USER MOD reduce.3.24.130724 H: found=0, std=0, add=640, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 642 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 65 HIS : no HD1:sc= 0.607 K(o=1.2,f=-9.2!) USER MOD Set 1.2: B 95 THR OG1 : rot -54:sc= 0.628 USER MOD Set 2.1: A 62 HIS : no HD1:sc= -0.083 K(o=-0.031,f=-1.1) USER MOD Set 2.2: A 63 SER OG : rot 114:sc= 0.0525 USER MOD Set 3.1: A 10 CYS SG : rot 180:sc= 1.07 USER MOD Set 3.2: A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.3: A 81 THR OG1 : rot -67:sc= 1.36 USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 14 GLN : amide:sc= -0.419 X(o=-0.42,f=-0.18) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0461 USER MOD Single : A 25 SER OG : rot 51:sc= -1.27 USER MOD Single : A 28 ASN : amide:sc= -0.647 K(o=-0.65,f=-3!) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -164:sc= -0.0213 (180deg=-0.301) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.0384 USER MOD Single : A 56 ASN : amide:sc= -2.7! C(o=-2.7!,f=-9.1!) USER MOD Single : A 58 THR OG1 : rot -169:sc= 0 USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= -0.197 K(o=-0.2,f=-2.2!) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 SER OG : rot -13:sc= 0.856 USER MOD Single : A 76 SER OG : rot 180:sc= 0.0415 USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 GLN : amide:sc= -0.21 K(o=-0.21,f=-0.89) USER MOD Single : B 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 82 N VAL A 7 8.347 4.313 -14.919 1.00 0.00 N ATOM 83 CA VAL A 7 7.580 3.114 -15.260 1.00 0.00 C ATOM 84 C VAL A 7 6.770 2.607 -14.066 1.00 0.00 C ATOM 85 O VAL A 7 7.283 2.525 -12.947 1.00 0.00 O ATOM 86 CB VAL A 7 8.495 1.979 -15.772 1.00 0.00 C ATOM 87 CG1 VAL A 7 9.018 2.303 -17.164 1.00 0.00 C ATOM 88 CG2 VAL A 7 9.648 1.729 -14.807 1.00 0.00 C ATOM 0 HA VAL A 7 6.895 3.402 -16.057 1.00 0.00 H new ATOM 0 HB VAL A 7 7.903 1.066 -15.830 1.00 0.00 H new ATOM 0 HG11 VAL A 7 9.661 1.493 -17.509 1.00 0.00 H new ATOM 0 HG12 VAL A 7 8.179 2.418 -17.850 1.00 0.00 H new ATOM 0 HG13 VAL A 7 9.590 3.231 -17.131 1.00 0.00 H new ATOM 0 HG21 VAL A 7 10.276 0.926 -15.191 1.00 0.00 H new ATOM 0 HG22 VAL A 7 10.242 2.638 -14.706 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.252 1.445 -13.832 1.00 0.00 H new ATOM 98 N GLN A 8 5.503 2.266 -14.317 1.00 0.00 N ATOM 99 CA GLN A 8 4.612 1.763 -13.270 1.00 0.00 C ATOM 100 C GLN A 8 4.429 0.247 -13.372 1.00 0.00 C ATOM 101 O GLN A 8 4.527 -0.330 -14.458 1.00 0.00 O ATOM 102 CB GLN A 8 3.247 2.464 -13.339 1.00 0.00 C ATOM 103 CG GLN A 8 2.591 2.422 -14.713 1.00 0.00 C ATOM 104 CD GLN A 8 1.127 2.828 -14.678 1.00 0.00 C ATOM 105 OE1 GLN A 8 0.341 2.291 -13.898 1.00 0.00 O ATOM 106 NE2 GLN A 8 0.752 3.781 -15.526 1.00 0.00 N ATOM 0 H GLN A 8 5.071 2.330 -15.239 1.00 0.00 H new ATOM 0 HA GLN A 8 5.076 1.985 -12.309 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.577 2.001 -12.615 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.370 3.505 -13.040 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.131 3.085 -15.389 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.674 1.414 -15.120 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.435 4.201 -16.156 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -0.219 4.093 -15.546 1.00 0.00 H new ATOM 115 N ARG A 9 4.168 -0.392 -12.228 1.00 0.00 N ATOM 116 CA ARG A 9 3.975 -1.841 -12.174 1.00 0.00 C ATOM 117 C ARG A 9 3.007 -2.232 -11.052 1.00 0.00 C ATOM 118 O ARG A 9 2.947 -1.575 -10.010 1.00 0.00 O ATOM 119 CB ARG A 9 5.322 -2.541 -11.966 1.00 0.00 C ATOM 120 CG ARG A 9 5.253 -4.057 -12.085 1.00 0.00 C ATOM 121 CD ARG A 9 6.537 -4.715 -11.605 1.00 0.00 C ATOM 122 NE ARG A 9 6.973 -5.786 -12.502 1.00 0.00 N ATOM 123 CZ ARG A 9 6.426 -7.006 -12.534 1.00 0.00 C ATOM 124 NH1 ARG A 9 5.418 -7.317 -11.720 1.00 0.00 N ATOM 125 NH2 ARG A 9 6.890 -7.918 -13.383 1.00 0.00 N ATOM 0 H ARG A 9 4.086 0.075 -11.325 1.00 0.00 H new ATOM 0 HA ARG A 9 3.542 -2.159 -13.122 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.035 -2.161 -12.698 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.707 -2.281 -10.980 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.412 -4.430 -11.501 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.068 -4.333 -13.123 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.323 -3.964 -11.529 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.385 -5.120 -10.604 1.00 0.00 H new ATOM 0 HE ARG A 9 7.742 -5.590 -13.143 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.058 -6.622 -11.066 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.007 -8.250 -11.751 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.662 -7.687 -14.008 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.474 -8.849 -13.409 1.00 0.00 H new ATOM 139 N CYS A 10 2.258 -3.314 -11.275 1.00 0.00 N ATOM 140 CA CYS A 10 1.298 -3.809 -10.289 1.00 0.00 C ATOM 141 C CYS A 10 1.956 -4.820 -9.352 1.00 0.00 C ATOM 142 O CYS A 10 2.514 -5.824 -9.803 1.00 0.00 O ATOM 143 CB CYS A 10 0.098 -4.452 -10.990 1.00 0.00 C ATOM 144 SG CYS A 10 -0.909 -3.292 -11.945 1.00 0.00 S ATOM 0 H CYS A 10 2.299 -3.865 -12.133 1.00 0.00 H new ATOM 0 HA CYS A 10 0.952 -2.961 -9.698 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.457 -5.237 -11.655 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.532 -4.932 -10.241 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.896 -3.930 -12.501 1.00 0.00 H new ATOM 150 N VAL A 11 1.886 -4.551 -8.050 1.00 0.00 N ATOM 151 CA VAL A 11 2.473 -5.435 -7.046 1.00 0.00 C ATOM 152 C VAL A 11 1.387 -6.149 -6.242 1.00 0.00 C ATOM 153 O VAL A 11 0.568 -5.505 -5.582 1.00 0.00 O ATOM 154 CB VAL A 11 3.394 -4.660 -6.078 1.00 0.00 C ATOM 155 CG1 VAL A 11 4.149 -5.621 -5.173 1.00 0.00 C ATOM 156 CG2 VAL A 11 4.362 -3.767 -6.847 1.00 0.00 C ATOM 0 H VAL A 11 1.427 -3.725 -7.665 1.00 0.00 H new ATOM 0 HA VAL A 11 3.069 -6.173 -7.583 1.00 0.00 H new ATOM 0 HB VAL A 11 2.770 -4.021 -5.453 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.792 -5.056 -4.498 1.00 0.00 H new ATOM 0 HG12 VAL A 11 3.438 -6.207 -4.591 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.759 -6.290 -5.780 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.000 -3.232 -6.144 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.980 -4.380 -7.503 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.799 -3.050 -7.445 1.00 0.00 H new ATOM 166 N ILE A 12 1.386 -7.480 -6.305 1.00 0.00 N ATOM 167 CA ILE A 12 0.401 -8.290 -5.589 1.00 0.00 C ATOM 168 C ILE A 12 0.971 -8.805 -4.267 1.00 0.00 C ATOM 169 O ILE A 12 1.937 -9.571 -4.256 1.00 0.00 O ATOM 170 CB ILE A 12 -0.071 -9.492 -6.445 1.00 0.00 C ATOM 171 CG1 ILE A 12 -0.466 -9.035 -7.856 1.00 0.00 C ATOM 172 CG2 ILE A 12 -1.238 -10.199 -5.769 1.00 0.00 C ATOM 173 CD1 ILE A 12 0.677 -9.062 -8.851 1.00 0.00 C ATOM 0 H ILE A 12 2.059 -8.022 -6.847 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.454 -7.646 -5.384 1.00 0.00 H new ATOM 0 HB ILE A 12 0.758 -10.194 -6.534 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.270 -9.674 -8.223 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.864 -8.022 -7.801 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.558 -11.041 -6.383 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.926 -10.562 -4.790 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.067 -9.501 -5.650 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.320 -8.726 -9.824 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.473 -8.401 -8.509 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.061 -10.079 -8.937 1.00 0.00 H new ATOM 185 N ILE A 13 0.369 -8.379 -3.153 1.00 0.00 N ATOM 186 CA ILE A 13 0.822 -8.798 -1.825 1.00 0.00 C ATOM 187 C ILE A 13 -0.239 -9.642 -1.115 1.00 0.00 C ATOM 188 O ILE A 13 -1.402 -9.243 -1.026 1.00 0.00 O ATOM 189 CB ILE A 13 1.175 -7.581 -0.935 1.00 0.00 C ATOM 190 CG1 ILE A 13 2.081 -6.603 -1.692 1.00 0.00 C ATOM 191 CG2 ILE A 13 1.846 -8.039 0.355 1.00 0.00 C ATOM 192 CD1 ILE A 13 1.428 -5.268 -1.978 1.00 0.00 C ATOM 0 H ILE A 13 -0.431 -7.746 -3.145 1.00 0.00 H new ATOM 0 HA ILE A 13 1.718 -9.400 -1.977 1.00 0.00 H new ATOM 0 HB ILE A 13 0.250 -7.064 -0.679 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.988 -6.437 -1.111 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.385 -7.058 -2.634 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.087 -7.171 0.968 1.00 0.00 H new ATOM 0 HG22 ILE A 13 1.170 -8.694 0.904 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.762 -8.580 0.117 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.128 -4.628 -2.516 1.00 0.00 H new ATOM 0 HD12 ILE A 13 0.537 -5.422 -2.586 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.149 -4.791 -1.039 1.00 0.00 H new ATOM 204 N GLN A 14 0.176 -10.804 -0.605 1.00 0.00 N ATOM 205 CA GLN A 14 -0.724 -11.709 0.110 1.00 0.00 C ATOM 206 C GLN A 14 -0.391 -11.734 1.604 1.00 0.00 C ATOM 207 O GLN A 14 0.763 -11.944 1.983 1.00 0.00 O ATOM 208 CB GLN A 14 -0.615 -13.125 -0.468 1.00 0.00 C ATOM 209 CG GLN A 14 -1.796 -14.023 -0.119 1.00 0.00 C ATOM 210 CD GLN A 14 -1.427 -15.144 0.838 1.00 0.00 C ATOM 211 OE1 GLN A 14 -2.155 -15.423 1.789 1.00 0.00 O ATOM 212 NE2 GLN A 14 -0.296 -15.801 0.590 1.00 0.00 N ATOM 0 H GLN A 14 1.136 -11.141 -0.675 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.744 -11.346 -0.014 