USER MOD reduce.3.24.130724 H: found=0, std=0, add=696, rem=0, adj=27 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 79 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 94 ASN : amide:sc= -2.08! C(o=-3.2!,f=-13!) USER MOD Set 1.3: A 97 THR OG1 : rot -160:sc= -1.1 USER MOD Set 2.1: A 24 SER OG : rot -134:sc= 1.97 USER MOD Set 2.2: A 28 TYR OH : rot 80:sc= 1.15 USER MOD Set 2.3: A 81 ASN : amide:sc= -2.92! C(o=4.8!,f=-2.6!) USER MOD Set 2.4: A 83 TYR OH : rot -148:sc= 1.91 USER MOD Set 2.5: A 89 TYR OH : rot -167:sc= 0.625 USER MOD Set 2.6: A 92 THR OG1 : rot -58:sc= 2.04 USER MOD Set 3.1: A 20 GLN : amide:sc= -0.787 X(o=-0.79,f=-0.66) USER MOD Set 3.2: A 88 THR OG1 : rot 180:sc= 0 USER MOD Set 4.1: A 29 ASN : amide:sc= -16.3! C(o=-19!,f=-20!) USER MOD Set 4.2: A 72 ASN : amide:sc= -2.52 K(o=-19,f=-21) USER MOD Set 5.1: A 9 ASN : amide:sc= 0.379 K(o=1.2,f=-6.9!) USER MOD Set 5.2: A 66 TYR OH : rot -114:sc= 0.806 USER MOD Single : A 10 MET CE :methyl -170:sc= 0 (180deg=-0.249) USER MOD Single : A 13 SER OG : rot 180:sc= -0.195 USER MOD Single : A 14 SER OG : rot 180:sc= 0.00472 USER MOD Single : A 22 SER OG : rot -38:sc= 0.0073 USER MOD Single : A 30 GLN : amide:sc= -0.164 X(o=-0.16,f=-0.65) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 86:sc= 1.26 USER MOD Single : A 37 ASN :FLIP amide:sc= -0.537 F(o=-5.5!,f=-0.54) USER MOD Single : A 38 ASN : amide:sc= 0.857 K(o=0.86,f=-5!) USER MOD Single : A 39 SER OG : rot 180:sc= 0.00574 USER MOD Single : A 50 GLN :FLIP amide:sc= -0.136 F(o=-1.2,f=-0.14) USER MOD Single : A 54 THR OG1 : rot 85:sc= 0.116 USER MOD Single : A 55 SER OG : rot -79:sc= -4.44! 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 75 ASN :FLIP amide:sc= -0.697 F(o=-1.6,f=-0.7) USER MOD Single : A 77 ASN : amide:sc= -0.156 K(o=-0.16,f=-1.5!) USER MOD Single : A 80 TYR OH : rot 57:sc= -1.14! USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 CYS SG : rot -130:sc= -3.97! 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 -9.416 6.446 -0.573 1.00 0.30 N ATOM 107 CA VAL A 8 -8.017 6.322 -0.153 1.00 0.24 C ATOM 108 C VAL A 8 -7.887 6.193 1.369 1.00 0.19 C ATOM 109 O VAL A 8 -7.937 7.184 2.100 1.00 0.28 O ATOM 110 CB VAL A 8 -7.159 7.511 -0.625 1.00 0.32 C ATOM 111 CG1 VAL A 8 -5.720 7.358 -0.157 1.00 0.31 C ATOM 112 CG2 VAL A 8 -7.219 7.659 -2.138 1.00 0.45 C ATOM 0 HA VAL A 8 -7.648 5.411 -0.625 1.00 0.24 H new ATOM 0 HB VAL A 8 -7.568 8.418 -0.180 1.00 0.32 H new ATOM 0 HG11 VAL A 8 -5.133 8.209 -0.502 1.00 0.31 H new ATOM 0 HG12 VAL A 8 -5.694 7.317 0.932 1.00 0.31 H new ATOM 0 HG13 VAL A 8 -5.300 6.438 -0.565 1.00 0.31 H new ATOM 0 HG21 VAL A 8 -6.605 8.505 -2.445 1.00 0.45 H new ATOM 0 HG22 VAL A 8 -6.845 6.749 -2.608 1.00 0.45 H new ATOM 0 HG23 VAL A 8 -8.251 7.828 -2.446 1.00 0.45 H new ATOM 122 N ASN A 9 -7.716 4.967 1.838 1.00 0.15 N ATOM 123 CA ASN A 9 -7.563 4.697 3.260 1.00 0.22 C ATOM 124 C ASN A 9 -6.890 3.342 3.473 1.00 0.16 C ATOM 125 O ASN A 9 -6.385 2.752 2.525 1.00 0.15 O ATOM 126 CB ASN A 9 -8.925 4.752 3.957 1.00 0.41 C ATOM 127 CG ASN A 9 -9.972 3.856 3.333 1.00 0.42 C ATOM 128 OD1 ASN A 9 -10.150 2.711 3.735 1.00 1.41 O ATOM 129 ND2 ASN A 9 -10.688 4.372 2.355 1.00 0.96 N ATOM 0 H ASN A 9 -7.679 4.135 1.248 1.00 0.15 H new ATOM 0 HA ASN A 9 -6.925 5.463 3.700 1.00 0.22 H new ATOM 0 HB2 ASN A 9 -8.798 4.472 5.003 1.00 0.41 H new ATOM 0 HB3 ASN A 9 -9.287 5.780 3.944 1.00 0.41 H new ATOM 0 HD21 ASN A 9 -11.417 3.816 1.908 1.00 0.96 H new ATOM 0 HD22 ASN A 9 -10.514 5.328 2.045 1.00 0.96 H new ATOM 136 N MET A 10 -6.851 2.864 4.713 1.00 0.15 N ATOM 137 CA MET A 10 -6.232 1.572 5.012 1.00 0.12 C ATOM 138 C MET A 10 -7.265 0.456 5.096 1.00 0.08 C ATOM 139 O MET A 10 -6.931 -0.722 5.125 1.00 0.09 O ATOM 140 CB MET A 10 -5.411 1.662 6.293 1.00 0.18 C ATOM 141 CG MET A 10 -4.115 2.423 6.115 1.00 0.39 C ATOM 142 SD MET A 10 -4.340 4.194 5.909 1.00 0.89 S ATOM 143 CE MET A 10 -2.670 4.651 5.474 1.00 0.24 C ATOM 0 H MET A 10 -7.237 3.347 5.524 1.00 0.15 H new ATOM 0 HA MET A 10 -5.562 1.323 4.189 1.00 0.12 H new ATOM 0 HB2 MET A 10 -6.007 2.147 7.066 1.00 0.18 H new ATOM 0 HB3 MET A 10 -5.189 0.655 6.647 1.00 0.18 H new ATOM 0 HG2 MET A 10 -3.477 2.245 6.981 1.00 0.39 H new ATOM 0 HG3 MET A 10 -3.589 2.029 5.245 1.00 0.39 H new ATOM 0 HE1 MET A 10 -2.576 5.737 5.481 1.00 0.24 H new ATOM 0 HE2 MET A 10 -1.976 4.222 6.196 1.00 0.24 H new ATOM 0 HE3 MET A 10 -2.437 4.273 4.478 1.00 0.24 H new ATOM 153 N GLY A 11 -8.502 0.888 5.123 1.00 0.10 N ATOM 154 CA GLY A 11 -9.706 0.053 5.056 1.00 0.10 C ATOM 155 C GLY A 11 -9.924 -0.917 6.205 1.00 0.08 C ATOM 156 O GLY A 11 -11.063 -1.114 6.633 1.00 0.10 O ATOM 0 H GLY A 11 -8.722 1.881 5.196 1.00 0.10 H new ATOM 0 HA2 GLY A 11 -10.574 0.710 4.995 1.00 0.10 H new ATOM 0 HA3 GLY A 11 -9.673 -0.519 4.129 1.00 0.10 H new ATOM 160 N LEU A 12 -8.869 -1.498 6.728 1.00 0.07 N ATOM 161 CA LEU A 12 -8.938 -2.247 7.954 1.00 0.07 C ATOM 162 C LEU A 12 -7.968 -1.664 8.948 1.00 0.08 C ATOM 163 O LEU A 12 -7.169 -0.786 8.620 1.00 0.09 O ATOM 164 CB LEU A 12 -8.658 -3.724 7.721 1.00 0.08 C ATOM 165 CG LEU A 12 -9.551 -4.432 6.697 1.00 0.08 C ATOM 166 CD1 LEU A 12 -9.209 -5.899 6.631 1.00 0.09 C ATOM 167 CD2 LEU A 12 -11.029 -4.262 6.995 1.00 0.11 C ATOM 0 H LEU A 12 -7.938 -1.462 6.312 1.00 0.07 H new ATOM 0 HA LEU A 12 -9.950 -2.174 8.353 1.00 0.07 H new ATOM 0 HB2 LEU A 12 -7.621 -3.829 7.401 1.00 0.08 H new ATOM 0 HB3 LEU A 12 -8.752 -4.244 8.674 1.00 0.08 H new ATOM 0 HG LEU A 12 -9.358 -3.963 5.732 1.00 0.08 H new ATOM 0 HD11 LEU A 12 -9.851 -6.390 5.900 1.00 0.09 H new ATOM 0 HD12 LEU A 12 -8.166 -6.017 6.335 1.00 0.09 H new ATOM 0 HD13 LEU A 12 -9.362 -6.353 7.610 1.00 0.09 H new ATOM 0 HD21 LEU A 12 -11.615 -4.784 6.238 1.00 0.11 H new ATOM 0 HD22 LEU A 12 -11.252 -4.678 7.977 1.00 0.11 H new ATOM 0 HD23 LEU A 12 -11.283 -3.202 6.984 1.00 0.11 H new ATOM 179 N SER A 13 -8.044 -2.149 10.154 1.00 0.10 N ATOM 180 CA SER A 13 -7.141 -1.734 11.195 1.00 0.12 C ATOM 181 C SER A 13 -6.024 -2.759 11.360 1.00 0.13 C ATOM 182 O SER A 13 -6.277 -3.921 11.686 1.00 0.16 O ATOM 183 CB SER A 13 -7.931 -1.556 12.484 1.00 0.15 C ATOM 184 OG SER A 13 -7.091 -1.557 13.624 1.00 1.20 O ATOM 0 H SER A 13 -8.732 -2.843 10.446 1.00 0.10 H new ATOM 0 HA SER A 13 -6.675 -0.784 10.934 1.00 0.12 H new ATOM 0 HB2 SER A 13 -8.486 -0.619 12.443 1.00 0.15 H new ATOM 0 HB3 SER A 13 -8.665 -2.357 12.573 1.00 0.15 H new ATOM 0 HG SER A 13 -7.634 -1.439 14.431 1.00 1.20 H new ATOM 190 N SER A 14 -4.790 -2.332 11.114 1.00 0.13 N ATOM 191 CA SER A 14 -3.632 -3.201 11.275 1.00 0.14 C ATOM 192 C SER A 14 -3.193 -3.246 12.738 1.00 0.17 C ATOM 193 O SER A 14 -2.056 -3.597 13.055 1.00 0.19 O ATOM 194 CB SER A 14 -2.483 -2.730 10.378 1.00 0.16 C ATOM 195 OG SER A 14 -2.219 -1.347 10.548 1.00 0.20 O ATOM 0 H SER A 14 -4.567 -1.387 10.802 1.00 0.13 H new ATOM 0 HA SER A 14 -3.912 -4.210 10.973 1.00 0.14 H new ATOM 0 HB2 SER A 14 -1.584 -3.303 10.607 1.00 0.16 H new ATOM 0 HB3 SER A 14 -2.731 -2.928 9.335 1.00 0.16 H new ATOM 0 HG SER A 14 -1.480 -1.081 9.962 1.00 0.20 H new ATOM 201 N ALA A 15 -4.106 -2.889 13.621 1.00 0.21 N ATOM 202 CA ALA A 15 -3.840 -2.899 15.040 1.00 0.26 C ATOM 203 C ALA A 15 -4.131 -4.273 15.629 1.00 0.28 C ATOM 204 O ALA A 15 -5.286 -4.626 15.868 1.00 0.35 O ATOM 205 CB ALA A 15 -4.666 -1.824 15.726 1.00 0.32 C ATOM 0 H ALA A 15 -5.048 -2.586 13.373 1.00 0.21 H new ATOM 0 HA ALA A 15 -2.785 -2.683 15.206 1.00 0.26 H new ATOM 0 HB1 ALA A 15 -4.462 -1.836 16.797 1.00 0.32 H new ATOM 0 HB2 ALA A 15 -4.404 -0.848 15.317 1.00 0.32 H new ATOM 0 HB3 ALA A 15 -5.726 -2.016 15.557 1.00 0.32 H new ATOM 211 N GLY A 16 -3.079 -5.051 15.843 1.00 0.27 N ATOM 212 CA GLY A 16 -3.240 -6.375 16.404 1.00 0.31 C ATOM 213 C GLY A 16 -3.236 -7.448 15.340 1.00 0.26 C ATOM 214 O GLY A 16 -3.342 -8.636 15.640 1.00 0.31 O ATOM 0 H GLY A 16 -2.115 -4.787 15.637 1.00 0.27 H new ATOM 0 HA2 GLY A 16 -2.436 -6.567 17.115 1.00 0.31 H new ATOM 0 HA3 GLY A 16 -4.176 -6.421 16.961 1.00 0.31 H new ATOM 218 N VAL A 17 -3.129 -7.018 14.094 1.00 0.19 N ATOM 219 CA VAL A 17 -3.075 -7.921 12.967 1.00 0.15 C ATOM 220 C VAL A 17 -1.699 -8.522 12.811 1.00 0.15 C ATOM 221 O VAL A 17 -0.687 -7.909 13.165 1.00 0.18 O ATOM 222 CB VAL A 17 -3.458 -7.186 11.669 1.00 0.12 C ATOM 223 CG1 VAL A 17 -2.415 -6.153 11.311 1.00 0.12 C ATOM 224 CG2 VAL A 17 -3.636 -8.162 10.534 1.00 0.11 C ATOM 0 H VAL A 17 -3.077 -6.032 13.840 1.00 0.19 H new ATOM 0 HA VAL A 17 -3.788 -8.723 13.157 1.00 0.15 H new ATOM 0 HB VAL A 17 -4.406 -6.676 11.839 1.00 0.12 H new ATOM 0 HG11 VAL A 17 -2.706 -5.646 10.391 1.00 0.12 H new ATOM 0 HG12 VAL A 17 -2.334 -5.424 12.117 1.00 0.12 H new ATOM 0 HG13 VAL A 17 -1.452 -6.643 11.166 1.00 0.12 H new ATOM 0 HG21 VAL A 17 -3.906 -7.620 9.627 1.00 0.11 H new ATOM 0 HG22 VAL A 17 -2.704 -8.703 10.369 1.00 0.11 H new ATOM 0 HG23 VAL A 17 -4.427 -8.870 10.783 1.00 0.11 H new ATOM 234 N ALA A 18 -1.670 -9.727 12.289 1.00 0.14 N ATOM 235 CA ALA A 18 -0.424 -10.381 12.011 1.00 0.14 C ATOM 236 C ALA A 18 0.034 -10.037 10.606 1.00 0.13 C ATOM 237 O ALA A 18 0.008 -10.860 9.690 1.00 0.13 O ATOM 238 CB ALA A 18 -0.582 -11.873 12.196 1.00 0.16 C ATOM 0 H ALA A 18 -2.500 -10.270 12.050 1.00 0.14 H new ATOM 0 HA ALA A 18 0.341 -10.034 12.706 1.00 0.14 H new ATOM 0 HB1 ALA A 18 0.366 -12.368 11.984 1.00 0.16 H new ATOM 0 HB2 ALA A 18 -0.880 -12.083 13.223 1.00 0.16 H new ATOM 0 HB3 ALA A 18 -1.346 -12.245 11.514 1.00 0.16 H new ATOM 244 N VAL A 19 0.500 -8.818 10.474 1.00 0.12 N ATOM 245 CA VAL A 19 0.882 -8.269 9.186 1.00 0.11 C ATOM 246 C VAL A 19 2.335 -8.548 8.843 1.00 0.11 C ATOM 247 O VAL A 19 3.229 -8.391 9.677 1.00 0.12 O ATOM 248 CB VAL A 19 0.589 -6.754 9.125 1.00 0.11 C ATOM 249 CG1 VAL A 19 0.888 -6.102 10.451 1.00 0.12 C ATOM 250 CG2 VAL A 19 1.385 -6.081 8.027 1.00 0.11 C ATOM 0 H VAL A 19 0.627 -8.174 11.255 1.00 0.12 H new ATOM 0 HA VAL A 19 0.274 -8.775 8.435 1.00 0.11 H new ATOM 0 HB VAL A 19 -0.471 -6.633 8.900 1.00 0.11 H new ATOM 0 HG11 VAL A 19 