 0 HG3 MET A 73 -7.966 -0.034 2.550 1.00 0.80 H new ATOM 0 HE1 MET A 73 -7.606 3.615 3.846 1.00 0.72 H new ATOM 0 HE2 MET A 73 -6.585 2.550 4.842 1.00 0.72 H new ATOM 0 HE3 MET A 73 -5.890 3.386 3.433 1.00 0.72 H new ATOM 804 N ASN A 74 -8.822 -1.533 6.425 1.00 0.72 N ATOM 805 CA ASN A 74 -9.609 -1.429 7.623 1.00 0.81 C ATOM 806 C ASN A 74 -8.869 -1.986 8.811 1.00 0.79 C ATOM 807 O ASN A 74 -8.852 -1.393 9.875 1.00 0.84 O ATOM 808 CB ASN A 74 -10.927 -2.130 7.436 1.00 0.89 C ATOM 809 CG ASN A 74 -11.837 -1.936 8.536 1.00 1.11 C ATOM 810 OD1 ASN A 74 -11.872 -1.882 8.935 1.00 1.37 O flip ATOM 811 ND2 ASN A 74 -12.515 -1.836 9.003 1.00 1.76 N flip ATOM 0 H ASN A 74 -9.196 -2.177 5.728 1.00 0.72 H new ATOM 0 HA ASN A 74 -9.798 -0.374 7.820 1.00 0.81 H new ATOM 0 HB2 ASN A 74 -11.395 -1.771 6.519 1.00 0.89 H new ATOM 0 HB3 ASN A 74 -10.748 -3.197 7.306 1.00 0.89 H new ATOM 0 HD21 ASN A 74 -13.438 -1.839 8.569 1.00 1.76 H new ATOM 0 HD22 ASN A 74 -12.426 -1.710 10.011 1.00 1.76 H new ATOM 818 N GLU A 75 -8.267 -3.131 8.633 1.00 0.80 N ATOM 819 CA GLU A 75 -7.417 -3.684 9.653 1.00 0.88 C ATOM 820 C GLU A 75 -6.143 -2.888 9.860 1.00 0.79 C ATOM 821 O GLU A 75 -5.695 -2.731 10.981 1.00 0.81 O ATOM 822 CB GLU A 75 -7.067 -5.102 9.329 1.00 1.03 C ATOM 823 CG GLU A 75 -7.821 -5.901 9.187 1.00 1.55 C ATOM 824 CD GLU A 75 -7.580 -6.861 9.657 1.00 2.19 C ATOM 825 OE1 GLU A 75 -7.526 -7.202 10.425 1.00 2.60 O ATOM 826 OE2 GLU A 75 -7.444 -7.283 9.262 1.00 2.68 O ATOM 0 H GLU A 75 -8.349 -3.700 7.790 1.00 0.80 H new ATOM 0 HA GLU A 75 -7.986 -3.639 10.582 1.00 0.88 H new ATOM 0 HB2 GLU A 75 -6.477 -5.071 8.413 1.00 1.03 H new ATOM 0 HB3 GLU A 75 -6.404 -5.444 10.124 1.00 1.03 H new ATOM 0 HG2 GLU A 75 -8.775 -5.552 9.581 1.00 1.55 H new ATOM 0 HG3 GLU A 75 -7.958 -6.063 8.118 1.00 1.55 H new ATOM 833 N TYR A 76 -5.561 -2.386 8.789 1.00 0.75 N ATOM 834 CA TYR A 76 -4.278 -1.712 8.878 1.00 0.76 C ATOM 835 C TYR A 76 -4.403 -0.249 9.245 1.00 0.79 C ATOM 836 O TYR A 76 -3.644 0.259 9.986 1.00 1.00 O ATOM 837 CB TYR A 76 -3.513 -1.848 7.580 1.00 0.77 C ATOM 838 CG TYR A 76 -3.009 -3.075 7.222 1.00 0.77 C ATOM 839 CD1 TYR A 76 -3.519 -4.101 7.122 1.00 1.10 C ATOM 840 CD2 TYR A 76 -2.022 -3.206 6.983 1.00 1.21 C ATOM 841 CE1 TYR A 76 -3.061 -5.222 6.795 1.00 1.31 C ATOM 842 CE2 TYR A 76 -1.558 -4.324 6.657 1.00 1.52 C ATOM 843 CZ TYR A 76 -2.085 -5.329 6.550 1.00 1.31 C ATOM 844 OH TYR A 76 -1.620 -6.446 6.236 1.00 1.64 O ATOM 0 H TYR A 76 -5.954 -2.431 7.849 1.00 0.75 H new ATOM 0 HA TYR A 76 -3.730 -2.203 9.683 1.00 0.76 H new ATOM 0 HB2 TYR