USER MOD reduce.3.24.130724 H: found=0, std=0, add=696, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 697 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 75 ASN : amide:sc= -3.18! K(o=-6.1!,f=-2.1) USER MOD Set 1.2: A 77 ASN : amide:sc= -1.02! C(o=-6.1!,f=-6.2!) USER MOD Set 1.3: A 94 ASN : amide:sc= -0.458 K(o=-6.1,f=-11!) USER MOD Set 1.4: A 97 THR OG1 : rot -173:sc= -1.42 USER MOD Set 2.1: A 89 TYR OH : rot 173:sc= 1.19 USER MOD Set 2.2: A 92 THR OG1 : rot 180:sc= 1.03 USER MOD Set 3.1: A 20 GLN : amide:sc= -0.927 X(o=-0.93,f=-0.96) USER MOD Set 3.2: A 88 THR OG1 : rot 180:sc= 0 USER MOD Set 4.1: A 24 SER OG : rot -118:sc= 1.41 USER MOD Set 4.2: A 28 TYR OH : rot 60:sc= 1.62 USER MOD Set 4.3: A 81 ASN : amide:sc= -2.3 K(o=1.5,f=-1.6!) USER MOD Set 4.4: A 83 TYR OH : rot -163:sc= 0.796 USER MOD Set 5.1: A 29 ASN : amide:sc= -16.4! C(o=-18!,f=-20!) USER MOD Set 5.2: A 72 ASN : amide:sc= -2.06 K(o=-18,f=-20) USER MOD Set 6.1: A 9 ASN : amide:sc= -1.62 K(o=-1.2,f=1.6) USER MOD Set 6.2: A 66 TYR OH : rot 18:sc= 0.456 USER MOD Single : A 10 MET CE :methyl -166:sc= 0 (180deg=-0.407) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 157:sc= 0.94 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.283 K(o=-0.28,f=-1) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 97:sc= 1.27 USER MOD Single : A 37 ASN : amide:sc= -0.588 K(o=-0.59,f=-0.063) USER MOD Single : A 38 ASN : amide:sc= 0.302 K(o=0.3,f=-3.2!) USER MOD Single : A 39 SER OG : rot 180:sc= 0.0769 USER MOD Single : A 50 GLN : amide:sc= -1.28 K(o=-1.3,f=-0.01) USER MOD Single : A 54 THR OG1 : rot 82:sc= 0.00803 USER MOD Single : A 55 SER OG : rot -72:sc= -0.561 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 TYR OH : rot 60:sc= -1.49! USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 CYS SG : rot -137:sc= -3.24! USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 8 -9.192 6.663 -0.555 1.00 0.30 N ATOM 107 CA VAL A 8 -7.825 6.427 -0.082 1.00 0.24 C ATOM 108 C VAL A 8 -7.764 6.239 1.440 1.00 0.19 C ATOM 109 O VAL A 8 -7.793 7.207 2.205 1.00 0.28 O ATOM 110 CB VAL A 8 -6.872 7.570 -0.488 1.00 0.32 C ATOM 111 CG1 VAL A 8 -5.473 7.340 0.061 1.00 0.31 C ATOM 112 CG2 VAL A 8 -6.832 7.728 -2.001 1.00 0.45 C ATOM 0 HA VAL A 8 -7.499 5.504 -0.562 1.00 0.24 H new ATOM 0 HB VAL A 8 -7.257 8.493 -0.055 1.00 0.32 H new ATOM 0 HG11 VAL A 8 -4.824 8.162 -0.241 1.00 0.31 H new ATOM 0 HG12 VAL A 8 -5.513 7.291 1.149 1.00 0.31 H new ATOM 0 HG13 VAL A 8 -5.078 6.403 -0.331 1.00 0.31 H new ATOM 0 HG21 VAL A 8 -6.154 8.540 -2.264 1.00 0.45 H new ATOM 0 HG22 VAL A 8 -6.482 6.801 -2.455 1.00 0.45 H new ATOM 0 HG23 VAL A 8 -7.832 7.957 -2.369 1.00 0.45 H new ATOM 122 N ASN A 9 -7.666 4.992 1.865 1.00 0.15 N ATOM 123 CA ASN A 9 -7.584 4.654 3.277 1.00 0.22 C ATOM 124 C ASN A 9 -6.912 3.293 3.455 1.00 0.16 C ATOM 125 O ASN A 9 -6.455 2.704 2.482 1.00 0.15 O ATOM 126 CB ASN A 9 -8.980 4.691 3.919 1.00 0.41 C ATOM 127 CG ASN A 9 -10.067 4.016 3.093 1.00 0.42 C ATOM 128 OD1 ASN A 9 -10.621 4.615 2.173 1.00 1.41 O ATOM 129 ND2 ASN A 9 -10.429 2.796 3.450 1.00 0.96 N ATOM 0 H ASN A 9 -7.641 4.185 1.242 1.00 0.15 H new ATOM 0 HA ASN A 9 -6.970 5.396 3.788 1.00 0.22 H new ATOM 0 HB2 ASN A 9 -8.931 4.210 4.896 1.00 0.41 H new ATOM 0 HB3 ASN A 9 -9.262 5.730 4.089 1.00 0.41 H new ATOM 0 HD21 ASN A 9 -11.188 2.325 2.958 1.00 0.96 H new ATOM 0 HD22 ASN A 9 -9.949 2.326 4.218 1.00 0.96 H new ATOM 136 N MET A 10 -6.805 2.819 4.694 1.00 0.15 N ATOM 137 CA MET A 10 -6.168 1.529 4.966 1.00 0.12 C ATOM 138 C MET A 10 -7.199 0.415 5.088 1.00 0.08 C ATOM 139 O MET A 10 -6.872 -0.765 5.098 1.00 0.09 O ATOM 140 CB MET A 10 -5.297 1.619 6.215 1.00 0.18 C ATOM 141 CG MET A 10 -4.022 2.407 5.996 1.00 0.39 C ATOM 142 SD MET A 10 -4.287 4.176 5.802 1.00 0.89 S ATOM 143 CE MET A 10 -2.665 4.657 5.222 1.00 0.24 C ATOM 0 H MET A 10 -7.149 3.304 5.523 1.00 0.15 H new ATOM 0 HA MET A 10 -5.526 1.282 4.120 1.00 0.12 H new ATOM 0 HB2 MET A 10 -5.870 2.083 7.018 1.00 0.18 H new ATOM 0 HB3 MET A 10 -5.042 0.612 6.546 1.00 0.18 H new ATOM 0 HG2 MET A 10 -3.353 2.240 6.840 1.00 0.39 H new ATOM 0 HG3 MET A 10 -3.518 2.025 5.108 1.00 0.39 H new ATOM 0 HE1 MET A 10 -2.563 5.740 5.284 1.00 0.24 H new ATOM 0 HE2 MET A 10 -1.902 4.184 5.841 1.00 0.24 H new ATOM 0 HE3 MET A 10 -2.540 4.340 4.187 1.00 0.24 H new ATOM 153 N GLY A 11 -8.423 0.859 5.194 1.00 0.10 N ATOM 154 CA GLY A 11 -9.639 0.042 5.130 1.00 0.10 C ATOM 155 C GLY A 11 -9.859 -0.917 6.287 1.00 0.08 C ATOM 156 O GLY A 11 -10.996 -1.094 6.729 1.00 0.10 O ATOM 0 H GLY A 11 -8.626 1.849 5.335 1.00 0.10 H new ATOM 0 HA2 GLY A 11 -10.498 0.710 5.069 1.00 0.10 H new ATOM 0 HA3 GLY A 11 -9.617 -0.535 4.205 1.00 0.10 H new ATOM 160 N LEU A 12 -8.804 -1.508 6.804 1.00 0.07 N ATOM 161 CA LEU A 12 -8.871 -2.241 8.041 1.00 0.07 C ATOM 162 C LEU A 12 -7.881 -1.666 9.024 1.00 0.08 C ATOM 163 O LEU A 12 -7.061 -0.815 8.677 1.00 0.09 O ATOM 164 CB LEU A 12 -8.619 -3.728 7.829 1.00 0.08 C ATOM 165 CG LEU A 12 -9.545 -4.432 6.833 1.00 0.08 C ATOM 166 CD1 LEU A 12 -9.181 -5.897 6.739 1.00 0.09 C ATOM 167 CD2 LEU A 12 -11.007 -4.295 7.213 1.00 0.11 C ATOM 0 H LEU A 12 -7.878 -1.492 6.376 1.00 0.07 H new ATOM 0 HA LEU A 12 -9.879 -2.141 8.444 1.00 0.07 H new ATOM 0 HB2 LEU A 12 -7.591 -3.857 7.492 1.00 0.08 H new ATOM 0 HB3 LEU A 12 -8.704 -4.231 8.792 1.00 0.08 H new ATOM 0 HG LEU A 12 -9.408 -3.949 5.865 1.00 0.08 H new ATOM 0 HD11 LEU A 12 -9.844 -6.392 6.029 1.00 0.09 H new ATOM 0 HD12 LEU A 12 -8.149 -5.995 6.401 1.00 0.09 H new ATOM 0 HD13 LEU A 12 -9.287 -6.362 7.719 1.00 0.09 H new ATOM 0 HD21 LEU A 12 -11.624 -4.810 6.477 1.00 0.11 H new ATOM 0 HD22 LEU A 12 -11.170 -4.736 8.196 1.00 0.11 H new ATOM 0 HD23 LEU A 12 -11.279 -3.240 7.239 1.00 0.11 H new ATOM 179 N SER A 13 -7.960 -2.137 10.239 1.00 0.10 N ATOM 180 CA SER A 13 -7.048 -1.752 11.273 1.00 0.12 C ATOM 181 C SER A 13 -5.935 -2.783 11.417 1.00 0.13 C ATOM 182 O SER A 13 -6.193 -3.948 11.726 1.00 0.16 O ATOM 183 CB SER A 13 -7.841 -1.612 12.553 1.00 0.15 C ATOM 184 OG SER A 13 -8.489 -0.352 12.617 1.00 1.20 O ATOM 0 H SER A 13 -8.669 -2.806 10.539 1.00 0.10 H new ATOM 0 HA SER A 13 -6.569 -0.804 11.030 1.00 0.12 H new ATOM 0 HB2 SER A 13 -8.582 -2.409 12.614 1.00 0.15 H new ATOM 0 HB3 SER A 13 -7.177 -1.727 13.410 1.00 0.15 H new ATOM 0 HG SER A 13 -8.996 -0.287 13.453 1.00 1.20 H new ATOM 190 N SER A 14 -4.698 -2.354 11.180 1.00 0.13 N ATOM 191 CA SER A 14 -3.543 -3.231 11.311 1.00 0.14 C ATOM 192 C SER A 14 -3.131 -3.370 12.782 1.00 0.17 C ATOM 193 O SER A 14 -2.021 -3.801 13.098 1.00 0.19 O ATOM 194 CB SER A 14 -2.379 -2.694 10.471 1.00 0.16 C ATOM 195 OG SER A 14 -2.072 -1.349 10.812 1.00 0.20 O ATOM 0 H SER A 14 -4.472 -1.401 10.895 1.00 0.13 H new ATOM 0 HA SER A 14 -3.813 -4.221 10.943 1.00 0.14 H new ATOM 0 HB2 SER A 14 -1.499 -3.320 10.623 1.00 0.16 H new ATOM 0 HB3 SER A 14 -2.634 -2.754 9.413 1.00 0.16 H new ATOM 0 HG SER A 14 -1.145 -1.152 10.562 1.00 0.20 H new ATOM 201 N ALA A 15 -4.041 -3.006 13.671 1.00 0.21 N ATOM 202 CA ALA A 15 -3.822 -3.144 15.097 1.00 0.26 C ATOM 203 C ALA A 15 -4.229 -4.537 15.564 1.00 0.28 C ATOM 204 O ALA A 15 -5.411 -4.882 15.554 1.00 0.35 O ATOM 205 CB ALA A 15 -4.604 -2.077 15.840 1.00 0.32 C ATOM 0 H ALA A 15 -4.947 -2.609 13.424 1.00 0.21 H new ATOM 0 HA ALA A 15 -2.761 -3.013 15.311 1.00 0.26 H new ATOM 0 HB1 ALA A 15 -4.437 -2.184 16.912 1.00 0.32 H new ATOM 0 HB2 ALA A 15 -4.271 -1.091 15.517 1.00 0.32 H new ATOM 0 HB3 ALA A 15 -5.667 -2.189 15.625 1.00 0.32 H new ATOM 211 N GLY A 16 -3.245 -5.340 15.948 1.00 0.27 N ATOM 212 CA GLY A 16 -3.518 -6.689 16.411 1.00 0.31 C ATOM 213 C GLY A 16 -3.411 -7.716 15.301 1.00 0.26 C ATOM 214 O GLY A 16 -3.449 -8.923 15.548 1.00 0.31 O ATOM 0 H GLY A 16 -2.258 -5.081 15.947 1.00 0.27 H new ATOM 0 HA2 GLY A 16 -2.819 -6.945 17.207 1.00 0.31 H new ATOM 0 HA3 GLY A 16 -4.519 -6.727 16.841 1.00 0.31 H new ATOM 218 N VAL A 17 -3.283 -7.234 14.075 1.00 0.19 N ATOM 219 CA VAL A 17 -3.163 -8.089 12.915 1.00 0.15 C ATOM 220 C VAL A 17 -1.772 -8.658 12.794 1.00 0.15 C ATOM 221 O VAL A 17 -0.790 -8.056 13.235 1.00 0.18 O ATOM 222 CB VAL A 17 -3.510 -7.314 11.631 1.00 0.12 C ATOM 223 CG1 VAL A 17 -2.456 -6.273 11.327 1.00 0.12 C ATOM 224 CG2 VAL A 17 -3.658 -8.251 10.460 1.00 0.11 C ATOM 0 H VAL A 17 -3.260 -6.237 13.861 1.00 0.19 H new ATOM 0 HA VAL A 17 -3.867 -8.911 13.044 1.00 0.15 H new ATOM 0 HB VAL A 17 -4.462 -6.809 11.797 1.00 0.12 H new ATOM 0 HG11 VAL A 17 -2.724 -5.739 10.415 1.00 0.12 H new ATOM 0 HG12 VAL A 17 -2.392 -5.567 12.155 1.00 0.12 H new ATOM 0 HG13 VAL A 17 -1.491 -6.761 11.191 1.00 0.12 H new ATOM 0 HG21 VAL A 17 -3.903 -7.679 9.565 1.00 0.11 H new ATOM 0 HG22 VAL A 17 -2.722 -8.788 10.303 1.00 0.11 H new ATOM 0 HG23 VAL A 17 -4.456 -8.965 10.664 1.00 0.11 H new ATOM 234 N ALA A 18 -1.696 -9.828 12.203 1.00 0.14 N ATOM 235 CA ALA A 18 -0.426 -10.446 11.956 1.00 0.14 C ATOM 236 C ALA A 18 0.054 -10.090 10.563 1.00 0.13 C ATOM 237 O ALA A 18 0.066 -10.912 9.647 1.00 0.13 O ATOM 238 CB ALA A 18 -0.540 -11.942 12.140 1.00 0.16 C ATOM 0 H ALA A 18 -2.502 -10.366 11.886 1.00 0.14 H new ATOM 0 HA ALA A 18 0.310 -10.076 12.670 1.00 0.14 H new ATOM 0 HB1 ALA A 18 0.428 -12.407 11.951 1.00 0.16 H new ATOM 0 HB2 ALA A 18 -0.854 -12.160 13.161 1.00 0.16 H new ATOM 0 HB3 ALA A 18 -1.276 -12.340 11.441 1.00 0.16 H new ATOM 244 N VAL A 19 0.496 -8.861 10.441 1.00 0.12 N ATOM 245 CA VAL A 19 0.895 -8.301 9.161 1.00 0.11 C ATOM 246 C VAL A 19 2.345 -8.613 8.821 1.00 0.11 C ATOM 247 O VAL A 19 3.231 -8.520 9.671 1.00 0.12 O ATOM 248 CB VAL A 19 0.638 -6.780 9.131 1.00 0.11 C ATOM 249 CG1 VAL A 19 0.904 -6.176 10.487 1.00 0.12 C ATOM 250 CG2 VAL A 19 1.485 -6.097 8.078 1.00 0.11 C ATOM 0 H VAL A 19 0.591 -8.216 11.225 1.00 0.12 H new ATOM 0 HA VAL A 19 0.281 -8.775 8.395 1.00 0.11 H new ATOM 0 HB VAL A 19 -0.409 -6.624 8.872 1.00 0.11 H new ATOM 0 HG11 VAL A 19 0.718 -5.103 10.450 1.00 0.12 H new ATOM 0 HG12 VAL A 19 0.244 -6.633 11.225 1.00 0.12 H new