USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 467 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 58 GLN : amide:sc= 0 K(o=0,f=-4.4!) USER MOD Set 1.2: A 59 MET CE :methyl -178:sc= 0 (180deg=0) USER MOD Set 2.1: A 56 HIS : no HD1:sc= -1.38 K(o=-9.2,f=-6.1) USER MOD Set 2.2: A 57 GLN : amide:sc= -7.78! K(o=-9.2!,f=-3.6) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0768 USER MOD Single : A 12 GLN : amide:sc= -0.106 K(o=-0.11,f=-0.78) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -2.8! K(o=-2.8!,f=-0.86) USER MOD Single : A 24 GLN : amide:sc= -2.75 K(o=-2.7,f=-3.7!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -1.02 K(o=-1,f=-2.7) USER MOD Single : A 32 THR OG1 : rot 129:sc= -0.449 USER MOD Single : A 41 THR OG1 : rot 60:sc= 1.79 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 TYR OH : rot 165:sc= -0.284 USER MOD Single : A 45 GLN : amide:sc= -0.329 X(o=-0.33,f=-0.03) USER MOD Single : A 49 GLN : amide:sc= -4.56! C(o=-4.6!,f=-1.9!) USER MOD Single : A 52 THR OG1 : rot 63:sc= -0.169 USER MOD Single : A 54 HIS : no HD1:sc= -0.0666 X(o=-0.067,f=-0.059) USER MOD Single : A 65 LYS NZ :NH3+ -159:sc= -0.0901 (180deg=-0.608) USER MOD ----------------------------------------------------------------- ATOM 90 N SER A 7 -6.413 -3.107 -5.724 1.00 0.00 N ATOM 91 CA SER A 7 -5.884 -2.287 -6.819 1.00 0.00 C ATOM 92 C SER A 7 -5.873 -0.800 -6.450 1.00 0.00 C ATOM 93 O SER A 7 -5.094 -0.022 -7.003 1.00 0.00 O ATOM 94 CB SER A 7 -6.736 -2.506 -8.081 1.00 0.00 C ATOM 95 OG SER A 7 -6.188 -1.754 -9.155 1.00 0.00 O ATOM 0 HA SER A 7 -4.855 -2.592 -7.008 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.760 -3.565 -8.338 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.766 -2.200 -7.896 1.00 0.00 H new ATOM 0 HG SER A 7 -6.728 -1.893 -9.961 1.00 0.00 H new ATOM 101 N GLU A 8 -6.731 -0.427 -5.489 1.00 0.00 N ATOM 102 CA GLU A 8 -6.809 0.962 -5.021 1.00 0.00 C ATOM 103 C GLU A 8 -5.510 1.341 -4.283 1.00 0.00 C ATOM 104 O GLU A 8 -4.924 2.396 -4.539 1.00 0.00 O ATOM 105 CB GLU A 8 -8.040 1.110 -4.076 1.00 0.00 C ATOM 106 CG GLU A 8 -9.368 0.752 -4.817 1.00 0.00 C ATOM 107 CD GLU A 8 -9.648 1.725 -5.977 1.00 0.00 C ATOM 108 OE1 GLU A 8 -9.541 2.918 -5.758 1.00 0.00 O ATOM 109 OE2 GLU A 8 -9.966 1.260 -7.064 1.00 0.00 O ATOM 0 H GLU A 8 -7.377 -1.065 -5.024 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.927 1.634 -5.871 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.917 0.460 -3.210 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.094 2.132 -3.702 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.308 -0.266 -5.201 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.198 0.778 -4.111 1.00 0.00 H new ATOM 116 N SER A 9 -5.051 0.463 -3.379 1.00 0.00 N ATOM 117 CA SER A 9 -3.813 0.707 -2.614 1.00 0.00 C ATOM 118 C SER A 9 -2.610 0.796 -3.549 1.00 0.00 C ATOM 119 O SER A 9 -1.736 1.650 -3.380 1.00 0.00 O ATOM 120 CB SER A 9 -3.577 -0.434 -1.602 1.00 0.00 C ATOM 121 OG SER A 9 -3.432 -1.659 -2.302 1.00 0.00 O ATOM 0 H SER A 9 -5.514 -0.419 -3.158 1.00 0.00 H new ATOM 0 HA SER A 9 -3.927 1.652 -2.083 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.684 -0.232 -1.011 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.413 -0.497 -0.906 1.00 0.00 H new ATOM 0 HG SER A 9 -3.280 -2.385 -1.662 1.00 0.00 H new ATOM 127 N LEU A 10 -2.568 -0.111 -4.532 1.00 0.00 N ATOM 128 CA LEU A 10 -1.460 -0.159 -5.497 1.00 0.00 C ATOM 129 C LEU A 10 -1.437 1.107 -6.358 1.00 0.00 C ATOM 130 O LEU A 10 -0.370 1.621 -6.698 1.00 0.00 O ATOM 131 CB LEU A 10 -1.585 -1.425 -6.398 1.00 0.00 C ATOM 132 CG LEU A 10 -1.778 -2.728 -5.535 1.00 0.00 C ATOM 133 CD1 LEU A 10 -1.883 -3.966 -6.476 1.00 0.00 C ATOM 134 CD2 LEU A 10 -0.609 -2.933 -4.499 1.00 0.00 C ATOM 0 H LEU A 10 -3.286 -0.820 -4.681 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.523 -0.213 -4.943 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.430 -1.308 -7.077 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.692 -1.524 -7.015 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.700 -2.616 -4.964 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.017 -4.867 -5.878 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.736 -3.844 -7.144 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.970 -4.054 -7.065 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.785 -3.844 -3.927 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.338 -3.017 -5.031 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.570 -2.080 -3.821 1.00 0.00 H new ATOM 146 N ARG A 11 -2.630 1.603 -6.709 1.00 0.00 N ATOM 147 CA ARG A 11 -2.754 2.811 -7.542 1.00 0.00 C ATOM 148 C ARG A 11 -2.073 3.996 -6.850 1.00 0.00 C ATOM 149 O ARG A 11 -1.339 4.755 -7.487 1.00 0.00 O ATOM 150 CB ARG A 11 -4.259 3.110 -7.787 1.00 0.00 C ATOM 151 CG ARG A 11 -4.454 4.319 -8.755 1.00 0.00 C ATOM 152 CD ARG A 11 -5.956 4.588 -8.995 1.00 0.00 C ATOM 153 NE ARG A 11 -6.102 5.731 -9.907 1.00 0.00 N ATOM 154 CZ ARG A 11 -7.295 6.171 -10.330 1.00 0.00 C ATOM 155 NH1 ARG A 11 -8.403 5.596 -9.934 1.00 0.00 N ATOM 156 NH2 ARG A 11 -7.350 7.186 -11.144 1.00 0.00 N ATOM 0 H ARG A 11 -3.521 1.190 -6.432 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.263 2.648 -8.502 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.743 2.227 -8.205 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.748 3.322 -6.836 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.983 5.208 -8.335 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.960 4.115 -9.705 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.433 3.705 -9.420 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.456 4.796 -8.049 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.261 6.209 -10.231 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.365 4.802 -9.295 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.304 5.942 -10.265 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.490 7.638 -11.454 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.253 7.529 -11.472 1.00 0.00 H new ATOM 170 N GLN A 12 -2.312 4.132 -5.534 1.00 0.00 N ATOM 171 CA GLN A 12 -1.711 5.216 -4.743 1.00 0.00 C ATOM 172 C GLN A 12 -0.179 5.127 -4.829 1.00 0.00 C ATOM 173 O GLN A 12 0.359 4.044 -5.058 1.00 0.00 O ATOM 174 CB GLN A 12 -2.178 5.097 -3.266 1.00 0.00 C ATOM 175 CG GLN A 12 -3.713 5.326 -3.122 1.00 0.00 C ATOM 176 CD GLN A 12 -4.106 6.761 -3.509 1.00 0.00 C ATOM 177 OE1 GLN A 12 -3.574 7.722 -2.951 1.00 0.00 O ATOM 178 NE2 GLN A 12 -4.998 6.960 -4.442 1.00 0.00 N ATOM 0 H GLN A 12 -2.915 3.507 -4.999 1.00 0.00 H new ATOM 0 HA GLN A 12 -2.029 6.181 -5.138 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.921 4.110 -2.882 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.643 5.825 -2.656 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.249 4.618 -3.754 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.017 5.129 -2.094 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.439 6.165 -4.904 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.254 7.911 -4.708 1.00 0.00 H new ATOM 187 N GLY A 13 0.509 6.272 -4.681 1.00 0.00 N ATOM 188 CA GLY A 13 1.980 6.328 -4.777 1.00 0.00 C ATOM 189 C GLY A 13 2.418 7.628 -5.421 1.00 0.00 C ATOM 190 O GLY A 13 3.535 7.719 -5.924 1.00 0.00 O ATOM 0 H GLY A 13 0.070 7.173 -4.494 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.419 6.241 -3.783 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.345 5.484 -5.362 1.00 0.00 H new ATOM 194 N GLY A 14 1.516 8.622 -5.421 1.00 0.00 N ATOM 195 CA GLY A 14 1.791 9.939 -6.019 1.00 0.00 C ATOM 196 C GLY A 14 2.871 10.692 -5.237 1.00 0.00 C ATOM 197 O GLY A 14 2.639 11.791 -4.734 1.00 0.00 O ATOM 0 H GLY A 14 0.586 8.538 -5.012 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.111 9.811 -7.053 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.875 10.530 -6.039 1.00 0.00 H new ATOM 201 N GLY A 15 4.058 10.082 -5.149 1.00 0.00 N ATOM 202 CA GLY A 15 5.202 10.655 -4.440 1.00 0.00 C ATOM 203 C GLY A 15 4.921 10.804 -2.950 1.00 0.00 C ATOM 204 O GLY A 15 5.432 10.042 -2.131 1.00 0.00 O ATOM 0 H GLY A 15 4.251 9.173 -5.570 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.076 10.019 -4.584 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.443 11.630 -4.865 1.00 0.00 H new ATOM 208 N LYS A 16 4.083 11.787 -2.606 1.00 0.00 N ATOM 209 CA LYS A 16 3.721 12.044 -1.206 1.00 0.00 C ATOM 210 C LYS A 16 2.607 11.103 -0.780 1.00 0.00 C ATOM 211 O LYS A 16 1.459 11.276 -1.196 1.00 0.00 O ATOM 212 CB LYS A 16 3.229 13.508 -1.053 1.00 0.00 C ATOM 213 CG LYS A 16 4.379 14.498 -1.391 1.00 0.00 C ATOM 214 CD LYS A 16 3.886 15.979 -1.329 1.00 0.00 C ATOM 215 CE LYS A 16 3.464 16.401 0.115 1.00 0.00 C ATOM 216 NZ LYS A 16 3.381 17.876 0.183 1.00 0.00 N ATOM 0 H LYS A 16 3.642 12.418 -3.276 1.00 0.00 H new ATOM 0 HA LYS A 16 4.598 11.882 -0.579 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.381 13.685 -1.714 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.881 13.678 -0.034 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.202 14.356 -0.690 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.767 14.283 -2.387 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.679 16.639 -1.681 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.040 16.107 -2.005 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.501 15.958 0.370 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.188 16.031 0.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.100 18.164 1.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.309 18.287 -0.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.675 18.216 -0.501 1.00 0.00 H new ATOM 230 N LEU A 17 2.938 10.113 0.059 1.00 0.00 N ATOM 231 CA LEU A 17 1.939 9.165 0.552 1.00 0.00 C ATOM 232 C LEU A 17 2.343 8.669 1.938 1.00 0.00 C ATOM 233 O LEU A 17 3.501 8.355 2.178 1.00 0.00 O ATOM 234 CB LEU A 17 1.804 7.973 -0.445 1.00 0.00 C ATOM 235 CG LEU A 17 0.450 7.168 -0.219 1.00 0.00 C ATOM 236 CD1 LEU A 17 -0.742 7.869 -0.940 1.00 0.00 C ATOM 237 CD2 LEU A 17 0.597 5.695 -0.717 1.00 0.00 C ATOM 0 H LEU A 17 3.883 9.951 0.407 1.00 0.00 H new ATOM 0 HA LEU A 17 0.971 9.661 0.629 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.838 8.348 -1.468 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.652 7.299 -0.324 1.00 0.00 H new ATOM 0 HG LEU A 17 0.241 7.154 0.851 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.656 7.299 -0.770 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.864 8.877 -0.544 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.540 7.921 -2.010 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.339 5.161 -0.554 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.836 5.693 -1.781 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.397 5.202 -0.164 1.00 0.00 H new ATOM 249 N ASN A 18 1.367 8.605 2.835 1.00 0.00 N ATOM 250 CA ASN A 18 1.583 8.158 4.211 1.00 0.00 C ATOM 251 C ASN A 18 0.316 7.498 4.702 1.00 0.00 C ATOM 252 O ASN A 18 -0.760 7.707 4.129 1.00 0.00 O ATOM 253 CB ASN A 18 1.934 9.389 5.116 1.00 0.00 C ATOM 254 CG ASN A 18 1.047 10.590 4.755 1.00 0.00 C ATOM 255 OD1 ASN A 18 0.172 10.991 5.529 1.00 0.00 O ATOM 256 ND2 ASN A 18 1.215 11.171 3.598 1.00 0.00 N ATOM 0 H ASN A 18 0.401 8.861 2.632 1.00 0.00 H new ATOM 0 HA ASN A 18 2.410 7.449 4.253 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.795 9.128 6.165 1.00 0.00 H new ATOM 0 HB3 ASN A 18 2.984 9.653 4.990 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.623 11.958 3.332 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.938 10.838 2.960 1.00 0.00 H new ATOM 263 N PHE A 19 0.495 6.628 5.705 1.00 0.00 N ATOM 264 CA PHE A 19 -0.574 5.817 6.318 1.00 0.00 C ATOM 265 C PHE A 19 -1.941 6.526 6.296 1.00 0.00 C ATOM 266 O PHE A 19 -2.944 5.885 6.100 1.00 0.00 O ATOM 267 CB PHE A 19 -0.183 5.474 7.784 1.00 0.00 C ATOM 268 CG PHE A 19 0.026 6.794 8.552 1.00 0.00 C ATOM 269 CD1 PHE A 19 1.272 7.463 8.489 1.00 0.00 C ATOM 270 CD2 PHE A 19 -1.034 7.374 9.292 1.00 0.00 C ATOM 271 CE1 PHE A 19 1.452 8.683 9.163 1.00 0.00 C ATOM 272 CE2 PHE A 19 -0.843 8.598 9.959 1.00 0.00 C ATOM 273 CZ PHE A 19 0.398 9.249 9.895 1.00 0.00 C ATOM 0 H PHE A 19 1.409 6.462 6.126 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.676 4.907 5.727 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.965 4.880 8.256 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.728 4.875 7.804 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.086 7.035 7.922 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.991 6.875 9.344 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.406 9.187 9.117 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.654 9.037 10.521 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.542 10.187 10.410 1.00 0.00 H new ATOM 283 N ASP A 20 -1.938 7.849 6.475 1.00 0.00 N ATOM 284 CA ASP A 20 -3.187 8.646 6.463 1.00 0.00 C ATOM 285 C ASP A 20 -3.796 8.773 5.049 1.00 0.00 C ATOM 286 O ASP A 20 -4.997 8.640 4.851 1.00 0.00 O ATOM 287 CB ASP A 20 -2.842 10.050 7.032 1.00 0.00 C ATOM 288 CG ASP A 20 -4.098 10.859 7.370 1.00 0.00 C ATOM 289 OD1 ASP A 20 -4.903 10.355 8.128 1.00 0.00 O ATOM 290 OD2 ASP A 20 -4.224 11.970 6.871 1.00 0.00 O ATOM 0 H ASP A 20 -1.092 8.398 6.630 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.940 8.143 7.070 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.232 9.938 7.928 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.243 10.598 6.305 1.00 0.00 H new ATOM 295 N GLU A 21 -2.958 9.075 4.082 1.00 0.00 N ATOM 296 CA GLU A 21 -3.431 9.280 2.691 1.00 0.00 C ATOM 297 C GLU A 21 -4.086 8.027 2.103 1.00 0.00 C ATOM 298 O GLU A 21 -5.169 8.093 1.506 1.00 0.00 O ATOM 299 CB GLU A 21 -2.232 9.704 1.809 1.00 0.00 C ATOM 300 CG GLU A 21 -1.583 11.021 2.323 1.00 0.00 C ATOM 301 CD GLU A 21 -2.529 12.215 2.110 1.00 0.00 C ATOM 302 OE1 GLU A 21 -2.981 12.376 0.990 1.00 0.00 O ATOM 303 OE2 GLU A 21 -2.775 12.944 3.059 1.00 0.00 O ATOM 0 H GLU A 21 -1.952 9.188 4.210 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.192 10.060 2.710 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.486 8.909 1.800 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.566 9.839 0.780 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.344 10.925 3.382 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.644 11.197 1.799 1.00 0.00 H new ATOM 310 N LEU A 22 -3.427 6.904 2.300 1.00 0.00 N ATOM 311 CA LEU A 22 -3.957 5.623 1.827 1.00 0.00 C ATOM 312 C LEU A 22 -5.094 5.091 2.722 1.00 0.00 