A 76 -4.170 -1.517 6.776 1.00 0.77 H new ATOM 0 HB3 TYR A 76 -2.678 -1.149 7.617 1.00 0.77 H new ATOM 0 HD1 TYR A 76 -4.575 -4.099 7.349 1.00 1.10 H new ATOM 0 HD2 TYR A 76 -1.359 -2.354 7.013 1.00 1.21 H new ATOM 0 HE1 TYR A 76 -3.715 -6.081 6.775 1.00 1.31 H new ATOM 0 HE2 TYR A 76 -0.499 -4.337 6.446 1.00 1.52 H new ATOM 0 HH TYR A 76 -2.319 -7.127 6.323 1.00 1.64 H new ATOM 854 N ASP A 77 -5.359 0.422 8.730 1.00 0.70 N ATOM 855 CA ASP A 77 -5.521 1.835 8.934 1.00 0.80 C ATOM 856 C ASP A 77 -5.836 2.119 10.265 1.00 1.08 C ATOM 857 O ASP A 77 -6.095 1.896 10.786 1.00 1.63 O ATOM 858 CB ASP A 77 -6.520 2.440 8.070 1.00 0.90 C ATOM 859 CG ASP A 77 -7.207 3.415 8.582 1.00 1.16 C ATOM 860 OD1 ASP A 77 -6.915 4.318 8.731 1.00 1.40 O ATOM 861 OD2 ASP A 77 -8.040 3.280 8.840 1.00 1.70 O ATOM 0 H ASP A 77 -6.078 0.007 8.137 1.00 0.70 H new ATOM 0 HA ASP A 77 -4.557 2.273 8.674 1.00 0.80 H new ATOM 0 HB2 ASP A 77 -6.020 2.807 7.174 1.00 0.90 H new ATOM 0 HB3 ASP A 77 -7.214 1.662 7.752 1.00 0.90 H new ATOM 926 N GLY A 82 -9.134 6.382 7.261 1.00 0.93 N ATOM 927 CA GLY A 82 -9.134 6.865 6.155 1.00 1.18 C ATOM 928 C GLY A 82 -8.010 6.646 5.236 1.00 0.95 C ATOM 929 O GLY A 82 -8.192 6.270 4.135 1.00 1.00 O ATOM 0 HA2 GLY A 82 -10.033 6.510 5.651 1.00 1.18 H new ATOM 0 HA3 GLY A 82 -9.242 7.943 6.277 1.00 1.18 H new ATOM 933 N TYR A 83 -6.844 6.872 5.695 1.00 0.80 N ATOM 934 CA TYR A 83 -5.676 6.698 4.908 1.00 0.59 C ATOM 935 C TYR A 83 -4.609 6.004 5.712 1.00 0.50 C ATOM 936 O TYR A 83 -4.667 5.941 6.916 1.00 0.61 O ATOM 937 CB TYR A 83 -5.137 8.002 4.423 1.00 0.65 C ATOM 938 CG TYR A 83 -5.839 8.968 3.928 1.00 0.79 C ATOM 939 CD1 TYR A 83 -6.627 9.765 4.607 1.00 1.05 C ATOM 940 CD2 TYR A 83 -5.716 9.084 2.782 1.00 1.09 C ATOM 941 CE1 TYR A 83 -7.272 10.649 4.158 1.00 1.39 C ATOM 942 CE2 TYR A 83 -6.355 9.966 2.327 1.00 1.49 C ATOM 943 CZ TYR A 83 -7.093 10.754 2.999 1.00 1.58 C ATOM 944 OH TYR A 83 -7.774 11.624 2.567 1.00 2.03 O ATOM 0 H TYR A 83 -6.663 7.190 6.647 1.00 0.80 H new ATOM 0 HA TYR A 83 -5.955 6.093 4.045 1.00 0.59 H new ATOM 0 HB2 TYR A 83 -4.595 8.431 5.266 1.00 0.65 H new ATOM 0 HB3 TYR A 83 -4.397 7.753 3.662 1.00 0.65 H new ATOM 0 HD1 TYR A 83 -6.693 9.600 5.672 1.00 1.05 H new ATOM 0 HD2 TYR A 83 -5.078 8.447 2.187 1.00 1.09 H new ATOM 0 HE1 TYR A 83 -7.936 11.276 4.734 1.00 1.39 H new ATOM 0 HE2 TYR A 83 -6.309 10.115 1.258 1.00 1.49 H new ATOM 0 HH TYR A 83 -7.622 11.710 1.603 1.00 2.03 H new ATOM 954 N ILE A 84 -3.627 5.509 5.037 1.00 0.43 N ATOM 955 CA ILE A 84 -2.490 4.884 5.672 1.00 0.40 C ATOM 956 C ILE