USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 338 hydrogens (2 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 48 SER OG : rot 59:sc= -0.201 USER MOD Set 1.2: A 50 GLN : amide:sc= -1.19 K(o=-1.4,f=-2.2) USER MOD Set 2.1: A 34 THR OG1 : rot 110:sc= -0.397 USER MOD Set 2.2: A 36 LYS NZ :NH3+ -142:sc= -0.532 (180deg=-2.47!) USER MOD Set 3.1: A 28 HIS : no HD1:sc= -0.265 X(o=-0.56,f=-0.084) USER MOD Set 3.2: A 31 TYR OH : rot 130:sc= -0.291 USER MOD Set 4.1: A 1 TYR OH : rot 180:sc= 0 USER MOD Set 4.2: A 3 GLN : amide:sc= 0 X(o=0,f=0.094) USER MOD Single : A 1 TYR N :NH3+ 173:sc= -0.268 (180deg=-0.566) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.21 X(o=-0.21,f=0) USER MOD Single : A 7 ASN : amide:sc= 0.051 X(o=0.051,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.181 K(o=-0.18,f=-2.2!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0125 USER MOD Single : A 22 THR OG1 : rot 108:sc= 1.01 USER MOD Single : A 24 GLN :FLIP amide:sc= -0.0378 F(o=-0.57,f=-0.038) USER MOD Single : A 25 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.134) USER MOD Single : A 29 GLN : amide:sc= -1.62 K(o=-1.6,f=-3.9!) USER MOD Single : A 32 GLN : amide:sc= -1.39 K(o=-1.4,f=-2.2) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.082 X(o=-0.082,f=-0.082) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 8.094 -17.527 19.824 1.00 34.14 N1+ ATOM 2 CA TYR A 1 7.152 -16.464 20.153 1.00 53.42 C ATOM 3 C TYR A 1 6.900 -15.566 18.945 1.00 12.25 C ATOM 4 O TYR A 1 7.496 -15.752 17.885 1.00 45.22 O ATOM 5 CB TYR A 1 7.681 -15.629 21.320 1.00 22.42 C ATOM 6 CG TYR A 1 8.789 -14.677 20.932 1.00 70.33 C ATOM 7 CD1 TYR A 1 9.981 -15.149 20.395 1.00 24.35 C ATOM 8 CD2 TYR A 1 8.645 -13.305 21.099 1.00 13.35 C ATOM 9 CE1 TYR A 1 10.996 -14.283 20.040 1.00 70.05 C ATOM 10 CE2 TYR A 1 9.653 -12.432 20.745 1.00 62.04 C ATOM 11 CZ TYR A 1 10.828 -12.925 20.216 1.00 52.02 C ATOM 12 OH TYR A 1 11.836 -12.059 19.861 1.00 70.03 O ATOM 0 H1 TYR A 1 8.341 -18.052 20.687 1.00 34.14 H new ATOM 0 H2 TYR A 1 7.659 -18.176 19.137 1.00 34.14 H new ATOM 0 H3 TYR A 1 8.955 -17.113 19.413 1.00 34.14 H new ATOM 0 HA TYR A 1 6.209 -16.926 20.443 1.00 53.42 H new ATOM 0 HB2 TYR A 1 6.858 -15.059 21.750 1.00 22.42 H new ATOM 0 HB3 TYR A 1 8.045 -16.299 22.099 1.00 22.42 H new ATOM 0 HD1 TYR A 1 10.115 -16.211 20.253 1.00 24.35 H new ATOM 0 HD2 TYR A 1 7.727 -12.915 21.514 1.00 13.35 H new ATOM 0 HE1 TYR A 1 11.917 -14.667 19.627 1.00 70.05 H new ATOM 0 HE2 TYR A 1 9.523 -11.369 20.881 1.00 62.04 H new ATOM 0 HH TYR A 1 11.557 -11.138 20.048 1.00 70.03 H new ATOM 21 N ARG A 2 6.010 -14.593 19.115 1.00 23.43 N ATOM 22 CA ARG A 2 5.678 -13.666 18.040 1.00 35.22 C ATOM 23 C ARG A 2 6.772 -12.617 17.869 1.00 73.21 C ATOM 24 O ARG A 2 7.221 -12.010 18.841 1.00 15.14 O ATOM 25 CB ARG A 2 4.340 -12.981 18.325 1.00 33.23 C ATOM 26 CG ARG A 2 4.322 -12.195 19.625 1.00 11.23 C ATOM 27 CD ARG A 2 4.628 -10.724 19.391 1.00 10.22 C ATOM 28 NE ARG A 2 3.417 -9.947 19.143 1.00 2.50 N ATOM 29 CZ ARG A 2 2.519 -9.666 20.080 1.00 3.35 C ATOM 30 NH1 ARG A 2 2.696 -10.096 21.323 1.00 54.21 N ATOM 31 NH2 ARG A 2 1.442 -8.952 19.777 1.00 23.43 N ATOM 0 H ARG A 2 5.507 -14.427 19.986 1.00 23.43 H new ATOM 0 HA ARG A 2 5.598 -14.236 17.114 1.00 35.22 H new ATOM 0 HB2 ARG A 2 4.103 -12.308 17.501 1.00 33.23 H new ATOM 0 HB3 ARG A 2 3.554 -13.736 18.356 1.00 33.23 H new ATOM 0 HG2 ARG A 2 3.345 -12.294 20.098 1.00 11.23 H new ATOM 0 HG3 ARG A 2 5.054 -12.615 20.315 1.00 11.23 H new ATOM 0 HD2 ARG A 2 5.147 -10.319 20.260 1.00 10.22 H new ATOM 0 HD3 ARG A 2 5.303 -10.625 18.541 1.00 10.22 H new ATOM 0 HE ARG A 2 3.252 -9.601 18.198 1.00 2.50 H new ATOM 0 HH11 ARG A 2 3.523 -10.644 21.560 1.00 54.21 H new ATOM 0 HH12 ARG A 2 2.005 -9.879 22.041 1.00 54.21 H new ATOM 0 HH21 ARG A 2 1.303 -8.618 18.823 1.00 23.43 H new ATOM 0 HH22 ARG A 2 0.753 -8.737 20.498 1.00 23.43 H new ATOM 42 N GLN A 3 7.196 -12.409 16.626 1.00 2.34 N ATOM 43 CA GLN A 3 8.238 -11.434 16.328 1.00 51.53 C ATOM 44 C GLN A 3 7.761 -10.429 15.285 1.00 2.11 C ATOM 45 O GLN A 3 6.680 -10.578 14.714 1.00 2.23 O ATOM 46 CB GLN A 3 9.501 -12.141 15.832 1.00 15.22 C ATOM 47 CG GLN A 3 9.921 -13.315 16.701 1.00 72.43 C ATOM 48 CD GLN A 3 11.330 -13.789 16.398 1.00 34.03 C ATOM 49 OE1 GLN A 3 11.526 -14.853 15.811 1.00 13.11 O ATOM 50 NE2 GLN A 3 12.319 -13.000 16.800 1.00 75.32 N ATOM 0 H GLN A 3 6.834 -12.902 15.810 1.00 2.34 H new ATOM 0 HA GLN A 3 8.469 -10.895 17.247 1.00 51.53 H new ATOM 0 HB2 GLN A 3 9.334 -12.494 14.814 1.00 15.22 H new ATOM 0 HB3 GLN A 3 10.318 -11.421 15.789 1.00 15.22 H new ATOM 0 HG2 GLN A 3 9.856 -13.027 17.750 1.00 72.43 H new ATOM 0 HG3 GLN A 3 9.224 -14.140 16.553 1.00 72.43 H new ATOM 0 HE21 GLN A 3 12.110 -12.126 17.283 1.00 75.32 H new ATOM 0 HE22 GLN A 3 13.288 -13.267 16.626 1.00 75.32 H new ATOM 57 N SER A 4 8.573 -9.405 15.042 1.00 74.44 N ATOM 58 CA SER A 4 8.231 -8.373 14.070 1.00 44.31 C ATOM 59 C SER A 4 9.211 -8.382 12.900 1.00 32.33 C ATOM 60 O SER A 4 9.046 -7.641 11.932 1.00 11.41 O ATOM 61 CB SER A 4 8.230 -6.996 14.737 1.00 73.31 C ATOM 62 OG SER A 4 7.152 -6.203 14.269 1.00 21.52 O ATOM 0 H SER A 4 9.472 -9.268 15.504 1.00 74.44 H new ATOM 0 HA SER A 4 7.233 -8.585 13.687 1.00 44.31 H new ATOM 0 HB2 SER A 4 8.157 -7.112 15.818 1.00 73.31 H new ATOM 0 HB3 SER A 4 9.173 -6.489 14.534 1.00 73.31 H new ATOM 0 HG SER A 4 7.173 -5.329 14.711 1.00 21.52 H new ATOM 67 N MET A 5 10.230 -9.229 12.997 1.00 71.42 N ATOM 68 CA MET A 5 11.236 -9.338 11.946 1.00 4.22 C ATOM 69 C MET A 5 11.054 -10.626 11.151 1.00 73.14 C ATOM 70 O MET A 5 10.570 -11.627 11.676 1.00 12.02 O ATOM 71 CB MET A 5 12.642 -9.291 12.549 1.00 3.44 C ATOM 72 CG MET A 5 13.729 -8.982 11.534 1.00 40.02 C ATOM 73 SD MET A 5 15.376 -8.957 12.265 1.00 61.22 S ATOM 74 CE MET A 5 16.295 -8.082 11.001 1.00 72.41 C ATOM 0 H MET A 5 10.381 -9.850 13.792 1.00 71.42 H new ATOM 0 HA MET A 5 11.111 -8.493 11.269 1.00 4.22 H new ATOM 0 HB2 MET A 5 12.666 -8.537 13.335 1.00 3.44 H new ATOM 0 HB3 MET