0.675 -5.035 10.388 1.00 0.12 H new ATOM 0 HG12 VAL A 19 0.266 -6.551 11.226 1.00 0.12 H new ATOM 0 HG13 VAL A 19 1.939 -6.248 10.700 1.00 0.12 H new ATOM 0 HG21 VAL A 19 1.155 -5.016 8.012 1.00 0.11 H new ATOM 0 HG22 VAL A 19 2.450 -6.220 8.212 1.00 0.11 H new ATOM 0 HG23 VAL A 19 1.124 -6.522 7.065 1.00 0.11 H new ATOM 260 N GLN A 20 2.556 -8.960 7.600 1.00 0.09 N ATOM 261 CA GLN A 20 3.886 -9.256 7.132 1.00 0.10 C ATOM 262 C GLN A 20 4.586 -7.974 6.713 1.00 0.10 C ATOM 263 O GLN A 20 4.409 -7.490 5.601 1.00 0.11 O ATOM 264 CB GLN A 20 3.810 -10.219 5.951 1.00 0.11 C ATOM 265 CG GLN A 20 2.949 -11.442 6.213 1.00 0.13 C ATOM 266 CD GLN A 20 2.987 -12.445 5.083 1.00 0.24 C ATOM 267 OE1 GLN A 20 3.981 -12.565 4.366 1.00 0.66 O ATOM 268 NE2 GLN A 20 1.899 -13.174 4.920 1.00 0.48 N ATOM 0 H GLN A 20 1.823 -9.094 6.904 1.00 0.09 H new ATOM 0 HA GLN A 20 4.455 -9.720 7.937 1.00 0.10 H new ATOM 0 HB2 GLN A 20 3.416 -9.687 5.085 1.00 0.11 H new ATOM 0 HB3 GLN A 20 4.818 -10.544 5.694 1.00 0.11 H new ATOM 0 HG2 GLN A 20 3.283 -11.925 7.131 1.00 0.13 H new ATOM 0 HG3 GLN A 20 1.919 -11.126 6.376 1.00 0.13 H new ATOM 0 HE21 GLN A 20 1.098 -13.041 5.538 1.00 0.48 H new ATOM 0 HE22 GLN A 20 1.859 -13.871 4.176 1.00 0.48 H new ATOM 277 N ARG A 21 5.441 -7.468 7.581 1.00 0.10 N ATOM 278 CA ARG A 21 6.149 -6.231 7.313 1.00 0.12 C ATOM 279 C ARG A 21 7.494 -6.510 6.668 1.00 0.14 C ATOM 280 O ARG A 21 7.939 -5.775 5.789 1.00 0.16 O ATOM 281 CB ARG A 21 6.338 -5.458 8.609 1.00 0.13 C ATOM 282 CG ARG A 21 5.071 -5.375 9.442 1.00 0.16 C ATOM 283 CD ARG A 21 4.813 -3.957 9.893 1.00 0.33 C ATOM 284 NE ARG A 21 3.636 -3.848 10.751 1.00 0.40 N ATOM 285 CZ ARG A 21 2.760 -2.844 10.696 1.00 0.58 C ATOM 286 NH1 ARG A 21 2.867 -1.911 9.756 1.00 0.84 N1+ ATOM 287 NH2 ARG A 21 1.761 -2.794 11.570 1.00 0.62 N ATOM 0 H ARG A 21 5.662 -7.896 8.480 1.00 0.10 H new ATOM 0 HA ARG A 21 5.557 -5.633 6.620 1.00 0.12 H new ATOM 0 HB2 ARG A 21 7.123 -5.933 9.198 1.00 0.13 H new ATOM 0 HB3 ARG A 21 6.680 -4.449 8.377 1.00 0.13 H new ATOM 0 HG2 ARG A 21 4.224 -5.735 8.859 1.00 0.16 H new ATOM 0 HG3 ARG A 21 5.159 -6.027 10.311 1.00 0.16 H new ATOM 0 HD2 ARG A 21 5.686 -3.586 10.430 1.00 0.33 H new ATOM 0 HD3 ARG A 21 4.682 -3.319 9.019 1.00 0.33 H new ATOM 0 HE ARG A 21 3.474 -4.587 11.436 1.00 0.40 H new ATOM 0 HH11 ARG A 21 3.622 -1.961 9.072 1.00 0.84 H new ATOM 0 HH12 ARG A 21 2.194 -1.145 9.719 1.00 0.84 H new ATOM 0 HH21 ARG A 21 1.667 -3.521 12.279 1.00 0.62 H new ATOM 0 HH22 ARG A 21 1.088 -2.028 11.532 1.00 0.62 H new ATOM 301 N SER A 22 8.124 -7.594 7.092 1.00 0.18 N ATOM 302 CA SER A 22 9.420 -7.988 6.561 1.00 0.21 C ATOM 303 C SER A 22 9.274 -8.494 5.129 1.00 0.19 C ATOM 304 O SER A 22 10.254 -8.643 4.396 1.00 0.28 O ATOM 305 CB SER A 22 10.027 -9.065 7.447 1.00 0.28 C ATOM 306 OG SER A 22 11.375 -9.324 7.102 1.00 0.89 O ATOM 0 H SER A 22 7.756 -8.221 7.807 1.00 0.18 H new ATOM 0 HA SER A 22 10.082 -7.122 6.551 1.00 0.21 H new ATOM 0 HB2 SER A 22 9.971 -8.753 8.490 1.00 0.28 H new ATOM 0 HB3 SER A 22 9.445 -9.982 7.357 1.00 0.28 H new ATOM 0 HG SER A 22 11.477 -9.281 6.128 1.00 0.89 H new ATOM 312 N ALA A 23 8.030 -8.730 4.740 1.00 0.14 N ATOM 313 CA ALA A 23 7.707 -9.249 3.423 1.00 0.14 C ATOM 314 C ALA A 23 7.596 -8.122 2.403 1.00 0.13 C ATOM 315 O ALA A 23 7.309 -8.357 1.228 1.00 0.17 O ATOM 316 CB ALA A 23 6.407 -10.028 3.503 1.00 0.17 C ATOM 0 H ALA A 23 7.215 -8.566 5.332 1.00 0.14 H new ATOM 0 HA ALA A 23 8.508 -9.910 3.094 1.00 0.14 H new ATOM 0 HB1 ALA A 23 6.157 -10.421 2.518 1.00 0.17 H new ATOM 0 HB2 ALA A 23 6.520 -10.854 4.205 1.00 0.17 H new ATOM 0 HB3 ALA A 23 5.608 -9.369 3.844 1.00 0.17 H new ATOM 322 N SER A 24 7.835 -6.903 2.862 1.00 0.14 N ATOM 323 CA SER A 24 7.680 -5.720 2.034 1.00 0.15 C ATOM 324 C SER A 24 8.796 -5.604 0.997 1.00 0.15 C ATOM 325 O SER A 24 9.925 -6.044 1.222 1.00 0.26 O ATOM 326 CB SER A 24 7.643 -4.479 2.927 1.00 0.17 C ATOM 327 OG SER A 24 7.547 -3.289 2.166 1.00 0.21 O ATOM 0 H SER A 24 8.141 -6.708 3.815 1.00 0.14 H new ATOM 0 HA SER A 24 6.742 -5.804 1.485 1.00 0.15 H new ATOM 0 HB2 SER A 24 6.794 -4.545 3.607 1.00 0.17 H new ATOM 0 HB3 SER A 24 8.542 -4.446 3.542 1.00 0.17 H new ATOM 0 HG SER A 24 8.188 -2.630 2.507 1.00 0.21 H new ATOM 333 N ARG A 25 8.448 -5.031 -0.150 1.00 0.12 N ATOM 334 CA ARG A 25 9.386 -4.808 -1.226 1.00 0.12 C ATOM 335 C ARG A 25 10.019 -3.427 -1.149 1.00 0.13 C ATOM 336 O ARG A 25 10.981 -3.139 -1.855 1.00 0.18 O ATOM 337 CB ARG A 25 8.677 -5.002 -2.559 1.00 0.17 C ATOM 338 CG ARG A 25 8.992 -6.346 -3.171 1.00 0.27 C ATOM 339 CD ARG A 25 10.418 -6.366 -3.686 1.00 0.41 C ATOM 340 NE ARG A 25 10.949 -7.706 -3.901 1.00 1.10 N ATOM 341 CZ ARG A 25 12.140 -8.115 -3.461 1.00 1.31 C ATOM 342 NH1 ARG A 25 12.908 -7.311 -2.737 1.00 1.30 N1+ ATOM 343 NH2 ARG A 25 12.567 -9.329 -3.753 1.00 2.10 N ATOM 0 H ARG A 25 7.502 -4.709 -0.353 1.00 0.12 H new ATOM 0 HA ARG A 25 10.195 -5.533 -1.133 1.00 0.12 H new ATOM 0 HB2 ARG A 25 7.600 -4.912 -2.415 1.00 0.17 H new ATOM 0 HB3 ARG A 25 8.974 -4.211 -3.247 1.00 0.17 H new ATOM 0 HG2 ARG A 25 8.855 -7.133 -2.429 1.00 0.27 H new ATOM 0 HG3 ARG A 25 8.300 -6.553 -3.987 1.00 0.27 H new ATOM 0 HD2 ARG A 25 10.463 -5.813 -4.624 1.00 0.41 H new ATOM 0 HD3 ARG A 25 11.058 -5.842 -2.976 1.00 0.41 H new ATOM 0 HE ARG A 25 10.375 -8.371 -4.419 1.00 1.10 H new ATOM 0 HH11 ARG A 25 12.590 -6.369 -2.511 1.00 1.30 H new ATOM 0 HH12 ARG A 25 13.817 -7.635 -2.406 1.00 1.30 H new ATOM 0 HH21 ARG A 25 11.987 -9.953 -4.314 1.00 2.10 H new ATOM 0 HH22 ARG A 25 13.477 -9.644 -3.418 1.00 2.10 H new ATOM 357 N VAL A 26 9.479 -2.576 -0.296 1.00 0.12 N ATOM 358 CA VAL A 26 10.036 -1.246 -0.098 1.00 0.12 C ATOM 359 C VAL A 26 10.225 -0.999 1.397 1.00 0.13 C ATOM 360 O VAL A 26 9.481 -1.536 2.216 1.00 0.13 O ATOM 361 CB VAL A 26 9.139 -0.154 -0.729 1.00 0.12 C ATOM 362 CG1 VAL A 26 9.739 1.228 -0.534 1.00 0.11 C ATOM 363 CG2 VAL A 26 8.922 -0.431 -2.214 1.00 0.12 C ATOM 0 H VAL A 26 8.656 -2.780 0.271 1.00 0.12 H new ATOM 0 HA VAL A 26 11.002 -1.192 -0.600 1.00 0.12 H new ATOM 0 HB VAL A 26 8.174 -0.180 -0.222 1.00 0.12 H new ATOM 0 HG11 VAL A 26 9.087 1.975 -0.987 1.00 0.11 H new ATOM 0 HG12 VAL A 26 9.840 1.434 0.532 1.00 0.11 H new ATOM 0 HG13 VAL A 26 10.721 1.268 -1.006 1.00 0.11 H new ATOM 0 HG21 VAL A 26 8.289 0.347 -2.641 1.00 0.12 H new ATOM 0 HG22 VAL A 26 9.884 -0.438 -2.727 1.00 0.12 H new ATOM 0 HG23 VAL A 26 8.438 -1.400 -2.336 1.00 0.12 H new ATOM 373 N ALA A 27 11.236 -0.211 1.747 1.00 0.13 N ATOM 374 CA ALA A 27 11.628 -0.048 3.140 1.00 0.13 C ATOM 375 C ALA A 27 10.592 0.684 3.977 1.00 0.12 C ATOM 376 O ALA A 27 10.100 1.740 3.617 1.00 0.11 O ATOM 377 CB ALA A 27 12.960 0.658 3.255 1.00 0.14 C ATOM 0 H ALA A 27 11.798 0.324 1.085 1.00 0.13 H new ATOM 0 HA ALA A 27 11.712 -1.059 3.538 1.00 0.13 H new ATOM 0 HB1 ALA A 27 13.226 0.765 4.307 1.00 0.14 H new ATOM 0 HB2 ALA A 27 13.726 0.074 2.745 1.00 0.14 H new ATOM 0 HB3 ALA A 27 12.890 1.644 2.797 1.00 0.14 H new ATOM 383 N TYR A 28 10.335 0.100 5.118 1.00 0.13 N ATOM 384 CA TYR A 28 9.432 0.581 6.143 1.00 0.13 C ATOM 385 C TYR A 28 9.946 1.817 6.862 1.00 0.13 C ATOM 386 O TYR A 28 9.905 1.867 8.090 1.00 0.16 O ATOM 387 CB TYR A 28 9.117 -0.527 7.127 1.00 0.15 C ATOM 388 CG TYR A 28 7.686 -0.992 7.041 1.00 0.12 C ATOM 389 CD1 TYR A 28 6.668 -0.298 7.676 1.00 0.13 C ATOM 390 CD2 TYR A 28 7.356 -2.136 6.326 1.00 0.14 C ATOM 391 CE1 TYR A 28 5.360 -0.732 7.601 1.00 0.14 C ATOM 392 CE2 TYR A 28 6.051 -2.576 6.247 1.00 0.14 C ATOM 393 CZ TYR A 28 5.043 -1.824 6.878 1.00 0.14 C ATOM 394 OH TYR A 28 3.757 -2.301 6.800 1.00 0.16 O ATOM 0 H TYR A 28 10.777 -0.782 5.377 1.00 0.13 H new ATOM 0 HA TYR A 28 8.515 0.885 5.638 1.00 0.13 H new ATOM 0 HB2 TYR A 28 9.781 -1.371 6.942 1.00 0.15 H new ATOM 0 HB3 TYR A 28 9.321 -0.177 8.139 1.00 0.15 H new ATOM 0 HD1 TYR A 28 6.902 0.595 8.237 1.00 0.13 H new ATOM 0 HD2 TYR A 28 8.134 -2.691 5.823 1.00 0.14 H new ATOM 0 HE1 TYR A 28 4.585 -0.193 8.125 1.00 0.14 H new ATOM 0 HE2 TYR A 28 5.807 -3.481 5.711 1.00 0.14 H new ATOM 0 HH TYR A 28 3.250 -1.770 6.151 1.00 0.16 H new ATOM 404 N ASN A 29 10.459 2.794 6.125 1.00 0.13 N ATOM 405 CA ASN A 29 11.361 3.791 6.702 1.00 0.15 C ATOM 406 C ASN A 29 10.611 4.696 7.674 1.00 0.15 C ATOM 407 O ASN A 29 9.981 5.676 7.310 1.00 0.14 O ATOM 408 CB ASN A 29 12.024 4.657 5.595 1.00 0.15 C ATOM 409 CG ASN A 29 11.069 5.295 4.591 1.00 0.13 C ATOM 410 OD1 ASN A 29 11.490 5.776 3.544 1.00 0.13 O ATOM 411 ND2 ASN A 29 9.786 5.308 4.890 1.00 0.12 N ATOM 0 H ASN A 29 10.269 2.920 5.131 1.00 0.13 H new ATOM 0 HA ASN A 29 12.142 3.253 7.240 1.00 0.15 H new ATOM 0 HB2 ASN A 29 12.599 5.449 6.075 1.00 0.15 H new ATOM 0 HB3 ASN A 29 12.733 4.035 5.049 1.00 0.15 H new ATOM 0 HD21 ASN A 29 9.116 5.725 4.244 1.00 0.12 H new ATOM 0 HD22 ASN A 29 9.463 4.901 5.768 1.00 0.12 H new ATOM 418 N GLN A 30 10.709 4.352 8.948 1.00 0.18 N ATOM 419 CA GLN A 30 9.917 5.005 9.973 1.00 0.19 C ATOM 420 C GLN A 30 10.234 6.498 10.052 1.00 0.21 C ATOM 421 O GLN A 30 9.491 7.269 10.645 1.00 0.24 O ATOM 422 CB GLN A 30 10.130 4.331 11.327 1.00 0.23 C ATOM 423 CG GLN A 30 9.079 4.713 12.341 1.00 0.26 C ATOM 424 CD GLN A 30 7.690 4.273 11.953 1.00 0.26 C ATOM 425 OE1 GLN A 30 7.491 3.238 11.318 1.00 0.36 O ATOM 426 NE2 GLN A 30 6.726 5.088 12.312 1.00 0.29 N ATOM 0 H GLN A 30 11.331 3.622 9.296 1.00 0.18 H new ATOM 0 HA GLN A 30 8.866 4.904 9.701 1.00 0.19 H new ATOM 0 HB2 GLN A 30 10.124 3.249 11.194 1.00 0.23 H new ATOM 0 HB3 GLN A 30 11.114 4.600 11.711 1.00 0.23 H new ATOM 0 HG2 GLN A 30 9.336 4.273 13.304 1.00 0.26 H new ATOM 0 HG3 GLN A 30 9.087 5.795 12.472 1.00 0.26 H new ATOM 0 HE21 GLN A 30 6.943 5.934 12.838 1.00 0.29 H new ATOM 0 HE22 GLN A 30 5.760 4.875 12.065 1.00 0.29 H new ATOM 435 N SER A 31 11.324 6.900 9.421 1.00 0.20 N ATOM 436 CA SER A 31 11.686 8.304 9.346 1.00 0.21 C ATOM 437 C SER A 31 10.826 9.010 8.299 1.00 0.21 C ATOM 438 O SER A 31 10.372 10.129 8.525 1.00 0.30 O ATOM 439 CB SER A 31 13.174 8.456 9.014 