A 84 -1.243 5.700 5.427 1.00 0.38 C ATOM 957 O ILE A 84 -1.212 6.531 4.530 1.00 0.44 O ATOM 958 CB ILE A 84 -2.262 3.464 5.157 1.00 0.49 C ATOM 959 CG1 ILE A 84 -2.062 3.484 3.672 1.00 0.62 C ATOM 960 CG2 ILE A 84 -3.405 2.570 5.537 1.00 0.58 C ATOM 961 CD1 ILE A 84 -2.378 2.323 2.941 1.00 0.67 C ATOM 0 H ILE A 84 -3.580 5.521 4.018 1.00 0.43 H new ATOM 0 HA ILE A 84 -2.704 4.835 6.740 1.00 0.40 H new ATOM 0 HB ILE A 84 -1.361 3.062 5.621 1.00 0.49 H new ATOM 0 HG12 ILE A 84 -2.656 4.304 3.267 1.00 0.62 H new ATOM 0 HG13 ILE A 84 -1.016 3.723 3.480 1.00 0.62 H new ATOM 0 HG21 ILE A 84 -3.221 1.564 5.160 1.00 0.58 H new ATOM 0 HG22 ILE A 84 -3.498 2.539 6.623 1.00 0.58 H new ATOM 0 HG23 ILE A 84 -4.328 2.956 5.105 1.00 0.58 H new ATOM 0 HD11 ILE A 84 -2.180 2.494 1.883 1.00 0.67 H new ATOM 0 HD12 ILE A 84 -1.767 1.493 3.295 1.00 0.67 H new ATOM 0 HD13 ILE A 84 -3.432 2.082 3.079 1.00 0.67 H new ATOM 973 N GLY A 85 -0.220 5.458 6.213 1.00 0.39 N ATOM 974 CA GLY A 85 1.010 6.190 6.071 1.00 0.44 C ATOM 975 C GLY A 85 2.066 5.374 5.376 1.00 0.40 C ATOM 976 O GLY A 85 1.902 4.175 5.207 1.00 0.37 O ATOM 0 H GLY A 85 -0.218 4.759 6.956 1.00 0.39 H new ATOM 0 HA2 GLY A 85 0.826 7.104 5.507 1.00 0.44 H new ATOM 0 HA3 GLY A 85 1.371 6.490 7.055 1.00 0.44 H new ATOM 980 N PHE A 86 3.139 6.022 4.954 1.00 0.43 N ATOM 981 CA PHE A 86 4.213 5.361 4.243 1.00 0.41 C ATOM 982 C PHE A 86 4.759 4.187 5.038 1.00 0.44 C ATOM 983 O PHE A 86 5.107 3.161 4.473 1.00 0.46 O ATOM 984 CB PHE A 86 5.329 6.351 3.937 1.00 0.46 C ATOM 985 CG PHE A 86 6.507 5.721 3.290 1.00 0.50 C ATOM 986 CD1 PHE A 86 6.455 5.296 2.006 1.00 0.55 C ATOM 987 CD2 PHE A 86 7.663 5.556 3.967 1.00 0.63 C ATOM 988 CE1 PHE A 86 7.535 4.718 1.407 1.00 0.63 C ATOM 989 CE2 PHE A 86 8.747 4.979 3.373 1.00 0.70 C ATOM 990 CZ PHE A 86 8.664 4.508 2.105 1.00 0.65 C ATOM 0 H PHE A 86 3.287 7.021 5.096 1.00 0.43 H new ATOM 0 HA PHE A 86 3.810 4.976 3.306 1.00 0.41 H new ATOM 0 HB2 PHE A 86 4.942 7.136 3.287 1.00 0.46 H new ATOM 0 HB3 PHE A 86 5.645 6.831 4.863 1.00 0.46 H new ATOM 0 HD1 PHE A 86 5.540 5.417 1.445 1.00 0.55 H new ATOM 0 HD2 PHE A 86 7.731 5.885 4.993 1.00 0.63 H new ATOM 0 HE1 PHE A 86 7.483 4.428 0.368 1.00 0.63 H new ATOM 0 HE2 PHE A 86 9.677 4.897 3.916 1.00 0.70 H new ATOM 0 HZ PHE A 86 9.491 3.973 1.663 1.00 0.65 H new ATOM 1000 N ASP A 87 4.813 4.337 6.347 1.00 0.51 N ATOM 1001 CA ASP A 87 5.318 3.292 7.217 1.00 0.58 C ATOM 1002 C ASP A 87 4.450 2.053 7.143 1.00 0.54 C ATOM 1003 O ASP A 87 4.940 0.942 7.223 1.00 0.62 O ATOM 1004 CB ASP A 87 5.390 3.777 8.648 1.00 0.69 