ATOM 0 HG13 VAL A 19 1.942 -6.355 10.768 1.00 0.12 H new ATOM 0 HG21 VAL A 19 1.279 -5.027 8.084 1.00 0.11 H new ATOM 0 HG22 VAL A 19 2.540 -6.265 8.294 1.00 0.11 H new ATOM 0 HG23 VAL A 19 1.246 -6.507 7.097 1.00 0.11 H new ATOM 260 N GLN A 20 2.570 -8.997 7.566 1.00 0.09 N ATOM 261 CA GLN A 20 3.897 -9.339 7.115 1.00 0.10 C ATOM 262 C GLN A 20 4.658 -8.091 6.694 1.00 0.10 C ATOM 263 O GLN A 20 4.538 -7.631 5.563 1.00 0.11 O ATOM 264 CB GLN A 20 3.802 -10.301 5.936 1.00 0.11 C ATOM 265 CG GLN A 20 2.926 -11.511 6.198 1.00 0.13 C ATOM 266 CD GLN A 20 2.994 -12.526 5.086 1.00 0.24 C ATOM 267 OE1 GLN A 20 4.006 -12.653 4.402 1.00 0.66 O ATOM 268 NE2 GLN A 20 1.913 -13.258 4.900 1.00 0.48 N ATOM 0 H GLN A 20 1.845 -9.076 6.852 1.00 0.09 H new ATOM 0 HA GLN A 20 4.434 -9.814 7.936 1.00 0.10 H new ATOM 0 HB2 GLN A 20 3.412 -9.763 5.072 1.00 0.11 H new ATOM 0 HB3 GLN A 20 4.804 -10.640 5.675 1.00 0.11 H new ATOM 0 HG2 GLN A 20 3.231 -11.981 7.133 1.00 0.13 H new ATOM 0 HG3 GLN A 20 1.893 -11.187 6.327 1.00 0.13 H new ATOM 0 HE21 GLN A 20 1.094 -13.118 5.492 1.00 0.48 H new ATOM 0 HE22 GLN A 20 1.895 -13.964 4.164 1.00 0.48 H new ATOM 277 N ARG A 21 5.510 -7.603 7.575 1.00 0.10 N ATOM 278 CA ARG A 21 6.281 -6.406 7.299 1.00 0.12 C ATOM 279 C ARG A 21 7.608 -6.746 6.643 1.00 0.14 C ATOM 280 O ARG A 21 8.134 -5.973 5.841 1.00 0.16 O ATOM 281 CB ARG A 21 6.520 -5.680 8.605 1.00 0.13 C ATOM 282 CG ARG A 21 5.270 -5.573 9.448 1.00 0.16 C ATOM 283 CD ARG A 21 4.717 -4.163 9.420 1.00 0.33 C ATOM 284 NE ARG A 21 3.604 -3.971 10.349 1.00 0.40 N ATOM 285 CZ ARG A 21 2.626 -3.082 10.165 1.00 0.58 C ATOM 286 NH1 ARG A 21 2.557 -2.384 9.042 1.00 0.84 N1+ ATOM 287 NH2 ARG A 21 1.693 -2.908 11.093 1.00 0.62 N ATOM 0 H ARG A 21 5.686 -8.018 8.490 1.00 0.10 H new ATOM 0 HA ARG A 21 5.725 -5.773 6.608 1.00 0.12 H new ATOM 0 HB2 ARG A 21 7.292 -6.202 9.171 1.00 0.13 H new ATOM 0 HB3 ARG A 21 6.900 -4.680 8.396 1.00 0.13 H new ATOM 0 HG2 ARG A 21 4.518 -6.270 9.080 1.00 0.16 H new ATOM 0 HG3 ARG A 21 5.494 -5.860 10.476 1.00 0.16 H new ATOM 0 HD2 ARG A 21 5.514 -3.461 9.665 1.00 0.33 H new ATOM 0 HD3 ARG A 21 4.385 -3.928 8.409 1.00 0.33 H new ATOM 0 HE ARG A 21 3.573 -4.551 11.187 1.00 0.40 H new ATOM 0 HH11 ARG A 21 3.254 -2.524 8.311 1.00 0.84 H new ATOM 0 HH12 ARG A 21 1.807 -1.706 8.908 1.00 0.84 H new ATOM 0 HH21 ARG A 21 1.721 -3.456 11.953 1.00 0.62 H new ATOM 0 HH22 ARG A 21 0.948 -2.227 10.946 1.00 0.62 H new ATOM 301 N SER A 22 8.142 -7.911 6.972 1.00 0.18 N ATOM 302 CA SER A 22 9.418 -8.346 6.425 1.00 0.21 C ATOM 303 C SER A 22 9.261 -8.752 4.966 1.00 0.19 C ATOM 304 O SER A 22 10.239 -8.983 4.252 1.00 0.28 O ATOM 305 CB SER A 22 9.963 -9.513 7.237 1.00 0.28 C ATOM 306 OG SER A 22 10.043 -9.179 8.613 1.00 0.89 O ATOM 0 H SER A 22 7.711 -8.574 7.616 1.00 0.18 H new ATOM 0 HA SER A 22 10.122 -7.516 6.480 1.00 0.21 H new ATOM 0 HB2 SER A 22 9.320 -10.383 7.107 1.00 0.28 H new ATOM 0 HB3 SER A 22 10.951 -9.788 6.868 1.00 0.28 H new ATOM 0 HG SER A 22 10.394 -9.944 9.115 1.00 0.89 H new ATOM 312 N ALA A 23 8.013 -8.826 4.532 1.00 0.14 N ATOM 313 CA ALA A 23 7.690 -9.205 3.174 1.00 0.14 C ATOM 314 C ALA A 23 7.575 -7.976 2.278 1.00 0.13 C ATOM 315 O ALA A 23 7.363 -8.094 1.072 1.00 0.17 O ATOM 316 CB ALA A 23 6.395 -10.001 3.167 1.00 0.17 C ATOM 0 H ALA A 23 7.200 -8.625 5.113 1.00 0.14 H new ATOM 0 HA ALA A 23 8.494 -9.826 2.778 1.00 0.14 H new ATOM 0 HB1 ALA A 23 6.150 -10.288 2.144 1.00 0.17 H new ATOM 0 HB2 ALA A 23 6.515 -10.897 3.776 1.00 0.17 H new ATOM 0 HB3 ALA A 23 5.590 -9.390 3.576 1.00 0.17 H new ATOM 322 N SER A 24 7.734 -6.799 2.874 1.00 0.14 N ATOM 323 CA SER A 24 7.583 -5.545 2.150 1.00 0.15 C ATOM 324 C SER A 24 8.731 -5.330 1.174 1.00 0.15 C ATOM 325 O SER A 24 9.898 -5.560 1.499 1.00 0.26 O ATOM 326 CB SER A 24 7.493 -4.373 3.131 1.00 0.17 C ATOM 327 OG SER A 24 7.334 -3.139 2.452 1.00 0.21 O ATOM 0 H SER A 24 7.968 -6.689 3.861 1.00 0.14 H new ATOM 0 HA SER A 24 6.658 -5.598 1.575 1.00 0.15 H new ATOM 0 HB2 SER A 24 6.653 -4.528 3.808 1.00 0.17 H new ATOM 0 HB3 SER A 24 8.394 -4.339 3.743 1.00 0.17 H new ATOM 0 HG SER A 24 8.097 -2.557 2.648 1.00 0.21 H new ATOM 333 N ARG A 25 8.379 -4.908 -0.030 1.00 0.12 N ATOM 334 CA ARG A 25 9.343 -4.619 -1.065 1.00 0.12 C ATOM 335 C ARG A 25 10.049 -3.295 -0.841 1.00 0.13 C ATOM 336 O ARG A 25 11.095 -3.038 -1.438 1.00 0.18 O ATOM 337 CB ARG A 25 8.649 -4.608 -2.412 1.00 0.17 C ATOM 338 CG ARG A 25 8.787 -5.918 -3.154 1.00 0.27 C ATOM 339 CD ARG A 25 10.248 -6.252 -3.382 1.00 0.41 C ATOM 340 NE ARG A 25 10.853 -6.940 -2.236 1.00 1.10 N ATOM 341 CZ ARG A 25 12.130 -6.808 -1.868 1.00 1.31 C ATOM 342 NH1 ARG A 25 12.945 -6.007 -2.538 1.00 1.30 N1+ ATOM 343 NH2 ARG A 25 12.592 -7.479 -0.821 1.00 2.10 N ATOM 0 H ARG A 25 7.410 -4.757 -0.312 1.00 0.12 H new ATOM 0 HA ARG A 25 10.102 -5.401 -1.037 1.00 0.12 H new ATOM 0 HB2 ARG A 25 7.591 -4.387 -2.269 1.00 0.17 H new ATOM 0 HB3 ARG A 25 9.063 -3.805 -3.022 1.00 0.17 H new ATOM 0 HG2 ARG A 25 8.311 -6.716 -2.585 1.00 0.27 H new ATOM 0 HG3 ARG A 25 8.269 -5.856 -4.111 1.00 0.27 H new ATOM 0 HD2 ARG A 25 10.340 -6.880 -4.268 1.00 0.41 H new ATOM 0 HD3 ARG A 25 10.800 -5.334 -3.583 1.00 0.41 H new ATOM 0 HE ARG A 25 10.260 -7.560 -1.684 1.00 1.10 H new ATOM 0 HH11 ARG A 25 12.599 -5.484 -3.343 1.00 1.30 H new ATOM 0 HH12 ARG A 25 13.919 -5.913 -2.249 1.00 1.30 H new ATOM 0 HH21 ARG A 25 11.972 -8.096 -0.297 1.00 2.10 H new ATOM 0 HH22 ARG A 25 13.567 -7.378 -0.540 1.00 2.10 H new ATOM 357 N VAL A 26 9.480 -2.454 0.005 1.00 0.12 N ATOM 358 CA VAL A 26 10.049 -1.141 0.243 1.00 0.12 C ATOM 359 C VAL A 26 10.256 -0.931 1.737 1.00 0.13 C ATOM 360 O VAL A 26 9.550 -1.525 2.556 1.00 0.13 O ATOM 361 CB VAL A 26 9.157 -0.030 -0.359 1.00 0.12 C ATOM 362 CG1 VAL A 26 9.829 1.327 -0.248 1.00 0.11 C ATOM 363 CG2 VAL A 26 8.834 -0.338 -1.814 1.00 0.12 C ATOM 0 H VAL A 26 8.632 -2.655 0.534 1.00 0.12 H new ATOM 0 HA VAL A 26 11.017 -1.084 -0.254 1.00 0.12 H new ATOM 0 HB VAL A 26 8.228 0.001 0.210 1.00 0.12 H new ATOM 0 HG11 VAL A 26 9.181 2.090 -0.679 1.00 0.11 H new ATOM 0 HG12 VAL A 26 10.013 1.557 0.801 1.00 0.11 H new ATOM 0 HG13 VAL A 26 10.776 1.309 -0.787 1.00 0.11 H new ATOM 0 HG21 VAL A 26 8.206 0.453 -2.223 1.00 0.12 H new ATOM 0 HG22 VAL A 26 9.759 -0.399 -2.387 1.00 0.12 H new ATOM 0 HG23 VAL A 26 8.305 -1.289 -1.876 1.00 0.12 H new ATOM 373 N ALA A 27 11.247 -0.118 2.088 1.00 0.13 N ATOM 374 CA ALA A 27 11.640 0.054 3.477 1.00 0.13 C ATOM 375 C ALA A 27 10.619 0.826 4.291 1.00 0.12 C ATOM 376 O ALA A 27 10.162 1.891 3.911 1.00 0.11 O ATOM 377 CB ALA A 27 12.985 0.732 3.590 1.00 0.14 C ATOM 0 H ALA A 27 11.793 0.433 1.425 1.00 0.13 H new ATOM 0 HA ALA A 27 11.704 -0.953 3.890 1.00 0.13 H new ATOM 0 HB1 ALA A 27 13.248 0.845 4.642 1.00 0.14 H new ATOM 0 HB2 ALA A 27 13.741 0.127 3.090 1.00 0.14 H new ATOM 0 HB3 ALA A 27 12.938 1.714 3.120 1.00 0.14 H new ATOM 383 N TYR A 28 10.335 0.271 5.435 1.00 0.13 N ATOM 384 CA TYR A 28 9.422 0.787 6.428 1.00 0.13 C ATOM 385 C TYR A 28 9.909 2.037 7.140 1.00 0.13 C ATOM 386 O TYR A 28 9.854 2.091 8.370 1.00 0.16 O ATOM 387 CB TYR A 28 9.078 -0.291 7.424 1.00 0.15 C ATOM 388 CG TYR A 28 7.697 -0.838 7.216 1.00 0.12 C ATOM 389 CD1 TYR A 28 6.583 -0.153 7.664 1.00 0.13 C ATOM 390 CD2 TYR A 28 7.515 -2.055 6.577 1.00 0.14 C ATOM 391 CE1 TYR A 28 5.317 -0.666 7.478 1.00 0.14 C ATOM 392 CE2 TYR A 28 6.257 -2.576 6.386 1.00 0.14 C ATOM 393 CZ TYR A 28 5.136 -1.813 6.829 1.00 0.14 C ATOM 394 OH TYR A 28 3.904 -2.395 6.650 1.00 0.16 O ATOM 0 H TYR A 28 10.760 -0.611 5.722 1.00 0.13 H new ATOM 0 HA TYR A 28 8.529 1.094 5.883 1.00 0.13 H new ATOM 0 HB2 TYR A 28 9.803 -1.101 7.344 1.00 0.15 H new ATOM 0 HB3 TYR A 28 9.159 0.111 8.434 1.00 0.15 H new ATOM 0 HD1 TYR A 28 6.706 0.795 8.166 1.00 0.13 H new ATOM 0 HD2 TYR A 28 8.376 -2.603 6.223 1.00 0.14 H new ATOM 0 HE1 TYR A 28 4.462 -0.130 7.864 1.00 0.14 H new ATOM 0 HE2 TYR A 28 6.121 -3.537 5.913 1.00 0.14 H new ATOM 0 HH TYR A 28 3.322 -1.783 6.153 1.00 0.16 H new ATOM 404 N ASN A 29 10.422 3.019 6.410 1.00 0.13 N ATOM 405 CA ASN A 29 11.255 4.057 7.020 1.00 0.15 C ATOM 406 C ASN A 29 10.416 4.940 7.942 1.00 0.15 C ATOM 407 O ASN A 29 9.764 5.887 7.530 1.00 0.14 O ATOM 408 CB ASN A 29 11.937 4.937 5.933 1.00 0.15 C ATOM 409 CG ASN A 29 11.012 5.521 4.868 1.00 0.13 C ATOM 410 OD1 ASN A 29 11.470 5.976 3.825 1.00 0.13 O ATOM 411 ND2 ASN A 29 9.719 5.528 5.114 1.00 0.12 N ATOM 0 H ASN A 29 10.280 3.122 5.405 1.00 0.13 H new ATOM 0 HA ASN A 29 12.031 3.561 7.604 1.00 0.15 H new ATOM 0 HB2 ASN A 29 12.451 5.760 6.430 1.00 0.15 H new ATOM 0 HB3 ASN A 29 12.700 4.338 5.435 1.00 0.15 H new ATOM 0 HD21 ASN A 29 9.072 5.918 4.429 1.00 0.12 H new ATOM 0 HD22 ASN A 29 9.364 5.143 5.990 1.00 0.12 H new ATOM 418 N GLN A 30 10.452 4.615 9.226 1.00 0.18 N ATOM 419 CA GLN A 30 9.576 5.245 10.197 1.00 0.19 C ATOM 420 C GLN A 30 9.811 6.751 10.251 1.00 0.21 C ATOM 421 O GLN A 30 8.977 7.501 10.738 1.00 0.24 O ATOM 422 CB GLN A 30 9.760 4.625 11.579 1.00 0.23 C ATOM 423 CG GLN A 30 8.613 4.934 12.511 1.00 0.26 C ATOM 424 CD GLN A 30 7.305 4.361 12.031 1.00 0.26 C ATOM 425 OE1 GLN A 30 7.256 3.306 11.401 1.00 0.36 O ATOM 426 NE2 GLN A 30 6.241 5.080 12.302 1.00 0.29 N ATOM 0 H GLN A 30 11.082 3.915 9.619 1.00 0.18 H new ATOM 0 HA GLN A 30 8.548 5.073 9.878 1.00 0.19 H new ATOM 0 HB2 GLN A 30 9.860 3.544 11.478 1.00 0.23 H new ATOM 0 HB3 GLN A 30 10.688 4.992 12.017 1.00 0.23 H new ATOM 0 HG2 GLN A 30 8.837 4.537 13.501 1.00 0.26 H new ATOM 0 HG3 GLN A 30 8.515 6.015 12.615 1.00 0.26 H new ATOM 0 HE21 GLN A 30 6.333 5.949 12.828 1.00 0.29 H new ATOM 0 HE22 GLN A 30 5.322 4.770 11.986 1.00 0.29 H new ATOM 435 N SER A 31 10.934 7.182 9.711 1.00 0.20 N ATOM 436 CA SER A 31 11.249 8.594 9.617 1.00 0.21 C ATOM 437 C SER A 31 10.380 9.251 8.549 1.00 0.21 C ATOM 438 O SER A 31 9.807 10.315 8.780 1.00 0.30 O ATOM 439 CB SER A 31 12.733 8.783 9.289 1.00 0.23 C ATOM 440 OG SER A 31 13.094 10.154 9.284 1.00 1.11 O ATOM 0 H SER A 31 