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.528 -13.059 -1.553 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.302 -13.587 -0.102 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.586 -13.418 0.326 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.201 -14.453 -1.035 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.281 -15.539 -0.209 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.006 -16.566 1.199 1.00 0.00 H new ATOM 221 N LYS A 15 -1.404 -11.519 2.449 1.00 0.00 N ATOM 222 CA LYS A 15 -1.216 -11.518 3.903 1.00 0.00 C ATOM 223 C LYS A 15 -0.728 -12.883 4.393 1.00 0.00 C ATOM 224 O LYS A 15 -1.329 -13.913 4.084 1.00 0.00 O ATOM 225 CB LYS A 15 -2.522 -11.140 4.615 1.00 0.00 C ATOM 226 CG LYS A 15 -2.340 -10.768 6.081 1.00 0.00 C ATOM 227 CD LYS A 15 -3.571 -11.119 6.905 1.00 0.00 C ATOM 228 CE LYS A 15 -3.905 -10.025 7.911 1.00 0.00 C ATOM 229 NZ LYS A 15 -5.220 -10.261 8.574 1.00 0.00 N ATOM 0 H LYS A 15 -2.363 -11.343 2.151 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.456 -10.774 4.142 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.980 -10.301 4.091 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.217 -11.977 4.546 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.471 -11.288 6.484 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.138 -9.700 6.164 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.421 -11.275 6.241 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.401 -12.058 7.431 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.121 -9.975 8.667 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.922 -9.060 7.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.410 -9.495 9.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.972 -10.283 7.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.196 -11.170 9.078 1.00 0.00 H new ATOM 243 N ASP A 16 0.368 -12.876 5.155 1.00 0.00 N ATOM 244 CA ASP A 16 0.953 -14.106 5.691 1.00 0.00 C ATOM 245 C ASP A 16 0.994 -14.073 7.220 1.00 0.00 C ATOM 246 O ASP A 16 0.426 -13.172 7.843 1.00 0.00 O ATOM 247 CB ASP A 16 2.368 -14.289 5.129 1.00 0.00 C ATOM 248 CG ASP A 16 2.683 -15.731 4.774 1.00 0.00 C ATOM 249 OD1 ASP A 16 1.820 -16.400 4.167 1.00 0.00 O ATOM 250 OD2 ASP A 16 3.798 -16.189 5.100 1.00 0.00 O ATOM 0 H ASP A 16 0.870 -12.027 5.415 1.00 0.00 H new ATOM 0 HA ASP A 16 0.330 -14.948 5.389 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.483 -13.668 4.240 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.093 -13.934 5.862 1.00 0.00 H new ATOM 255 N ASP A 17 1.669 -15.056 7.823 1.00 0.00 N ATOM 256 CA ASP A 17 1.786 -15.131 9.281 1.00 0.00 C ATOM 257 C ASP A 17 2.358 -13.834 9.861 1.00 0.00 C ATOM 258 O ASP A 17 1.972 -13.412 10.952 1.00 0.00 O ATOM 259 CB ASP A 17 2.664 -16.317 9.692 1.00 0.00 C ATOM 260 CG ASP A 17 1.946 -17.646 9.553 1.00 0.00 C ATOM 261 OD1 ASP A 17 1.135 -17.980 10.443 1.00 0.00 O ATOM 262 OD2 ASP A 17 2.193 -18.352 8.553 1.00 0.00 O ATOM 0 H ASP A 17 2.142 -15.810 7.324 1.00 0.00 H new ATOM 0 HA ASP A 17 0.783 -15.274 9.684 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.565 -16.328 9.078 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.984 -16.187 10.726 1.00 0.00 H new ATOM 267 N ASN A 18 3.275 -13.203 9.125 1.00 0.00 N ATOM 268 CA ASN A 18 3.889 -11.951 9.574 1.00 0.00 C ATOM 269 C ASN A 18 3.205 -10.726 8.949 1.00 0.00 C ATOM 270 O ASN A 18 3.724 -9.612 9.037 1.00 0.00 O ATOM 271 CB ASN A 18 5.389 -11.938 9.244 1.00 0.00 C ATOM 272 CG ASN A 18 6.138 -13.120 9.838 1.00 0.00 C ATOM 273 OD1 ASN A 18 5.677 -13.750 10.789 1.00 0.00 O ATOM 274 ND2 ASN A 18 7.306 -13.424 9.278 1.00 0.00 N ATOM 0 H ASN A 18 3.608 -13.536 8.220 1.00 0.00 H new ATOM 0 HA ASN A 18 3.758 -11.894 10.655 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.517 -11.940 8.162 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.829 -11.012 9.615 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.855 -14.205 9.636 1.00 0.00 H new ATOM 0 HD22 ASN A 18 7.652 -12.876 8.491 1.00 0.00 H new ATOM 281 N GLY A 19 2.040 -10.932 8.323 1.00 0.00 N ATOM 282 CA GLY A 19 1.319 -9.830 7.704 1.00 0.00 C ATOM 283 C GLY A 19 2.044 -9.258 6.497 1.00 0.00 C ATOM 284 O GLY A 19 2.989 -9.867 5.987 1.00 0.00 O ATOM 0 H GLY A 19 1.587 -11.842 8.236 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.330 -10.174 7.399 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.169 -9.040 8.440 1.00 0.00 H new ATOM 288 N PHE A 20 1.607 -8.082 6.044 1.00 0.00 N ATOM 289 CA PHE A 20 2.227 -7.423 4.896 1.00 0.00 C ATOM 290 C PHE A 20 3.609 -6.889 5.269 1.00 0.00 C ATOM 291 O PHE A 20 4.598 -7.169 4.588 1.00 0.00 O ATOM 292 CB PHE A 20 1.354 -6.270 4.385 1.00 0.00 C ATOM 293 CG PHE A 20 -0.084 -6.640 4.136 1.00 0.00 C ATOM 294 CD1 PHE A 20 -0.420 -7.620 3.212 1.00 0.00 C ATOM 295 CD2 PHE A 20 -1.103 -5.998 4.824 1.00 0.00 C ATOM 296 CE1 PHE A 20 -1.745 -7.949 2.980 1.00 0.00 C ATOM 297 CE2 PHE A 20 -2.427 -6.321 4.594 1.00 0.00 C ATOM 298 CZ PHE A 20 -2.748 -7.298 3.673 1.00 0.00 C ATOM 0 H PHE A 20 0.827 -7.568 6.454 1.00 0.00 H new ATOM 0 HA PHE A 20 2.328 -8.164 4.103 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.387 -5.457 5.110 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.784 -5.888 3.459 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.360 -8.131 2.668 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.859 -5.236 5.549 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.994 -8.713 2.259 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.210 -5.810 5.134 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.782 -7.553 3.494 1.00 0.00 H new ATOM 308 N GLY A 21 3.663 -6.120 6.360 1.00 0.00 N ATOM 309 CA GLY A 21 4.918 -5.554 6.822 1.00 0.00 C ATOM 310 C GLY A 21 5.461 -4.480 5.893 1.00 0.00 C ATOM 311 O GLY A 21 6.591 -4.583 5.419 1.00 0.00 O ATOM 0 H GLY A 21 2.853 -5.880 6.932 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.775 -5.129 7.816 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.656 -6.350 6.919 1.00 0.00 H new ATOM 315 N LEU A 22 4.656 -3.451 5.635 1.00 0.00 N ATOM 316 CA LEU A 22 5.067 -2.353 4.758 1.00 0.00 C ATOM 317 C LEU A 22 4.405 -1.042 5.178 1.00 0.00 C ATOM 318 O LEU A 22 3.216 -1.011 5.499 1.00 0.00 O ATOM 319 CB LEU A 22 4.732 -2.675 3.297 1.00 0.00 C ATOM 320 CG LEU A 22 3.329 -3.241 3.053 1.00 0.00 C ATOM 321 CD1 LEU A 22 2.354 -2.125 2.706 1.00 0.00 C ATOM 322 CD2 LEU A 22 3.363 -4.289 1.949 1.00 0.00 C ATOM 0 H LEU A 22 3.716 -3.353 6.020 1.00 0.00 H new ATOM 0 HA LEU A 22 6.147 -2.235 4.849 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.846 -1.766 2.707 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.464 -3.391 2.924 1.00 0.00 H new ATOM 0 HG LEU A 22 2.986 -3.720 3.970 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.363 -2.547 2.536 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.309 -1.412 3.530 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.691 -1.615 1.803 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.359 -4.681 1.788 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.727 -3.835 1.027 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.028 -5.103 2.240 1.00 0.00 H new ATOM 334 N THR A 23 5.185 0.039 5.180 1.00 0.00 N ATOM 335 CA THR A 23 4.680 1.356 5.567 1.00 0.00 C ATOM 336 C THR A 23 4.527 2.268 4.352 1.00 0.00 C ATOM 337 O THR A 23 5.384 2.289 3.468 1.00 0.00 O ATOM 338 CB THR A 23 5.617 1.995 6.596 1.00 0.00 C ATOM 339 OG1 THR A 23 6.932 2.114 6.076 1.00 0.00 O ATOM 340 CG2 THR A 23 5.703 1.209 7.887 1.00 0.00 C ATOM 0 H THR A 23 6.171 0.028 4.917 1.00 0.00 H new ATOM 0 HA THR A 23 3.694 1.225 6.014 1.00 0.00 H new ATOM 0 HB THR A 23 5.190 2.975 6.809 1.00 0.00 H new ATOM 0 HG1 THR A 23 7.514 2.526 6.749 1.00 0.00 H new ATOM 0 HG21 THR A 23 6.382 1.713 8.575 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.713 1.141 8.338 1.00 0.00 H new ATOM 0 HG23 THR A 23 6.076 0.206 7.678 1.00 0.00 H new ATOM 348 N VAL A 24 3.422 3.016 4.310 1.00 0.00 N ATOM 349 CA VAL A 24 3.146 3.925 3.198 1.00 0.00 C ATOM 350 C VAL A 24 2.875 5.351 3.686 1.00 0.00 C ATOM 351 O VAL A 24 2.358 5.556 4.783 1.00 0.00 O ATOM 352 CB VAL A 24 1.933 3.441 2.373 1.00 0.00 C ATOM 353 CG1 VAL A 24 1.799 4.247 1.090 1.00 0.00 C ATOM 354 CG2 VAL A 24 2.046 1.953 2.066 1.00 0.00 C ATOM 0 H VAL A 24 2.704 3.009 5.034 1.00 0.00 H new ATOM 0 HA VAL A 24 4.037 3.929 2.570 1.00 0.00 H new ATOM 0 HB VAL A 24 1.034 3.597 2.969 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.939 3.890 0.524 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.661 5.300 1.335 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.702 4.129 0.491 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.181 1.635 1.484 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.956 1.767 1.495 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.083 1.391 2.999 1.00 0.00 H new ATOM 364 N SER A 25 3.223 6.331 2.850 1.00 0.00 N ATOM 365 CA SER A 25 3.017 7.743 3.173 1.00 0.00 C ATOM 366 C SER A 25 2.394 8.480 1.987 1.00 0.00 C ATOM 367 O SER A 25 2.427 7.989 0.862 1.00 0.00 O ATOM 368 CB SER A 25 4.347 8.396 3.551 1.00 0.00 C ATOM 369 OG SER A 25 4.705 8.093 4.888 1.00 0.00 O ATOM 0 H SER A 25 3.652 6.170 1.938 1.00 0.00 H new ATOM 0 HA SER A 25 2.335 7.806 4.021 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.130 8.051 2.875 