C ATOM 1005 CG ASP A 87 5.737 3.650 9.324 1.00 1.33 C ATOM 1006 OD1 ASP A 87 6.611 3.825 9.397 1.00 1.74 O ATOM 1007 OD2 ASP A 87 5.140 3.377 9.787 1.00 1.95 O ATOM 0 H ASP A 87 4.511 5.180 6.835 1.00 0.51 H new ATOM 0 HA ASP A 87 6.321 3.036 6.876 1.00 0.58 H new ATOM 0 HB2 ASP A 87 5.615 4.833 8.496 1.00 0.69 H new ATOM 0 HB3 ASP A 87 4.342 3.713 8.940 1.00 0.69 H new ATOM 1012 N ASP A 88 3.162 2.254 6.963 1.00 0.50 N ATOM 1013 CA ASP A 88 2.223 1.153 6.865 1.00 0.55 C ATOM 1014 C ASP A 88 2.267 0.559 5.470 1.00 0.57 C ATOM 1015 O ASP A 88 2.047 -0.598 5.281 1.00 0.76 O ATOM 1016 CB ASP A 88 0.806 1.622 7.173 1.00 0.59 C ATOM 1017 CG ASP A 88 0.473 1.659 8.164 1.00 1.20 C ATOM 1018 OD1 ASP A 88 0.391 1.068 9.224 1.00 1.09 O ATOM 1019 OD2 ASP A 88 0.287 2.281 7.887 1.00 2.11 O ATOM 0 H ASP A 88 2.737 3.178 6.881 1.00 0.50 H new ATOM 0 HA ASP A 88 2.507 0.395 7.595 1.00 0.55 H new ATOM 0 HB2 ASP A 88 0.698 2.623 6.756 1.00 0.59 H new ATOM 0 HB3 ASP A 88 0.123 0.973 6.625 1.00 0.59 H new ATOM 1024 N PHE A 89 2.581 1.371 4.502 1.00 0.49 N ATOM 1025 CA PHE A 89 2.646 0.977 3.108 1.00 0.49 C ATOM 1026 C PHE A 89 3.877 0.122 2.865 1.00 0.48 C ATOM 1027 O PHE A 89 3.882 -0.797 2.046 1.00 0.49 O ATOM 1028 CB PHE A 89 2.702 2.237 2.253 1.00 0.48 C ATOM 1029 CG PHE A 89 2.952 1.988 0.805 1.00 0.49 C ATOM 1030 CD1 PHE A 89 1.951 1.513 -0.001 1.00 0.58 C ATOM 1031 CD2 PHE A 89 4.188 2.224 0.254 1.00 0.45 C ATOM 1032 CE1 PHE A 89 2.176 1.278 -1.335 1.00 0.61 C ATOM 1033 CE2 PHE A 89 4.423 1.992 -1.078 1.00 0.47 C ATOM 1034 CZ PHE A 89 3.442 1.540 -1.878 1.00 0.55 C ATOM 0 H PHE A 89 2.806 2.354 4.656 1.00 0.49 H new ATOM 0 HA PHE A 89 1.766 0.390 2.845 1.00 0.49 H new ATOM 0 HB2 PHE A 89 1.760 2.776 2.359 1.00 0.48 H new ATOM 0 HB3 PHE A 89 3.487 2.888 2.638 1.00 0.48 H new ATOM 0 HD1 PHE A 89 0.974 1.321 0.418 1.00 0.58 H new ATOM 0 HD2 PHE A 89 4.986 2.598 0.878 1.00 0.45 H new ATOM 0 HE1 PHE A 89 1.384 0.894 -1.961 1.00 0.61 H new ATOM 0 HE2 PHE A 89 5.406 2.174 -1.487 1.00 0.47 H new ATOM 0 HZ PHE A 89 3.627 1.380 -2.930 1.00 0.55 H new ATOM 1044 N LEU A 90 4.910 0.444 3.607 1.00 0.46 N ATOM 1045 CA LEU A 90 6.190 -0.212 3.505 1.00 0.45 C ATOM 1046 C LEU A 90 6.084 -1.682 3.832 1.00 0.45 C ATOM 1047 O LEU A 90 6.582 -2.526 3.096 1.00 0.47 O ATOM 1048 CB LEU A 90 7.136 0.462 4.468 1.00 0.46 C ATOM 1049 CG LEU A 90 8.506 0.645 4.011 1.00 0.58 C ATOM 1050 CD1 LEU A 90 9.157 1.299 4.304 1.00 1.22 C ATOM 1051 CD2 LEU A 90 9.332 0.027 4.006 1.00 0.97 C ATOM 0 H LEU A 90 4.883 1.182 4.310 1.00 0.46 H new ATOM 0 HA LEU A 90 6.556 -0.132 