USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 350 hydrogens (5 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 Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc=-0.000362 X(o=-0.00036,f=-0.02) USER MOD Single : A 13 HIS : no HD1:sc= -0.0195 X(o=-0.02,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.156 K(o=-0.16,f=-0.96) USER MOD Single : A 20 MET CE :methyl 154:sc= -0.175 (180deg=-0.738) USER MOD Single : A 23 GLN : amide:sc= -0.224 X(o=-0.22,f=-0.072) USER MOD Single : A 31 SER OG : rot 113:sc= 0.00378 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 HIS : no HE2:sc= -0.118 K(o=-0.12,f=-2.9!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.809 3.268 0.157 1.00 24.42 C HETATM 2 O ACE A 1 8.964 2.892 0.969 1.00 11.43 O HETATM 3 CH3 ACE A 1 9.510 3.386 -1.298 1.00 34.44 C HETATM 0 H1 ACE A 1 9.659 4.417 -1.618 1.00 34.44 H new HETATM 0 H2 ACE A 1 10.176 2.732 -1.861 1.00 34.44 H new HETATM 0 H3 ACE A 1 8.476 3.095 -1.482 1.00 34.44 H new ATOM 7 N SER A 2 11.050 3.597 0.504 1.00 72.54 N ATOM 8 CA SER A 2 11.500 3.530 1.889 1.00 14.31 C ATOM 9 C SER A 2 11.340 4.883 2.577 1.00 21.53 C ATOM 10 O SER A 2 11.144 4.956 3.791 1.00 42.14 O ATOM 11 CB SER A 2 12.961 3.082 1.952 1.00 1.42 C ATOM 12 OG SER A 2 13.075 1.795 2.534 1.00 44.23 O ATOM 0 H SER A 2 11.761 3.913 -0.156 1.00 72.54 H new ATOM 0 HA SER A 2 10.882 2.800 2.412 1.00 14.31 H new ATOM 0 HB2 SER A 2 13.384 3.069 0.948 1.00 1.42 H new ATOM 0 HB3 SER A 2 13.540 3.800 2.533 1.00 1.42 H new ATOM 0 HG SER A 2 14.018 1.531 2.561 1.00 44.23 H new ATOM 18 N LYS A 3 11.426 5.952 1.793 1.00 34.13 N ATOM 19 CA LYS A 3 11.290 7.303 2.324 1.00 11.11 C ATOM 20 C LYS A 3 9.841 7.598 2.699 1.00 71.35 C ATOM 21 O LYS A 3 9.572 8.334 3.648 1.00 12.25 O ATOM 22 CB LYS A 3 11.781 8.328 1.299 1.00 63.41 C ATOM 23 CG LYS A 3 12.907 9.209 1.811 1.00 11.24 C ATOM 24 CD LYS A 3 13.900 9.542 0.711 1.00 51.25 C ATOM 25 CE LYS A 3 15.092 8.597 0.731 1.00 52.44 C ATOM 26 NZ LYS A 3 16.202 9.087 -0.133 1.00 30.31 N ATOM 0 H LYS A 3 11.589 5.909 0.787 1.00 34.13 H new ATOM 0 HA LYS A 3 11.901 7.376 3.223 1.00 11.11 H new ATOM 0 HB2 LYS A 3 12.119 7.803 0.406 1.00 63.41 H new ATOM 0 HB3 LYS A 3 10.944 8.959 1.000 1.00 63.41 H new ATOM 0 HG2 LYS A 3 