A 5 12.858 -10.250 13.020 1.00 3.44 H new ATOM 0 HG2 MET A 5 13.700 -9.727 10.739 1.00 40.02 H new ATOM 0 HG3 MET A 5 13.526 -8.015 11.073 1.00 40.02 H new ATOM 0 HE1 MET A 5 17.336 -7.987 11.309 1.00 72.41 H new ATOM 0 HE2 MET A 5 16.243 -8.636 10.064 1.00 72.41 H new ATOM 0 HE3 MET A 5 15.866 -7.090 10.860 1.00 72.41 H new ATOM 82 N ASN A 6 11.446 -10.592 9.881 1.00 23.45 N ATOM 83 CA ASN A 6 11.325 -11.758 9.013 1.00 41.53 C ATOM 84 C ASN A 6 12.675 -12.125 8.404 1.00 23.25 C ATOM 85 O ASN A 6 13.551 -11.275 8.252 1.00 23.10 O ATOM 86 CB ASN A 6 10.309 -11.488 7.901 1.00 52.05 C ATOM 87 CG ASN A 6 10.914 -10.724 6.738 1.00 21.42 C ATOM 88 OD1 ASN A 6 11.060 -11.258 5.639 1.00 32.34 O ATOM 89 ND2 ASN A 6 11.269 -9.467 6.977 1.00 11.12 N ATOM 0 H ASN A 6 11.850 -9.771 9.431 1.00 23.45 H new ATOM 0 HA ASN A 6 10.979 -12.596 9.618 1.00 41.53 H new ATOM 0 HB2 ASN A 6 9.908 -12.436 7.541 1.00 52.05 H new ATOM 0 HB3 ASN A 6 9.471 -10.922 8.308 1.00 52.05 H new ATOM 0 HD21 ASN A 6 11.681 -8.903 6.234 1.00 11.12 H new ATOM 0 HD22 ASN A 6 11.129 -9.065 7.904 1.00 11.12 H new ATOM 95 N ASN A 7 12.835 -13.398 8.060 1.00 32.45 N ATOM 96 CA ASN A 7 14.079 -13.880 7.469 1.00 41.15 C ATOM 97 C ASN A 7 13.978 -15.363 7.121 1.00 45.40 C ATOM 98 O ASN A 7 13.991 -16.220 8.005 1.00 20.42 O ATOM 99 CB ASN A 7 15.247 -13.648 8.428 1.00 44.15 C ATOM 100 CG ASN A 7 16.478 -13.112 7.722 1.00 72.25 C ATOM 101 OD1 ASN A 7 17.353 -13.875 7.312 1.00 21.42 O ATOM 102 ND2 ASN A 7 16.551 -11.794 7.576 1.00 34.04 N ATOM 0 H ASN A 7 12.119 -14.115 8.180 1.00 32.45 H new ATOM 0 HA ASN A 7 14.256 -13.321 6.550 1.00 41.15 H new ATOM 0 HB2 ASN A 7 14.942 -12.946 9.204 1.00 44.15 H new ATOM 0 HB3 ASN A 7 15.496 -14.585 8.926 1.00 44.15 H new ATOM 0 HD21 ASN A 7 17.356 -11.376 7.108 1.00 34.04 H new ATOM 0 HD22 ASN A 7 15.802 -11.199 7.931 1.00 34.04 H new ATOM 108 N PHE A 8 13.879 -15.657 5.830 1.00 41.41 N ATOM 109 CA PHE A 8 13.775 -17.035 5.365 1.00 22.33 C ATOM 110 C PHE A 8 13.720 -17.093 3.841 1.00 5.34 C ATOM 111 O PHE A 8 13.841 -16.071 3.166 1.00 4.24 O ATOM 112 CB PHE A 8 12.534 -17.704 5.957 1.00 21.13 C ATOM 113 CG PHE A 8 11.301 -16.850 5.885 1.00 50.43 C ATOM 114 CD1 PHE A 8 10.766 -16.485 4.660 1.00 15.43 C ATOM 115 CD2 PHE A 8 10.676 -16.410 7.041 1.00 23.44 C ATOM 116 CE1 PHE A 8 9.631 -15.700 4.589 1.00 44.32 C ATOM 117 CE2 PHE A 8 9.541 -15.625 6.977 1.00 1.34 C ATOM 118 CZ PHE A 8 9.018 -15.267 5.749 1.00 31.34 C ATOM 0 H PHE A 8 13.869 -14.959 5.086 1.00 41.41 H new ATOM 0 HA PHE A 8 14.663 -17.572 5.700 1.00 22.33 H new ATOM 0 HB2 PHE A 8 12.349 -18.640 5.430 1.00 21.13 H new ATOM 0 HB3 PHE A 8 12.730 -17.958 6.999 1.00 21.13 H new ATOM 0 HD1 PHE A 8 11.242 -16.818 3.750 1.00 15.43 H new ATOM 0 HD2 PHE A 8 11.081 -16.684 8.004 1.00 23.44 H new ATOM 0 HE1 PHE A 8 9.223 -15.425 3.627 1.00 44.32 H new ATOM 0 HE2 PHE A 8 9.063 -15.291 7.886 1.00 1.34 H new ATOM 0 HZ PHE A 8 8.133 -14.651 5.696 1.00 31.34 H new ATOM 127 N GLN A 9 13.536 -18.296 3.307 1.00 44.14 N ATOM 128 CA GLN A 9 13.467 -18.488 1.863 1.00 52.32 C ATOM 129 C GLN A 9 12.175 -17.905 1.299 1.00 4.30 C ATOM 130 O GLN A 9 12.203 -17.039 0.426 1.00 50.42 O ATOM 131 CB GLN A 9 13.561 -19.975 1.520 1.00 51.04 C ATOM 132 CG GLN A 9 14.945 -20.407 1.059 1.00 3.44 C ATOM 133 CD GLN A 9 15.212 -21.876 1.315 1.00 73.31 C ATOM 134 OE1 GLN A 9 14.491 -22.529 2.071 1.00 55.44 O ATOM 135 NE2 GLN A 9 16.253 -22.407 0.684 1.00 74.43 N ATOM 0 H GLN A 9 13.432 -19.152 3.852 1.00 44.14 H new ATOM 0 HA GLN A 9 14.309 -17.964 1.411 1.00 52.32 H new ATOM 0 HB2 GLN A 9 13.280 -20.560 2.396 1.00 51.04 H new ATOM 0 HB3 GLN A 9 12.838 -20.205 0.737 1.00 51.04 H new ATOM 0 HG2 GLN A 9 15.049 -20.203 -0.007 1.00 3.44 H new ATOM 0 HG3 GLN A 9 15.698 -19.810 1.573 1.00 3.44 H new ATOM 0 HE21 GLN A 9 16.824 -21.830 0.067 1.00 74.43 H new ATOM 0 HE22 GLN A 9 16.482 -23.392 0.817 1.00 74.43 H new ATOM 142 N GLY A 10 11.044 -18.386 1.805 1.00 53.12 N ATOM 143 CA GLY A 10 9.757 -17.901 1.338 1.00 45.13 C ATOM 144 C GLY A 10 8.602 -18.744 1.842 1.00 65.22 C ATOM 145 O GLY A 10 8.065 -19.575 1.110 1.00 75.14 O ATOM 0 H GLY A 10 10.995 -19.102 2.529 1.00 53.12 H new ATOM 0 HA2 GLY A 10 9.620 -16.870 1.665 1.00 45.13 H new ATOM 0 HA3 GLY A 10 9.749 -17.893 0.248 1.00 45.13 H new ATOM 149 N LEU A 11 8.221 -18.531 3.097 1.00 72.42 N ATOM 150 CA LEU A 11 7.123 -19.280 3.699 1.00 2.11 C ATOM 151 C LEU A 11 5.935 -18.367 3.986 1.00 12.32 C ATOM 152 O LEU A 11 4.797 -18.685 3.638 1.00 62.02 O ATOM 153 CB LEU A 11 7.587 -19.953 4.992 1.00 44.32 C ATOM 154 CG LEU A 11 8.603 -19.172 5.828 1.00 73.33 C ATOM 155 CD1 LEU A 11 8.222 -19.206 7.299 1.00 2.13 C ATOM 156 CD2 LEU A 11 10.003 -19.732 5.625 1.00 53.20 C ATOM 0 H LEU A 11 8.655 -17.847 3.717 1.00 72.42 H new ATOM 0 HA LEU A 11 6.807 -20.046 2.991 1.00 2.11 H new ATOM 0 HB2 LEU A 11 6.711 -20.149 5.611 1.00 44.32 H new ATOM 0 HB3 LEU A 11 8.021 -20.920 4.739 1.00 44.32 H new ATOM 0 HG LEU A 11 8.597 -18.134 5.496 1.00 73.33 H new ATOM 0 HD11 LEU A 11 8.956 -18.645 7.878 1.00 2.13 H new ATOM 0 HD12 LEU A 11 7.237 -18.758 7.430 1.00 2.13 H new ATOM 0 HD13 LEU A 11 8.199 -20.239 7.645 1.00 2.13 H new ATOM 0 HD21 LEU A 11 10.713 -19.165 6.227 1.00 53.20 H new ATOM 0 HD22 LEU A 11 10.024 -20.778 5.929 1.00 53.20 H new ATOM 0 HD23 LEU A 11 10.277 -19.655 4.573 1.00 53.20 H new ATOM 167 N ARG A 12 6.207 -17.232 4.620 1.00 44.40 N ATOM 168 CA ARG A 12 5.160 -16.272 4.953 1.00 23.11 C ATOM 169 C ARG A 12 5.111 -15.145 3.926 1.00 4.31 C ATOM 170 O ARG A 12 4.427 -14.140 4.125 1.00 72.32 O ATOM 171 CB ARG A 12 5.394 -15.694 6.350 1.00 41.24 C ATOM 172 CG ARG A 12 5.547 -16.753 7.429 1.00 5.35 C ATOM 173 CD ARG A 12 4.957 -16.289 8.752 1.00 73.31 C ATOM 174 NE ARG A 12 3.506 -16.149 8.685 1.00 2.54 N ATOM 175 CZ ARG A 12 2.667 -17.178 8.685 1.00 13.24 C ATOM 176 NH1 ARG A 12 3.132 -18.418 8.749 1.00 23.10 N ATOM 177 NH2 ARG A 12 1.358 -16.969 8.622 1.00 54.02 N ATOM 0 H ARG A 12 7.143 -16.954 4.914 1.00 44.40 H new ATOM 0 HA ARG A 12 4.204 -16.795 4.940 