USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 483 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: B 7 TYR OH : rot 30:sc= -0.675 USER MOD Set 1.2: B 35 LYS NZ :NH3+ -115:sc= -0.158 (180deg=-0.562) USER MOD Set 2.1: B 9 CYS SG : rot -156:sc= -0.893 USER MOD Set 2.2: B 12 CYS SG : rot -170:sc= -0.192 USER MOD Set 2.3: B 28 CYS SG : rot 93:sc= -3.56! USER MOD Set 2.4: B 29 CYS SG : rot 141:sc= -0.514 USER MOD Set 3.1: B 1 ALA N :NH3+ -144:sc= 0.0287 (180deg=-0.00168) USER MOD Set 3.2: B 2 ASN : amide:sc= -1.21 K(o=-1.2,f=-5.6!) USER MOD Set 4.1: A 7 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 35 LYS NZ :NH3+ 169:sc= 0.98 (180deg=0.853) USER MOD Set 5.1: A 9 CYS SG : rot 171:sc= -0.502 USER MOD Set 5.2: A 12 CYS SG : rot -44:sc= 0.167 USER MOD Set 5.3: A 14 GLN : amide:sc= -10.2! C(o=-16!,f=-28!) USER MOD Set 5.4: A 28 CYS SG : rot 109:sc= -4.16! USER MOD Set 5.5: A 29 CYS SG : rot 142:sc= -1.22 USER MOD Set 6.1: A 8 LYS NZ :NH3+ 147:sc= 0.693 (180deg=0) USER MOD Set 6.2: A 36 GLN : amide:sc= -0.234! C(o=0.46!,f=-14!) USER MOD Single : A 17 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.034) USER MOD Single : A 25 THR OG1 : rot 169:sc= -0.818 USER MOD Single : A 33 MET CE :methyl -140:sc= -4.26 (180deg=-12.6!) USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 GLN : amide:sc= -0.0017 K(o=-0.0017,f=-1.6) USER MOD Single : B 17 LYS NZ :NH3+ 166:sc= -0.0519 (180deg=-0.136) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 33 MET CE :methyl 172:sc= -2.11 (180deg=-2.33) USER MOD Single : B 36 GLN : amide:sc= -4.75! C(o=-4.8!,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 1.253 -4.371 -4.204 1.00 62.30 N ATOM 26 CA GLU A 3 1.809 -4.947 -5.416 1.00 31.31 C ATOM 27 C GLU A 3 1.534 -4.034 -6.613 1.00 10.33 C ATOM 28 O GLU A 3 0.557 -3.286 -6.616 1.00 71.42 O ATOM 29 CB GLU A 3 1.253 -6.352 -5.660 1.00 43.01 C ATOM 30 CG GLU A 3 1.726 -7.324 -4.578 1.00 31.35 C ATOM 31 CD GLU A 3 1.245 -8.747 -4.871 1.00 43.23 C ATOM 32 OE1 GLU A 3 1.921 -9.494 -5.594 1.00 0.33 O ATOM 33 OE2 GLU A 3 0.125 -9.069 -4.317 1.00 2.44 O ATOM 0 HA GLU A 3 2.888 -5.035 -5.291 1.00 31.31 H new ATOM 0 HB2 GLU A 3 0.164 -6.319 -5.673 1.00 43.01 H new ATOM 0 HB3 GLU A 3 1.573 -6.709 -6.639 1.00 43.01 H new ATOM 0 HG2 GLU A 3 2.814 -7.309 -4.521 1.00 31.35 H new ATOM 0 HG3 GLU A 3 1.351 -7.002 -3.606 1.00 31.35 H new ATOM 40 N GLY A 4 2.414 -4.123 -7.599 1.00 4.13 N ATOM 41 CA GLY A 4 2.280 -3.313 -8.797 1.00 74.25 C ATOM 42 C GLY A 4 2.581 -1.843 -8.503 1.00 54.53 C ATOM 43 O GLY A 4 1.969 -0.950 -9.090 1.00 64.51 O ATOM 0 H GLY A 4 3.223 -4.744 -7.593 1.00 4.13 H new ATOM 0 HA2 GLY A 4 2.960 -3.680 -9.566 1.00 74.25 H new ATOM 0 HA3 GLY A 4 1.269 -3.408 -9.193 1.00 74.25 H new ATOM 47 N ASP A 5 3.522 -1.635 -7.595 1.00 3.03 N ATOM 48 CA ASP A 5 3.912 -0.287 -7.215 1.00 73.34 C ATOM 49 C ASP A 5 5.407 -0.100 -7.481 1.00 4.43 C ATOM 50 O ASP A 5 6.139 -1.075 -7.645 1.00 50.23 O ATOM 51 CB ASP A 5 3.662 -0.040 -5.727 1.00 24.33 C ATOM 52 CG ASP A 5 2.345 0.667 -5.401 1.00 53.12 C ATOM 53 OD1 ASP A 5 1.304 0.174 -5.981 1.00 52.24 O ATOM 54 OD2 ASP A 5 2.315 1.638 -4.631 1.00 51.51 O ATOM 0 H ASP A 5 4.027 -2.377 -7.111 1.00 3.03 H new ATOM 0 HA ASP A 5 3.318 0.414 -7.801 1.00 73.34 H new ATOM 0 HB2 ASP A 5 3.681 -0.998 -5.207 1.00 24.33 H new ATOM 0 HB3 ASP A 5 4.484 0.555 -5.330 1.00 24.33 H new ATOM 59 N VAL A 6 5.816 1.160 -7.515 1.00 65.00 N ATOM 60 CA VAL A 6 7.211 1.488 -7.757 1.00 72.35 C ATOM 61 C VAL A 6 7.694 2.468 -6.687 1.00 53.13 C ATOM 62 O VAL A 6 6.974 3.395 -6.319 1.00 52.23 O ATOM 63 CB VAL A 6 7.382 2.025 -9.181 1.00 20.50 C ATOM 64 CG1 VAL A 6 8.589 2.961 -9.272 1.00 64.42 C ATOM 65 CG2 VAL A 6 7.499 0.880 -10.188 1.00 74.11 C ATOM 0 H VAL A 6 5.206 1.966 -7.379 1.00 65.00 H new ATOM 0 HA VAL A 6 7.832 0.595 -7.683 1.00 72.35 H new ATOM 0 HB VAL A 6 6.491 2.601 -9.431 1.00 20.50 H new ATOM 0 HG11 VAL A 6 8.688 3.328 -10.293 1.00 64.42 H new ATOM 0 HG12 VAL A 6 8.448 3.804 -8.595 1.00 64.42 H new ATOM 0 HG13 VAL A 6 9.492 2.418 -8.992 1.00 64.42 H new ATOM 0 HG21 VAL A 6 7.620 1.289 -11.191 1.00 74.11 H new ATOM 0 HG22 VAL A 6 8.364 0.265 -9.940 1.00 74.11 H new ATOM 0 HG23 VAL A 6 6.597 0.269 -10.151 1.00 74.11 H new ATOM 75 N TYR A 7 8.909 2.229 -6.217 1.00 12.24 N ATOM 76 CA TYR A 7 9.496 3.080 -5.195 1.00 45.13 C ATOM 77 C TYR A 7 10.874 3.585 -5.629 1.00 22.11 C ATOM 78 O TYR A 7 11.764 2.792 -5.932 1.00 74.32 O ATOM 79 CB TYR A 7 9.657 2.199 -3.955 1.00 4.24 C ATOM 80 CG TYR A 7 8.424 2.171 -3.048 1.00 64.43 C ATOM 81 CD1 TYR A 7 8.181 3.217 -2.182 1.00 63.21 C ATOM 82 CD2 TYR A 7 7.557 1.098 -3.097 1.00 54.51 C ATOM 83 CE1 TYR A 7 7.021 3.190 -1.329 1.00 11.21 C ATOM 84 CE2 TYR A 7 6.397 1.072 -2.243 1.00 64.11 C ATOM 85 CZ TYR A 7 6.187 2.119 -1.401 1.00 53.14 C ATOM 86 OH TYR A 7 5.091 2.094 -0.596 1.00 3.32 O ATOM 0 H TYR A 7 9.503 1.459 -6.524 1.00 12.24 H new ATOM 0 HA TYR A 7 8.866 3.950 -5.011 1.00 45.13 H new ATOM 0 HB2 TYR A 7 9.886 1.181 -4.272 1.00 4.24 H new ATOM 0 HB3 TYR A 7 10.512 2.553 -3.379 1.00 4.24 H new ATOM 0 HD1 TYR A 7 8.860 4.056 -2.144 1.00 63.21 H new ATOM 0 HD2 TYR A 7 7.748 0.279 -3.775 1.00 54.51 H new ATOM 0 HE1 TYR A 7 6.818 4.003 -0.647 1.00 11.21 H new ATOM 0 HE2 TYR A 7 5.710 0.240 -2.271 1.00 64.11 H new ATOM 0 HH TYR A 7 4.586 1.269 -0.756 1.00 3.32 H new ATOM 96 N LYS A 8 11.007 4.903 -5.645 1.00 24.25 N ATOM 97 CA LYS A 8 12.261 5.525 -6.035 1.00 41.14 C ATOM 98 C LYS A 8 12.808 6.343 -4.864 1.00 54.20 C ATOM 99 O LYS A 8 12.062 7.072 -4.210 1.00 62.42 O ATOM 100 CB LYS A 8 12.080 6.335 -7.320 1.00 52.04 C ATOM 101 CG LYS A 8 13.399 6.980 -7.753 1.00 34.13 C ATOM 102 CD LYS A 8 13.396 8.481 -7.460 1.00 42.24 C ATOM 103 CE LYS A 8 13.003 9.281 -8.705 1.00 43.12 C ATOM 104 NZ LYS A 8 11.532 9.420 -8.788 1.00 32.23 N ATOM 0 H LYS A 8 10.266 5.558 -5.394 1.00 24.25 H new ATOM 0 HA LYS A 8 13.007 4.764 -6.267 1.00 41.14 H new ATOM 0 HB2 LYS A 8 11.711 5.686 -8.114 1.00 52.04 H new ATOM 0 HB3 LYS A 8 11.327 7.108 -7.164 1.00 52.04 H new ATOM 0 HG2 LYS A 8 14.229 6.505 -7.230 1.00 34.13 H new ATOM 0 HG3 LYS A 8 13.557 6.814 -8.819 1.00 34.13 H new ATOM 0 HD2 LYS A 8 12.699 8.696 -6.650 1.00 42.24 H new ATOM 0 HD3 LYS A 8 14.384 8.791 -7.121 1.00 42.24 H new ATOM 0 HE2 LYS A 8 13.466 10.267 -8.672 1.00 43.12 H new ATOM 0 HE3 LYS A 8 13.378 8.782 -9.599 1.00 43.12 H new ATOM 0 HZ1 LYS A 8 11.294 10.335 -9.222 1.00 32.23 H new ATOM 0 HZ2 LYS A 8 11.143 8.650 -9.368 1.00 32.23 H new ATOM 0 HZ3 LYS A 8 11.124 9.373 -7.832 1.00 32.23 H new ATOM 117 N CYS A 9 14.103 6.196 -4.633 1.00 63.13 N ATOM 118 CA CYS A 9 14.758 6.913 -3.552 1.00 71.34 C ATOM 119 C CYS A 9 15.042 8.340 -4.024 1.00 64.55 C ATOM 120 O CYS A 9 15.389 8.555 -5.185 1.00 3.24 O ATOM 121 CB CYS A 9 16.031 6.200 -3.090 1.00 35.11 C ATOM 122 SG CYS A 9 16.858 6.965 -1.646 1.00 34.52 S ATOM 0 H CYS A 9 14.718 5.590 -5.176 1.00 63.13 H new ATOM 0 HA CYS A 9 14.101 6.944 -2.682 1.00 71.34 H new ATOM 0 HB2 CYS A 9 15.784 5.167 -2.844 1.00 35.11 H new ATOM 0 HB3 CYS A 9 16.736 6.170 -3.921 1.00 35.11 H new ATOM 0 HG CYS A 9 17.805 6.181 -1.223 1.00 34.52 H new ATOM 127 