11.651 6.567 9.327 1.00 0.20 H new ATOM 0 HA SER A 31 11.043 9.068 10.577 1.00 0.21 H new ATOM 0 HB2 SER A 31 13.339 8.249 10.021 1.00 0.23 H new ATOM 0 HB3 SER A 31 12.950 8.345 8.315 1.00 0.23 H new ATOM 0 HG SER A 31 14.047 10.241 9.073 1.00 1.11 H new ATOM 446 N ALA A 32 10.246 8.589 7.398 1.00 0.15 N ATOM 447 CA ALA A 32 9.410 9.107 6.325 1.00 0.14 C ATOM 448 C ALA A 32 7.969 8.810 6.654 1.00 0.14 C ATOM 449 O ALA A 32 7.062 9.555 6.294 1.00 0.15 O ATOM 450 CB ALA A 32 9.778 8.505 4.973 1.00 0.12 C ATOM 0 H ALA A 32 10.703 7.701 7.190 1.00 0.15 H new ATOM 0 HA ALA A 32 9.569 10.182 6.247 1.00 0.14 H new ATOM 0 HB1 ALA A 32 9.129 8.920 4.201 1.00 0.12 H new ATOM 0 HB2 ALA A 32 10.816 8.742 4.740 1.00 0.12 H new ATOM 0 HB3 ALA A 32 9.652 7.423 5.010 1.00 0.12 H new ATOM 456 N ILE A 33 7.780 7.718 7.379 1.00 0.14 N ATOM 457 CA ILE A 33 6.464 7.305 7.818 1.00 0.16 C ATOM 458 C ILE A 33 5.906 8.317 8.798 1.00 0.19 C ATOM 459 O ILE A 33 4.745 8.703 8.728 1.00 0.22 O ATOM 460 CB ILE A 33 6.506 5.937 8.504 1.00 0.16 C ATOM 461 CG1 ILE A 33 6.893 4.845 7.509 1.00 0.14 C ATOM 462 CG2 ILE A 33 5.174 5.635 9.149 1.00 0.20 C ATOM 463 CD1 ILE A 33 7.049 3.477 8.141 1.00 0.15 C ATOM 0 H ILE A 33 8.534 7.098 7.676 1.00 0.14 H new ATOM 0 HA ILE A 33 5.829 7.238 6.934 1.00 0.16 H new ATOM 0 HB ILE A 33 7.267 5.962 9.284 1.00 0.16 H new ATOM 0 HG12 ILE A 33 6.134 4.791 6.728 1.00 0.14 H new ATOM 0 HG13 ILE A 33 7.830 5.121 7.025 1.00 0.14 H new ATOM 0 HG21 ILE A 33 5.217 4.659 9.633 1.00 0.20 H new ATOM 0 HG22 ILE A 33 4.948 6.400 9.892 1.00 0.20 H new ATOM 0 HG23 ILE A 33 4.394 5.628 8.387 1.00 0.20 H new ATOM 0 HD11 ILE A 33 7.324 2.752 7.375 1.00 0.15 H new ATOM 0 HD12 ILE A 33 7.828 3.515 8.902 1.00 0.15 H new ATOM 0 HD13 ILE A 33 6.107 3.179 8.601 1.00 0.15 H new ATOM 475 N ASP A 34 6.762 8.758 9.702 1.00 0.20 N ATOM 476 CA ASP A 34 6.385 9.737 10.696 1.00 0.24 C ATOM 477 C ASP A 34 6.366 11.111 10.054 1.00 0.25 C ATOM 478 O ASP A 34 5.835 12.080 10.595 1.00 0.29 O ATOM 479 CB ASP A 34 7.366 9.691 11.863 1.00 0.26 C ATOM 480 CG ASP A 34 7.149 10.808 12.860 1.00 0.78 C ATOM 481 OD1 ASP A 34 8.001 11.718 12.927 1.00 1.54 O ATOM 482 OD2 ASP A 34 6.125 10.786 13.577 1.00 1.41 O1- ATOM 0 H ASP A 34 7.732 8.448 9.765 1.00 0.20 H new ATOM 0 HA ASP A 34 5.390 9.516 11.082 1.00 0.24 H new ATOM 0 HB2 ASP A 34 7.271 8.732 12.373 1.00 0.26 H new ATOM 0 HB3 ASP A 34 8.384 9.748 11.478 1.00 0.26 H new ATOM 487 N ASP A 35 6.940 11.154 8.869 1.00 0.22 N ATOM 488 CA ASP A 35 6.973 12.346 8.047 1.00 0.24 C ATOM 489 C ASP A 35 5.713 12.404 7.190 1.00 0.24 C ATOM 490 O ASP A 35 5.665 13.100 6.179 1.00 0.25 O ATOM 491 CB ASP A 35 8.231 12.371 7.178 1.00 0.23 C ATOM 492 CG ASP A 35 8.546 13.748 6.629 1.00 0.29 C ATOM 493 OD1 ASP A 35 8.938 13.846 5.446 1.00 0.49 O ATOM 494 OD2 ASP A 35 8.359 14.741 7.356 1.00 0.48 O1- ATOM 0 H ASP A 35 7.403 10.351 8.444 1.00 0.22 H new ATOM 0 HA ASP A 35 7.003 13.225 8.691 1.00 0.24 H new ATOM 0 HB2 ASP A 35 9.078 12.018 7.766 1.00 0.23 H new ATOM 0 HB3 ASP A 35 8.106 11.675 6.348 1.00 0.23 H new ATOM 499 N SER A 36 4.723 11.592 7.579 1.00 0.25 N ATOM 500 CA SER A 36 3.438 11.451 6.878 1.00 0.27 C ATOM 501 C SER A 36 2.737 12.779 6.537 1.00 0.30 C ATOM 502 O SER A 36 1.681 12.775 5.906 1.00 0.37 O ATOM 503 CB SER A 36 2.498 10.556 7.691 1.00 0.35 C ATOM 504 OG SER A 36 2.617 9.201 7.294 1.00 1.47 O ATOM 0 H SER A 36 4.793 11.001 8.408 1.00 0.25 H new ATOM 0 HA SER A 36 3.676 10.994 5.918 1.00 0.27 H new ATOM 0 HB2 SER A 36 2.729 10.649 8.752 1.00 0.35 H new ATOM 0 HB3 SER A 36 1.468 10.888 7.558 1.00 0.35 H new ATOM 0 HG SER A 36 3.230 8.735 7.901 1.00 1.47 H new ATOM 510 N ASN A 37 3.306 13.905 6.941 1.00 0.29 N ATOM 511 CA ASN A 37 2.808 15.200 6.496 1.00 0.31 C ATOM 512 C ASN A 37 3.238 15.474 5.053 1.00 0.30 C ATOM 513 O ASN A 37 2.834 16.468 4.452 1.00 0.34 O ATOM 514 CB ASN A 37 3.290 16.331 7.419 1.00 0.34 C ATOM 515 CG ASN A 37 4.735 16.769 7.191 1.00 0.49 C ATOM 516 OD1 ASN A 37 5.063 17.942 7.372 1.00 0.97 O ATOM 517 ND2 ASN A 37 5.612 15.852 6.805 1.00 0.30 N ATOM 0 H ASN A 37 4.107 13.950 7.571 1.00 0.29 H new ATOM 0 HA ASN A 37 1.719 15.170 6.539 1.00 0.31 H new ATOM 0 HB2 ASN A 37 2.638 17.194 7.285 1.00 0.34 H new ATOM 0 HB3 ASN A 37 3.182 16.008 8.454 1.00 0.34 H new ATOM 0 HD21 ASN A 37 6.586 16.111 6.650 1.00 0.30 H new ATOM 0 HD22 ASN A 37 5.312 14.888 6.663 1.00 0.30 H new ATOM 524 N ASN A 38 4.076 14.592 4.512 1.00 0.26 N ATOM 525 CA ASN A 38 4.552 14.702 3.159 1.00 0.28 C ATOM 526 C ASN A 38 3.436 14.560 2.153 1.00 0.36 C ATOM 527 O ASN A 38 2.475 13.814 2.358 1.00 0.82 O ATOM 528 CB ASN A 38 5.568 13.611 2.897 1.00 0.21 C ATOM 529 CG ASN A 38 6.805 14.165 2.264 1.00 0.23 C ATOM 530 OD1 ASN A 38 6.900 14.297 1.045 1.00 0.25 O ATOM 531 ND2 ASN A 38 7.762 14.484 3.097 1.00 0.25 N ATOM 0 H ASN A 38 4.438 13.781 5.013 1.00 0.26 H new ATOM 0 HA ASN A 38 4.995 15.692 3.047 1.00 0.28 H new ATOM 0 HB2 ASN A 38 5.826 13.118 3.834 1.00 0.21 H new ATOM 0 HB3 ASN A 38 5.132 12.853 2.247 1.00 0.21 H new ATOM 0 HD21 ASN A 38 8.641 14.863 2.744 1.00 0.25 H new ATOM 0 HD22 ASN A 38 7.630 14.354 4.100 1.00 0.25 H new ATOM 538 N SER A 39 3.584 15.266 1.051 1.00 0.29 N ATOM 539 CA SER A 39 2.738 15.057 -0.098 1.00 0.31 C ATOM 540 C SER A 39 3.125 13.755 -0.774 1.00 0.21 C ATOM 541 O SER A 39 2.444 13.290 -1.684 1.00 0.21 O ATOM 542 CB SER A 39 2.876 16.221 -1.065 1.00 0.43 C ATOM 543 OG SER A 39 4.229 16.637 -1.156 1.00 1.39 O ATOM 0 H SER A 39 4.288 15.994 0.930 1.00 0.29 H new ATOM 0 HA SER A 39 1.697 14.998 0.220 1.00 0.31 H new ATOM 0 HB2 SER A 39 2.513 15.927 -2.050 1.00 0.43 H new ATOM 0 HB3 SER A 39 2.256 17.053 -0.732 1.00 0.43 H new ATOM 0 HG SER A 39 4.299 17.386 -1.784 1.00 1.39 H new ATOM 549 N ALA A 40 4.226 13.158 -0.303 1.00 0.15 N ATOM 550 CA ALA A 40 4.658 11.868 -0.780 1.00 0.12 C ATOM 551 C ALA A 40 3.652 10.806 -0.385 1.00 0.11 C ATOM 552 O ALA A 40 3.642 9.725 -0.929 1.00 0.14 O ATOM 553 CB ALA A 40 6.029 11.538 -0.225 1.00 0.10 C ATOM 0 H ALA A 40 4.828 13.563 0.413 1.00 0.15 H new ATOM 0 HA ALA A 40 4.725 11.895 -1.868 1.00 0.12 H new ATOM 0 HB1 ALA A 40 6.345 10.561 -0.592 1.00 0.10 H new ATOM 0 HB2 ALA A 40 6.744 12.295 -0.547 1.00 0.10 H new ATOM 0 HB3 ALA A 40 5.986 11.520 0.864 1.00 0.10 H new ATOM 559 N TRP A 41 2.794 11.135 0.563 1.00 0.10 N ATOM 560 CA TRP A 41 1.834 10.179 1.079 1.00 0.10 C ATOM 561 C TRP A 41 0.449 10.385 0.476 1.00 0.12 C ATOM 562 O TRP A 41 -0.468 9.589 0.700 1.00 0.15 O ATOM 563 CB TRP A 41 1.769 10.300 2.586 1.00 0.10 C ATOM 564 CG TRP A 41 3.056 9.953 3.264 1.00 0.10 C ATOM 565 CD1 TRP A 41 3.879 10.813 3.923 1.00 0.12 C ATOM 566 CD2 TRP A 41 3.687 8.666 3.332 1.00 0.09 C ATOM 567 NE1 TRP A 41 4.947 10.137 4.443 1.00 0.12 N ATOM 568 CE2 TRP A 41 4.860 8.822 4.086 1.00 0.10 C ATOM 569 CE3 TRP A 41 3.377 7.396 2.845 1.00 0.11 C ATOM 570 CZ2 TRP A 41 5.714 7.762 4.367 1.00 0.10 C ATOM 571 CZ3 TRP A 41 4.225 6.347 3.123 1.00 0.13 C ATOM 572 CH2 TRP A 41 5.383 6.536 3.882 1.00 0.12 C ATOM 0 H TRP A 41 2.743 12.059 0.992 1.00 0.10 H new ATOM 0 HA TRP A 41 2.165 9.179 0.799 1.00 0.10 H new ATOM 0 HB2 TRP A 41 1.491 11.320 2.850 1.00 0.10 H new ATOM 0 HB3 TRP A 41 0.981 9.648 2.962 1.00 0.10 H new ATOM 0 HD1 TRP A 41 3.713 11.876 4.021 1.00 0.12 H new ATOM 0 HE1 TRP A 41 5.690 10.549 5.007 1.00 0.12 H new ATOM 0 HE3 TRP A 41 2.484 7.238 2.258 1.00 0.11 H new ATOM 0 HZ2 TRP A 41 6.611 7.908 4.951 1.00 0.10 H new ATOM 0 HZ3 TRP A 41 3.991 5.362 2.748 1.00 0.13 H new ATOM 0 HH2 TRP A 41 6.026 5.693 4.087 1.00 0.12 H new ATOM 583 N ASP A 42 0.300 11.461 -0.270 1.00 0.11 N ATOM 584 CA ASP A 42 -0.934 11.729 -0.986 1.00 0.14 C ATOM 585 C ASP A 42 -0.874 11.067 -2.344 1.00 0.15 C ATOM 586 O ASP A 42 -0.119 11.482 -3.224 1.00 0.21 O ATOM 587 CB ASP A 42 -1.169 13.229 -1.144 1.00 0.21 C ATOM 588 CG ASP A 42 -2.352 13.533 -2.049 1.00 0.33 C ATOM 589 OD1 ASP A 42 -3.471 13.057 -1.756 1.00 0.50 O ATOM 590 OD2 ASP A 42 -2.170 14.258 -3.050 1.00 0.41 O1- ATOM 0 H ASP A 42 1.023 12.169 -0.397 1.00 0.11 H new ATOM 0 HA ASP A 42 -1.766 11.322 -0.411 1.00 0.14 H new ATOM 0 HB2 ASP A 42 -1.340 13.673 -0.164 1.00 0.21 H new ATOM 0 HB3 ASP A 42 -0.272 13.694 -1.553 1.00 0.21 H new ATOM 595 N PHE A 43 -1.664 10.015 -2.484 1.00 0.11 N ATOM 596 CA PHE A 43 -1.698 9.232 -3.709 1.00 0.10 C ATOM 597 C PHE A 43 -2.129 10.098 -4.899 1.00 0.12 C ATOM 598 O PHE A 43 -1.354 10.347 -5.822 1.00 0.14 O ATOM 599 CB PHE A 43 -2.729 8.105 -3.596 1.00 0.09 C ATOM 600 CG PHE A 43 -2.483 7.044 -2.577 1.00 0.08 C ATOM 601 CD1 PHE A 43 -2.259 7.412 -1.268 1.00 0.10 C ATOM 602 CD2 PHE A 43 -2.478 5.705 -2.905 1.00 0.07 C ATOM 603 CE1 PHE A 43 -2.041 6.469 -0.302 1.00 0.11 C ATOM 604 CE2 PHE A 43 -2.253 4.752 -1.937 1.00 0.09 C ATOM 605 CZ PHE A 43 -2.019 5.023 -0.756 1.00 0.06 C ATOM 0 H PHE A 43 -2.296 9.681 -1.757 1.00 0.11 H new ATOM 0 HA PHE A 43 -0.694 8.836 -3.860 1.00 0.10 H new ATOM 0 HB2 PHE A 43 -3.698 8.556 -3.384 1.00 0.09 H new ATOM 0 HB3 PHE A 43 -2.808 7.623 -4.570 1.00 0.09 H new ATOM 0 HD1 PHE A 43 -2.256 8.459 -1.002 1.00 0.10 H new ATOM 0 HD2 PHE A 43 -2.652 5.402 -3.927 1.00 0.07 H new ATOM 0 HE1 PHE A 43 -1.892 6.741 0.733 1.00 0.11 H new ATOM 0 HE2 PHE A 43 -2.283 3.712 -2.227 1.00 0.09 H new ATOM 0 HZ PHE A 43 -1.800 4.235 -0.051 1.00 0.06 H new ATOM 615 N ALA A 44 -3.374 10.583 -4.813 1.00 0.13 N ATOM 616 CA ALA A 44 -4.010 11.431 -5.830 1.00 0.16 C ATOM 617 C ALA A 44 -5.520 11.502 -5.572 1.00 0.18 C ATOM 618 O ALA A 44 -5.962 12.145 -4.624 1.00 0.24 O ATOM 619 CB ALA A 44 -3.759 10.927 -7.251 1.00 0.16 C ATOM 0 H ALA A 44 -3.981 10.392 -4.016 1.00 0.13 H new ATOM 0 HA ALA A 44 -3.564 12.422 -5.750 1.00 0.16 H new ATOM 0 HB1 ALA A 44 -4.250 11.589 -7.964 1.00 0.16 H new ATOM 0 HB2 ALA A 44 -2.687 10.913 -7.448 1.00 0.16 H new ATOM 0 HB3 ALA A 44 -4.160 9.919 -7.356 1.00 0.16 H new ATOM 625 N ASP A 45 -6.301 10.808 -6.405 1.00 0.17 N ATOM 626 CA ASP A 45 -7.754 10.720 -6.237 1.00 0.20 C ATOM 627 C ASP A 45 -8.262 9.353 -6.686 1.00 0.16 C ATOM 628 O ASP A 45 -8.228 9.033 -7.873 1.00 0.19 O ATOM 629 CB ASP A 45 -8.471 11.809 -7.030 1.00 0.26 C ATOM 630 CG ASP A 45 -8.512 13.144 -6.313 1.00 1.04 C ATOM 631 OD1 ASP A 45 -7.668 14.015 -6.611 1.00 1.82 O ATOM 632 OD2 ASP A 45 -9.402 13.336 -5.455 1.00 1.18 O1- ATOM 0 H ASP A 45 -5.946 10.294 -7.211 1.00 0.17 H new ATOM 0 HA ASP A 45 -7.969 10.859 -5.178 1.00 0.20 H new ATOM 0 HB2 ASP A 45 -7.973 11.936 -7.992 1.00 0.26 H new ATOM 0 HB3 ASP A 45 -9.491 11.485 -7.239 1.00 0.26 H new ATOM 637 N GLY A 46 -8.711 8.545 -5.725 1.00 0.17 N ATOM 638 CA GLY A 46 -9.184 7.190 -6.015 1.00 0.16 C ATOM 639 C GLY A 46 -8.118 6.334 -6.661 1.00 0.12 C ATOM 640 O GLY A 46 -8.399 5.290 -7.234 1.00 0.16 O ATOM 0 H GLY A 46 -8.757 8.805 -4.740 1.00 0.17 H new ATOM 0 HA2 GLY A 46 -9.514 6.718 -5.090 1.00 0.16 H new ATOM 0 HA3 GLY A 46 -10.051 7.244 -6.673 1.00 0.16 H new ATOM 644 N VAL A 47 -6.885 6.780 -6.524 1.00 0.08 N ATOM 645 CA VAL A 47 -5.724 6.099 -7.057 1.00 0.06 C ATOM 646 C VAL A 47 -5.493 4.829 -6.273 1.00 0.05 C ATOM 647 O VAL A 47 -5.181 3.784 -6.825 1.00 0.06 O ATOM 648 CB VAL A 47 -4.509 7.032 -6.969 1.00 0.08 C ATOM 649 CG1 VAL A 47 -4.689 7.970 -5.811 1.00 0.11 C ATOM 650 CG2 VAL A 47 -3.210 6.251 -6.858 1.00 0.09 C ATOM 0 H VAL A 47 -6.659 7.643 -6.029 1.00 0.08 H new ATOM 0 HA VAL A 47 -5.882 5.836 -8.103 1.00 0.06 H new ATOM 0 HB VAL A 47 -4.442 7.613 -7.889 1.00 0.08 H new ATOM 0 HG11 VAL A 47 -3.828 8.635 -5.744 1.00 0.11 H new ATOM 0 HG12 VAL A 47 -5.593 8.561 -5.958 1.00 0.11 H new ATOM 0 HG13 VAL A 47 -4.777 7.396 -4.888 1.00 0.11 H new ATOM 0 HG21 VAL A 47 -2.372 6.945 -6.798 1.00 0.09 H new ATOM 0 HG22 VAL A 47 -3.233 5.632 -5.961 1.00 0.09 H new ATOM 0 HG23 VAL A 47 -3.092 5.615 -7.735 1.00 0.09 H new ATOM 660 N LEU A 48 -5.703 4.932 -4.978 1.00 0.06 N ATOM 661 CA LEU A 48 -5.614 3.800 -4.097 1.00 0.06 C ATOM 662 C LEU A 48 -6.784 2.888 -4.316 1.00 0.08 C ATOM 663 O LEU A 48 -6.641 1.679 -4.422 1.00 0.09 O ATOM 664 CB LEU A 48 -5.605 4.303 -2.679 1.00 0.08 C ATOM 665 CG LEU A 48 -5.616 3.226 -1.611 1.00 0.08 C ATOM 666 CD1 LEU A 48 -4.608 2.139 -1.949 1.00 0.08 C ATOM 667 CD2 LEU A 48 -5.334 3.834 -0.254 1.00 0.10 C ATOM 0 H LEU A 48 -5.940 5.807 -4.511 1.00 0.06 H new ATOM 0 HA LEU A 48 -4.701 3.239 -4.297 1.00 0.06 H new ATOM 0 HB2 LEU A 48 -4.721 4.924 -2.537 1.00 0.08 H new ATOM 0 HB3 LEU A 48 -6.473 4.946 -2.533 1.00 0.08 H new ATOM 0 HG LEU A 48 -6.605 2.768 -1.577 1.00 0.08 H new ATOM 0 HD11 LEU A 48 -4.626 1.372 -1.174 1.00 0.08 H new ATOM 0 HD12 LEU A 48 -4.864 1.691 -2.909 1.00 0.08 H new ATOM 0 HD13 LEU A 48 -3.610 2.573 -2.006 1.00 0.08 H new ATOM 0 HD21 LEU A 48 -5.344 3.051 0.505 1.00 0.10 H new ATOM 0 HD22 LEU A 48 -4.355 4.314 -0.267 1.00 0.10 H new ATOM 0 HD23 LEU A 48 -6.099 4.575 -0.021 1.00 0.10 H new ATOM 679 N GLU A 49 -7.926 3.506 -4.440 1.00 0.09 N ATOM 680 CA GLU A 49 -9.178 2.814 -4.639 1.00 0.12 C ATOM 681 C GLU A 49 -9.155 2.075 -5.959 1.00 0.12 C ATOM 682 O GLU A 49 -9.942 1.177 -6.199 1.00 0.15 O ATOM 683 CB GLU A 49 -10.280 3.847 -4.620 1.00 0.17 C ATOM 684 CG GLU A 49 -10.488 4.455 -3.254 1.00 0.30 C ATOM 685 CD GLU A 49 -11.901 4.281 -2.761 1.00 0.99 C ATOM 686 OE1 GLU A 49 -12.670 5.249 -2.831 1.00 1.32 O ATOM 687 OE2 GLU A 49 -12.243 3.167 -2.314 1.00 1.49 O1- ATOM 0 H GLU A 49 -8.019 4.521 -4.406 1.00 0.09 H new ATOM 0 HA GLU A 49 -9.344 2.079 -3.852 1.00 0.12 H new ATOM 0 HB2 GLU A 49 -10.043 4.637 -5.332 1.00 0.17 H new ATOM 0 HB3 GLU A 49 -11.210 3.386 -4.953 1.00 0.17 H new ATOM 0 HG2 GLU A 49 -9.799 3.996 -2.545 1.00 0.30 H new ATOM 0 HG3 GLU A 49 -10.246 5.517 -3.291 1.00 0.30 H new ATOM 694 N GLN A 50 -8.217 2.474 -6.788 1.00 0.10 N ATOM 695 CA GLN A 50 -7.961 1.852 -8.060 1.00 0.11 C ATOM 696 C GLN A 50 -7.212 0.577 -7.873 1.00 0.10 C ATOM 697 O GLN A 50 -7.624 -0.494 -8.305 1.00 0.12 O ATOM 698 CB GLN A 50 -7.094 2.769 -8.879 1.00 0.11 C ATOM 699 CG GLN A 50 -7.872 3.571 -9.886 1.00 0.14 C ATOM 700 CD GLN A 50 -7.967 2.858 -11.222 1.00 0.21 C ATOM 701 OE1 GLN A 50 -8.088 3.497 -12.266 1.00 0.37 O ATOM 702 NE2 GLN A 50 -7.864 1.528 -11.210 1.00 0.20 N ATOM 0 H GLN A 50 -7.598 3.260 -6.588 1.00 0.10 H new ATOM 0 HA GLN A 50 -8.914 1.655 -8.552 1.00 0.11 H new ATOM 0 HB2 GLN A 50 -6.564 3.449 -8.213 1.00 0.11 H new ATOM 0 HB3 GLN A 50 -6.339 2.178 -9.398 1.00 0.11 H new ATOM 0 HG2 GLN A 50 -8.875 3.761 -9.503 1.00 0.14 H new ATOM 0 HG3 GLN A 50 -7.395 4.541 -10.025 1.00 0.14 H new ATOM 0 HE21 GLN A 50 -7.765 1.032 -10.324 1.00 0.20 H new ATOM 0 HE22 GLN A 50 -7.884 1.007 -12.087 1.00 0.20 H new ATOM 711 N ILE A 51 -6.091 0.736 -7.227 1.00 0.09 N ATOM 712 CA ILE A 51 -5.199 -0.346 -6.941 1.00 0.09 C ATOM 713 C ILE A 51 -5.916 -1.367 -6.099 1.00 0.11 C ATOM 714 O ILE A 51 -5.732 -2.562 -6.255 1.00 0.16 O ATOM 715 CB ILE A 51 -4.001 0.183 -6.166 1.00 0.08 C ATOM 716 CG1 ILE A 51 -3.461 1.428 -6.859 1.00 0.06 C ATOM 717 CG2 ILE A 51 -2.942 -0.895 -6.044 1.00 0.09 C ATOM 718 CD1 ILE A 51 -2.496 2.204 -6.012 1.00 0.06 C ATOM 0 H ILE A 51 -5.768 1.639 -6.879 1.00 0.09 H new ATOM 0 HA ILE A 51 -4.864 -0.802 -7.873 1.00 0.09 H new ATOM 0 HB ILE A 51 -4.305 0.459 -5.156 1.00 0.08 H new ATOM 0 HG12 ILE A 51 -2.967 1.135 -7.785 1.00 0.06 H new ATOM 0 HG13 ILE A 51 -4.295 2.074 -7.133 1.00 0.06 H new ATOM 0 HG21 ILE A 51 -2.089 -0.506 -5.488 1.00 0.09 H new ATOM 0 HG22 ILE A 51 -3.357 -1.755 -5.518 1.00 0.09 H new ATOM 0 HG23 ILE A 51 -2.618 -1.201 -7.039 1.00 0.09 H new ATOM 0 HD11 ILE A 51 -2.149 3.078 -6.563 1.00 0.06 H new ATOM 0 HD12 ILE A 51 -2.993 2.526 -5.097 1.00 0.06 H new ATOM 0 HD13 ILE A 51 -1.644 1.573 -5.759 1.00 0.06 H new ATOM 730 N LEU A 52 -6.751 -0.858 -5.220 1.00 0.09 N ATOM 731 CA LEU A 52 -7.564 -1.672 -4.344 1.00 0.10 C ATOM 732 C LEU A 52 -8.677 -2.346 -5.105 1.00 0.11 C ATOM 733 O LEU A 52 -8.957 -3.529 -4.906 1.00 0.13 O ATOM 734 CB LEU A 52 -8.146 -0.790 -3.269 1.00 0.10 C ATOM 735 CG LEU A 52 -7.145 -0.339 -2.240 1.00 0.09 C ATOM 736 CD1 LEU A 52 -7.747 0.753 -1.392 1.00 0.10 C ATOM 737 CD2 LEU A 52 -6.731 -1.522 -1.404 1.00 0.10 C ATOM 0 H LEU A 52 -6.886 0.145 -5.092 1.00 0.09 H new ATOM 0 HA LEU A 52 -6.940 -2.450 -3.903 1.00 0.10 H new ATOM 0 HB2 LEU A 52 -8.593 0.088 -3.736 1.00 0.10 H new ATOM 0 HB3 LEU A 52 -8.950 -1.328 -2.767 1.00 0.10 H new ATOM 0 HG LEU A 52 -6.258 0.066 -2.727 1.00 0.09 H new ATOM 0 HD11 LEU A 52 -7.020 1.078 -0.648 1.00 0.10 H new ATOM 0 HD12 LEU A 52 -8.020 1.597 -2.025 1.00 0.10 H new ATOM 0 HD13 LEU A 52 -8.637 0.374 -0.889 1.00 0.10 H new ATOM 0 HD21 LEU A 52 -6.005 -1.203 -0.656 1.00 0.10 H new ATOM 0 HD22 LEU A 52 -7.606 -1.940 -0.906 1.00 0.10 H new ATOM 0 HD23 LEU A 52 -6.282 -2.281 -2.045 1.00 0.10 H new ATOM 749 N ALA A 53 -9.300 -1.579 -5.982 1.00 0.12 N ATOM 750 CA ALA A 53 -10.336 -2.109 -6.855 1.00 0.14 C ATOM 751 C ALA A 53 -9.738 -3.248 -7.646 1.00 0.15 C ATOM 752 O ALA A 53 -10.348 -4.301 -7.846 1.00 0.18 O ATOM 753 CB ALA A 53 -10.854 -1.029 -7.790 1.00 0.16 C ATOM 0 H ALA A 53 -9.107 -0.586 -6.110 1.00 0.12 H new ATOM 0 HA ALA A 53 -11.180 -2.462 -6.262 1.00 0.14 H new ATOM 0 HB1 ALA A 53 -11.628 -1.446 -8.434 1.00 0.16 H new ATOM 0 HB2 ALA A 53 -11.272 -0.210 -7.204 1.00 0.16 H new ATOM 0 HB3 ALA A 53 -10.034 -0.655 -8.403 1.00 0.16 H new ATOM 759 N THR A 54 -8.507 -3.019 -8.045 1.00 0.15 N ATOM 760 CA THR A 54 -7.711 -3.989 -8.717 1.00 0.16 C ATOM 761 C THR A 54 -7.381 -5.150 -7.780 1.00 0.15 C ATOM 762 O THR A 54 -7.691 -6.286 -8.096 1.00 0.17 O ATOM 763 CB THR A 54 -6.446 -3.305 -9.258 1.00 0.18 C ATOM 764 OG1 THR A 54 -6.763 -2.604 -10.468 1.00 0.24 O ATOM 765 CG2 THR A 54 -5.305 -4.290 -9.501 1.00 0.24 C ATOM 0 H THR A 54 -8.032 -2.128 -7.902 1.00 0.15 H new ATOM 0 HA THR A 54 -8.262 -4.410 -9.558 1.00 0.16 H new ATOM 0 HB THR A 54 -6.100 -2.604 -8.499 1.00 0.18 H new ATOM 0 HG1 THR A 54 -7.150 -1.731 -10.248 1.00 0.24 H new ATOM 0 HG21 THR A 54 -4.436 -3.754 -9.883 1.00 0.24 H new ATOM 0 HG22 THR A 54 -5.044 -4.783 -8.564 1.00 0.24 H new ATOM 0 HG23 THR A 54 -5.619 -5.038 -10.230 1.00 0.24 H new ATOM 773 N SER A 55 -6.812 -4.849 -6.605 1.00 0.13 N ATOM 774 CA SER A 55 -6.426 -5.860 -5.626 1.00 0.13 C ATOM 775 C SER A 55 -7.522 -6.905 -5.432 1.00 0.11 C ATOM 776 O SER A 55 -7.265 -8.105 -5.481 1.00 0.13 O ATOM 777 CB SER A 55 -6.106 -5.192 -4.297 1.00 0.18 C ATOM 778 OG SER A 55 -5.056 -4.260 -4.438 1.00 0.90 O ATOM 0 H SER A 55 -6.608 -3.894 -6.311 1.00 0.13 H new ATOM 0 HA SER A 55 -5.541 -6.373 -6.004 1.00 0.13 H new ATOM 0 HB2 SER A 55 -6.995 -4.689 -3.916 1.00 0.18 H new ATOM 0 HB3 SER A 55 -5.829 -5.949 -3.563 1.00 0.18 H new ATOM 0 HG SER A 55 -4.211 -4.737 -4.571 1.00 0.90 H new ATOM 784 N ARG A 56 -8.747 -6.440 -5.234 1.00 0.10 N ATOM 785 CA ARG A 56 -9.889 -7.330 -5.054 1.00 0.10 C ATOM 786 C ARG A 56 -10.134 -8.159 -6.313 1.00 0.12 C ATOM 787 O ARG A 56 -10.310 -9.373 -6.243 1.00 0.17 O ATOM 788 CB ARG A 56 -11.131 -6.511 -4.732 1.00 0.11 C ATOM 789 CG ARG A 56 -10.953 -5.545 -3.590 1.00 0.14 C ATOM 790 CD ARG A 56 -11.897 -4.369 -3.747 1.00 0.17 C ATOM 791 NE ARG A 56 -13.288 -4.790 -3.921 1.00 1.28 N ATOM 792 CZ ARG A 56 -14.342 -3.985 -3.775 1.00 1.63 C ATOM 793 NH1 ARG A 56 -14.180 -2.718 -3.411 1.00 1.09 N1+ ATOM 794 NH2 ARG A 56 -15.563 -4.455 -3.992 1.00 2.73 N ATOM 0 H ARG A 56 -8.978 -5.447 -5.194 1.00 0.10 H new ATOM 0 HA ARG A 56 -9.672 -8.008 -4.229 1.00 0.10 H new ATOM 0 HB2 ARG A 56 -11.427 -5.955 -5.621 1.00 0.11 H new ATOM 0 HB3 ARG A 56 -11.949 -7.191 -4.494 1.00 0.11 H new ATOM 0 HG2 ARG A 56 -11.144 -6.050 -2.643 1.00 0.14 H new ATOM 0 HG3 ARG A 56 -9.922 -5.192 -3.560 1.00 0.14 H new ATOM 0 HD2 ARG A 56 -11.822 -3.726 -2.870 1.00 0.17 H new ATOM 0 HD3 ARG A 56 -11.590 -3.773 -4.606 1.00 0.17 H new ATOM 0 HE ARG A 56 -13.463 -5.763 -4.170 1.00 1.28 H new ATOM 0 HH11 ARG A 56 -13.243 -2.352 -3.240 1.00 1.09 H new ATOM 0 HH12 ARG A 56 -14.992 -2.111 -3.302 1.00 1.09 H new ATOM 0 HH21 ARG A 56 -15.693 -5.428 -4.269 1.00 2.73 H new ATOM 0 HH22 ARG A 56 -16.372 -3.844 -3.882 1.00 2.73 H