1.00 23.11 H new ATOM 0 HB2 ARG A 12 6.290 -15.074 6.332 1.00 41.24 H new ATOM 0 HB3 ARG A 12 4.560 -15.042 6.609 1.00 41.24 H new ATOM 0 HG2 ARG A 12 5.054 -17.672 7.111 1.00 5.35 H new ATOM 0 HG3 ARG A 12 6.603 -16.988 7.563 1.00 5.35 H new ATOM 0 HD2 ARG A 12 5.217 -17.002 9.534 1.00 73.31 H new ATOM 0 HD3 ARG A 12 5.401 -15.333 9.031 1.00 73.31 H new ATOM 0 HE ARG A 12 3.115 -15.208 8.635 1.00 2.54 H new ATOM 0 HH11 ARG A 12 4.137 -18.584 8.798 1.00 23.10 H new ATOM 0 HH12 ARG A 12 2.485 -19.206 8.749 1.00 23.10 H new ATOM 0 HH21 ARG A 12 0.995 -16.017 8.573 1.00 54.02 H new ATOM 0 HH22 ARG A 12 0.715 -17.760 8.622 1.00 54.02 H new ATOM 188 N SER A 13 5.840 -15.318 2.829 1.00 63.23 N ATOM 189 CA SER A 13 5.883 -14.313 1.772 1.00 20.53 C ATOM 190 C SER A 13 4.497 -14.096 1.173 1.00 13.15 C ATOM 191 O SER A 13 4.156 -12.990 0.752 1.00 61.44 O ATOM 192 CB SER A 13 6.864 -14.735 0.677 1.00 35.44 C ATOM 193 OG SER A 13 7.686 -13.651 0.282 1.00 23.05 O ATOM 0 H SER A 13 6.409 -16.145 2.648 1.00 63.23 H new ATOM 0 HA SER A 13 6.222 -13.374 2.211 1.00 20.53 H new ATOM 0 HB2 SER A 13 7.486 -15.554 1.038 1.00 35.44 H new ATOM 0 HB3 SER A 13 6.312 -15.110 -0.185 1.00 35.44 H new ATOM 0 HG SER A 13 8.305 -13.948 -0.417 1.00 23.05 H new ATOM 198 N PHE A 14 3.701 -15.159 1.138 1.00 33.15 N ATOM 199 CA PHE A 14 2.351 -15.087 0.591 1.00 51.34 C ATOM 200 C PHE A 14 1.661 -16.446 0.661 1.00 4.24 C ATOM 201 O PHE A 14 2.297 -17.486 0.499 1.00 62.11 O ATOM 202 CB PHE A 14 2.393 -14.599 -0.859 1.00 43.51 C ATOM 203 CG PHE A 14 1.086 -14.758 -1.582 1.00 55.21 C ATOM 204 CD1 PHE A 14 0.630 -16.014 -1.948 1.00 23.43 C ATOM 205 CD2 PHE A 14 0.314 -13.651 -1.896 1.00 51.32 C ATOM 206 CE1 PHE A 14 -0.571 -16.163 -2.614 1.00 15.22 C ATOM 207 CE2 PHE A 14 -0.890 -13.795 -2.562 1.00 44.14 C ATOM 208 CZ PHE A 14 -1.333 -15.052 -2.921 1.00 3.33 C ATOM 0 H PHE A 14 3.967 -16.081 1.482 1.00 33.15 H new ATOM 0 HA PHE A 14 1.780 -14.379 1.191 1.00 51.34 H new ATOM 0 HB2 PHE A 14 2.681 -13.548 -0.872 1.00 43.51 H new ATOM 0 HB3 PHE A 14 3.166 -15.148 -1.397 1.00 43.51 H new ATOM 0 HD1 PHE A 14 1.220 -16.887 -1.710 1.00 23.43 H new ATOM 0 HD2 PHE A 14 0.656 -12.665 -1.618 1.00 51.32 H new ATOM 0 HE1 PHE A 14 -0.914 -17.148 -2.895 1.00 15.22 H new ATOM 0 HE2 PHE A 14 -1.483 -12.924 -2.801 1.00 44.14 H new ATOM 0 HZ PHE A 14 -2.273 -15.167 -3.441 1.00 3.33 H new ATOM 217 N GLY A 15 0.355 -16.427 0.907 1.00 23.04 N ATOM 218 CA GLY A 15 -0.401 -17.663 0.998 1.00 74.40 C ATOM 219 C GLY A 15 -1.897 -17.437 0.900 1.00 25.44 C ATOM 220 O GLY A 15 -2.688 -18.271 1.341 1.00 11.04 O ATOM 0 H GLY A 15 -0.193 -15.578 1.045 1.00 23.04 H new ATOM 0 HA2 GLY A 15 -0.086 -18.337 0.202 1.00 74.40 H new ATOM 0 HA3 GLY A 15 -0.172 -18.156 1.943 1.00 74.40 H new ATOM 224 N CYS A 16 -2.286 -16.305 0.324 1.00 1.34 N ATOM 225 CA CYS A 16 -3.696 -15.968 0.173 1.00 33.21 C ATOM 226 C CYS A 16 -4.019 -15.617 -1.276 1.00 11.42 C ATOM 227 O CYS A 16 -3.875 -14.468 -1.694 1.00 1.32 O ATOM 228 CB CYS A 16 -4.065 -14.799 1.088 1.00 42.42 C ATOM 229 SG CYS A 16 -2.877 -13.418 1.043 1.00 33.02 S ATOM 0 H CYS A 16 -1.644 -15.605 -0.046 1.00 1.34 H new ATOM 0 HA CYS A 16 -4.284 -16.841 0.457 1.00 33.21 H new ATOM 0 HB2 CYS A 16 -5.050 -14.427 0.805 1.00 42.42 H new ATOM 0 HB3 CYS A 16 -4.144 -15.164 2.112 1.00 42.42 H new ATOM 233 N ARG A 17 -4.457 -16.614 -2.038 1.00 60.32 N ATOM 234 CA ARG A 17 -4.800 -16.411 -3.440 1.00 70.31 C ATOM 235 C ARG A 17 -5.757 -15.234 -3.601 1.00 5.32 C ATOM 236 O ARG A 17 -5.556 -14.367 -4.452 1.00 32.31 O ATOM 237 CB ARG A 17 -5.430 -17.678 -4.023 1.00 63.41 C ATOM 238 CG ARG A 17 -5.454 -17.703 -5.542 1.00 64.41 C ATOM 239 CD ARG A 17 -4.294 -18.510 -6.104 1.00 75.33 C ATOM 240 NE ARG A 17 -4.749 -19.569 -7.002 1.00 54.42 N ATOM 241 CZ ARG A 17 -5.341 -20.682 -6.585 1.00 70.52 C ATOM 242 NH1 ARG A 17 -5.548 -20.883 -5.291 1.00 50.23 N ATOM 243 NH2 ARG A 17 -5.727 -21.598 -7.464 1.00 30.53 N ATOM 0 H ARG A 17 -4.583 -17.571 -1.708 1.00 60.32 H new ATOM 0 HA ARG A 17 -3.882 -16.188 -3.983 1.00 70.31 H new ATOM 0 HB2 ARG A 17 -4.879 -18.547 -3.663 1.00 63.41 H new ATOM 0 HB3 ARG A 17 -6.450 -17.771 -3.650 1.00 63.41 H new ATOM 0 HG2 ARG A 17 -6.396 -18.130 -5.885 1.00 64.41 H new ATOM 0 HG3 ARG A 17 -5.409 -16.683 -5.925 1.00 64.41 H new ATOM 0 HD2 ARG A 17 -3.616 -17.846 -6.641 1.00 75.33 H new ATOM 0 HD3 ARG A 17 -3.727 -18.949 -5.283 1.00 75.33 H new ATOM 0 HE ARG A 17 -4.604 -19.447 -8.004 1.00 54.42 H new ATOM 0 HH11 ARG A 17 -5.252 -20.181 -4.612 1.00 50.23 H new ATOM 0 HH12 ARG A 17 -6.003 -21.739 -4.974 1.00 50.23 H new ATOM 0 HH21 ARG A 17 -5.569 -21.447 -8.460 1.00 30.53 H new ATOM 0 HH22 ARG A 17 -6.182 -22.453 -7.143 1.00 30.53 H new ATOM 254 N PHE A 18 -6.800 -15.210 -2.777 1.00 51.21 N ATOM 255 CA PHE A 18 -7.790 -14.140 -2.828 1.00 74.33 C ATOM 256 C PHE A 18 -8.554 -14.043 -1.511 1.00 3.10 C ATOM 257 O PHE A 18 -8.550 -14.975 -0.709 1.00 14.24 O ATOM 258 CB PHE A 18 -8.768 -14.377 -3.981 1.00 3.41 C ATOM 259 CG PHE A 18 -8.281 -13.844 -5.299 1.00 41.21 C ATOM 260 CD1 PHE A 18 -8.312 -12.484 -5.566 1.00 33.24 C ATOM 261 CD2 PHE A 18 -7.792 -14.703 -6.270 1.00 44.13 C ATOM 262 CE1 PHE A 18 -7.866 -11.992 -6.777 1.00 74.33 C ATOM 263 CE2 PHE A 18 -7.344 -14.216 -7.483 1.00 71.24 C ATOM 264 CZ PHE A 18 -7.379 -12.860 -7.737 1.00 3.43 C ATOM 0 H PHE A 18 -6.981 -15.919 -2.066 1.00 51.21 H new ATOM 0 HA PHE A 18 -7.264 -13.200 -2.993 1.00 74.33 H new ATOM 0 HB2 PHE A 18 -8.952 -15.447 -4.077 1.00 3.41 H new ATOM 0 HB3 PHE A 18 -9.723 -13.909 -3.739 1.00 3.41 H new ATOM 0 HD1 PHE A 18 -8.689 -11.802 -4.819 1.00 33.24 H new ATOM 0 HD2 PHE A 18 -7.761 -15.765 -6.077 1.00 44.13 H new ATOM 0 HE1 PHE A 18 -7.898 -10.931 -6.974 1.00 74.33 H new ATOM 0 HE2 PHE A 18 -6.967 -14.896 -8.232 1.00 71.24 H new ATOM 0 HZ PHE A 18 -7.027 -12.478 -8.684 1.00 3.43 H new ATOM 273 N GLY A 19 -9.207 -12.905 -1.295 1.00 52.25 N ATOM 274 CA GLY A 19 -9.965 -12.704 -0.074 1.00 61.21 C ATOM 275 C GLY A 19 -9.399 -11.590 0.783 1.00 12.25 C ATOM 276 O GLY