N GLU A 10 14.885 9.277 -3.102 1.00 20.05 N ATOM 128 CA GLU A 10 15.121 10.677 -3.410 1.00 4.14 C ATOM 129 C GLU A 10 16.510 11.100 -2.926 1.00 54.41 C ATOM 130 O GLU A 10 16.710 12.247 -2.529 1.00 70.13 O ATOM 131 CB GLU A 10 14.034 11.563 -2.797 1.00 42.23 C ATOM 132 CG GLU A 10 12.758 11.529 -3.642 1.00 23.23 C ATOM 133 CD GLU A 10 12.602 12.816 -4.453 1.00 45.53 C ATOM 134 OE1 GLU A 10 12.378 13.890 -3.874 1.00 14.13 O ATOM 135 OE2 GLU A 10 12.723 12.675 -5.730 1.00 2.45 O ATOM 0 H GLU A 10 14.597 9.094 -2.141 1.00 20.05 H new ATOM 0 HA GLU A 10 15.080 10.803 -4.492 1.00 4.14 H new ATOM 0 HB2 GLU A 10 13.813 11.226 -1.784 1.00 42.23 H new ATOM 0 HB3 GLU A 10 14.396 12.588 -2.720 1.00 42.23 H new ATOM 0 HG2 GLU A 10 12.786 10.672 -4.315 1.00 23.23 H new ATOM 0 HG3 GLU A 10 11.892 11.396 -2.994 1.00 23.23 H new ATOM 142 N LEU A 11 17.433 10.151 -2.976 1.00 51.25 N ATOM 143 CA LEU A 11 18.797 10.412 -2.549 1.00 32.44 C ATOM 144 C LEU A 11 19.769 9.816 -3.569 1.00 50.52 C ATOM 145 O LEU A 11 20.480 10.548 -4.256 1.00 14.11 O ATOM 146 CB LEU A 11 19.017 9.904 -1.121 1.00 43.55 C ATOM 147 CG LEU A 11 19.142 10.980 -0.041 1.00 3.13 C ATOM 148 CD1 LEU A 11 18.117 10.759 1.074 1.00 24.22 C ATOM 149 CD2 LEU A 11 20.571 11.049 0.502 1.00 62.23 C ATOM 0 H LEU A 11 17.263 9.201 -3.306 1.00 51.25 H new ATOM 0 HA LEU A 11 18.987 11.485 -2.515 1.00 32.44 H new ATOM 0 HB2 LEU A 11 18.188 9.247 -0.858 1.00 43.55 H new ATOM 0 HB3 LEU A 11 19.922 9.296 -1.108 1.00 43.55 H new ATOM 0 HG LEU A 11 18.922 11.946 -0.495 1.00 3.13 H new ATOM 0 HD11 LEU A 11 18.227 11.537 1.829 1.00 24.22 H new ATOM 0 HD12 LEU A 11 17.111 10.798 0.656 1.00 24.22 H new ATOM 0 HD13 LEU A 11 18.282 9.784 1.532 1.00 24.22 H new ATOM 0 HD21 LEU A 11 20.632 11.822 1.268 1.00 62.23 H new ATOM 0 HD22 LEU A 11 20.843 10.086 0.935 1.00 62.23 H new ATOM 0 HD23 LEU A 11 21.258 11.288 -0.310 1.00 62.23 H new ATOM 161 N CYS A 12 19.770 8.493 -3.636 1.00 73.30 N ATOM 162 CA CYS A 12 20.643 7.791 -4.561 1.00 73.13 C ATOM 163 C CYS A 12 19.934 7.698 -5.914 1.00 64.20 C ATOM 164 O CYS A 12 20.517 8.023 -6.948 1.00 74.02 O ATOM 165 CB CYS A 12 21.039 6.412 -4.029 1.00 4.22 C ATOM 166 SG CYS A 12 19.634 5.328 -3.581 1.00 42.40 S ATOM 0 H CYS A 12 19.180 7.888 -3.064 1.00 73.30 H new ATOM 0 HA CYS A 12 21.575 8.345 -4.677 1.00 73.13 H new ATOM 0 HB2 CYS A 12 21.643 5.907 -4.783 1.00 4.22 H new ATOM 0 HB3 CYS A 12 21.671 6.545 -3.151 1.00 4.22 H new ATOM 0 HG CYS A 12 18.751 6.014 -2.917 1.00 42.40 H new ATOM 171 N GLY A 13 18.687 7.253 -5.864 1.00 30.34 N ATOM 172 CA GLY A 13 17.893 7.113 -7.072 1.00 63.24 C ATOM 173 C GLY A 13 17.557 5.644 -7.342 1.00 11.24 C ATOM 174 O GLY A 13 17.392 5.242 -8.492 1.00 63.22 O ATOM 0 H GLY A 13 18.207 6.985 -5.005 1.00 30.34 H new ATOM 0 HA2 GLY A 13 16.972 7.688 -6.975 1.00 63.24 H new ATOM 0 HA3 GLY A 13 18.439 7.526 -7.920 1.00 63.24 H new ATOM 178 N GLN A 14 17.465 4.884 -6.260 1.00 51.31 N ATOM 179 CA GLN A 14 17.151 3.469 -6.364 1.00 0.53 C ATOM 180 C GLN A 14 15.666 3.277 -6.676 1.00 33.21 C ATOM 181 O GLN A 14 14.807 3.651 -5.878 1.00 21.51 O ATOM 182 CB GLN A 14 17.545 2.725 -5.087 1.00 71.11 C ATOM 183 CG GLN A 14 17.260 1.227 -5.216 1.00 3.34 C ATOM 184 CD GLN A 14 17.205 0.560 -3.840 1.00 35.34 C ATOM 185 OE1 GLN A 14 16.502 -0.414 -3.622 1.00 0.43 O ATOM 186 NE2 GLN A 14 17.982 1.136 -2.927 1.00 61.24 N ATOM 0 H GLN A 14 17.602 5.222 -5.307 1.00 51.31 H new ATOM 0 HA GLN A 14 17.732 3.047 -7.184 1.00 0.53 H new ATOM 0 HB2 GLN A 14 18.604 2.881 -4.883 1.00 71.11 H new ATOM 0 HB3 GLN A 14 16.994 3.132 -4.240 1.00 71.11 H new ATOM 0 HG2 GLN A 14 16.314 1.076 -5.735 1.00 3.34 H new ATOM 0 HG3 GLN A 14 18.034 0.756 -5.822 1.00 3.34 H new ATOM 0 HE21 GLN A 14 18.545 1.949 -3.176 1.00 61.24 H new ATOM 0 HE22 GLN A 14 18.015 0.765 -1.978 1.00 61.24 H new ATOM 195 N VAL A 15 15.409 2.693 -7.837 1.00 14.31 N ATOM 196 CA VAL A 15 14.041 2.446 -8.264 1.00 24.11 C ATOM 197 C VAL A 15 13.751 0.946 -8.186 1.00 32.22 C ATOM 198 O VAL A 15 14.291 0.164 -8.967 1.00 5.31 O ATOM 199 CB VAL A 15 13.816 3.027 -9.661 1.00 11.32 C ATOM 200 CG1 VAL A 15 12.448 2.618 -10.211 1.00 52.31 C ATOM 201 CG2 VAL A 15 13.971 4.550 -9.653 1.00 62.34 C ATOM 0 H VAL A 15 16.124 2.384 -8.495 1.00 14.31 H new ATOM 0 HA VAL A 15 13.337 2.948 -7.601 1.00 24.11 H new ATOM 0 HB VAL A 15 14.579 2.616 -10.322 1.00 11.32 H new ATOM 0 HG11 VAL A 15 12.313 3.044 -11.205 1.00 52.31 H new ATOM 0 HG12 VAL A 15 12.390 1.531 -10.271 1.00 52.31 H new ATOM 0 HG13 VAL A 15 11.665 2.987 -9.549 1.00 52.31 H new ATOM 0 HG21 VAL A 15 13.806 4.938 -10.658 1.00 62.34 H new ATOM 0 HG22 VAL A 15 13.241 4.986 -8.971 1.00 62.34 H new ATOM 0 HG23 VAL A 15 14.977 4.812 -9.324 1.00 62.34 H new ATOM 211 N VAL A 16 12.897 0.590 -7.238 1.00 25.23 N ATOM 212 CA VAL A 16 12.528 -0.803 -7.047 1.00 54.55 C ATOM 213 C VAL A 16 11.011 -0.948 -7.189 1.00 10.31 C ATOM 214 O VAL A 16 10.255 -0.143 -6.648 1.00 13.33 O ATOM 215 CB VAL A 16 13.054 -1.305 -5.702 1.00 21.21 C ATOM 216 CG1 VAL A 16 14.440 -0.729 -5.406 1.00 4.01 C ATOM 217 CG2 VAL A 16 12.073 -0.979 -4.574 1.00 33.43 C ATOM 0 H VAL A 16 12.450 1.242 -6.594 1.00 25.23 H new ATOM 0 HA VAL A 16 12.987 -1.428 -7.813 1.00 54.55 H new ATOM 0 HB VAL A 16 13.148 -2.389 -5.762 1.00 21.21 H new ATOM 0 HG11 VAL A 16 14.791 -1.102 -4.444 1.00 4.01 H new ATOM 0 HG12 VAL A 16 15.135 -1.033 -6.189 1.00 4.01 H new ATOM 0 HG13 VAL A 16 14.383 0.359 -5.375 1.00 4.01 H new ATOM 0 HG21 VAL A 16 12.471 -1.347 -3.628 1.00 33.43 H new ATOM 0 HG22 VAL A 16 11.933 0.100 -4.514 1.00 33.43 H new ATOM 0 HG23 VAL A 16 11.115 -1.458 -4.775 1.00 33.43 H new ATOM 227 N LYS A 17 10.613 -1.979 -7.919 1.00 72.11 N ATOM 228 CA LYS A 17 9.200 -2.240 -8.137 1.00 42.11 C ATOM 229 C LYS A 17 8.729 -3.325 -7.167 1.00 43.44 C ATOM 230 O LYS A 17 9.254 -4.437 -7.172 1.00 65.52 O ATOM 231 CB LYS A 17 8.939 -2.574 -9.607 1.00 51.03 C ATOM 232 CG LYS A 17 7.493 -3.028 -9.818 1.00 15.55 C ATOM 233 CD LYS A 17 7.388 -4.554 -9.797 1.00 22.31 C ATOM 234 CE LYS A 17 6.112 -5.026 -10.497 1.00 72.50 C ATOM 235 NZ LYS A 17 6.274 -4.963 -11.966 1.00 61.55 N ATOM 0 H LYS A 17 11.244 -2.644 -8.367 1.00 72.11 H new ATOM 0 HA LYS A 17 8.611 -1.347 -7.926 1.00 42.11 H new ATOM 0 HB2 LYS A 17 9.143 -1.699 -10.224 1.00 51.03 H new ATOM 0 HB3 LYS A 17 9.622 -3.359 -9.932 1.00 51.03 H new ATOM 0 HG2 LYS A 17 6.858 -2.606 -9.039 1.00 15.55 H new ATOM 0 HG3 LYS A 17 7.124 -2.648 -10.771 1.00 15.55 H new ATOM 0 HD2 LYS A 17 8.259 -4.989 -10.288 1.00 22.31 H new ATOM 0 HD3 LYS A 17 7.394 -4.908 -8.766 1.00 22.31 H new ATOM 0 HE2 LYS A 17 5.880 -6.047 -10.194 1.00 72.50 H new ATOM 0 HE3 LYS A 17 5.271 -4.404 -10.191 1.00 72.50 H new ATOM 0 HZ1 LYS A 17 5.481 -5.456 -12.424 1.00 61.55 H new ATOM 0 HZ2 LYS A 17 6.287 -3.969 -12.272 1.00 61.55 H new ATOM 0 HZ3 LYS A 17 7.168 -5.420 -12.237 1.00 61.55 H new ATOM 248 N VAL A 18 7.746 -2.962 -6.356 1.00 73.52 N ATOM 249 CA VAL A 18 7.199 -3.891 -5.382 1.00 25.51 C ATOM 250 C VAL A 18 6.401 -4.976 -6.109 1.00 60.24 C ATOM 251 O VAL A 18 5.483 -4.672 -6.869 1.00 41.21 O ATOM 252 CB VAL A 18 6.369 -3.133 -4.345 1.00 13.01 C ATOM 253 CG1 