new ATOM 808 N SER A 57 -10.131 -7.488 -7.460 1.00 0.13 N ATOM 809 CA SER A 57 -10.324 -8.135 -8.754 1.00 0.17 C ATOM 810 C SER A 57 -9.253 -9.197 -9.002 1.00 0.18 C ATOM 811 O SER A 57 -9.507 -10.241 -9.604 1.00 0.22 O ATOM 812 CB SER A 57 -10.275 -7.078 -9.855 1.00 0.22 C ATOM 813 OG SER A 57 -10.426 -7.654 -11.141 1.00 0.55 O ATOM 0 H SER A 57 -9.995 -6.479 -7.519 1.00 0.13 H new ATOM 0 HA SER A 57 -11.295 -8.630 -8.758 1.00 0.17 H new ATOM 0 HB2 SER A 57 -11.064 -6.344 -9.690 1.00 0.22 H new ATOM 0 HB3 SER A 57 -9.326 -6.544 -9.805 1.00 0.22 H new ATOM 0 HG SER A 57 -10.391 -6.949 -11.821 1.00 0.55 H new ATOM 819 N ARG A 58 -8.053 -8.905 -8.532 1.00 0.18 N ATOM 820 CA ARG A 58 -6.911 -9.795 -8.661 1.00 0.21 C ATOM 821 C ARG A 58 -7.073 -11.004 -7.763 1.00 0.18 C ATOM 822 O ARG A 58 -6.618 -12.104 -8.069 1.00 0.22 O ATOM 823 CB ARG A 58 -5.679 -9.031 -8.239 1.00 0.24 C ATOM 824 CG ARG A 58 -5.499 -7.743 -8.999 1.00 0.27 C ATOM 825 CD ARG A 58 -4.610 -7.920 -10.207 1.00 0.37 C ATOM 826 NE ARG A 58 -4.993 -7.041 -11.308 1.00 1.25 N ATOM 827 CZ ARG A 58 -4.141 -6.566 -12.215 1.00 1.56 C ATOM 828 NH1 ARG A 58 -2.849 -6.874 -12.148 1.00 1.28 N1+ ATOM 829 NH2 ARG A 58 -4.583 -5.790 -13.195 1.00 2.50 N ATOM 0 H ARG A 58 -7.841 -8.034 -8.045 1.00 0.18 H new ATOM 0 HA ARG A 58 -6.829 -10.138 -9.692 1.00 0.21 H new ATOM 0 HB2 ARG A 58 -5.741 -8.812 -7.173 1.00 0.24 H new ATOM 0 HB3 ARG A 58 -4.800 -9.659 -8.385 1.00 0.24 H new ATOM 0 HG2 ARG A 58 -6.473 -7.370 -9.317 1.00 0.27 H new ATOM 0 HG3 ARG A 58 -5.069 -6.990 -8.339 1.00 0.27 H new ATOM 0 HD2 ARG A 58 -3.576 -7.719 -9.927 1.00 0.37 H new ATOM 0 HD3 ARG A 58 -4.655 -8.957 -10.540 1.00 0.37 H new ATOM 0 HE ARG A 58 -5.974 -6.774 -11.388 1.00 1.25 H new ATOM 0 HH11 ARG A 58 -2.506 -7.477 -11.400 1.00 1.28 H new ATOM 0 HH12 ARG A 58 -2.201 -6.508 -12.845 1.00 1.28 H new ATOM 0 HH21 ARG A 58 -5.574 -5.557 -13.254 1.00 2.50 H new ATOM 0 HH22 ARG A 58 -3.932 -5.426 -13.890 1.00 2.50 H new ATOM 843 N GLY A 59 -7.745 -10.776 -6.655 1.00 0.14 N ATOM 844 CA GLY A 59 -7.941 -11.815 -5.668 1.00 0.15 C ATOM 845 C GLY A 59 -7.015 -11.637 -4.487 1.00 0.18 C ATOM 846 O GLY A 59 -6.766 -12.570 -3.727 1.00 0.24 O ATOM 0 H GLY A 59 -8.165 -9.878 -6.415 1.00 0.14 H new ATOM 0 HA2 GLY A 59 -8.976 -11.803 -5.326 1.00 0.15 H new ATOM 0 HA3 GLY A 59 -7.768 -12.790 -6.124 1.00 0.15 H new ATOM 850 N TYR A 60 -6.506 -10.421 -4.343 1.00 0.16 N ATOM 851 CA TYR A 60 -5.659 -10.067 -3.220 1.00 0.17 C ATOM 852 C TYR A 60 -6.524 -9.899 -1.981 1.00 0.15 C ATOM 853 O TYR A 60 -6.259 -10.485 -0.932 1.00 0.18 O ATOM 854 CB TYR A 60 -4.923 -8.762 -3.518 1.00 0.16 C ATOM 855 CG TYR A 60 -3.754 -8.895 -4.471 1.00 0.18 C ATOM 856 CD1 TYR A 60 -3.799 -8.289 -5.706 1.00 0.27 C ATOM 857 CD2 TYR A 60 -2.606 -9.599 -4.132 1.00 0.45 C ATOM 858 CE1 TYR A 60 -2.749 -8.365 -6.588 1.00 0.26 C ATOM 859 CE2 TYR A 60 -1.541 -9.689 -5.013 1.00 0.51 C ATOM 860 CZ TYR A 60 -1.619 -9.067 -6.242 1.00 0.28 C ATOM 861 OH TYR A 60 -0.566 -9.142 -7.124 1.00 0.35 O ATOM 0 H TYR A 60 -6.669 -9.658 -5.000 1.00 0.16 H new ATOM 0 HA TYR A 60 -4.925 -10.855 -3.051 1.00 0.17 H new ATOM 0 HB2 TYR A 60 -5.633 -8.048 -3.934 1.00 0.16 H new ATOM 0 HB3 TYR A 60 -4.562 -8.342 -2.579 1.00 0.16 H new ATOM 0 HD1 TYR A 60 -4.684 -7.739 -5.989 1.00 0.27 H new ATOM 0 HD2 TYR A 60 -2.543 -10.083 -3.169 1.00 0.45 H new ATOM 0 HE1 TYR A 60 -2.811 -7.876 -7.549 1.00 0.26 H new ATOM 0 HE2 TYR A 60 -0.655 -10.243 -4.740 1.00 0.51 H new ATOM 0 HH TYR A 60 0.156 -9.673 -6.727 1.00 0.35 H new ATOM 871 N ILE A 61 -7.582 -9.115 -2.138 1.00 0.12 N ATOM 872 CA ILE A 61 -8.473 -8.773 -1.053 1.00 0.12 C ATOM 873 C ILE A 61 -9.920 -8.774 -1.495 1.00 0.11 C ATOM 874 O ILE A 61 -10.260 -9.180 -2.605 1.00 0.11 O ATOM 875 CB ILE A 61 -8.187 -7.360 -0.567 1.00 0.10 C ATOM 876 CG1 ILE A 61 -8.016 -6.455 -1.787 1.00 0.09 C ATOM 877 CG2 ILE A 61 -6.960 -7.338 0.336 1.00 0.11 C ATOM 878 CD1 ILE A 61 -8.112 -4.986 -1.479 1.00 0.11 C ATOM 0 H ILE A 61 -7.843 -8.698 -3.032 1.00 0.12 H new ATOM 0 HA ILE A 61 -8.310 -9.518 -0.274 1.00 0.12 H new ATOM 0 HB ILE A 61 -9.020 -6.992 0.032 1.00 0.10 H new ATOM 0 HG12 ILE A 61 -7.047 -6.657 -2.243 1.00 0.09 H new ATOM 0 HG13 ILE A 61 -8.776 -6.711 -2.526 1.00 0.09 H new ATOM 0 HG21 ILE A 61 -6.774 -6.318 0.672 1.00 0.11 H new ATOM 0 HG22 ILE A 61 -7.133 -7.979 1.201 1.00 0.11 H new ATOM 0 HG23 ILE A 61 -6.094 -7.701 -0.218 1.00 0.11 H new ATOM 0 HD11 ILE A 61 -7.980 -4.412 -2.396 1.00 0.11 H new ATOM 0 HD12 ILE A 61 -9.091 -4.767 -1.052 1.00 0.11 H new ATOM 0 HD13 ILE A 61 -7.335 -4.712 -0.765 1.00 0.11 H new ATOM 890 N THR A 62 -10.742 -8.292 -0.593 1.00 0.12 N ATOM 891 CA THR A 62 -12.143 -8.051 -0.832 1.00 0.12 C ATOM 892 C THR A 62 -12.531 -6.682 -0.274 1.00 0.13 C ATOM 893 O THR A 62 -11.986 -6.269 0.745 1.00 0.13 O ATOM 894 CB THR A 62 -12.990 -9.152 -0.174 1.00 0.14 C ATOM 895 OG1 THR A 62 -13.201 -10.235 -1.084 1.00 0.16 O ATOM 896 CG2 THR A 62 -14.314 -8.616 0.331 1.00 0.16 C ATOM 0 H THR A 62 -10.445 -8.051 0.353 1.00 0.12 H new ATOM 0 HA THR A 62 -12.330 -8.065 -1.906 1.00 0.12 H new ATOM 0 HB THR A 62 -12.435 -9.521 0.688 1.00 0.14 H new ATOM 0 HG1 THR A 62 -13.740 -10.928 -0.649 1.00 0.16 H new ATOM 0 HG21 THR A 62 -14.883 -9.425 0.789 1.00 0.16 H new ATOM 0 HG22 THR A 62 -14.133 -7.836 1.070 1.00 0.16 H new ATOM 0 HG23 THR A 62 -14.880 -8.201 -0.503 1.00 0.16 H new ATOM 904 N GLY A 63 -13.448 -5.995 -0.956 1.00 0.15 N ATOM 905 CA GLY A 63 -13.985 -4.720 -0.490 1.00 0.17 C ATOM 906 C GLY A 63 -12.939 -3.798 0.101 1.00 0.17 C ATOM 907 O GLY A 63 -11.955 -3.450 -0.556 1.00 0.24 O ATOM 0 H GLY A 63 -13.838 -6.308 -1.845 1.00 0.15 H new ATOM 0 HA2 GLY A 63 -14.472 -4.215 -1.324 1.00 0.17 H new ATOM 0 HA3 GLY A 63 -14.753 -4.912 0.260 1.00 0.17 H new ATOM 911 N ASP A 64 -13.166 -3.407 1.345 1.00 0.14 N ATOM 912 CA ASP A 64 -12.197 -2.627 2.099 1.00 0.14 C ATOM 913 C ASP A 64 -11.561 -3.488 3.178 1.00 0.11 C ATOM 914 O ASP A 64 -10.982 -2.982 4.133 1.00 0.13 O ATOM 915 CB ASP A 64 -12.841 -1.405 2.740 1.00 0.19 C ATOM 916 CG ASP A 64 -13.061 -0.265 1.769 1.00 1.30 C ATOM 917 OD1 ASP A 64 -12.285 0.716 1.810 1.00 2.21 O ATOM 918 OD2 ASP A 64 -14.024 -0.331 0.977 1.00 1.57 O1- ATOM 0 H ASP A 64 -14.022 -3.620 1.858 1.00 0.14 H new ATOM 0 HA ASP A 64 -11.433 -2.285 1.401 1.00 0.14 H new ATOM 0 HB2 ASP A 64 -13.798 -1.693 3.174 1.00 0.19 H new ATOM 0 HB3 ASP A 64 -12.211 -1.059 3.559 1.00 0.19 H new ATOM 923 N GLN A 65 -11.673 -4.797 3.005 1.00 0.10 N ATOM 924 CA GLN A 65 -11.076 -5.775 3.900 1.00 0.10 C ATOM 925 C GLN A 65 -9.581 -5.870 3.676 1.00 0.08 C ATOM 926 O GLN A 65 -9.009 -6.940 3.725 1.00 0.09 O ATOM 927 CB GLN A 65 -11.700 -7.142 3.710 1.00 0.11 C ATOM 928 CG GLN A 65 -13.184 -7.084 3.451 1.00 0.16 C ATOM 929 CD GLN A 65 -14.005 -7.043 4.706 1.00 0.28 C ATOM 930 OE1 GLN A 65 -14.352 -8.076 5.279 1.00 0.66 O ATOM 931 NE2 GLN A 65 -14.342 -5.846 5.126 1.00 0.34 N ATOM 0 H GLN A 65 -12.188 -5.214 2.229 1.00 0.10 H new ATOM 0 HA GLN A 65 -11.265 -5.439 4.920 1.00 0.10 H new ATOM 0 HB2 GLN A 65 -11.211 -7.645 2.876 1.00 0.11 H new ATOM 0 HB3 GLN A 65 -11.516 -7.746 4.599 1.00 0.11 H new ATOM 0 HG2 GLN A 65 -13.407 -6.202 2.851 1.00 0.16 H new ATOM 0 HG3 GLN A 65 -13.477 -7.953 2.862 1.00 0.16 H new ATOM 0 HE21 GLN A 65 -14.029 -5.020 4.616 1.00 0.34 H new ATOM 0 HE22 GLN A 65 -14.917 -5.742 5.962 1.00 0.34 H new ATOM 940 N TYR A 66 -8.971 -4.773 3.346 1.00 0.07 N ATOM 941 CA TYR A 66 -7.553 -4.758 3.094 1.00 0.06 C ATOM 942 C TYR A 66 -6.852 -4.061 4.224 1.00 0.05 C ATOM 943 O TYR A 66 -7.480 -3.374 5.017 1.00 0.05 O ATOM 944 CB TYR A 66 -7.236 -4.034 1.801 1.00 0.07 C ATOM 945 CG TYR A 66 -7.631 -2.580 1.809 1.00 0.07 C ATOM 946 CD1 TYR A 66 -6.688 -1.587 2.030 1.00 0.08 C ATOM 947 CD2 TYR A 66 -8.942 -2.200 1.584 1.00 0.08 C ATOM 948 CE1 TYR A 66 -7.045 -0.255 2.020 1.00 0.09 C ATOM 949 CE2 TYR A 66 -9.310 -0.871 1.584 1.00 0.09 C ATOM 950 CZ TYR A 66 -8.361 0.094 1.801 1.00 0.09 C ATOM 951 OH TYR A 66 -8.727 1.416 1.772 1.00 0.11 O ATOM 0 H TYR A 66 -9.432 -3.869 3.243 1.00 0.07 H new ATOM 0 HA TYR A 66 -7.211 -5.790 3.012 1.00 0.06 H new ATOM 0 HB2 TYR A 66 -6.166 -4.110 1.605 1.00 0.07 H new ATOM 0 HB3 TYR A 66 -7.747 -4.536 0.979 1.00 0.07 H new ATOM 0 HD1 TYR A 66 -5.659 -1.861 2.213 1.00 0.08 H new ATOM 0 HD2 TYR A 66 -9.691 -2.958 1.405 1.00 0.08 H new ATOM 0 HE1 TYR A 66 -6.299 0.509 2.182 1.00 0.09 H new ATOM 0 HE2 TYR A 66 -10.339 -0.592 1.414 1.00 0.09 H new ATOM 0 HH TYR A 66 -7.932 1.973 1.635 1.00 0.11 H new ATOM 961 N ILE A 67 -5.558 -4.225 4.291 1.00 0.05 N ATOM 962 CA ILE A 67 -4.779 -3.525 5.268 1.00 0.05 C ATOM 963 C ILE A 67 -3.620 -2.840 4.596 1.00 0.05 C ATOM 964 O ILE A 67 -2.626 -3.449 4.258 1.00 0.06 O ATOM 965 CB ILE A 67 -4.252 -4.468 6.360 1.00 0.05 C ATOM 966 CG1 ILE A 67 -5.408 -5.062 7.151 1.00 0.06 C ATOM 967 CG2 ILE A 67 -3.280 -3.736 7.266 1.00 0.06 C ATOM 968 CD1 ILE A 67 -4.981 -6.099 8.150 1.00 0.07 C ATOM 0 H ILE A 67 -5.023 -4.840 3.678 1.00 0.05 H new ATOM 0 HA ILE A 67 -5.427 -2.788 5.743 1.00 0.05 H new ATOM 0 HB ILE A 67 -3.714 -5.290 5.887 1.00 0.05 H new ATOM 0 HG12 ILE A 67 -5.931 -4.260 7.673 1.00 0.06 H new ATOM 0 HG13 ILE A 67 -6.121 -5.509 6.458 1.00 0.06 H new ATOM 0 HG21 ILE A 67 -2.915 -4.417 8.035 1.00 0.06 H new ATOM 0 HG22 ILE A 67 -2.439 -3.370 6.677 1.00 0.06 H new ATOM 0 HG23 ILE A 67 -3.786 -2.894 7.738 1.00 0.06 H new ATOM 0 HD11 ILE A 67 -5.856 -6.479 8.677 1.00 0.07 H new ATOM 0 HD12 ILE A 67 -4.484 -6.920 7.633 1.00 0.07 H new ATOM 0 HD13 ILE A 67 -4.292 -5.652 8.866 1.00 0.07 H new ATOM 980 N LEU A 68 -3.759 -1.575 4.395 1.00 0.05 N ATOM 981 CA LEU A 68 -2.733 -0.810 3.746 1.00 0.06 C ATOM 982 C LEU A 68 -1.879 -0.142 4.816 1.00 0.07 C ATOM 983 O LEU A 68 -2.361 0.088 5.922 1.00 0.11 O ATOM 984 CB LEU A 68 -3.402 0.209 2.854 1.00 0.06 C ATOM 985 CG LEU A 68 -2.484 1.187 2.153 1.00 0.07 C ATOM 986 CD1 LEU A 68 -1.871 0.546 0.923 1.00 0.09 C ATOM 987 CD2 LEU A 68 -3.247 2.443 1.798 1.00 0.10 C ATOM 