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.273 9.476 3.428 1.00 0.00 H new ATOM 0 HG SER A 25 4.652 7.125 5.030 1.00 0.00 H new ATOM 375 N GLY A 26 1.824 9.658 2.241 1.00 0.00 N ATOM 376 CA GLY A 26 1.204 10.431 1.171 1.00 0.00 C ATOM 377 C GLY A 26 -0.241 10.034 0.920 1.00 0.00 C ATOM 378 O GLY A 26 -0.849 9.347 1.744 1.00 0.00 O ATOM 0 H GLY A 26 1.780 10.090 3.164 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.247 11.491 1.423 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.777 10.298 0.254 1.00 0.00 H new ATOM 382 N ASP A 27 -0.795 10.461 -0.220 1.00 0.00 N ATOM 383 CA ASP A 27 -2.179 10.132 -0.563 1.00 0.00 C ATOM 384 C ASP A 27 -2.311 9.750 -2.039 1.00 0.00 C ATOM 385 O ASP A 27 -2.073 8.597 -2.393 1.00 0.00 O ATOM 386 CB ASP A 27 -3.119 11.292 -0.216 1.00 0.00 C ATOM 387 CG ASP A 27 -3.350 11.437 1.277 1.00 0.00 C ATOM 388 OD1 ASP A 27 -3.878 10.488 1.893 1.00 0.00 O ATOM 389 OD2 ASP A 27 -3.004 12.504 1.829 1.00 0.00 O ATOM 0 H ASP A 27 -0.310 11.030 -0.914 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.470 9.267 0.032 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.702 12.220 -0.606 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.077 11.139 -0.714 1.00 0.00 H new ATOM 394 N ASN A 28 -2.688 10.711 -2.901 1.00 0.00 N ATOM 395 CA ASN A 28 -2.836 10.435 -4.335 1.00 0.00 C ATOM 396 C ASN A 28 -1.662 9.585 -4.816 1.00 0.00 C ATOM 397 O ASN A 28 -1.842 8.429 -5.203 1.00 0.00 O ATOM 398 CB ASN A 28 -2.928 11.738 -5.141 1.00 0.00 C ATOM 399 CG ASN A 28 -4.301 11.944 -5.757 1.00 0.00 C ATOM 400 OD1 ASN A 28 -4.769 11.123 -6.544 1.00 0.00 O ATOM 401 ND2 ASN A 28 -4.953 13.047 -5.402 1.00 0.00 N ATOM 0 H ASN A 28 -2.893 11.673 -2.631 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.764 9.885 -4.492 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.695 12.581 -4.491 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.177 11.727 -5.931 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -5.878 13.238 -5.786 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.528 13.702 -4.746 1.00 0.00 H new ATOM 408 N PRO A 29 -0.433 10.130 -4.752 1.00 0.00 N ATOM 409 CA PRO A 29 0.772 9.415 -5.125 1.00 0.00 C ATOM 410 C PRO A 29 1.402 8.772 -3.890 1.00 0.00 C ATOM 411 O PRO A 29 2.530 9.103 -3.512 1.00 0.00 O ATOM 412 CB PRO A 29 1.642 10.547 -5.667 1.00 0.00 C ATOM 413 CG PRO A 29 1.287 11.733 -4.820 1.00 0.00 C ATOM 414 CD PRO A 29 -0.100 11.483 -4.264 1.00 0.00 C ATOM 0 HA PRO A 29 0.621 8.602 -5.835 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.702 10.306 -5.588 1.00 0.00 H new ATOM 0 HB3 PRO A 29 1.436 10.736 -6.721 1.00 0.00 H new ATOM 0 HG2 PRO A 29 2.009 11.860 -4.013 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.306 12.648 -5.411 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.109 11.530 -3.175 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -0.814 12.225 -4.621 1.00 0.00 H new ATOM 422 N VAL A 30 0.649 7.876 -3.240 1.00 0.00 N ATOM 423 CA VAL A 30 1.128 7.218 -2.023 1.00 0.00 C ATOM 424 C VAL A 30 2.497 6.589 -2.263 1.00 0.00 C ATOM 425 O VAL A 30 2.733 5.994 -3.310 1.00 0.00 O ATOM 426 CB VAL A 30 0.154 6.140 -1.470 1.00 0.00 C ATOM 427 CG1 VAL A 30 -0.491 6.627 -0.182 1.00 0.00 C ATOM 428 CG2 VAL A 30 -0.918 5.748 -2.481 1.00 0.00 C ATOM 0 H VAL A 30 -0.286 7.593 -3.535 1.00 0.00 H new ATOM 0 HA VAL A 30 1.195 8.001 -1.268 1.00 0.00 H new ATOM 0 HB VAL A 30 0.745 5.247 -1.267 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.171 5.863 0.196 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.282 6.824 0.561 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.047 7.544 -0.378 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.571 4.993 -2.044 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.506 6.626 -2.747 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -0.444 5.344 -3.376 1.00 0.00 H new ATOM 438 N PHE A 31 3.408 6.732 -1.308 1.00 0.00 N ATOM 439 CA PHE A 31 4.747 6.173 -1.459 1.00 0.00 C ATOM 440 C PHE A 31 5.125 5.276 -0.284 1.00 0.00 C ATOM 441 O PHE A 31 4.999 5.664 0.878 1.00 0.00 O ATOM 442 CB PHE A 31 5.786 7.287 -1.655 1.00 0.00 C ATOM 443 CG PHE A 31 5.851 8.296 -0.538 1.00 0.00 C ATOM 444 CD1 PHE A 31 4.918 9.319 -0.447 1.00 0.00 C ATOM 445 CD2 PHE A 31 6.857 8.229 0.413 1.00 0.00 C ATOM 446 CE1 PHE A 31 4.989 10.252 0.570 1.00 0.00 C ATOM 447 CE2 PHE A 31 6.931 9.157 1.433 1.00 0.00 C ATOM 448 CZ PHE A 31 5.997 10.171 1.512 1.00 0.00 C ATOM 0 H PHE A 31 3.248 7.225 -0.429 1.00 0.00 H new ATOM 0 HA PHE A 31 4.739 5.549 -2.353 1.00 0.00 H new ATOM 0 HB2 PHE A 31 6.769 6.831 -1.771 1.00 0.00 H new ATOM 0 HB3 PHE A 31 5.566 7.810 -2.586 1.00 0.00 H new ATOM 0 HD1 PHE A 31 4.127 9.387 -1.179 1.00 0.00 H new ATOM 0 HD2 PHE A 31 7.593 7.441 0.356 1.00 0.00 H new ATOM 0 HE1 PHE A 31 4.257 11.044 0.629 1.00 0.00 H new ATOM 0 HE2 PHE A 31 7.719 9.090 2.169 1.00 0.00 H new ATOM 0 HZ PHE A 31 6.054 10.899 2.308 1.00 0.00 H new ATOM 458 N VAL A 32 5.594 4.070 -0.607 1.00 0.00 N ATOM 459 CA VAL A 32 6.005 3.100 0.403 1.00 0.00 C ATOM 460 C VAL A 32 7.349 3.498 1.005 1.00 0.00 C ATOM 461 O VAL A 32 8.332 3.682 0.285 1.00 0.00 O ATOM 462 CB VAL A 32 6.117 1.676 -0.186 1.00 0.00 C ATOM 463 CG1 VAL A 32 6.323 0.650 0.919 1.00 0.00 C ATOM 464 CG2 VAL A 32 4.884 1.333 -1.014 1.00 0.00 C ATOM 0 H VAL A 32 5.698 3.742 -1.567 1.00 0.00 H new ATOM 0 HA VAL A 32 5.238 3.096 1.178 1.00 0.00 H new ATOM 0 HB VAL A 32 6.986 1.650 -0.843 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.399 -0.345 0.482 1.00 0.00 H new ATOM 0 HG12 VAL A 32 7.240 0.879 1.462 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.477 0.681 1.606 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.986 0.326 -1.418 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.997 1.383 -0.383 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.787 2.045 -1.834 1.00 0.00 H new ATOM 474 N GLN A 33 7.381 3.635 2.326 1.00 0.00 N ATOM 475 CA GLN A 33 8.598 4.019 3.033 1.00 0.00 C ATOM 476 C GLN A 33 9.505 2.809 3.275 1.00 0.00 C ATOM 477 O GLN A 33 10.601 2.729 2.717 1.00 0.00 O ATOM 478 CB GLN A 33 8.239 4.697 4.360 1.00 0.00 C ATOM 479 CG GLN A 33 9.430 5.297 5.091 1.00 0.00 C ATOM 480 CD GLN A 33 9.087 6.598 5.791 1.00 0.00 C ATOM 481 OE1 GLN A 33 8.478 6.598 6.860 1.00 0.00 O ATOM 482 NE2 GLN A 33 9.475 7.719 5.189 1.00 0.00 N ATOM 0 H GLN A 33 6.574 3.485 2.932 1.00 0.00 H new ATOM 0 HA GLN A 33 9.148 4.725 2.410 1.00 0.00 H new ATOM 0 HB2 GLN A 33 7.510 5.484 4.168 1.00 0.00 H new ATOM 0 HB3 GLN A 33 7.757 3.967 5.010 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.801 4.581 5.824 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.238 5.473 4.380 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.978 7.674 4.303 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.269 8.623 5.614 1.00 0.00 H new ATOM 491 N SER A 34 9.046 1.873 4.109 1.00 0.00 N ATOM 492 CA SER A 34 9.824 0.673 4.420 1.00 0.00 C ATOM 493 C SER A 34 8.975 -0.591 4.284 1.00 0.00 C ATOM 494 O SER A 34 7.759 -0.563 4.499 1.00 0.00 O ATOM 495 CB SER A 34 10.399 0.764 5.835 1.00 0.00 C ATOM 496 OG SER A 34 11.604 0.025 5.944 1.00 0.00 O ATOM 0 H SER A 34 8.142 1.923 4.579 1.00 0.00 H new ATOM 0 HA SER A 34 10.642 0.613 3.703 1.00 0.00 H new ATOM 0 HB2 SER A 34 10.584 1.808 6.089 1.00 0.00 H new ATOM 0 HB3 SER A 34 9.670 0.386 6.552 1.00 0.00 H new ATOM 0 HG SER A 34 11.952 0.100 6.857 1.00 0.00 H new ATOM 502 N VAL A 35 9.629 -1.702 3.934 1.00 0.00 N ATOM 503 CA VAL A 35 8.948 -2.986 3.772 1.00 0.00 C ATOM 504 C VAL A 35 9.766 -4.125 4.385 1.00 0.00 C ATOM 505 O VAL A 35 10.993 -4.041 4.473 1.00 0.00 O ATOM 506 CB VAL A 35 8.664 -3.305 2.285 1.00 0.00 C ATOM 507 CG1 VAL A 35 7.629 -2.345 1.721 1.00 0.00 C ATOM 508 CG2 VAL A 35 9.945 -3.259 1.460 1.00 0.00 C ATOM 0 H VAL A 35 10.633 -1.736 3.757 1.00 0.00 H new ATOM 0 HA VAL A 35 7.996 -2.902 4.296 1.00 0.00 H new ATOM 0 HB VAL A 35 8.264 -4.317 2.228 1.00 0.00 H new ATOM 0 HG11 VAL A 35 7.442 -2.585 0.674 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.701 -2.438 2.286 1.00 0.00 H new ATOM 0 HG13 VAL A 35 8.000 -1.323 1.798 1.00 0.00 H new ATOM 0 HG21 VAL A 35 9.716 -3.487 0.419 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.384 -2.264 1.525 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.652 -3.994 1.845 1.00 0.00 H new ATOM 518 N LYS A 36 9.077 -5.184 4.809 1.00 0.00 N ATOM 519 CA LYS A 36 9.732 -6.342 5.417 1.00 0.00 C ATOM 520 C LYS A 36 10.610 -7.071 4.401 1.00 0.00 C ATOM 521 O LYS A 36 10.107 -7.786 3.532 1.00 0.00 O ATOM 522 CB LYS A 36 8.688 -7.305 5.996 1.00 0.00 C ATOM 523 CG LYS A 36 8.425 -7.103 7.481 1.00 0.00 C ATOM 524 CD LYS A 36 8.078 -8.416 8.169 1.00 0.00 C ATOM 525 CE LYS A 36 7.545 -8.186 9.577 1.00 0.00 C ATOM 526 NZ LYS A 36 8.092 -9.172 10.553 1.00 0.00 N ATOM 0 H LYS A 36 8.062 -5.264 4.742 1.00 0.00 H new ATOM 0 HA LYS A 36 10.369 -5.982 6.225 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.752 -7.183 5.451 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.021 -8.330 5.831 1.00 0.00 H new ATOM 0 HG2 LYS A 36 9.306 -6.666 7.952 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.608 -6.394 7.614 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.333 -8.951 7.580 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.964 -9.050 8.213 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.800 -7.177 9.900 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.457 -8.252 9.