VAL A 18 5.668 -4.101 -3.389 1.00 2.33 C ATOM 254 CG2 VAL A 18 7.234 -2.133 -3.575 1.00 51.51 C ATOM 0 H VAL A 18 7.314 -2.038 -6.354 1.00 73.52 H new ATOM 0 HA VAL A 18 8.001 -4.388 -4.837 1.00 25.51 H new ATOM 0 HB VAL A 18 5.601 -2.572 -4.877 1.00 13.01 H new ATOM 0 HG11 VAL A 18 5.085 -3.536 -2.662 1.00 2.33 H new ATOM 0 HG12 VAL A 18 5.006 -4.756 -3.955 1.00 2.33 H new ATOM 0 HG13 VAL A 18 6.414 -4.702 -2.868 1.00 2.33 H new ATOM 0 HG21 VAL A 18 6.619 -1.607 -2.844 1.00 51.51 H new ATOM 0 HG22 VAL A 18 8.035 -2.665 -3.061 1.00 51.51 H new ATOM 0 HG23 VAL A 18 7.665 -1.413 -4.271 1.00 51.51 H new ATOM 264 N LEU A 19 6.781 -6.219 -5.851 1.00 1.14 N ATOM 265 CA LEU A 19 6.112 -7.349 -6.472 1.00 22.44 C ATOM 266 C LEU A 19 5.248 -8.060 -5.428 1.00 70.32 C ATOM 267 O LEU A 19 4.160 -8.541 -5.741 1.00 54.34 O ATOM 268 CB LEU A 19 7.130 -8.265 -7.154 1.00 65.35 C ATOM 269 CG LEU A 19 8.220 -8.848 -6.251 1.00 50.54 C ATOM 270 CD1 LEU A 19 8.081 -10.366 -6.134 1.00 23.45 C ATOM 271 CD2 LEU A 19 9.611 -8.434 -6.736 1.00 23.05 C ATOM 0 H LEU A 19 7.543 -6.468 -5.221 1.00 1.14 H new ATOM 0 HA LEU A 19 5.443 -7.009 -7.263 1.00 22.44 H new ATOM 0 HB2 LEU A 19 6.591 -9.091 -7.619 1.00 65.35 H new ATOM 0 HB3 LEU A 19 7.611 -7.706 -7.956 1.00 65.35 H new ATOM 0 HG LEU A 19 8.092 -8.436 -5.250 1.00 50.54 H new ATOM 0 HD11 LEU A 19 8.868 -10.755 -5.487 1.00 23.45 H new ATOM 0 HD12 LEU A 19 7.108 -10.611 -5.709 1.00 23.45 H new ATOM 0 HD13 LEU A 19 8.169 -10.817 -7.123 1.00 23.45 H new ATOM 0 HD21 LEU A 19 10.368 -8.861 -6.078 1.00 23.05 H new ATOM 0 HD22 LEU A 19 9.766 -8.799 -7.751 1.00 23.05 H new ATOM 0 HD23 LEU A 19 9.692 -7.347 -6.725 1.00 23.05 H new ATOM 283 N GLU A 20 5.766 -8.107 -4.210 1.00 12.52 N ATOM 284 CA GLU A 20 5.055 -8.751 -3.119 1.00 35.23 C ATOM 285 C GLU A 20 4.925 -7.795 -1.931 1.00 4.43 C ATOM 286 O GLU A 20 5.811 -7.736 -1.078 1.00 54.55 O ATOM 287 CB GLU A 20 5.748 -10.050 -2.704 1.00 64.13 C ATOM 288 CG GLU A 20 4.728 -11.165 -2.466 1.00 34.14 C ATOM 289 CD GLU A 20 5.426 -12.494 -2.172 1.00 14.43 C ATOM 290 OE1 GLU A 20 6.153 -12.604 -1.173 1.00 62.25 O ATOM 291 OE2 GLU A 20 5.189 -13.433 -3.023 1.00 20.42 O ATOM 0 H GLU A 20 6.670 -7.710 -3.954 1.00 12.52 H new ATOM 0 HA GLU A 20 4.054 -9.006 -3.465 1.00 35.23 H new ATOM 0 HB2 GLU A 20 6.451 -10.355 -3.479 1.00 64.13 H new ATOM 0 HB3 GLU A 20 6.328 -9.883 -1.796 1.00 64.13 H new ATOM 0 HG2 GLU A 20 4.080 -10.898 -1.631 1.00 34.14 H new ATOM 0 HG3 GLU A 20 4.090 -11.272 -3.343 1.00 34.14 H new ATOM 298 N GLU A 21 3.817 -7.070 -1.913 1.00 40.01 N ATOM 299 CA GLU A 21 3.560 -6.120 -0.844 1.00 64.11 C ATOM 300 C GLU A 21 3.651 -6.815 0.516 1.00 10.32 C ATOM 301 O GLU A 21 3.484 -8.030 0.609 1.00 0.22 O ATOM 302 CB GLU A 21 2.201 -5.444 -1.026 1.00 12.14 C ATOM 303 CG GLU A 21 1.065 -6.366 -0.575 1.00 43.24 C ATOM 304 CD GLU A 21 0.008 -6.509 -1.671 1.00 15.21 C ATOM 305 OE1 GLU A 21 -0.531 -5.499 -2.149 1.00 44.41 O ATOM 306 OE2 GLU A 21 -0.250 -7.722 -2.025 1.00 35.12 O ATOM 0 H GLU A 21 3.086 -7.121 -2.622 1.00 40.01 H new ATOM 0 HA GLU A 21 4.322 -5.342 -0.884 1.00 64.11 H new ATOM 0 HB2 GLU A 21 2.172 -4.518 -0.452 1.00 12.14 H new ATOM 0 HB3 GLU A 21 2.062 -5.175 -2.073 1.00 12.14 H new ATOM 0 HG2 GLU A 21 1.467 -7.347 -0.322 1.00 43.24 H new ATOM 0 HG3 GLU A 21 0.605 -5.967 0.329 1.00 43.24 H new ATOM 313 N GLY A 22 3.915 -6.013 1.538 1.00 43.52 N ATOM 314 CA GLY A 22 4.029 -6.535 2.889 1.00 73.14 C ATOM 315 C GLY A 22 3.289 -5.642 3.887 1.00 43.45 C ATOM 316 O GLY A 22 2.086 -5.797 4.091 1.00 24.20 O ATOM 0 H GLY A 22 4.053 -5.006 1.457 1.00 43.52 H new ATOM 0 HA2 GLY A 22 3.621 -7.545 2.928 1.00 73.14 H new ATOM 0 HA3 GLY A 22 5.080 -6.605 3.168 1.00 73.14 H new ATOM 320 N GLY A 23 4.039 -4.725 4.481 1.00 25.35 N ATOM 321 CA GLY A 23 3.470 -3.808 5.452 1.00 3.40 C ATOM 322 C GLY A 23 4.561 -2.965 6.116 1.00 1.13 C ATOM 323 O GLY A 23 4.598 -2.842 7.340 1.00 53.31 O ATOM 0 H GLY A 23 5.036 -4.598 4.308 1.00 25.35 H new ATOM 0 HA2 GLY A 23 2.749 -3.154 4.961 1.00 3.40 H new ATOM 0 HA3 GLY A 23 2.926 -4.369 6.212 1.00 3.40 H new ATOM 327 N GLY A 24 5.424 -2.407 5.280 1.00 44.32 N ATOM 328 CA GLY A 24 6.514 -1.579 5.769 1.00 35.23 C ATOM 329 C GLY A 24 6.955 -0.569 4.708 1.00 33.34 C ATOM 330 O GLY A 24 6.391 -0.525 3.616 1.00 13.13 O ATOM 0 H GLY A 24 5.391 -2.512 4.266 1.00 44.32 H new ATOM 0 HA2 GLY A 24 6.199 -1.052 6.669 1.00 35.23 H new ATOM 0 HA3 GLY A 24 7.358 -2.210 6.048 1.00 35.23 H new ATOM 334 N THR A 25 7.959 0.217 5.067 1.00 62.22 N ATOM 335 CA THR A 25 8.483 1.223 4.160 1.00 54.53 C ATOM 336 C THR A 25 9.905 0.862 3.725 1.00 74.41 C ATOM 337 O THR A 25 10.537 -0.008 4.322 1.00 64.21 O ATOM 338 CB THR A 25 8.386 2.583 4.855 1.00 24.32 C ATOM 339 OG1 THR A 25 8.469 3.525 3.789 1.00 31.12 O ATOM 340 CG2 THR A 25 9.614 2.888 5.717 1.00 23.51 C ATOM 0 H THR A 25 8.424 0.177 5.974 1.00 62.22 H new ATOM 0 HA THR A 25 7.899 1.269 3.241 1.00 54.53 H new ATOM 0 HB THR A 25 7.490 2.611 5.475 1.00 24.32 H new ATOM 0 HG1 THR A 25 8.243 4.418 4.123 1.00 31.12 H new ATOM 0 HG21 THR A 25 9.495 3.864 6.188 1.00 23.51 H new ATOM 0 HG22 THR A 25 9.717 2.124 6.487 1.00 23.51 H new ATOM 0 HG23 THR A 25 10.506 2.894 5.091 1.00 23.51 H new ATOM 348 N LEU A 26 10.365 1.548 2.689 1.00 31.04 N ATOM 349 CA LEU A 26 11.700 1.310 2.168 1.00 1.03 C ATOM 350 C LEU A 26 12.580 2.530 2.455 1.00 32.43 C ATOM 351 O LEU A 26 12.903 3.293 1.547 1.00 41.30 O ATOM 352 CB LEU A 26 11.638 0.932 0.687 1.00 1.34 C ATOM 353 CG LEU A 26 10.603 -0.130 0.309 1.00 24.41 C ATOM 354 CD1 LEU A 26 10.244 -0.042 -1.175 1.00 64.12 C ATOM 355 CD2 LEU A 26 11.086 -1.529 0.700 1.00 13.04 C ATOM 0 H LEU A 26 9.837 2.268 2.197 1.00 31.04 H new ATOM 0 HA LEU A 26 12.159 0.459 2.671 1.00 1.03 H new ATOM 0 HB2 LEU A 26 11.431 1.834 0.111 1.00 1.34 H new ATOM 0 HB3 LEU A 26 12.622 0.577 0.381 1.00 1.34 H new ATOM 0 HG LEU A 26 9.691 0.066 0.873 1.00 24.41 H new ATOM 0 HD11 LEU A 26 9.507 -0.808 -1.417 1.00 64.12 H new ATOM 0 HD12 LEU A 26 9.829 0.942 -1.391 1.00 64.12 H new ATOM 0 HD13 LEU A 26 11.140 -0.198 -1.776 1.00 64.12 H new ATOM 0 HD21 LEU A 26 10.332 -2.265 0.421 1.00 13.04 H new ATOM 0 HD22 LEU A 26 12.019 -1.750 0.182 1.00 13.04 H new ATOM 0 HD23 LEU A 26 11.251 -1.569 1.777 1.00 13.04 H new ATOM 367 N VAL A 27 12.941 2.674 3.721 1.00 20.35 N ATOM 368 CA VAL A 27 13.777 3.787 4.140 1.00 74.42 C ATOM 369 C VAL A 27 15.184 3.605 3.566 1.00 13.53 C ATOM 370 O VAL A 27 15.942 2.756 4.032 1.00 61.05 O ATOM 371 CB VAL A 27 13.763 3.907 5.665 1.00 52.41 C ATOM 372 CG1 VAL A 27 14.687 5.034 6.134 1.00 74.22 C ATOM 373 CG2 VAL A 27 12.339 4.113 6.185 1.00 21.41 C ATOM 0 H VAL A 27 12.670 2.038 4.471 1.00 20.35 H new ATOM 0 HA VAL A 27 13.386 4.727 3.751 1.00 74.42 H new ATOM 0 HB VAL A 27 14.139 2.971 6.079 1.00 52.41 H new ATOM 0 HG11 VAL A 27 14.659 5.099 7.222 1.00 74.22 H new ATOM 0 HG12 VAL A 27 15.707 4.828 5.809 1.00 74.22 H new ATOM 0 HG13 VAL A 27 14.354 5.979 5.706 1.00 74.22 H new ATOM 0 HG21 VAL A 27 12.357 4.195 7.272 1.00 21.41 H new ATOM 0 HG22 VAL A 27 11.925 5.027 5.759 1.00 21.41 H new ATOM 0 HG23 VAL A 27 11.720 3.264 5.896 1.00 21.41 H new