0 H LEU A 68 -4.580 -1.037 4.672 1.00 0.05 H new ATOM 0 HA LEU A 68 -2.086 -1.439 3.135 1.00 0.06 H new ATOM 0 HB2 LEU A 68 -3.978 -0.324 2.097 1.00 0.06 H new ATOM 0 HB3 LEU A 68 -4.113 0.776 3.455 1.00 0.06 H new ATOM 0 HG LEU A 68 -1.670 1.461 2.824 1.00 0.07 H new ATOM 0 HD11 LEU A 68 -1.213 1.261 0.429 1.00 0.09 H new ATOM 0 HD12 LEU A 68 -1.296 -0.332 1.218 1.00 0.09 H new ATOM 0 HD13 LEU A 68 -2.662 0.247 0.236 1.00 0.09 H new ATOM 0 HD21 LEU A 68 -2.581 3.143 1.294 1.00 0.10 H new ATOM 0 HD22 LEU A 68 -4.076 2.190 1.137 1.00 0.10 H new ATOM 0 HD23 LEU A 68 -3.635 2.902 2.707 1.00 0.10 H new ATOM 999 N GLU A 69 -0.623 0.136 4.519 1.00 0.07 N ATOM 1000 CA GLU A 69 0.257 0.764 5.498 1.00 0.08 C ATOM 1001 C GLU A 69 1.266 1.673 4.837 1.00 0.08 C ATOM 1002 O GLU A 69 1.728 1.413 3.726 1.00 0.09 O ATOM 1003 CB GLU A 69 0.988 -0.299 6.316 1.00 0.11 C ATOM 1004 CG GLU A 69 0.120 -0.956 7.369 1.00 0.17 C ATOM 1005 CD GLU A 69 0.057 -0.163 8.656 1.00 0.42 C ATOM 1006 OE1 GLU A 69 0.384 -0.736 9.719 1.00 0.93 O ATOM 1007 OE2 GLU A 69 -0.298 1.031 8.618 1.00 0.76 O1- ATOM 0 H GLU A 69 -0.188 -0.059 3.617 1.00 0.07 H new ATOM 0 HA GLU A 69 -0.367 1.367 6.157 1.00 0.08 H new ATOM 0 HB2 GLU A 69 1.370 -1.066 5.642 1.00 0.11 H new ATOM 0 HB3 GLU A 69 1.851 0.157 6.801 1.00 0.11 H new ATOM 0 HG2 GLU A 69 -0.889 -1.081 6.975 1.00 0.17 H new ATOM 0 HG3 GLU A 69 0.506 -1.953 7.581 1.00 0.17 H new ATOM 1014 N ARG A 70 1.583 2.760 5.522 1.00 0.10 N ATOM 1015 CA ARG A 70 2.652 3.641 5.089 1.00 0.10 C ATOM 1016 C ARG A 70 3.988 2.987 5.328 1.00 0.09 C ATOM 1017 O ARG A 70 4.230 2.403 6.386 1.00 0.10 O ATOM 1018 CB ARG A 70 2.617 4.976 5.824 1.00 0.14 C ATOM 1019 CG ARG A 70 1.249 5.609 5.876 1.00 0.40 C ATOM 1020 CD ARG A 70 0.550 5.347 7.202 1.00 0.30 C ATOM 1021 NE ARG A 70 -0.678 6.128 7.337 1.00 0.84 N ATOM 1022 CZ ARG A 70 -1.601 5.919 8.279 1.00 1.21 C ATOM 1023 NH1 ARG A 70 -1.430 4.967 9.192 1.00 1.48 N1+ ATOM 1024 NH2 ARG A 70 -2.697 6.666 8.305 1.00 1.74 N ATOM 0 H ARG A 70 1.115 3.052 6.380 1.00 0.10 H new ATOM 0 HA ARG A 70 2.508 3.828 4.025 1.00 0.10 H new ATOM 0 HB2 ARG A 70 2.977 4.829 6.842 1.00 0.14 H new ATOM 0 HB3 ARG A 70 3.307 5.665 5.338 1.00 0.14 H new ATOM 0 HG2 ARG A 70 1.341 6.684 5.721 1.00 0.40 H new ATOM 0 HG3 ARG A 70 0.638 5.220 5.061 1.00 0.40 H new ATOM 0 HD2 ARG A 70 0.316 4.286 7.285 1.00 0.30 H new ATOM 0 HD3 ARG A 70 1.226 5.589 8.022 1.00 0.30 H new ATOM 0 HE ARG A 70 -0.840 6.881 6.669 1.00 0.84 H new ATOM 0 HH11 ARG A 70 -0.589 4.390 9.176 1.00 1.48 H new ATOM 0 HH12 ARG A 70 -2.140 4.814 9.908 1.00 1.48 H new ATOM 0 HH21 ARG A 70 -2.833 7.397 7.607 1.00 1.74 H new ATOM 0 HH22 ARG A 70 -3.404 6.509 9.023 1.00 1.74 H new ATOM 1038 N VAL A 71 4.850 3.098 4.343 1.00 0.07 N ATOM 1039 CA VAL A 71 6.103 2.393 4.360 1.00 0.07 C ATOM 1040 C VAL A 71 7.279 3.317 4.142 1.00 0.07 C ATOM 1041 O VAL A 71 8.087 3.498 5.036 1.00 0.08 O ATOM 1042 CB VAL A 71 6.115 1.326 3.272 1.00 0.08 C ATOM 1043 CG1 VAL A 71 7.356 0.472 3.380 1.00 0.07 C ATOM 1044 CG2 VAL A 71 4.865 0.481 3.344 1.00 0.11 C ATOM 0 H VAL A 71 4.701 3.676 3.516 1.00 0.07 H new ATOM 0 HA VAL A 71 6.200 1.938 5.346 1.00 0.07 H new ATOM 0 HB VAL A 71 6.131 1.821 2.301 1.00 0.08 H new ATOM 0 HG11 VAL A 71 7.347 -0.284 2.595 1.00 0.07 H new ATOM 0 HG12 VAL A 71 8.240 1.100 3.269 1.00 0.07 H new ATOM 0 HG13 VAL A 71 7.378 -0.017 4.354 1.00 0.07 H new ATOM 0 HG21 VAL A 71 4.891 -0.275 2.560 1.00 0.11 H new ATOM 0 HG22 VAL A 71 4.811 -0.007 4.317 1.00 0.11 H new ATOM 0 HG23 VAL A 71 3.989 1.115 3.207 1.00 0.11 H new ATOM 1054 N ASN A 72 7.374 3.902 2.958 1.00 0.06 N ATOM 1055 CA ASN A 72 8.583 4.617 2.581 1.00 0.07 C ATOM 1056 C ASN A 72 8.280 5.816 1.710 1.00 0.07 C ATOM 1057 O ASN A 72 7.228 5.892 1.085 1.00 0.08 O ATOM 1058 CB ASN A 72 9.490 3.664 1.831 1.00 0.10 C ATOM 1059 CG ASN A 72 10.904 4.166 1.610 1.00 0.12 C ATOM 1060 OD1 ASN A 72 11.169 4.956 0.711 1.00 0.13 O ATOM 1061 ND2 ASN A 72 11.827 3.663 2.408 1.00 0.14 N ATOM 0 H ASN A 72 6.639 3.897 2.250 1.00 0.06 H new ATOM 0 HA ASN A 72 9.066 4.983 3.487 1.00 0.07 H new ATOM 0 HB2 ASN A 72 9.536 2.723 2.379 1.00 0.10 H new ATOM 0 HB3 ASN A 72 9.042 3.447 0.861 1.00 0.10 H new ATOM 0 HD21 ASN A 72 12.804 3.929 2.289 1.00 0.14 H new ATOM 0 HD22 ASN A 72 11.563 3.008 3.144 1.00 0.14 H new ATOM 1068 N ILE A 73 9.213 6.745 1.675 1.00 0.08 N ATOM 1069 CA ILE A 73 9.135 7.854 0.737 1.00 0.08 C ATOM 1070 C ILE A 73 10.350 7.839 -0.171 1.00 0.09 C ATOM 1071 O ILE A 73 11.473 8.077 0.269 1.00 0.11 O ATOM 1072 CB ILE A 73 9.027 9.240 1.418 1.00 0.08 C ATOM 1073 CG1 ILE A 73 7.688 9.403 2.129 1.00 0.08 C ATOM 1074 CG2 ILE A 73 9.189 10.344 0.386 1.00 0.09 C ATOM 1075 CD1 ILE A 73 7.558 10.719 2.865 1.00 0.10 C ATOM 0 H ILE A 73 10.033 6.758 2.282 1.00 0.08 H new ATOM 0 HA ILE A 73 8.216 7.710 0.168 1.00 0.08 H new ATOM 0 HB ILE A 73 9.824 9.310 2.159 1.00 0.08 H new ATOM 0 HG12 ILE A 73 6.884 9.323 1.398 1.00 0.08 H new ATOM 0 HG13 ILE A 73 7.558 8.584 2.837 1.00 0.08 H new ATOM 0 HG21 ILE A 73 9.111 11.314 0.876 1.00 0.09 H new ATOM 0 HG22 ILE A 73 10.165 10.256 -0.091 1.00 0.09 H new ATOM 0 HG23 ILE A 73 8.407 10.255 -0.368 1.00 0.09 H new ATOM 0 HD11 ILE A 73 6.582 10.771 3.349 1.00 0.10 H new ATOM 0 HD12 ILE A 73 8.341 10.793 3.619 1.00 0.10 H new ATOM 0 HD13 ILE A 73 7.656 11.543 2.158 1.00 0.10 H new ATOM 1087 N VAL A 74 10.122 7.536 -1.435 1.00 0.10 N ATOM 1088 CA VAL A 74 11.197 7.529 -2.417 1.00 0.13 C ATOM 1089 C VAL A 74 11.040 8.711 -3.349 1.00 0.15 C ATOM 1090 O VAL A 74 10.187 8.693 -4.236 1.00 0.15 O ATOM 1091 CB VAL A 74 11.228 6.233 -3.251 1.00 0.15 C ATOM 1092 CG1 VAL A 74 12.328 6.306 -4.301 1.00 0.18 C ATOM 1093 CG2 VAL A 74 11.428 5.020 -2.362 1.00 0.24 C ATOM 0 H VAL A 74 9.205 7.291 -1.808 1.00 0.10 H new ATOM 0 HA VAL A 74 12.135 7.592 -1.866 1.00 0.13 H new ATOM 0 HB VAL A 74 10.267 6.130 -3.755 1.00 0.15 H new ATOM 0 HG11 VAL A 74 12.338 5.384 -4.882 1.00 0.18 H new ATOM 0 HG12 VAL A 74 12.143 7.151 -4.964 1.00 0.18 H new ATOM 0 HG13 VAL A 74 13.292 6.435 -3.809 1.00 0.18 H new ATOM 0 HG21 VAL A 74 11.446 4.119 -2.975 1.00 0.24 H new ATOM 0 HG22 VAL A 74 12.373 5.113 -1.826 1.00 0.24 H new ATOM 0 HG23 VAL A 74 10.609 4.955 -1.645 1.00 0.24 H new ATOM 1103 N ASN A 75 11.827 9.756 -3.107 1.00 0.20 N ATOM 1104 CA ASN A 75 11.766 10.988 -3.898 1.00 0.25 C ATOM 1105 C ASN A 75 10.409 11.684 -3.710 1.00 0.20 C ATOM 1106 O ASN A 75 10.130 12.729 -4.290 1.00 0.25 O ATOM 1107 CB ASN A 75 12.003 10.619 -5.379 1.00 0.29 C ATOM 1108 CG ASN A 75 11.416 11.593 -6.387 1.00 0.33 C ATOM 1109 OD1 ASN A 75 12.112 12.465 -6.909 1.00 0.39 O ATOM 1110 ND2 ASN A 75 10.114 11.479 -6.629 1.00 0.31 N ATOM 0 H ASN A 75 12.523 9.776 -2.361 1.00 0.20 H new ATOM 0 HA ASN A 75 12.534 11.687 -3.567 1.00 0.25 H new ATOM 0 HB2 ASN A 75 13.077 10.544 -5.552 1.00 0.29 H new ATOM 0 HB3 ASN A 75 11.581 9.631 -5.563 1.00 0.29 H new ATOM 0 HD21 ASN A 75 9.655 12.128 -7.268 1.00 0.31 H new ATOM 0 HD22 ASN A 75 9.574 10.742 -6.176 1.00 0.31 H new ATOM 1117 N GLY A 76 9.617 11.169 -2.794 1.00 0.13 N ATOM 1118 CA GLY A 76 8.269 11.657 -2.650 1.00 0.10 C ATOM 1119 C GLY A 76 7.242 10.763 -3.325 1.00 0.09 C ATOM 1120 O GLY A 76 6.099 11.162 -3.497 1.00 0.11 O ATOM 0 H GLY A 76 9.880 10.424 -2.149 1.00 0.13 H new ATOM 0 HA2 GLY A 76 8.030 11.741 -1.590 1.00 0.10 H new ATOM 0 HA3 GLY A 76 8.204 12.660 -3.072 1.00 0.10 H new ATOM 1124 N ASN A 77 7.640 9.547 -3.693 1.00 0.09 N ATOM 1125 CA ASN A 77 6.732 8.594 -4.329 1.00 0.10 C ATOM 1126 C ASN A 77 6.061 7.710 -3.293 1.00 0.09 C ATOM 1127 O ASN A 77 5.849 6.532 -3.550 1.00 0.10 O ATOM 1128 CB ASN A 77 7.467 7.716 -5.344 1.00 0.14 C ATOM 1129 CG ASN A 77 7.666 8.393 -6.678 1.00 0.23 C ATOM 1130 OD1 ASN A 77 6.761 8.429 -7.510 1.00 0.38 O ATOM 1131 ND2 ASN A 77 8.868 8.886 -6.914 1.00 0.36 N ATOM 0 H ASN A 77 8.589 9.197 -3.561 1.00 0.09 H new ATOM 0 HA ASN A 77 5.972 9.175 -4.852 1.00 0.10 H new ATOM 0 HB2 ASN A 77 8.439 7.436 -4.937 1.00 0.14 H new ATOM 0 HB3 ASN A 77 6.905 6.794 -5.492 1.00 0.14 H new ATOM 0 HD21 ASN A 77 9.074 9.318 -7.815 1.00 0.36 H new ATOM 0 HD22 ASN A 77 9.590 8.835 -6.195 1.00 0.36 H new ATOM 1138 N GLY A 78 5.739 8.305 -2.135 1.00 0.07 N ATOM 1139 CA GLY A 78 5.311 7.563 -0.939 1.00 0.07 C ATOM 1140 C GLY A 78 4.703 6.204 -1.211 1.00 0.06 C ATOM 1141 O GLY A 78 3.638 6.084 -1.818 1.00 0.08 O ATOM 0 H GLY A 78 5.768 9.316 -2.001 1.00 0.07 H new ATOM 0 HA2 GLY A 78 6.172 7.434 -0.283 1.00 0.07 H new ATOM 0 HA3 GLY A 78 4.584 8.167 -0.396 1.00 0.07 H new ATOM 1145 N TYR A 79 5.394 5.188 -0.739 1.00 0.06 N ATOM 1146 CA TYR A 79 5.016 3.811 -0.989 1.00 0.05 C ATOM 1147 C TYR A 79 4.162 3.278 0.130 1.00 0.06 C ATOM 1148 O TYR A 79 4.435 3.493 1.317 1.00 0.06 O ATOM 1149 CB TYR A 79 6.250 2.926 -1.172 1.00 0.06 C ATOM 1150 CG TYR A 79 6.940 3.124 -2.503 1.00 0.07 C ATOM 1151 CD1 TYR A 79 6.951 2.111 -3.452 1.00 0.09 C ATOM 1152 CD2 TYR A 79 7.571 4.323 -2.818 1.00 0.11 C ATOM 1153 CE1 TYR A 79 7.564 2.278 -4.660 1.00 0.13 C ATOM 1154 CE2 TYR A 79 8.187 4.505 -4.034 1.00 0.15 C ATOM 1155 CZ TYR A 79 8.182 3.478 -4.958 1.00 0.15 C ATOM 1156 OH TYR A 79 8.799 3.647 -6.176 1.00 0.19 O ATOM 0 H TYR A 79 6.234 5.292 -0.171 1.00 0.06 H new ATOM 0 HA TYR A 79 4.436 3.791 -1.912 1.00 0.05 H new ATOM 0 HB2 TYR A 79 6.958 3.133 -0.370 1.00 0.06 H new ATOM 0 HB3 TYR A 79 5.956 1.881 -1.076 1.00 0.06 H new ATOM 0 HD1 TYR A 79 6.465 1.172 -3.230 1.00 0.09 H new ATOM 0 HD2 TYR A 79 7.577 5.125 -2.095 1.00 0.11 H new ATOM 0 HE1 TYR A 79 7.566 1.474 -5.381 1.00 0.13 H new ATOM 0 HE2 TYR A 79 8.671 5.443 -4.265 1.00 0.15 H new ATOM 0 HH TYR A 79 9.183 4.547 -6.226 1.00 0.19 H new ATOM 1166 N TYR A 80 3.129 2.588 -0.274 1.00 0.07 N ATOM 1167 CA TYR A 80 2.188 1.989 0.629 1.00 0.07 C ATOM 1168 C TYR A 80 2.102 0.519 0.341 1.00 0.09 C ATOM 1169 O TYR A 80 1.972 0.126 -0.808 1.00 0.13 O ATOM 1170 CB TYR A 80 0.816 2.606 0.432 1.00 0.07 C ATOM 1171 CG TYR A 80 0.649 3.968 1.032 1.00 0.07 C ATOM 1172 CD1 TYR A 80 1.150 