2.481 1.00 0.45 H new ATOM 0 HB2 LEU A 90 6.727 1.440 4.720 1.00 0.46 H new ATOM 0 HB3 LEU A 90 7.158 -0.121 5.389 1.00 0.46 H new ATOM 0 HG LEU A 90 7.792 0.711 3.190 1.00 0.58 H new ATOM 0 HD11 LEU A 90 10.088 1.157 3.754 1.00 1.22 H new ATOM 0 HD12 LEU A 90 8.774 2.302 4.117 1.00 1.22 H new ATOM 0 HD13 LEU A 90 9.343 1.174 5.371 1.00 1.22 H new ATOM 0 HD21 LEU A 90 10.179 0.556 3.569 1.00 0.97 H new ATOM 0 HD22 LEU A 90 9.574 -0.265 5.028 1.00 0.97 H new ATOM 0 HD23 LEU A 90 9.116 -0.864 3.416 1.00 0.97 H new ATOM 1063 N ASP A 91 5.402 -1.981 4.921 1.00 0.48 N ATOM 1064 CA ASP A 91 5.279 -3.346 5.397 1.00 0.53 C ATOM 1065 C ASP A 91 4.406 -4.178 4.481 1.00 0.56 C ATOM 1066 O ASP A 91 4.223 -5.359 4.703 1.00 0.63 O ATOM 1067 CB ASP A 91 4.731 -3.382 6.809 1.00 0.57 C ATOM 1068 CG ASP A 91 4.946 -3.913 7.558 1.00 0.94 C ATOM 1069 OD1 ASP A 91 5.650 -3.903 7.879 1.00 1.55 O ATOM 1070 OD2 ASP A 91 4.416 -4.347 7.833 1.00 1.61 O ATOM 0 H ASP A 91 4.921 -1.290 5.497 1.00 0.48 H new ATOM 0 HA ASP A 91 6.280 -3.777 5.398 1.00 0.53 H new ATOM 0 HB2 ASP A 91 4.858 -2.360 7.166 1.00 0.57 H new ATOM 0 HB3 ASP A 91 3.661 -3.542 6.672 1.00 0.57 H new ATOM 1075 N ILE A 92 3.860 -3.535 3.472 1.00 0.55 N ATOM 1076 CA ILE A 92 3.034 -4.180 2.466 1.00 0.58 C ATOM 1077 C ILE A 92 3.862 -4.565 1.272 1.00 0.55 C ATOM 1078 O ILE A 92 3.734 -5.652 0.720 1.00 0.62 O ATOM 1079 CB ILE A 92 1.944 -3.216 2.036 1.00 0.60 C ATOM 1080 CG1 ILE A 92 1.181 -2.801 3.265 1.00 0.68 C ATOM 1081 CG2 ILE A 92 1.041 -3.841 0.993 1.00 0.61 C ATOM 1082 CD1 ILE A 92 0.207 -2.672 3.366 1.00 1.37 C ATOM 0 H ILE A 92 3.977 -2.533 3.322 1.00 0.55 H new ATOM 0 HA ILE A 92 2.594 -5.083 2.889 1.00 0.58 H new ATOM 0 HB ILE A 92 2.383 -2.335 1.567 1.00 0.60 H new ATOM 0 HG12 ILE A 92 1.450 -3.534 4.026 1.00 0.68 H new ATOM 0 HG13 ILE A 92 1.625 -1.852 3.566 1.00 0.68 H new ATOM 0 HG21 ILE A 92 0.270 -3.127 0.704 1.00 0.61 H new ATOM 0 HG22 ILE A 92 1.630 -4.113 0.117 1.00 0.61 H new ATOM 0 HG23 ILE A 92 0.572 -4.734 1.406 1.00 0.61 H new ATOM 0 HD11 ILE A 92 -0.016 -2.369 4.389 1.00 1.37 H new ATOM 0 HD12 ILE A 92 -0.131 -1.898 2.677 1.00 1.37 H new ATOM 0 HD13 ILE A 92 -0.309 -3.606 3.143 1.00 1.37 H new ATOM 1094 N MET A 93 4.726 -3.674 0.883 1.00 0.48 N ATOM 1095 CA MET A 93 5.677 -3.973 -0.150 1.00 0.47 C ATOM 1096 C MET A 93 6.681 -4.965 0.378 1.00 0.47 C ATOM 1097 O MET A 93 7.337 -5.660 -0.378 1.00 0.51 O ATOM 1098 CB MET A 93 6.345 -2.710 -0.632 1.00 0.49 C ATOM 1099 CG MET A 93 5.379 -1.758 -1.268 1.00 0.61 C ATOM 1100 SD MET A 93 6.136 -0.622 -2.392 1.00 0.56 