A 19 -9.453 -10.418 0.408 1.00 61.03 O ATOM 0 H GLY A 19 -9.224 -12.119 -1.944 1.00 52.25 H new ATOM 0 HA2 GLY A 19 -11.000 -12.474 -0.326 1.00 61.21 H new ATOM 0 HA3 GLY A 19 -9.975 -13.630 0.500 1.00 61.21 H new ATOM 280 N THR A 20 -8.856 -11.953 1.942 1.00 15.41 N ATOM 281 CA THR A 20 -8.282 -10.975 2.857 1.00 71.15 C ATOM 282 C THR A 20 -7.155 -10.195 2.190 1.00 11.01 C ATOM 283 O THR A 20 -7.161 -8.963 2.179 1.00 74.45 O ATOM 284 CB THR A 20 -7.739 -11.649 4.131 1.00 15.42 C ATOM 285 OG1 THR A 20 -7.095 -12.883 3.797 1.00 53.21 O ATOM 286 CG2 THR A 20 -8.862 -11.911 5.124 1.00 51.42 C ATOM 0 H THR A 20 -8.802 -12.918 2.268 1.00 15.41 H new ATOM 0 HA THR A 20 -9.084 -10.289 3.131 1.00 71.15 H new ATOM 0 HB THR A 20 -7.016 -10.976 4.591 1.00 15.42 H new ATOM 0 HG1 THR A 20 -6.751 -13.304 4.613 1.00 53.21 H new ATOM 0 HG21 THR A 20 -8.455 -12.387 6.016 1.00 51.42 H new ATOM 0 HG22 THR A 20 -9.332 -10.967 5.399 1.00 51.42 H new ATOM 0 HG23 THR A 20 -9.604 -12.567 4.669 1.00 51.42 H new ATOM 294 N CYS A 21 -6.188 -10.918 1.634 1.00 11.24 N ATOM 295 CA CYS A 21 -5.054 -10.294 0.965 1.00 51.31 C ATOM 296 C CYS A 21 -4.871 -10.862 -0.439 1.00 71.02 C ATOM 297 O CYS A 21 -5.060 -12.058 -0.668 1.00 2.11 O ATOM 298 CB CYS A 21 -3.776 -10.500 1.781 1.00 15.32 C ATOM 299 SG CYS A 21 -3.578 -12.188 2.437 1.00 32.33 S ATOM 0 H CYS A 21 -6.168 -11.938 1.634 1.00 11.24 H new ATOM 0 HA CYS A 21 -5.256 -9.226 0.883 1.00 51.31 H new ATOM 0 HB2 CYS A 21 -2.916 -10.261 1.156 1.00 15.32 H new ATOM 0 HB3 CYS A 21 -3.771 -9.795 2.613 1.00 15.32 H new ATOM 303 N THR A 22 -4.500 -9.997 -1.379 1.00 13.31 N ATOM 304 CA THR A 22 -4.292 -10.411 -2.761 1.00 31.22 C ATOM 305 C THR A 22 -3.774 -9.256 -3.609 1.00 52.31 C ATOM 306 O THR A 22 -3.612 -8.138 -3.120 1.00 41.54 O ATOM 307 CB THR A 22 -5.592 -10.952 -3.387 1.00 4.44 C ATOM 308 OG1 THR A 22 -5.308 -11.579 -4.642 1.00 63.55 O ATOM 309 CG2 THR A 22 -6.600 -9.830 -3.592 1.00 11.12 C ATOM 0 H THR A 22 -4.337 -9.005 -1.207 1.00 13.31 H new ATOM 0 HA THR A 22 -3.547 -11.207 -2.744 1.00 31.22 H new ATOM 0 HB THR A 22 -6.021 -11.686 -2.704 1.00 4.44 H new ATOM 0 HG1 THR A 22 -5.399 -12.550 -4.550 1.00 63.55 H new ATOM 0 HG21 THR A 22 -7.510 -10.235 -4.035 1.00 11.12 H new ATOM 0 HG22 THR A 22 -6.836 -9.373 -2.631 1.00 11.12 H new ATOM 0 HG23 THR A 22 -6.176 -9.077 -4.257 1.00 11.12 H new ATOM 317 N VAL A 23 -3.515 -9.533 -4.883 1.00 14.12 N ATOM 318 CA VAL A 23 -3.017 -8.516 -5.801 1.00 51.51 C ATOM 319 C VAL A 23 -3.873 -7.255 -5.741 1.00 54.25 C ATOM 320 O VAL A 23 -3.377 -6.147 -5.939 1.00 3.43 O ATOM 321 CB VAL A 23 -2.986 -9.034 -7.251 1.00 61.10 C ATOM 322 CG1 VAL A 23 -2.164 -10.310 -7.343 1.00 55.12 C ATOM 323 CG2 VAL A 23 -4.399 -9.262 -7.765 1.00 14.40 C ATOM 0 H VAL A 23 -3.642 -10.454 -5.303 1.00 14.12 H new ATOM 0 HA VAL A 23 -2.001 -8.277 -5.487 1.00 51.51 H new ATOM 0 HB VAL A 23 -2.513 -8.279 -7.879 1.00 61.10 H new ATOM 0 HG11 VAL A 23 -2.153 -10.662 -8.375 1.00 55.12 H new ATOM 0 HG12 VAL A 23 -1.143 -10.110 -7.017 1.00 55.12 H new ATOM 0 HG13 VAL A 23 -2.606 -11.074 -6.704 1.00 55.12 H new ATOM 0 HG21 VAL A 23 -4.358 -9.628 -8.791 1.00 14.40 H new ATOM 0 HG22 VAL A 23 -4.900 -9.998 -7.137 1.00 14.40 H new ATOM 0 HG23 VAL A 23 -4.953 -8.323 -7.736 1.00 14.40 H new ATOM 333 N GLN A 24 -5.162 -7.435 -5.469 1.00 5.33 N ATOM 334 CA GLN A 24 -6.087 -6.310 -5.384 1.00 32.24 C ATOM 335 C GLN A 24 -5.811 -5.471 -4.142 1.00 10.33 C ATOM 336 O GLN A 24 -5.455 -4.296 -4.240 1.00 64.32 O ATOM 337 CB GLN A 24 -7.532 -6.813 -5.363 1.00 54.13 C ATOM 338 CG GLN A 24 -8.224 -6.731 -6.714 1.00 33.12 C ATOM 339 CD GLN A 24 -9.417 -7.661 -6.816 1.00 42.22 C ATOM 340 OE1 GLN A 24 -9.208 -8.931 -6.491 1.00 31.43 O flip ATOM 341 NE2 GLN A 24 -10.515 -7.242 -7.184 1.00 51.10 N flip ATOM 0 H GLN A 24 -5.589 -8.347 -5.304 1.00 5.33 H new ATOM 0 HA GLN A 24 -5.940 -5.683 -6.263 1.00 32.24 H new ATOM 0 HB2 GLN A 24 -7.543 -7.848 -5.021 1.00 54.13 H new ATOM 0 HB3 GLN A 24 -8.100 -6.231 -4.637 1.00 54.13 H new ATOM 0 HG2 GLN A 24 -8.551 -5.706 -6.889 1.00 33.12 H new ATOM 0 HG3 GLN A 24 -7.509 -6.976 -7.500 1.00 33.12 H new ATOM 0 HE21 GLN A 24 -10.631 -6.257 -7.424 1.00 51.10 H new ATOM 0 HE22 GLN A 24 -11.309 -7.879 -7.249 1.00 51.10 H new ATOM 348 N LYS A 25 -5.979 -6.079 -2.972 1.00 72.34 N ATOM 349 CA LYS A 25 -5.747 -5.388 -1.709 1.00 73.34 C ATOM 350 C LYS A 25 -4.346 -4.786 -1.668 1.00 31.43 C ATOM 351 O LYS A 25 -4.108 -3.788 -0.988 1.00 1.41 O ATOM 352 CB LYS A 25 -5.935 -6.352 -0.536 1.00 2.22 C ATOM 353 CG LYS A 25 -7.379 -6.493 -0.089 1.00 0.31 C ATOM 354 CD LYS A 25 -8.271 -6.965 -1.226 1.00 65.42 C ATOM 355 CE LYS A 25 -9.695 -7.212 -0.752 1.00 22.15 C ATOM 356 NZ LYS A 25 -10.319 -5.976 -0.204 1.00 64.13 N1+ ATOM 0 H LYS A 25 -6.275 -7.050 -2.873 1.00 72.34 H new ATOM 0 HA LYS A 25 -6.473 -4.579 -1.626 1.00 73.34 H new ATOM 0 HB2 LYS A 25 -5.554 -7.333 -0.819 1.00 2.22 H new ATOM 0 HB3 LYS A 25 -5.335 -6.007 0.306 1.00 2.22 H new ATOM 0 HG2 LYS A 25 -7.437 -7.200 0.738 1.00 0.31 H new ATOM 0 HG3 LYS A 25 -7.740 -5.535 0.285 1.00 0.31 H new ATOM 0 HD2 LYS A 25 -8.275 -6.219 -2.020 1.00 65.42 H new ATOM 0 HD3 LYS A 25 -7.864 -7.882 -1.652 1.00 65.42 H new ATOM 0 HE2 LYS A 25 -10.295 -7.584 -1.583 1.00 22.15 H new ATOM 0 HE3 LYS A 25 -9.694 -7.988 0.013 1.00 22.15 H new ATOM 0 HZ1 LYS A 25 -11.331 -6.144 -0.034 1.00 64.13 H new ATOM 0 HZ2 LYS A 25 -9.855 -5.720 0.691 1.00 64.13 H new ATOM 0 HZ3 LYS A 25 -10.207 -5.199 -0.886 1.00 64.13 H new ATOM 366 N LEU A 26 -3.422 -5.399 -2.400 1.00 25.03 N ATOM 367 CA LEU A 26 -2.044 -4.922 -2.447 1.00 43.23 C ATOM 368 C LEU A 26 -1.894 -3.794 -3.463 1.00 42.13 C ATOM 369 O LEU A 26 -1.171 -2.826 -3.228 1.00 24.31 O ATOM 370 CB LEU A 26 -1.098 -6.071 -2.800 1.00 73.34 C ATOM 371 CG LEU A 26 0.358 -5.685 -3.064 1.00 51.24 C ATOM 372 CD1 LEU A 26 1.025 -5.211 -1.783 1.00 2.34 C ATOM 373 CD2 LEU A 26 1.120 -6.858 -3.662 1.00 62.15 C ATOM 0 H LEU A 26 -3.602 -6.227 -2.969 1.00 25.03 H new ATOM 0 HA LEU A 26 -1.784 -4.536 -1.461 1.00 43.23 H