12.492 10.131 2.219 1.00 11.24 H new ATOM 0 HG3 LYS A 3 13.423 8.703 2.627 1.00 11.24 H new ATOM 0 HD2 LYS A 3 13.404 9.484 -0.258 1.00 51.25 H new ATOM 0 HD3 LYS A 3 14.246 10.569 0.831 1.00 51.25 H new ATOM 0 HE2 LYS A 3 15.450 8.486 1.754 1.00 52.44 H new ATOM 0 HE3 LYS A 3 14.778 7.609 0.394 1.00 52.44 H new ATOM 0 HZ1 LYS A 3 16.996 8.416 -0.093 1.00 30.31 H new ATOM 0 HZ2 LYS A 3 15.868 9.169 -1.114 1.00 30.31 H new ATOM 0 HZ3 LYS A 3 16.519 10.018 0.204 1.00 30.31 H new ATOM 40 N LEU A 4 8.911 7.018 1.948 1.00 61.52 N ATOM 41 CA LEU A 4 7.488 7.217 2.202 1.00 25.30 C ATOM 42 C LEU A 4 7.128 8.698 2.149 1.00 72.23 C ATOM 43 O LEU A 4 6.098 9.117 2.680 1.00 65.31 O ATOM 44 CB LEU A 4 7.108 6.636 3.565 1.00 13.11 C ATOM 45 CG LEU A 4 5.610 6.521 3.851 1.00 70.43 C ATOM 46 CD1 LEU A 4 5.168 5.066 3.803 1.00 40.30 C ATOM 47 CD2 LEU A 4 5.275 7.138 5.201 1.00 25.50 C ATOM 0 H LEU A 4 9.117 6.406 1.158 1.00 61.52 H new ATOM 0 HA LEU A 4 6.928 6.698 1.424 1.00 25.30 H new ATOM 0 HB2 LEU A 4 7.551 5.644 3.651 1.00 13.11 H new ATOM 0 HB3 LEU A 4 7.559 7.255 4.340 1.00 13.11 H new ATOM 0 HG LEU A 4 5.069 7.070 3.080 1.00 70.43 H new ATOM 0 HD11 LEU A 4 4.099 5.003 4.009 1.00 40.30 H new ATOM 0 HD12 LEU A 4 5.372 4.656 2.814 1.00 40.30 H new ATOM 0 HD13 LEU A 4 5.716 4.494 4.552 1.00 40.30 H new ATOM 0 HD21 LEU A 4 4.205 7.047 5.387 1.00 25.50 H new ATOM 0 HD22 LEU A 4 5.825 6.618 5.985 1.00 25.50 H new ATOM 0 HD23 LEU A 4 5.554 8.192 5.199 1.00 25.50 H new ATOM 59 N LEU A 5 7.980 9.486 1.503 1.00 61.22 N ATOM 60 CA LEU A 5 7.751 10.921 1.377 1.00 14.04 C ATOM 61 C LEU A 5 7.340 11.526 2.716 1.00 33.21 C ATOM 62 O LEU A 5 6.559 12.477 2.766 1.00 1.33 O ATOM 63 CB LEU A 5 6.672 11.195 0.328 1.00 15.13 C ATOM 64 CG LEU A 5 6.809 12.504 -0.450 1.00 0.22 C ATOM 65 CD1 LEU A 5 7.743 12.324 -1.636 1.00 44.41 C ATOM 66 CD2 LEU A 5 5.445 12.995 -0.912 1.00 41.45 C ATOM 0 H LEU A 5 8.836 9.155 1.058 1.00 61.22 H new ATOM 0 HA LEU A 5 8.684 11.387 1.060 1.00 14.04 H new ATOM 0 HB2 LEU A 5 6.669 10.371 -0.385 1.00 15.13 H new ATOM 0 HB3 LEU A 5 5.702 11.191 0.824 1.00 15.13 H new ATOM 0 HG LEU A 5 7.238 13.256 0.213 1.00 0.22 H new ATOM 0 HD11 LEU A 5 7.828 13.266 -2.178 1.00 44.41 H new ATOM 0 HD12 LEU A 5 8.727 12.019 -1.281 