C ATOM 313 O LEU A 22 -6.103 4.625 2.225 1.00 0.00 O ATOM 314 CB LEU A 22 -2.805 4.609 1.699 1.00 0.00 C ATOM 315 CG LEU A 22 -2.002 4.416 3.080 1.00 0.00 C ATOM 316 CD1 LEU A 22 -2.481 3.141 3.852 1.00 0.00 C ATOM 317 CD2 LEU A 22 -0.452 4.354 2.797 1.00 0.00 C ATOM 0 H LEU A 22 -2.529 6.842 2.780 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.403 5.777 0.844 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.205 3.648 1.377 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.115 4.943 0.924 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.210 5.275 3.718 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.916 3.044 4.779 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.543 3.232 4.082 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.318 2.258 3.233 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.085 4.223 3.737 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.236 3.515 2.136 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.131 5.281 2.322 1.00 0.00 H new ATOM 329 N ARG A 23 -4.893 5.112 4.046 1.00 0.00 N ATOM 330 CA ARG A 23 -5.904 4.527 4.979 1.00 0.00 C ATOM 331 C ARG A 23 -7.255 5.223 4.854 1.00 0.00 C ATOM 332 O ARG A 23 -8.299 4.570 4.749 1.00 0.00 O ATOM 333 CB ARG A 23 -5.395 4.608 6.440 1.00 0.00 C ATOM 334 CG ARG A 23 -6.463 4.070 7.504 1.00 0.00 C ATOM 335 CD ARG A 23 -7.051 5.244 8.331 1.00 0.00 C ATOM 336 NE ARG A 23 -5.982 5.896 9.103 1.00 0.00 N ATOM 337 CZ ARG A 23 -5.428 5.342 10.198 1.00 0.00 C ATOM 338 NH1 ARG A 23 -5.824 4.174 10.631 1.00 0.00 N ATOM 339 NH2 ARG A 23 -4.483 5.979 10.835 1.00 0.00 N ATOM 0 H ARG A 23 -4.071 5.511 4.499 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.042 3.481 4.704 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.476 4.029 6.531 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.145 5.643 6.675 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.266 3.544 6.987 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.989 3.350 8.171 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.525 5.967 7.667 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.825 4.875 9.004 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.645 6.808 8.795 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.561 3.671 10.138 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.396 3.766 11.462 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.169 6.891 10.502 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.059 5.565 11.665 1.00 0.00 H new ATOM 353 N GLN A 24 -7.237 6.547 4.898 1.00 0.00 N ATOM 354 CA GLN A 24 -8.460 7.346 4.820 1.00 0.00 C ATOM 355 C GLN A 24 -9.220 7.096 3.546 1.00 0.00 C ATOM 356 O GLN A 24 -10.456 7.064 3.542 1.00 0.00 O ATOM 357 CB GLN A 24 -8.083 8.841 4.905 1.00 0.00 C ATOM 358 CG GLN A 24 -7.495 9.131 6.299 1.00 0.00 C ATOM 359 CD GLN A 24 -7.079 10.601 6.384 1.00 0.00 C ATOM 360 OE1 GLN A 24 -6.236 11.054 5.605 1.00 0.00 O ATOM 361 NE2 GLN A 24 -7.656 11.375 7.245 1.00 0.00 N ATOM 0 H GLN A 24 -6.383 7.098 4.988 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.106 7.059 5.650 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.358 9.091 4.131 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -8.962 9.462 4.731 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.232 8.906 7.070 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.635 8.488 6.483 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.352 10.995 7.886 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.415 12.365 7.282 1.00 0.00 H new ATOM 370 N ASP A 25 -8.498 6.850 2.456 1.00 0.00 N ATOM 371 CA ASP A 25 -9.105 6.518 1.185 1.00 0.00 C ATOM 372 C ASP A 25 -9.701 5.109 1.230 1.00 0.00 C ATOM 373 O ASP A 25 -10.834 4.875 0.815 1.00 0.00 O ATOM 374 CB ASP A 25 -7.988 6.602 0.097 1.00 0.00 C ATOM 375 CG ASP A 25 -7.499 8.047 -0.108 1.00 0.00 C ATOM 376 OD1 ASP A 25 -8.179 8.968 0.324 1.00 0.00 O ATOM 377 OD2 ASP A 25 -6.442 8.209 -0.691 1.00 0.00 O ATOM 0 H ASP A 25 -7.479 6.877 2.436 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.915 7.211 0.956 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -7.148 5.972 0.389 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.369 6.210 -0.846 1.00 0.00 H new ATOM 382 N LEU A 26 -8.886 4.162 1.738 1.00 0.00 N ATOM 383 CA LEU A 26 -9.271 2.715 1.796 1.00 0.00 C ATOM 384 C LEU A 26 -10.475 2.482 2.706 1.00 0.00 C ATOM 385 O LEU A 26 -11.295 1.580 2.456 1.00 0.00 O ATOM 386 CB LEU A 26 -8.070 1.813 2.236 1.00 0.00 C ATOM 387 CG LEU A 26 -6.885 1.798 1.171 1.00 0.00 C ATOM 388 CD1 LEU A 26 -5.589 1.211 1.823 1.00 0.00 C ATOM 389 CD2 LEU A 26 -7.234 0.956 -0.105 1.00 0.00 C ATOM 0 H LEU A 26 -7.959 4.360 2.115 1.00 0.00 H new ATOM 0 HA LEU A 26 -9.556 2.429 0.783 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.687 2.167 3.193 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.425 0.794 2.392 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.727 2.831 0.861 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.783 1.204 1.089 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.299 1.827 2.674 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.781 0.193 2.161 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.393 0.979 -0.798 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.438 -0.075 0.184 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.115 1.378 -0.590 1.00 0.00 H new ATOM 401 N LYS A 27 -10.588 3.297 3.735 1.00 0.00 N ATOM 402 CA LYS A 27 -11.720 3.190 4.667 1.00 0.00 C ATOM 403 C LYS A 27 -13.054 3.277 3.884 1.00 0.00 C ATOM 404 O LYS A 27 -13.980 2.496 4.115 1.00 0.00 O ATOM 405 CB LYS A 27 -11.591 4.321 5.704 1.00 0.00 C ATOM 406 CG LYS A 27 -12.725 4.265 6.780 1.00 0.00 C ATOM 407 CD LYS A 27 -12.449 5.279 7.936 1.00 0.00 C ATOM 408 CE LYS A 27 -12.357 6.750 7.415 1.00 0.00 C ATOM 409 NZ LYS A 27 -12.501 7.675 8.570 1.00 0.00 N ATOM 0 H LYS A 27 -9.923 4.038 3.956 1.00 0.00 H new ATOM 0 HA LYS A 27 -11.712 2.231 5.185 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.621 4.252 6.196 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.622 5.284 5.195 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -13.684 4.491 6.315 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.797 3.256 7.186 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -13.243 5.207 8.679 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -11.518 5.013 8.437 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -11.402 6.915 6.916 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -13.138 6.940 6.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -12.442 8.658 8.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -13.422 7.519 9.