5.073 0.373 1.00 0.09 C ATOM 1173 CD2 TYR A 80 0.022 4.149 2.259 1.00 0.09 C ATOM 1174 CE1 TYR A 80 1.036 6.335 0.914 1.00 0.11 C ATOM 1175 CE2 TYR A 80 -0.103 5.410 2.807 1.00 0.11 C ATOM 1176 CZ TYR A 80 0.274 6.473 2.155 1.00 0.11 C ATOM 1177 OH TYR A 80 0.302 7.761 2.669 1.00 0.16 O ATOM 0 H TYR A 80 2.916 2.425 -1.258 1.00 0.07 H new ATOM 0 HA TYR A 80 2.518 2.157 1.654 1.00 0.07 H new ATOM 0 HB2 TYR A 80 0.610 2.667 -0.637 1.00 0.07 H new ATOM 0 HB3 TYR A 80 0.068 1.940 0.863 1.00 0.07 H new ATOM 0 HD1 TYR A 80 1.639 4.946 -0.582 1.00 0.09 H new ATOM 0 HD2 TYR A 80 -0.372 3.294 2.789 1.00 0.09 H new ATOM 0 HE1 TYR A 80 1.492 7.191 0.439 1.00 0.11 H new ATOM 0 HE2 TYR A 80 -0.522 5.517 3.797 1.00 0.11 H new ATOM 0 HH TYR A 80 -0.074 8.384 2.012 1.00 0.16 H new ATOM 1187 N ASN A 81 2.164 -0.302 1.353 1.00 0.10 N ATOM 1188 CA ASN A 81 2.020 -1.721 1.107 1.00 0.14 C ATOM 1189 C ASN A 81 0.629 -2.180 1.480 1.00 0.08 C ATOM 1190 O ASN A 81 0.021 -1.684 2.427 1.00 0.11 O ATOM 1191 CB ASN A 81 3.107 -2.584 1.769 1.00 0.32 C ATOM 1192 CG ASN A 81 3.373 -2.275 3.225 1.00 0.60 C ATOM 1193 OD1 ASN A 81 2.522 -1.749 3.939 1.00 1.56 O ATOM 1194 ND2 ASN A 81 4.577 -2.606 3.676 1.00 0.33 N ATOM 0 H ASN A 81 2.308 -0.032 2.326 1.00 0.10 H new ATOM 0 HA ASN A 81 2.164 -1.867 0.036 1.00 0.14 H new ATOM 0 HB2 ASN A 81 2.820 -3.632 1.683 1.00 0.32 H new ATOM 0 HB3 ASN A 81 4.036 -2.461 1.212 1.00 0.32 H new ATOM 0 HD21 ASN A 81 4.825 -2.425 4.649 1.00 0.33 H new ATOM 0 HD22 ASN A 81 5.254 -3.041 3.050 1.00 0.33 H new ATOM 1201 N LEU A 82 0.125 -3.109 0.699 1.00 0.06 N ATOM 1202 CA LEU A 82 -1.223 -3.600 0.854 1.00 0.06 C ATOM 1203 C LEU A 82 -1.167 -4.972 1.482 1.00 0.06 C ATOM 1204 O LEU A 82 -0.381 -5.830 1.075 1.00 0.07 O ATOM 1205 CB LEU A 82 -1.908 -3.692 -0.510 1.00 0.08 C ATOM 1206 CG LEU A 82 -3.358 -3.203 -0.581 1.00 0.11 C ATOM 1207 CD1 LEU A 82 -4.187 -4.129 -1.458 1.00 0.19 C ATOM 1208 CD2 LEU A 82 -3.977 -3.084 0.802 1.00 0.08 C ATOM 0 H LEU A 82 0.642 -3.546 -0.064 1.00 0.06 H new ATOM 0 HA LEU A 82 -1.791 -2.918 1.487 1.00 0.06 H new ATOM 0 HB2 LEU A 82 -1.319 -3.119 -1.227 1.00 0.08 H new ATOM 0 HB3 LEU A 82 -1.882 -4.732 -0.835 1.00 0.08 H new ATOM 0 HG LEU A 82 -3.351 -2.208 -1.026 1.00 0.11 H new ATOM 0 HD11 LEU A 82 -5.215 -3.768 -1.498 1.00 0.19 H new ATOM 0 HD12 LEU A 82 -3.769 -4.148 -2.465 1.00 0.19 H new ATOM 0 HD13 LEU A 82 -4.172 -5.136 -1.040 1.00 0.19 H new ATOM 0 HD21 LEU A 82 -5.005 -2.735 0.711 1.00 0.08 H new ATOM 0 HD22 LEU A 82 -3.966 -4.058 1.290 1.00 0.08 H new ATOM 0 HD23 LEU A 82 -3.404 -2.374 1.397 1.00 0.08 H new ATOM 1220 N TYR A 83 -1.977 -5.148 2.487 1.00 0.06 N ATOM 1221 CA TYR A 83 -2.037 -6.375 3.235 1.00 0.06 C ATOM 1222 C TYR A 83 -3.440 -6.927 3.222 1.00 0.06 C ATOM 1223 O TYR A 83 -4.406 -6.222 2.938 1.00 0.05 O ATOM 1224 CB TYR A 83 -1.611 -6.111 4.677 1.00 0.06 C ATOM 1225 CG TYR A 83 -0.155 -5.772 4.822 1.00 0.09 C ATOM 1226 CD1 TYR A 83 0.829 -6.728 4.612 1.00 0.11 C ATOM 1227 CD2 TYR A 83 0.234 -4.497 5.171 1.00 0.11 C ATOM 1228 CE1 TYR A 83 2.164 -6.410 4.747 1.00 0.14 C ATOM 1229 CE2 TYR A 83 1.560 -4.174 5.309 1.00 0.15 C ATOM 1230 CZ TYR A 83 2.533 -5.165 5.079 1.00 0.16 C ATOM 1231 OH TYR A 83 3.850 -4.791 5.222 1.00 0.19 O ATOM 0 H TYR A 83 -2.625 -4.433 2.816 1.00 0.06 H new ATOM 0 HA TYR A 83 -1.366 -7.102 2.777 1.00 0.06 H new ATOM 0 HB2 TYR A 83 -2.208 -5.292 5.079 1.00 0.06 H new ATOM 0 HB3 TYR A 83 -1.832 -6.992 5.279 1.00 0.06 H new ATOM 0 HD1 TYR A 83 0.546 -7.734 4.339 1.00 0.11 H new ATOM 0 HD2 TYR A 83 -0.517 -3.740 5.339 1.00 0.11 H new ATOM 0 HE1 TYR A 83 2.916 -7.168 4.584 1.00 0.14 H new ATOM 0 HE2 TYR A 83 1.853 -3.173 5.590 1.00 0.15 H new ATOM 0 HH TYR A 83 3.899 -3.949 5.721 1.00 0.19 H new ATOM 1241 N LYS A 84 -3.529 -8.203 3.500 1.00 0.07 N ATOM 1242 CA LYS A 84 -4.793 -8.860 3.712 1.00 0.08 C ATOM 1243 C LYS A 84 -5.296 -8.525 5.105 1.00 0.08 C ATOM 1244 O LYS A 84 -4.524 -8.023 5.913 1.00 0.08 O ATOM 1245 CB LYS A 84 -4.592 -10.363 3.561 1.00 0.09 C ATOM 1246 CG LYS A 84 -4.274 -10.772 2.145 1.00 0.10 C ATOM 1247 CD LYS A 84 -4.082 -12.272 2.022 1.00 0.11 C ATOM 1248 CE LYS A 84 -4.138 -12.715 0.578 1.00 0.17 C ATOM 1249 NZ LYS A 84 -4.115 -14.194 0.441 1.00 0.57 N1+ ATOM 0 H LYS A 84 -2.721 -8.819 3.586 1.00 0.07 H new ATOM 0 HA LYS A 84 -5.530 -8.524 2.983 1.00 0.08 H new ATOM 0 HB2 LYS A 84 -3.783 -10.684 4.217 1.00 0.09 H new ATOM 0 HB3 LYS A 84 -5.493 -10.880 3.890 1.00 0.09 H new ATOM 0 HG2 LYS A 84 -5.081 -10.453 1.485 1.00 0.10 H new ATOM 0 HG3 LYS A 84 -3.370 -10.261 1.813 1.00 0.10 H new ATOM 0 HD2 LYS A 84 -3.122 -12.555 2.455 1.00 0.11 H new ATOM 0 HD3 LYS A 84 -4.854 -12.788 2.593 1.00 0.11 H new ATOM 0 HE2 LYS A 84 -5.044 -12.323 0.115 1.00 0.17 H new ATOM 0 HE3 LYS A 84 -3.293 -12.289 0.036 1.00 0.17 H new ATOM 0 HZ1 LYS A 84 -4.155 -14.450 -0.566 1.00 0.57 H new ATOM 0 HZ2 LYS A 84 -3.239 -14.568 0.859 1.00 0.57 H new ATOM 0 HZ3 LYS A 84 -4.935 -14.601 0.935 1.00 0.57 H new ATOM 1263 N PRO A 85 -6.572 -8.796 5.421 1.00 0.08 N ATOM 1264 CA PRO A 85 -7.103 -8.584 6.771 1.00 0.09 C ATOM 1265 C PRO A 85 -6.317 -9.367 7.806 1.00 0.10 C ATOM 1266 O PRO A 85 -6.368 -9.085 9.003 1.00 0.12 O ATOM 1267 CB PRO A 85 -8.526 -9.120 6.723 1.00 0.10 C ATOM 1268 CG PRO A 85 -8.872 -9.295 5.283 1.00 0.11 C ATOM 1269 CD PRO A 85 -7.588 -9.299 4.488 1.00 0.10 C ATOM 0 HA PRO A 85 -7.046 -7.532 7.052 1.00 0.09 H new ATOM 0 HB2 PRO A 85 -8.600 -10.068 7.256 1.00 0.10 H new ATOM 0 HB3 PRO A 85 -9.216 -8.428 7.205 1.00 0.10 H new ATOM 0 HG2 PRO A 85 -9.415 -10.228 5.133 1.00 0.11 H new ATOM 0 HG3 PRO A 85 -9.524 -8.489 4.948 1.00 0.11 H new ATOM 0 HD2 PRO A 85 -7.342 -10.301 4.137 1.00 0.10 H new ATOM 0 HD3 PRO A 85 -7.666 -8.663 3.606 1.00 0.10 H new ATOM 1277 N ASP A 86 -5.591 -10.353 7.321 1.00 0.11 N ATOM 1278 CA ASP A 86 -4.788 -11.206 8.167 1.00 0.13 C ATOM 1279 C ASP A 86 -3.406 -10.606 8.339 1.00 0.11 C ATOM 1280 O ASP A 86 -2.601 -11.077 9.135 1.00 0.16 O ATOM 1281 CB ASP A 86 -4.690 -12.589 7.548 1.00 0.20 C ATOM 1282 CG ASP A 86 -4.021 -13.613 8.442 1.00 1.25 C ATOM 1283 OD1 ASP A 86 -2.794 -13.804 8.313 1.00 1.85 O ATOM 1284 OD2 ASP A 86 -4.709 -14.210 9.298 1.00 1.93 O1- ATOM 0 H ASP A 86 -5.542 -10.584 6.329 1.00 0.11 H new ATOM 0 HA ASP A 86 -5.256 -11.290 9.148 1.00 0.13 H new ATOM 0 HB2 ASP A 86 -5.692 -12.937 7.299 1.00 0.20 H new ATOM 0 HB3 ASP A 86 -4.135 -12.520 6.612 1.00 0.20 H new ATOM 1289 N GLY A 87 -3.156 -9.538 7.592 1.00 0.09 N ATOM 1290 CA GLY A 87 -1.873 -8.880 7.624 1.00 0.10 C ATOM 1291 C GLY A 87 -0.937 -9.425 6.564 1.00 0.10 C ATOM 1292 O GLY A 87 0.209 -9.012 6.464 1.00 0.11 O ATOM 0 H GLY A 87 -3.833 -9.114 6.957 1.00 0.09 H new ATOM 0 HA2 GLY A 87 -2.009 -7.809 7.473 1.00 0.10 H new ATOM 0 HA3 GLY A 87 -1.423 -9.009 8.608 1.00 0.10 H new ATOM 1296 N THR A 88 -1.431 -10.343 5.750 1.00 0.10 N ATOM 1297 CA THR A 88 -0.609 -10.962 4.729 1.00 0.10 C ATOM 1298 C THR A 88 -0.222 -9.966 3.638 1.00 0.08 C ATOM 1299 O THR A 88 -1.087 -9.352 3.012 1.00 0.09 O ATOM 1300 CB THR A 88 -1.342 -12.158 4.111 1.00 0.13 C ATOM 1301 OG1 THR A 88 -1.364 -13.254 5.034 1.00 0.17 O ATOM 1302 CG2 THR A 88 -0.691 -12.567 2.806 1.00 0.13 C ATOM 0 H THR A 88 -2.395 -10.674 5.778 1.00 0.10 H new ATOM 0 HA THR A 88 0.307 -11.308 5.207 1.00 0.10 H new ATOM 0 HB THR A 88 -2.370 -11.865 3.897 1.00 0.13 H new ATOM 0 HG1 THR A 88 -1.836 -14.012 4.630 1.00 0.17 H new ATOM 0 HG21 THR A 88 -1.226 -13.417 2.383 1.00 0.13 H new ATOM 0 HG22 THR A 88 -0.725 -11.733 2.105 1.00 0.13 H new ATOM 0 HG23 THR A 88 0.347 -12.846 2.989 1.00 0.13 H new ATOM 1310 N TYR A 89 1.086 -9.789 3.447 1.00 0.08 N ATOM 1311 CA TYR A 89 1.609 -8.935 2.382 1.00 0.08 C ATOM 1312 C TYR A 89 1.096 -9.338 1.013 1.00 0.08 C ATOM 1313 O TYR A 89 1.160 -10.500 0.608 1.00 0.11 O ATOM 1314 CB TYR A 89 3.132 -8.981 2.396 1.00 0.09 C ATOM 1315 CG TYR A 89 3.788 -8.090 1.365 1.00 0.09 C ATOM 1316 CD1 TYR A 89 4.205 -8.599 0.142 1.00 0.11 C ATOM 1317 CD2 TYR A 89 3.984 -6.738 1.615 1.00 0.12 C ATOM 1318 CE1 TYR A 89 4.799 -7.785 -0.803 1.00 0.14 C ATOM 1319 CE2 TYR A 89 4.578 -5.919 0.676 1.00 0.15 C ATOM 1320 CZ TYR A 89 5.002 -6.457 -0.527 1.00 0.16 C ATOM 1321 OH TYR A 89 5.568 -5.628 -1.471 1.00 0.20 O ATOM 0 H TYR A 89 1.806 -10.229 4.020 1.00 0.08 H new ATOM 0 HA TYR A 89 1.259 -7.920 2.572 1.00 0.08 H new ATOM 0 HB2 TYR A 89 3.484 -8.692 3.386 1.00 0.09 H new ATOM 0 HB3 TYR A 89 3.455 -10.009 2.230 1.00 0.09 H new ATOM 0 HD1 TYR A 89 4.063 -9.648 -0.074 1.00 0.11 H new ATOM 0 HD2 TYR A 89 3.667 -6.321 2.559 1.00 0.12 H new ATOM 0 HE1 TYR A 89 5.102 -8.193 -1.756 1.00 0.14 H new ATOM 0 HE2 TYR A 89 4.711 -4.866 0.878 1.00 0.15 H new ATOM 0 HH TYR A 89 5.536 -4.701 -1.154 1.00 0.20 H new ATOM 1331 N LEU A 90 0.580 -8.341 0.326 1.00 0.07 N ATOM 1332 CA LEU A 90 0.108 -8.476 -1.033 1.00 0.07 C ATOM 1333 C LEU A 90 1.093 -7.819 -2.000 1.00 0.06 C ATOM 1334 O LEU A 90 1.644 -8.473 -2.886 1.00 0.08 O ATOM 1335 CB LEU A 90 -1.252 -7.808 -1.120 1.00 0.08 C ATOM 1336 CG LEU A 90 -2.311 -8.414 -0.203 1.00 0.09 C ATOM 1337 CD1 LEU A 90 -3.512 -7.499 -0.114 1.00 0.12 C ATOM 1338 CD2 LEU A 90 -2.724 -9.789 -0.696 1.00 0.12 C ATOM 0 H LEU A 90 0.476 -7.399 0.704 1.00 0.07 H new ATOM 0 HA LEU A 90 0.026 -9.528 -1.307 1.00 0.07 H new ATOM 0 HB2 LEU A 90 -1.141 -6.751 -0.878 1.00 0.08 H new ATOM 0 HB3 LEU A 90 -1.605 -7.863 -2.150 1.00 0.08 H new ATOM 0 HG LEU A 90 -1.883 -8.525 0.793 1.00 0.09 H new ATOM 0 HD11 LEU A 90 -4.260 -7.943 0.543 1.00 0.12 H new ATOM 0 HD12 LEU A 90 -3.205 -6.533 0.287 1.00 0.12 H new ATOM 0 HD13 LEU A 90 -3.938 -7.361 -1.108 1.00 0.12 H new ATOM 0 HD21 LEU A 90 -3.479 -10.203 -0.028 1.00 0.12 H new ATOM 0 HD22 LEU A 90 -3.135 -9.706 -1.702 1.00 0.12 H new ATOM 0 HD23 LEU A 90 -1.854 -10.446 -0.712 1.00 0.12 H new ATOM 1350 N PHE A 91 1.319 -6.521 -1.805 1.00 0.06 N ATOM 1351 CA PHE A 91 2.292 -5.767 -2.608 1.00 0.06 C ATOM 1352 C PHE A 91 2.619 -4.428 -1.976 1.00 0.05 C ATOM 1353 O PHE A 91 2.044 -4.050 -0.960 1.00 