1.00 44.41 H new ATOM 0 HD13 LEU A 5 7.344 11.558 -2.301 1.00 44.41 H new ATOM 0 HD21 LEU A 5 5.562 13.928 -1.464 1.00 41.45 H new ATOM 0 HD22 LEU A 5 4.988 12.246 -1.558 1.00 41.45 H new ATOM 0 HD23 LEU A 5 4.806 13.164 -0.045 1.00 41.45 H new ATOM 78 N LEU A 6 7.872 10.969 3.799 1.00 55.33 N ATOM 79 CA LEU A 6 7.562 11.455 5.139 1.00 2.01 C ATOM 80 C LEU A 6 8.307 10.646 6.197 1.00 53.34 C ATOM 81 O LEU A 6 8.719 11.181 7.225 1.00 40.43 O ATOM 82 CB LEU A 6 6.056 11.384 5.394 1.00 55.25 C ATOM 83 CG LEU A 6 5.427 12.613 6.051 1.00 4.25 C ATOM 84 CD1 LEU A 6 6.155 12.959 7.341 1.00 30.45 C ATOM 85 CD2 LEU A 6 5.443 13.797 5.095 1.00 71.30 C ATOM 0 H LEU A 6 8.519 10.181 3.775 1.00 55.33 H new ATOM 0 HA LEU A 6 7.886 12.493 5.206 1.00 2.01 H new ATOM 0 HB2 LEU A 6 5.555 11.209 4.442 1.00 55.25 H new ATOM 0 HB3 LEU A 6 5.855 10.517 6.024 1.00 55.25 H new ATOM 0 HG LEU A 6 4.390 12.381 6.293 1.00 4.25 H new ATOM 0 HD11 LEU A 6 5.694 13.836 7.795 1.00 30.45 H new ATOM 0 HD12 LEU A 6 6.092 12.118 8.031 1.00 30.45 H new ATOM 0 HD13 LEU A 6 7.202 13.171 7.122 1.00 30.45 H new ATOM 0 HD21 LEU A 6 4.991 14.662 5.580 1.00 71.30 H new ATOM 0 HD22 LEU A 6 6.472 14.030 4.822 1.00 71.30 H new ATOM 0 HD23 LEU A 6 4.877 13.548 4.197 1.00 71.30 H new ATOM 97 N ASN A 7 8.477 9.354 5.935 1.00 14.31 N ATOM 98 CA ASN A 7 9.173 8.472 6.864 1.00 63.32 C ATOM 99 C ASN A 7 10.674 8.749 6.856 1.00 74.42 C ATOM 100 O ASN A 7 11.346 8.611 7.876 1.00 24.44 O ATOM 101 CB ASN A 7 8.911 7.008 6.503 1.00 45.13 C ATOM 102 CG ASN A 7 9.263 6.062 7.634 1.00 34.34 C ATOM 103 OD1 ASN A 7 8.736 6.178 8.741 1.00 24.33 O ATOM 104 ND2 ASN A 7 10.156 5.118 7.361 1.00 44.41 N ATOM 0 H ASN A 7 8.142 8.895 5.088 1.00 14.31 H new ATOM 0 HA ASN A 7 8.791 8.666 7.866 1.00 63.32 H new ATOM 0 HB2 ASN A 7 7.860 6.883 6.243 1.00 45.13 H new ATOM 0 HB3 ASN A 7 9.492 6.745 5.619 1.00 45.13 H new ATOM 0 HD21 ASN A 7 10.431 4.452 8.083 1.00 44.41 H new ATOM 0 HD22 ASN A 7 10.567 5.059 6.429 1.00 44.41 H new ATOM 111 N GLY A 8 11.191 9.141 5.696 1.00 44.03 N ATOM 112 CA GLY A 8 12.608 9.432 5.576 1.00 22.32 C ATOM 113 C GLY A 8 12.903 10.917 5.641 1.00 13.23 C ATOM 114 O GLY A 8 13.912 11.333 6.211 1.00 14.15 O ATOM 0 H GLY A 8 10.654 9.262 4.837 1.00 44.03 H new