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.740 7.495 9.256 1.00 0.00 H new ATOM 423 N GLY A 28 -13.115 4.228 2.937 1.00 0.00 N ATOM 424 CA GLY A 28 -14.312 4.427 2.100 1.00 0.00 C ATOM 425 C GLY A 28 -14.596 3.195 1.234 1.00 0.00 C ATOM 426 O GLY A 28 -15.754 2.866 0.966 1.00 0.00 O ATOM 0 H GLY A 28 -12.350 4.871 2.731 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -15.173 4.634 2.736 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -14.171 5.299 1.461 1.00 0.00 H new ATOM 430 N LYS A 29 -13.524 2.525 0.784 1.00 0.00 N ATOM 431 CA LYS A 29 -13.627 1.327 -0.078 1.00 0.00 C ATOM 432 C LYS A 29 -14.166 0.124 0.696 1.00 0.00 C ATOM 433 O LYS A 29 -14.320 -0.971 0.143 1.00 0.00 O ATOM 434 CB LYS A 29 -12.227 0.996 -0.670 1.00 0.00 C ATOM 435 CG LYS A 29 -11.569 2.227 -1.367 1.00 0.00 C ATOM 436 CD LYS A 29 -12.342 2.639 -2.653 1.00 0.00 C ATOM 437 CE LYS A 29 -11.647 3.820 -3.360 1.00 0.00 C ATOM 438 NZ LYS A 29 -12.400 4.108 -4.606 1.00 0.00 N ATOM 0 H LYS A 29 -12.564 2.793 1.003 1.00 0.00 H new ATOM 0 HA LYS A 29 -14.329 1.543 -0.884 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.573 0.641 0.127 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.323 0.183 -1.390 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.542 3.067 -0.673 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.536 1.992 -1.623 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.404 1.789 -3.333 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.364 2.916 -2.394 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.630 4.697 -2.712 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.610 3.572 -3.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.953 4.903 -5.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.394 3.267 -5.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.382 4.356 -4.369 1.00 0.00 H new ATOM 452 N GLY A 30 -14.493 0.353 1.958 1.00 0.00 N ATOM 453 CA GLY A 30 -15.076 -0.677 2.813 1.00 0.00 C ATOM 454 C GLY A 30 -14.052 -1.729 3.200 1.00 0.00 C ATOM 455 O GLY A 30 -14.435 -2.834 3.586 1.00 0.00 O ATOM 0 H GLY A 30 -14.364 1.253 2.420 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -15.483 -0.216 3.713 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -15.909 -1.152 2.295 1.00 0.00 H new ATOM 459 N HIS A 31 -12.743 -1.409 3.093 1.00 0.00 N ATOM 460 CA HIS A 31 -11.676 -2.364 3.439 1.00 0.00 C ATOM 461 C HIS A 31 -11.690 -2.648 4.935 1.00 0.00 C ATOM 462 O HIS A 31 -12.328 -1.927 5.705 1.00 0.00 O ATOM 463 CB HIS A 31 -10.306 -1.810 2.972 1.00 0.00 C ATOM 464 CG HIS A 31 -10.201 -1.916 1.480 1.00 0.00 C ATOM 465 ND1 HIS A 31 -11.311 -1.830 0.670 1.00 0.00 N ATOM 466 CD2 HIS A 31 -9.145 -2.178 0.656 1.00 0.00 C ATOM 467 CE1 HIS A 31 -10.912 -2.044 -0.582 1.00 0.00 C ATOM 468 NE2 HIS A 31 -9.592 -2.261 -0.654 1.00 0.00 N ATOM 0 H HIS A 31 -12.405 -0.502 2.772 1.00 0.00 H new ATOM 0 HA HIS A 31 -11.850 -3.309 2.924 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -10.199 -0.770 3.281 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -9.497 -2.368 3.444 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -8.121 -2.301 0.975 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -11.573 -2.043 -1.436 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -9.037 -2.447 -1.490 1.00 0.00 H new ATOM 476 N THR A 32 -11.031 -3.757 5.326 1.00 0.00 N ATOM 477 CA THR A 32 -11.021 -4.204 6.723 1.00 0.00 C ATOM 478 C THR A 32 -9.843 -3.602 7.434 1.00 0.00 C ATOM 479 O THR A 32 -8.871 -3.209 6.802 1.00 0.00 O ATOM 480 CB THR A 32 -10.969 -5.748 6.769 1.00 0.00 C ATOM 481 OG1 THR A 32 -9.756 -6.174 6.193 1.00 0.00 O ATOM 482 CG2 THR A 32 -12.150 -6.349 5.965 1.00 0.00 C ATOM 0 H THR A 32 -10.501 -4.355 4.691 1.00 0.00 H new ATOM 0 HA THR A 32 -11.930 -3.875 7.226 1.00 0.00 H new ATOM 0 HB THR A 32 -11.040 -6.082 7.804 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.305 -6.795 6.802 1.00 0.00 H new ATOM 0 HG21 THR A 32 -12.101 -7.437 6.006 1.00 0.00 H new ATOM 0 HG22 THR A 32 -13.093 -6.012 6.396 1.00 0.00 H new ATOM 0 HG23 THR A 32 -12.088 -6.022 4.927 1.00 0.00 H new ATOM 490 N ASP A 33 -9.925 -3.537 8.767 1.00 0.00 N ATOM 491 CA ASP A 33 -8.841 -2.968 9.561 1.00 0.00 C ATOM 492 C ASP A 33 -7.584 -3.809 9.392 1.00 0.00 C ATOM 493 O ASP A 33 -6.519 -3.274 9.172 1.00 0.00 O ATOM 494 CB ASP A 33 -9.264 -2.914 11.051 1.00 0.00 C ATOM 495 CG ASP A 33 -10.493 -2.008 11.214 1.00 0.00 C ATOM 496 OD1 ASP A 33 -10.510 -0.953 10.599 1.00 0.00 O ATOM 497 OD2 ASP A 33 -11.394 -2.382 11.948 1.00 0.00 O ATOM 0 H ASP A 33 -10.722 -3.868 9.310 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.629 -1.955 9.219 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.491 -3.918 11.410 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.441 -2.537 11.658 1.00 0.00 H new ATOM 502 N ALA A 34 -7.714 -5.139 9.456 1.00 0.00 N ATOM 503 CA ALA A 34 -6.538 -6.009 9.320 1.00 0.00 C ATOM 504 C ALA A 34 -5.838 -5.758 7.979 1.00 0.00 C ATOM 505 O ALA A 34 -4.605 -5.676 7.927 1.00 0.00 O ATOM 506 CB ALA A 34 -6.990 -7.484 9.430 1.00 0.00 C ATOM 0 H ALA A 34 -8.598 -5.628 9.597 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.826 -5.788 10.115 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.124 -8.138 9.330 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.460 -7.649 10.400 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.705 -7.705 8.638 1.00 0.00 H new ATOM 512 N GLU A 35 -6.608 -5.688 6.884 1.00 0.00 N ATOM 513 CA GLU A 35 -6.040 -5.510 5.539 1.00 0.00 C ATOM 514 C GLU A 35 -5.375 -4.155 5.420 1.00 0.00 C ATOM 515 O GLU A 35 -4.257 -4.032 4.922 1.00 0.00 O ATOM 516 CB GLU A 35 -7.179 -5.670 4.479 1.00 0.00 C ATOM 517 CG GLU A 35 -7.679 -7.163 4.381 1.00 0.00 C ATOM 518 CD GLU A 35 -6.614 -8.071 3.740 1.00 0.00 C ATOM 519 OE1 GLU A 35 -6.183 -7.749 2.647 1.00 0.00 O ATOM 520 OE2 GLU A 35 -6.260 -9.077 4.342 1.00 0.00 O ATOM 0 H GLU A 35 -7.626 -5.752 6.903 1.00 0.00 H new ATOM 0 HA GLU A 35 -5.278 -6.268 5.360 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -8.015 -5.023 4.743 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -6.818 -5.342 3.504 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.923 -7.533 5.377 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -8.596 -7.203 3.793 1.00 0.00 H new ATOM 527 N ILE A 36 -6.086 -3.149 5.893 1.00 0.00 N ATOM 528 CA ILE A 36 -5.573 -1.774 5.824 1.00 0.00 C ATOM 529 C ILE A 36 -4.204 -1.720 6.543 1.00 0.00 C ATOM 530 O ILE A 36 -3.236 -1.178 6.002 1.00 0.00 O ATOM 531 CB ILE A 36 -6.598 -0.788 6.477 1.00 0.00 C ATOM 532 CG1 ILE A 36 -7.870 -0.655 5.545 1.00 0.00 C ATOM 533 CG2 ILE A 36 -5.984 0.638 6.727 1.00 0.00 C ATOM 534 CD1 ILE A 36 -9.057 -0.055 6.315 1.00 0.00 C ATOM 0 H ILE A 36 -7.006 -3.244 6.324 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.440 -1.471 4.785 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.875 -1.201 7.447 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.633 -0.025 4.687 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -8.143 -1.635 5.155 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.736 1.283 7.181 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.127 0.553 7.395 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.663 1.067 5.778 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -9.918 0.026 5.651 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -9.307 -0.700 7.158 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.789 0.935 6.683 1.00 0.00 H new ATOM 546 N GLU A 37 -4.152 -2.284 7.763 1.00 0.00 N ATOM 547 CA GLU A 37 -2.947 -2.307 8.571 1.00 0.00 C ATOM 548 C GLU A 37 -1.826 -3.019 7.871 1.00 0.00 C ATOM 549 O GLU A 37 -0.719 -2.510 7.785 1.00 0.00 O ATOM 550 CB GLU A 37 -3.237 -2.991 9.931 1.00 0.00 C ATOM 551 CG GLU A 37 -4.236 -2.121 10.710 1.00 0.00 C ATOM 552 CD GLU A 