1.00 0.23 C ATOM 440 OG SER A 31 13.588 9.812 9.072 1.00 1.11 O ATOM 0 H SER A 31 11.975 6.271 8.952 1.00 0.20 H new ATOM 0 HA SER A 31 11.505 8.767 10.316 1.00 0.21 H new ATOM 0 HB2 SER A 31 13.765 7.865 9.713 1.00 0.23 H new ATOM 0 HB3 SER A 31 13.367 8.059 8.018 1.00 0.23 H new ATOM 0 HG SER A 31 14.542 9.872 8.856 1.00 1.11 H new ATOM 446 N ALA A 32 10.574 8.343 7.169 1.00 0.15 N ATOM 447 CA ALA A 32 9.701 8.903 6.142 1.00 0.14 C ATOM 448 C ALA A 32 8.265 8.665 6.541 1.00 0.14 C ATOM 449 O ALA A 32 7.372 9.445 6.223 1.00 0.15 O ATOM 450 CB ALA A 32 9.965 8.295 4.769 1.00 0.12 C ATOM 0 H ALA A 32 10.959 7.425 6.947 1.00 0.15 H new ATOM 0 HA ALA A 32 9.906 9.971 6.065 1.00 0.14 H new ATOM 0 HB1 ALA A 32 9.292 8.742 4.037 1.00 0.12 H new ATOM 0 HB2 ALA A 32 10.998 8.488 4.478 1.00 0.12 H new ATOM 0 HB3 ALA A 32 9.794 7.219 4.809 1.00 0.12 H new ATOM 456 N ILE A 33 8.067 7.579 7.273 1.00 0.14 N ATOM 457 CA ILE A 33 6.762 7.226 7.786 1.00 0.16 C ATOM 458 C ILE A 33 6.314 8.261 8.797 1.00 0.19 C ATOM 459 O ILE A 33 5.170 8.701 8.802 1.00 0.22 O ATOM 460 CB ILE A 33 6.779 5.855 8.465 1.00 0.16 C ATOM 461 CG1 ILE A 33 7.061 4.751 7.445 1.00 0.14 C ATOM 462 CG2 ILE A 33 5.473 5.611 9.182 1.00 0.20 C ATOM 463 CD1 ILE A 33 7.209 3.375 8.062 1.00 0.15 C ATOM 0 H ILE A 33 8.807 6.923 7.525 1.00 0.14 H new ATOM 0 HA ILE A 33 6.073 7.191 6.942 1.00 0.16 H new ATOM 0 HB ILE A 33 7.581 5.840 9.203 1.00 0.16 H new ATOM 0 HG12 ILE A 33 6.251 4.727 6.715 1.00 0.14 H new ATOM 0 HG13 ILE A 33 7.973 4.996 6.901 1.00 0.14 H new ATOM 0 HG21 ILE A 33 5.498 4.632 9.661 1.00 0.20 H new ATOM 0 HG22 ILE A 33 5.324 6.381 9.939 1.00 0.20 H new ATOM 0 HG23 ILE A 33 4.653 5.643 8.465 1.00 0.20 H new ATOM 0 HD11 ILE A 33 7.407 2.644 7.278 1.00 0.15 H new ATOM 0 HD12 ILE A 33 8.037 3.381 8.770 1.00 0.15 H new ATOM 0 HD13 ILE A 33 6.289 3.109 8.582 1.00 0.15 H new ATOM 475 N ASP A 34 7.244 8.660 9.643 1.00 0.20 N ATOM 476 CA ASP A 34 6.975 9.653 10.658 1.00 0.24 C ATOM 477 C ASP A 34 6.973 11.024 10.019 1.00 0.25 C ATOM 478 O ASP A 34 6.512 12.009 10.589 1.00 0.29 O ATOM 479 CB ASP A 34 8.027 9.566 11.755 1.00 0.26 C ATOM 480 CG ASP A 34 7.733 10.487 12.917 1.00 0.78 C ATOM 481 OD1 ASP A 34 6.803 10.186 13.694 1.00 1.54 O ATOM 482 OD2 ASP A 34 8.431 11.510 13.067 1.00 1.41 O1- ATOM 0 H ASP A 34 8.201 8.306 9.644 1.00 0.20 H new ATOM 0 HA ASP A 34 5.999 9.472 11.108 1.00 0.24 H new ATOM 0 HB2 ASP A 34 8.086 8.539 12.116 1.00 0.26 H new ATOM 0 HB3 ASP A 34 9.003 9.814 11.338 1.00 0.26 H new ATOM 487 N ASP A 35 7.466 11.049 8.797 1.00 0.22 N ATOM 488 CA ASP A 35 7.476 12.240 7.980 1.00 0.24 C ATOM 489 C ASP A 35 6.166 12.329 7.207 1.00 0.24 C ATOM 490 O ASP A 35 6.074 13.003 6.187 1.00 0.25 O ATOM 491 CB ASP A 35 8.670 12.256 7.036 1.00 0.23 C ATOM 492 CG ASP A 35 8.953 13.643 6.495 1.00 0.29 C ATOM 493 OD1 ASP A 35 8.620 13.906 5.323 1.00 0.49 O ATOM 494 OD2 ASP A 35 9.498 14.478 7.233 1.00 0.48 O1- ATOM 0 H ASP A 35 7.875 10.233 8.341 1.00 0.22 H new ATOM 0 HA ASP A 35 7.571 13.111 8.628 1.00 0.24 H new ATOM 0 HB2 ASP A 35 9.551 11.886 7.561 1.00 0.23 H new ATOM 0 HB3 ASP A 35 8.484 11.575 6.206 1.00 0.23 H new ATOM 499 N SER A 36 5.183 11.547 7.665 1.00 0.25 N ATOM 500 CA SER A 36 3.838 11.488 7.079 1.00 0.27 C ATOM 501 C SER A 36 3.213 12.863 6.789 1.00 0.30 C ATOM 502 O SER A 36 2.148 12.937 6.179 1.00 0.37 O ATOM 503 CB SER A 36 2.917 10.675 7.991 1.00 0.35 C ATOM 504 OG SER A 36 2.927 9.301 7.635 1.00 1.47 O ATOM 0 H SER A 36 5.301 10.927 8.466 1.00 0.25 H new ATOM 0 HA SER A 36 3.949 11.004 6.109 1.00 0.27 H new ATOM 0 HB2 SER A 36 3.235 10.787 9.027 1.00 0.35 H new ATOM 0 HB3 SER A 36 1.901 11.063 7.926 1.00 0.35 H new ATOM 0 HG SER A 36 3.671 8.851 8.088 1.00 1.47 H new ATOM 510 N ASN A 37 3.860 13.943 7.212 1.00 0.29 N ATOM 511 CA ASN A 37 3.440 15.281 6.821 1.00 0.31 C ATOM 512 C ASN A 37 3.668 15.511 5.328 1.00 0.30 C ATOM 513 O ASN A 37 3.117 16.440 4.740 1.00 0.34 O ATOM 514 CB ASN A 37 4.157 16.361 7.655 1.00 0.34 C ATOM 515 CG ASN A 37 5.687 16.281 7.649 1.00 0.49 C ATOM 516 OD1 ASN A 37 6.293 15.899 6.534 1.00 0.97 O flip ATOM 517 ND2 ASN A 37 6.327 16.595 8.652 1.00 0.30 N flip ATOM 0 H ASN A 37 4.675 13.917 7.824 1.00 0.29 H new ATOM 0 HA ASN A 37 2.371 15.361 7.019 1.00 0.31 H new ATOM 0 HB2 ASN A 37 3.859 17.341 7.284 1.00 0.34 H new ATOM 0 HB3 ASN A 37 3.810 16.291 8.686 1.00 0.34 H new ATOM 0 HD21 ASN A 37 5.838 16.886 9.499 1.00 0.30 H new ATOM 0 HD22 ASN A 37 7.346 16.565 8.637 1.00 0.30 H new ATOM 524 N ASN A 38 4.497 14.660 4.730 1.00 0.26 N ATOM 525 CA ASN A 38 4.801 14.729 3.326 1.00 0.28 C ATOM 526 C ASN A 38 3.573 14.550 2.471 1.00 0.36 C ATOM 527 O ASN A 38 2.679 13.770 2.797 1.00 0.82 O ATOM 528 CB ASN A 38 5.777 13.629 2.969 1.00 0.21 C ATOM 529 CG ASN A 38 6.937 14.164 2.195 1.00 0.23 C ATOM 530 OD1 ASN A 38 6.883 14.303 0.976 1.00 0.25 O ATOM 531 ND2 ASN A 38 7.992 14.459 2.902 1.00 0.25 N ATOM 0 H ASN A 38 4.974 13.903 5.219 1.00 0.26 H new ATOM 0 HA ASN A 38 5.222 15.716 3.135 1.00 0.28 H new ATOM 0 HB2 ASN A 38 6.135 13.148 3.879 1.00 0.21 H new ATOM 0 HB3 ASN A 38 5.268 12.864 2.383 1.00 0.21 H new ATOM 0 HD21 ASN A 38 8.827 14.825 2.444 1.00 0.25 H new ATOM 0 HD22 ASN A 38 7.983 14.324 3.913 1.00 0.25 H new ATOM 538 N SER A 39 3.550 15.247 1.353 1.00 0.29 N ATOM 539 CA SER A 39 2.560 14.981 0.341 1.00 0.31 C ATOM 540 C SER A 39 2.998 13.762 -0.455 1.00 0.21 C ATOM 541 O SER A 39 2.316 13.342 -1.389 1.00 0.21 O ATOM 542 CB SER A 39 2.393 16.169 -0.586 1.00 0.43 C ATOM 543 OG SER A 39 2.632 17.389 0.099 1.00 1.39 O ATOM 0 H SER A 39 4.203 15.997 1.127 1.00 0.29 H new ATOM 0 HA SER A 39 1.599 14.796 0.821 1.00 0.31 H new ATOM 0 HB2 SER A 39 3.082 16.079 -1.426 1.00 0.43 H new ATOM 0 HB3 SER A 39 1.385 16.172 -1.000 1.00 0.43 H new ATOM 0 HG SER A 39 2.520 18.140 -0.521 1.00 1.39 H new ATOM 549 N ALA A 40 4.153 13.189 -0.075 1.00 0.15 N ATOM 550 CA ALA A 40 4.613 11.945 -0.657 1.00 0.12 C ATOM 551 C ALA A 40 3.633 10.847 -0.317 1.00 0.11 C ATOM 552 O ALA A 40 3.619 9.803 -0.936 1.00 0.14 O ATOM 553 CB ALA A 40 6.002 11.588 -0.151 1.00 0.10 C ATOM 0 H ALA A 40 4.775 13.578 0.633 1.00 0.15 H new ATOM 0 HA ALA A 40 4.673 12.061 -1.739 1.00 0.12 H new ATOM 0 HB1 ALA A 40 6.324 10.650 -0.603 1.00 0.10 H new ATOM 0 HB2 ALA A 40 6.702 12.379 -0.420 1.00 0.10 H new ATOM 0 HB3 ALA A 40 5.977 11.478 0.933 1.00 0.10 H new ATOM 559 N TRP A 41 2.806 11.111 0.675 1.00 0.10 N ATOM 560 CA TRP A 41 1.856 10.137 1.162 1.00 0.10 C ATOM 561 C TRP A 41 0.464 10.355 0.582 1.00 0.12 C ATOM 562 O TRP A 41 -0.417 9.504 0.725 1.00 0.15 O ATOM 563 CB TRP A 41 1.791 10.228 2.673 1.00 0.10 C ATOM 564 CG TRP A 41 3.081 9.896 3.352 1.00 0.10 C ATOM 565 CD1 TRP A 41 3.902 10.762 4.009 1.00 0.12 C ATOM 566 CD2 TRP A 41 3.711 8.611 3.431 1.00 0.09 C ATOM 567 NE1 TRP A 41 4.980 10.093 4.521 1.00 0.12 N ATOM 568 CE2 TRP A 41 4.889 8.773 4.177 1.00 0.10 C ATOM 569 CE3 TRP A 41 3.393 7.340 2.954 1.00 0.11 C ATOM 570 CZ2 TRP A 41 5.743 7.712 4.459 1.00 0.10 C ATOM 571 CZ3 TRP A 41 4.240 6.291 3.234 1.00 0.13 C ATOM 572 CH2 TRP A 41 5.404 6.483 3.985 1.00 0.12 C ATOM 0 H TRP A 41 2.775 12.006 1.164 1.00 0.10 H new ATOM 0 HA TRP A 41 2.193 9.149 0.847 1.00 0.10 H new ATOM 0 HB2 TRP A 41 1.492 11.238 2.955 1.00 0.10 H new ATOM 0 HB3 TRP A 41 1.016 9.553 3.036 1.00 0.10 H new ATOM 0 HD1 TRP A 41 3.727 11.823 4.111 1.00 0.12 H new ATOM 0 HE1 TRP A 41 5.730 10.512 5.071 1.00 0.12 H new ATOM 0 HE3 TRP A 41 2.496 7.181 2.374 1.00 0.11 H new ATOM 0 HZ2 TRP A 41 6.645 7.859 5.035 1.00 0.10 H new ATOM 0 HZ3 TRP A 41 4.001 5.304 2.868 1.00 0.13 H new ATOM 0 HH2 TRP A 41 6.046 5.640 4.193 1.00 0.12 H new ATOM 583 N ASP A 42 0.258 11.494 -0.058 1.00 0.11 N ATOM 584 CA ASP A 42 -1.052 11.833 -0.597 1.00 0.14 C ATOM 585 C ASP A 42 -1.188 11.323 -2.027 1.00 0.15 C ATOM 586 O ASP A 42 -0.731 11.972 -2.970 1.00 0.21 O ATOM 587 CB ASP A 42 -1.276 13.340 -0.543 1.00 0.21 C ATOM 588 CG ASP A 42 -2.684 13.738 -0.933 1.00 0.33 C ATOM 589 OD1 ASP A 42 -3.580 13.702 -0.065 1.00 0.50 O ATOM 590 OD2 ASP A 42 -2.906 14.070 -2.119 1.00 0.41 O1- ATOM 0 H ASP A 42 0.978 12.199 -0.218 1.00 0.11 H new ATOM 0 HA ASP A 42 -1.814 11.349 0.015 1.00 0.14 H new ATOM 0 HB2 ASP A 42 -1.068 13.698 0.465 1.00 0.21 H new ATOM 0 HB3 ASP A 42 -0.567 13.832 -1.208 1.00 0.21 H new ATOM 595 N PHE A 43 -1.786 10.138 -2.157 1.00 0.11 N ATOM 596 CA PHE A 43 -1.767 9.372 -3.409 1.00 0.10 C ATOM 597 C PHE A 43 -2.149 10.220 -4.628 1.00 0.12 C ATOM 598 O PHE A 43 -1.309 10.503 -5.487 1.00 0.14 O ATOM 599 CB PHE A 43 -2.792 8.233 -3.360 1.00 0.09 C ATOM 600 CG PHE A 43 -2.559 7.134 -2.377 1.00 0.08 C ATOM 601 CD1 PHE A 43 -2.369 7.377 -1.033 1.00 0.10 C ATOM 602 CD2 PHE A 43 -2.535 5.830 -2.829 1.00 0.07 C ATOM 603 CE1 PHE A 43 -2.149 6.335 -0.160 1.00 0.11 C ATOM 604 CE2 PHE A 43 -2.319 4.791 -1.968 1.00 0.09 C ATOM 605 CZ PHE A 43 -2.121 5.038 -0.632 1.00 0.06 C ATOM 0 H PHE A 43 -2.296 9.681 -1.401 1.00 0.11 H new ATOM 0 HA PHE A 43 -0.745 9.007 -3.508 1.00 0.10 H new ATOM 0 HB2 PHE A 43 -3.769 8.669 -3.151 1.00 0.09 H new ATOM 0 HB3 PHE A 43 -2.848 7.788 -4.354 1.00 0.09 H new ATOM 0 HD1 PHE A 43 -2.393 8.391 -0.663 1.00 0.10 H new ATOM 0 HD2 PHE A 43 -2.689 5.628 -3.879 1.00 0.07 H new ATOM 0 HE1 PHE A 43 -1.999 6.532 0.891 1.00 0.11 H new ATOM 0 HE2 PHE A 43 -2.304 3.777 -2.338 1.00 0.09 H new ATOM 0 HZ PHE A 43 -1.944 4.219 0.049 1.00 0.06 H new ATOM 615 N ALA A 44 -3.414 10.663 -4.633 1.00 0.13 N ATOM 616 CA ALA A 44 -4.010 11.453 -5.726 1.00 0.16 C ATOM 617 C ALA A 44 -5.539 11.503 -5.582 1.00 0.18 C ATOM 618 O ALA A 44 -6.062 12.156 -4.685 1.00 0.24 O ATOM 619 CB ALA A 44 -3.652 10.896 -7.102 1.00 0.16 C ATOM 0 H ALA A 44 -4.064 10.481 -3.868 1.00 0.13 H new ATOM 0 HA ALA A 44 -3.597 12.459 -5.649 1.00 0.16 H new ATOM 0 HB1 ALA A 44 -4.114 11.511 -7.875 1.00 0.16 H new ATOM 0 HB2 ALA A 44 -2.569 10.907 -7.228 1.00 0.16 H new ATOM 0 HB3 ALA A 44 -4.017 9.872 -7.186 1.00 0.16 H new ATOM 625 N ASP A 45 -6.250 10.784 -6.459 1.00 0.17 N ATOM 626 CA ASP A 45 -7.716 10.732 -6.424 1.00 0.20 C ATOM 627 C ASP A 45 -8.229 9.357 -6.829 1.00 0.16 C ATOM 628 O ASP A 45 -8.164 8.983 -8.000 1.00 0.19 O ATOM 629 CB ASP A 45 -8.323 11.779 -7.353 1.00 0.26 C ATOM 630 CG ASP A 45 -8.279 13.180 -6.783 1.00 1.04 C ATOM 631 OD1 ASP A 45 -7.312 13.915 -7.077 1.00 1.82 O ATOM 632 OD2 ASP A 45 -9.209 13.553 -6.037 1.00 1.18 O1- ATOM 0 H ASP A 45 -5.831 10.228 -7.205 1.00 0.17 H new ATOM 0 HA ASP A 45 -8.018 10.939 -5.397 1.00 0.20 H new ATOM 0 HB2 ASP A 45 -7.790 11.764 -8.304 1.00 0.26 H new ATOM 0 HB3 ASP A 45 -9.359 11.512 -7.563 1.00 0.26 H new ATOM 637 N GLY A 46 -8.746 8.607 -5.855 1.00 0.17 N ATOM 638 CA GLY A 46 -9.209 7.239 -6.103 1.00 0.16 C ATOM 639 C GLY A 46 -8.118 6.373 -6.693 1.00 0.12 C ATOM 640 O GLY A 46 -8.377 5.337 -7.297 1.00 0.16 O ATOM 0 H GLY A 46 -8.855 8.921 -4.891 1.00 0.17 H new ATOM 0 HA2 GLY A 46 -9.557 6.798 -5.169 1.00 0.16 H new ATOM 0 HA3 GLY A 46 -10.062 7.262 -6.782 1.00 0.16 H new ATOM 644 N VAL A 47 -6.891 6.808 -6.480 1.00 0.08 N ATOM 645 CA VAL A 47 -5.707 6.141 -6.979 1.00 0.06 C ATOM 646 C VAL A 47 -5.488 4.862 -6.207 1.00 0.05 C ATOM 647 O VAL A 47 -5.163 3.823 -6.766 1.00 0.06 O ATOM 648 CB VAL A 47 -4.501 7.080 -6.840 1.00 0.08 C ATOM 649 CG1 VAL A 47 -4.685 7.953 -5.631 1.00 0.11 C ATOM 650 CG2 VAL A 47 -3.196 6.307 -6.776 1.00 0.09 C ATOM 0 H VAL A 47 -6.687 7.652 -5.944 1.00 0.08 H new ATOM 0 HA VAL A 47 -5.833 5.890 -8.032 1.00 0.06 H new ATOM 0 HB VAL A 47 -4.444 7.713 -7.726 1.00 0.08 H new ATOM 0 HG11 VAL A 47 -3.829 8.621 -5.531 1.00 0.11 H new ATOM 0 HG12 VAL A 47 -5.594 8.543 -5.743 1.00 0.11 H new ATOM 0 HG13 VAL A 47 -4.765 7.329 -4.741 1.00 0.11 H new ATOM 0 HG21 VAL A 47 -2.364 7.005 -6.678 1.00 0.09 H new ATOM 0 HG22 VAL A 47 -3.212 5.637 -5.916 1.00 0.09 H new ATOM 0 HG23 VAL A 47 -3.074 5.723 -7.688 1.00 0.09 H new ATOM 660 N LEU A 48 -5.728 4.942 -4.918 1.00 0.06 N ATOM 661 CA LEU A 48 -5.628 3.797 -4.056 1.00 0.06 C ATOM 662 C LEU A 48 -6.778 2.874 -4.316 1.00 0.08 C ATOM 663 O LEU A 48 -6.626 1.666 -4.394 1.00 0.09 O ATOM 664 CB LEU A 48 -5.654 4.282 -2.632 1.00 0.08 C ATOM 665 CG LEU A 48 -5.658 3.198 -1.574 1.00 0.08 C ATOM 666 CD1 LEU A 48 -4.606 2.147 -1.891 1.00 0.08 C ATOM 667 CD2 LEU A 48 -5.438 3.811 -0.207 1.00 0.10 C ATOM 0 H LEU A 48 -5.997 5.803 -4.443 1.00 0.06 H new ATOM 0 HA LEU A 48 -4.702 3.253 -4.243 1.00 0.06 H new ATOM 0 HB2 LEU A 48 -4.787 4.922 -2.469 1.00 0.08 H new ATOM 0 HB3 LEU A 48 -6.539 4.903 -2.494 1.00 0.08 H new ATOM 0 HG LEU A 48 -6.629 2.702 -1.569 1.00 0.08 H new ATOM 0 HD11 LEU A 48 -4.620 1.374 -1.122 1.00 0.08 H new ATOM 0 HD12 LEU A 48 -4.821 1.698 -2.861 1.00 0.08 H new ATOM 0 HD13 LEU A 48 -3.622 2.614 -1.918 1.00 0.08 H new ATOM 0 HD21 LEU A 48 -5.442 3.026 0.549 1.00 0.10 H new ATOM 0 HD22 LEU A 48 -4.478 4.326 -0.190 1.00 0.10 H new ATOM 0 HD23 LEU A 48 -6.236 4.523 0.005 1.00 0.10 H new ATOM 679 N GLU A 49 -7.909 3.487 -4.520 1.00 0.09 N ATOM 680 CA GLU A 49 -9.147 2.791 -4.779 1.00 0.12 C ATOM 681 C GLU A 49 -9.062 2.039 -6.088 1.00 0.12 C ATOM 682 O GLU A 49 -9.851 1.155 -6.365 1.00 0.15 O ATOM 683 CB GLU A 49 -10.244 3.823 -4.829 1.00 0.17 C ATOM 684 CG GLU A 49 -10.507 4.441 -3.482 1.00 0.30 C ATOM 685 CD GLU A 49 -11.960 4.355 -3.095 1.00 0.99 C ATOM 686 OE1 GLU A 49 -12.723 5.264 -3.468 1.00 1.32 O ATOM 687 OE2 GLU A 49 -12.339 3.378 -2.423 1.00 1.49 O1- ATOM 0 H GLU A 49 -8.003 4.503 -4.512 1.00 0.09 H new ATOM 0 HA GLU A 49 -9.349 2.061 -3.995 1.00 0.12 H new ATOM 0 HB2 GLU A 49 -9.973 4.605 -5.538 1.00 0.17 H new ATOM 0 HB3 GLU A 49 -11.159 3.360 -5.199 1.00 0.17 H new ATOM 0 HG2 GLU A 49 -9.901 3.939 -2.728 1.00 0.30 H new ATOM 0 HG3 GLU A 49 -10.197 5.486 -3.496 1.00 0.30 H new ATOM 694 N GLN A 50 -8.075 2.413 -6.870 1.00 0.10 N ATOM 695 CA GLN A 50 -7.781 1.776 -8.122 1.00 0.11 C ATOM 696 C GLN A 50 -7.035 0.499 -7.894 1.00 0.10 C ATOM 697 O GLN A 50 -7.404 -0.571 -8.361 1.00 0.12 O ATOM 698 CB GLN A 50 -6.905 2.684 -8.924 1.00 0.11 C ATOM 699 CG GLN A 50 -7.673 3.422 -9.986 1.00 0.14 C ATOM 700 CD GLN A 50 -8.210 2.508 -11.081 1.00 0.21 C ATOM 701 OE1 GLN A 50 -7.605 1.336 -11.266 1.00 0.37 O flip ATOM 702 NE2 GLN A 50 -9.205 2.836 -11.729 1.00 0.20 N flip ATOM 0 H GLN A 50 -7.446 3.183 -6.644 1.00 0.10 H new ATOM 0 HA GLN A 50 -8.716 1.566 -8.641 1.00 0.11 H new ATOM 0 HB2 GLN A 50 -6.425 3.403 -8.260 1.00 0.11 H new ATOM 0 HB3 GLN A 50 -6.111 2.101 -9.391 1.00 0.11 H new ATOM 0 HG2 GLN A 50 -8.506 3.951 -9.522 1.00 0.14 H new ATOM 0 HG3 GLN A 50 -7.027 4.176 -10.435 1.00 0.14 H new ATOM 0 HE21 GLN A 50 -9.646 3.741 -11.564 1.00 0.20 H new ATOM 0 HE22 GLN A 50 -9.588 2.203 -12.431 1.00 0.20 H new ATOM 711 N ILE A 51 -5.965 0.663 -7.164 1.00 0.09 N ATOM 712 CA ILE A 51 -5.070 -0.406 -6.822 1.00 0.09 C ATOM 713 C ILE A 51 -5.801 -1.404 -5.957 1.00 0.11 C ATOM 714 O ILE A 51 -5.546 -2.601 -5.993 1.00 0.16 O ATOM 715 CB ILE A 51 -3.887 0.163 -6.050 1.00 0.08 C ATOM 716 CG1 ILE A 51 -3.388 1.423 -6.748 1.00 0.06 C ATOM 717 CG2 ILE A 51 -2.783 -0.871 -5.935 1.00 0.09 C ATOM 718 CD1 ILE A 51 -2.462 2.235 -5.893 1.00 0.06 C ATOM 0 H ILE A 51 -5.686 1.567 -6.782 1.00 0.09 H new ATOM 0 HA ILE A 51 -4.714 -0.898 -7.727 1.00 0.09 H new ATOM 0 HB ILE A 51 -4.203 0.423 -5.040 1.00 0.08 H new ATOM 0 HG12 ILE A 51 -2.874 1.144 -7.668 1.00 0.06 H new ATOM 0 HG13 ILE A 51 -4.242 2.037 -7.034 1.00 0.06 H new ATOM 0 HG21 ILE A 51 -1.945 -0.448 -5.381 1.00 0.09 H new ATOM 0 HG22 ILE A 51 -3.160 -1.749 -5.410 1.00 0.09 H new ATOM 0 HG23 ILE A 51 -2.450 -1.160 -6.932 1.00 0.09 H new ATOM 0 HD11 ILE A 51 -2.140 3.119 -6.443 1.00 0.06 H new ATOM 0 HD12 ILE A 51 -2.981 2.542 -4.985 1.00 0.06 H new ATOM 0 HD13 ILE A 51 -1.591 1.635 -5.628 1.00 0.06 H new ATOM 730 N LEU A 52 -6.715 -0.870 -5.177 1.00 0.09 N ATOM 731 CA LEU A 52 -7.587 -1.657 -4.335 1.00 0.10 C ATOM 732 C LEU A 52 -8.655 -2.341 -5.148 1.00 0.11 C ATOM 733 O LEU A 52 -8.939 -3.522 -4.956 1.00 0.13 O ATOM 734 CB LEU A 52 -8.208 -0.752 -3.305 1.00 0.10 C ATOM 735 CG LEU A 52 -7.232 -0.280 -2.258 1.00 0.09 C ATOM 736 CD1 LEU A 52 -7.865 0.811 -1.432 1.00 0.10 C ATOM 737 CD2 LEU A 52 -6.810 -1.454 -1.408 1.00 0.10 C ATOM 0 H LEU A 52 -6.875 0.135 -5.109 1.00 0.09 H new ATOM 0 HA LEU A 52 -7.004 -2.435 -3.842 1.00 0.10 H new ATOM 0 HB2 LEU A 52 -8.639 0.115 -3.806 1.00 0.10 H new ATOM 0 HB3 LEU A 52 -9.028 -1.278 -2.816 1.00 0.10 H new ATOM 0 HG LEU A 52 -6.341 0.135 -2.729 1.00 0.09 H new ATOM 0 HD11 LEU A 52 -7.158 1.151 -0.675 1.00 0.10 H new ATOM 0 HD12 LEU A 52 -8.135 1.646 -2.078 1.00 0.10 H new ATOM 0 HD13 LEU A 52 -8.760 0.425 -0.945 1.00 0.10 H new ATOM 0 HD21 LEU A 52 -6.104 -1.118 -0.649 1.00 0.10 H new ATOM 0 HD22 LEU A 52 -7.686 -1.886 -0.923 1.00 0.10 H new ATOM 0 HD23 LEU A 52 -6.335 -2.207 -2.037 1.00 0.10 H new ATOM 749 N ALA A 53 -9.222 -1.598 -6.074 1.00 0.12 N ATOM 750 CA ALA A 53 -10.212 -2.151 -6.986 1.00 0.14 C ATOM 751 C ALA A 53 -9.564 -3.273 -7.771 1.00 0.15 C ATOM 752 O ALA A 53 -10.189 -4.273 -8.127 1.00 0.18 O ATOM 753 CB ALA A 53 -10.729 -1.080 -7.930 1.00 0.16 C ATOM 0 H ALA A 53 -9.018 -0.609 -6.219 1.00 0.12 H new ATOM 0 HA ALA A 53 -11.061 -2.532 -6.418 1.00 0.14 H new ATOM 0 HB1 ALA A 53 -11.468 -1.514 -8.603 1.00 0.16 H new ATOM 0 HB2 ALA A 53 -11.190 -0.279 -7.353 1.00 0.16 H new ATOM 0 HB3 ALA A 53 -9.900 -0.677 -8.512 1.00 0.16 H new ATOM 759 N THR A 54 -8.281 -3.081 -7.999 1.00 0.15 N ATOM 760 CA THR A 54 -7.458 -4.029 -8.676 1.00 0.16 C ATOM 761 C THR A 54 -7.120 -5.210 -7.762 1.00 0.15 C ATOM 762 O THR A 54 -7.416 -6.341 -8.113 1.00 0.17 O ATOM 763 CB THR A 54 -6.196 -3.317 -9.197 1.00 0.18 C ATOM 764 OG1 THR A 54 -6.514 -2.607 -10.401 1.00 0.24 O ATOM 765 CG2 THR A 54 -5.044 -4.287 -9.450 1.00 0.24 C ATOM 0 H THR A 54 -7.783 -2.240 -7.708 1.00 0.15 H new ATOM 0 HA THR A 54 -7.997 -4.443 -9.529 1.00 0.16 H new ATOM 0 HB THR A 54 -5.864 -2.621 -8.426 1.00 0.18 H new ATOM 0 HG1 THR A 54 -6.885 -1.729 -10.175 1.00 0.24 H new ATOM 0 HG21 THR A 54 -4.178 -3.736 -9.816 1.00 0.24 H new ATOM 0 HG22 THR A 54 -4.785 -4.794 -8.521 1.00 0.24 H new ATOM 0 HG23 THR A 54 -5.346 -5.024 -10.194 1.00 0.24 H new ATOM 773 N SER A 55 -6.551 -4.944 -6.577 1.00 0.13 N ATOM 774 CA SER A 55 -6.162 -6.000 -5.642 1.00 0.13 C ATOM 775 C SER A 55 -7.301 -6.992 -5.406 1.00 0.11 C ATOM 776 O SER A 55 -7.089 -8.200 -5.431 1.00 0.13 O ATOM 777 CB SER A 55 -5.672 -5.398 -4.332 1.00 0.18 C ATOM 778 OG SER A 55 -6.376 -4.226 -4.016 1.00 0.90 O ATOM 0 H SER A 55 -6.351 -4.000 -6.246 1.00 0.13 H new ATOM 0 HA SER A 55 -5.340 -6.558 -6.090 1.00 0.13 H new ATOM 0 HB2 SER A 55 -5.791 -6.124 -3.528 1.00 0.18 H new ATOM 0 HB3 SER A 55 -4.607 -5.177 -4.406 1.00 0.18 H new ATOM 0 HG SER A 55 -6.024 -3.480 -4.546 1.00 0.90 H new ATOM 784 N ARG A 56 -8.511 -6.483 -5.213 1.00 0.10 N ATOM 785 CA ARG A 56 -9.685 -7.342 -5.046 1.00 0.10 C ATOM 786 C ARG A 56 -9.921 -8.180 -6.298 1.00 0.12 C ATOM 787 O ARG A 56 -10.127 -9.390 -6.216 1.00 0.17 O ATOM 788 CB ARG A 56 -10.921 -6.496 -4.760 1.00 0.11 C ATOM 789 CG ARG A 56 -10.764 -5.560 -3.591 1.00 0.14 C ATOM 790 CD ARG A 56 -11.597 -4.309 -3.799 1.00 0.17 C ATOM 791 NE ARG A 56 -13.000 -4.602 -4.080 1.00 1.28 N ATOM 792 CZ ARG A 56 -13.963 -3.681 -4.091 1.00 1.63 C ATOM 793 NH1 ARG A 56 -13.690 -2.424 -3.761 1.00 1.09 N1+ ATOM 794 NH2 ARG A 56 -15.203 -4.023 -4.420 1.00 2.73 N ATOM 0 H ARG A 56 -8.709 -5.483 -5.168 1.00 0.10 H new ATOM 0 HA ARG A 56 -9.501 -8.009 -4.204 1.00 0.10 H new ATOM 0 HB2 ARG A 56 -11.164 -5.914 -5.649 1.00 0.11 H new ATOM 0 HB3 ARG A 56 -11.766 -7.158 -4.572 1.00 0.11 H new ATOM 0 HG2 ARG A 56 -11.071 -6.060 -2.673 1.00 0.14 H new ATOM 0 HG3 ARG A 56 -9.715 -5.290 -3.471 1.00 0.14 H new ATOM 0 HD2 ARG A 56 -11.533 -3.683 -2.909 1.00 0.17 H new ATOM 0 HD3 ARG A 56 -11.179 -3.733 -4.624 1.00 0.17 H new ATOM 0 HE ARG A 56 -13.258 -5.568 -4.280 1.00 1.28 H new ATOM 0 HH11 ARG A 56 -12.740 -2.161 -3.498 1.00 1.09 H new ATOM 0 HH12 ARG A 56 -14.430 -1.722 -3.771 1.00 1.09 H new ATOM 0 HH21 ARG A 56 -15.418 -4.990 -4.664 1.00 2.73 H