S ATOM 1101 CE MET A 93 6.812 -1.752 -3.545 1.00 0.57 C ATOM 0 H MET A 93 4.793 -2.731 1.266 1.00 0.48 H new ATOM 0 HA MET A 93 5.167 -4.415 -1.006 1.00 0.47 H new ATOM 0 HB2 MET A 93 6.835 -2.218 0.208 1.00 0.49 H new ATOM 0 HB3 MET A 93 7.124 -2.966 -1.350 1.00 0.49 H new ATOM 0 HG2 MET A 93 4.617 -2.328 -1.800 1.00 0.61 H new ATOM 0 HG3 MET A 93 4.868 -1.196 -0.486 1.00 0.61 H new ATOM 0 HE1 MET A 93 6.684 -1.362 -4.555 1.00 0.57 H new ATOM 0 HE2 MET A 93 7.874 -1.888 -3.341 1.00 0.57 H new ATOM 0 HE3 MET A 93 6.300 -2.710 -3.458 1.00 0.57 H new ATOM 1111 N THR A 94 6.788 -5.024 1.692 1.00 0.48 N ATOM 1112 CA THR A 94 7.547 -6.070 2.332 1.00 0.56 C ATOM 1113 C THR A 94 6.639 -7.206 2.774 1.00 0.64 C ATOM 1114 O THR A 94 7.105 -8.275 3.094 1.00 0.77 O ATOM 1115 CB THR A 94 8.329 -5.542 3.537 1.00 0.60 C ATOM 1116 OG1 THR A 94 7.436 -5.041 4.520 1.00 0.64 O ATOM 1117 CG2 THR A 94 9.278 -4.447 3.113 1.00 0.59 C ATOM 0 H THR A 94 6.357 -4.358 2.333 1.00 0.48 H new ATOM 0 HA THR A 94 8.258 -6.445 1.596 1.00 0.56 H new ATOM 0 HB THR A 94 8.904 -6.366 3.959 1.00 0.60 H new ATOM 0 HG1 THR A 94 7.908 -4.946 5.373 1.00 0.64 H new ATOM 0 HG21 THR A 94 9.826 -4.083 3.982 1.00 0.59 H new ATOM 0 HG22 THR A 94 9.982 -4.839 2.379 1.00 0.59 H new ATOM 0 HG23 THR A 94 8.713 -3.627 2.671 1.00 0.59 H new ATOM 1125 N GLU A 95 5.339 -6.972 2.778 1.00 0.62 N ATOM 1126 CA GLU A 95 4.382 -7.953 3.261 1.00 0.71 C ATOM 1127 C GLU A 95 4.478 -9.233 2.476 1.00 0.70 C ATOM 1128 O GLU A 95 4.779 -10.292 3.007 1.00 0.75 O ATOM 1129 CB GLU A 95 2.959 -7.445 3.164 1.00 0.75 C ATOM 1130 CG GLU A 95 1.951 -8.388 3.757 1.00 0.91 C ATOM 1131 CD GLU A 95 1.346 -8.344 4.463 1.00 1.21 C ATOM 1132 OE1 GLU A 95 1.238 -8.000 5.320 1.00 1.47 O ATOM 1133 OE2 GLU A 95 0.976 -8.663 4.169 1.00 2.02 O ATOM 0 H GLU A 95 4.918 -6.103 2.449 1.00 0.62 H new ATOM 0 HA GLU A 95 4.630 -8.135 4.307 1.00 0.71 H new ATOM 0 HB2 GLU A 95 2.889 -6.483 3.671 1.00 0.75 H new ATOM 0 HB3 GLU A 95 2.713 -7.272 2.116 1.00 0.75 H new ATOM 0 HG2 GLU A 95 1.321 -8.646 2.906 1.00 0.91 H new ATOM 0 HG3 GLU A 95 2.545 -9.271 3.993 1.00 0.91 H new ATOM 1140 N LYS A 96 4.261 -9.107 1.193 1.00 0.66 N ATOM 1141 CA LYS A 96 4.091 -10.249 0.336 1.00 0.69 C ATOM 1142 C LYS A 96 5.387 -11.012 0.099 1.00 0.73 C ATOM 1143 O LYS A 96 5.359 -12.063 -0.492 1.00 0.84 O ATOM 1144 CB LYS A 96 3.450 -9.833 -0.984 1.00 0.69 C ATOM 1145 CG LYS A 96 4.041 -8.589 -1.592 1.00 0.68 C ATOM 1146 CD LYS A 96 5.409 -8.820 -2.101 1.00 0.77 C ATOM 1147 CE LYS A 96 6.331 -7.839 -2.082 1.00 0.68 C ATOM 1148 NZ LYS A 96 