ATOM 383 N CYS A 28 15.489 4.417 2.565 1.00 24.01 N ATOM 384 CA CYS A 28 16.792 4.357 1.925 1.00 51.52 C ATOM 385 C CYS A 28 17.458 5.727 2.061 1.00 3.04 C ATOM 386 O CYS A 28 16.812 6.758 1.882 1.00 74.15 O ATOM 387 CB CYS A 28 16.684 3.920 0.462 1.00 31.52 C ATOM 388 SG CYS A 28 18.266 3.420 -0.309 1.00 52.41 S ATOM 0 H CYS A 28 14.857 5.120 2.181 1.00 24.01 H new ATOM 0 HA CYS A 28 17.407 3.604 2.418 1.00 51.52 H new ATOM 0 HB2 CYS A 28 15.985 3.086 0.397 1.00 31.52 H new ATOM 0 HB3 CYS A 28 16.257 4.739 -0.117 1.00 31.52 H new ATOM 0 HG CYS A 28 18.272 2.133 -0.492 1.00 52.41 H new ATOM 393 N CYS A 29 18.745 5.696 2.379 1.00 61.22 N ATOM 394 CA CYS A 29 19.506 6.923 2.542 1.00 23.53 C ATOM 395 C CYS A 29 18.882 7.726 3.685 1.00 21.10 C ATOM 396 O CYS A 29 19.023 8.947 3.739 1.00 64.13 O ATOM 397 CB CYS A 29 19.565 7.728 1.244 1.00 41.43 C ATOM 398 SG CYS A 29 20.625 7.005 -0.061 1.00 11.41 S ATOM 0 H CYS A 29 19.279 4.840 2.528 1.00 61.22 H new ATOM 0 HA CYS A 29 20.540 6.683 2.790 1.00 23.53 H new ATOM 0 HB2 CYS A 29 18.553 7.834 0.853 1.00 41.43 H new ATOM 0 HB3 CYS A 29 19.926 8.731 1.471 1.00 41.43 H new ATOM 0 HG CYS A 29 20.067 7.182 -1.221 1.00 11.41 H new ATOM 403 N GLY A 30 18.207 7.009 4.571 1.00 75.34 N ATOM 404 CA GLY A 30 17.561 7.640 5.709 1.00 51.34 C ATOM 405 C GLY A 30 16.318 8.418 5.272 1.00 35.22 C ATOM 406 O GLY A 30 15.910 9.367 5.939 1.00 51.11 O ATOM 0 H GLY A 30 18.093 5.996 4.524 1.00 75.34 H new ATOM 0 HA2 GLY A 30 17.281 6.881 6.440 1.00 51.34 H new ATOM 0 HA3 GLY A 30 18.262 8.314 6.202 1.00 51.34 H new ATOM 410 N GLU A 31 15.751 7.986 4.155 1.00 34.13 N ATOM 411 CA GLU A 31 14.562 8.630 3.622 1.00 50.22 C ATOM 412 C GLU A 31 13.603 7.584 3.051 1.00 11.14 C ATOM 413 O GLU A 31 13.998 6.756 2.233 1.00 61.42 O ATOM 414 CB GLU A 31 14.932 9.672 2.564 1.00 34.42 C ATOM 415 CG GLU A 31 13.720 10.530 2.194 1.00 42.05 C ATOM 416 CD GLU A 31 13.945 11.993 2.580 1.00 24.21 C ATOM 417 OE1 GLU A 31 14.792 12.283 3.439 1.00 35.21 O ATOM 418 OE2 GLU A 31 13.206 12.842 1.953 1.00 55.45 O ATOM 0 H GLU A 31 16.093 7.198 3.605 1.00 34.13 H new ATOM 0 HA GLU A 31 14.057 9.150 4.436 1.00 50.22 H new ATOM 0 HB2 GLU A 31 15.732 10.309 2.940 1.00 34.42 H new ATOM 0 HB3 GLU A 31 15.314 9.172 1.674 1.00 34.42 H new ATOM 0 HG2 GLU A 31 13.532 10.458 1.123 1.00 42.05 H new ATOM 0 HG3 GLU A 31 12.833 10.149 2.700 1.00 42.05 H new ATOM 425 N ASP A 32 12.360 7.657 3.505 1.00 3.03 N ATOM 426 CA ASP A 32 11.341 6.727 3.050 1.00 24.14 C ATOM 427 C ASP A 32 11.140 6.895 1.542 1.00 2.23 C ATOM 428 O ASP A 32 10.675 7.940 1.087 1.00 21.43 O ATOM 429 CB ASP A 32 10.002 6.997 3.738 1.00 14.15 C ATOM 430 CG ASP A 32 8.765 6.678 2.896 1.00 24.50 C ATOM 431 OD1 ASP A 32 8.555 5.527 2.483 1.00 73.25 O ATOM 432 OD2 ASP A 32 7.989 7.682 2.664 1.00 64.50 O ATOM 0 H ASP A 32 12.036 8.346 4.183 1.00 3.03 H new ATOM 0 HA ASP A 32 11.674 5.718 3.292 1.00 24.14 H new ATOM 0 HB2 ASP A 32 9.958 6.412 4.656 1.00 14.15 H new ATOM 0 HB3 ASP A 32 9.965 8.047 4.027 1.00 14.15 H new ATOM 437 N MET A 33 11.500 5.852 0.810 1.00 1.21 N ATOM 438 CA MET A 33 11.365 5.872 -0.637 1.00 21.32 C ATOM 439 C MET A 33 9.985 6.385 -1.052 1.00 72.12 C ATOM 440 O MET A 33 8.985 6.080 -0.405 1.00 21.42 O ATOM 441 CB MET A 33 11.572 4.459 -1.188 1.00 12.11 C ATOM 442 CG MET A 33 12.215 4.500 -2.576 1.00 11.03 C ATOM 443 SD MET A 33 13.015 2.944 -2.924 1.00 31.55 S ATOM 444 CE MET A 33 14.067 2.806 -1.488 1.00 13.50 C ATOM 0 H MET A 33 11.885 4.988 1.191 1.00 1.21 H new ATOM 0 HA MET A 33 12.119 6.545 -1.045 1.00 21.32 H new ATOM 0 HB2 MET A 33 12.204 3.888 -0.507 1.00 12.11 H new ATOM 0 HB3 MET A 33 10.614 3.942 -1.242 1.00 12.11 H new ATOM 0 HG2 MET A 33 11.456 4.705 -3.331 1.00 11.03 H new ATOM 0 HG3 MET A 33 12.942 5.311 -2.625 1.00 11.03 H new ATOM 0 HE1 MET A 33 15.038 2.411 -1.785 1.00 13.50 H new ATOM 0 HE2 MET A 33 14.198 3.790 -1.037 1.00 13.50 H new ATOM 0 HE3 MET A 33 13.608 2.133 -0.764 1.00 13.50 H new ATOM 454 N VAL A 34 9.976 7.156 -2.129 1.00 14.22 N ATOM 455 CA VAL A 34 8.735 7.715 -2.639 1.00 32.13 C ATOM 456 C VAL A 34 8.133 6.756 -3.667 1.00 71.32 C ATOM 457 O VAL A 34 8.843 5.936 -4.246 1.00 61.24 O ATOM 458 CB VAL A 34 8.984 9.116 -3.201 1.00 10.31 C ATOM 459 CG1 VAL A 34 10.075 9.838 -2.409 1.00 40.14 C ATOM 460 CG2 VAL A 34 9.334 9.055 -4.689 1.00 3.10 C ATOM 0 H VAL A 34 10.808 7.407 -2.663 1.00 14.22 H new ATOM 0 HA VAL A 34 8.008 7.827 -1.835 1.00 32.13 H new ATOM 0 HB VAL A 34 8.062 9.688 -3.098 1.00 10.31 H new ATOM 0 HG11 VAL A 34 10.232 10.831 -2.829 1.00 40.14 H new ATOM 0 HG12 VAL A 34 9.768 9.929 -1.367 1.00 40.14 H new ATOM 0 HG13 VAL A 34 11.003 9.269 -2.466 1.00 40.14 H new ATOM 0 HG21 VAL A 34 9.506 10.064 -5.064 1.00 3.10 H new ATOM 0 HG22 VAL A 34 10.236 8.458 -4.827 1.00 3.10 H new ATOM 0 HG23 VAL A 34 8.510 8.600 -5.238 1.00 3.10 H new ATOM 470 N LYS A 35 6.829 6.890 -3.862 1.00 53.13 N ATOM 471 CA LYS A 35 6.124 6.046 -4.812 1.00 34.45 C ATOM 472 C LYS A 35 6.119 6.721 -6.183 1.00 43.24 C ATOM 473 O LYS A 35 6.205 7.944 -6.278 1.00 5.34 O ATOM 474 CB LYS A 35 4.726 5.705 -4.289 1.00 3.41 C ATOM 475 CG LYS A 35 4.405 4.225 -4.505 1.00 40.04 C ATOM 476 CD LYS A 35 4.167 3.515 -3.171 1.00 22.30 C ATOM 477 CE LYS A 35 2.742 3.757 -2.668 1.00 4.33 C ATOM 478 NZ LYS A 35 2.108 2.481 -2.272 1.00 60.54 N ATOM 0 H LYS A 35 6.243 7.570 -3.378 1.00 53.13 H new ATOM 0 HA LYS A 35 6.638 5.092 -4.929 1.00 34.45 H new ATOM 0 HB2 LYS A 35 4.663 5.943 -3.227 1.00 3.41 H new ATOM 0 HB3 LYS A 35 3.984 6.320 -4.798 1.00 3.41 H new ATOM 0 HG2 LYS A 35 3.521 4.129 -5.135 1.00 40.04 H new ATOM 0 HG3 LYS A 35 5.227 3.744 -5.035 1.00 40.04 H new ATOM 0 HD2 LYS A 35 4.338 2.445 -3.289 1.00 22.30 H new ATOM 0 HD3 LYS A 35 4.883 3.873 -2.431 1.00 22.30 H new ATOM 0 HE2 LYS A 35 2.761 4.439 -1.818 1.00 4.33 H new ATOM 0 HE3 LYS A 35 2.151 4.236 -3.448 1.00 4.33 H new ATOM 0 HZ1 LYS A 35 1.222 2.677 -1.764 1.00 60.54 H new ATOM 0 HZ2 LYS A 35 1.903 1.917 -3.121 1.00 60.54 H new ATOM 0 HZ3 LYS A 35 2.753 1.951 -1.652 1.00 60.54 H new ATOM 491 N GLN A 36 6.019 5.894 -7.214 1.00 50.13 N ATOM 492 CA GLN A 36 6.002 6.396 -8.577 1.00 64.04 C ATOM 493 C GLN A 36 4.699 6.001 -9.273 1.00 73.41 C ATOM 494 O GLN A 36 4.336 6.581 -10.296 1.00 34.15 O ATOM 495 CB GLN A 36 7.217 5.893 -9.361 1.00 52.34 C ATOM 496 CG GLN A 36 8.514 6.172 -8.600 1.00 23.33 C ATOM 497 CD GLN A 36 8.926 7.639 -8.734 1.00 34.51 C ATOM 498 OE1 GLN A 36 9.645 8.029 -9.639 1.00 24.02 O ATOM 499 NE2 GLN A 36 8.429 8.429 -7.785 1.00 63.10 N ATOM 0 H GLN A 36 5.949 4.880 -7.132 1.00 50.13 H new ATOM 0 HA GLN A 36 6.057 7.484 -8.543 1.00 64.04 H new ATOM 0 HB2 GLN A 36 7.120 4.822 -9.541 1.00 52.34 H new ATOM 0 HB3 GLN A 36 7.252 6.379 -10.336 1.00 52.34 H new ATOM 0 HG2 GLN A 36 8.382 5.923 -7.547 1.00 23.33 H new ATOM 0 HG3 GLN A 36 9.309 5.531 -8.982 1.00 23.33 H new ATOM 0 HE21 GLN A 36 7.833 8.037 -7.056 1.00 63.10 H new ATOM 0 HE22 GLN A 36 8.644 9.426 -7.787 1.00 63.10 H new ATOM 509 N ALA B 1 23.353 -3.027 -4.767 1.00 52.52 N ATOM 510 CA ALA B 1 22.109 -3.719 -5.057 1.00 74.13 C ATOM 511 C ALA B 1 22.227 -4.429 -6.406 1.00 60.34 C ATOM 512 O ALA