ATOM 0 HA2 GLY A 8 13.149 8.922 6.373 1.00 22.32 H new ATOM 0 HA3 GLY A 8 12.979 9.032 4.632 1.00 22.32 H new ATOM 118 N PHE A 9 12.021 11.720 5.054 1.00 21.14 N ATOM 119 CA PHE A 9 12.193 13.168 5.046 1.00 50.02 C ATOM 120 C PHE A 9 11.955 13.752 6.435 1.00 3.23 C ATOM 121 O PHE A 9 12.220 14.930 6.679 1.00 75.32 O ATOM 122 CB PHE A 9 11.236 13.810 4.040 1.00 51.54 C ATOM 123 CG PHE A 9 11.847 14.949 3.274 1.00 14.54 C ATOM 124 CD1 PHE A 9 12.899 14.729 2.401 1.00 62.03 C ATOM 125 CD2 PHE A 9 11.368 16.241 3.428 1.00 31.53 C ATOM 126 CE1 PHE A 9 13.463 15.776 1.696 1.00 24.50 C ATOM 127 CE2 PHE A 9 11.928 17.291 2.726 1.00 52.11 C ATOM 128 CZ PHE A 9 12.976 17.058 1.858 1.00 64.12 C ATOM 0 H PHE A 9 11.180 11.392 4.578 1.00 21.14 H new ATOM 0 HA PHE A 9 13.220 13.385 4.751 1.00 50.02 H new ATOM 0 HB2 PHE A 9 10.898 13.050 3.336 1.00 51.54 H new ATOM 0 HB3 PHE A 9 10.354 14.170 4.569 1.00 51.54 H new ATOM 0 HD1 PHE A 9 13.283 13.728 2.269 1.00 62.03 H new ATOM 0 HD2 PHE A 9 10.547 16.429 4.105 1.00 31.53 H new ATOM 0 HE1 PHE A 9 14.284 15.591 1.019 1.00 24.50 H new ATOM 0 HE2 PHE A 9 11.546 18.293 2.856 1.00 52.11 H new ATOM 0 HZ PHE A 9 13.414 17.877 1.307 1.00 64.12 H new ATOM 138 N ASP A 10 11.455 12.921 7.342 1.00 34.32 N ATOM 139 CA ASP A 10 11.181 13.353 8.708 1.00 42.22 C ATOM 140 C ASP A 10 12.472 13.456 9.514 1.00 22.30 C ATOM 141 O ASP A 10 12.626 14.349 10.347 1.00 44.33 O ATOM 142 CB ASP A 10 10.215 12.383 9.389 1.00 25.52 C ATOM 143 CG ASP A 10 10.180 12.562 10.894 1.00 21.02 C ATOM 144 OD1 ASP A 10 9.441 13.450 11.368 1.00 22.11 O ATOM 145 OD2 ASP A 10 10.892 11.815 11.598 1.00 11.11 O ATOM 0 H ASP A 10 11.231 11.943 7.156 1.00 34.32 H new ATOM 0 HA ASP A 10 10.721 14.340 8.665 1.00 42.22 H new ATOM 0 HB2 ASP A 10 9.213 12.529 8.985 1.00 25.52 H new ATOM 0 HB3 ASP A 10 10.507 11.359 9.154 1.00 25.52 H new ATOM 150 N ASP A 11 13.396 12.535 9.262 1.00 72.22 N ATOM 151 CA ASP A 11 14.674 12.521 9.964 1.00 12.20 C ATOM 152 C ASP A 11 15.608 13.594 9.414 1.00 52.54 C ATOM 153 O ASP A 11 16.269 14.305 10.171 1.00 62.30 O ATOM 154 CB ASP A 11 15.331 11.145 9.844 1.00 1.45 C ATOM 155 CG ASP A 11 15.255 10.353 11.135 1.00 5.50 C ATOM 156 OD1 ASP A 11 14.157 10.283 11.724 1.00 12.30 O ATOM 157 OD2 ASP A 11 