new ATOM 0 HB2 LEU A 26 -1.119 -6.795 -1.986 1.00 73.34 H new ATOM 0 HB3 LEU A 26 -1.486 -6.575 -3.685 1.00 73.34 H new ATOM 0 HG LEU A 26 0.372 -4.865 -3.781 1.00 51.24 H new ATOM 0 HD11 LEU A 26 2.060 -4.941 -1.990 1.00 2.34 H new ATOM 0 HD12 LEU A 26 0.493 -4.342 -1.396 1.00 2.34 H new ATOM 0 HD13 LEU A 26 1.000 -6.010 -1.042 1.00 2.34 H new ATOM 0 HD21 LEU A 26 2.154 -6.566 -3.843 1.00 62.15 H new ATOM 0 HD22 LEU A 26 1.097 -7.698 -2.968 1.00 62.15 H new ATOM 0 HD23 LEU A 26 0.656 -7.152 -4.603 1.00 62.15 H new ATOM 384 N ALA A 27 -2.583 -3.924 -4.592 1.00 32.21 N ATOM 385 CA ALA A 27 -2.529 -2.915 -5.641 1.00 3.41 C ATOM 386 C ALA A 27 -3.083 -1.582 -5.148 1.00 54.44 C ATOM 387 O ALA A 27 -2.874 -0.541 -5.774 1.00 73.01 O ATOM 388 CB ALA A 27 -3.295 -3.386 -6.868 1.00 25.33 C ATOM 0 H ALA A 27 -3.186 -4.719 -4.803 1.00 32.21 H new ATOM 0 HA ALA A 27 -1.484 -2.766 -5.915 1.00 3.41 H new ATOM 0 HB1 ALA A 27 -3.246 -2.621 -7.643 1.00 25.33 H new ATOM 0 HB2 ALA A 27 -2.853 -4.310 -7.241 1.00 25.33 H new ATOM 0 HB3 ALA A 27 -4.336 -3.565 -6.600 1.00 25.33 H new ATOM 394 N HIS A 28 -3.791 -1.619 -4.024 1.00 54.34 N ATOM 395 CA HIS A 28 -4.376 -0.413 -3.448 1.00 71.41 C ATOM 396 C HIS A 28 -3.327 0.685 -3.307 1.00 12.02 C ATOM 397 O HIS A 28 -3.645 1.872 -3.378 1.00 73.22 O ATOM 398 CB HIS A 28 -4.995 -0.722 -2.085 1.00 75.20 C ATOM 399 CG HIS A 28 -6.492 -0.743 -2.097 1.00 14.11 C ATOM 400 ND1 HIS A 28 -7.258 -0.464 -0.985 1.00 44.44 N ATOM 401 CD2 HIS A 28 -7.366 -1.011 -3.096 1.00 65.12 C ATOM 402 CE1 HIS A 28 -8.538 -0.559 -1.299 1.00 33.50 C ATOM 403 NE2 HIS A 28 -8.630 -0.890 -2.575 1.00 33.44 N ATOM 0 H HIS A 28 -3.974 -2.471 -3.494 1.00 54.34 H new ATOM 0 HA HIS A 28 -5.157 -0.060 -4.121 1.00 71.41 H new ATOM 0 HB2 HIS A 28 -4.629 -1.689 -1.740 1.00 75.20 H new ATOM 0 HB3 HIS A 28 -4.656 0.022 -1.364 1.00 75.20 H new ATOM 0 HD2 HIS A 28 -7.115 -1.272 -4.114 1.00 65.12 H new ATOM 0 HE1 HIS A 28 -9.368 -0.394 -0.627 1.00 33.50 H new ATOM 0 HE2 HIS A 28 -9.499 -1.032 -3.089 1.00 33.44 H new ATOM 410 N GLN A 29 -2.077 0.280 -3.106 1.00 65.02 N ATOM 411 CA GLN A 29 -0.982 1.231 -2.952 1.00 54.12 C ATOM 412 C GLN A 29 -0.191 1.363 -4.250 1.00 62.52 C ATOM 413 O GLN A 29 0.527 2.343 -4.453 1.00 52.14 O ATOM 414 CB GLN A 29 -0.054 0.795 -1.817 1.00 1.43 C ATOM 415 CG GLN A 29 0.412 -0.647 -1.933 1.00 1.02 C ATOM 416 CD GLN A 29 -0.253 -1.558 -0.919 1.00 52.02 C ATOM 417 OE1 GLN A 29 -1.479 -1.670 -0.878 1.00 53.02 O ATOM 418 NE2 GLN A 29 0.554 -2.216 -0.096 1.00 34.05 N ATOM 0 H GLN A 29 -1.797 -0.699 -3.046 1.00 65.02 H new ATOM 0 HA GLN A 29 -1.410 2.203 -2.707 1.00 54.12 H new ATOM 0 HB2 GLN A 29 0.817 1.450 -1.799 1.00 1.43 H new ATOM 0 HB3 GLN A 29 -0.570 0.926 -0.866 1.00 1.43 H new ATOM 0 HG2 GLN A 29 0.202 -1.013 -2.938 1.00 1.02 H new ATOM 0 HG3 GLN A 29 1.493 -0.688 -1.799 1.00 1.02 H new ATOM 0 HE21 GLN A 29 1.564 -2.093 -0.166 1.00 34.05 H new ATOM 0 HE22 GLN A 29 0.164 -2.845 0.606 1.00 34.05 H new ATOM 425 N ILE A 30 -0.326 0.371 -5.123 1.00 64.42 N ATOM 426 CA ILE A 30 0.376 0.376 -6.400 1.00 63.14 C ATOM 427 C ILE A 30 0.103 1.663 -7.172 1.00 13.11 C ATOM 428 O ILE A 30 0.961 2.153 -7.906 1.00 42.33 O ATOM 429 CB ILE A 30 -0.027 -0.827 -7.271 1.00 32.25 C ATOM 430 CG1 ILE A 30 0.849 -2.038 -6.943 1.00 72.05 C ATOM 431 CG2 ILE A 30 0.078 -0.474 -8.747 1.00 23.51 C ATOM 432 CD1 ILE A 30 1.047 -2.258 -5.460 1.00 1.32 C ATOM 0 H ILE A 30 -0.916 -0.447 -4.969 1.00 64.42 H new ATOM 0 HA ILE A 30 1.440 0.308 -6.174 1.00 63.14 H new ATOM 0 HB ILE A 30 -1.064 -1.082 -7.053 1.00 32.25 H new ATOM 0 HG12 ILE A 30 0.398 -2.930 -7.377 1.00 72.05 H new ATOM 0 HG13 ILE A 30 1.823 -1.910 -7.416 1.00 72.05 H new ATOM 0 HG21 ILE A 30 -0.211 -1.336 -9.349 1.00 23.51 H new ATOM 0 HG22 ILE A 30 -0.585 0.362 -8.969 1.00 23.51 H new ATOM 0 HG23 ILE A 30 1.105 -0.195 -8.982 1.00 23.51 H new ATOM 0 HD11 ILE A 30 1.678 -3.133 -5.303 1.00 1.32 H new ATOM 0 HD12 ILE A 30 1.526 -1.382 -5.023 1.00 1.32 H new ATOM 0 HD13 ILE A 30 0.080 -2.418 -4.984 1.00 1.32 H new ATOM 443 N TYR A 31 -1.098 2.205 -7.000 1.00 70.31 N ATOM 444 CA TYR A 31 -1.486 3.434 -7.682 1.00 0.22 C ATOM 445 C TYR A 31 -1.510 4.610 -6.711 1.00 2.22 C ATOM 446 O TYR A 31 -2.091 5.656 -7.001 1.00 32.13 O ATOM 447 CB TYR A 31 -2.860 3.269 -8.334 1.00 30.43 C ATOM 448 CG TYR A 31 -3.929 2.786 -7.380 1.00 71.32 C ATOM 449 CD1 TYR A 31 -4.567 3.669 -6.517 1.00 20.20 C ATOM 450 CD2 TYR A 31 -4.302 1.448 -7.340 1.00 63.32 C ATOM 451 CE1 TYR A 31 -5.544 3.234 -5.643 1.00 32.33 C ATOM 452 CE2 TYR A 31 -5.279 1.004 -6.471 1.00 25.40 C ATOM 453 CZ TYR A 31 -5.897 1.901 -5.624 1.00 32.42 C ATOM 454 OH TYR A 31 -6.869 1.461 -4.756 1.00 4.42 O ATOM 0 H TYR A 31 -1.819 1.813 -6.394 1.00 70.31 H new ATOM 0 HA TYR A 31 -0.747 3.639 -8.456 1.00 0.22 H new ATOM 0 HB2 TYR A 31 -3.168 4.224 -8.758 1.00 30.43 H new ATOM 0 HB3 TYR A 31 -2.778 2.564 -9.161 1.00 30.43 H new ATOM 0 HD1 TYR A 31 -4.294 4.714 -6.530 1.00 20.20 H new ATOM 0 HD2 TYR A 31 -3.819 0.743 -8.000 1.00 63.32 H new ATOM 0 HE1 TYR A 31 -6.029 3.934 -4.978 1.00 32.33 H new ATOM 0 HE2 TYR A 31 -5.558 -0.039 -6.454 1.00 25.40 H new ATOM 0 HH TYR A 31 -7.529 0.928 -5.247 1.00 4.42 H new ATOM 463 N GLN A 32 -0.875 4.431 -5.558 1.00 31.23 N ATOM 464 CA GLN A 32 -0.823 5.477 -4.543 1.00 15.10 C ATOM 465 C GLN A 32 0.497 6.237 -4.613 1.00 3.52 C ATOM 466 O GLN A 32 0.556 7.428 -4.304 1.00 10.01 O ATOM 467 CB GLN A 32 -1.006 4.874 -3.149 1.00 23.33 C ATOM 468 CG GLN A 32 -2.460 4.655 -2.766 1.00 10.31 C ATOM 469 CD GLN A 32 -2.613 3.963 -1.426 1.00 2.11 C ATOM 470 OE1 GLN A 32 -1.636 3.756 -0.706 1.00 10.13 O ATOM 471 NE2 GLN A 32 -3.844 3.601 -1.083 1.00 43.12 N ATOM 0 H GLN A 32 -0.389 3.571 -5.303 1.00 31.23 H new ATOM 0 HA GLN A 32 -1.635 6.178 -4.737 1.00 15.10 H new ATOM 0 HB2 GLN A 32 -0.479 3.921 -3.103 1.00 23.33 H new ATOM 0 HB3 GLN A 32 -0.541 5.531 -2.414 1.00 23.33 H new ATOM 0 HG2 GLN A 32 -2.972 5.617 -2.734 1.00 10.31 H new ATOM 0 HG3 GLN A 32 -2.949 4.059 -3.536 1.00 10.31 H new ATOM 0 HE21 GLN