B 1 21.982 -5.631 -6.503 1.00 65.03 O ATOM 513 CB ALA B 1 20.949 -2.722 -5.023 1.00 54.03 C ATOM 0 H1 ALA B 1 23.547 -3.075 -3.746 1.00 52.52 H new ATOM 0 H2 ALA B 1 24.131 -3.478 -5.289 1.00 52.52 H new ATOM 0 H3 ALA B 1 23.273 -2.032 -5.058 1.00 52.52 H new ATOM 0 HA ALA B 1 21.908 -4.478 -4.301 1.00 74.13 H new ATOM 0 HB1 ALA B 1 20.016 -3.242 -5.241 1.00 54.03 H new ATOM 0 HB2 ALA B 1 20.889 -2.267 -4.034 1.00 54.03 H new ATOM 0 HB3 ALA B 1 21.115 -1.946 -5.770 1.00 54.03 H new ATOM 519 N ASN B 2 22.603 -3.658 -7.415 1.00 51.42 N ATOM 520 CA ASN B 2 22.757 -4.198 -8.755 1.00 2.55 C ATOM 521 C ASN B 2 21.381 -4.563 -9.314 1.00 52.21 C ATOM 522 O ASN B 2 20.603 -5.252 -8.657 1.00 33.34 O ATOM 523 CB ASN B 2 23.614 -5.465 -8.742 1.00 74.15 C ATOM 524 CG ASN B 2 24.896 -5.253 -7.935 1.00 72.20 C ATOM 525 OD1 ASN B 2 24.882 -5.125 -6.721 1.00 71.34 O ATOM 526 ND2 ASN B 2 26.001 -5.222 -8.673 1.00 61.32 N ATOM 0 H ASN B 2 22.806 -2.662 -7.331 1.00 51.42 H new ATOM 0 HA ASN B 2 23.242 -3.441 -9.371 1.00 2.55 H new ATOM 0 HB2 ASN B 2 23.043 -6.290 -8.315 1.00 74.15 H new ATOM 0 HB3 ASN B 2 23.866 -5.748 -9.764 1.00 74.15 H new ATOM 0 HD21 ASN B 2 26.908 -5.085 -8.227 1.00 61.32 H new ATOM 0 HD22 ASN B 2 25.942 -5.336 -9.685 1.00 61.32 H new ATOM 533 N GLU B 3 21.122 -4.084 -10.523 1.00 5.13 N ATOM 534 CA GLU B 3 19.854 -4.352 -11.178 1.00 32.02 C ATOM 535 C GLU B 3 19.620 -5.860 -11.287 1.00 51.52 C ATOM 536 O GLU B 3 20.560 -6.646 -11.183 1.00 34.11 O ATOM 537 CB GLU B 3 19.797 -3.687 -12.555 1.00 21.15 C ATOM 538 CG GLU B 3 19.839 -2.163 -12.430 1.00 14.52 C ATOM 539 CD GLU B 3 19.677 -1.496 -13.798 1.00 31.41 C ATOM 540 OE1 GLU B 3 18.689 -1.754 -14.500 1.00 14.31 O ATOM 541 OE2 GLU B 3 20.625 -0.683 -14.123 1.00 21.31 O ATOM 0 H GLU B 3 21.770 -3.512 -11.065 1.00 5.13 H new ATOM 0 HA GLU B 3 19.056 -3.924 -10.571 1.00 32.02 H new ATOM 0 HB2 GLU B 3 20.635 -4.029 -13.163 1.00 21.15 H new ATOM 0 HB3 GLU B 3 18.885 -3.988 -13.071 1.00 21.15 H new ATOM 0 HG2 GLU B 3 19.046 -1.827 -11.762 1.00 14.52 H new ATOM 0 HG3 GLU B 3 20.784 -1.857 -11.982 1.00 14.52 H new ATOM 548 N GLY B 4 18.361 -6.218 -11.494 1.00 51.32 N ATOM 549 CA GLY B 4 17.992 -7.618 -11.618 1.00 40.42 C ATOM 550 C GLY B 4 18.171 -8.352 -10.288 1.00 15.45 C ATOM 551 O GLY B 4 18.610 -9.500 -10.263 1.00 45.15 O ATOM 0 H GLY B 4 17.584 -5.563 -11.579 1.00 51.32 H new ATOM 0 HA2 GLY B 4 16.955 -7.697 -11.944 1.00 40.42 H new ATOM 0 HA3 GLY B 4 18.604 -8.093 -12.385 1.00 40.42 H new ATOM 555 N ASP B 5 17.820 -7.659 -9.215 1.00 11.00 N ATOM 556 CA ASP B 5 17.936 -8.230 -7.884 1.00 75.20 C ATOM 557 C ASP B 5 16.578 -8.158 -7.182 1.00 0.13 C ATOM 558 O ASP B 5 15.655 -7.512 -7.676 1.00 31.23 O ATOM 559 CB ASP B 5 18.948 -7.455 -7.038 1.00 31.31 C ATOM 560 CG ASP B 5 20.386 -7.969 -7.119 1.00 3.45 C ATOM 561 OD1 ASP B 5 20.651 -8.970 -6.349 1.00 63.45 O ATOM 562 OD2 ASP B 5 21.213 -7.439 -7.877 1.00 14.03 O ATOM 0 H ASP B 5 17.455 -6.707 -9.240 1.00 11.00 H new ATOM 0 HA ASP B 5 18.269 -9.262 -7.988 1.00 75.20 H new ATOM 0 HB2 ASP B 5 18.934 -6.410 -7.348 1.00 31.31 H new ATOM 0 HB3 ASP B 5 18.626 -7.483 -5.997 1.00 31.31 H new ATOM 567 N VAL B 6 16.500 -8.829 -6.043 1.00 33.53 N ATOM 568 CA VAL B 6 15.271 -8.849 -5.268 1.00 73.44 C ATOM 569 C VAL B 6 15.600 -8.624 -3.791 1.00 42.33 C ATOM 570 O VAL B 6 16.646 -9.060 -3.311 1.00 11.23 O ATOM 571 CB VAL B 6 14.515 -10.155 -5.520 1.00 21.13 C ATOM 572 CG1 VAL B 6 13.551 -10.460 -4.373 1.00 33.24 C ATOM 573 CG2 VAL B 6 13.776 -10.112 -6.859 1.00 43.03 C ATOM 0 H VAL B 6 17.268 -9.363 -5.638 1.00 33.53 H new ATOM 0 HA VAL B 6 14.610 -8.041 -5.580 1.00 73.44 H new ATOM 0 HB VAL B 6 15.247 -10.961 -5.567 1.00 21.13 H new ATOM 0 HG11 VAL B 6 13.026 -11.393 -4.577 1.00 33.24 H new ATOM 0 HG12 VAL B 6 14.111 -10.554 -3.443 1.00 33.24 H new ATOM 0 HG13 VAL B 6 12.828 -9.650 -4.281 1.00 33.24 H new ATOM 0 HG21 VAL B 6 13.247 -11.053 -7.013 1.00 43.03 H new ATOM 0 HG22 VAL B 6 13.060 -9.290 -6.853 1.00 43.03 H new ATOM 0 HG23 VAL B 6 14.493 -9.963 -7.666 1.00 43.03 H new ATOM 583 N TYR B 7 14.689 -7.943 -3.112 1.00 60.42 N ATOM 584 CA TYR B 7 14.869 -7.656 -1.699 1.00 43.52 C ATOM 585 C TYR B 7 13.628 -8.050 -0.896 1.00 21.41 C ATOM 586 O TYR B 7 12.526 -7.584 -1.180 1.00 61.04 O ATOM 587 CB TYR B 7 15.066 -6.141 -1.599 1.00 65.11 C ATOM 588 CG TYR B 7 16.528 -5.697 -1.685 1.00 72.13 C ATOM 589 CD1 TYR B 7 17.343 -5.786 -0.575 1.00 33.14 C ATOM 590 CD2 TYR B 7 17.031 -5.207 -2.873 1.00 2.21 C ATOM 591 CE1 TYR B 7 18.718 -5.367 -0.656 1.00 34.31 C ATOM 592 CE2 TYR B 7 18.407 -4.788 -2.954 1.00 70.53 C ATOM 593 CZ TYR B 7 19.182 -4.890 -1.841 1.00 52.34 C ATOM 594 OH TYR B 7 20.481 -4.495 -1.918 1.00 42.52 O ATOM 0 H TYR B 7 13.824 -7.582 -3.514 1.00 60.42 H new ATOM 0 HA TYR B 7 15.714 -8.216 -1.299 1.00 43.52 H new ATOM 0 HB2 TYR B 7 14.503 -5.658 -2.397 1.00 65.11 H new ATOM 0 HB3 TYR B 7 14.646 -5.792 -0.656 1.00 65.11 H new ATOM 0 HD1 TYR B 7 16.949 -6.170 0.355 1.00 33.14 H new ATOM 0 HD2 TYR B 7 16.393 -5.138 -3.742 1.00 2.21 H new ATOM 0 HE1 TYR B 7 19.366 -5.430 0.206 1.00 34.31 H new ATOM 0 HE2 TYR B 7 18.814 -4.402 -3.877 1.00 70.53 H new ATOM 0 HH TYR B 7 21.020 -5.020 -1.291 1.00 42.52 H new ATOM 604 N LYS B 8 13.849 -8.905 0.091 1.00 73.51 N ATOM 605 CA LYS B 8 12.762 -9.368 0.937 1.00 5.14 C ATOM 606 C LYS B 8 13.007 -8.903 2.375 1.00 71.44 C ATOM 607 O LYS B 8 14.099 -9.083 2.911 1.00 11.22 O ATOM 608 CB LYS B 8 12.585 -10.882 0.802 1.00 21.34 C ATOM 609 CG LYS B 8 11.793 -11.449 1.982 1.00 11.02 C ATOM 610 CD LYS B 8 10.555 -12.207 1.497 1.00 1.14 C ATOM 611 CE LYS B 8 10.479 -13.597 2.132 1.00 12.30 C ATOM 612 NZ LYS B 8 9.166 -14.222 1.857 1.00 51.40 N ATOM 0 H LYS B 8 14.765 -9.289 0.324 1.00 73.51 H new ATOM 0 HA LYS B 8 11.817 -8.930 0.616 1.00 5.14 H new ATOM 0 HB2 LYS B 8 12.068 -11.110 -0.130 1.00 21.34 H new ATOM 0 HB3 LYS B 8 13.562 -11.363 0.751 1.00 21.34 H new ATOM 0 HG2 LYS B 8 12.428 -12.117 2.564 1.00 11.02 H new ATOM 0 HG3 LYS B 8 11.491 -10.638 2.645 1.00 11.02 H new ATOM 0 HD2 LYS B 8 9.657 -11.641 1.745 1.00 1.14 H new ATOM 0 HD3 LYS B 8 10.584 -12.300 0.411 1.00 1.14 H new ATOM 0 HE2 LYS B 8 11.277 -14.227 1.739 1.00 12.30 H new ATOM 0 HE3 LYS B 8 10.634 -13.520 3.208 1.00 12.30 H new ATOM 0 HZ1 LYS B 8 9.132 -15.165 2.295 1.00 51.40 H new ATOM 0 HZ2 LYS B 8 8.409 -13.628 2.253 1.00 51.40 H new ATOM 0 HZ3 LYS B 8 9.033 -14.313 0.830 1.00 51.40 H new ATOM 625 N CYS B 9 11.972 -8.316 2.957 1.00 4.40 N ATOM 626 CA CYS B 9 12.061 -7.824 4.321 1.00 0.34 C ATOM 627 C CYS B 9 12.036 -9.026 5.268 1.00 41.14 C ATOM 628 O CYS B 9 11.482 -10.072 4.933 1.00 23.55 O ATOM 629 CB CYS B 9 10.946 -6.825 4.637 1.00 62.42 C ATOM 630 SG CYS B 9 10.986 -6.140 6.335 1.00 31.14 S ATOM 0 H CYS B 9 11.067 -8.170 2.509 1.00 4.40 H new ATOM 0 HA CYS B 9 12.995 -7.278 4.453 1.00 0.34 H new ATOM 0 HB2 CYS B 9 11.004 -6.001 3.926 1.00 62.42 H new ATOM 0 HB3 CYS B 9 9.984 -7.314 4.480 1.00 62.42 H new ATOM 0 HG CYS B 9 9.796 -5.738 6.669 1.00 31.14 H new ATOM 635 N GLU B 10 12.642 -8.836 6.431 1.00 52.20 N ATOM 636 CA GLU B 10 12.696 -9.891 7.427 1.00 33.31 C ATOM 637 C GLU B 10 11.744 -9.579 8.583 1.00 13.44 C ATOM 638 O GLU B 10 12.020 -9.926 9.731 1.00 12.30 O ATOM 639 CB GLU B 10 14.125 -10.095 7.934 1.00 51.45 C ATOM 640 CG GLU B 10 14.927 -10.974 6.972 1.00 11.33 C ATOM 641 CD GLU B 10 14.902 -12.438 7.417 1.00 15.51 C ATOM 642 OE1 GLU B 10 14.706 -12.720 8.609 1.00 53.21 O ATOM 643 OE2 GLU B 10 15.095 -13.297 6.475 1.00 31.13 O ATOM 0 H GLU B 10 13.100 -7.967 6.705 1.00 52.20 H new ATOM 0 HA GLU B 10 12.376 -10.822 6.959 1.00 33.31 H new ATOM 0 HB2 GLU B 10 14.617 -9.129 8.045 1.00 51.45 H new ATOM 0 HB3 GLU B 10 14.102 -10.557 8.921 1.00 51.45 H new ATOM 0 HG2 GLU B 10 14.515 -10.889 5.966 1.00 11.33 H new ATOM 0 HG3 GLU B 10 15.958 -10.622 6.925 1.00 11.33 H new ATOM 650 N LEU B 11 10.642 -8.925 8.241 1.00 21.33 N ATOM 651 CA LEU B 11 9.648 -8.562 9.237 1.00 60.13 C ATOM 652 C LEU B 11 8.249 -8.777 8.655 1.00 44.40 C ATOM 653 O LEU B 11 7.533 -9.687 9.071 1.00 52.34 O ATOM 654 CB LEU B 11 9.893 -7.139 9.743 1.00 75.33 C ATOM 655 CG LEU B 11 10.561 -7.021 11.115 1.00 62.24 C ATOM 656 CD1 LEU B 11 11.850 -6.202 11.026 1.00 3.41 C ATOM 657 CD2 LEU B 11 9.590 -6.453 12.151 1.00 73.10 C ATOM 0 H LEU B 11 10.416 -8.638 7.289 1.00 21.33 H new ATOM 0 HA LEU B 11 9.731 -9.205 10.113 1.00 60.13 H new ATOM 0 HB2 LEU B 11 10.512 -6.617 9.013 1.00 75.33 H new ATOM 0 HB3 LEU B 11 8.936 -6.618 9.781 1.00 75.33 H new ATOM 0 HG LEU B 11 10.837 -8.021 11.449 1.00 62.24 H new ATOM 0 HD11 LEU B 11 12.306 -6.133 12.014 1.00 3.41 H new ATOM 0 HD12 LEU B 11 12.543 -6.688 10.340 1.00 3.41 H new ATOM 0 HD13 LEU B 11 11.621 -5.201 10.661 1.00 3.41 H new ATOM 0 HD21 LEU B 11 10.090 -6.380 13.117 1.00 73.10 H new ATOM 0 HD22 LEU B 11 9.261 -5.463 11.837 1.00 73.10 H new ATOM 0 HD23 LEU B 11 8.726 -7.111 12.239 1.00 73.10 H new ATOM 669 N CYS B 12 7.901 -7.922 7.704 1.00 21.22 N ATOM 670 CA CYS B 12 6.601 -8.007 7.062 1.00 53.23 C ATOM 671 C CYS B 12 6.665 -9.093 5.986 1.00 4.02 C ATOM 672 O CYS B 12 5.774 -9.936 5.896 1.00 41.21 O ATOM 673 CB CYS B 12 6.167 -6.658 6.484 1.00 14.14 C ATOM 674 SG CYS B 12 7.373 -5.885 5.347 1.00 74.22 S ATOM 0 H CYS B 12 8.497 -7.168 7.363 1.00 21.22 H new ATOM 0 HA CYS B 12 5.845 -8.273 7.801 1.00 53.23 H new ATOM 0 HB2 CYS B 12 5.224 -6.793 5.954 1.00 14.14 H new ATOM 0 HB3 CYS B 12 5.974 -5.971 7.308 1.00 14.14 H new ATOM 0 HG CYS B 12 7.003 -4.666 5.085 1.00 74.22 H new ATOM 679 N GLY B 13 7.730 -9.038 5.198 1.00 54.51 N ATOM 680 CA GLY B 13 7.922 -10.006 4.132 1.00 22.53 C ATOM 681 C GLY B 13 7.664 -9.373 2.763 1.00 32.41 C ATOM 682 O GLY B 13 7.187 -10.041 1.847 1.00 34.02 O ATOM 0 H GLY B 13 8.468 -8.338 5.277 1.00 54.51 H new ATOM 0 HA2 GLY B 13 8.939 -10.397 4.170 1.00 22.53 H new ATOM 0 HA3 GLY B 13 7.250 -10.851 4.278 1.00 22.53 H new ATOM 686 N GLN B 14 7.992 -8.094 2.667 1.00 4.43 N ATOM 687 CA GLN B 14 7.802 -7.364 1.425 1.00 40.41 C ATOM 688 C GLN B 14 8.928 -7.686 0.442 1.00 61.41 C ATOM 689 O GLN B 14 10.105 -7.605 0.791 1.00 53.42 O ATOM 690 CB GLN B 14 7.713 -5.858 1.682 1.00 1.22 C ATOM 691 CG GLN B 14 7.662 -5.080 0.366 1.00 10.40 C ATOM 692 CD GLN B 14 6.917 -3.754 0.542 1.00 41.31 C ATOM 693 OE1 GLN B 14 5.963 -3.452 -0.155 1.00 44.25 O ATOM 694 NE2 GLN B 14 7.406 -2.984 1.510 1.00 10.51 N ATOM 0 H GLN B 14 8.388 -7.544 3.429 1.00 4.43 H new ATOM 0 HA GLN B 14 6.858 -7.680 0.982 1.00 40.41 H new ATOM 0 HB2 GLN B 14 6.824 -5.638 2.273 1.00 1.22 H new ATOM 0 HB3 GLN B 14 8.573 -5.534 2.267 1.00 1.22 H new ATOM 0 HG2 GLN B 14 8.675 -4.888 0.013 1.00 10.40 H new ATOM 0 HG3 GLN B 14 7.167 -5.681 -0.397 1.00 10.40 H new ATOM 0 HE21 GLN B 14 8.208 -3.299 2.056 1.00 10.51 H new ATOM 0 HE22 GLN B 14 6.979 -2.079 1.706 1.00 10.51 H new ATOM 703 N VAL B 15 8.528 -8.049 -0.769 1.00 3.32 N ATOM 704 CA VAL B 15 9.490 -8.384 -1.805 1.00 14.12 C ATOM 705 C VAL B 15 9.406 -7.348 -2.928 1.00 3.51 C ATOM 706 O VAL B 15 8.343 -7.143 -3.511 1.00 74.43 O ATOM 707 CB VAL B 15 9.254 -9.815 -2.293 1.00 53.45 C ATOM 708 CG1 VAL B 15 10.241 -10.185 -3.402 1.00 65.15 C ATOM 709 CG2 VAL B 15 9.332 -10.810 -1.135 1.00 31.21 C ATOM 0 H VAL B 15 7.551 -8.118 -1.055 1.00 3.32 H new ATOM 0 HA VAL B 15 10.505 -8.352 -1.409 1.00 14.12 H new ATOM 0 HB VAL B 15 8.248 -9.865 -2.709 1.00 53.45 H new ATOM 0 HG11 VAL B 15 10.052 -11.207 -3.731 1.00 65.15 H new ATOM 0 HG12 VAL B 15 10.115 -9.504 -4.243 1.00 65.15 H new ATOM 0 HG13 VAL B 15 11.260 -10.109 -3.023 1.00 65.15 H new ATOM 0 HG21 VAL B 15 9.161 -11.819 -1.510 1.00 31.21 H new ATOM 0 HG22 VAL B 15 10.319 -10.757 -0.675 1.00 31.21 H new ATOM 0 HG23 VAL B 15 8.572 -10.565 -0.393 1.00 31.21 H new ATOM 719 N VAL B 16 10.542 -6.721 -3.196 1.00 20.00 N ATOM 720 CA VAL B 16 10.610 -5.711 -4.238 1.00 43.51 C ATOM 721 C VAL B 16 11.786 -6.021 -5.168 1.00 34.33 C ATOM 722 O VAL B 16 12.871 -6.370 -4.707 1.00 51.10 O ATOM 723 CB VAL B 16 10.698 -4.317 -3.611 1.00 53.31 C ATOM 724 CG1 VAL B 16 9.816 -4.221 -2.364 1.00 51.12 C ATOM 725 CG2 VAL B 16 12.148 -3.951 -3.288 1.00 0.35 C ATOM 0 H VAL B 16 11.422 -6.893 -2.710 1.00 20.00 H new ATOM 0 HA VAL B 16 9.703 -5.726 -4.843 1.00 43.51 H new ATOM 0 HB VAL B 16 10.327 -3.597 -4.340 1.00 53.31 H new ATOM 0 HG11 VAL B 16 9.896 -3.221 -1.938 1.00 51.12 H new ATOM 0 HG12 VAL B 16 8.779 -4.417 -2.636 1.00 51.12 H new ATOM 0 HG13 VAL B 16 10.144 -4.956 -1.629 1.00 51.12 H new ATOM 0 HG21 VAL B 16 12.182 -2.956 -2.844 1.00 0.35 H new ATOM 0 HG22 VAL B 16 12.558 -4.676 -2.585 1.00 0.35 H new ATOM 0 HG23 VAL B 16 12.738 -3.959 -4.204 1.00 0.35 H new ATOM 735 N LYS B 17 11.528 -5.884 -6.460 1.00 73.43 N ATOM 736 CA LYS B 17 12.549 -6.147 -7.459 1.00 5.11 C ATOM 737 C LYS B 17 13.257 -4.838 -7.815 1.00 20.32 C ATOM 738 O LYS B 17 12.619 -3.884 -8.257 1.00 40.34 O ATOM 739 CB LYS B 17 11.946 -6.867 -8.666 1.00 62.12 C ATOM 740 CG LYS B 17 13.042 -7.364 -9.612 1.00 52.11 C ATOM 741 CD LYS B 17 13.294 -6.358 -10.736 1.00 54.33 C ATOM 742 CE LYS B 17 13.985 -7.027 -11.926 1.00 55.45 C ATOM 743 NZ LYS B 17 14.964 -6.104 -12.542 1.00 44.41 N ATOM 0 H LYS B 17 10.626 -5.594 -6.838 1.00 73.43 H new ATOM 0 HA LYS B 17 13.306 -6.822 -7.060 1.00 5.11 H new ATOM 0 HB2 LYS B 17 11.343 -7.710 -8.327 1.00 62.12 H new ATOM 0 HB3 LYS B 17 11.278 -6.192 -9.201 1.00 62.12 H new ATOM 0 HG2 LYS B 17 13.963 -7.528 -9.053 1.00 52.11 H new ATOM 0 HG3 LYS B 17 12.752 -8.325 -10.037 1.00 52.11 H new ATOM 0 HD2 LYS B 17 12.348 -5.923 -11.058 1.00 54.33 H new ATOM 0 HD3 LYS B 17 13.912 -5.540 -10.365 1.00 54.33 H new ATOM 0 HE2 LYS B 17 14.490 -7.936 -11.597 1.00 55.45 H new ATOM 0 HE3 LYS B 17 13.242 -7.325 -12.666 1.00 55.45 H new ATOM 0 HZ1 LYS B 17 15.586 -6.636 -13.184 1.00 44.41 H new ATOM 0 HZ2 LYS B 17 14.459 -5.370 -13.078 1.00 44.41 H new ATOM 0 HZ3 LYS B 17 15.536 -5.657 -11.797 1.00 44.41 H new ATOM 756 N VAL B 18 14.566 -4.835 -7.608 1.00 15.43 N ATOM 757 CA VAL B 18 15.366 -3.658 -7.901 1.00 4.21 C ATOM 758 C VAL B 18 15.448 -3.467 -9.416 1.00 43.33 C ATOM 759 O VAL B 18 16.102 -4.245 -10.110 1.00 32.44 O ATOM 760 CB VAL B 18 16.741 -3.782 -7.239 1.00 71.51 C ATOM 761 CG1 VAL B 18 17.671 -2.655 -7.693 1.00 23.34 C ATOM 762 CG2 VAL B 18 16.614 -3.809 -5.714 1.00 65.52 C ATOM 0 H VAL B 18 15.092 -5.628 -7.241 1.00 15.43 H new ATOM 0 HA VAL B 18 14.899 -2.765 -7.485 1.00 4.21 H new ATOM 0 HB VAL B 18 17.182 -4.727 -7.555 1.00 71.51 H new ATOM 0 HG11 VAL B 18 18.641 -2.766 -7.208 1.00 23.34 H new ATOM 0 HG12 VAL B 18 17.798 -2.702 -8.775 1.00 23.34 H new ATOM 0 HG13 VAL B 18 17.237 -1.693 -7.420 1.00 23.34 H new ATOM 0 HG21 VAL B 18 17.605 -3.898 -5.268 1.00 65.52 H new ATOM 0 HG22 VAL B 18 16.143 -2.888 -5.372 1.00 65.52 H new ATOM 0 HG23 VAL B 18 16.004 -4.661 -5.415 1.00 65.52 H new ATOM 772 N LEU B 19 14.775 -2.428 -9.887 1.00 4.40 N ATOM 773 CA LEU B 19 14.763 -2.124 -11.308 1.00 44.12 C ATOM 774 C LEU B 19 16.053 -1.389 -11.679 1.00 73.42 C ATOM 775 O LEU B 19 16.786 -1.823 -12.566 1.00 63.45 O ATOM 776 CB LEU B 19 13.492 -1.360 -11.682 1.00 72.32 C ATOM 777 CG LEU B 19 12.287 -2.217 -12.080 1.00 5.24 C ATOM 778 CD1 LEU B 19 12.402 -2.683 -13.532 1.00 20.32 C ATOM 779 CD2 LEU B 19 12.106 -3.390 -11.114 1.00 3.42 C ATOM 0 H LEU B 19 14.233 -1.785 -9.309 1.00 4.40 H new ATOM 0 HA LEU B 19 14.739 -3.043 -11.893 1.00 44.12 H new ATOM 0 HB2 LEU B 19 13.205 -0.735 -10.836 1.00 72.32 H new ATOM 0 HB3 LEU B 19 13.725 -0.689 -12.509 1.00 72.32 H new ATOM 0 HG LEU B 19 11.391 -1.601 -12.010 1.00 5.24 H new ATOM 0 HD11 LEU B 19 11.534 -3.290 -13.789 1.00 20.32 H new ATOM 0 HD12 LEU B 19 12.446 -1.815 -14.190 1.00 20.32 H new ATOM 0 HD13 LEU B 19 13.308 -3.277 -13.653 1.00 20.32 H new ATOM 0 HD21 LEU B 19 11.244 -3.983 -11.419 1.00 3.42 H new ATOM 0 HD22 LEU B 19 12.999 -4.015 -11.129 1.00 3.42 H new ATOM 0 HD23 LEU B 19 11.946 -3.009 -10.105 1.00 3.42 H new ATOM 791 N GLU B 20 16.292 -0.289 -10.980 1.00 41.23 N ATOM 792 CA GLU B 20 17.481 0.510 -11.226 1.00 13.31 C ATOM 793 C GLU B 20 18.232 0.759 -9.916 1.00 60.24 C ATOM 794 O GLU B 20 17.773 1.521 -9.067 1.00 73.21 O ATOM 795 CB GLU B 20 17.122 1.830 -11.910 1.00 61.03 C ATOM 796 CG GLU B 20 18.376 2.536 -12.431 1.00 23.21 C ATOM 797 CD GLU B 20 18.185 2.999 -13.877 1.00 24.35 C ATOM 798 OE1 GLU B 20 18.182 2.168 -14.797 1.00 53.33 O ATOM 799 OE2 GLU B 20 18.037 4.271 -14.027 1.00 41.41 O ATOM 0 H GLU B 20 15.683 0.068 -10.244 1.00 41.23 H new ATOM 0 HA GLU B 20 18.135 -0.044 -11.899 1.00 13.31 H new ATOM 0 HB2 GLU B 20 16.437 1.641 -12.736 1.00 61.03 H new ATOM 0 HB3 GLU B 20 16.601 2.479 -11.206 1.00 61.03 H new ATOM 0 HG2 GLU B 20 18.604 3.394 -11.798 1.00 23.21 H new ATOM 0 HG3 GLU B 20 19.229 1.860 -12.372 1.00 23.21 H new ATOM 806 N GLU B 21 19.375 0.101 -9.795 1.00 24.15 N ATOM 807 CA GLU B 21 20.196 0.240 -8.602 1.00 12.20 C ATOM 808 C GLU B 21 20.656 1.691 -8.442 1.00 63.51 C ATOM 809 O GLU B 21 20.586 2.476 -9.386 1.00 70.32 O ATOM 810 CB GLU B 21 21.392 -0.713 -8.645 1.00 13.34 C ATOM 811 CG GLU B 21 22.382 -0.303 -9.737 1.00 75.14 C ATOM 812 CD GLU B 21 23.764 -0.904 -9.478 1.00 42.04 C ATOM 813 OE1 GLU B 21 24.103 -1.206 -8.324 1.00 2.33 O ATOM 814 OE2 GLU B 21 24.497 -1.057 -10.528 1.00 43.11 O ATOM 0 H GLU B 21 19.753 -0.530 -10.502 1.00 24.15 H new ATOM 0 HA GLU B 21 19.592 -0.028 -7.735 1.00 12.20 H new ATOM 0 HB2 GLU B 21 21.894 -0.716 -7.677 1.00 13.34 H new ATOM 0 HB3 GLU B 21 21.045 -1.730 -8.827 1.00 13.34 H new ATOM 0 HG2 GLU B 21 22.014 -0.633 -10.709 1.00 75.14 H new ATOM 0 HG3 GLU B 21 22.456 0.784 -9.776 1.00 75.14 H new ATOM 821 N GLY B 22 21.117 2.002 -7.240 1.00 21.12 N ATOM 822 CA GLY B 22 21.589 3.344 -6.944 1.00 14.13 C ATOM 823 C GLY B 22 22.828 3.304 -6.048 1.00 44.22 C ATOM 824 O GLY B 22 23.954 3.397 -6.536 1.00 34.30 O ATOM 0 H GLY B 22 21.174 1.348 -6.459 1.00 21.12 H new ATOM 0 HA2 GLY B 22 21.824 3.864 -7.873 1.00 14.13 H new ATOM 0 HA3 GLY B 22 20.799 3.911 -6.453 1.00 14.13 H new ATOM 828 N GLY B 23 22.580 3.167 -4.754 1.00 43.41 N ATOM 829 CA GLY B 23 23.663 3.114 -3.786 1.00 34.31 C ATOM 830 C GLY B 23 23.144 3.368 -2.368 1.00 72.43 C ATOM 831 O GLY B 23 23.610 4.280 -1.687 1.00 61.42 O ATOM 0 H GLY B 23 21.645 3.091 -4.353 1.00 43.41 H new ATOM 0 HA2 GLY B 23 24.148 2.139 -3.830 1.00 34.31 H new ATOM 0 HA3 GLY B 23 24.419 3.858 -4.039 1.00 34.31 H new ATOM 835 N GLY B 24 22.186 2.545 -1.968 1.00 14.35 N ATOM 836 CA GLY B 24 21.598 2.668 -0.644 1.00 45.52 C ATOM 837 C GLY B 24 21.003 1.337 -0.182 1.00 2.25 C ATOM 838 O GLY B 24 21.230 0.302 -0.806 1.00 0.13 O ATOM 0 H GLY B 24 21.802 1.790 -2.537 1.00 14.35 H new ATOM 0 HA2 GLY B 24 22.357 2.997 0.066 1.00 45.52 H new ATOM 0 HA3 GLY B 24 20.821 3.433 -0.657 1.00 45.52 H new ATOM 842 N THR B 25 20.253 1.408 0.908 1.00 32.21 N ATOM 843 CA THR B 25 19.623 0.221 1.461 1.00 72.41 C ATOM 844 C THR B 25 18.118 0.441 1.622 1.00 52.34 C ATOM 845 O THR B 25 17.657 1.580 1.682 1.00 70.33 O ATOM 846 CB THR B 25 20.330 -0.122 2.773 1.00 4.34 C ATOM 847 OG1 THR B 25 21.485 -0.851 2.366 1.00 73.31 O ATOM 848 CG2 THR B 25 19.540 -1.119 3.622 1.00 73.40 C ATOM 0 H THR B 25 20.067 2.269 1.423 1.00 32.21 H new ATOM 0 HA THR B 25 19.725 -0.630 0.788 1.00 72.41 H new ATOM 0 HB THR B 25 20.494 0.791 3.345 1.00 4.34 H new ATOM 0 HG1 THR B 25 22.003 -1.111 3.156 1.00 73.31 H new ATOM 0 HG21 THR B 25 20.087 -1.327 4.542 1.00 73.40 H new ATOM 0 HG22 THR B 25 18.566 -0.696 3.867 1.00 73.40 H new ATOM 0 HG23 THR B 25 19.404 -2.045 3.063 1.00 73.40 H new ATOM 856 N LEU B 26 17.394 -0.666 1.687 1.00 33.22 N ATOM 857 CA LEU B 26 15.950 -0.608 1.840 1.00 72.23 C ATOM 858 C LEU B 26 15.578 -0.983 3.276 1.00 71.54 C ATOM 859 O LEU B 26 15.119 -2.095 3.531 1.00 14.25 O ATOM 860 CB LEU B 26 15.264 -1.473 0.781 1.00 53.34 C ATOM 861 CG LEU B 26 15.769 -1.305 -0.653 1.00 43.44 C ATOM 862 CD1 LEU B 26 15.385 -2.508 -1.515 1.00 65.42 C ATOM 863 CD2 LEU B 26 15.277 0.013 -1.257 1.00 1.12 C ATOM 0 H LEU B 26 17.780 -1.609 1.637 1.00 33.22 H new ATOM 0 HA LEU B 26 15.590 0.407 1.672 1.00 72.23 H new ATOM 0 HB2 LEU B 26 15.379 -2.519 1.065 1.00 53.34 H new ATOM 0 HB3 LEU B 26 14.196 -1.253 0.797 1.00 53.34 H new ATOM 0 HG LEU B 26 16.858 -1.262 -0.628 1.00 43.44 H new ATOM 0 HD11 LEU B 26 15.756 -2.362 -2.529 1.00 65.42 H new ATOM 0 HD12 LEU B 26 15.825 -3.412 -1.094 1.00 65.42 H new ATOM 0 HD13 LEU B 26 14.300 -2.608 -1.537 1.00 65.42 H new ATOM 0 HD21 LEU B 26 15.650 0.108 -2.277 1.00 1.12 H new ATOM 0 HD22 LEU B 26 14.187 0.024 -1.267 1.00 1.12 H new ATOM 0 HD23 LEU B 26 15.643 0.847 -0.658 1.00 1.12 H new ATOM 875 N VAL B 27 15.790 -0.034 4.175 1.00 54.22 N ATOM 876 CA VAL B 27 15.482 -0.251 5.578 1.00 1.04 C ATOM 877 C VAL B 27 13.964 -0.311 5.760 1.00 21.05 C ATOM 878 O VAL B 27 13.288 0.716 5.705 1.00 30.33 O ATOM 879 CB VAL B 27 16.144 0.832 6.433 1.00 42.40 C ATOM 880 CG1 VAL B 27 15.883 0.593 7.922 1.00 72.45 C ATOM 881 CG2 VAL B 27 17.644 0.916 6.146 1.00 64.24 C ATOM 0 H VAL B 27 16.171 0.887 3.959 1.00 54.22 H new ATOM 0 HA VAL B 27 15.888 -1.205 5.914 1.00 1.04 H new ATOM 0 HB VAL B 27 15.697 1.789 6.165 1.00 42.40 H new ATOM 0 HG11 VAL B 27 16.365 1.377 8.506 1.00 72.45 H new ATOM 0 HG12 VAL B 27 14.809 0.608 8.110 1.00 72.45 H new ATOM 0 HG13 VAL B 27 16.289 -0.376 8.212 1.00 72.45 H new ATOM 0 HG21 VAL B 27 18.090 1.693 6.767 1.00 64.24 H new ATOM 0 HG22 VAL B 27 18.112 -0.042 6.372 1.00 64.24 H new ATOM 0 HG23 VAL B 27 17.800 1.157 5.095 1.00 64.24 H new ATOM 