new ATOM 0 HH22 ARG A 56 -15.941 -3.319 -4.429 1.00 2.73 H new ATOM 808 N SER A 57 -9.877 -7.523 -7.449 1.00 0.13 N ATOM 809 CA SER A 57 -10.064 -8.181 -8.734 1.00 0.17 C ATOM 810 C SER A 57 -9.007 -9.267 -8.956 1.00 0.18 C ATOM 811 O SER A 57 -9.290 -10.330 -9.509 1.00 0.22 O ATOM 812 CB SER A 57 -9.996 -7.137 -9.842 1.00 0.22 C ATOM 813 OG SER A 57 -10.225 -7.711 -11.116 1.00 0.55 O ATOM 0 H SER A 57 -9.711 -6.519 -7.518 1.00 0.13 H new ATOM 0 HA SER A 57 -11.040 -8.665 -8.746 1.00 0.17 H new ATOM 0 HB2 SER A 57 -10.736 -6.359 -9.655 1.00 0.22 H new ATOM 0 HB3 SER A 57 -9.018 -6.656 -9.830 1.00 0.22 H new ATOM 0 HG SER A 57 -10.176 -7.014 -11.803 1.00 0.55 H new ATOM 819 N ARG A 58 -7.789 -8.977 -8.517 1.00 0.18 N ATOM 820 CA ARG A 58 -6.673 -9.908 -8.613 1.00 0.21 C ATOM 821 C ARG A 58 -6.899 -11.114 -7.720 1.00 0.18 C ATOM 822 O ARG A 58 -6.472 -12.228 -8.016 1.00 0.22 O ATOM 823 CB ARG A 58 -5.429 -9.205 -8.132 1.00 0.24 C ATOM 824 CG ARG A 58 -5.198 -7.883 -8.788 1.00 0.27 C ATOM 825 CD ARG A 58 -4.363 -8.044 -10.021 1.00 0.37 C ATOM 826 NE ARG A 58 -5.130 -8.504 -11.178 1.00 1.25 N ATOM 827 CZ ARG A 58 -4.584 -8.820 -12.350 1.00 1.56 C ATOM 828 NH1 ARG A 58 -3.273 -8.735 -12.521 1.00 1.28 N1+ ATOM 829 NH2 ARG A 58 -5.352 -9.223 -13.353 1.00 2.50 N ATOM 0 H ARG A 58 -7.547 -8.086 -8.083 1.00 0.18 H new ATOM 0 HA ARG A 58 -6.577 -10.238 -9.647 1.00 0.21 H new ATOM 0 HB2 ARG A 58 -5.498 -9.059 -7.054 1.00 0.24 H new ATOM 0 HB3 ARG A 58 -4.566 -9.846 -8.312 1.00 0.24 H new ATOM 0 HG2 ARG A 58 -6.154 -7.428 -9.047 1.00 0.27 H new ATOM 0 HG3 ARG A 58 -4.701 -7.207 -8.092 1.00 0.27 H new ATOM 0 HD2 ARG A 58 -3.892 -7.091 -10.261 1.00 0.37 H new ATOM 0 HD3 ARG A 58 -3.561 -8.754 -9.819 1.00 0.37 H new ATOM 0 HE ARG A 58 -6.142 -8.588 -11.081 1.00 1.25 H new ATOM 0 HH11 ARG A 58 -2.677 -8.426 -11.753 1.00 1.28 H new ATOM 0 HH12 ARG A 58 -2.859 -8.978 -13.421 1.00 1.28 H new ATOM 0 HH21 ARG A 58 -6.362 -9.291 -13.227 1.00 2.50 H new ATOM 0 HH22 ARG A 58 -4.933 -9.465 -14.251 1.00 2.50 H new ATOM 843 N GLY A 59 -7.582 -10.857 -6.625 1.00 0.14 N ATOM 844 CA GLY A 59 -7.835 -11.877 -5.630 1.00 0.15 C ATOM 845 C GLY A 59 -6.948 -11.691 -4.420 1.00 0.18 C ATOM 846 O GLY A 59 -6.755 -12.608 -3.624 1.00 0.24 O ATOM 0 H GLY A 59 -7.975 -9.943 -6.400 1.00 0.14 H new ATOM 0 HA2 GLY A 59 -8.881 -11.841 -5.326 1.00 0.15 H new ATOM 0 HA3 GLY A 59 -7.662 -12.862 -6.063 1.00 0.15 H new ATOM 850 N TYR A 60 -6.409 -10.488 -4.292 1.00 0.16 N ATOM 851 CA TYR A 60 -5.576 -10.130 -3.163 1.00 0.17 C ATOM 852 C TYR A 60 -6.452 -9.916 -1.938 1.00 0.15 C ATOM 853 O TYR A 60 -6.192 -10.457 -0.863 1.00 0.18 O ATOM 854 CB TYR A 60 -4.800 -8.851 -3.485 1.00 0.16 C ATOM 855 CG TYR A 60 -3.585 -9.049 -4.369 1.00 0.18 C ATOM 856 CD1 TYR A 60 -3.510 -8.501 -5.644 1.00 0.27 C ATOM 857 CD2 TYR A 60 -2.521 -9.813 -3.933 1.00 0.45 C ATOM 858 CE1 TYR A 60 -2.408 -8.713 -6.448 1.00 0.26 C ATOM 859 CE2 TYR A 60 -1.418 -10.029 -4.719 1.00 0.51 C ATOM 860 CZ TYR A 60 -1.352 -9.347 -5.999 1.00 0.28 C ATOM 861 OH TYR A 60 -0.259 -9.688 -6.781 1.00 0.35 O ATOM 0 H TYR A 60 -6.539 -9.736 -4.969 1.00 0.16 H new ATOM 0 HA TYR A 60 -4.867 -10.933 -2.960 1.00 0.17 H new ATOM 0 HB2 TYR A 60 -5.475 -8.147 -3.972 1.00 0.16 H new ATOM 0 HB3 TYR A 60 -4.480 -8.392 -2.550 1.00 0.16 H new ATOM 0 HD1 TYR A 60 -4.328 -7.899 -6.012 1.00 0.27 H new ATOM 0 HD2 TYR A 60 -2.558 -10.252 -2.947 1.00 0.45 H new ATOM 0 HE1 TYR A 60 -2.416 -8.350 -7.465 1.00 0.26 H new ATOM 0 HE2 TYR A 60 -0.624 -10.686 -4.396 1.00 0.51 H new ATOM 0 HH TYR A 60 0.405 -10.153 -6.230 1.00 0.35 H new ATOM 871 N ILE A 61 -7.509 -9.136 -2.129 1.00 0.12 N ATOM 872 CA ILE A 61 -8.412 -8.766 -1.062 1.00 0.12 C ATOM 873 C ILE A 61 -9.852 -8.763 -1.529 1.00 0.11 C ATOM 874 O ILE A 61 -10.180 -9.188 -2.636 1.00 0.11 O ATOM 875 CB ILE A 61 -8.119 -7.349 -0.588 1.00 0.10 C ATOM 876 CG1 ILE A 61 -7.915 -6.462 -1.813 1.00 0.09 C ATOM 877 CG2 ILE A 61 -6.914 -7.323 0.337 1.00 0.11 C ATOM 878 CD1 ILE A 61 -7.993 -4.986 -1.520 1.00 0.11 C ATOM 0 H ILE A 61 -7.760 -8.743 -3.036 1.00 0.12 H new ATOM 0 HA ILE A 61 -8.267 -9.498 -0.267 1.00 0.12 H new ATOM 0 HB ILE A 61 -8.960 -6.968 -0.009 1.00 0.10 H new ATOM 0 HG12 ILE A 61 -6.942 -6.684 -2.252 1.00 0.09 H new ATOM 0 HG13 ILE A 61 -8.667 -6.714 -2.561 1.00 0.09 H new ATOM 0 HG21 ILE A 61 -6.726 -6.299 0.661 1.00 0.11 H new ATOM 0 HG22 ILE A 61 -7.110 -7.949 1.207 1.00 0.11 H new ATOM 0 HG23 ILE A 61 -6.040 -7.702 -0.193 1.00 0.11 H new ATOM 0 HD11 ILE A 61 -7.838 -4.424 -2.441 1.00 0.11 H new ATOM 0 HD12 ILE A 61 -8.975 -4.748 -1.110 1.00 0.11 H new ATOM 0 HD13 ILE A 61 -7.223 -4.717 -0.797 1.00 0.11 H new ATOM 890 N THR A 62 -10.687 -8.258 -0.651 1.00 0.12 N ATOM 891 CA THR A 62 -12.082 -8.013 -0.925 1.00 0.12 C ATOM 892 C THR A 62 -12.482 -6.639 -0.398 1.00 0.13 C ATOM 893 O THR A 62 -12.001 -6.222 0.651 1.00 0.13 O ATOM 894 CB THR A 62 -12.951 -9.102 -0.279 1.00 0.14 C ATOM 895 OG1 THR A 62 -13.187 -10.171 -1.208 1.00 0.16 O ATOM 896 CG2 THR A 62 -14.263 -8.540 0.241 1.00 0.16 C ATOM 0 H THR A 62 -10.408 -8.000 0.296 1.00 0.12 H new ATOM 0 HA THR A 62 -12.239 -8.038 -2.003 1.00 0.12 H new ATOM 0 HB THR A 62 -12.405 -9.497 0.578 1.00 0.14 H new ATOM 0 HG1 THR A 62 -13.741 -10.858 -0.782 1.00 0.16 H new ATOM 0 HG21 THR A 62 -14.849 -9.341 0.691 1.00 0.16 H new ATOM 0 HG22 THR A 62 -14.060 -7.775 0.990 1.00 0.16 H new ATOM 0 HG23 THR A 62 -14.823 -8.100 -0.584 1.00 0.16 H new ATOM 904 N GLY A 63 -13.346 -5.952 -1.143 1.00 0.15 N ATOM 905 CA GLY A 63 -13.901 -4.670 -0.722 1.00 0.17 C ATOM 906 C GLY A 63 -12.892 -3.754 -0.058 1.00 0.17 C ATOM 907 O GLY A 63 -11.884 -3.373 -0.657 1.00 0.24 O ATOM 0 H GLY A 63 -13.680 -6.269 -2.053 1.00 0.15 H new ATOM 0 HA2 GLY A 63 -14.321 -4.163 -1.591 1.00 0.17 H new ATOM 0 HA3 GLY A 63 -14.724 -4.851 -0.030 1.00 0.17 H new ATOM 911 N ASP A 64 -13.172 -3.407 1.188 1.00 0.14 N ATOM 912 CA ASP A 64 -12.272 -2.599 1.990 1.00 0.14 C ATOM 913 C ASP A 64 -11.605 -3.446 3.058 1.00 0.11 C ATOM 914 O ASP A 64 -11.020 -2.926 4.002 1.00 0.13 O ATOM 915 CB ASP A 64 -13.020 -1.444 2.652 1.00 0.19 C ATOM 916 CG ASP A 64 -14.203 -1.901 3.491 1.00 1.30 C ATOM 917 OD1 ASP A 64 -14.000 -2.215 4.684 1.00 2.21 O ATOM 918 OD2 ASP A 64 -15.336 -1.962 2.969 1.00 1.57 O1- ATOM 0 H ASP A 64 -14.029 -3.678 1.670 1.00 0.14 H new ATOM 0 HA ASP A 64 -11.510 -2.192 1.326 1.00 0.14 H new ATOM 0 HB2 ASP A 64 -12.329 -0.886 3.283 1.00 0.19 H new ATOM 0 HB3 ASP A 64 -13.372 -0.758 1.881 1.00 0.19 H new ATOM 923 N GLN A 65 -11.692 -4.754 2.891 1.00 0.10 N ATOM 924 CA GLN A 65 -11.091 -5.712 3.798 1.00 0.10 C ATOM 925 C GLN A 65 -9.596 -5.819 3.578 1.00 0.08 C ATOM 926 O GLN A 65 -9.027 -6.891 3.639 1.00 0.09 O ATOM 927 CB GLN A 65 -11.733 -7.070 3.648 1.00 0.11 C ATOM 928 CG GLN A 65 -13.218 -6.977 3.416 1.00 0.16 C ATOM 929 CD GLN A 65 -14.003 -6.706 4.666 1.00 0.28 C ATOM 930 OE1 GLN A 65 -14.384 -7.622 5.394 1.00 0.66 O ATOM 931 NE2 GLN A 65 -14.277 -5.444 4.904 1.00 0.34 N ATOM 0 H GLN A 65 -12.189 -5.185 2.111 1.00 0.10 H new ATOM 0 HA GLN A 65 -11.262 -5.351 4.812 1.00 0.10 H new ATOM 0 HB2 GLN A 65 -11.270 -7.599 2.815 1.00 0.11 H new ATOM 0 HB3 GLN A 65 -11.544 -7.660 4.545 1.00 0.11 H new ATOM 0 HG2 GLN A 65 -13.416 -6.185 2.693 1.00 0.16 H new ATOM 0 HG3 GLN A 65 -13.567 -7.909 2.972 1.00 0.16 H new ATOM 0 HE21 GLN A 65 -13.938 -4.720 4.270 1.00 0.34 H new ATOM 0 HE22 GLN A 65 -14.829 -5.188 5.723 1.00 0.34 H new ATOM 940 N TYR A 66 -8.986 -4.726 3.243 1.00 0.07 N ATOM 941 CA TYR A 66 -7.568 -4.708 3.011 1.00 0.06 C ATOM 942 C TYR A 66 -6.886 -4.008 4.152 1.00 0.05 C ATOM 943 O TYR A 66 -7.524 -3.303 4.920 1.00 0.05 O ATOM 944 CB TYR A 66 -7.241 -3.978 1.728 1.00 0.07 C ATOM 945 CG TYR A 66 -7.634 -2.521 1.745 1.00 0.07 C ATOM 946 CD1 TYR A 66 -6.686 -1.537 1.984 1.00 0.08 C ATOM 947 CD2 TYR A 66 -8.944 -2.131 1.516 1.00 0.08 C ATOM 948 CE1 TYR A 66 -7.035 -0.203 1.991 1.00 0.09 C ATOM 949 CE2 TYR A 66 -9.304 -0.799 1.529 1.00 0.09 C ATOM 950 CZ TYR A 66 -8.348 0.159 1.766 1.00 0.09 C ATOM 951 OH TYR A 66 -8.705 1.486 1.760 1.00 0.11 O ATOM 0 H TYR A 66 -9.448 -3.825 3.122 1.00 0.07 H new ATOM 0 HA TYR A 66 -7.220 -5.738 2.931 1.00 0.06 H new ATOM 0 HB2 TYR A 66 -6.170 -4.055 1.539 1.00 0.07 H new ATOM 0 HB3 TYR A 66 -7.747 -4.473 0.899 1.00 0.07 H new ATOM 0 HD1 TYR A 66 -5.660 -1.820 2.167 1.00 0.08 H new ATOM 0 HD2 TYR A 66 -9.696 -2.882 1.324 1.00 0.08 H new ATOM 0 HE1 TYR A 66 -6.286 0.554 2.171 1.00 0.09 H new ATOM 0 HE2 TYR A 66 -10.330 -0.511 1.354 1.00 0.09 H new ATOM 0 HH TYR A 66 -9.297 1.669 2.519 1.00 0.11 H new ATOM 961 N ILE A 67 -5.599 -4.187 4.252 1.00 0.05 N ATOM 962 CA ILE A 67 -4.834 -3.480 5.235 1.00 0.05 C ATOM 963 C ILE A 67 -3.681 -2.783 4.568 1.00 0.05 C ATOM 964 O ILE A 67 -2.683 -3.381 4.228 1.00 0.06 O ATOM 965 CB ILE A 67 -4.297 -4.409 6.333 1.00 0.05 C ATOM 966 CG1 ILE A 67 -5.448 -5.000 7.132 1.00 0.06 C ATOM 967 CG2 ILE A 67 -3.320 -3.662 7.228 1.00 0.06 C ATOM 968 CD1 ILE A 67 -5.015 -6.024 8.142 1.00 0.07 C ATOM 0 H ILE A 67 -5.058 -4.819 3.662 1.00 0.05 H new ATOM 0 HA ILE A 67 -5.498 -2.756 5.708 1.00 0.05 H new ATOM 0 HB ILE A 67 -3.756 -5.233 5.869 1.00 0.05 H new ATOM 0 HG12 ILE A 67 -5.974 -4.195 7.645 1.00 0.06 H new ATOM 0 HG13 ILE A 67 -6.159 -5.458 6.445 1.00 0.06 H new ATOM 0 HG21 ILE A 67 -2.948 -4.334 8.001 1.00 0.06 H new ATOM 0 HG22 ILE A 67 -2.484 -3.299 6.630 1.00 0.06 H new ATOM 0 HG23 ILE A 67 -3.827 -2.817 7.694 1.00 0.06 H new ATOM 0 HD11 ILE A 67 -5.888 -6.402 8.674 1.00 0.07 H new ATOM 0 HD12 ILE A 67 -4.515 -6.848 7.633 1.00 0.07 H new ATOM 0 HD13 ILE A 67 -4.327 -5.566 8.853 1.00 0.07 H new ATOM 980 N LEU A 68 -3.827 -1.522 4.373 1.00 0.05 N ATOM 981 CA LEU A 68 -2.796 -0.754 3.736 1.00 0.06 C ATOM 982 C LEU A 68 -1.937 -0.104 4.817 1.00 0.07 C ATOM 983 O LEU A 68 -2.412 0.114 5.929 1.00 0.11 O ATOM 984 CB LEU A 68 -3.454 0.269 2.844 1.00 0.06 C ATOM 985 CG LEU A 68 -2.535 1.272 2.179 1.00 0.07 C ATOM 986 CD1 LEU A 68 -1.944 0.687 0.911 1.00 0.09 C ATOM 987 