37 -4.596 -2.752 12.062 1.00 0.00 C ATOM 553 OE1 GLU A 37 -4.760 -3.960 12.104 1.00 0.00 O ATOM 554 OE2 GLU A 37 -4.703 -2.016 13.030 1.00 0.00 O ATOM 0 H GLU A 37 -4.953 -2.734 8.206 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.637 -1.276 8.738 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.646 -3.989 9.774 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.315 -3.110 10.499 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.809 -1.131 10.871 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.141 -1.985 10.118 1.00 0.00 H new ATOM 561 N ALA A 38 -2.126 -4.198 7.352 1.00 0.00 N ATOM 562 CA ALA A 38 -1.144 -4.992 6.646 1.00 0.00 C ATOM 563 C ALA A 38 -0.651 -4.268 5.402 1.00 0.00 C ATOM 564 O ALA A 38 0.539 -4.310 5.098 1.00 0.00 O ATOM 565 CB ALA A 38 -1.812 -6.320 6.270 1.00 0.00 C ATOM 0 H ALA A 38 -3.050 -4.626 7.409 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.274 -5.167 7.279 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -1.099 -6.947 5.734 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -2.138 -6.833 7.175 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -2.675 -6.126 5.633 1.00 0.00 H new ATOM 571 N ILE A 39 -1.572 -3.686 4.634 1.00 0.00 N ATOM 572 CA ILE A 39 -1.148 -3.066 3.338 1.00 0.00 C ATOM 573 C ILE A 39 -0.161 -1.911 3.529 1.00 0.00 C ATOM 574 O ILE A 39 0.888 -1.862 2.864 1.00 0.00 O ATOM 575 CB ILE A 39 -2.475 -2.533 2.566 1.00 0.00 C ATOM 576 CG1 ILE A 39 -3.010 -3.588 1.503 1.00 0.00 C ATOM 577 CG2 ILE A 39 -2.302 -1.125 1.868 1.00 0.00 C ATOM 578 CD1 ILE A 39 -3.552 -4.866 2.162 1.00 0.00 C ATOM 0 H ILE A 39 -2.566 -3.621 4.851 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.631 -3.826 2.753 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.212 -2.407 3.359 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.798 -3.129 0.906 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -2.203 -3.850 0.819 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.234 -0.845 1.377 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.048 -0.376 2.618 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.504 -1.182 1.127 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -3.904 -5.552 1.391 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.759 -5.343 2.737 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.378 -4.611 2.826 1.00 0.00 H new ATOM 590 N PHE A 40 -0.483 -1.004 4.444 1.00 0.00 N ATOM 591 CA PHE A 40 0.375 0.140 4.715 1.00 0.00 C ATOM 592 C PHE A 40 1.658 -0.313 5.348 1.00 0.00 C ATOM 593 O PHE A 40 2.731 0.165 5.021 1.00 0.00 O ATOM 594 CB PHE A 40 -0.366 1.238 5.546 1.00 0.00 C ATOM 595 CG PHE A 40 0.048 1.202 7.017 1.00 0.00 C ATOM 596 CD1 PHE A 40 1.138 1.962 7.476 1.00 0.00 C ATOM 597 CD2 PHE A 40 -0.627 0.368 7.891 1.00 0.00 C ATOM 598 CE1 PHE A 40 1.533 1.874 8.810 1.00 0.00 C ATOM 599 CE2 PHE A 40 -0.247 0.278 9.231 1.00 0.00 C ATOM 600 CZ PHE A 40 0.841 1.031 9.695 1.00 0.00 C ATOM 0 H PHE A 40 -1.331 -1.040 5.009 1.00 0.00 H new ATOM 0 HA PHE A 40 0.632 0.616 3.769 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -0.147 2.221 5.129 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.443 1.091 5.466 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.668 2.613 6.796 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.458 -0.221 7.532 1.00 0.00 H new ATOM 0 HE1 PHE A 40 2.372 2.455 9.163 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.788 -0.368 9.907 1.00 0.00 H new ATOM 0 HZ PHE A 40 1.146 0.963 10.729 1.00 0.00 H new ATOM 610 N THR A 41 1.505 -1.240 6.313 1.00 0.00 N ATOM 611 CA THR A 41 2.635 -1.736 7.074 1.00 0.00 C ATOM 612 C THR A 41 3.690 -2.349 6.164 1.00 0.00 C ATOM 613 O THR A 41 4.885 -2.092 6.342 1.00 0.00 O ATOM 614 CB THR A 41 2.101 -2.753 8.106 1.00 0.00 C ATOM 615 OG1 THR A 41 1.327 -2.055 9.068 1.00 0.00 O ATOM 616 CG2 THR A 41 3.222 -3.505 8.840 1.00 0.00 C ATOM 0 H THR A 41 0.608 -1.650 6.573 1.00 0.00 H new ATOM 0 HA THR A 41 3.129 -0.914 7.593 1.00 0.00 H new ATOM 0 HB THR A 41 1.510 -3.490 7.562 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.578 -1.607 8.622 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.785 -4.205 9.552 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.827 -4.053 8.117 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.851 -2.791 9.372 1.00 0.00 H new ATOM 624 N LYS A 42 3.253 -3.164 5.203 1.00 0.00 N ATOM 625 CA LYS A 42 4.197 -3.808 4.281 1.00 0.00 C ATOM 626 C LYS A 42 4.909 -2.755 3.415 1.00 0.00 C ATOM 627 O LYS A 42 6.138 -2.805 3.284 1.00 0.00 O ATOM 628 CB LYS A 42 3.377 -4.771 3.383 1.00 0.00 C ATOM 629 CG LYS A 42 2.968 -6.063 4.156 1.00 0.00 C ATOM 630 CD LYS A 42 2.056 -6.957 3.265 1.00 0.00 C ATOM 631 CE LYS A 42 1.641 -8.238 4.024 1.00 0.00 C ATOM 632 NZ LYS A 42 0.783 -9.068 3.138 1.00 0.00 N ATOM 0 H LYS A 42 2.272 -3.393 5.042 1.00 0.00 H new ATOM 0 HA LYS A 42 4.962 -4.351 4.836 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.483 -4.262 3.023 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.965 -5.041 2.506 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.859 -6.618 4.449 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.443 -5.796 5.073 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.168 -6.399 2.970 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.583 -7.225 2.349 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.525 -8.800 4.326 1.00 0.00 H new ATOM 0 HE3 LYS A 42 1.102 -7.978 4.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 0.499 -9.933 3.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -0.065 -8.528 2.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 1.314 -9.324 2.281 1.00 0.00 H new ATOM 646 N TYR A 43 4.158 -1.833 2.774 1.00 0.00 N ATOM 647 CA TYR A 43 4.826 -0.839 1.913 1.00 0.00 C ATOM 648 C TYR A 43 5.573 0.170 2.762 1.00 0.00 C ATOM 649 O TYR A 43 6.623 0.649 2.343 1.00 0.00 O ATOM 650 CB TYR A 43 3.802 -0.108 0.985 1.00 0.00 C ATOM 651 CG TYR A 43 3.004 -1.135 0.140 1.00 0.00 C ATOM 652 CD1 TYR A 43 3.696 -2.026 -0.697 1.00 0.00 C ATOM 653 CD2 TYR A 43 1.588 -1.204 0.177 1.00 0.00 C ATOM 654 CE1 TYR A 43 3.012 -2.966 -1.470 1.00 0.00 C ATOM 655 CE2 TYR A 43 0.912 -2.154 -0.610 1.00 0.00 C ATOM 656 CZ TYR A 43 1.626 -3.029 -1.423 1.00 0.00 C ATOM 657 OH TYR A 43 0.955 -3.957 -2.182 1.00 0.00 O ATOM 0 H TYR A 43 3.142 -1.757 2.831 1.00 0.00 H new ATOM 0 HA TYR A 43 5.536 -1.369 1.278 1.00 0.00 H new ATOM 0 HB2 TYR A 43 3.116 0.487 1.588 1.00 0.00 H new ATOM 0 HB3 TYR A 43 4.328 0.583 0.326 1.00 0.00 H new ATOM 0 HD1 TYR A 43 4.774 -1.983 -0.743 1.00 0.00 H new ATOM 0 HD2 TYR A 43 1.030 -0.528 0.808 1.00 0.00 H new ATOM 0 HE1 TYR A 43 3.562 -3.645 -2.105 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -0.166 -2.205 -0.583 1.00 0.00 H new ATOM 0 HH TYR A 43 0.031 -4.034 -1.864 1.00 0.00 H new ATOM 667 N ASP A 44 5.049 0.486 3.959 1.00 0.00 N ATOM 668 CA ASP A 44 5.683 1.459 4.880 1.00 0.00 C ATOM 669 C ASP A 44 6.398 0.729 6.019 1.00 0.00 C ATOM 670 O ASP A 44 5.741 0.231 6.937 1.00 0.00 O ATOM 671 CB ASP A 44 4.566 2.400 5.445 1.00 0.00 C ATOM 672 CG ASP A 44 3.629 2.912 4.334 1.00 0.00 C ATOM 673 OD1 ASP A 44 3.906 2.667 3.165 1.00 0.00 O ATOM 674 OD2 ASP A 44 2.649 3.550 4.669 1.00 0.00 O ATOM 0 H ASP A 44 4.184 