6.254 -7.098 -3.213 1.00 0.98 N ATOM 0 H LYS A 96 4.197 -8.209 0.713 1.00 0.66 H new ATOM 0 HA LYS A 96 3.423 -10.937 0.853 1.00 0.69 H new ATOM 0 HB2 LYS A 96 3.546 -10.653 -1.696 1.00 0.69 H new ATOM 0 HB3 LYS A 96 2.384 -9.674 -0.823 1.00 0.69 H new ATOM 0 HG2 LYS A 96 3.404 -8.245 -2.407 1.00 0.68 H new ATOM 0 HG3 LYS A 96 4.061 -7.795 -0.846 1.00 0.68 H new ATOM 0 HD2 LYS A 96 5.822 -9.657 -1.538 1.00 0.77 H new ATOM 0 HD3 LYS A 96 5.313 -9.148 -3.136 1.00 0.77 H new ATOM 0 HE2 LYS A 96 6.176 -7.202 -1.211 1.00 0.68 H new ATOM 0 HE3 LYS A 96 7.328 -8.270 -1.989 1.00 0.68 H new ATOM 0 HZ1 LYS A 96 6.887 -6.277 -3.134 1.00 0.98 H new ATOM 0 HZ2 LYS A 96 6.539 -7.678 -4.028 1.00 0.98 H new ATOM 0 HZ3 LYS A 96 5.276 -6.770 -3.347 1.00 0.98 H new ATOM 1162 N ILE A 97 6.524 -10.474 0.518 1.00 0.69 N ATOM 1163 CA ILE A 97 7.783 -11.187 0.376 1.00 0.77 C ATOM 1164 C ILE A 97 8.168 -11.912 1.639 1.00 0.85 C ATOM 1165 O ILE A 97 8.673 -13.005 1.593 1.00 0.94 O ATOM 1166 CB ILE A 97 8.951 -10.300 -0.089 1.00 0.77 C ATOM 1167 CG1 ILE A 97 8.993 -8.972 0.640 1.00 0.72 C ATOM 1168 CG2 ILE A 97 8.895 -10.089 -1.575 1.00 0.81 C ATOM 1169 CD1 ILE A 97 9.750 -9.022 1.925 1.00 0.77 C ATOM 0 H ILE A 97 6.600 -9.555 0.955 1.00 0.69 H new ATOM 0 HA ILE A 97 7.598 -11.916 -0.413 1.00 0.77 H new ATOM 0 HB ILE A 97 9.872 -10.828 0.158 1.00 0.77 H new ATOM 0 HG12 ILE A 97 9.446 -8.224 -0.010 1.00 0.72 H new ATOM 0 HG13 ILE A 97 7.973 -8.644 0.841 1.00 0.72 H new ATOM 0 HG21 ILE A 97 9.729 -9.459 -1.885 1.00 0.81 H new ATOM 0 HG22 ILE A 97 8.959 -11.052 -2.082 1.00 0.81 H new ATOM 0 HG23 ILE A 97 7.956 -9.602 -1.838 1.00 0.81 H new ATOM 0 HD11 ILE A 97 9.739 -8.037 2.392 1.00 0.77 H new ATOM 0 HD12 ILE A 97 9.285 -9.746 2.594 1.00 0.77 H new ATOM 0 HD13 ILE A 97 10.780 -9.319 1.729 1.00 0.77 H new ATOM 1181 N LYS A 98 7.927 -11.307 2.765 1.00 0.88 N ATOM 1182 CA LYS A 98 8.264 -11.901 4.026 1.00 1.03 C ATOM 1183 C LYS A 98 7.236 -12.908 4.433 1.00 1.06 C ATOM 1184 O LYS A 98 7.543 -13.879 5.051 1.00 1.21 O ATOM 1185 CB LYS A 98 8.435 -10.849 5.062 1.00 1.18 C ATOM 1186 CG LYS A 98 7.706 -10.478 5.896 1.00 1.35 C ATOM 1187 CD LYS A 98 6.814 -9.924 6.526 1.00 1.14 C ATOM 1188 CE LYS A 98 6.104 -8.883 5.955 1.00 1.01 C ATOM 1189 NZ LYS A 98 5.817 -7.813 6.670 1.00 1.16 N ATOM 0 H LYS A 98 7.491 -10.388 2.835 1.00 0.88 H new ATOM 0 HA LYS A 98 9.212 -12.428 3.920 1.00 1.03 H new ATOM 0 HB2 LYS A 98 9.336 -11.143 5.601 1.00 1.18 H new ATOM 0 HB3 LYS A 98 8.681 -9.950 4.497 1.00 1.18 H new ATOM 0 HG2 LYS A 98 7.426 -11.481 6.217 1.00 1.35 H new ATOM 0 