A 32 -4.625 3.792 -1.710 1.00 43.12 H new ATOM 0 HE22 GLN A 32 -4.008 3.132 -0.192 1.00 43.12 H new ATOM 478 N PHE A 33 1.554 5.542 -5.019 1.00 3.24 N ATOM 479 CA PHE A 33 2.874 6.152 -5.127 1.00 71.50 C ATOM 480 C PHE A 33 3.124 6.658 -6.544 1.00 50.24 C ATOM 481 O PHE A 33 4.012 7.480 -6.776 1.00 24.30 O ATOM 482 CB PHE A 33 3.958 5.145 -4.735 1.00 42.52 C ATOM 483 CG PHE A 33 4.187 4.078 -5.767 1.00 64.21 C ATOM 484 CD1 PHE A 33 5.019 4.311 -6.849 1.00 54.14 C ATOM 485 CD2 PHE A 33 3.571 2.843 -5.653 1.00 12.33 C ATOM 486 CE1 PHE A 33 5.233 3.331 -7.801 1.00 42.31 C ATOM 487 CE2 PHE A 33 3.780 1.860 -6.601 1.00 31.13 C ATOM 488 CZ PHE A 33 4.611 2.104 -7.676 1.00 60.03 C ATOM 0 H PHE A 33 1.522 4.556 -5.279 1.00 3.24 H new ATOM 0 HA PHE A 33 2.912 7.001 -4.444 1.00 71.50 H new ATOM 0 HB2 PHE A 33 4.893 5.678 -4.562 1.00 42.52 H new ATOM 0 HB3 PHE A 33 3.681 4.674 -3.792 1.00 42.52 H new ATOM 0 HD1 PHE A 33 5.507 5.269 -6.951 1.00 54.14 H new ATOM 0 HD2 PHE A 33 2.920 2.646 -4.814 1.00 12.33 H new ATOM 0 HE1 PHE A 33 5.885 3.525 -8.640 1.00 42.31 H new ATOM 0 HE2 PHE A 33 3.293 0.901 -6.501 1.00 31.13 H new ATOM 0 HZ PHE A 33 4.775 1.337 -8.418 1.00 60.03 H new ATOM 497 N THR A 34 2.335 6.163 -7.492 1.00 73.52 N ATOM 498 CA THR A 34 2.470 6.562 -8.887 1.00 63.32 C ATOM 499 C THR A 34 1.121 6.946 -9.483 1.00 51.30 C ATOM 500 O THR A 34 1.010 7.936 -10.207 1.00 62.41 O ATOM 501 CB THR A 34 3.091 5.437 -9.736 1.00 21.40 C ATOM 502 OG1 THR A 34 3.030 5.780 -11.125 1.00 61.22 O ATOM 503 CG2 THR A 34 2.369 4.119 -9.502 1.00 12.33 C ATOM 0 H THR A 34 1.594 5.484 -7.318 1.00 73.52 H new ATOM 0 HA THR A 34 3.132 7.428 -8.904 1.00 63.32 H new ATOM 0 HB THR A 34 4.132 5.320 -9.436 1.00 21.40 H new ATOM 0 HG1 THR A 34 3.933 5.970 -11.455 1.00 61.22 H new ATOM 0 HG21 THR A 34 2.826 3.340 -10.113 1.00 12.33 H new ATOM 0 HG22 THR A 34 2.443 3.845 -8.450 1.00 12.33 H new ATOM 0 HG23 THR A 34 1.319 4.226 -9.776 1.00 12.33 H new ATOM 511 N ASP A 35 0.097 6.158 -9.173 1.00 70.32 N ATOM 512 CA ASP A 35 -1.247 6.417 -9.677 1.00 2.30 C ATOM 513 C ASP A 35 -1.277 6.356 -11.201 1.00 62.33 C ATOM 514 O ASP A 35 -1.526 7.360 -11.869 1.00 23.21 O ATOM 515 CB ASP A 35 -1.739 7.785 -9.200 1.00 30.53 C ATOM 516 CG ASP A 35 -3.196 8.026 -9.537 1.00 34.00 C ATOM 517 OD1 ASP A 35 -3.932 7.035 -9.735 1.00 65.23 O ATOM 518 OD2 ASP A 35 -3.604 9.205 -9.605 1.00 63.34 O ATOM 0 H ASP A 35 0.172 5.335 -8.575 1.00 70.32 H new ATOM 0 HA ASP A 35 -1.910 5.644 -9.287 1.00 2.30 H new ATOM 0 HB2 ASP A 35 -1.601 7.861 -8.121 1.00 30.53 H new ATOM 0 HB3 ASP A 35 -1.130 8.566 -9.655 1.00 30.53 H new ATOM 522 N LYS A 36 -1.021 5.171 -11.745 1.00 51.43 N ATOM 523 CA LYS A 36 -1.020 4.978 -13.190 1.00 72.42 C ATOM 524 C LYS A 36 -2.373 5.341 -13.790 1.00 40.41 C ATOM 525 O LYS A 36 -3.371 5.449 -13.077 1.00 21.13 O ATOM 526 CB LYS A 36 -0.673 3.526 -13.531 1.00 11.00 C ATOM 527 CG LYS A 36 0.628 3.050 -12.908 1.00 62.53 C ATOM 528 CD LYS A 36 1.824 3.792 -13.481 1.00 61.21 C ATOM 529 CE LYS A 36 3.057 2.902 -13.539 1.00 4.22 C ATOM 530 NZ LYS A 36 3.867 2.996 -12.293 1.00 74.53 N1+ ATOM 0 H LYS A 36 -0.812 4.330 -11.207 1.00 51.43 H new ATOM 0 HA LYS A 36 -0.265 5.637 -13.618 1.00 72.42 H new ATOM 0 HB2 LYS A 36 -1.484 2.879 -13.197 1.00 11.00 H new ATOM 0 HB3 LYS A 36 -0.607 3.421 -14.614 1.00 11.00 H new ATOM 0 HG2 LYS A 36 0.591 3.196 -11.829 1.00 62.53 H new ATOM 0 HG3 LYS A 36 0.745 1.980 -13.081 1.00 62.53 H new ATOM 0 HD2 LYS A 36 1.585 4.151 -14.482 1.00 61.21 H new ATOM 0 HD3 LYS A 36 2.036 4.670 -12.870 1.00 61.21 H new ATOM 0 HE2 LYS A 36 2.751 1.868 -13.696 1.00 4.22 H new ATOM 0 HE3 LYS A 36 3.671 3.187 -14.394 1.00 4.22 H new ATOM 0 HZ1 LYS A 36 4.878 2.966 -12.533 1.00 74.53 H new ATOM 0 HZ2 LYS A 36 3.653 3.890 -11.806 1.00 74.53 H new ATOM 0 HZ3 LYS A 36 3.636 2.198 -11.668 1.00 74.53 H new ATOM 540 N ASP A 37 -2.402 5.528 -15.105 1.00 40.34 N ATOM 541 CA ASP A 37 -3.636 5.878 -15.802 1.00 63.31 C ATOM 542 C ASP A 37 -4.713 4.827 -15.559 1.00 35.55 C ATOM 543 O ASP A 37 -4.500 3.861 -14.825 1.00 74.45 O ATOM 544 CB ASP A 37 -3.375 6.023 -17.302 1.00 14.14 C ATOM 545 CG ASP A 37 -2.442 4.954 -17.834 1.00 35.43 C ATOM 546 OD1 ASP A 37 -2.797 3.759 -17.746 1.00 50.30 O ATOM 547 OD2 ASP A 37 -1.356 5.310 -18.338 1.00 24.01 O ATOM 0 H ASP A 37 -1.586 5.443 -15.710 1.00 40.34 H new ATOM 0 HA ASP A 37 -3.990 6.831 -15.409 1.00 63.31 H new ATOM 0 HB2 ASP A 37 -4.322 5.974 -17.839 1.00 14.14 H new ATOM 0 HB3 ASP A 37 -2.947 7.006 -17.500 1.00 14.14 H new ATOM 551 N LYS A 38 -5.872 5.020 -16.179 1.00 21.04 N ATOM 552 CA LYS A 38 -6.985 4.089 -16.031 1.00 22.04 C ATOM 553 C LYS A 38 -7.509 3.648 -17.393 1.00 74.11 C ATOM 554 O LYS A 38 -6.940 3.992 -18.429 1.00 71.20 O ATOM 555 CB LYS A 38 -8.113 4.735 -15.223 1.00 23.41 C ATOM 556 CG LYS A 38 -8.897 5.779 -16.000 1.00 30.45 C ATOM 557 CD LYS A 38 -10.007 6.384 -15.156 1.00 71.42 C ATOM 558 CE LYS A 38 -9.934 7.903 -15.146 1.00 61.51 C ATOM 559 NZ LYS A 38 -10.760 8.491 -14.056 1.00 13.33 N1+ ATOM 0 H LYS A 38 -6.065 5.814 -16.790 1.00 21.04 H new ATOM 0 HA LYS A 38 -6.623 3.210 -15.498 1.00 22.04 H new ATOM 0 HB2 LYS A 38 -8.797 3.957 -14.884 1.00 23.41 H new ATOM 0 HB3 LYS A 38 -7.691 5.199 -14.332 1.00 23.41 H new ATOM 0 HG2 LYS A 38 -8.223 6.567 -16.335 1.00 30.45 H new ATOM 0 HG3 LYS A 38 -9.325 5.324 -16.893 1.00 30.45 H new ATOM 0 HD2 LYS A 38 -10.975 6.068 -15.545 1.00 71.42 H new ATOM 0 HD3 LYS A 38 -9.935 6.008 -14.135 1.00 71.42 H new ATOM 0 HE2 LYS A 38 -8.897 8.216 -15.025 1.00 61.51 H new ATOM 0 HE3 LYS A 38 -10.273 8.289 -16.107 1.00 61.51 H new ATOM 0 HZ1 LYS A 38 -10.683 9.528 -14.083 1.00 13.33 H new ATOM 0 HZ2 LYS A 38 -11.754 8.214 -14.186 1.00 13.33 H new ATOM 0 HZ3 LYS A 38 -10.420 8.143 -13.137 1.00 13.33 H new ATOM 569 N ASP A 39 -8.598 2.887 -17.385 1.00 21.30 N ATOM 570 CA ASP A 39 -9.201 2.400 -18.621 1.00 23.43 C ATOM 571 C ASP A 39 -10.688 2.124 -18.427 1.00 72.52 C ATOM 572 O ASP A 39 -11.133 0.980 -18.514 1.00 61.23 O ATOM 573 CB ASP A 39 -8.491 1.131 -19.095 