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.703 -8.978 11.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.827 -10.134 10.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 9.129 -9.093 10.583 1.00 0.00 H new ATOM 540 N GLU A 37 11.926 -6.883 4.522 1.00 0.00 N ATOM 541 CA GLU A 37 12.891 -7.518 3.620 1.00 0.00 C ATOM 542 C GLU A 37 12.763 -9.042 3.648 1.00 0.00 C ATOM 543 O GLU A 37 13.002 -9.709 2.639 1.00 0.00 O ATOM 544 CB GLU A 37 14.319 -7.107 3.992 1.00 0.00 C ATOM 545 CG GLU A 37 14.524 -5.599 4.057 1.00 0.00 C ATOM 546 CD GLU A 37 15.809 -5.147 3.388 1.00 0.00 C ATOM 547 OE1 GLU A 37 15.948 -5.354 2.163 1.00 0.00 O ATOM 548 OE2 GLU A 37 16.675 -4.583 4.089 1.00 0.00 O ATOM 0 H GLU A 37 12.350 -6.294 5.239 1.00 0.00 H new ATOM 0 HA GLU A 37 12.672 -7.178 2.608 1.00 0.00 H new ATOM 0 HB2 GLU A 37 14.573 -7.541 4.959 1.00 0.00 H new ATOM 0 HB3 GLU A 37 15.011 -7.528 3.262 1.00 0.00 H new ATOM 0 HG2 GLU A 37 13.679 -5.102 3.581 1.00 0.00 H new ATOM 0 HG3 GLU A 37 14.533 -5.284 5.100 1.00 0.00 H new ATOM 555 N ASP A 38 12.376 -9.589 4.804 1.00 0.00 N ATOM 556 CA ASP A 38 12.207 -11.031 4.949 1.00 0.00 C ATOM 557 C ASP A 38 10.737 -11.383 5.189 1.00 0.00 C ATOM 558 O ASP A 38 10.415 -12.222 6.034 1.00 0.00 O ATOM 559 CB ASP A 38 13.080 -11.555 6.096 1.00 0.00 C ATOM 560 CG ASP A 38 13.819 -12.828 5.728 1.00 0.00 C ATOM 561 OD1 ASP A 38 14.485 -12.843 4.670 1.00 0.00 O ATOM 562 OD2 ASP A 38 13.732 -13.808 6.496 1.00 0.00 O ATOM 0 H ASP A 38 12.175 -9.054 5.649 1.00 0.00 H new ATOM 0 HA ASP A 38 12.524 -11.510 4.023 1.00 0.00 H new ATOM 0 HB2 ASP A 38 13.802 -10.788 6.379 1.00 0.00 H new ATOM 0 HB3 ASP A 38 12.454 -11.741 6.969 1.00 0.00 H new ATOM 567 N GLY A 39 9.847 -10.732 4.436 1.00 0.00 N ATOM 568 CA GLY A 39 8.422 -10.983 4.574 1.00 0.00 C ATOM 569 C GLY A 39 7.693 -10.959 3.243 1.00 0.00 C ATOM 570 O GLY A 39 8.316 -10.796 2.188 1.00 0.00 O ATOM 0 H GLY A 39 10.091 -10.035 3.733 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.272 -11.953 5.049 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.987 -10.234 5.236 1.00 0.00 H new ATOM 574 N ALA A 40 6.368 -11.121 3.294 1.00 0.00 N ATOM 575 CA ALA A 40 5.539 -11.119 2.088 1.00 0.00 C ATOM 576 C ALA A 40 5.802 -9.890 1.215 1.00 0.00 C ATOM 577 O ALA A 40 5.797 -9.989 -0.012 1.00 0.00 O ATOM 578 CB ALA A 40 4.064 -11.196 2.455 1.00 0.00 C ATOM 0 H ALA A 40 5.846 -11.255 4.160 1.00 0.00 H new ATOM 0 HA ALA A 40 5.810 -12.001 1.507 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.462 -11.193 1.546 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.875 -12.113 3.013 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.797 -10.336 3.070 1.00 0.00 H new ATOM 584 N ALA A 41 6.033 -8.734 1.848 1.00 0.00 N ATOM 585 CA ALA A 41 6.301 -7.497 1.115 1.00 0.00 C ATOM 586 C ALA A 41 7.465 -7.682 0.141 1.00 0.00 C ATOM 587 O ALA A 41 7.300 -7.533 -1.072 1.00 0.00 O ATOM 588 CB ALA A 41 6.593 -6.355 2.080 1.00 0.00 C ATOM 0 H ALA A 41 6.039 -8.632 2.863 1.00 0.00 H new ATOM 0 HA ALA A 41 5.410 -7.246 0.539 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.790 -5.443 1.516 1.00 0.00 H new ATOM 0 HB2 ALA A 41 5.733 -6.200 2.731 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.466 -6.603 2.684 1.00 0.00 H new ATOM 594 N MET A 42 8.636 -8.023 0.677 1.00 0.00 N ATOM 595 CA MET A 42 9.821 -8.244 -0.150 1.00 0.00 C ATOM 596 C MET A 42 9.650 -9.494 -1.015 1.00 0.00 C ATOM 597 O MET A 42 10.074 -9.513 -2.171 1.00 0.00 O ATOM 598 CB MET A 42 11.069 -8.374 0.726 1.00 0.00 C ATOM 599 CG MET A 42 12.374 -8.310 -0.051 1.00 0.00 C ATOM 600 SD MET A 42 12.639 -6.707 -0.833 1.00 0.00 S ATOM 601 CE MET A 42 14.384 -6.458 -0.525 1.00 0.00 C ATOM 0 H MET A 42 8.789 -8.152 1.677 1.00 0.00 H new ATOM 0 HA MET A 42 9.944 -7.383 -0.807 1.00 0.00 H new ATOM 0 HB2 MET A 42 11.062 -7.579 1.472 1.00 0.00 H new ATOM 0 HB3 MET A 42 11.025 -9.319 1.267 1.00 0.00 H new ATOM 0 HG2 MET A 42 13.204 -8.523 0.623 1.00 0.00 H new ATOM 0 HG3 MET A 42 12.376 -9.087 -0.815 1.00 0.00 H new ATOM 0 HE1 MET A 42 14.636 -5.410 -0.688 1.00 0.00 H new ATOM 0 HE2 MET A 42 14.614 -6.731 0.505 1.00 0.00 H new ATOM 0 HE3 MET A 42 14.966 -7.081 -1.204 1.00 0.00 H new ATOM 611 N ARG A 43 9.020 -10.533 -0.454 1.00 0.00 N ATOM 612 CA ARG A 43 8.793 -11.777 -1.191 1.00 0.00 C ATOM 613 C ARG A 43 7.943 -11.532 -2.442 1.00 0.00 C ATOM 614 O ARG A 43 8.136 -12.187 -3.466 1.00 0.00 O ATOM 615 CB ARG A 43 8.118 -12.826 -0.298 1.00 0.00 C ATOM 616 CG ARG A 43 8.967 -14.070 -0.082 1.00 0.00 C ATOM 617 CD ARG A 43 8.118 -15.333 -0.043 1.00 0.00 C ATOM 618 NE ARG A 43 8.511 -16.290 -1.078 1.00 0.00 N ATOM 619 CZ ARG A 43 8.095 -16.239 -2.348 1.00 0.00 C ATOM 620 NH1 ARG A 43 7.279 -15.270 -2.754 1.00 0.00 N ATOM 621 NH2 ARG A 43 8.500 -17.161 -3.216 1.00 0.00 N ATOM 0 H ARG A 43 8.661 -10.536 0.501 1.00 0.00 H new ATOM 0 HA ARG A 43 9.767 -12.155 -1.503 1.00 0.00 H new ATOM 0 HB2 ARG A 43 7.891 -12.377 0.669 1.00 0.00 H new ATOM 0 HB3 ARG A 43 7.168 -13.117 -0.746 1.00 0.00 H new ATOM 0 HG2 ARG A 43 9.703 -14.151 -0.882 1.00 0.00 H new ATOM 0 HG3 ARG A 43 9.520 -13.975 0.852 1.00 0.00 H new ATOM 0 HD2 ARG A 43 8.209 -15.801 0.937 1.00 0.00 H new ATOM 0 HD3 ARG A 43 7.069 -15.069 -0.173 1.00 0.00 H new ATOM 0 HE ARG A 43 9.143 -17.045 -0.814 1.00 0.00 H new ATOM 0 HH11 ARG A 43 6.965 -14.558 -2.095 1.00 0.00 H new ATOM 0 HH12 ARG A 43 6.967 -15.239 -3.725 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.127 -17.906 -2.913 1.00 0.00 H new ATOM 0 HH22 ARG A 43 8.183 -17.123 -4.185 1.00 0.00 H new ATOM 635 N ALA A 44 7.004 -10.586 -2.354 1.00 0.00 N ATOM 636 CA ALA A 44 6.133 -10.260 -3.483 1.00 0.00 C ATOM 637 C ALA A 44 6.857 -9.414 -4.537 1.00 0.00 C ATOM 638 O ALA A 44 6.378 -9.278 -5.664 1.00 0.00 O ATOM 639 CB ALA A 44 4.883 -9.539 -2.996 1.00 0.00 C ATOM 0 H ALA A 44 6.829 -10.034 -1.514 1.00 0.00 H new ATOM 0 HA ALA A 44 5.844 -11.199 -3.956 1.00 0.00 H new ATOM 0 HB1 ALA A 44 4.244 -9.303 -3.847 1.00 0.00 H new ATOM 0 HB2 ALA A 44 4.340 -10.181 -2.302 1.00 0.00 H new ATOM 0 HB3 ALA A 44 5.169 -8.617 -2.490 1.00 0.00 H new ATOM 645 N GLY A 45 8.009 -8.847 -4.169 1.00 0.00 N ATOM 646 CA GLY A 45 8.770 -8.026 -5.099 1.00 0.00 C ATOM 647 C GLY A 45 8.665 -6.539 -4.797 1.00 0.00 C ATOM 648 O GLY A 45 8.788 -5.710 -5.700 1.00 0.00 O ATOM 0 H GLY A 45 8.427 -8.943 -3.243 1.00 0.00 H new ATOM 0 HA2 GLY A 45 9.818 -8.325 -5.067 1.00 0.00 H new ATOM 0 HA3 GLY A 45 8.416 -8.212 -6.113 1.00 0.00 H new ATOM 652 N VAL A 46 8.441 -6.199 -3.526 1.00 0.00 N ATOM 653 CA VAL A 46 8.325 -4.802 -3.113 1.00 0.00 C ATOM 654 C VAL A 46 9.662 -4.272 -2.603 1.00 0.00 C ATOM 655 O VAL A 46 10.456 -5.020 -2.029 1.00 0.00 O ATOM 656 CB VAL A 46 7.255 -4.622 -2.013 1.00 0.00 C ATOM 657 CG1 VAL A 46 7.035 -3.146 -1.716 1.00 0.00 C ATOM 658 CG2 VAL A 46 5.947 -5.285 -2.416 1.00 0.00 C ATOM 0 H VAL A 46 8.337 -6.872 -2.767 1.00 0.00 H new ATOM 0 HA VAL A 46 8.022 -4.235 -3.993 1.00 0.00 H new ATOM 0 HB VAL A 46 7.617 -5.106 -1.106 1.00 0.00 H new ATOM 0 HG11 VAL A 46 6.278 -3.040 -0.939 1.00 0.00 H new ATOM 0 HG12 VAL A 46 7.970 -2.700 -1.375 1.00 0.00 H new ATOM 0 HG13 VAL A 46 6.700 -2.639 -2.621 1.00 0.00 H new ATOM 0 HG21 VAL A 46 5.209 -5.145 -1.626 1.00 0.00 H new ATOM 0 HG22 VAL A 46 5.580 -4.835 -3.339 1.00 0.00 H new ATOM 0 HG23 VAL A 46 6.113 -6.351 -2.573 1.00 0.00 H new ATOM 668 N GLN A 47 9.905 -2.979 -2.815 1.00 0.00 N ATOM 669 CA GLN A 47 11.147 -2.347 -2.376 1.00 0.00 C ATOM 670 C GLN A 47 10.863 -1.107 -1.530 1.00 0.00 C ATOM 671 O GLN A 47 9.726 -0.636 -1.458 1.00 0.00 O ATOM 672 CB GLN A 47 12.006 -1.966 -3.587 1.00 0.00 C ATOM 673 CG GLN A 47 13.344 -2.688 -3.637 1.00 0.00 C ATOM 674 CD GLN A 47 14.047 -2.525 -4.971 1.00 0.00 C ATOM 675 OE1 GLN A 47 13.675 -3.154 -5.963 1.00 0.00 O ATOM 676 NE2 GLN A 47 15.072 -1.679 -5.007 1.00 0.00 N ATOM 0 H GLN A 47 9.257 -2.349 -3.288 1.00 0.00 H new ATOM 0 HA GLN A 47 11.691 -3.065 -1.762 1.00 0.00 H new ATOM 0 HB2 GLN A 47 11.450 -2.185 -4.499 1.00 0.00 H new ATOM 0 HB3 GLN A 47 12.183 -0.891 -3.572 1.00 0.00 H new ATOM 0 HG2 GLN A 47 13.987 -2.308 -2.843 1.00 0.00 H new ATOM 0 HG3 GLN A 47 13.188 -3.749 -3.440 1.00 0.00 H new ATOM 0 HE21 GLN A 47 15.349 -1.177 -4.163 1.00 0.00 H new ATOM 0 HE22 GLN A 47 15.581 -1.532 -5.878 1.00 0.00 H new ATOM 685 N THR A 48 11.909 -0.582 -0.892 1.00 0.00 N ATOM 686 CA THR A 48 11.781 0.605 -0.051 1.00 0.00 C ATOM 687 C THR A 48 11.864 1.875 -0.894 1.00 0.00 C ATOM 688 O THR A 48 12.837 2.087 -1.620 1.00 0.00 O ATOM 689 CB THR A 48 12.874 0.626 1.021 1.00 0.00 C ATOM 690 OG1 THR A 48 14.099 0.133 0.504 1.00 0.00 O ATOM 691 CG2 THR A 48 12.531 -0.190 2.250 1.00 0.00 C ATOM 0 H THR A 48 12.854 -0.961 -0.943 1.00 0.00 H new ATOM 0 HA THR A 48 10.807 0.568 0.436 1.00 0.00 H new ATOM 0 HB THR A 48 12.963 1.672 1.315 1.00 0.00 H new ATOM 0 HG1 THR A 48 14.783 0.157 1.205 1.00 0.00 H new ATOM 0 HG21 THR A 48 13.350 -0.130 2.967 1.00 0.00 H new ATOM 0 HG22 THR A 48 11.621 0.202 2.705 1.00 0.00 H new ATOM 0 HG23 THR A 48 12.375 -1.230 1.964 1.00 0.00 H new ATOM 699 N GLY A 49 10.838 2.717 -0.787 1.00 0.00 N ATOM 700 CA GLY A 49 10.808 3.959 -1.539 1.00 0.00 C ATOM 701 C GLY A 49 10.053 3.838 -2.851 1.00 0.00 C ATOM 702 O GLY A 49 10.486 4.373 -3.873 