0.082 4.317 1.00 0.00 H new ATOM 0 HA ASP A 44 6.428 2.048 4.345 1.00 0.00 H new ATOM 0 HB2 ASP A 44 3.983 1.863 6.193 1.00 0.00 H new ATOM 0 HB3 ASP A 44 5.027 3.248 5.950 1.00 0.00 H new ATOM 679 N GLN A 45 7.733 0.593 5.919 1.00 0.00 N ATOM 680 CA GLN A 45 8.478 -0.162 6.935 1.00 0.00 C ATOM 681 C GLN A 45 8.376 0.500 8.321 1.00 0.00 C ATOM 682 O GLN A 45 7.976 -0.175 9.274 1.00 0.00 O ATOM 683 CB GLN A 45 9.977 -0.211 6.504 1.00 0.00 C ATOM 684 CG GLN A 45 10.130 -0.851 5.090 1.00 0.00 C ATOM 685 CD GLN A 45 9.687 -2.316 5.090 1.00 0.00 C ATOM 686 OE1 GLN A 45 10.475 -3.206 5.409 1.00 0.00 O ATOM 687 NE2 GLN A 45 8.450 -2.613 4.785 1.00 0.00 N ATOM 0 H GLN A 45 8.301 0.984 5.168 1.00 0.00 H new ATOM 0 HA GLN A 45 8.053 -1.163 7.009 1.00 0.00 H new ATOM 0 HB2 GLN A 45 10.391 0.797 6.498 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.550 -0.786 7.232 1.00 0.00 H new ATOM 0 HG2 GLN A 45 9.536 -0.290 4.369 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.169 -0.783 4.769 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.798 -1.874 4.521 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.137 -3.583 4.811 1.00 0.00 H new ATOM 696 N ASP A 46 8.686 1.822 8.455 1.00 0.00 N ATOM 697 CA ASP A 46 8.563 2.531 9.752 1.00 0.00 C ATOM 698 C ASP A 46 7.358 3.487 9.763 1.00 0.00 C ATOM 699 O ASP A 46 7.102 4.120 10.783 1.00 0.00 O ATOM 700 CB ASP A 46 9.868 3.334 9.963 1.00 0.00 C ATOM 701 CG ASP A 46 11.071 2.384 9.984 1.00 0.00 C ATOM 702 OD1 ASP A 46 10.958 1.326 10.584 1.00 0.00 O ATOM 703 OD2 ASP A 46 12.087 2.726 9.398 1.00 0.00 O ATOM 0 H ASP A 46 9.018 2.407 7.688 1.00 0.00 H new ATOM 0 HA ASP A 46 8.406 1.806 10.551 1.00 0.00 H new ATOM 0 HB2 ASP A 46 9.987 4.067 9.165 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.816 3.889 10.900 1.00 0.00 H new ATOM 708 N GLY A 47 6.635 3.600 8.627 1.00 0.00 N ATOM 709 CA GLY A 47 5.459 4.518 8.511 1.00 0.00 C ATOM 710 C GLY A 47 5.664 5.863 9.200 1.00 0.00 C ATOM 711 O GLY A 47 4.772 6.364 9.888 1.00 0.00 O ATOM 0 H GLY A 47 6.836 3.074 7.777 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.245 4.689 7.456 1.00 0.00 H new ATOM 0 HA3 GLY A 47 4.584 4.030 8.939 1.00 0.00 H new ATOM 715 N ASP A 48 6.869 6.426 9.012 1.00 0.00 N ATOM 716 CA ASP A 48 7.269 7.713 9.613 1.00 0.00 C ATOM 717 C ASP A 48 7.523 8.785 8.540 1.00 0.00 C ATOM 718 O ASP A 48 7.465 9.975 8.843 1.00 0.00 O ATOM 719 CB ASP A 48 8.561 7.467 10.426 1.00 0.00 C ATOM 720 CG ASP A 48 8.977 8.715 11.224 1.00 0.00 C ATOM 721 OD1 ASP A 48 8.286 9.032 12.179 1.00 0.00 O ATOM 722 OD2 ASP A 48 9.974 9.326 10.870 1.00 0.00 O ATOM 0 H ASP A 48 7.597 6.001 8.437 1.00 0.00 H new ATOM 0 HA ASP A 48 6.465 8.081 10.251 1.00 0.00 H new ATOM 0 HB2 ASP A 48 8.407 6.632 11.110 1.00 0.00 H new ATOM 0 HB3 ASP A 48 9.367 7.181 9.750 1.00 0.00 H new ATOM 727 N GLN A 49 7.833 8.350 7.301 1.00 0.00 N ATOM 728 CA GLN A 49 8.139 9.267 6.173 1.00 0.00 C ATOM 729 C GLN A 49 7.285 8.932 4.960 1.00 0.00 C ATOM 730 O GLN A 49 6.549 7.943 4.945 1.00 0.00 O ATOM 731 CB GLN A 49 9.661 9.177 5.804 1.00 0.00 C ATOM 732 CG GLN A 49 10.119 7.691 5.549 1.00 0.00 C ATOM 733 CD GLN A 49 10.201 6.897 6.861 1.00 0.00 C ATOM 734 OE1 GLN A 49 11.022 7.210 7.725 1.00 0.00 O ATOM 735 NE2 GLN A 49 9.384 5.898 7.066 1.00 0.00 N ATOM 0 H GLN A 49 7.879 7.362 7.051 1.00 0.00 H new ATOM 0 HA GLN A 49 7.908 10.286 6.484 1.00 0.00 H new ATOM 0 HB2 GLN A 49 9.854 9.774 4.913 1.00 0.00 H new ATOM 0 HB3 GLN A 49 10.256 9.607 6.610 1.00 0.00 H new ATOM 0 HG2 GLN A 49 9.419 7.204 4.870 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.092 7.688 5.059 1.00 0.00 H new ATOM 0 HE21 GLN A 49 8.705 5.640 6.350 1.00 0.00 H new ATOM 0 HE22 GLN A 49 9.426 5.377 7.942 1.00 0.00 H new ATOM 744 N GLU A 50 7.411 9.779 3.935 1.00 0.00 N ATOM 745 CA GLU A 50 6.690 9.639 2.673 1.00 0.00 C ATOM 746 C GLU A 50 7.335 8.528 1.840 1.00 0.00 C ATOM 747 O GLU A 50 8.540 8.292 1.939 1.00 0.00 O ATOM 748 CB GLU A 50 6.714 10.983 1.885 1.00 0.00 C ATOM 749 CG GLU A 50 5.969 12.110 2.671 1.00 0.00 C ATOM 750 CD GLU A 50 6.747 12.507 3.935 1.00 0.00 C ATOM 751 OE1 GLU A 50 7.951 12.680 3.830 1.00 0.00 O ATOM 752 OE2 GLU A 50 6.132 12.635 4.985 1.00 0.00 O ATOM 0 H GLU A 50 8.026 10.592 3.962 1.00 0.00 H new ATOM 0 HA GLU A 50 5.652 9.379 2.880 1.00 0.00 H new ATOM 0 HB2 GLU A 50 7.746 11.283 1.704 1.00 0.00 H new ATOM 0 HB3 GLU A 50 6.246 10.845 0.910 1.00 0.00 H new ATOM 0 HG2 GLU A 50 5.841 12.982 2.030 1.00 0.00 H new ATOM 0 HG3 GLU A 50 4.971 11.768 2.946 1.00 0.00 H new ATOM 759 N LEU A 51 6.499 7.825 1.063 1.00 0.00 N ATOM 760 CA LEU A 51 6.962 6.693 0.237 1.00 0.00 C ATOM 761 C LEU A 51 7.346 7.170 -1.160 1.00 0.00 C ATOM 762 O LEU A 51 6.541 7.763 -1.875 1.00 0.00 O ATOM 763 CB LEU A 51 5.805 5.644 0.130 1.00 0.00 C ATOM 764 CG LEU A 51 5.690 4.725 1.407 1.00 0.00 C ATOM 765 CD1 LEU A 51 6.886 3.720 1.506 1.00 0.00 C ATOM 766 CD2 LEU A 51 5.599 5.571 2.722 1.00 0.00 C ATOM 0 H LEU A 51 5.500 8.017 0.987 1.00 0.00 H new ATOM 0 HA LEU A 51 7.840 6.244 0.702 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.860 6.166 -0.022 1.00 0.00 H new ATOM 0 HB3 LEU A 51 5.968 5.019 -0.748 1.00 0.00 H new ATOM 0 HG LEU A 51 4.767 4.156 1.296 1.00 0.00 H new ATOM 0 HD11 LEU A 51 6.771 3.105 2.398 1.00 0.00 H new ATOM 0 HD12 LEU A 51 6.898 3.081 0.623 1.00 0.00 H new ATOM 0 HD13 LEU A 51 7.823 4.274 1.565 1.00 0.00 H new ATOM 0 HD21 LEU A 51 5.521 4.903 3.580 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.493 6.186 2.821 1.00 0.00 H new ATOM 0 HD23 LEU A 51 4.719 6.213 2.681 1.00 0.00 H new ATOM 778 N THR A 52 8.628 6.958 -1.485 1.00 0.00 N ATOM 779 CA THR A 52 9.209 7.407 -2.707 1.00 0.00 C ATOM 780 C THR A 52 8.827 6.453 -3.790 1.00 0.00 C ATOM 781 O THR A 52 8.074 5.507 -3.573 1.00 0.00 O ATOM 782 CB THR A 52 10.757 7.492 -2.537 1.00 0.00 C ATOM 783 OG1 THR A 52 11.345 7.844 -3.777 1.00 0.00 O ATOM 784 CG2 THR A 52 11.362 6.146 -2.044 1.00 0.00 C ATOM 0 H THR A 52 9.281 6.459 -0.881 1.00 0.00 H new ATOM 0 HA THR A 52 8.846 8.400 -2.973 1.00 0.00 H new ATOM 0 HB THR A 52 10.970 8.250 -1.783 1.00 0.00 H new ATOM 0 HG1 THR A 52 11.034 8.734 -4.046 1.00 0.00 H new ATOM 0 HG21 THR A 52 12.442 6.249 -1.939 1.00 0.00 H new ATOM 0 HG22 THR A 52 10.927 5.883 -1.080 1.00 0.00 H new ATOM 0 HG23 THR A 52 11.141 5.361 -2.767 1.00 0.00 H new ATOM 792 N GLU A 53 9.338 6.762 -4.944 1.00 0.00 N ATOM 793 CA GLU A 53 9.067 5.996 -6.145 1.00 0.00 C ATOM 794 C GLU A 53 9.718 4.619 -6.092 1.00 0.00 C ATOM 795 O GLU A 53 9.035 3.620 -6.283 1.00 0.00 O ATOM 796 CB GLU A 53 9.565 6.780 -7.381 1.00 0.00 C ATOM 797 CG GLU A 53 8.765 8.107 -7.543 1.00 0.00 C ATOM 798 CD GLU A 53 9.236 8.902 -8.771 1.00 0.00 C ATOM 799 OE1 GLU A 53 10.045 8.389 -9.537 1.00 0.00 O ATOM 800 OE2 GLU A 53 8.763 10.011 -8.938 1.00 0.00 O ATOM 0 H GLU A 53 9.960 7.557 -5.090 1.00 0.00 H new ATOM 0 HA GLU A 53 7.990 5.844 -6.218 1.00 0.00 H new ATOM 0 HB2 GLU A 53 10.628 6.999 -7.276 1.00 0.00 H new ATOM 0 HB3 GLU A 53 9.453 6.169 -8.276 1.00 0.00 H new ATOM 0 HG2 GLU A 53 7.703 7.883 -7.639 1.00 0.00 H new ATOM 0 HG3 GLU A 53 8.883 8.716 -6.647 1.00 0.00 H new ATOM 807 N HIS A 54 11.046 4.576 -5.939 1.00 0.00 N ATOM 808 CA HIS A 54 11.762 3.286 -6.000 1.00 0.00 C