1.00 45.12 C ATOM 574 CG ASP A 39 -7.332 1.430 -20.025 1.00 52.23 C ATOM 575 OD1 ASP A 39 -7.503 2.268 -20.935 1.00 65.22 O ATOM 576 OD2 ASP A 39 -6.254 0.825 -19.846 1.00 0.02 O ATOM 0 H ASP A 39 -9.082 2.594 -16.536 1.00 21.30 H new ATOM 0 HA ASP A 39 -9.089 3.174 -19.381 1.00 23.43 H new ATOM 0 HB2 ASP A 39 -8.126 0.578 -18.230 1.00 45.12 H new ATOM 0 HB3 ASP A 39 -9.207 0.487 -19.606 1.00 45.12 H new ATOM 580 N ASN A 40 -11.451 3.179 -18.163 1.00 12.24 N ATOM 581 CA ASN A 40 -12.889 3.049 -17.955 1.00 74.00 C ATOM 582 C ASN A 40 -13.188 2.093 -16.803 1.00 52.55 C ATOM 583 O ASN A 40 -14.166 1.347 -16.840 1.00 55.04 O ATOM 584 CB ASN A 40 -13.567 2.553 -19.233 1.00 14.42 C ATOM 585 CG ASN A 40 -12.983 3.185 -20.481 1.00 45.04 C ATOM 586 OD1 ASN A 40 -13.124 4.388 -20.706 1.00 11.14 O ATOM 587 ND2 ASN A 40 -12.322 2.376 -21.301 1.00 21.04 N ATOM 0 H ASN A 40 -11.098 4.133 -18.088 1.00 12.24 H new ATOM 0 HA ASN A 40 -13.285 4.032 -17.700 1.00 74.00 H new ATOM 0 HB2 ASN A 40 -13.467 1.470 -19.297 1.00 14.42 H new ATOM 0 HB3 ASN A 40 -14.634 2.772 -19.183 1.00 14.42 H new ATOM 0 HD21 ASN A 40 -11.907 2.745 -22.156 1.00 21.04 H new ATOM 0 HD22 ASN A 40 -12.229 1.386 -21.075 1.00 21.04 H new ATOM 593 N VAL A 41 -12.341 2.124 -15.781 1.00 63.23 N ATOM 594 CA VAL A 41 -12.515 1.263 -14.617 1.00 25.20 C ATOM 595 C VAL A 41 -12.195 2.011 -13.327 1.00 61.33 C ATOM 596 O VAL A 41 -11.303 2.858 -13.294 1.00 62.12 O ATOM 597 CB VAL A 41 -11.621 0.011 -14.707 1.00 4.25 C ATOM 598 CG1 VAL A 41 -10.164 0.407 -14.892 1.00 12.04 C ATOM 599 CG2 VAL A 41 -11.794 -0.855 -13.469 1.00 30.15 C ATOM 0 H VAL A 41 -11.526 2.736 -15.735 1.00 63.23 H new ATOM 0 HA VAL A 41 -13.560 0.954 -14.605 1.00 25.20 H new ATOM 0 HB VAL A 41 -11.927 -0.572 -15.576 1.00 4.25 H new ATOM 0 HG11 VAL A 41 -9.548 -0.490 -14.953 1.00 12.04 H new ATOM 0 HG12 VAL A 41 -10.058 0.984 -15.811 1.00 12.04 H new ATOM 0 HG13 VAL A 41 -9.841 1.012 -14.045 1.00 12.04 H new ATOM 0 HG21 VAL A 41 -11.156 -1.735 -13.548 1.00 30.15 H new ATOM 0 HG22 VAL A 41 -11.516 -0.284 -12.583 1.00 30.15 H new ATOM 0 HG23 VAL A 41 -12.835 -1.168 -13.386 1.00 30.15 H new ATOM 609 N ALA A 42 -12.928 1.690 -12.266 1.00 42.25 N ATOM 610 CA ALA A 42 -12.721 2.330 -10.973 1.00 72.34 C ATOM 611 C ALA A 42 -13.059 1.379 -9.830 1.00 54.41 C ATOM 612 O ALA A 42 -13.779 0.395 -10.002 1.00 15.11 O ATOM 613 CB ALA A 42 -13.555 3.599 -10.872 1.00 20.31 C ATOM 0 H ALA A 42 -13.670 0.991 -12.277 1.00 42.25 H new ATOM 0 HA ALA A 42 -11.667 2.595 -10.891 1.00 72.34 H new ATOM 0 HB1 ALA A 42 -13.390 4.066 -9.901 1.00 20.31 H new ATOM 0 HB2 ALA A 42 -13.262 4.291 -11.662 1.00 20.31 H new ATOM 0 HB3 ALA A 42 -14.611 3.350 -10.981 1.00 20.31 H new ATOM 619 N PRO A 43 -12.530 1.677 -8.634 1.00 12.50 N ATOM 620 CA PRO A 43 -12.764 0.861 -7.439 1.00 73.34 C ATOM 621 C PRO A 43 -14.200 0.963 -6.939 1.00 0.02 C ATOM 622 O PRO A 43 -14.708 0.048 -6.290 1.00 13.22 O ATOM 623 CB PRO A 43 -11.795 1.452 -6.411 1.00 14.51 C ATOM 624 CG PRO A 43 -11.585 2.859 -6.855 1.00 34.34 C ATOM 625 CD PRO A 43 -11.665 2.836 -8.356 1.00 33.20 C ATOM 0 HA PRO A 43 -12.606 -0.200 -7.633 1.00 73.34 H new ATOM 0 HB2 PRO A 43 -12.212 1.412 -5.405 1.00 14.51 H new ATOM 0 HB3 PRO A 43 -10.856 0.899 -6.389 1.00 14.51 H new ATOM 0 HG2 PRO A 43 -12.344 3.518 -6.434 1.00 34.34 H new ATOM 0 HG3 PRO A 43 -10.617 3.233 -6.522 1.00 34.34 H new ATOM 0 HD2 PRO A 43 -12.091 3.759 -8.750 1.00 33.20 H new ATOM 0 HD3 PRO A 43 -10.680 2.720 -8.809 1.00 33.20 H new ATOM 630 N ARG A 44 -14.851 2.081 -7.245 1.00 54.00 N ATOM 631 CA ARG A 44 -16.230 2.302 -6.825 1.00 62.02 C ATOM 632 C ARG A 44 -17.205 1.634 -7.789 1.00 32.03 C ATOM 633 O ARG A 44 -18.301 1.231 -7.399 1.00 3.23 O ATOM 634 CB ARG A 44 -16.525 3.801 -6.740 1.00 74.30 C ATOM 635 CG ARG A 44 -17.579 4.156 -5.705 1.00 24.03 C ATOM 636 CD ARG A 44 -18.967 4.225 -6.323 1.00 73.04 C ATOM 637 NE ARG A 44 -19.050 5.240 -7.369 1.00 41.42 N ATOM 638 CZ ARG A 44 -20.166 5.522 -8.033 1.00 72.34 C ATOM 639 NH1 ARG A 44 -21.286 4.868 -7.760 1.00 73.42 N ATOM 640 NH2 ARG A 44 -20.162 6.459 -8.972 1.00 22.10 N ATOM 0 H ARG A 44 -14.446 2.848 -7.782 1.00 54.00 H new ATOM 0 HA ARG A 44 -16.360 1.857 -5.839 1.00 62.02 H new ATOM 0 HB2 ARG A 44 -15.603 4.331 -6.504 1.00 74.30 H new ATOM 0 HB3 ARG A 44 -16.854 4.154 -7.717 1.00 74.30 H new ATOM 0 HG2 ARG A 44 -17.571 3.413 -4.907 1.00 24.03 H new ATOM 0 HG3 ARG A 44 -17.334 5.116 -5.250 1.00 24.03 H new ATOM 0 HD2 ARG A 44 -19.227 3.252 -6.740 1.00 73.04 H new ATOM 0 HD3 ARG A 44 -19.699 4.444 -5.546 1.00 73.04 H new ATOM 0 HE ARG A 44 -18.205 5.761 -7.603 1.00 41.42 H new ATOM 0 HH11 ARG A 44 -21.293 4.147 -7.039 1.00 73.42 H new ATOM 0 HH12 ARG A 44 -22.141 5.086 -8.271 1.00 73.42 H new ATOM 0 HH21 ARG A 44 -19.302 6.964 -9.185 1.00 22.10 H new ATOM 0 HH22 ARG A 44 -21.019 6.675 -9.481 1.00 22.10 H new ATOM 651 N SER A 45 -16.800 1.520 -9.049 1.00 71.43 N ATOM 652 CA SER A 45 -17.640 0.904 -10.070 1.00 44.45 C ATOM 653 C SER A 45 -18.128 -0.468 -9.618 1.00 45.13 C ATOM 654 O SER A 45 -17.547 -1.083 -8.723 1.00 4.01 O ATOM 655 CB SER A 45 -16.869 0.777 -11.386 1.00 1.12 C ATOM 656 OG SER A 45 -17.743 0.852 -12.498 1.00 13.21 O ATOM 0 H SER A 45 -15.895 1.846 -9.388 1.00 71.43 H new ATOM 0 HA SER A 45 -18.508 1.544 -10.226 1.00 44.45 H new ATOM 0 HB2 SER A 45 -16.123 1.569 -11.452 1.00 1.12 H new ATOM 0 HB3 SER A 45 -16.331 -0.171 -11.406 1.00 1.12 H new ATOM 0 HG SER A 45 -17.226 0.770 -13.327 1.00 13.21 H new ATOM 661 N LYS A 46 -19.199 -0.943 -10.243 1.00 15.14 N ATOM 662 CA LYS A 46 -19.767 -2.243 -9.907 1.00 74.00 C ATOM 663 C LYS A 46 -19.656 -3.206 -11.085 1.00 55.22 C ATOM 664 O LYS A 46 -19.140 -2.848 -12.145 1.00 1.24 O ATOM 665 CB LYS A 46 -21.233 -2.092 -9.495 1.00 13.30 C ATOM 666 CG LYS A 46 -21.980 -1.030 -10.285 1.00 35.34 C ATOM 667 CD LYS A 46 -21.878 0.333 -9.622 1.00 72.53 C ATOM 668 CE LYS A 46 -21.908 1.454 -10.649 1.00 50.04 C ATOM 669 NZ LYS A 46 -23.294 1.937 -10.903 1.00 71.54 N1+ ATOM 0 H LYS A 46 -19.692 -0.447 -10.986 