1.00 0.00 O ATOM 0 H GLY A 49 10.025 2.560 -0.191 1.00 0.00 H new ATOM 0 HA2 GLY A 49 10.345 4.735 -0.930 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.830 4.280 -1.742 1.00 0.00 H new ATOM 706 N ASP A 50 8.916 3.142 -2.822 1.00 0.00 N ATOM 707 CA ASP A 50 8.094 2.960 -4.019 1.00 0.00 C ATOM 708 C ASP A 50 7.012 4.036 -4.095 1.00 0.00 C ATOM 709 O ASP A 50 6.691 4.671 -3.090 1.00 0.00 O ATOM 710 CB ASP A 50 7.457 1.567 -4.021 1.00 0.00 C ATOM 711 CG ASP A 50 8.174 0.604 -4.949 1.00 0.00 C ATOM 712 OD1 ASP A 50 7.945 0.680 -6.175 1.00 0.00 O ATOM 713 OD2 ASP A 50 8.962 -0.227 -4.449 1.00 0.00 O ATOM 0 H ASP A 50 8.544 2.696 -1.984 1.00 0.00 H new ATOM 0 HA ASP A 50 8.736 3.052 -4.895 1.00 0.00 H new ATOM 0 HB2 ASP A 50 7.466 1.165 -3.008 1.00 0.00 H new ATOM 0 HB3 ASP A 50 6.413 1.648 -4.323 1.00 0.00 H new ATOM 718 N ARG A 51 6.454 4.239 -5.290 1.00 0.00 N ATOM 719 CA ARG A 51 5.410 5.248 -5.484 1.00 0.00 C ATOM 720 C ARG A 51 4.085 4.601 -5.895 1.00 0.00 C ATOM 721 O ARG A 51 3.720 4.603 -7.074 1.00 0.00 O ATOM 722 CB ARG A 51 5.847 6.271 -6.541 1.00 0.00 C ATOM 723 CG ARG A 51 6.896 7.256 -6.047 1.00 0.00 C ATOM 724 CD ARG A 51 6.751 8.610 -6.727 1.00 0.00 C ATOM 725 NE ARG A 51 8.025 9.326 -6.811 1.00 0.00 N ATOM 726 CZ ARG A 51 8.972 9.069 -7.719 1.00 0.00 C ATOM 727 NH1 ARG A 51 8.805 8.096 -8.615 1.00 0.00 N ATOM 728 NH2 ARG A 51 10.092 9.784 -7.730 1.00 0.00 N ATOM 0 H ARG A 51 6.705 3.722 -6.133 1.00 0.00 H new ATOM 0 HA ARG A 51 5.258 5.760 -4.534 1.00 0.00 H new ATOM 0 HB2 ARG A 51 6.241 5.739 -7.407 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.972 6.826 -6.879 1.00 0.00 H new ATOM 0 HG2 ARG A 51 6.803 7.378 -4.968 1.00 0.00 H new ATOM 0 HG3 ARG A 51 7.892 6.856 -6.238 1.00 0.00 H new ATOM 0 HD2 ARG A 51 6.348 8.470 -7.730 1.00 0.00 H new ATOM 0 HD3 ARG A 51 6.031 9.216 -6.177 1.00 0.00 H new ATOM 0 HE ARG A 51 8.201 10.068 -6.134 1.00 0.00 H new ATOM 0 HH11 ARG A 51 7.949 7.541 -8.611 1.00 0.00 H new ATOM 0 HH12 ARG A 51 9.533 7.907 -9.304 1.00 0.00 H new ATOM 0 HH21 ARG A 51 10.229 10.528 -7.046 1.00 0.00 H new ATOM 0 HH22 ARG A 51 10.815 9.589 -8.422 1.00 0.00 H new ATOM 742 N ILE A 52 3.365 4.051 -4.916 1.00 0.00 N ATOM 743 CA ILE A 52 2.079 3.405 -5.177 1.00 0.00 C ATOM 744 C ILE A 52 1.024 4.426 -5.619 1.00 0.00 C ATOM 745 O ILE A 52 0.828 5.468 -4.981 1.00 0.00 O ATOM 746 CB ILE A 52 1.575 2.596 -3.953 1.00 0.00 C ATOM 747 CG1 ILE A 52 0.237 1.910 -4.267 1.00 0.00 C ATOM 748 CG2 ILE A 52 1.463 3.476 -2.716 1.00 0.00 C ATOM 749 CD1 ILE A 52 -0.985 2.729 -3.905 1.00 0.00 C ATOM 0 H ILE A 52 3.650 4.040 -3.937 1.00 0.00 H new ATOM 0 HA ILE A 52 2.240 2.701 -5.993 1.00 0.00 H new ATOM 0 HB ILE A 52 2.311 1.821 -3.738 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.202 1.678 -5.332 1.00 0.00 H new ATOM 0 HG13 ILE A 52 0.195 0.961 -3.733 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.107 2.879 -1.876 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.441 3.893 -2.476 1.00 0.00 H new ATOM 0 HG23 ILE A 52 0.760 4.287 -2.909 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.886 2.171 -4.160 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.979 2.939 -2.835 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -0.971 3.668 -4.459 1.00 0.00 H new ATOM 761 N ILE A 53 0.356 4.120 -6.730 1.00 0.00 N ATOM 762 CA ILE A 53 -0.672 4.997 -7.283 1.00 0.00 C ATOM 763 C ILE A 53 -2.067 4.386 -7.137 1.00 0.00 C ATOM 764 O ILE A 53 -3.023 5.091 -6.806 1.00 0.00 O ATOM 765 CB ILE A 53 -0.402 5.297 -8.774 1.00 0.00 C ATOM 766 CG1 ILE A 53 0.955 5.986 -8.947 1.00 0.00 C ATOM 767 CG2 ILE A 53 -1.513 6.159 -9.363 1.00 0.00 C ATOM 768 CD1 ILE A 53 1.412 6.066 -10.388 1.00 0.00 C ATOM 0 H ILE A 53 0.510 3.266 -7.267 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.634 5.927 -6.716 1.00 0.00 H new ATOM 0 HB ILE A 53 -0.382 4.349 -9.312 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.897 6.994 -8.536 1.00 0.00 H new ATOM 0 HG13 ILE A 53 1.704 5.448 -8.366 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -1.301 6.357 -10.414 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -2.465 5.635 -9.277 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -1.568 7.102 -8.820 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.380 6.566 -10.436 1.00 0.00 H new ATOM 0 HD12 ILE A 53 1.503 5.060 -10.797 1.00 0.00 H new ATOM 0 HD13 ILE A 53 0.683 6.630 -10.970 1.00 0.00 H new ATOM 780 N LYS A 54 -2.185 3.080 -7.396 1.00 0.00 N ATOM 781 CA LYS A 54 -3.479 2.400 -7.299 1.00 0.00 C ATOM 782 C LYS A 54 -3.429 1.234 -6.311 1.00 0.00 C ATOM 783 O LYS A 54 -2.389 0.599 -6.137 1.00 0.00 O ATOM 784 CB LYS A 54 -3.927 1.895 -8.676 1.00 0.00 C ATOM 785 CG LYS A 54 -3.666 2.875 -9.814 1.00 0.00 C ATOM 786 CD LYS A 54 -4.415 2.474 -11.077 1.00 0.00 C ATOM 787 CE LYS A 54 -3.468 2.238 -12.245 1.00 0.00 C ATOM 788 NZ LYS A 54 -3.935 1.132 -13.128 1.00 0.00 N ATOM 0 H LYS A 54 -1.409 2.478 -7.672 1.00 0.00 H new ATOM 0 HA LYS A 54 -4.202 3.128 -6.930 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.413 0.958 -8.892 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -4.993 1.672 -8.640 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -3.972 3.876 -9.511 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.597 2.917 -10.021 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -4.990 1.568 -10.886 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -5.129 3.255 -11.340 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -3.377 3.154 -12.829 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -2.474 2.003 -11.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -3.262 1.005 -13.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.998 0.252 -12.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -4.872 1.367 -13.513 1.00 0.00 H new ATOM 802 N VAL A 55 -4.569 0.959 -5.671 1.00 0.00 N ATOM 803 CA VAL A 55 -4.676 -0.132 -4.702 1.00 0.00 C ATOM 804 C VAL A 55 -5.805 -1.089 -5.088 1.00 0.00 C ATOM 805 O VAL A 55 -6.983 -0.796 -4.865 1.00 0.00 O ATOM 806 CB VAL A 55 -4.929 0.397 -3.274 1.00 0.00 C ATOM 807 CG1 VAL A 55 -4.765 -0.718 -2.248 1.00 0.00 C ATOM 808 CG2 VAL A 55 -4.002 1.562 -2.958 1.00 0.00 C ATOM 0 H VAL A 55 -5.434 1.481 -5.809 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.724 -0.663 -4.714 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.956 0.757 -3.222 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -4.948 -0.323 -1.249 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -5.478 -1.515 -2.459 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.751 -1.115 -2.301 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.198 1.919 -1.947 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -2.966 1.233 -3.032 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.178 2.370 -3.668 1.00 0.00 H new ATOM 818 N ASN A 56 -5.436 -2.230 -5.677 1.00 0.00 N ATOM 819 CA ASN A 56 -6.406 -3.239 -6.110 1.00 0.00 C ATOM 820 C ASN A 56 -7.408 -2.651 -7.106 1.00 0.00 C ATOM 821 O ASN A 56 -8.601 -2.954 -7.058 1.00 0.00 O ATOM 822 CB ASN A 56 -7.139 -3.838 -4.902 1.00 0.00 C ATOM 823 CG ASN A 56 -7.122 -5.357 -4.910 1.00 0.00 C ATOM 824 OD1 ASN A 56 -6.155 -5.976 -5.359 1.00 0.00 O ATOM 825 ND2 ASN A 56 -8.191 -5.969 -4.412 1.00 0.00 N ATOM 0 H ASN A 56 -4.465 -2.479 -5.866 1.00 0.00 H new ATOM 0 HA ASN A 56 -5.858 -4.035 -6.614 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -6.676 -3.477 -3.984 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -8.172 -3.489 -4.897 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -8.232 -6.988 -4.392 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -8.971 -5.420 -4.050 1.00 0.00 H new ATOM 832 N GLY A 57 -6.912 -1.801 -8.009 1.00 0.00 N ATOM 833 CA GLY A 57 -7.777 -1.176 -8.996 1.00 0.00 C ATOM 834 C GLY A 57 -8.296 0.174 -8.531 1.00 0.00 C ATOM 835 O GLY A 57 -8.324 1.135 -9.303 1.00 0.00 O ATOM 0 H GLY A 57 -5.929 -1.536 -8.072 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -7.229 -1.051 -9.930 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -8.620 -1.834 -9.207 1.00 0.00 H new ATOM 839 N THR A 58 -8.707 0.243 -7.263 1.00 0.00 N ATOM 840 CA THR A 58 -9.227 1.478 -6.681 1.00 0.00 C ATOM 841 C THR A 58 -8.129 2.536 -6.581 1.00 0.00 C ATOM 842 O THR A 58 -7.236 2.443 -5.736 1.00 0.00 O ATOM 843 CB THR A 58 -9.826 1.194 -5.296 1.00 0.00 C ATOM 844 OG1 THR A 58 -10.699 0.078 -5.345 1.00 0.00 O ATOM 845 CG2 THR A 58 -10.605 2.360 -4.722 1.00 0.00 C ATOM 0 H THR A 58 -8.689 -0.547 -6.618 1.00 0.00 H new ATOM 0 HA THR A 58 -10.011 1.865 -7.333 1.00 0.00 H new ATOM 0 HB THR A 58 -8.969 1.000 -4.650 1.00 0.00 H new ATOM 0 HG1 THR A 58 -11.201 0.018 -4.505 1.00 0.00 H new ATOM 0 HG21 THR A 58 -10.999 2.088 -3.743 1.00 0.00 H new ATOM 0 HG22 THR A 58 -9.947 3.223 -4.621 1.00 0.00 H new ATOM 0 HG23 THR A 58 -11.431 2.609 -5.389 1.00 0.00 H new ATOM 853 N LEU A 59 -8.203 3.539 -7.456 1.00 0.00 N ATOM 854 CA LEU A 59 -7.219 4.620 -7.474 1.00 0.00 C ATOM 855 C LEU A 59 -7.326 5.469 -6.211 1.00 0.00 C ATOM 856 O LEU A 59 -8.375 5.505 -5.566 1.00 0.00 O ATOM 857 CB LEU A 59 -7.410 5.503 -8.712 1.00 0.00 C ATOM 858 CG LEU A 59 -6.807 4.945 -10.005 1.00 0.00 C ATOM 859 CD1 LEU A 59 -7.904 4.482 -10.953 1.00 0.00 C ATOM 860 CD2 LEU A 59 -5.920 5.984 -10.675 1.00 0.00 C ATOM 0 H LEU A 59 -8.935 3.625 -8.162 1.00 0.00 H new ATOM 0 HA