891 N CYS B 28 13.473 -1.522 5.974 1.00 34.43 N ATOM 892 CA CYS B 28 12.048 -1.730 6.164 1.00 13.34 C ATOM 893 C CYS B 28 11.830 -2.330 7.555 1.00 61.44 C ATOM 894 O CYS B 28 12.566 -3.223 7.971 1.00 44.14 O ATOM 895 CB CYS B 28 11.451 -2.609 5.063 1.00 61.20 C ATOM 896 SG CYS B 28 9.626 -2.568 4.952 1.00 71.10 S ATOM 0 H CYS B 28 14.037 -2.370 6.020 1.00 34.43 H new ATOM 0 HA CYS B 28 11.528 -0.775 6.096 1.00 13.34 H new ATOM 0 HB2 CYS B 28 11.866 -2.298 4.104 1.00 61.20 H new ATOM 0 HB3 CYS B 28 11.768 -3.639 5.228 1.00 61.20 H new ATOM 0 HG CYS B 28 9.264 -1.659 4.097 1.00 71.10 H new ATOM 901 N CYS B 29 10.816 -1.815 8.235 1.00 65.13 N ATOM 902 CA CYS B 29 10.494 -2.290 9.569 1.00 33.45 C ATOM 903 C CYS B 29 11.701 -2.039 10.474 1.00 64.13 C ATOM 904 O CYS B 29 11.900 -2.746 11.461 1.00 70.22 O ATOM 905 CB CYS B 29 10.082 -3.763 9.562 1.00 24.33 C ATOM 906 SG CYS B 29 8.449 -4.101 8.808 1.00 10.53 S ATOM 0 H CYS B 29 10.207 -1.074 7.887 1.00 65.13 H new ATOM 0 HA CYS B 29 9.633 -1.743 9.954 1.00 33.45 H new ATOM 0 HB2 CYS B 29 10.839 -4.335 9.026 1.00 24.33 H new ATOM 0 HB3 CYS B 29 10.075 -4.128 10.589 1.00 24.33 H new ATOM 0 HG CYS B 29 8.510 -5.200 8.116 1.00 10.53 H new ATOM 911 N GLY B 30 12.479 -1.031 10.105 1.00 33.40 N ATOM 912 CA GLY B 30 13.662 -0.679 10.870 1.00 15.41 C ATOM 913 C GLY B 30 14.748 -1.745 10.722 1.00 23.51 C ATOM 914 O GLY B 30 15.581 -1.916 11.610 1.00 25.42 O ATOM 0 H GLY B 30 12.312 -0.447 9.286 1.00 33.40 H new ATOM 0 HA2 GLY B 30 14.045 0.284 10.532 1.00 15.41 H new ATOM 0 HA3 GLY B 30 13.399 -0.566 11.922 1.00 15.41 H new ATOM 918 N GLU B 31 14.705 -2.436 9.592 1.00 11.22 N ATOM 919 CA GLU B 31 15.676 -3.481 9.315 1.00 71.13 C ATOM 920 C GLU B 31 16.045 -3.484 7.830 1.00 52.31 C ATOM 921 O GLU B 31 15.167 -3.506 6.969 1.00 51.23 O ATOM 922 CB GLU B 31 15.148 -4.849 9.751 1.00 75.12 C ATOM 923 CG GLU B 31 16.269 -5.889 9.773 1.00 4.31 C ATOM 924 CD GLU B 31 15.907 -7.068 10.679 1.00 52.42 C ATOM 925 OE1 GLU B 31 14.722 -7.276 10.980 1.00 24.42 O ATOM 926 OE2 GLU B 31 16.907 -7.781 11.071 1.00 63.11 O ATOM 0 H GLU B 31 14.012 -2.292 8.857 1.00 11.22 H new ATOM 0 HA GLU B 31 16.577 -3.274 9.892 1.00 71.13 H new ATOM 0 HB2 GLU B 31 14.700 -4.771 10.742 1.00 75.12 H new ATOM 0 HB3 GLU B 31 14.361 -5.172 9.070 1.00 75.12 H new ATOM 0 HG2 GLU B 31 16.457 -6.248 8.761 1.00 4.31 H new ATOM 0 HG3 GLU B 31 17.192 -5.427 10.123 1.00 4.31 H new ATOM 933 N ASP B 32 17.345 -3.462 7.577 1.00 13.40 N ATOM 934 CA ASP B 32 17.840 -3.461 6.211 1.00 24.11 C ATOM 935 C ASP B 32 17.366 -4.730 5.500 1.00 52.30 C ATOM 936 O ASP B 32 17.723 -5.839 5.896 1.00 11.10 O ATOM 937 CB ASP B 32 19.371 -3.447 6.180 1.00 13.35 C ATOM 938 CG ASP B 32 20.002 -4.250 5.042 1.00 1.12 C ATOM 939 OD1 ASP B 32 20.023 -5.527 5.222 1.00 13.13 O ATOM 940 OD2 ASP B 32 20.452 -3.685 4.034 1.00 41.42 O ATOM 0 H ASP B 32 18.070 -3.445 8.294 1.00 13.40 H new ATOM 0 HA ASP B 32 17.460 -2.568 5.716 1.00 24.11 H new ATOM 0 HB2 ASP B 32 19.708 -2.413 6.106 1.00 13.35 H new ATOM 0 HB3 ASP B 32 19.742 -3.836 7.128 1.00 13.35 H new ATOM 945 N MET B 33 16.568 -4.525 4.463 1.00 75.24 N ATOM 946 CA MET B 33 16.040 -5.639 3.692 1.00 2.12 C ATOM 947 C MET B 33 17.166 -6.563 3.222 1.00 13.34 C ATOM 948 O MET B 33 18.290 -6.114 3.000 1.00 50.04 O ATOM 949 CB MET B 33 15.277 -5.105 2.479 1.00 42.21 C ATOM 950 CG MET B 33 14.108 -6.024 2.119 1.00 54.14 C ATOM 951 SD MET B 33 12.584 -5.095 2.103 1.00 42.31 S ATOM 952 CE MET B 33 12.480 -4.699 0.366 1.00 62.13 C ATOM 0 H MET B 33 16.274 -3.604 4.138 1.00 75.24 H new ATOM 0 HA MET B 33 15.368 -6.212 4.331 1.00 2.12 H new ATOM 0 HB2 MET B 33 14.904 -4.103 2.691 1.00 42.21 H new ATOM 0 HB3 MET B 33 15.953 -5.020 1.628 1.00 42.21 H new ATOM 0 HG2 MET B 33 14.278 -6.477 1.142 1.00 54.14 H new ATOM 0 HG3 MET B 33 14.040 -6.839 2.840 1.00 54.14 H new ATOM 0 HE1 MET B 33 11.514 -4.241 0.154 1.00 62.13 H new ATOM 0 HE2 MET B 33 13.277 -4.003 0.103 1.00 62.13 H new ATOM 0 HE3 MET B 33 12.586 -5.611 -0.222 1.00 62.13 H new ATOM 962 N VAL B 34 16.826 -7.836 3.086 1.00 1.13 N ATOM 963 CA VAL B 34 17.793 -8.827 2.646 1.00 3.53 C ATOM 964 C VAL B 34 17.608 -9.085 1.150 1.00 0.03 C ATOM 965 O VAL B 34 16.557 -8.780 0.589 1.00 43.44 O ATOM 966 CB VAL B 34 17.666 -10.094 3.493 1.00 72.14 C ATOM 967 CG1 VAL B 34 17.318 -9.753 4.943 1.00 32.12 C ATOM 968 CG2 VAL B 34 16.636 -11.053 2.892 1.00 52.11 C ATOM 0 H VAL B 34 15.893 -8.204 3.273 1.00 1.13 H new ATOM 0 HA VAL B 34 18.809 -8.459 2.788 1.00 3.53 H new ATOM 0 HB VAL B 34 18.633 -10.597 3.491 1.00 72.14 H new ATOM 0 HG11 VAL B 34 17.234 -10.672 5.523 1.00 32.12 H new ATOM 0 HG12 VAL B 34 18.102 -9.127 5.368 1.00 32.12 H new ATOM 0 HG13 VAL B 34 16.369 -9.217 4.973 1.00 32.12 H new ATOM 0 HG21 VAL B 34 16.565 -11.946 3.513 1.00 52.11 H new ATOM 0 HG22 VAL B 34 15.664 -10.562 2.849 1.00 52.11 H new ATOM 0 HG23 VAL B 34 16.945 -11.335 1.885 1.00 52.11 H new ATOM 978 N LYS B 35 18.646 -9.646 0.546 1.00 52.25 N ATOM 979 CA LYS B 35 18.611 -9.950 -0.875 1.00 14.54 C ATOM 980 C LYS B 35 18.188 -11.407 -1.070 1.00 13.23 C ATOM 981 O LYS B 35 18.448 -12.253 -0.216 1.00 24.11 O ATOM 982 CB LYS B 35 19.949 -9.605 -1.529 1.00 64.20 C ATOM 983 CG LYS B 35 19.740 -8.969 -2.905 1.00 12.22 C ATOM 984 CD LYS B 35 19.664 -7.443 -2.797 1.00 34.42 C ATOM 985 CE LYS B 35 20.554 -6.774 -3.845 1.00 63.34 C ATOM 986 NZ LYS B 35 21.974 -7.129 -3.620 1.00 41.31 N ATOM 0 H LYS B 35 19.516 -9.898 1.015 1.00 52.25 H new ATOM 0 HA LYS B 35 17.868 -9.332 -1.379 1.00 14.54 H new ATOM 0 HB2 LYS B 35 20.505 -8.920 -0.889 1.00 64.20 H new ATOM 0 HB3 LYS B 35 20.552 -10.507 -1.630 1.00 64.20 H new ATOM 0 HG2 LYS B 35 20.558 -9.250 -3.568 1.00 12.22 H new ATOM 0 HG3 LYS B 35 18.822 -9.352 -3.351 1.00 12.22 H new ATOM 0 HD2 LYS B 35 18.632 -7.117 -2.929 1.00 34.42 H new ATOM 0 HD3 LYS B 35 19.972 -7.130 -1.800 1.00 34.42 H new ATOM 0 HE2 LYS B 35 20.248 -7.086 -4.844 1.00 63.34 H new ATOM 0 HE3 LYS B 35 20.431 -5.692 -3.798 1.00 63.34 H new ATOM 0 HZ1 LYS B 35 22.509 -6.275 -3.364 1.00 41.31 H new ATOM 0 HZ2 LYS B 35 22.040 -7.824 -2.849 1.00 41.31 H new ATOM 0 HZ3 LYS B 35 22.371 -7.538 -4.490 1.00 41.31 H new ATOM 999 N GLN B 36 17.541 -11.655 -2.199 1.00 74.22 N ATOM 1000 CA GLN B 36 17.078 -12.996 -2.517 1.00 43.32 C ATOM 1001 C GLN B 36 17.829 -13.541 -3.735 1.00 13.44 C ATOM 1002 O GLN B 36 18.185 -14.718 -3.773 1.00 51.13 O ATOM 1003 CB GLN B 36 15.566 -13.014 -2.752 1.00 44.32 C ATOM 1004 CG GLN B 36 14.829 -12.280 -1.631 1.00 3.35 C ATOM 1005 CD GLN B 36 14.816 -13.113 -0.346 1.00 44.52 C ATOM 1006 OE1 GLN B 36 14.001 -13.999 -0.159 1.00 34.24 O ATOM 1007 NE2 GLN B 36 15.765 -12.778 0.525 1.00 71.23 N ATOM 0 H GLN B 36 17.326 -10.951 -2.905 1.00 74.22 H new ATOM 0 HA GLN B 36 17.287 -13.643 -1.665 1.00 43.32 H new ATOM 0 HB2 GLN B 36 15.338 -12.546 -3.710 1.00 44.32 H new ATOM 0 HB3 GLN B 36 15.215 -14.044 -2.809 1.00 44.32 H new ATOM 0 HG2 GLN B 36 15.310 -11.320 -1.442 1.00 3.35 H new ATOM 0 HG3 GLN B 36 13.806 -12.068 -1.942 1.00 3.35 H new ATOM 0 HE21 GLN B 36 16.416 -12.025 0.305 1.00 71.23 H new ATOM 0 HE22 GLN B 36 15.841 -13.275 1.413 1.00 71.23 H new