1.00 15.14 H new ATOM 0 HA LYS A 46 -19.201 -2.653 -9.070 1.00 74.00 H new ATOM 0 HB2 LYS A 46 -21.738 -3.050 -9.622 1.00 13.30 H new ATOM 0 HB3 LYS A 46 -21.280 -1.845 -8.435 1.00 13.30 H new ATOM 0 HG2 LYS A 46 -21.575 -0.975 -11.296 1.00 35.34 H new ATOM 0 HG3 LYS A 46 -23.028 -1.314 -10.376 1.00 35.34 H new ATOM 0 HD2 LYS A 46 -22.701 0.460 -8.919 1.00 72.53 H new ATOM 0 HD3 LYS A 46 -20.955 0.391 -9.045 1.00 72.53 H new ATOM 0 HE2 LYS A 46 -21.293 2.283 -10.300 1.00 50.04 H new ATOM 0 HE3 LYS A 46 -21.469 1.103 -11.583 1.00 50.04 H new ATOM 0 HZ1 LYS A 46 -23.272 2.701 -11.609 1.00 71.54 H new ATOM 0 HZ2 LYS A 46 -23.875 1.152 -11.261 1.00 71.54 H new ATOM 0 HZ3 LYS A 46 -23.704 2.296 -10.017 1.00 71.54 H new ATOM 679 N ILE A 47 -20.145 -4.426 -10.894 1.00 75.42 N ATOM 680 CA ILE A 47 -20.103 -5.439 -11.942 1.00 53.44 C ATOM 681 C ILE A 47 -21.468 -6.091 -12.132 1.00 20.02 C ATOM 682 O ILE A 47 -22.335 -6.006 -11.262 1.00 2.44 O ATOM 683 CB ILE A 47 -19.063 -6.531 -11.628 1.00 34.00 C ATOM 684 CG1 ILE A 47 -17.837 -5.918 -10.948 1.00 73.24 C ATOM 685 CG2 ILE A 47 -18.661 -7.260 -12.902 1.00 1.23 C ATOM 686 CD1 ILE A 47 -16.793 -6.939 -10.552 1.00 54.04 C ATOM 0 H ILE A 47 -20.575 -4.738 -10.023 1.00 75.42 H new ATOM 0 HA ILE A 47 -19.816 -4.930 -12.862 1.00 53.44 H new ATOM 0 HB ILE A 47 -19.510 -7.253 -10.945 1.00 34.00 H new ATOM 0 HG12 ILE A 47 -17.384 -5.190 -11.621 1.00 73.24 H new ATOM 0 HG13 ILE A 47 -18.158 -5.375 -10.059 1.00 73.24 H new ATOM 0 HG21 ILE A 47 -17.926 -8.029 -12.665 1.00 1.23 H new ATOM 0 HG22 ILE A 47 -19.540 -7.724 -13.348 1.00 1.23 H new ATOM 0 HG23 ILE A 47 -18.229 -6.550 -13.607 1.00 1.23 H new ATOM 0 HD11 ILE A 47 -15.953 -6.434 -10.076 1.00 54.04 H new ATOM 0 HD12 ILE A 47 -17.229 -7.654 -9.854 1.00 54.04 H new ATOM 0 HD13 ILE A 47 -16.444 -7.466 -11.440 1.00 54.04 H new ATOM 697 N SER A 48 -21.652 -6.746 -13.274 1.00 63.23 N ATOM 698 CA SER A 48 -22.913 -7.412 -13.579 1.00 62.44 C ATOM 699 C SER A 48 -22.678 -8.870 -13.959 1.00 74.35 C ATOM 700 O SER A 48 -22.735 -9.252 -15.129 1.00 42.51 O ATOM 701 CB SER A 48 -23.634 -6.686 -14.716 1.00 15.11 C ATOM 702 OG SER A 48 -24.645 -7.504 -15.282 1.00 3.50 O ATOM 0 H SER A 48 -20.944 -6.830 -14.003 1.00 63.23 H new ATOM 0 HA SER A 48 -23.537 -7.384 -12.686 1.00 62.44 H new ATOM 0 HB2 SER A 48 -24.076 -5.763 -14.340 1.00 15.11 H new ATOM 0 HB3 SER A 48 -22.915 -6.405 -15.486 1.00 15.11 H new ATOM 0 HG SER A 48 -25.296 -7.745 -14.590 1.00 3.50 H new ATOM 707 N PRO A 49 -22.407 -9.709 -12.948 1.00 2.22 N ATOM 708 CA PRO A 49 -22.158 -11.139 -13.148 1.00 74.34 C ATOM 709 C PRO A 49 -23.417 -11.892 -13.565 1.00 72.52 C ATOM 710 O PRO A 49 -23.359 -13.076 -13.902 1.00 41.52 O ATOM 711 CB PRO A 49 -21.681 -11.614 -11.774 1.00 2.52 C ATOM 712 CG PRO A 49 -22.277 -10.644 -10.812 1.00 22.25 C ATOM 713 CD PRO A 49 -22.322 -9.324 -11.529 1.00 14.44 C ATOM 0 HA PRO A 49 -21.440 -11.319 -13.948 1.00 74.34 H new ATOM 0 HB2 PRO A 49 -22.014 -12.631 -11.569 1.00 2.52 H new ATOM 0 HB3 PRO A 49 -20.593 -11.616 -11.711 1.00 2.52 H new ATOM 0 HG2 PRO A 49 -23.276 -10.958 -10.510 1.00 22.25 H new ATOM 0 HG3 PRO A 49 -21.676 -10.575 -9.905 1.00 22.25 H new ATOM 0 HD2 PRO A 49 -23.182 -8.729 -11.222 1.00 14.44 H new ATOM 0 HD3 PRO A 49 -21.433 -8.727 -11.327 1.00 14.44 H new ATOM 718 N GLN A 50 -24.551 -11.201 -13.540 1.00 55.34 N ATOM 719 CA GLN A 50 -25.824 -11.807 -13.915 1.00 62.42 C ATOM 720 C GLN A 50 -26.405 -11.129 -15.152 1.00 1.21 C ATOM 721 O GLN A 50 -27.527 -11.422 -15.562 1.00 14.12 O ATOM 722 CB GLN A 50 -26.816 -11.718 -12.755 1.00 53.25 C ATOM 723 CG GLN A 50 -27.526 -10.377 -12.663 1.00 53.51 C ATOM 724 CD GLN A 50 -26.567 -9.222 -12.451 1.00 71.54 C ATOM 725 OE1 GLN A 50 -26.556 -8.259 -13.220 1.00 33.41 O ATOM 726 NE2 GLN A 50 -25.754 -9.311 -11.405 1.00 73.01 N ATOM 0 H GLN A 50 -24.615 -10.221 -13.264 1.00 55.34 H new ATOM 0 HA GLN A 50 -25.644 -12.856 -14.149 1.00 62.42 H new ATOM 0 HB2 GLN A 50 -27.560 -12.507 -12.863 1.00 53.25 H new ATOM 0 HB3 GLN A 50 -26.287 -11.904 -11.820 1.00 53.25 H new ATOM 0 HG2 GLN A 50 -28.095 -10.208 -13.577 1.00 53.51 H new ATOM 0 HG3 GLN A 50 -28.242 -10.405 -11.842 1.00 53.51 H new ATOM 0 HE21 GLN A 50 -25.797 -10.126 -10.794 1.00 73.01 H new ATOM 0 HE22 GLN A 50 -25.087 -8.564 -11.213 1.00 73.01 H new ATOM 733 N GLY A 51 -25.633 -10.220 -15.741 1.00 14.14 N ATOM 734 CA GLY A 51 -26.090 -9.515 -16.924 1.00 55.51 C ATOM 735 C GLY A 51 -26.086 -10.393 -18.161 1.00 25.14 C ATOM 736 O GLY A 51 -26.545 -9.979 -19.225 1.00 63.11 O ATOM 0 H GLY A 51 -24.700 -9.960 -15.420 1.00 14.14 H new ATOM 0 HA2 GLY A 51 -27.099 -9.139 -16.752 1.00 55.51 H new ATOM 0 HA3 GLY A 51 -25.452 -8.648 -17.096 1.00 55.51 H new ATOM 740 N TYR A 52 -25.565 -11.606 -18.020 1.00 61.54 N ATOM 741 CA TYR A 52 -25.498 -12.544 -19.135 1.00 43.53 C ATOM 742 C TYR A 52 -25.847 -13.957 -18.680 1.00 75.30 C ATOM 743 O TYR A 52 -26.099 -14.165 -17.494 1.00 53.32 O ATOM 744 CB TYR A 52 -24.103 -12.526 -19.760 1.00 54.13 C ATOM 745 CG TYR A 52 -22.989 -12.348 -18.753 1.00 1.54 C ATOM 746 CD1 TYR A 52 -22.996 -13.043 -17.551 1.00 30.54 C ATOM 747 CD2 TYR A 52 -21.931 -11.484 -19.004 1.00 60.14 C ATOM 748 CE1 TYR A 52 -21.982 -12.883 -16.627 1.00 24.52 C ATOM 749 CE2 TYR A 52 -20.911 -11.318 -18.087 1.00 2.31 C ATOM 750 CZ TYR A 52 -20.942 -12.019 -16.899 1.00 72.22 C ATOM 751 OH TYR A 52 -19.928 -11.857 -15.982 1.00 34.20 O ATOM 0 H TYR A 52 -25.183 -11.964 -17.145 1.00 61.54 H new ATOM 0 HA TYR A 52 -26.227 -12.233 -19.883 1.00 43.53 H new ATOM 0 HB2 TYR A 52 -23.945 -13.458 -20.302 1.00 54.13 H new ATOM 0 HB3 TYR A 52 -24.052 -11.719 -20.491 1.00 54.13 H new ATOM 0 HD1 TYR A 52 -23.809 -13.721 -17.335 1.00 30.54 H new ATOM 0 HD2 TYR A 52 -21.905 -10.932 -19.932 1.00 60.14 H new ATOM 0 HE1 TYR A 52 -22.003 -13.431 -15.697 1.00 24.52 H new ATOM 0 HE2 TYR A 52 -20.094 -10.644 -18.299 1.00 2.31 H new ATOM 0 HH TYR A 52 -19.274 -11.215 -16.328 1.00 34.20 H new HETATM 760 N NH2 A 53 -25.853 -14.888 -19.623 1.00 61.14 N TER 763 NH2 A 53