LEU A 59 -6.227 4.170 -7.511 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -8.477 5.661 -8.866 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -6.968 6.480 -8.515 1.00 0.00 H new ATOM 0 HG LEU A 59 -6.190 4.083 -9.751 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -7.455 4.089 -11.865 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -8.494 3.701 -10.473 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -8.550 5.324 -11.200 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -5.501 5.568 -11.592 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -6.512 6.868 -10.914 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -5.111 6.261 -10.000 1.00 0.00 H new ATOM 872 N VAL A 60 -6.240 6.159 -5.869 1.00 0.00 N ATOM 873 CA VAL A 60 -6.220 7.013 -4.686 1.00 0.00 C ATOM 874 C VAL A 60 -6.565 8.463 -5.045 1.00 0.00 C ATOM 875 O VAL A 60 -6.054 9.407 -4.437 1.00 0.00 O ATOM 876 CB VAL A 60 -4.845 6.964 -3.980 1.00 0.00 C ATOM 877 CG1 VAL A 60 -4.928 7.600 -2.600 1.00 0.00 C ATOM 878 CG2 VAL A 60 -4.340 5.531 -3.881 1.00 0.00 C ATOM 0 H VAL A 60 -5.365 6.143 -6.393 1.00 0.00 H new ATOM 0 HA VAL A 60 -6.977 6.630 -4.001 1.00 0.00 H new ATOM 0 HB VAL A 60 -4.135 7.535 -4.578 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -3.951 7.556 -2.120 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -5.238 8.641 -2.697 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -5.655 7.060 -1.994 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -3.371 5.520 -3.381 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -5.050 4.934 -3.309 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -4.236 5.112 -4.882 1.00 0.00 H new ATOM 888 N THR A 61 -7.448 8.633 -6.030 1.00 0.00 N ATOM 889 CA THR A 61 -7.874 9.963 -6.459 1.00 0.00 C ATOM 890 C THR A 61 -8.947 10.515 -5.517 1.00 0.00 C ATOM 891 O THR A 61 -9.020 11.722 -5.286 1.00 0.00 O ATOM 892 CB THR A 61 -8.395 9.920 -7.904 1.00 0.00 C ATOM 893 OG1 THR A 61 -8.684 11.227 -8.376 1.00 0.00 O ATOM 894 CG2 THR A 61 -9.645 9.080 -8.080 1.00 0.00 C ATOM 0 H THR A 61 -7.881 7.866 -6.545 1.00 0.00 H new ATOM 0 HA THR A 61 -7.012 10.629 -6.423 1.00 0.00 H new ATOM 0 HB THR A 61 -7.591 9.459 -8.478 1.00 0.00 H new ATOM 0 HG1 THR A 61 -9.013 11.177 -9.298 1.00 0.00 H new ATOM 0 HG21 THR A 61 -9.952 9.099 -9.126 1.00 0.00 H new ATOM 0 HG22 THR A 61 -9.438 8.053 -7.781 1.00 0.00 H new ATOM 0 HG23 THR A 61 -10.445 9.484 -7.460 1.00 0.00 H new ATOM 902 N HIS A 62 -9.772 9.614 -4.977 1.00 0.00 N ATOM 903 CA HIS A 62 -10.844 9.993 -4.058 1.00 0.00 C ATOM 904 C HIS A 62 -10.801 9.143 -2.780 1.00 0.00 C ATOM 905 O HIS A 62 -11.840 8.854 -2.184 1.00 0.00 O ATOM 906 CB HIS A 62 -12.211 9.839 -4.741 1.00 0.00 C ATOM 907 CG HIS A 62 -12.367 8.575 -5.542 1.00 0.00 C ATOM 908 ND1 HIS A 62 -11.845 7.355 -5.154 1.00 0.00 N ATOM 909 CD2 HIS A 62 -12.998 8.352 -6.719 1.00 0.00 C ATOM 910 CE1 HIS A 62 -12.147 6.442 -6.058 1.00 0.00 C ATOM 911 NE2 HIS A 62 -12.846 7.020 -7.016 1.00 0.00 N ATOM 0 H HIS A 62 -9.716 8.613 -5.163 1.00 0.00 H new ATOM 0 HA HIS A 62 -10.697 11.037 -3.782 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -12.990 9.870 -3.979 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -12.374 10.693 -5.398 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -13.523 9.085 -7.313 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -11.869 5.399 -6.020 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -13.214 6.553 -7.844 1.00 0.00 H new ATOM 920 N SER A 63 -9.598 8.736 -2.372 1.00 0.00 N ATOM 921 CA SER A 63 -9.434 7.907 -1.179 1.00 0.00 C ATOM 922 C SER A 63 -8.586 8.607 -0.117 1.00 0.00 C ATOM 923 O SER A 63 -7.582 9.248 -0.435 1.00 0.00 O ATOM 924 CB SER A 63 -8.801 6.566 -1.559 1.00 0.00 C ATOM 925 OG SER A 63 -9.531 5.936 -2.599 1.00 0.00 O ATOM 0 H SER A 63 -8.726 8.966 -2.849 1.00 0.00 H new ATOM 0 HA SER A 63 -10.422 7.735 -0.752 1.00 0.00 H new ATOM 0 HB2 SER A 63 -7.770 6.723 -1.877 1.00 0.00 H new ATOM 0 HB3 SER A 63 -8.769 5.914 -0.686 1.00 0.00 H new ATOM 0 HG SER A 63 -8.976 5.886 -3.405 1.00 0.00 H new ATOM 931 N ASN A 64 -9.005 8.475 1.144 1.00 0.00 N ATOM 932 CA ASN A 64 -8.298 9.092 2.268 1.00 0.00 C ATOM 933 C ASN A 64 -7.356 8.096 2.951 1.00 0.00 C ATOM 934 O ASN A 64 -7.261 6.937 2.544 1.00 0.00 O ATOM 935 CB ASN A 64 -9.306 9.645 3.285 1.00 0.00 C ATOM 936 CG ASN A 64 -9.631 11.110 3.049 1.00 0.00 C ATOM 937 OD1 ASN A 64 -8.843 11.847 2.456 1.00 0.00 O ATOM 938 ND2 ASN A 64 -10.797 11.545 3.517 1.00 0.00 N ATOM 0 H ASN A 64 -9.834 7.944 1.412 1.00 0.00 H new ATOM 0 HA ASN A 64 -7.694 9.911 1.876 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -10.225 9.060 3.235 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -8.905 9.523 4.291 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -11.066 12.521 3.390 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -11.423 10.903 4.003 1.00 0.00 H new ATOM 945 N HIS A 65 -6.661 8.562 3.996 1.00 0.00 N ATOM 946 CA HIS A 65 -5.720 7.729 4.747 1.00 0.00 C ATOM 947 C HIS A 65 -6.398 6.463 5.270 1.00 0.00 C ATOM 948 O HIS A 65 -6.044 5.351 4.871 1.00 0.00 O ATOM 949 CB HIS A 65 -5.120 8.535 5.910 1.00 0.00 C ATOM 950 CG HIS A 65 -4.263 7.731 6.843 1.00 0.00 C ATOM 951 ND1 HIS A 65 -4.777 6.825 7.748 1.00 0.00 N ATOM 952 CD2 HIS A 65 -2.922 7.708 7.013 1.00 0.00 C ATOM 953 CE1 HIS A 65 -3.792 6.282 8.433 1.00 0.00 C ATOM 954 NE2 HIS A 65 -2.655 6.800 8.008 1.00 0.00 N ATOM 0 H HIS A 65 -6.735 9.519 4.341 1.00 0.00 H new ATOM 0 HA HIS A 65 -4.919 7.424 4.073 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.524 9.351 5.501 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -5.932 8.987 6.480 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -2.197 8.294 6.468 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -3.897 5.539 9.210 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -1.728 6.564 8.361 1.00 0.00 H new ATOM 963 N LEU A 66 -7.369 6.638 6.166 1.00 0.00 N ATOM 964 CA LEU A 66 -8.096 5.508 6.744 1.00 0.00 C ATOM 965 C LEU A 66 -8.754 4.659 5.655 1.00 0.00 C ATOM 966 O LEU A 66 -8.868 3.441 5.794 1.00 0.00 O ATOM 967 CB LEU A 66 -9.156 5.995 7.741 1.00 0.00 C ATOM 968 CG LEU A 66 -8.779 5.836 9.218 1.00 0.00 C ATOM 969 CD1 LEU A 66 -7.807 6.927 9.645 1.00 0.00 C ATOM 970 CD2 LEU A 66 -10.025 5.851 10.095 1.00 0.00 C ATOM 0 H LEU A 66 -7.670 7.551 6.507 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.373 4.888 7.274 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -9.360 7.048 7.545 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -10.082 5.451 7.558 1.00 0.00 H new ATOM 0 HG LEU A 66 -8.285 4.872 9.343 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -7.552 6.796 10.697 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -6.901 6.864 9.042 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -8.271 7.903 9.503 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.736 5.737 11.140 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -10.550 6.797 9.965 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -10.682 5.030 9.808 1.00 0.00 H new ATOM 982 N GLU A 67 -9.179 5.310 4.569 1.00 0.00 N ATOM 983 CA GLU A 67 -9.817 4.614 3.454 1.00 0.00 C ATOM 984 C GLU A 67 -8.883 3.560 2.856 1.00 0.00 C ATOM 985 O GLU A 67 -9.284 2.413 2.650 1.00 0.00 O ATOM 986 CB GLU A 67 -10.233 5.613 2.371 1.00 0.00 C ATOM 987 CG GLU A 67 -11.393 5.132 1.511 1.00 0.00 C ATOM 988 CD GLU A 67 -12.703 5.818 1.855 1.00 0.00 C ATOM 989 OE1 GLU A 67 -13.127 5.738 3.027 1.00 0.00 O ATOM 990 OE2 GLU A 67 -13.306 6.432 0.950 1.00 0.00 O ATOM 0 H GLU A 67 -9.092 6.318 4.440 1.00 0.00 H new ATOM 0 HA GLU A 67 -10.704 4.110 3.837 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -10.509 6.555 2.844 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -9.376 5.818 1.729 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -11.159 5.310 0.461 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -11.509 4.055 1.634 1.00 0.00 H new ATOM 997 N VAL A 68 -7.639 3.956 2.580 1.00 0.00 N ATOM 998 CA VAL A 68 -6.652 3.042 2.003 1.00 0.00 C ATOM 999 C VAL A 68 -6.388 1.860 2.932 1.00 0.00 C ATOM 1000 O VAL A 68 -6.418 0.707 2.503 1.00 0.00 O ATOM 1001 CB VAL A 68 -5.312 3.756 1.702 1.00 0.00 C ATOM 1002 CG1 VAL A 68 -4.368 2.832 0.944 1.00 0.00 C ATOM 1003 CG2 VAL A 68 -5.547 5.043 0.922 1.00 0.00 C ATOM 0 H VAL A 68 -7.292 4.901 2.746 1.00 0.00 H new ATOM 0 HA VAL A 68 -7.075 2.681 1.065 1.00 0.00 H new ATOM 0 HB VAL A 68 -4.846 4.016 2.652 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -3.432 3.354 0.743 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -4.167 1.945 1.545 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -4.828 2.535 0.001 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -4.591 5.527 0.722 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.041 4.811 -0.022 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -6.178 5.713 1.507 1.00 0.00 H new ATOM 1013 N VAL A 69 -6.137 2.154 4.209 1.00 0.00 N ATOM 1014 CA VAL A 69 -5.873 1.112 5.198 1.00 0.00 C ATOM 1015 C VAL A 69 -7.029 0.115 5.263 1.00 0.00 C ATOM 1016 O VAL A 69 -6.816 -1.096 5.200 1.00 0.00 O ATOM 1017 CB VAL A 69 -5.638 1.701 6.607 1.00 0.00 C ATOM 1018 CG1 VAL A 69 -5.123 0.630 7.559 1.00 0.00 C ATOM 1019 CG2 VAL A 69 -4.675 2.880 6.552 1.00 0.00 C ATOM 0 H VAL A 69 -6.111 3.104 4.580 1.00 0.00 H new ATOM 