CD2 LEU A 68 -3.292 2.549 1.896 1.00 0.10 C ATOM 0 H LEU A 68 -4.653 -0.989 4.644 1.00 0.05 H new ATOM 0 HA LEU A 68 -2.147 -1.378 3.121 1.00 0.06 H new ATOM 0 HB2 LEU A 68 -4.004 -0.260 2.065 1.00 0.06 H new ATOM 0 HB3 LEU A 68 -4.187 0.817 3.436 1.00 0.06 H new ATOM 0 HG LEU A 68 -1.709 1.506 2.851 1.00 0.07 H new ATOM 0 HD11 LEU A 68 -1.286 1.420 0.445 1.00 0.09 H new ATOM 0 HD12 LEU A 68 -1.374 -0.209 1.155 1.00 0.09 H new ATOM 0 HD13 LEU A 68 -2.747 0.429 0.221 1.00 0.09 H new ATOM 0 HD21 LEU A 68 -2.627 3.268 1.418 1.00 0.10 H new ATOM 0 HD22 LEU A 68 -4.132 2.335 1.235 1.00 0.10 H new ATOM 0 HD23 LEU A 68 -3.664 2.966 2.832 1.00 0.10 H new ATOM 999 N GLU A 69 -0.676 0.158 4.525 1.00 0.07 N ATOM 1000 CA GLU A 69 0.209 0.773 5.504 1.00 0.08 C ATOM 1001 C GLU A 69 1.234 1.670 4.847 1.00 0.08 C ATOM 1002 O GLU A 69 1.705 1.390 3.745 1.00 0.09 O ATOM 1003 CB GLU A 69 0.920 -0.308 6.310 1.00 0.11 C ATOM 1004 CG GLU A 69 0.266 -0.598 7.645 1.00 0.17 C ATOM 1005 CD GLU A 69 0.535 0.505 8.650 1.00 0.42 C ATOM 1006 OE1 GLU A 69 1.456 0.341 9.477 1.00 0.93 O ATOM 1007 OE2 GLU A 69 -0.141 1.554 8.601 1.00 0.76 O1- ATOM 0 H GLU A 69 -0.241 -0.043 3.624 1.00 0.07 H new ATOM 0 HA GLU A 69 -0.403 1.388 6.164 1.00 0.08 H new ATOM 0 HB2 GLU A 69 0.951 -1.226 5.723 1.00 0.11 H new ATOM 0 HB3 GLU A 69 1.953 -0.003 6.479 1.00 0.11 H new ATOM 0 HG2 GLU A 69 -0.809 -0.711 7.507 1.00 0.17 H new ATOM 0 HG3 GLU A 69 0.639 -1.545 8.035 1.00 0.17 H new ATOM 1014 N ARG A 70 1.559 2.763 5.524 1.00 0.10 N ATOM 1015 CA ARG A 70 2.634 3.633 5.084 1.00 0.10 C ATOM 1016 C ARG A 70 3.960 2.947 5.297 1.00 0.09 C ATOM 1017 O ARG A 70 4.208 2.368 6.357 1.00 0.10 O ATOM 1018 CB ARG A 70 2.634 4.961 5.836 1.00 0.14 C ATOM 1019 CG ARG A 70 1.269 5.595 5.974 1.00 0.40 C ATOM 1020 CD ARG A 70 0.609 5.229 7.297 1.00 0.30 C ATOM 1021 NE ARG A 70 -0.546 6.069 7.594 1.00 0.84 N ATOM 1022 CZ ARG A 70 -1.405 5.826 8.584 1.00 1.21 C ATOM 1023 NH1 ARG A 70 -1.241 4.764 9.363 1.00 1.48 N1+ ATOM 1024 NH2 ARG A 70 -2.423 6.647 8.796 1.00 1.74 N ATOM 0 H ARG A 70 1.092 3.066 6.379 1.00 0.10 H new ATOM 0 HA ARG A 70 2.478 3.841 4.026 1.00 0.10 H new ATOM 0 HB2 ARG A 70 3.051 4.802 6.831 1.00 0.14 H new ATOM 0 HB3 ARG A 70 3.295 5.658 5.321 1.00 0.14 H new ATOM 0 HG2 ARG A 70 1.362 6.679 5.901 1.00 0.40 H new ATOM 0 HG3 ARG A 70 0.633 5.274 5.149 1.00 0.40 H new ATOM 0 HD2 ARG A 70 0.297 4.185 7.268 1.00 0.30 H new ATOM 0 HD3 ARG A 70 1.339 5.322 8.102 1.00 0.30 H new ATOM 0 HE ARG A 70 -0.706 6.890 7.010 1.00 0.84 H new ATOM 0 HH11 ARG A 70 -0.456 4.132 9.205 1.00 1.48 H new ATOM 0 HH12 ARG A 70 -1.900 4.580 10.120 1.00 1.48 H new ATOM 0 HH21 ARG A 70 -2.550 7.466 8.201 1.00 1.74 H new ATOM 0 HH22 ARG A 70 -3.080 6.460 9.554 1.00 1.74 H new ATOM 1038 N VAL A 71 4.804 3.012 4.292 1.00 0.07 N ATOM 1039 CA VAL A 71 6.043 2.281 4.302 1.00 0.07 C ATOM 1040 C VAL A 71 7.227 3.179 4.027 1.00 0.07 C ATOM 1041 O VAL A 71 8.081 3.334 4.882 1.00 0.08 O ATOM 1042 CB VAL A 71 5.999 1.166 3.259 1.00 0.08 C ATOM 1043 CG1 VAL A 71 7.276 0.355 3.269 1.00 0.07 C ATOM 1044 CG2 VAL A 71 4.792 0.282 3.494 1.00 0.11 C ATOM 0 H VAL A 71 4.649 3.570 3.452 1.00 0.07 H new ATOM 0 HA VAL A 71 6.165 1.856 5.298 1.00 0.07 H new ATOM 0 HB VAL A 71 5.910 1.621 2.273 1.00 0.08 H new ATOM 0 HG11 VAL A 71 7.214 -0.431 2.516 1.00 0.07 H new ATOM 0 HG12 VAL A 71 8.122 1.005 3.046 1.00 0.07 H new ATOM 0 HG13 VAL A 71 7.414 -0.095 4.252 1.00 0.07 H new ATOM 0 HG21 VAL A 71 4.770 -0.510 2.745 1.00 0.11 H new ATOM 0 HG22 VAL A 71 4.853 -0.160 4.488 1.00 0.11 H new ATOM 0 HG23 VAL A 71 3.883 0.879 3.418 1.00 0.11 H new ATOM 1054 N ASN A 72 7.272 3.783 2.851 1.00 0.06 N ATOM 1055 CA ASN A 72 8.474 4.485 2.430 1.00 0.07 C ATOM 1056 C ASN A 72 8.154 5.722 1.621 1.00 0.07 C ATOM 1057 O ASN A 72 7.060 5.862 1.088 1.00 0.08 O ATOM 1058 CB ASN A 72 9.321 3.540 1.601 1.00 0.10 C ATOM 1059 CG ASN A 72 10.733 4.020 1.337 1.00 0.12 C ATOM 1060 OD1 ASN A 72 10.979 4.833 0.455 1.00 0.13 O ATOM 1061 ND2 ASN A 72 11.678 3.475 2.077 1.00 0.14 N ATOM 0 H ASN A 72 6.504 3.802 2.180 1.00 0.06 H new ATOM 0 HA ASN A 72 9.013 4.809 3.320 1.00 0.07 H new ATOM 0 HB2 ASN A 72 9.369 2.577 2.109 1.00 0.10 H new ATOM 0 HB3 ASN A 72 8.824 3.373 0.645 1.00 0.10 H new ATOM 0 HD21 ASN A 72 12.654 3.727 1.924 1.00 0.14 H new ATOM 0 HD22 ASN A 72 11.433 2.801 2.802 1.00 0.14 H new ATOM 1068 N ILE A 73 9.117 6.619 1.541 1.00 0.08 N ATOM 1069 CA ILE A 73 9.020 7.747 0.628 1.00 0.08 C ATOM 1070 C ILE A 73 10.201 7.728 -0.324 1.00 0.09 C ATOM 1071 O ILE A 73 11.333 8.015 0.062 1.00 0.11 O ATOM 1072 CB ILE A 73 8.957 9.126 1.330 1.00 0.08 C ATOM 1073 CG1 ILE A 73 7.654 9.308 2.104 1.00 0.08 C ATOM 1074 CG2 ILE A 73 9.082 10.234 0.302 1.00 0.09 C ATOM 1075 CD1 ILE A 73 7.587 10.614 2.871 1.00 0.10 C ATOM 0 H ILE A 73 9.974 6.592 2.094 1.00 0.08 H new ATOM 0 HA ILE A 73 8.076 7.627 0.096 1.00 0.08 H new ATOM 0 HB ILE A 73 9.785 9.172 2.037 1.00 0.08 H new ATOM 0 HG12 ILE A 73 6.817 9.261 1.408 1.00 0.08 H new ATOM 0 HG13 ILE A 73 7.536 8.479 2.802 1.00 0.08 H new ATOM 0 HG21 ILE A 73 9.037 11.201 0.802 1.00 0.09 H new ATOM 0 HG22 ILE A 73 10.034 10.140 -0.221 1.00 0.09 H new ATOM 0 HG23 ILE A 73 8.265 10.158 -0.416 1.00 0.09 H new ATOM 0 HD11 ILE A 73 6.635 10.678 3.398 1.00 0.10 H new ATOM 0 HD12 ILE A 73 8.404 10.655 3.591 1.00 0.10 H new ATOM 0 HD13 ILE A 73 7.674 11.449 2.176 1.00 0.10 H new ATOM 1087 N VAL A 74 9.932 7.369 -1.564 1.00 0.10 N ATOM 1088 CA VAL A 74 10.972 7.332 -2.581 1.00 0.13 C ATOM 1089 C VAL A 74 10.794 8.504 -3.520 1.00 0.15 C ATOM 1090 O VAL A 74 9.884 8.496 -4.342 1.00 0.15 O ATOM 1091 CB VAL A 74 10.953 6.032 -3.412 1.00 0.15 C ATOM 1092 CG1 VAL A 74 12.062 6.053 -4.453 1.00 0.18 C ATOM 1093 CG2 VAL A 74 11.089 4.810 -2.523 1.00 0.24 C ATOM 0 H VAL A 74 9.005 7.099 -1.894 1.00 0.10 H new ATOM 0 HA VAL A 74 11.928 7.380 -2.060 1.00 0.13 H new ATOM 0 HB VAL A 74 9.991 5.973 -3.921 1.00 0.15 H new ATOM 0 HG11 VAL A 74 12.036 5.129 -5.031 1.00 0.18 H new ATOM 0 HG12 VAL A 74 11.919 6.903 -5.120 1.00 0.18 H new ATOM 0 HG13 VAL A 74 13.027 6.142 -3.955 1.00 0.18 H new ATOM 0 HG21 VAL A 74 11.072 3.910 -3.137 1.00 0.24 H new ATOM 0 HG22 VAL A 74 12.031 4.860 -1.978 1.00 0.24 H new ATOM 0 HG23 VAL A 74 10.261 4.781 -1.815 1.00 0.24 H new ATOM 1103 N ASN A 75 11.627 9.528 -3.359 1.00 0.20 N ATOM 1104 CA ASN A 75 11.554 10.731 -4.194 1.00 0.25 C ATOM 1105 C ASN A 75 10.253 11.501 -3.916 1.00 0.20 C ATOM 1106 O ASN A 75 9.968 12.536 -4.517 1.00 0.25 O ATOM 1107 CB ASN A 75 11.641 10.290 -5.675 1.00 0.29 C ATOM 1108 CG ASN A 75 11.021 11.251 -6.670 1.00 0.33 C ATOM 1109 OD1 ASN A 75 9.700 11.192 -6.805 1.00 0.39 O flip ATOM 1110 ND2 ASN A 75 11.718 12.058 -7.287 1.00 0.31 N flip ATOM 0 H ASN A 75 12.365 9.552 -2.655 1.00 0.20 H new ATOM 0 HA ASN A 75 12.379 11.405 -3.964 1.00 0.25 H new ATOM 0 HB2 ASN A 75 12.690 10.149 -5.935 1.00 0.29 H new ATOM 0 HB3 ASN A 75 11.154 9.320 -5.778 1.00 0.29 H new ATOM 0 HD21 ASN A 75 12.729 12.067 -7.152 1.00 0.31 H new ATOM 0 HD22 ASN A 75 11.284 12.717 -7.933 1.00 0.31 H new ATOM 1117 N GLY A 76 9.530 11.066 -2.903 1.00 0.13 N ATOM 1118 CA GLY A 76 8.213 11.609 -2.666 1.00 0.10 C ATOM 1119 C GLY A 76 7.115 10.765 -3.292 1.00 0.09 C ATOM 1120 O GLY A 76 5.973 11.195 -3.373 1.00 0.11 O ATOM 0 H GLY A 76 9.828 10.349 -2.242 1.00 0.13 H new ATOM 0 HA2 GLY A 76 8.042 11.684 -1.592 1.00 0.10 H new ATOM 0 HA3 GLY A 76 8.163 12.621 -3.068 1.00 0.10 H new ATOM 1124 N ASN A 77 7.456 9.557 -3.721 1.00 0.09 N ATOM 1125 CA ASN A 77 6.500 8.653 -4.360 1.00 0.10 C ATOM 1126 C ASN A 77 5.851 7.730 -3.340 1.00 0.09 C ATOM 1127 O ASN A 77 5.593 6.575 -3.645 1.00 0.10 O ATOM 1128 CB ASN A 77 7.181 7.825 -5.448 1.00 0.14 C ATOM 1129 CG ASN A 77 7.440 8.619 -6.709 1.00 0.23 C ATOM 1130 OD1 ASN A 77 6.725 9.570 -7.015 1.00 0.38 O ATOM 1131 ND2 ASN A 77 8.462 8.232 -7.452 1.00 0.36 N ATOM 0 H ASN A 77 8.398 9.174 -3.638 1.00 0.09 H new ATOM 0 HA ASN A 77 5.723 9.266 -4.816 1.00 0.10 H new ATOM 0 HB2 ASN A 77 8.126 7.438 -5.067 1.00 0.14 H new ATOM 0 HB3 ASN A 77 6.557 6.964 -5.687 1.00 0.14 H new ATOM 0 HD21 ASN A 77 8.682 8.729 -8.315 1.00 0.36 H new ATOM 0 HD22 ASN A 77 9.031 7.437 -7.162 1.00 0.36 H new ATOM 1138 N GLY A 78 5.592 8.279 -2.150 1.00 0.07 N ATOM 1139 CA GLY A 78 5.183 7.509 -0.962 1.00 0.07 C ATOM 1140 C GLY A 78 4.608 6.136 -1.240 1.00 0.06 C ATOM 1141 O GLY A 78 3.544 5.996 -1.847 1.00 0.08 O ATOM 0 H GLY A 78 5.660 9.282 -1.978 1.00 0.07 H new ATOM 0 HA2 GLY A 78 6.048 7.396 -0.309 1.00 0.07 H new ATOM 0 HA3 GLY A 78 4.442 8.089 -0.412 1.00 0.07 H new ATOM 1145 N TYR A 79 5.317 5.130 -0.767 1.00 0.06 N ATOM 1146 CA TYR A 79 4.960 3.747 -1.015 1.00 0.05 C ATOM 1147 C TYR A 79 4.164 3.185 0.135 1.00 0.06 C ATOM 1148 O TYR A 79 4.491 3.382 1.310 1.00 0.06 O ATOM 1149 CB TYR A 79 6.202 2.892 -1.281 1.00 0.06 C ATOM 1150 CG TYR A 79 6.780 3.124 -2.658 1.00 0.07 C ATOM 1151 CD1 TYR A 79 6.758 2.127 -3.625 1.00 0.09 C ATOM 1152 CD2 TYR A 79 7.308 4.358 -3.005 1.00 0.11 C ATOM 1153 CE1 TYR A 79 7.235 2.353 -4.885 1.00 0.13 C ATOM 1154 CE2 TYR A 79 7.799 4.596 -4.268 1.00 0.15 C ATOM 1155 CZ TYR A 79 7.758 3.593 -5.212 1.00 0.15 C ATOM 1156 OH TYR A 79 8.225 3.833 -6.486 1.00 0.19 O ATOM 0 H TYR A 79 6.157 5.248 -0.200 1.00 0.06 H new ATOM 0 HA TYR A 79 4.337 3.720 -1.909 1.00 0.05 H new ATOM 0 HB2 TYR A 79 6.960 3.115 -0.530 1.00 0.06 H new ATOM 0 HB3 TYR A 79 5.944 1.839 -1.171 1.00 0.06 H new ATOM 0 HD1 TYR A 79 6.357 1.156 -3.376 1.00 0.09 H new ATOM 0 HD2 TYR A 79 7.334 5.148 -2.269 1.00 0.11 H new ATOM 0 HE1 TYR A 79 7.204 1.566 -5.624 1.00 0.13 H new ATOM 0 HE2 TYR A 79 8.213 5.562 -4.518 1.00 0.15 H new ATOM 0 HH TYR A 79 8.556 4.753 -6.545 1.00 0.19 H new ATOM 1166 N TYR A 80 3.113 2.498 -0.234 1.00 0.07 N ATOM 1167 CA TYR A 80 2.196 1.910 0.704 1.00 0.07 C ATOM 1168 C TYR A 80 2.136 0.417 0.483 1.00 0.09 C ATOM 1169 O TYR A 80 2.121 -0.041 -0.652 1.00 0.13 O ATOM 1170 CB TYR A 80 0.812 2.505 0.506 1.00 0.07 C ATOM 1171 CG TYR A 80 0.635 3.885 1.082 1.00 