0.07 O ATOM 1354 CB PHE A 91 1.803 -5.508 -4.039 1.00 0.07 C ATOM 1355 CG PHE A 91 0.414 -4.955 -4.158 1.00 0.08 C ATOM 1356 CD1 PHE A 91 -0.638 -5.785 -4.496 1.00 0.12 C ATOM 1357 CD2 PHE A 91 0.159 -3.602 -3.955 1.00 0.08 C ATOM 1358 CE1 PHE A 91 -1.916 -5.285 -4.627 1.00 0.15 C ATOM 1359 CE2 PHE A 91 -1.111 -3.103 -4.083 1.00 0.10 C ATOM 1360 CZ PHE A 91 -2.151 -3.942 -4.419 1.00 0.13 C ATOM 0 H PHE A 91 0.842 -5.964 -1.096 1.00 0.06 H new ATOM 0 HA PHE A 91 3.183 -6.394 -2.643 1.00 0.06 H new ATOM 0 HB2 PHE A 91 2.493 -4.815 -4.520 1.00 0.07 H new ATOM 0 HB3 PHE A 91 1.851 -6.444 -4.596 1.00 0.07 H new ATOM 0 HD1 PHE A 91 -0.457 -6.837 -4.659 1.00 0.12 H new ATOM 0 HD2 PHE A 91 0.970 -2.938 -3.694 1.00 0.08 H new ATOM 0 HE1 PHE A 91 -2.731 -5.943 -4.892 1.00 0.15 H new ATOM 0 HE2 PHE A 91 -1.297 -2.052 -3.920 1.00 0.10 H new ATOM 0 HZ PHE A 91 -3.151 -3.548 -4.520 1.00 0.13 H new ATOM 1370 N THR A 92 3.551 -3.727 -2.601 1.00 0.05 N ATOM 1371 CA THR A 92 3.870 -2.359 -2.248 1.00 0.05 C ATOM 1372 C THR A 92 3.541 -1.468 -3.423 1.00 0.05 C ATOM 1373 O THR A 92 4.027 -1.679 -4.524 1.00 0.09 O ATOM 1374 CB THR A 92 5.347 -2.171 -1.879 1.00 0.08 C ATOM 1375 OG1 THR A 92 5.682 -2.969 -0.737 1.00 0.14 O ATOM 1376 CG2 THR A 92 5.628 -0.702 -1.604 1.00 0.09 C ATOM 0 H THR A 92 4.109 -4.096 -3.371 1.00 0.05 H new ATOM 0 HA THR A 92 3.280 -2.098 -1.370 1.00 0.05 H new ATOM 0 HB THR A 92 5.965 -2.496 -2.716 1.00 0.08 H new ATOM 0 HG1 THR A 92 6.628 -2.840 -0.514 1.00 0.14 H new ATOM 0 HG21 THR A 92 6.679 -0.575 -1.343 1.00 0.09 H new ATOM 0 HG22 THR A 92 5.402 -0.115 -2.495 1.00 0.09 H new ATOM 0 HG23 THR A 92 5.005 -0.361 -0.777 1.00 0.09 H new ATOM 1384 N LEU A 93 2.714 -0.485 -3.193 1.00 0.05 N ATOM 1385 CA LEU A 93 2.242 0.354 -4.255 1.00 0.05 C ATOM 1386 C LEU A 93 2.825 1.741 -4.123 1.00 0.06 C ATOM 1387 O LEU A 93 3.352 2.124 -3.076 1.00 0.06 O ATOM 1388 CB LEU A 93 0.730 0.395 -4.220 1.00 0.05 C ATOM 1389 CG LEU A 93 0.146 1.199 -3.073 1.00 0.05 C ATOM 1390 CD1 LEU A 93 -0.226 2.609 -3.522 1.00 0.06 C ATOM 1391 CD2 LEU A 93 -1.045 0.464 -2.503 1.00 0.06 C ATOM 0 H LEU A 93 2.352 -0.246 -2.270 1.00 0.05 H new ATOM 0 HA LEU A 93 2.562 -0.052 -5.215 1.00 0.05 H new ATOM 0 HB2 LEU A 93 0.369 0.813 -5.160 1.00 0.05 H new ATOM 0 HB3 LEU A 93 0.353 -0.626 -4.159 1.00 0.05 H new ATOM 0 HG LEU A 93 0.898 1.306 -2.291 1.00 0.05 H new ATOM 0 HD11 LEU A 93 -0.642 3.161 -2.679 1.00 0.06 H new ATOM 0 HD12 LEU A 93 0.664 3.121 -3.888 1.00 0.06 H new ATOM 0 HD13 LEU A 93 -0.966 2.553 -4.320 1.00 0.06 H new ATOM 0 HD21 LEU A 93 -1.467 1.039 -1.679 1.00 0.06 H new ATOM 0 HD22 LEU A 93 -1.799 0.336 -3.279 1.00 0.06 H new ATOM 0 HD23 LEU A 93 -0.729 -0.514 -2.139 1.00 0.06 H new ATOM 1403 N ASN A 94 2.718 2.476 -5.194 1.00 0.06 N ATOM 1404 CA ASN A 94 3.147 3.851 -5.240 1.00 0.08 C ATOM 1405 C ASN A 94 1.901 4.699 -5.174 1.00 0.09 C ATOM 1406 O ASN A 94 0.981 4.489 -5.947 1.00 0.15 O ATOM 1407 CB ASN A 94 3.877 4.121 -6.556 1.00 0.09 C ATOM 1408 CG ASN A 94 4.607 5.454 -6.577 1.00 0.19 C ATOM 1409 OD1 ASN A 94 4.175 6.427 -5.965 1.00 1.15 O ATOM 1410 ND2 ASN A 94 5.719 5.508 -7.292 1.00 0.87 N ATOM 0 H ASN A 94 2.326 2.136 -6.072 1.00 0.06 H new ATOM 0 HA ASN A 94 3.825 4.077 -4.417 1.00 0.08 H new ATOM 0 HB2 ASN A 94 4.593 3.320 -6.737 1.00 0.09 H new ATOM 0 HB3 ASN A 94 3.157 4.096 -7.374 1.00 0.09 H new ATOM 0 HD21 ASN A 94 6.248 6.379 -7.348 1.00 0.87 H new ATOM 0 HD22 ASN A 94 6.048 4.679 -7.787 1.00 0.87 H new ATOM 1417 N CYS A 95 1.842 5.626 -4.251 1.00 0.07 N ATOM 1418 CA CYS A 95 0.677 6.465 -4.129 1.00 0.07 C ATOM 1419 C CYS A 95 0.688 7.486 -5.249 1.00 0.08 C ATOM 1420 O CYS A 95 -0.335 7.769 -5.867 1.00 0.10 O ATOM 1421 CB CYS A 95 0.684 7.168 -2.775 1.00 0.09 C ATOM 1422 SG CYS A 95 1.833 8.550 -2.654 1.00 0.18 S ATOM 0 H CYS A 95 2.583 5.818 -3.577 1.00 0.07 H new ATOM 0 HA CYS A 95 -0.225 5.858 -4.199 1.00 0.07 H new ATOM 0 HB2 CYS A 95 -0.322 7.529 -2.563 1.00 0.09 H new ATOM 0 HB3 CYS A 95 0.930 6.439 -2.003 1.00 0.09 H new ATOM 0 HG CYS A 95 2.444 8.507 -1.508 1.00 0.18 H new ATOM 1428 N LYS A 96 1.881 7.973 -5.546 1.00 0.09 N ATOM 1429 CA LYS A 96 2.061 9.086 -6.451 1.00 0.10 C ATOM 1430 C LYS A 96 1.814 8.682 -7.886 1.00 0.11 C ATOM 1431 O LYS A 96 1.496 9.515 -8.734 1.00 0.17 O ATOM 1432 CB LYS A 96 3.460 9.663 -6.274 1.00 0.10 C ATOM 1433 CG LYS A 96 3.573 10.522 -5.051 1.00 0.11 C ATOM 1434 CD LYS A 96 3.029 11.906 -5.297 1.00 0.18 C ATOM 1435 CE LYS A 96 3.741 12.893 -4.411 1.00 0.22 C ATOM 1436 NZ LYS A 96 3.349 14.295 -4.709 1.00 0.31 N1+ ATOM 0 H LYS A 96 2.751 7.604 -5.163 1.00 0.09 H new ATOM 0 HA LYS A 96 1.326 9.854 -6.209 1.00 0.10 H new ATOM 0 HB2 LYS A 96 4.181 8.848 -6.210 1.00 0.10 H new ATOM 0 HB3 LYS A 96 3.721 10.251 -7.153 1.00 0.10 H new ATOM 0 HG2 LYS A 96 3.031 10.058 -4.227 1.00 0.11 H new ATOM 0 HG3 LYS A 96 4.618 10.589 -4.747 1.00 0.11 H new ATOM 0 HD2 LYS A 96 3.162 12.179 -6.344 1.00 0.18 H new ATOM 0 HD3 LYS A 96 1.958 11.928 -5.096 1.00 0.18 H new ATOM 0 HE2 LYS A 96 3.519 12.669 -3.368 1.00 0.22 H new ATOM 0 HE3 LYS A 96 4.818 12.783 -4.539 1.00 0.22 H new ATOM 0 HZ1 LYS A 96 3.863 14.941 -4.076 1.00 0.31 H new ATOM 0 HZ2 LYS A 96 3.584 14.519 -5.697 1.00 0.31 H new ATOM 0 HZ3 LYS A 96 2.326 14.408 -4.562 1.00 0.31 H new ATOM 1450 N THR A 97 1.940 7.399 -8.158 1.00 0.11 N ATOM 1451 CA THR A 97 1.724 6.897 -9.496 1.00 0.11 C ATOM 1452 C THR A 97 0.588 5.885 -9.518 1.00 0.11 C ATOM 1453 O THR A 97 -0.025 5.638 -10.557 1.00 0.12 O ATOM 1454 CB THR A 97 3.007 6.256 -10.038 1.00 0.12 C ATOM 1455 OG1 THR A 97 3.214 4.974 -9.435 1.00 0.11 O ATOM 1456 CG2 THR A 97 4.199 7.147 -9.730 1.00 0.15 C ATOM 0 H THR A 97 2.190 6.688 -7.471 1.00 0.11 H new ATOM 0 HA THR A 97 1.450 7.738 -10.133 1.00 0.11 H new ATOM 0 HB THR A 97 2.905 6.136 -11.117 1.00 0.12 H new ATOM 0 HG1 THR A 97 4.089 4.623 -9.704 1.00 0.11 H new ATOM 0 HG21 THR A 97 5.108 6.686 -10.118 1.00 0.15 H new ATOM 0 HG22 THR A 97 4.057 8.120 -10.200 1.00 0.15 H new ATOM 0 HG23 THR A 97 4.289 7.275 -8.651 1.00 0.15 H new ATOM 1464 N GLY A 98 0.311 5.300 -8.354 1.00 0.10 N ATOM 1465 CA GLY A 98 -0.728 4.307 -8.249 1.00 0.10 C ATOM 1466 C GLY A 98 -0.273 2.967 -8.784 1.00 0.10 C ATOM 1467 O GLY A 98 -1.081 2.064 -8.994 1.00 0.13 O ATOM 0 H GLY A 98 0.796 5.503 -7.480 1.00 0.10 H new ATOM 0 HA2 GLY A 98 -1.027 4.201 -7.206 1.00 0.10 H new ATOM 0 HA3 GLY A 98 -1.608 4.640 -8.800 1.00 0.10 H new ATOM 1471 N TYR A 99 1.031 2.845 -9.012 1.00 0.10 N ATOM 1472 CA TYR A 99 1.622 1.599 -9.443 1.00 0.12 C ATOM 1473 C TYR A 99 1.708 0.659 -8.256 1.00 0.09 C ATOM 1474 O TYR A 99 1.560 1.090 -7.118 1.00 0.09 O ATOM 1475 CB TYR A 99 3.020 1.861 -9.996 1.00 0.18 C ATOM 1476 CG TYR A 99 3.404 0.930 -11.117 1.00 0.33 C ATOM 1477 CD1 TYR A 99 3.017 1.204 -12.417 1.00 0.43 C ATOM 1478 CD2 TYR A 99 4.145 -0.216 -10.879 1.00 0.48 C ATOM 1479 CE1 TYR A 99 3.361 0.362 -13.458 1.00 0.60 C ATOM 1480 CE2 TYR A 99 4.493 -1.067 -11.910 1.00 0.64 C ATOM 1481 CZ TYR A 99 4.100 -0.775 -13.198 1.00 0.69 C ATOM 1482 OH TYR A 99 4.453 -1.618 -14.230 1.00 0.85 O ATOM 0 H TYR A 99 1.699 3.608 -8.902 1.00 0.10 H new ATOM 0 HA TYR A 99 1.009 1.149 -10.224 1.00 0.12 H new ATOM 0 HB2 TYR A 99 3.075 2.889 -10.353 1.00 0.18 H new ATOM 0 HB3 TYR A 99 3.746 1.765 -9.189 1.00 0.18 H new ATOM 0 HD1 TYR A 99 2.436 2.091 -12.622 1.00 0.43 H new ATOM 0 HD2 TYR A 99 4.456 -0.448 -9.871 1.00 0.48 H new ATOM 0 HE1 TYR A 99 3.054 0.592 -14.468 1.00 0.60 H new ATOM 0 HE2 TYR A 99 5.070 -1.957 -11.707 1.00 0.64 H new ATOM 0 HH TYR A 99 4.972 -2.370 -13.875 1.00 0.85 H new ATOM 1492 N PHE A 100 1.944 -0.609 -8.509 1.00 0.10 N ATOM 1493 CA PHE A 100 2.129 -1.561 -7.433 1.00 0.09 C ATOM 1494 C PHE A 100 3.148 -2.624 -7.792 1.00 0.10 C ATOM 1495 O PHE A 100 3.178 -3.143 -8.908 1.00 0.13 O ATOM 1496 CB PHE A 100 0.801 -2.177 -6.989 1.00 0.10 C ATOM 1497 CG PHE A 100 -0.051 -2.708 -8.105 1.00 0.13 C ATOM 1498 CD1 PHE A 100 -0.929 -1.871 -8.771 1.00 0.13 C ATOM 1499 CD2 PHE A 100 0.016 -4.038 -8.476 1.00 0.17 C ATOM 1500 CE1 PHE A 100 -1.726 -2.351 -9.792 1.00 0.16 C ATOM 1501 CE2 PHE A 100 -0.777 -4.526 -9.498 1.00 0.20 C ATOM 1502 CZ PHE A 100 -1.649 -3.681 -10.157 1.00 0.20 C ATOM 0 H PHE A 100 2.012 -1.005 -9.446 1.00 0.10 H new ATOM 0 HA PHE A 100 2.528 -1.009 -6.582 1.00 0.09 H new ATOM 0 HB2 PHE A 100 1.008 -2.988 -6.291 1.00 0.10 H new ATOM 0 HB3 PHE A 100 0.232 -1.425 -6.443 1.00 0.10 H new ATOM 0 HD1 PHE A 100 -0.992 -0.830 -8.489 1.00 0.13 H new ATOM 0 HD2 PHE A 100 0.695 -4.703 -7.962 1.00 0.17 H new ATOM 0 HE1 PHE A 100 -2.408 -1.688 -10.304 1.00 0.16 H new ATOM 0 HE2 PHE A 100 -0.715 -5.566 -9.781 1.00 0.20 H new ATOM 0 HZ PHE A 100 -2.269 -4.060 -10.956 1.00 0.20 H new ATOM 1512 N VAL A 101 3.985 -2.923 -6.820 1.00 0.08 N ATOM 1513 CA VAL A 101 5.135 -3.776 -7.016 1.00 0.09 C ATOM 1514 C VAL A 101 4.923 -5.113 -6.322 1.00 0.10 C ATOM 1515 O VAL A 101 4.387 -5.175 -5.214 1.00 0.12 O ATOM 1516 CB VAL A 101 6.421 -3.098 -6.469 1.00 0.10 C ATOM 1517 CG1 VAL A 101 6.364 -1.594 -6.690 1.00 0.12 C ATOM 1518 CG2 VAL A 101 6.646 -3.406 -4.993 1.00 0.10 C ATOM 0 H VAL A 101 3.884 -2.578 -5.866 1.00 0.08 H new ATOM 0 HA VAL A 101 5.257 -3.944 -8.086 1.00 0.09 H new ATOM 0 HB VAL A 101 7.265 -3.510 -7.022 1.00 0.10 H new ATOM 0 HG11 VAL A 101 7.273 -1.134 -6.301 1.00 0.12 H new ATOM 0 HG12 VAL A 101 6.280 -1.386 -7.757 1.00 0.12 H new ATOM 0 HG13 VAL A 101 5.498 -1.183 -6.171 1.00 0.12 H new ATOM 0 HG21 VAL A 101 7.556 -2.912 -4.653 1.00 0.10 H new ATOM 0 HG22 VAL A 101 5.798 -3.044 -4.412 1.00 0.10 H new ATOM 0 HG23 VAL A 101 6.746 -4.483 -4.857 1.00 0.10 H new ATOM 1528 N GLY A 102 5.336 -6.175 -6.975 1.00 0.11 N ATOM 1529 CA GLY A 102 5.228 -7.488 -6.380 1.00 0.16 C ATOM 1530 C GLY A 102 6.506 -7.846 -5.656 1.00 0.23 C ATOM 1531 O GLY A 102 7.407 -7.015 -5.555 1.00 0.49 O ATOM 0 H GLY A 102 5.746 -6.157 -7.909 1.00 0.11 H new ATOM 0 HA2 GLY A 102 4.390 -7.511 -5.684 1.00 0.16 H new ATOM 0 HA3 GLY A 102 5.021 -8.228 -7.153 1.00 0.16 H new