0 HA VAL A 69 -4.965 0.601 4.877 1.00 0.00 H new ATOM 0 HB VAL A 69 -6.594 2.064 6.984 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -4.964 1.066 8.545 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -5.855 -0.175 7.631 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -4.181 0.231 7.183 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -4.527 3.276 7.557 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -3.718 2.550 6.147 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -5.090 3.659 5.912 1.00 0.00 H new ATOM 1029 N LYS A 70 -8.253 0.635 5.382 1.00 0.00 N ATOM 1030 CA LYS A 70 -9.442 -0.210 5.449 1.00 0.00 C ATOM 1031 C LYS A 70 -9.567 -1.088 4.201 1.00 0.00 C ATOM 1032 O LYS A 70 -9.905 -2.265 4.300 1.00 0.00 O ATOM 1033 CB LYS A 70 -10.705 0.646 5.615 1.00 0.00 C ATOM 1034 CG LYS A 70 -11.678 0.106 6.654 1.00 0.00 C ATOM 1035 CD LYS A 70 -11.936 1.119 7.761 1.00 0.00 C ATOM 1036 CE LYS A 70 -12.220 0.440 9.094 1.00 0.00 C ATOM 1037 NZ LYS A 70 -13.681 0.313 9.363 1.00 0.00 N ATOM 0 H LYS A 70 -8.444 1.636 5.434 1.00 0.00 H new ATOM 0 HA LYS A 70 -9.338 -0.860 6.318 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -10.413 1.658 5.895 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -11.215 0.716 4.654 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -12.620 -0.153 6.171 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -11.278 -0.811 7.086 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -11.070 1.774 7.864 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -12.782 1.750 7.487 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -11.764 -0.550 9.100 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -11.753 1.010 9.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -13.826 -0.155 10.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -14.114 1.259 9.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -14.124 -0.254 8.612 1.00 0.00 H new ATOM 1051 N LEU A 71 -9.287 -0.508 3.030 1.00 0.00 N ATOM 1052 CA LEU A 71 -9.367 -1.245 1.768 1.00 0.00 C ATOM 1053 C LEU A 71 -8.309 -2.346 1.698 1.00 0.00 C ATOM 1054 O LEU A 71 -8.619 -3.487 1.356 1.00 0.00 O ATOM 1055 CB LEU A 71 -9.210 -0.287 0.579 1.00 0.00 C ATOM 1056 CG LEU A 71 -9.355 -0.928 -0.808 1.00 0.00 C ATOM 1057 CD1 LEU A 71 -9.837 0.098 -1.826 1.00 0.00 C ATOM 1058 CD2 LEU A 71 -8.037 -1.545 -1.253 1.00 0.00 C ATOM 0 H LEU A 71 -9.004 0.467 2.931 1.00 0.00 H new ATOM 0 HA LEU A 71 -10.349 -1.716 1.720 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -9.952 0.506 0.673 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -8.229 0.185 0.642 1.00 0.00 H new ATOM 0 HG LEU A 71 -10.100 -1.721 -0.742 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -9.933 -0.376 -2.803 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -10.805 0.491 -1.516 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -9.117 0.914 -1.888 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -8.160 -1.994 -2.238 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -7.271 -0.771 -1.300 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -7.735 -2.312 -0.540 1.00 0.00 H new ATOM 1070 N ILE A 72 -7.063 -2.006 2.026 1.00 0.00 N ATOM 1071 CA ILE A 72 -5.978 -2.984 1.995 1.00 0.00 C ATOM 1072 C ILE A 72 -6.188 -4.064 3.059 1.00 0.00 C ATOM 1073 O ILE A 72 -5.982 -5.249 2.798 1.00 0.00 O ATOM 1074 CB ILE A 72 -4.593 -2.323 2.199 1.00 0.00 C ATOM 1075 CG1 ILE A 72 -4.370 -1.197 1.183 1.00 0.00 C ATOM 1076 CG2 ILE A 72 -3.484 -3.362 2.079 1.00 0.00 C ATOM 1077 CD1 ILE A 72 -3.315 -0.198 1.611 1.00 0.00 C ATOM 0 H ILE A 72 -6.782 -1.069 2.314 1.00 0.00 H new ATOM 0 HA ILE A 72 -5.995 -3.440 1.005 1.00 0.00 H new ATOM 0 HB ILE A 72 -4.568 -1.894 3.201 1.00 0.00 H new ATOM 0 HG12 ILE A 72 -4.080 -1.633 0.227 1.00 0.00 H new ATOM 0 HG13 ILE A 72 -5.312 -0.672 1.021 1.00 0.00 H new ATOM 0 HG21 ILE A 72 -2.517 -2.881 2.225 1.00 0.00 H new ATOM 0 HG22 ILE A 72 -3.624 -4.133 2.837 1.00 0.00 H new ATOM 0 HG23 ILE A 72 -3.517 -3.817 1.089 1.00 0.00 H new ATOM 0 HD11 ILE A 72 -3.210 0.570 0.845 1.00 0.00 H new ATOM 0 HD12 ILE A 72 -3.613 0.265 2.551 1.00 0.00 H new ATOM 0 HD13 ILE A 72 -2.362 -0.710 1.745 1.00 0.00 H new ATOM 1089 N LYS A 73 -6.603 -3.644 4.256 1.00 0.00 N ATOM 1090 CA LYS A 73 -6.849 -4.577 5.356 1.00 0.00 C ATOM 1091 C LYS A 73 -8.059 -5.475 5.080 1.00 0.00 C ATOM 1092 O LYS A 73 -8.110 -6.611 5.558 1.00 0.00 O ATOM 1093 CB LYS A 73 -7.044 -3.819 6.674 1.00 0.00 C ATOM 1094 CG LYS A 73 -5.743 -3.323 7.289 1.00 0.00 C ATOM 1095 CD LYS A 73 -5.862 -3.152 8.795 1.00 0.00 C ATOM 1096 CE LYS A 73 -4.798 -2.205 9.328 1.00 0.00 C ATOM 1097 NZ LYS A 73 -4.398 -2.537 10.723 1.00 0.00 N ATOM 0 H LYS A 73 -6.775 -2.666 4.487 1.00 0.00 H new ATOM 0 HA LYS A 73 -5.971 -5.217 5.441 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -7.702 -2.968 6.500 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -7.548 -4.471 7.387 1.00 0.00 H new ATOM 0 HG2 LYS A 73 -4.943 -4.028 7.065 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -5.466 -2.371 6.836 1.00 0.00 H new ATOM 0 HD2 LYS A 73 -6.851 -2.768 9.043 1.00 0.00 H new ATOM 0 HD3 LYS A 73 -5.766 -4.122 9.282 1.00 0.00 H new ATOM 0 HE2 LYS A 73 -3.922 -2.245 8.681 1.00 0.00 H new ATOM 0 HE3 LYS A 73 -5.174 -1.182 9.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 -3.671 -1.866 11.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 -5.228 -2.474 11.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 -4.015 -3.503 10.754 1.00 0.00 H new ATOM 1111 N SER A 74 -9.032 -4.968 4.314 1.00 0.00 N ATOM 1112 CA SER A 74 -10.231 -5.743 3.992 1.00 0.00 C ATOM 1113 C SER A 74 -9.959 -6.735 2.858 1.00 0.00 C ATOM 1114 O SER A 74 -10.490 -6.596 1.751 1.00 0.00 O ATOM 1115 CB SER A 74 -11.389 -4.811 3.619 1.00 0.00 C ATOM 1116 OG SER A 74 -11.082 -4.040 2.470 1.00 0.00 O ATOM 0 H SER A 74 -9.012 -4.032 3.909 1.00 0.00 H new ATOM 0 HA SER A 74 -10.511 -6.311 4.879 1.00 0.00 H new ATOM 0 HB2 SER A 74 -12.287 -5.400 3.434 1.00 0.00 H new ATOM 0 HB3 SER A 74 -11.609 -4.148 4.456 1.00 0.00 H new ATOM 0 HG SER A 74 -10.124 -4.108 2.277 1.00 0.00 H new ATOM 1122 N GLY A 75 -9.124 -7.732 3.142 1.00 0.00 N ATOM 1123 CA GLY A 75 -8.788 -8.735 2.147 1.00 0.00 C ATOM 1124 C GLY A 75 -7.469 -9.421 2.443 1.00 0.00 C ATOM 1125 O GLY A 75 -6.559 -8.806 3.006 1.00 0.00 O ATOM 0 H GLY A 75 -8.673 -7.863 4.047 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -9.581 -9.481 2.105 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -8.738 -8.266 1.164 1.00 0.00 H new ATOM 1129 N SER A 76 -7.359 -10.695 2.069 1.00 0.00 N ATOM 1130 CA SER A 76 -6.134 -11.459 2.305 1.00 0.00 C ATOM 1131 C SER A 76 -4.973 -10.885 1.499 1.00 0.00 C ATOM 1132 O SER A 76 -3.940 -10.524 2.060 1.00 0.00 O ATOM 1133 CB SER A 76 -6.334 -12.937 1.955 1.00 0.00 C ATOM 1134 OG SER A 76 -7.686 -13.327 2.128 1.00 0.00 O ATOM 0 H SER A 76 -8.100 -11.219 1.603 1.00 0.00 H new ATOM 0 HA SER A 76 -5.895 -11.382 3.366 1.00 0.00 H new ATOM 0 HB2 SER A 76 -6.031 -13.113 0.923 1.00 0.00 H new ATOM 0 HB3 SER A 76 -5.692 -13.553 2.585 1.00 0.00 H new ATOM 0 HG SER A 76 -7.786 -14.274 1.896 1.00 0.00 H new ATOM 1140 N TYR A 77 -5.153 -10.798 0.182 1.00 0.00 N ATOM 1141 CA TYR A 77 -4.118 -10.257 -0.694 1.00 0.00 C ATOM 1142 C TYR A 77 -4.645 -9.071 -1.496 1.00 0.00 C ATOM 1143 O TYR A 77 -5.856 -8.854 -1.578 1.00 0.00 O ATOM 1144 CB TYR A 77 -3.577 -11.344 -1.631 1.00 0.00 C ATOM 1145 CG TYR A 77 -4.602 -11.912 -2.586 1.00 0.00 C ATOM 1146 CD1 TYR A 77 -5.527 -12.856 -2.159 1.00 0.00 C ATOM 1147 CD2 TYR A 77 -4.642 -11.509 -3.913 1.00 0.00 C ATOM 1148 CE1 TYR A 77 -6.462 -13.381 -3.026 1.00 0.00 C ATOM 1149 CE2 TYR A 77 -5.574 -12.029 -4.788 1.00 0.00 C ATOM 1150 CZ TYR A 77 -6.482 -12.966 -4.339 1.00 0.00 C ATOM 1151 OH TYR A 77 -7.413 -13.488 -5.208 1.00 0.00 O ATOM 0 H TYR A 77 -6.002 -11.094 -0.299 1.00 0.00 H new ATOM 0 HA TYR A 77 -3.299 -9.904 -0.067 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -2.750 -10.930 -2.208 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -3.170 -12.156 -1.029 1.00 0.00 H new ATOM 0 HD1 TYR A 77 -5.514 -13.185 -1.130 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -3.932 -10.776 -4.267 1.00 0.00 H new ATOM 0 HE1 TYR A 77 -7.175 -14.114 -2.677 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -5.593 -11.705 -5.818 1.00 0.00 H new ATOM 0 HH TYR A 77 -7.292 -13.089 -6.095 1.00 0.00 H new ATOM 1161 N VAL A 78 -3.729 -8.296 -2.073 1.00 0.00 N ATOM 1162 CA VAL A 78 -4.110 -7.122 -2.850 1.00 0.00 C ATOM 1163 C VAL A 78 -3.032 -6.738 -3.867 1.00 0.00 C ATOM 1164 O VAL A 78 -1.833 -6.790 -3.574 1.00 0.00 O ATOM 1165 CB VAL A 78 -4.395 -5.921 -1.916 1.00 0.00 C ATOM 1166 CG1 VAL A 78 -3.170 -5.589 -1.074 1.00 0.00 C ATOM 1167 CG2 VAL A 78 -4.854 -4.704 -2.708 1.00 0.00 C ATOM 0 H VAL A 78 -2.724 -8.460 -2.017 1.00 0.00 H new ATOM 0 HA VAL A 78 -5.017 -7.379 -3.398 1.00 0.00 H new ATOM 0 HB VAL A 78 -5.204 -6.205 -1.244 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -3.393 -4.742 -0.425 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -2.902 -6.452 -0.465 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -2.336 -5.335 -1.729 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -5.046 -3.877 -2.025 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -4.077 -4.417 -3.416 