0.07 C ATOM 1172 CD1 TYR A 80 1.137 4.984 0.405 1.00 0.09 C ATOM 1173 CD2 TYR A 80 -0.006 4.093 2.300 1.00 0.09 C ATOM 1174 CE1 TYR A 80 1.013 6.255 0.919 1.00 0.11 C ATOM 1175 CE2 TYR A 80 -0.140 5.367 2.817 1.00 0.11 C ATOM 1176 CZ TYR A 80 0.245 6.409 2.163 1.00 0.11 C ATOM 1177 OH TYR A 80 0.261 7.711 2.633 1.00 0.16 O ATOM 0 H TYR A 80 2.868 2.330 -1.210 1.00 0.07 H new ATOM 0 HA TYR A 80 2.537 2.115 1.719 1.00 0.07 H new ATOM 0 HB2 TYR A 80 0.595 2.541 -0.562 1.00 0.07 H new ATOM 0 HB3 TYR A 80 0.077 1.840 0.958 1.00 0.07 H new ATOM 0 HD1 TYR A 80 1.635 4.841 -0.543 1.00 0.09 H new ATOM 0 HD2 TYR A 80 -0.403 3.250 2.846 1.00 0.09 H new ATOM 0 HE1 TYR A 80 1.462 7.105 0.428 1.00 0.11 H new ATOM 0 HE2 TYR A 80 -0.579 5.493 3.796 1.00 0.11 H new ATOM 0 HH TYR A 80 -0.081 8.313 1.940 1.00 0.16 H new ATOM 1187 N ASN A 81 2.097 -0.343 1.551 1.00 0.10 N ATOM 1188 CA ASN A 81 1.939 -1.779 1.410 1.00 0.14 C ATOM 1189 C ASN A 81 0.489 -2.132 1.552 1.00 0.08 C ATOM 1190 O ASN A 81 -0.225 -1.557 2.369 1.00 0.11 O ATOM 1191 CB ASN A 81 2.730 -2.575 2.449 1.00 0.32 C ATOM 1192 CG ASN A 81 4.215 -2.573 2.201 1.00 0.60 C ATOM 1193 OD1 ASN A 81 4.665 -2.343 1.091 1.00 1.56 O ATOM 1194 ND2 ASN A 81 4.987 -2.858 3.234 1.00 0.33 N ATOM 0 H ASN A 81 2.170 -0.005 2.511 1.00 0.10 H new ATOM 0 HA ASN A 81 2.325 -2.043 0.425 1.00 0.14 H new ATOM 0 HB2 ASN A 81 2.534 -2.162 3.438 1.00 0.32 H new ATOM 0 HB3 ASN A 81 2.372 -3.604 2.457 1.00 0.32 H new ATOM 0 HD21 ASN A 81 6.000 -2.892 3.120 1.00 0.33 H new ATOM 0 HD22 ASN A 81 4.570 -3.044 4.146 1.00 0.33 H new ATOM 1201 N LEU A 82 0.064 -3.075 0.757 1.00 0.06 N ATOM 1202 CA LEU A 82 -1.280 -3.570 0.832 1.00 0.06 C ATOM 1203 C LEU A 82 -1.236 -4.938 1.472 1.00 0.06 C ATOM 1204 O LEU A 82 -0.441 -5.797 1.086 1.00 0.07 O ATOM 1205 CB LEU A 82 -1.879 -3.658 -0.564 1.00 0.08 C ATOM 1206 CG LEU A 82 -3.312 -3.136 -0.718 1.00 0.11 C ATOM 1207 CD1 LEU A 82 -4.119 -4.063 -1.615 1.00 0.19 C ATOM 1208 CD2 LEU A 82 -3.994 -2.967 0.635 1.00 0.08 C ATOM 0 H LEU A 82 0.639 -3.520 0.041 1.00 0.06 H new ATOM 0 HA LEU A 82 -1.902 -2.899 1.425 1.00 0.06 H new ATOM 0 HB2 LEU A 82 -1.237 -3.104 -1.248 1.00 0.08 H new ATOM 0 HB3 LEU A 82 -1.858 -4.701 -0.881 1.00 0.08 H new ATOM 0 HG LEU A 82 -3.262 -2.152 -1.185 1.00 0.11 H new ATOM 0 HD11 LEU A 82 -5.134 -3.679 -1.715 1.00 0.19 H new ATOM 0 HD12 LEU A 82 -3.652 -4.115 -2.599 1.00 0.19 H new ATOM 0 HD13 LEU A 82 -4.149 -5.060 -1.175 1.00 0.19 H new ATOM 0 HD21 LEU A 82 -5.008 -2.595 0.487 1.00 0.08 H new ATOM 0 HD22 LEU A 82 -4.031 -3.929 1.147 1.00 0.08 H new ATOM 0 HD23 LEU A 82 -3.431 -2.256 1.240 1.00 0.08 H new ATOM 1220 N TYR A 83 -2.049 -5.107 2.474 1.00 0.06 N ATOM 1221 CA TYR A 83 -2.085 -6.320 3.251 1.00 0.06 C ATOM 1222 C TYR A 83 -3.480 -6.895 3.259 1.00 0.06 C ATOM 1223 O TYR A 83 -4.455 -6.210 2.957 1.00 0.05 O ATOM 1224 CB TYR A 83 -1.650 -6.018 4.687 1.00 0.06 C ATOM 1225 CG TYR A 83 -0.208 -5.613 4.814 1.00 0.09 C ATOM 1226 CD1 TYR A 83 0.815 -6.535 4.628 1.00 0.11 C ATOM 1227 CD2 TYR A 83 0.134 -4.314 5.120 1.00 0.11 C ATOM 1228 CE1 TYR A 83 2.137 -6.161 4.744 1.00 0.14 C ATOM 1229 CE2 TYR A 83 1.450 -3.935 5.238 1.00 0.15 C ATOM 1230 CZ TYR A 83 2.453 -4.873 5.045 1.00 0.16 C ATOM 1231 OH TYR A 83 3.764 -4.469 5.157 1.00 0.19 O ATOM 0 H TYR A 83 -2.716 -4.399 2.782 1.00 0.06 H new ATOM 0 HA TYR A 83 -1.406 -7.046 2.805 1.00 0.06 H new ATOM 0 HB2 TYR A 83 -2.278 -5.221 5.086 1.00 0.06 H new ATOM 0 HB3 TYR A 83 -1.825 -6.900 5.302 1.00 0.06 H new ATOM 0 HD1 TYR A 83 0.571 -7.560 4.389 1.00 0.11 H new ATOM 0 HD2 TYR A 83 -0.645 -3.581 5.270 1.00 0.11 H new ATOM 0 HE1 TYR A 83 2.920 -6.890 4.596 1.00 0.14 H new ATOM 0 HE2 TYR A 83 1.701 -2.913 5.480 1.00 0.15 H new ATOM 0 HH TYR A 83 3.830 -3.754 5.824 1.00 0.19 H new ATOM 1241 N LYS A 84 -3.553 -8.164 3.572 1.00 0.07 N ATOM 1242 CA LYS A 84 -4.810 -8.833 3.782 1.00 0.08 C ATOM 1243 C LYS A 84 -5.322 -8.496 5.168 1.00 0.08 C ATOM 1244 O LYS A 84 -4.556 -7.998 5.981 1.00 0.08 O ATOM 1245 CB LYS A 84 -4.595 -10.334 3.636 1.00 0.09 C ATOM 1246 CG LYS A 84 -4.283 -10.742 2.220 1.00 0.10 C ATOM 1247 CD LYS A 84 -4.059 -12.237 2.099 1.00 0.11 C ATOM 1248 CE LYS A 84 -4.109 -12.687 0.656 1.00 0.17 C ATOM 1249 NZ LYS A 84 -4.052 -14.168 0.525 1.00 0.57 N1+ ATOM 0 H LYS A 84 -2.737 -8.765 3.689 1.00 0.07 H new ATOM 0 HA LYS A 84 -5.548 -8.508 3.048 1.00 0.08 H new ATOM 0 HB2 LYS A 84 -3.778 -10.645 4.288 1.00 0.09 H new ATOM 0 HB3 LYS A 84 -5.489 -10.859 3.972 1.00 0.09 H new ATOM 0 HG2 LYS A 84 -5.103 -10.444 1.567 1.00 0.10 H new ATOM 0 HG3 LYS A 84 -3.394 -10.213 1.877 1.00 0.10 H new ATOM 0 HD2 LYS A 84 -3.092 -12.498 2.530 1.00 0.11 H new ATOM 0 HD3 LYS A 84 -4.818 -12.768 2.674 1.00 0.11 H new ATOM 0 HE2 LYS A 84 -5.025 -12.318 0.194 1.00 0.17 H new ATOM 0 HE3 LYS A 84 -3.276 -12.244 0.110 1.00 0.17 H new ATOM 0 HZ1 LYS A 84 -4.089 -14.429 -0.481 1.00 0.57 H new ATOM 0 HZ2 LYS A 84 -3.166 -14.520 0.942 1.00 0.57 H new ATOM 0 HZ3 LYS A 84 -4.861 -14.592 1.023 1.00 0.57 H new ATOM 1263 N PRO A 85 -6.602 -8.760 5.468 1.00 0.08 N ATOM 1264 CA PRO A 85 -7.150 -8.546 6.811 1.00 0.09 C ATOM 1265 C PRO A 85 -6.368 -9.300 7.870 1.00 0.10 C ATOM 1266 O PRO A 85 -6.446 -8.997 9.060 1.00 0.12 O ATOM 1267 CB PRO A 85 -8.557 -9.113 6.747 1.00 0.10 C ATOM 1268 CG PRO A 85 -8.908 -9.194 5.299 1.00 0.11 C ATOM 1269 CD PRO A 85 -7.617 -9.243 4.519 1.00 0.10 C ATOM 0 HA PRO A 85 -7.111 -7.491 7.081 1.00 0.09 H new ATOM 0 HB2 PRO A 85 -8.602 -10.097 7.214 1.00 0.10 H new ATOM 0 HB3 PRO A 85 -9.259 -8.474 7.283 1.00 0.10 H new ATOM 0 HG2 PRO A 85 -9.510 -10.081 5.100 1.00 0.11 H new ATOM 0 HG3 PRO A 85 -9.503 -8.331 5.000 1.00 0.11 H new ATOM 0 HD2 PRO A 85 -7.395 -10.255 4.180 1.00 0.10 H new ATOM 0 HD3 PRO A 85 -7.664 -8.612 3.631 1.00 0.10 H new ATOM 1277 N ASP A 86 -5.618 -10.287 7.420 1.00 0.11 N ATOM 1278 CA ASP A 86 -4.830 -11.106 8.311 1.00 0.13 C ATOM 1279 C ASP A 86 -3.433 -10.527 8.436 1.00 0.11 C ATOM 1280 O ASP A 86 -2.623 -10.984 9.231 1.00 0.16 O ATOM 1281 CB ASP A 86 -4.767 -12.529 7.792 1.00 0.20 C ATOM 1282 CG ASP A 86 -4.163 -13.502 8.787 1.00 1.25 C ATOM 1283 OD1 ASP A 86 -2.990 -13.892 8.612 1.00 1.85 O ATOM 1284 OD2 ASP A 86 -4.867 -13.892 9.742 1.00 1.93 O1- ATOM 0 H ASP A 86 -5.540 -10.540 6.435 1.00 0.11 H new ATOM 0 HA ASP A 86 -5.298 -11.117 9.296 1.00 0.13 H new ATOM 0 HB2 ASP A 86 -5.773 -12.860 7.535 1.00 0.20 H new ATOM 0 HB3 ASP A 86 -4.181 -12.548 6.873 1.00 0.20 H new ATOM 1289 N GLY A 87 -3.177 -9.489 7.649 1.00 0.09 N ATOM 1290 CA GLY A 87 -1.898 -8.818 7.671 1.00 0.10 C ATOM 1291 C GLY A 87 -0.957 -9.334 6.598 1.00 0.10 C ATOM 1292 O GLY A 87 0.167 -8.865 6.474 1.00 0.11 O ATOM 0 H GLY A 87 -3.847 -9.098 6.987 1.00 0.09 H new ATOM 0 HA2 GLY A 87 -2.050 -7.747 7.533 1.00 0.10 H new ATOM 0 HA3 GLY A 87 -1.437 -8.952 8.650 1.00 0.10 H new ATOM 1296 N THR A 88 -1.418 -10.283 5.802 1.00 0.10 N ATOM 1297 CA THR A 88 -0.583 -10.865 4.766 1.00 0.10 C ATOM 1298 C THR A 88 -0.207 -9.840 3.702 1.00 0.08 C ATOM 1299 O THR A 88 -1.077 -9.227 3.082 1.00 0.09 O ATOM 1300 CB THR A 88 -1.290 -12.055 4.112 1.00 0.13 C ATOM 1301 OG1 THR A 88 -1.262 -13.183 4.989 1.00 0.17 O ATOM 1302 CG2 THR A 88 -0.649 -12.400 2.780 1.00 0.13 C ATOM 0 H THR A 88 -2.362 -10.666 5.853 1.00 0.10 H new ATOM 0 HA THR A 88 0.334 -11.208 5.244 1.00 0.10 H new ATOM 0 HB THR A 88 -2.328 -11.780 3.924 1.00 0.13 H new ATOM 0 HG1 THR A 88 -1.718 -13.939 4.564 1.00 0.17 H new ATOM 0 HG21 THR A 88 -1.169 -13.248 2.335 1.00 0.13 H new ATOM 0 HG22 THR A 88 -0.716 -11.542 2.111 1.00 0.13 H new ATOM 0 HG23 THR A 88 0.399 -12.658 2.936 1.00 0.13 H new ATOM 1310 N TYR A 89 1.095 -9.649 3.522 1.00 0.08 N ATOM 1311 CA TYR A 89 1.614 -8.781 2.472 1.00 0.08 C ATOM 1312 C TYR A 89 1.142 -9.210 1.098 1.00 0.08 C ATOM 1313 O TYR A 89 1.305 -10.357 0.685 1.00 0.11 O ATOM 1314 CB TYR A 89 3.138 -8.777 2.516 1.00 0.09 C ATOM 1315 CG TYR A 89 3.786 -7.921 1.449 1.00 0.09 C ATOM 1316 CD1 TYR A 89 4.264 -8.493 0.279 1.00 0.11 C ATOM 1317 CD2 TYR A 89 3.918 -6.545 1.610 1.00 0.12 C ATOM 1318 CE1 TYR A 89 4.855 -7.724 -0.702 1.00 0.14 C ATOM 1319 CE2 TYR A 89 4.510 -5.771 0.629 1.00 0.15 C ATOM 1320 CZ TYR A 89 4.978 -6.367 -0.523 1.00 0.16 C ATOM 1321 OH TYR A 89 5.558 -5.603 -1.508 1.00 0.20 O ATOM 0 H TYR A 89 1.816 -10.088 4.095 1.00 0.08 H new ATOM 0 HA TYR A 89 1.233 -7.776 2.653 1.00 0.08 H new ATOM 0 HB2 TYR A 89 3.461 -8.424 3.495 1.00 0.09 H new ATOM 0 HB3 TYR A 89 3.496 -9.801 2.412 1.00 0.09 H new ATOM 0 HD1 TYR A 89 4.172 -9.559 0.134 1.00 0.11 H new ATOM 0 HD2 TYR A 89 3.554 -6.076 2.512 1.00 0.12 H new ATOM 0 HE1 TYR A 89 5.220 -8.187 -1.607 1.00 0.14 H new ATOM 0 HE2 TYR A 89 4.605 -4.704 0.765 1.00 0.15 H new ATOM 0 HH TYR A 89 5.763 -4.713 -1.153 1.00 0.20 H new ATOM 1331 N LEU A 90 0.553 -8.256 0.416 1.00 0.07 N ATOM 1332 CA LEU A 90 0.100 -8.424 -0.943 1.00 0.07 C ATOM 1333 C LEU A 90 1.098 -7.783 -1.900 1.00 0.06 C ATOM 1334 O LEU A 90 1.679 -8.452 -2.754 1.00 0.08 O ATOM 1335 CB LEU A 90 -1.259 -7.761 -1.065 1.00 0.08 C ATOM 1336 CG LEU A 90 -2.324 -8.334 -0.137 1.00 0.09 C ATOM 1337 CD1 LEU A 90 -3.516 -7.405 -0.078 1.00 0.12 C ATOM 1338 CD2 LEU A 90 -2.747 -9.716 -0.599 1.00 0.12 C ATOM 0 H LEU A 90 0.373 -7.327 0.797 1.00 0.07 H new ATOM 0 HA LEU A 90 0.021 -9.481 -1.197 1.00 0.07 H new ATOM 0 HB2 LEU A 90 -1.150 -6.696 -0.860 1.00 0.08 H new ATOM 0 HB3 LEU A 90 -1.604 -7.853 -2.095 1.00 0.08 H new ATOM 0 HG LEU A 90 -1.902 -8.425 0.864 1.00 0.09 H new ATOM 0 HD11 LEU A 90 -4.271 -7.824 0.588 1.00 0.12 H new ATOM 0 HD12 LEU A 90 -3.200 -6.432 0.298 1.00 0.12 H new ATOM 0 HD13 LEU A 90 -3.937 -7.289 -1.077 1.00 0.12 H new ATOM 0 HD21 LEU A 90 -3.508 -10.108 0.076 1.00 0.12 H new ATOM 0 HD22 LEU A 90 -3.155 -9.653 -1.608 1.00 0.12 H new ATOM 0 HD23 LEU A 90 -1.883 -10.380 -0.597 1.00 0.12 H new ATOM 1350 N PHE A 91 1.304 -6.479 -1.730 1.00 0.06 N ATOM 1351 CA PHE A 91 2.294 -5.741 -2.519 1.00 0.06 C ATOM 1352 C PHE A 91 2.588 -4.376 -1.934 1.00 0.05 C ATOM 1353 O PHE A 91 1.943 -3.928 -0.987 1.00 0.07 O ATOM 1354 CB PHE A 91 1.857 -5.549 -3.975 1.00 0.07 C ATOM 1355 CG PHE A 91 0.455 -5.049 -4.160 1.00 0.08 C ATOM 1356 CD1 PHE A 91 -0.589 -5.930 -4.420 1.00 0.12 C ATOM 1357 CD2 PHE A 91 0.173 -3.700 -4.051 1.00 0.08 C ATOM 1358 CE1 PHE A 91 -1.871 -5.471 -4.568 1.00 0.15 C ATOM 1359 CE2 PHE A 91 -1.113 -3.235 -4.202 1.00 0.10 C ATOM 1360 CZ PHE A 91 -2.133 -4.129 -4.542 1.00 0.13 C ATOM 0 H PHE A 91 0.799 -5.909 -1.052 1.00 0.06 H new ATOM 0 HA PHE A 91 3.194 -6.355 -2.489 1.00 0.06 H new ATOM 0 HB2 PHE A 91 2.542 -4.849 -4.454 1.00 0.07 H new ATOM 0 HB3 PHE A 91 1.958 -6.501 -4.497 1.00 0.07 H new ATOM 0 HD1 PHE A 91 -0.387 -6.987 -4.506 1.00 0.12 H new ATOM 0 HD2 PHE A 91 0.972 -3.003 -3.845 1.00 0.08 H new ATOM 0 HE1 PHE A 91 -2.680 -6.173 -4.706 1.00 0.15 H new ATOM 0 HE2 PHE A 91 -1.333 -2.187 -4.059 1.00 0.10 H new ATOM 0 HZ PHE A 91 -3.120 -3.763 -4.782 1.00 0.13 H new ATOM 1370 N THR A 92 3.579 -3.737 -2.526 1.00 0.05 N ATOM 1371 CA THR A 92 3.920 -2.362 -2.236 1.00 0.05 C ATOM 1372 C THR A 92 3.495 -1.496 -3.402 1.00 0.05 C ATOM 1373 O THR A 92 3.842 -1.777 -4.541 1.00 0.09 O ATOM 1374 CB THR A 92 5.427 -2.179 -2.041 1.00 0.08 C ATOM 1375 OG1 THR A 92 5.919 -2.999 -0.972 1.00 0.14 O ATOM 1376 CG2 THR A 92 5.738 -0.716 -1.784 1.00 0.09 C ATOM 0 H THR A 92 4.177 -4.167 -3.232 1.00 0.05 H new ATOM 0 HA THR A 92 3.409 -2.079 -1.315 1.00 0.05 H new ATOM 0 HB THR A 92 5.933 -2.495 -2.953 1.00 0.08 H new ATOM 0 HG1 THR A 92 5.440 -2.781 -0.145 1.00 0.14 H new ATOM 0 HG21 THR A 92 6.812 -0.591 -1.646 1.00 0.09 H new ATOM 0 HG22 THR A 92 5.410 -0.119 -2.635 1.00 0.09 H new ATOM 0 HG23 THR A 92 5.216 -0.385 -0.886 1.00 0.09 H new ATOM 1384 N LEU A 93 2.757 -0.456 -3.130 1.00 0.05 N ATOM 1385 CA LEU A 93 2.263 0.396 -4.179 1.00 0.05 C ATOM 1386 C LEU A 93 2.799 1.806 -4.026 1.00 0.06 C ATOM 1387 O LEU A 93 3.309 2.187 -2.974 1.00 0.06 O ATOM 1388 CB LEU A 93 0.748 0.389 -4.163 1.00 0.05 C ATOM 1389 CG LEU A 93 0.126 1.133 -2.993 1.00 0.05 C ATOM 1390 CD1 LEU A 93 -0.252 2.560 -3.386 1.00 0.06 C ATOM 1391 CD2 LEU A 93 -1.070 0.358 -2.484 1.00 0.06 C ATOM 0 H LEU A 93 2.483 -0.176 -2.188 1.00 0.05 H new ATOM 0 HA LEU A 93 2.609 0.015 -5.140 1.00 0.05 H new ATOM 0 HB2 LEU A 93 0.386 0.830 -5.092 1.00 0.05 H new ATOM 0 HB3 LEU A 93 0.402 -0.645 -4.145 1.00 0.05 H new ATOM 0 HG LEU A 93 0.858 1.212 -2.189 1.00 0.05 H new ATOM 0 HD11 LEU A 93 -0.695 3.068 -2.529 1.00 0.06 H new ATOM 0 HD12 LEU A 93 0.641 3.098 -3.706 1.00 0.06 H new ATOM 0 HD13 LEU A 93 -0.972 2.534 -4.204 1.00 0.06 H new ATOM 0 HD21 LEU A 93 -1.518 0.890 -1.645 1.00 0.06 H new ATOM 0 HD22 LEU A 93 -1.805 0.257 -3.283 1.00 0.06 H new ATOM 0 HD23 LEU A 93 -0.750 -0.632 -2.157 1.00 0.06 H new ATOM 1403 N ASN A 94 2.661 2.558 -5.086 1.00 0.06 N ATOM 1404 CA ASN A 94 3.055 3.949 -5.127 1.00 0.08 C ATOM 1405 C ASN A 94 1.795 4.774 -5.035 1.00 0.09 C ATOM 1406 O ASN A 94 0.848 4.525 -5.762 1.00 0.15 O ATOM 1407 CB ASN A 94 3.763 4.232 -6.454 1.00 0.09 C ATOM 1408 CG ASN A 94 4.408 5.605 -6.533 1.00 0.19 C ATOM 1409 OD1 ASN A 94 3.926 6.576 -5.953 1.00 1.15 O ATOM 1410 ND2 ASN A 94 5.502 5.692 -7.273 1.00 0.87 N ATOM 0 H ASN A 94 2.265 2.219 -5.963 1.00 0.06 H new ATOM 0 HA ASN A 94 3.733 4.191 -4.309 1.00 0.08 H new ATOM 0 HB2 ASN A 94 4.529 3.473 -6.614 1.00 0.09 H new ATOM 0 HB3 ASN A 94 3.042 4.134 -7.266 1.00 0.09 H new ATOM 0 HD21 ASN A 94 5.977 6.589 -7.378 1.00 0.87 H new ATOM 0 HD22 ASN A 94 5.870 4.862 -7.738 1.00 0.87 H new ATOM 1417 N CYS A 95 1.759 5.729 -4.137 1.00 0.07 N ATOM 1418 CA CYS A 95 0.577 6.536 -3.977 1.00 0.07 C ATOM 1419 C CYS A 95 0.530 7.575 -5.080 1.00 0.08 C ATOM 1420 O CYS A 95 -0.520 7.851 -5.648 1.00 0.10 O ATOM 1421 CB CYS A 95 0.593 7.217 -2.610 1.00 0.09 C ATOM 1422 SG CYS A 95 1.628 8.690 -2.515 1.00 0.18 S ATOM 0 H CYS A 95 2.529 5.964 -3.511 1.00 0.07 H new ATOM 0 HA CYS A 95 -0.309 5.904 -4.039 1.00 0.07 H new ATOM 0 HB2 CYS A 95 -0.428 7.489 -2.343 1.00 0.09 H new ATOM 0 HB3 CYS A 95 0.937 6.499 -1.865 1.00 0.09 H new ATOM 0 HG CYS A 95 2.406 8.608 -1.477 1.00 0.18 H new ATOM 1428 N LYS A 96 1.701 8.089 -5.419 1.00 0.09 N ATOM 1429 CA LYS A 96 1.820 9.211 -6.323 1.00 0.10 C ATOM 1430 C LYS A 96 1.536 8.797 -7.752 1.00 0.11 C ATOM 1431 O LYS A 96 1.135 9.614 -8.583 1.00 0.17 O ATOM 1432 CB LYS A 96 3.210 9.817 -6.190 1.00 0.10 C ATOM 1433 CG LYS A 96 3.369 10.627 -4.938 1.00 0.11 C ATOM 1434 CD LYS A 96 2.889 12.044 -5.123 1.00 0.18 C ATOM 1435 CE LYS A 96 3.632 12.944 -4.174 1.00 0.22 C ATOM 1436 NZ LYS A 96 3.305 14.377 -4.377 1.00 0.31 N1+ ATOM 0 H LYS A 96 2.593 7.737 -5.073 1.00 0.09 H new ATOM 0 HA LYS A 96 1.077 9.963 -6.057 1.00 0.10 H new ATOM 0 HB2 LYS A 96 3.952 9.019 -6.199 1.00 0.10 H new ATOM 0 HB3 LYS A 96 3.411 10.449 -7.055 1.00 0.10 H new ATOM 0 HG2 LYS A 96 2.811 10.157 -4.128 1.00 0.11 H new ATOM 0 HG3 LYS A 96 4.418 10.634 -4.641 1.00 0.11 H new ATOM 0 HD2 LYS A 96 3.053 12.365 -6.152 1.00 0.18 H new ATOM 0 HD3 LYS A 96 1.817 12.105 -4.937 1.00 0.18 H new ATOM 0 HE2 LYS A 96 3.393 12.662 -3.149 1.00 0.22 H new ATOM 0 HE3 LYS A 96 4.704 12.797 -4.304 1.00 0.22 H new ATOM 0 HZ1 LYS A 96 3.842 14.955 -3.699 1.00 0.31 H new ATOM 0 HZ2 LYS A 96 3.557 14.657 -5.347 1.00 0.31 H new ATOM 0 HZ3 LYS A 96 2.287 14.525 -4.227 1.00 0.31 H new ATOM 1450 N THR A 97 1.735 7.523 -8.033 1.00 0.11 N ATOM 1451 CA THR A 97 1.516 7.014 -9.367 1.00 0.11 C ATOM 1452 C THR A 97 0.437 5.941 -9.375 1.00 0.11 C ATOM 1453 O THR A 97 -0.169 5.664 -10.411 1.00 0.12 O ATOM 1454 CB THR A 97 2.821 6.451 -9.944 1.00 0.12 C ATOM 1455 OG1 THR A 97 3.147 5.211 -9.310 1.00 0.11 O ATOM 1456 CG2 THR A 97 3.949 7.444 -9.714 1.00 0.15 C ATOM 0 H THR A 97 2.047 6.827 -7.356 1.00 0.11 H new ATOM 0 HA THR A 97 1.179 7.842 -9.991 1.00 0.11 H new ATOM 0 HB THR A 97 2.690 6.282 -11.013 1.00 0.12 H new ATOM 0 HG1 THR A 97 4.100 5.020 -9.436 1.00 0.11 H new ATOM 0 HG21 THR A 97 4.876 7.043 -10.124 1.00 0.15 H new ATOM 0 HG22 THR A 97 3.711 8.386 -10.208 1.00 0.15 H new ATOM 0 HG23 THR A 97 4.070 7.616 -8.644 1.00 0.15 H new ATOM 1464 N GLY A 98 0.196 5.340 -8.210 1.00 0.10 N ATOM 1465 CA GLY A 98 -0.770 4.274 -8.108 1.00 0.10 C ATOM 1466 C GLY A 98 -0.217 2.974 -8.656 1.00 0.10 C ATOM 1467 O GLY A 98 -0.951 2.016 -8.888 1.00 0.13 O ATOM 0 H GLY A 98 0.660 5.580 -7.334 1.00 0.10 H new ATOM 0 HA2 GLY A 98 -1.056 4.139 -7.065 1.00 0.10 H new ATOM 0 HA3 GLY A 98 -1.673 4.546 -8.654 1.00 0.10 H new ATOM 1471 N TYR A 99 1.094 2.960 -8.879 1.00 0.10 N ATOM 1472 CA TYR A 99 1.804 1.781 -9.301 1.00 0.12 C ATOM 1473 C TYR A 99 1.853 0.785 -8.156 1.00 0.09 C ATOM 1474 O TYR A 99 1.594 1.144 -7.017 1.00 0.09 O ATOM 1475 CB TYR A 99 3.220 2.184 -9.697 1.00 0.18 C ATOM 1476 CG TYR A 99 3.930 1.173 -10.544 1.00 0.33 C ATOM 1477 CD1 TYR A 99 3.561 0.987 -11.860 1.00 0.43 C ATOM 1478 CD2 TYR A 99 4.965 0.414 -10.030 1.00 0.48 C ATOM 1479 CE1 TYR A 99 4.207 0.059 -12.654 1.00 0.60 C ATOM 1480 CE2 TYR A 99 5.618 -0.515 -10.810 1.00 0.64 C ATOM 1481 CZ TYR A 99 5.235 -0.691 -12.122 1.00 0.69 C ATOM 1482 OH TYR A 99 5.891 -1.615 -12.906 1.00 0.85 O ATOM 0 H TYR A 99 1.689 3.781 -8.768 1.00 0.10 H new ATOM 0 HA TYR A 99 1.299 1.320 -10.150 1.00 0.12 H new ATOM 0 HB2 TYR A 99 3.179 3.130 -10.237 1.00 0.18 H new ATOM 0 HB3 TYR A 99 3.803 2.358 -8.793 1.00 0.18 H new ATOM 0 HD1 TYR A 99 2.756 1.575 -12.276 1.00 0.43 H new ATOM 0 HD2 TYR A 99 5.266 0.551 -9.002 1.00 0.48 H new ATOM 0 HE1 TYR A 99 3.909 -0.078 -13.683 1.00 0.60 H new ATOM 0 HE2 TYR A 99 6.425 -1.102 -10.396 1.00 0.64 H new ATOM 0 HH TYR A 99 6.589 -2.056 -12.378 1.00 0.85 H new ATOM 1492 N PHE A 100 2.177 -0.455 -8.451 1.00 0.10 N ATOM 1493 CA PHE A 100 2.341 -1.453 -7.412 1.00 0.09 C ATOM 1494 C PHE A 100 3.358 -2.510 -7.807 1.00 0.10 C ATOM 1495 O PHE A 100 3.462 -2.902 -8.971 1.00 0.13 O ATOM 1496 CB PHE A 100 0.995 -2.073 -7.029 1.00 0.10 C ATOM 1497 CG PHE A 100 0.173 -2.546 -8.194 1.00 0.13 C ATOM 1498 CD1 PHE A 100 -0.752 -1.700 -8.784 1.00 0.13 C ATOM 1499 CD2 PHE A 100 0.317 -3.828 -8.693 1.00 0.17 C ATOM 1500 CE1 PHE A 100 -1.518 -2.125 -9.850 1.00 0.16 C ATOM 1501 CE2 PHE A 100 -0.446 -4.259 -9.762 1.00 0.20 C ATOM 1502 CZ PHE A 100 -1.365 -3.407 -10.342 1.00 0.20 C ATOM 0 H PHE A 100 2.332 -0.798 -9.399 1.00 0.10 H new ATOM 0 HA PHE A 100 2.734 -0.951 -6.528 1.00 0.09 H new ATOM 0 HB2 PHE A 100 1.174 -2.916 -6.361 1.00 0.10 H new ATOM 0 HB3 PHE A 100 0.418 -1.339 -6.468 1.00 0.10 H new ATOM 0 HD1 PHE A 100 -0.875 -0.696 -8.405 1.00 0.13 H new ATOM 0 HD2 PHE A 100 1.033 -4.499 -8.243 1.00 0.17 H new ATOM 0 HE1 PHE A 100 -2.237 -1.456 -10.300 1.00 0.16 H new ATOM 0 HE2 PHE A 100 -0.323 -5.262 -10.144 1.00 0.20 H new ATOM 0 HZ PHE A 100 -1.962 -3.742 -11.177 1.00 0.20 H new ATOM 1512 N VAL A 101 4.120 -2.933 -6.817 1.00 0.08 N ATOM 1513 CA VAL A 101 5.221 -3.850 -7.004 1.00 0.09 C ATOM 1514 C VAL A 101 4.976 -5.112 -6.190 1.00 0.10 C ATOM 1515 O VAL A 101 4.456 -5.050 -5.076 1.00 0.12 O ATOM 1516 CB VAL A 101 6.567 -3.201 -6.568 1.00 0.10 C ATOM 1517 CG1 VAL A 101 6.563 -1.706 -6.837 1.00 0.12 C ATOM 1518 CG2 VAL A 101 6.882 -3.481 -5.105 1.00 0.10 C ATOM 0 H VAL A 101 3.988 -2.644 -5.848 1.00 0.08 H new ATOM 0 HA VAL A 101 5.286 -4.099 -8.063 1.00 0.09 H new ATOM 0 HB VAL A 101 7.354 -3.658 -7.168 1.00 0.10 H new ATOM 0 HG11 VAL A 101 7.515 -1.277 -6.523 1.00 0.12 H new ATOM 0 HG12 VAL A 101 6.419 -1.528 -7.903 1.00 0.12 H new ATOM 0 HG13 VAL A 101 5.753 -1.238 -6.278 1.00 0.12 H new ATOM 0 HG21 VAL A 101 7.829 -3.011 -4.840 1.00 0.10 H new ATOM 0 HG22 VAL A 101 6.088 -3.076 -4.478 1.00 0.10 H new ATOM 0 HG23 VAL A 101 6.955 -4.557 -4.948 1.00 0.10 H new ATOM 1528 N GLY A 102 5.330 -6.247 -6.748 1.00 0.11 N ATOM 1529 CA GLY A 102 5.208 -7.492 -6.019 1.00 0.16 C ATOM 1530 C GLY A 102 6.552 -7.945 -5.497 1.00 0.23 C ATOM 1531 O GLY A 102 7.564 -7.295 -5.761 1.00 0.49 O ATOM 0 H GLY A 102 5.701 -6.336 -7.694 1.00 0.11 H new ATOM 0 HA2 GLY A 102 4.515 -7.365 -5.188 1.00 0.16 H new ATOM 0 HA3 GLY A 102 4.789 -8.259 -6.670 1.00 0.16 H new