ATOM 809 C HIS A 54 11.208 2.303 -4.961 1.00 0.00 C ATOM 810 O HIS A 54 10.873 1.171 -5.317 1.00 0.00 O ATOM 811 CB HIS A 54 13.271 3.532 -5.733 1.00 0.00 C ATOM 812 CG HIS A 54 13.812 4.516 -6.742 1.00 0.00 C ATOM 813 ND1 HIS A 54 14.108 4.149 -8.044 1.00 0.00 N ATOM 814 CD2 HIS A 54 14.110 5.853 -6.653 1.00 0.00 C ATOM 815 CE1 HIS A 54 14.562 5.243 -8.681 1.00 0.00 C ATOM 816 NE2 HIS A 54 14.583 6.310 -7.877 1.00 0.00 N ATOM 0 H HIS A 54 11.638 5.391 -5.776 1.00 0.00 H new ATOM 0 HA HIS A 54 11.622 2.851 -6.990 1.00 0.00 H new ATOM 0 HB2 HIS A 54 13.414 3.916 -4.723 1.00 0.00 H new ATOM 0 HB3 HIS A 54 13.820 2.592 -5.797 1.00 0.00 H new ATOM 0 HD2 HIS A 54 13.994 6.458 -5.766 1.00 0.00 H new ATOM 0 HE1 HIS A 54 14.872 5.257 -9.716 1.00 0.00 H new ATOM 0 HE2 HIS A 54 14.882 7.257 -8.111 1.00 0.00 H new ATOM 824 N GLU A 55 11.088 2.710 -3.687 1.00 0.00 N ATOM 825 CA GLU A 55 10.566 1.815 -2.659 1.00 0.00 C ATOM 826 C GLU A 55 9.141 1.372 -3.003 1.00 0.00 C ATOM 827 O GLU A 55 8.835 0.186 -2.994 1.00 0.00 O ATOM 828 CB GLU A 55 10.578 2.569 -1.306 1.00 0.00 C ATOM 829 CG GLU A 55 12.038 2.944 -0.895 1.00 0.00 C ATOM 830 CD GLU A 55 12.079 3.745 0.421 1.00 0.00 C ATOM 831 OE1 GLU A 55 11.040 3.908 1.047 1.00 0.00 O ATOM 832 OE2 GLU A 55 13.157 4.186 0.777 1.00 0.00 O ATOM 0 H GLU A 55 11.343 3.640 -3.354 1.00 0.00 H new ATOM 0 HA GLU A 55 11.188 0.922 -2.598 1.00 0.00 H new ATOM 0 HB2 GLU A 55 9.973 3.473 -1.382 1.00 0.00 H new ATOM 0 HB3 GLU A 55 10.126 1.947 -0.533 1.00 0.00 H new ATOM 0 HG2 GLU A 55 12.629 2.035 -0.785 1.00 0.00 H new ATOM 0 HG3 GLU A 55 12.500 3.529 -1.690 1.00 0.00 H new ATOM 839 N HIS A 56 8.272 2.340 -3.308 1.00 0.00 N ATOM 840 CA HIS A 56 6.876 2.036 -3.643 1.00 0.00 C ATOM 841 C HIS A 56 6.764 1.170 -4.923 1.00 0.00 C ATOM 842 O HIS A 56 6.076 0.149 -4.903 1.00 0.00 O ATOM 843 CB HIS A 56 6.094 3.359 -3.822 1.00 0.00 C ATOM 844 CG HIS A 56 4.642 3.082 -4.141 1.00 0.00 C ATOM 845 ND1 HIS A 56 4.148 3.185 -5.429 1.00 0.00 N ATOM 846 CD2 HIS A 56 3.598 2.640 -3.368 1.00 0.00 C ATOM 847 CE1 HIS A 56 2.862 2.805 -5.398 1.00 0.00 C ATOM 848 NE2 HIS A 56 2.475 2.462 -4.168 1.00 0.00 N ATOM 0 H HIS A 56 8.506 3.332 -3.330 1.00 0.00 H new ATOM 0 HA HIS A 56 6.447 1.458 -2.824 1.00 0.00 H new ATOM 0 HB2 HIS A 56 6.164 3.955 -2.912 1.00 0.00 H new ATOM 0 HB3 HIS A 56 6.542 3.947 -4.623 1.00 0.00 H new ATOM 0 HD2 HIS A 56 3.642 2.459 -2.304 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.217 2.780 -6.264 1.00 0.00 H new ATOM 0 HE2 HIS A 56 1.553 2.138 -3.877 1.00 0.00 H new ATOM 856 N GLN A 57 7.429 1.573 -6.031 1.00 0.00 N ATOM 857 CA GLN A 57 7.347 0.799 -7.286 1.00 0.00 C ATOM 858 C GLN A 57 7.927 -0.622 -7.113 1.00 0.00 C ATOM 859 O GLN A 57 7.373 -1.578 -7.672 1.00 0.00 O ATOM 860 CB GLN A 57 8.098 1.545 -8.452 1.00 0.00 C ATOM 861 CG GLN A 57 7.225 2.664 -9.134 1.00 0.00 C ATOM 862 CD GLN A 57 7.053 3.923 -8.275 1.00 0.00 C ATOM 863 OE1 GLN A 57 7.330 5.025 -8.735 1.00 0.00 O ATOM 864 NE2 GLN A 57 6.564 3.842 -7.078 1.00 0.00 N ATOM 0 H GLN A 57 8.013 2.408 -6.080 1.00 0.00 H new ATOM 0 HA GLN A 57 6.292 0.709 -7.543 1.00 0.00 H new ATOM 0 HB2 GLN A 57 9.011 1.994 -8.060 1.00 0.00 H new ATOM 0 HB3 GLN A 57 8.399 0.818 -9.206 1.00 0.00 H new ATOM 0 HG2 GLN A 57 7.684 2.942 -10.083 1.00 0.00 H new ATOM 0 HG3 GLN A 57 6.241 2.255 -9.364 1.00 0.00 H new ATOM 0 HE21 GLN A 57 6.329 2.931 -6.684 1.00 0.00 H new ATOM 0 HE22 GLN A 57 6.414 4.689 -6.530 1.00 0.00 H new ATOM 873 N GLN A 58 9.049 -0.764 -6.383 1.00 0.00 N ATOM 874 CA GLN A 58 9.684 -2.091 -6.215 1.00 0.00 C ATOM 875 C GLN A 58 8.712 -3.079 -5.555 1.00 0.00 C ATOM 876 O GLN A 58 8.473 -4.169 -6.087 1.00 0.00 O ATOM 877 CB GLN A 58 10.978 -1.953 -5.364 1.00 0.00 C ATOM 878 CG GLN A 58 11.833 -3.259 -5.390 1.00 0.00 C ATOM 879 CD GLN A 58 13.069 -3.114 -4.484 1.00 0.00 C ATOM 880 OE1 GLN A 58 12.931 -2.975 -3.267 1.00 0.00 O ATOM 881 NE2 GLN A 58 14.266 -3.118 -5.006 1.00 0.00 N ATOM 0 H GLN A 58 9.528 0.002 -5.909 1.00 0.00 H new ATOM 0 HA GLN A 58 9.946 -2.480 -7.199 1.00 0.00 H new ATOM 0 HB2 GLN A 58 11.574 -1.121 -5.741 1.00 0.00 H new ATOM 0 HB3 GLN A 58 10.712 -1.714 -4.334 1.00 0.00 H new ATOM 0 HG2 GLN A 58 11.228 -4.103 -5.058 1.00 0.00 H new ATOM 0 HG3 GLN A 58 12.147 -3.475 -6.411 1.00 0.00 H new ATOM 0 HE21 GLN A 58 14.383 -3.233 -6.013 1.00 0.00 H new ATOM 0 HE22 GLN A 58 15.084 -3.006 -4.407 1.00 0.00 H new ATOM 890 N MET A 59 8.163 -2.712 -4.380 1.00 0.00 N ATOM 891 CA MET A 59 7.236 -3.579 -3.659 1.00 0.00 C ATOM 892 C MET A 59 5.983 -3.836 -4.489 1.00 0.00 C ATOM 893 O MET A 59 5.432 -4.927 -4.456 1.00 0.00 O ATOM 894 CB MET A 59 6.836 -2.912 -2.326 1.00 0.00 C ATOM 895 CG MET A 59 8.063 -2.585 -1.445 1.00 0.00 C ATOM 896 SD MET A 59 8.850 -4.126 -0.860 1.00 0.00 S ATOM 897 CE MET A 59 10.327 -4.115 -1.905 1.00 0.00 C ATOM 0 H MET A 59 8.351 -1.822 -3.919 1.00 0.00 H new ATOM 0 HA MET A 59 7.731 -4.531 -3.465 1.00 0.00 H new ATOM 0 HB2 MET A 59 6.284 -1.995 -2.532 1.00 0.00 H new ATOM 0 HB3 MET A 59 6.164 -3.573 -1.779 1.00 0.00 H new ATOM 0 HG2 MET A 59 8.781 -1.995 -2.014 1.00 0.00 H new ATOM 0 HG3 MET A 59 7.756 -1.979 -0.593 1.00 0.00 H new ATOM 0 HE1 MET A 59 10.917 -5.010 -1.710 1.00 0.00 H new ATOM 0 HE2 MET A 59 10.031 -4.097 -2.954 1.00 0.00 H new ATOM 0 HE3 MET A 59 10.924 -3.231 -1.682 1.00 0.00 H new ATOM 907 N ARG A 60 5.520 -2.793 -5.186 1.00 0.00 N ATOM 908 CA ARG A 60 4.286 -2.904 -5.959 1.00 0.00 C ATOM 909 C ARG A 60 4.431 -4.022 -6.993 1.00 0.00 C ATOM 910 O ARG A 60 3.551 -4.881 -7.102 1.00 0.00 O ATOM 911 CB ARG A 60 4.032 -1.548 -6.665 1.00 0.00 C ATOM 912 CG ARG A 60 2.675 -1.558 -7.417 1.00 0.00 C ATOM 913 CD ARG A 60 2.431 -0.213 -8.123 1.00 0.00 C ATOM 914 NE ARG A 60 3.442 -0.001 -9.178 1.00 0.00 N ATOM 915 CZ ARG A 60 3.423 -0.659 -10.353 1.00 0.00 C ATOM 916 NH1 ARG A 60 2.491 -1.539 -10.614 1.00 0.00 N ATOM 917 NH2 ARG A 60 4.347 -0.417 -11.244 1.00 0.00 N ATOM 0 H ARG A 60 5.973 -1.880 -5.229 1.00 0.00 H new ATOM 0 HA ARG A 60 3.446 -3.142 -5.307 1.00 0.00 H new ATOM 0 HB2 ARG A 60 4.038 -0.744 -5.929 1.00 0.00 H new ATOM 0 HB3 ARG A 60 4.840 -1.343 -7.368 1.00 0.00 H new ATOM 0 HG2 ARG A 60 2.666 -2.365 -8.150 1.00 0.00 H new ATOM 0 HG3 ARG A 60 1.866 -1.757 -6.714 1.00 0.00 H new ATOM 0 HD2 ARG A 60 1.432 -0.198 -8.558 1.00 0.00 H new ATOM 0 HD3 ARG A 60 2.475 0.600 -7.398 1.00 0.00 H new ATOM 0 HE ARG A 60 4.188 0.674 -9.009 1.00 0.00 H new ATOM 0 HH11 ARG A 60 1.766 -1.734 -9.923 1.00 0.00 H new ATOM 0 HH12 ARG A 60 2.489 -2.030 -11.508 1.00 0.00 H new ATOM 0 HH21 ARG A 60 5.078 0.267 -11.048 1.00 0.00 H new ATOM 0 HH22 ARG A 60 4.338 -0.912 -12.136 1.00 0.00 H new ATOM 931 N ASP A 61 5.543 -4.024 -7.738 1.00 0.00 N ATOM 932 CA ASP A 61 5.794 -5.052 -8.738 1.00 0.00 C ATOM 933 C ASP A 61 5.902 -6.421 -8.062 1.00 0.00 C ATOM 934 O ASP A 61 5.350 -7.408 -8.544 1.00 0.00 O ATOM 935 CB ASP A 61 7.116 -4.694 -9.456 1.00 0.00 C ATOM 936 CG ASP A 61 6.986 -3.372 -10.229 1.00 0.00 C ATOM 937 OD1 ASP A 61 5.919 -3.117 -10.766 1.00 0.00 O ATOM 938 OD2 ASP A 61 7.962 -2.641 -10.282 1.00 0.00 O ATOM 0 H ASP A 61 6.279 -3.322 -7.662 1.00 0.00 H new ATOM 0 HA ASP A 61 4.977 -5.099 -9.458 1.00 0.00 H new ATOM 0 HB2 ASP A 61 7.920 -4.614 -8.725 1.00 0.00 