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -5.768 -4.946 -3.251 1.00 0.00 H new ATOM 1177 N ALA A 79 -3.475 -6.337 -5.061 1.00 0.00 N ATOM 1178 CA ALA A 79 -2.565 -5.920 -6.123 1.00 0.00 C ATOM 1179 C ALA A 79 -2.585 -4.404 -6.261 1.00 0.00 C ATOM 1180 O ALA A 79 -3.591 -3.826 -6.673 1.00 0.00 O ATOM 1181 CB ALA A 79 -2.947 -6.577 -7.439 1.00 0.00 C ATOM 0 H ALA A 79 -4.462 -6.293 -5.314 1.00 0.00 H new ATOM 0 HA ALA A 79 -1.555 -6.236 -5.863 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -2.258 -6.255 -8.220 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -2.895 -7.661 -7.333 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -3.963 -6.287 -7.709 1.00 0.00 H new ATOM 1187 N LEU A 80 -1.480 -3.761 -5.899 1.00 0.00 N ATOM 1188 CA LEU A 80 -1.387 -2.305 -5.961 1.00 0.00 C ATOM 1189 C LEU A 80 -0.493 -1.840 -7.107 1.00 0.00 C ATOM 1190 O LEU A 80 0.644 -2.291 -7.242 1.00 0.00 O ATOM 1191 CB LEU A 80 -0.850 -1.752 -4.637 1.00 0.00 C ATOM 1192 CG LEU A 80 -1.647 -2.144 -3.387 1.00 0.00 C ATOM 1193 CD1 LEU A 80 -1.370 -3.591 -3.006 1.00 0.00 C ATOM 1194 CD2 LEU A 80 -1.311 -1.215 -2.231 1.00 0.00 C ATOM 0 H LEU A 80 -0.637 -4.224 -5.560 1.00 0.00 H new ATOM 0 HA LEU A 80 -2.392 -1.923 -6.140 1.00 0.00 H new ATOM 0 HB2 LEU A 80 0.178 -2.091 -4.512 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -0.822 -0.664 -4.702 1.00 0.00 H new ATOM 0 HG LEU A 80 -2.709 -2.047 -3.612 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -1.945 -3.850 -2.117 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -1.659 -4.246 -3.828 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -0.307 -3.716 -2.800 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -1.885 -1.506 -1.351 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -0.246 -1.282 -2.008 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -1.561 -0.190 -2.504 1.00 0.00 H new ATOM 1206 N THR A 81 -1.010 -0.912 -7.912 1.00 0.00 N ATOM 1207 CA THR A 81 -0.250 -0.358 -9.028 1.00 0.00 C ATOM 1208 C THR A 81 0.665 0.752 -8.523 1.00 0.00 C ATOM 1209 O THR A 81 0.191 1.820 -8.117 1.00 0.00 O ATOM 1210 CB THR A 81 -1.187 0.188 -10.109 1.00 0.00 C ATOM 1211 OG1 THR A 81 -2.159 -0.776 -10.472 1.00 0.00 O ATOM 1212 CG2 THR A 81 -0.460 0.607 -11.370 1.00 0.00 C ATOM 0 H THR A 81 -1.950 -0.530 -7.811 1.00 0.00 H new ATOM 0 HA THR A 81 0.351 -1.154 -9.468 1.00 0.00 H new ATOM 0 HB THR A 81 -1.656 1.067 -9.667 1.00 0.00 H new ATOM 0 HG1 THR A 81 -1.721 -1.528 -10.923 1.00 0.00 H new ATOM 0 HG21 THR A 81 -1.180 0.985 -12.096 1.00 0.00 H new ATOM 0 HG22 THR A 81 0.260 1.390 -11.132 1.00 0.00 H new ATOM 0 HG23 THR A 81 0.063 -0.252 -11.791 1.00 0.00 H new ATOM 1220 N VAL A 82 1.972 0.486 -8.529 1.00 0.00 N ATOM 1221 CA VAL A 82 2.956 1.455 -8.052 1.00 0.00 C ATOM 1222 C VAL A 82 3.915 1.890 -9.160 1.00 0.00 C ATOM 1223 O VAL A 82 3.871 1.376 -10.276 1.00 0.00 O ATOM 1224 CB VAL A 82 3.772 0.885 -6.868 1.00 0.00 C ATOM 1225 CG1 VAL A 82 2.854 0.260 -5.828 1.00 0.00 C ATOM 1226 CG2 VAL A 82 4.800 -0.131 -7.354 1.00 0.00 C ATOM 0 H VAL A 82 2.372 -0.392 -8.859 1.00 0.00 H new ATOM 0 HA VAL A 82 2.394 2.327 -7.718 1.00 0.00 H new ATOM 0 HB VAL A 82 4.305 1.712 -6.400 1.00 0.00 H new ATOM 0 HG11 VAL A 82 3.451 -0.134 -5.005 1.00 0.00 H new ATOM 0 HG12 VAL A 82 2.167 1.016 -5.448 1.00 0.00 H new ATOM 0 HG13 VAL A 82 2.286 -0.551 -6.284 1.00 0.00 H new ATOM 0 HG21 VAL A 82 5.361 -0.517 -6.503 1.00 0.00 H new ATOM 0 HG22 VAL A 82 4.290 -0.953 -7.855 1.00 0.00 H new ATOM 0 HG23 VAL A 82 5.485 0.350 -8.052 1.00 0.00 H new ATOM 1236 N GLN A 83 4.787 2.843 -8.828 1.00 0.00 N ATOM 1237 CA GLN A 83 5.771 3.361 -9.773 1.00 0.00 C ATOM 1238 C GLN A 83 7.134 3.504 -9.093 1.00 0.00 C ATOM 1239 O GLN A 83 7.212 3.718 -7.879 1.00 0.00 O ATOM 1240 CB GLN A 83 5.312 4.714 -10.328 1.00 0.00 C ATOM 1241 CG GLN A 83 5.694 4.943 -11.784 1.00 0.00 C ATOM 1242 CD GLN A 83 4.789 5.944 -12.482 1.00 0.00 C ATOM 1243 OE1 GLN A 83 4.296 5.690 -13.580 1.00 0.00 O ATOM 1244 NE2 GLN A 83 4.568 7.092 -11.848 1.00 0.00 N ATOM 0 H GLN A 83 4.830 3.273 -7.904 1.00 0.00 H new ATOM 0 HA GLN A 83 5.865 2.657 -10.600 1.00 0.00 H new ATOM 0 HB2 GLN A 83 4.229 4.788 -10.230 1.00 0.00 H new ATOM 0 HB3 GLN A 83 5.742 5.510 -9.720 1.00 0.00 H new ATOM 0 HG2 GLN A 83 6.724 5.296 -11.833 1.00 0.00 H new ATOM 0 HG3 GLN A 83 5.657 3.993 -12.318 1.00 0.00 H new ATOM 0 HE21 GLN A 83 4.996 7.263 -10.938 1.00 0.00 H new ATOM 0 HE22 GLN A 83 3.970 7.802 -12.271 1.00 0.00 H new ATOM 1253 N GLY A 84 8.206 3.381 -9.879 1.00 0.00 N ATOM 1254 CA GLY A 84 9.546 3.496 -9.328 1.00 0.00 C ATOM 1255 C GLY A 84 10.617 3.591 -10.400 1.00 0.00 C ATOM 1256 O GLY A 84 10.404 4.208 -11.447 1.00 0.00 O ATOM 0 H GLY A 84 8.168 3.205 -10.883 1.00 0.00 H new ATOM 0 HA2 GLY A 84 9.597 4.379 -8.691 1.00 0.00 H new ATOM 0 HA3 GLY A 84 9.749 2.633 -8.694 1.00 0.00 H new ATOM 1379 N LYS B 93 -0.304 12.538 6.677 1.00 0.00 N ATOM 1380 CA LYS B 93 -0.975 11.324 6.221 1.00 0.00 C ATOM 1381 C LYS B 93 0.031 10.182 6.059 1.00 0.00 C ATOM 1382 O LYS B 93 0.477 9.880 4.949 1.00 0.00 O ATOM 1383 CB LYS B 93 -1.715 11.586 4.902 1.00 0.00 C ATOM 1384 CG LYS B 93 -3.227 11.697 5.062 1.00 0.00 C ATOM 1385 CD LYS B 93 -3.736 13.076 4.668 1.00 0.00 C ATOM 1386 CE LYS B 93 -4.065 13.923 5.889 1.00 0.00 C ATOM 1387 NZ LYS B 93 -3.907 15.379 5.618 1.00 0.00 N ATOM 0 HA LYS B 93 -1.706 11.029 6.973 1.00 0.00 H new ATOM 0 HB2 LYS B 93 -1.336 12.507 4.459 1.00 0.00 H new ATOM 0 HB3 LYS B 93 -1.490 10.781 4.203 1.00 0.00 H new ATOM 0 HG2 LYS B 93 -3.714 10.940 4.447 1.00 0.00 H new ATOM 0 HG3 LYS B 93 -3.499 11.491 6.097 1.00 0.00 H new ATOM 0 HD2 LYS B 93 -2.983 13.583 4.065 1.00 0.00 H new ATOM 0 HD3 LYS B 93 -4.625 12.972 4.046 1.00 0.00 H new ATOM 0 HE2 LYS B 93 -5.089 13.722 6.204 1.00 0.00 H new ATOM 0 HE3 LYS B 93 -3.415 13.636 6.715 1.00 0.00 H new ATOM 0 HZ1 LYS B 93 -4.141 15.919 6.475 1.00 0.00 H new ATOM 0 HZ2 LYS B 93 -2.924 15.576 5.342 1.00 0.00 H new ATOM 0 HZ3 LYS B 93 -4.546 15.660 4.847 1.00 0.00 H new ATOM 1401 N VAL B 94 0.389 9.554 7.182 1.00 0.00 N ATOM 1402 CA VAL B 94 1.345 8.446 7.184 1.00 0.00 C ATOM 1403 C VAL B 94 0.681 7.157 7.671 1.00 0.00 C ATOM 1404 O VAL B 94 -0.088 7.174 8.636 1.00 0.00 O ATOM 1405 CB VAL B 94 2.569 8.760 8.075 1.00 0.00 C ATOM 1406 CG1 VAL B 94 3.641 7.685 7.932 1.00 0.00 C ATOM 1407 CG2 VAL B 94 3.134 10.134 7.741 1.00 0.00 C ATOM 0 H VAL B 94 0.029 9.796 8.105 1.00 0.00 H new ATOM 0 HA VAL B 94 1.685 8.311 6.157 1.00 0.00 H new ATOM 0 HB VAL B 94 2.239 8.767 9.114 1.00 0.00 H new ATOM 0 HG11 VAL B 94 4.490 7.931 8.569 1.00 0.00 H new ATOM 0 HG12 VAL B 94 3.231 6.720 8.230 1.00 0.00 H new ATOM 0 HG13 VAL B 94 3.969 7.634 6.894 1.00 0.00 H new ATOM 0 HG21 VAL B 94 3.995 10.338 8.378 1.00 0.00 H new ATOM 0 HG22 VAL B 94 3.442 10.156 6.696 1.00 0.00 H new ATOM 0 HG23 VAL B 94 2.370 10.893 7.910 1.00 0.00 H new ATOM 1417 N THR B 95 0.978 6.044 6.999 1.00 0.00 N ATOM 1418 CA THR B 95 0.405 4.748 7.362 1.00 0.00 C ATOM 1419 C THR B 95 1.500 3.718 7.635 1.00 0.00 C ATOM 1420 O THR B 95 2.580 3.771 7.044 1.00 0.00 O ATOM 1421 CB THR B 95 -0.518 4.242 6.246 1.00 0.00 C ATOM 1422 OG1 THR B 95 -1.452 5.241 5.870 1.00 0.00 O ATOM 1423 CG2 THR B 95 -1.302 3.000 6.625 1.00 0.00 C ATOM 0 H THR B 95 1.612 6.014 6.201 1.00 0.00 H new ATOM 0 HA THR B 95 -0.175 4.883 8.275 1.00 0.00 H new ATOM 0 HB THR B 95 0.148 3.992 5.420 1.00 0.00 H new ATOM 0 HG1 THR B 95 -1.937 5.550 6.663 1.00 0.00 H new ATOM 0 HG21 THR B 95 -1.933 2.699 5.789 1.00 0.00 H new ATOM 0 HG22 THR B 95 -0.610 2.193 6.867 1.00 0.00 H new ATOM 0 HG23 THR B 95 -1.927 3.215 7.492 1.00 0.00 H new ATOM 1431 N ASP B 96 1.205 2.781 8.533 1.00 0.00 N ATOM 1432 CA ASP B 96 2.147 1.725 8.894 1.00 0.00 C ATOM 1433 C ASP B 96 1.439 0.371 8.918 1.00 0.00 C ATOM 1434 O ASP B 96 0.573 0.131 9.763 1.00 0.00 O ATOM 1435 CB ASP B 96 2.772 2.013 10.263 1.00 0.00 C ATOM 1436 CG ASP B 96 3.776 3.152 10.227 1.00 0.00 C ATOM 1437 OD1 ASP B 96 3.349 4.316 10.071 1.00 0.00 O ATOM 1438 OD2 ASP B 96 4.986 2.881 10.368 1.00 0.00 O ATOM 0 H ASP B 96 0.314 2.732 9.027 1.00 0.00 H new ATOM 0 HA ASP B 96 2.939 1.697 8.146 1.00 0.00 H new ATOM 0 HB2 ASP B 96 1.982 2.254 10.974 1.00 0.00 H new ATOM 0 HB3 ASP B 96 3.265 1.112 10.628 1.00 0.00 H new ATOM 1443 N LEU B 97 1.805 -0.502 7.983 1.00 0.00 N ATOM 1444 CA LEU B 97 1.200 -1.833 7.885 1.00 0.00 C ATOM 1445 C LEU B 97 2.260 -2.936 7.962 1.00 0.00 C ATOM 1446 O LEU B 97 1.902 -4.116 7.749 1.00 0.00 O ATOM 1447 CB LEU B 97 0.411 -1.948 6.576 1.00 0.00 C ATOM 1448 CG LEU B 97 -1.060 -1.531 6.669 1.00 0.00 C ATOM 1449 CD1 LEU B 97 -1.456 -0.681 5.469 1.00 0.00 C ATOM 1450 CD2 LEU B 97 -1.956 -2.756 6.780 1.00 0.00 C ATOM 1451 OXT LEU B 97 3.437 -2.615 8.233 1.00 0.00 O ATOM 0 H LEU B 97 2.519 -0.314 7.280 1.00 0.00 H new ATOM 0 HA LEU B 97 0.523 -1.963 8.730 1.00 0.00 H new ATOM 0 HB2 LEU B 97 0.900 -1.334 5.819 1.00 0.00 H new ATOM 0 HB3 LEU B 97 0.459 -2.980 6.229 1.00 0.00 H new ATOM 0 HG LEU B 97 -1.189 -0.929 7.568 1.00 0.00 H new ATOM 0 HD11 LEU B 97 -2.504 -0.396 5.555 1.00 0.00 H new ATOM 0 HD12 LEU B 97 -0.837 0.216 5.438 1.00 0.00 H new ATOM 0 HD13 LEU B 97 -1.310 -1.254 4.553 1.00 0.00 H new ATOM 0 HD21 LEU B 97 -2.997 -2.440 6.845 1.00 0.00 H new ATOM 0 HD22 LEU B 97 -1.822 -3.386 5.900 1.00 0.00 H new ATOM 0 HD23 LEU B 97 -1.691 -3.321 7.674 1.00 0.00 H new