HG3 LYS A 98 8.502 -10.141 6.561 1.00 1.35 H new ATOM 0 HD2 LYS A 98 6.093 -10.691 6.808 1.00 1.14 H new ATOM 0 HD3 LYS A 98 7.256 -9.547 7.448 1.00 1.14 H new ATOM 0 HE2 LYS A 98 6.664 -8.549 5.081 1.00 1.01 H new ATOM 0 HE3 LYS A 98 5.162 -9.293 5.592 1.00 1.01 H new ATOM 0 HZ1 LYS A 98 4.952 -7.370 6.300 1.00 1.16 H new ATOM 0 HZ2 LYS A 98 5.668 -8.088 7.662 1.00 1.16 H new ATOM 0 HZ3 LYS A 98 6.604 -7.136 6.613 1.00 1.16 H new ATOM 1203 N ASN A 99 6.016 -12.672 4.063 1.00 0.98 N ATOM 1204 CA ASN A 99 4.967 -13.619 4.243 1.00 1.07 C ATOM 1205 C ASN A 99 4.590 -14.151 2.910 1.00 1.13 C ATOM 1206 O ASN A 99 3.610 -14.487 2.668 1.00 1.42 O ATOM 1207 CB ASN A 99 3.790 -12.998 4.921 1.00 1.14 C ATOM 1208 CG ASN A 99 2.779 -13.982 5.367 1.00 1.30 C ATOM 1209 OD1 ASN A 99 2.610 -14.364 6.046 1.00 1.80 O ATOM 1210 ND2 ASN A 99 2.096 -14.390 5.000 1.00 1.50 N ATOM 0 H ASN A 99 5.719 -11.802 3.621 1.00 0.98 H new ATOM 0 HA ASN A 99 5.311 -14.431 4.884 1.00 1.07 H new ATOM 0 HB2 ASN A 99 4.136 -12.428 5.783 1.00 1.14 H new ATOM 0 HB3 ASN A 99 3.320 -12.290 4.239 1.00 1.14 H new ATOM 0 HD21 ASN A 99 1.533 -15.038 5.551 1.00 1.50 H new ATOM 0 HD22 ASN A 99 1.864 -14.217 4.022 1.00 1.50 H new ATOM 1217 N ARG A 100 5.411 -14.204 2.042 1.00 1.05 N ATOM 1218 CA ARG A 100 5.197 -14.647 0.702 1.00 1.13 C ATOM 1219 C ARG A 100 4.464 -15.887 0.691 1.00 1.43 C ATOM 1220 O ARG A 100 3.993 -16.442 -0.094 1.00 1.52 O ATOM 1221 CB ARG A 100 6.460 -14.791 -0.047 1.00 1.12 C ATOM 1222 CG ARG A 100 7.098 -15.503 -0.307 1.00 1.52 C ATOM 1223 CD ARG A 100 8.193 -15.436 -1.135 1.00 1.59 C ATOM 1224 NE ARG A 100 8.787 -15.942 -1.050 1.00 2.07 N ATOM 1225 CZ ARG A 100 9.587 -16.085 -1.606 1.00 2.45 C ATOM 1226 NH1 ARG A 100 9.889 -15.760 -2.261 1.00 2.35 N ATOM 1227 NH2 ARG A 100 10.084 -16.553 -1.498 1.00 3.32 N ATOM 0 H ARG A 100 6.377 -13.921 2.204 1.00 1.05 H new ATOM 0 HA ARG A 100 4.608 -13.879 0.200 1.00 1.13 H new ATOM 0 HB2 ARG A 100 6.203 -14.353 -1.011 1.00 1.12 H new ATOM 0 HB3 ARG A 100 7.109 -14.080 0.464 1.00 1.12 H new ATOM 0 HG2 ARG A 100 7.488 -15.883 0.637 1.00 1.52 H new ATOM 0 HG3 ARG A 100 6.476 -16.289 -0.734 1.00 1.52 H new ATOM 0 HD2 ARG A 100 7.830 -15.535 -2.158 1.00 1.59 H new ATOM 0 HD3 ARG A 100 8.608 -14.433 -1.039 1.00 1.59 H new ATOM 0 HE ARG A 100 8.719 -16.549 -0.233 1.00 2.07 H new ATOM 0 HH11 ARG A 100 9.400 -14.992 -2.721 1.00 2.35 H new ATOM 0 HH12 ARG A 100 10.767 -16.109 -2.645 1.00 2.35 H new ATOM 0 HH21 ARG A 100 10.028 -17.181 -0.696 1.00 3.32 H new ATOM 0 HH22 ARG A 100 10.874 -16.616 -2.141 1.00 3.32 H new