H new ATOM 0 HB3 ASP A 61 7.389 -5.495 -10.143 1.00 0.00 H new ATOM 943 N ASP A 62 6.620 -6.462 -6.929 1.00 0.00 N ATOM 944 CA ASP A 62 6.803 -7.713 -6.180 1.00 0.00 C ATOM 945 C ASP A 62 5.446 -8.239 -5.661 1.00 0.00 C ATOM 946 O ASP A 62 5.131 -9.414 -5.829 1.00 0.00 O ATOM 947 CB ASP A 62 7.751 -7.464 -4.975 1.00 0.00 C ATOM 948 CG ASP A 62 9.089 -6.883 -5.455 1.00 0.00 C ATOM 949 OD1 ASP A 62 9.563 -7.314 -6.492 1.00 0.00 O ATOM 950 OD2 ASP A 62 9.622 -6.015 -4.774 1.00 0.00 O ATOM 0 H ASP A 62 7.079 -5.651 -6.515 1.00 0.00 H new ATOM 0 HA ASP A 62 7.238 -8.457 -6.847 1.00 0.00 H new ATOM 0 HB2 ASP A 62 7.281 -6.777 -4.271 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.924 -8.399 -4.441 1.00 0.00 H new ATOM 955 N LEU A 63 4.630 -7.354 -5.055 1.00 0.00 N ATOM 956 CA LEU A 63 3.309 -7.755 -4.532 1.00 0.00 C ATOM 957 C LEU A 63 2.386 -8.201 -5.675 1.00 0.00 C ATOM 958 O LEU A 63 1.741 -9.256 -5.566 1.00 0.00 O ATOM 959 CB LEU A 63 2.667 -6.584 -3.665 1.00 0.00 C ATOM 960 CG LEU A 63 2.981 -6.705 -2.108 1.00 0.00 C ATOM 961 CD1 LEU A 63 2.328 -7.991 -1.455 1.00 0.00 C ATOM 962 CD2 LEU A 63 4.520 -6.661 -1.828 1.00 0.00 C ATOM 0 H LEU A 63 4.858 -6.369 -4.917 1.00 0.00 H new ATOM 0 HA LEU A 63 3.440 -8.611 -3.870 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.038 -5.626 -4.030 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.587 -6.584 -3.811 1.00 0.00 H new ATOM 0 HG LEU A 63 2.523 -5.837 -1.635 1.00 0.00 H new ATOM 0 HD11 LEU A 63 2.573 -8.024 -0.393 1.00 0.00 H new ATOM 0 HD12 LEU A 63 1.246 -7.951 -1.576 1.00 0.00 H new ATOM 0 HD13 LEU A 63 2.715 -8.884 -1.945 1.00 0.00 H new ATOM 0 HD21 LEU A 63 4.697 -6.746 -0.756 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.007 -7.489 -2.343 1.00 0.00 H new ATOM 0 HD23 LEU A 63 4.929 -5.717 -2.190 1.00 0.00 H new ATOM 974 N GLU A 64 2.326 -7.432 -6.781 1.00 0.00 N ATOM 975 CA GLU A 64 1.470 -7.815 -7.909 1.00 0.00 C ATOM 976 C GLU A 64 1.865 -9.207 -8.433 1.00 0.00 C ATOM 977 O GLU A 64 1.011 -10.064 -8.631 1.00 0.00 O ATOM 978 CB GLU A 64 1.604 -6.733 -9.009 1.00 0.00 C ATOM 979 CG GLU A 64 0.587 -6.962 -10.169 1.00 0.00 C ATOM 980 CD GLU A 64 0.704 -5.867 -11.251 1.00 0.00 C ATOM 981 OE1 GLU A 64 1.256 -4.811 -10.967 1.00 0.00 O ATOM 982 OE2 GLU A 64 0.240 -6.108 -12.353 1.00 0.00 O ATOM 0 H GLU A 64 2.847 -6.565 -6.911 1.00 0.00 H new ATOM 0 HA GLU A 64 0.429 -7.877 -7.592 1.00 0.00 H new ATOM 0 HB2 GLU A 64 1.442 -5.748 -8.572 1.00 0.00 H new ATOM 0 HB3 GLU A 64 2.619 -6.742 -9.407 1.00 0.00 H new ATOM 0 HG2 GLU A 64 0.761 -7.939 -10.619 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -0.427 -6.972 -9.768 1.00 0.00 H new ATOM 989 N LYS A 65 3.169 -9.414 -8.642 1.00 0.00 N ATOM 990 CA LYS A 65 3.701 -10.693 -9.140 1.00 0.00 C ATOM 991 C LYS A 65 3.384 -11.854 -8.178 1.00 0.00 C ATOM 992 O LYS A 65 3.049 -12.957 -8.627 1.00 0.00 O ATOM 993 CB LYS A 65 5.246 -10.544 -9.322 1.00 0.00 C ATOM 994 CG LYS A 65 5.605 -9.571 -10.518 1.00 0.00 C ATOM 995 CD LYS A 65 5.601 -10.318 -11.894 1.00 0.00 C ATOM 996 CE LYS A 65 5.881 -9.327 -13.053 1.00 0.00 C ATOM 997 NZ LYS A 65 4.793 -8.308 -13.085 1.00 0.00 N ATOM 0 H LYS A 65 3.884 -8.707 -8.473 1.00 0.00 H new ATOM 0 HA LYS A 65 3.227 -10.930 -10.092 1.00 0.00 H new ATOM 0 HB2 LYS A 65 5.686 -10.164 -8.400 1.00 0.00 H new ATOM 0 HB3 LYS A 65 5.687 -11.524 -9.506 1.00 0.00 H new ATOM 0 HG2 LYS A 65 4.888 -8.751 -10.547 1.00 0.00 H new ATOM 0 HG3 LYS A 65 6.587 -9.130 -10.346 1.00 0.00 H new ATOM 0 HD2 LYS A 65 6.356 -11.104 -11.890 1.00 0.00 H new ATOM 0 HD3 LYS A 65 4.637 -10.803 -12.048 1.00 0.00 H new ATOM 0 HE2 LYS A 65 6.847 -8.843 -12.911 1.00 0.00 H new ATOM 0 HE3 LYS A 65 5.928 -9.860 -14.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 4.756 -7.869 -14.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 3.882 -8.766 -12.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 4.981 -7.577 -12.370 1.00 0.00 H new ATOM 1011 N GLU A 66 3.455 -11.581 -6.870 1.00 0.00 N ATOM 1012 CA GLU A 66 3.142 -12.590 -5.841 1.00 0.00 C ATOM 1013 C GLU A 66 1.630 -12.872 -5.828 1.00 0.00 C ATOM 1014 O GLU A 66 1.221 -14.021 -5.735 1.00 0.00 O ATOM 1015 CB GLU A 66 3.629 -12.090 -4.445 1.00 0.00 C ATOM 1016 CG GLU A 66 5.190 -12.177 -4.326 1.00 0.00 C ATOM 1017 CD GLU A 66 5.696 -11.532 -3.022 1.00 0.00 C ATOM 1018 OE1 GLU A 66 4.878 -11.162 -2.193 1.00 0.00 O ATOM 1019 OE2 GLU A 66 6.901 -11.414 -2.879 1.00 0.00 O ATOM 0 H GLU A 66 3.726 -10.672 -6.495 1.00 0.00 H new ATOM 0 HA GLU A 66 3.661 -13.520 -6.073 1.00 0.00 H new ATOM 0 HB2 GLU A 66 3.307 -11.060 -4.292 1.00 0.00 H new ATOM 0 HB3 GLU A 66 3.168 -12.689 -3.660 1.00 0.00 H new ATOM 0 HG2 GLU A 66 5.500 -13.221 -4.360 1.00 0.00 H new ATOM 0 HG3 GLU A 66 5.649 -11.680 -5.181 1.00 0.00 H new ATOM 1026 N ARG A 67 0.808 -11.814 -5.917 1.00 0.00 N ATOM 1027 CA ARG A 67 -0.661 -11.966 -5.898 1.00 0.00 C ATOM 1028 C ARG A 67 -1.131 -12.946 -6.998 1.00 0.00 C ATOM 1029 O ARG A 67 -1.950 -13.834 -6.743 1.00 0.00 O ATOM 1030 CB ARG A 67 -1.313 -10.564 -6.096 1.00 0.00 C ATOM 1031 CG ARG A 67 -1.038 -9.600 -4.844 1.00 0.00 C ATOM 1032 CD ARG A 67 -2.317 -9.419 -3.975 1.00 0.00 C ATOM 1033 NE ARG A 67 -2.826 -10.734 -3.563 1.00 0.00 N ATOM 1034 CZ ARG A 67 -4.000 -10.892 -2.929 1.00 0.00 C ATOM 1035 NH1 ARG A 67 -4.746 -9.859 -2.637 1.00 0.00 N ATOM 1036 NH2 ARG A 67 -4.399 -12.089 -2.605 1.00 0.00 N ATOM 0 H ARG A 67 1.130 -10.850 -6.002 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.968 -12.382 -4.938 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -0.919 -10.104 -7.003 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -2.388 -10.679 -6.238 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -0.237 -10.015 -4.233 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -0.697 -8.628 -5.199 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.089 -8.815 -3.097 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.080 -8.884 -4.541 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.265 -11.561 -3.767 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.439 -8.920 -2.891 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -5.635 -9.992 -2.155 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -3.821 -12.898 -2.833 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -5.289 -12.217 -2.124 1.00 0.00 H new ATOM 1050 N GLU A 68 -0.585 -12.792 -8.213 1.00 0.00 N ATOM 1051 CA GLU A 68 -0.935 -13.674 -9.339 1.00 0.00 C ATOM 1052 C GLU A 68 -0.458 -15.093 -9.051 1.00 0.00 C ATOM 1053 O GLU A 68 -1.264 -16.021 -8.975 1.00 0.00 O ATOM 1054 CB GLU A 68 -0.267 -13.131 -10.631 1.00 0.00 C ATOM 1055 CG GLU A 68 -0.825 -11.721 -10.959 1.00 0.00 C ATOM 1056 CD GLU A 68 -0.155 -11.151 -12.218 1.00 0.00 C ATOM 1057 OE1 GLU A 68 -0.272 -11.782 -13.257 1.00 0.00 O ATOM 1058 OE2 GLU A 68 0.458 -10.098 -12.126 1.00 0.00 O ATOM 0 H GLU A 68 0.097 -12.069 -8.442 1.00 0.00 H new ATOM 0 HA GLU A 68 -2.017 -13.694 -9.473 1.00 0.00 H new ATOM 0 HB2 GLU A 68 0.814 -13.083 -10.500 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -0.457 -13.810 -11.462 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -1.903 -11.777 -11.109 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -0.654 -11.052 -10.116 1.00 0.00 H new