16.295 9.805 11.557 1.00 63.44 O ATOM 0 H ASP A 11 13.284 11.788 8.576 1.00 72.22 H new ATOM 0 HA ASP A 11 14.485 12.734 11.016 1.00 12.20 H new ATOM 0 HB2 ASP A 11 14.846 10.582 9.047 1.00 1.45 H new ATOM 0 HB3 ASP A 11 16.375 11.268 9.557 1.00 1.45 H new ATOM 162 N VAL A 12 15.658 13.706 8.090 1.00 55.31 N ATOM 163 CA VAL A 12 16.510 14.693 7.438 1.00 63.45 C ATOM 164 C VAL A 12 16.095 16.111 7.811 1.00 53.23 C ATOM 165 O VAL A 12 16.903 17.039 7.765 1.00 62.10 O ATOM 166 CB VAL A 12 16.470 14.544 5.905 1.00 34.10 C ATOM 167 CG1 VAL A 12 15.132 15.019 5.358 1.00 43.04 C ATOM 168 CG2 VAL A 12 17.619 15.308 5.265 1.00 12.22 C ATOM 0 H VAL A 12 15.118 13.125 7.448 1.00 55.31 H new ATOM 0 HA VAL A 12 17.527 14.512 7.787 1.00 63.45 H new ATOM 0 HB VAL A 12 16.583 13.489 5.656 1.00 34.10 H new ATOM 0 HG11 VAL A 12 15.122 14.907 4.274 1.00 43.04 H new ATOM 0 HG12 VAL A 12 14.329 14.423 5.792 1.00 43.04 H new ATOM 0 HG13 VAL A 12 14.985 16.068 5.615 1.00 43.04 H new ATOM 0 HG21 VAL A 12 17.575 15.192 4.182 1.00 12.22 H new ATOM 0 HG22 VAL A 12 17.540 16.365 5.520 1.00 12.22 H new ATOM 0 HG23 VAL A 12 18.567 14.916 5.634 1.00 12.22 H new ATOM 178 N HIS A 13 14.828 16.273 8.181 1.00 63.12 N ATOM 179 CA HIS A 13 14.305 17.579 8.564 1.00 54.34 C ATOM 180 C HIS A 13 14.858 18.011 9.919 1.00 74.54 C ATOM 181 O HIS A 13 14.893 19.200 10.236 1.00 33.54 O ATOM 182 CB HIS A 13 12.777 17.546 8.611 1.00 73.04 C ATOM 183 CG HIS A 13 12.129 18.616 7.787 1.00 73.12 C ATOM 184 ND1 HIS A 13 11.225 19.520 8.304 1.00 51.02 N ATOM 185 CD2 HIS A 13 12.259 18.925 6.475 1.00 23.35 C ATOM 186 CE1 HIS A 13 10.826 20.337 7.346 1.00 43.53 C ATOM 187 NE2 HIS A 13 11.440 19.998 6.226 1.00 34.22 N ATOM 0 H HIS A 13 14.145 15.516 8.223 1.00 63.12 H new ATOM 0 HA HIS A 13 14.623 18.304 7.814 1.00 54.34 H new ATOM 0 HB2 HIS A 13 12.432 16.572 8.263 1.00 73.04 H new ATOM 0 HB3 HIS A 13 12.451 17.649 9.646 1.00 73.04 H new ATOM 0 HD2 HIS A 13 12.890 18.421 5.758 1.00 23.35 H new ATOM 0 HE1 HIS A 13 10.118 21.145 7.459 1.00 43.53 H new ATOM 0 HE2 HIS A 13 11.324 20.459 5.323 1.00 34.22 H new ATOM 195 N PHE A 14 15.288 17.037 10.714 1.00 60.43 N ATOM 196 CA PHE A 14 15.838 17.315 12.035 1.00 13.44 C ATOM 197 C PHE A 14 17.361 17.392 11.986 1.00 71.02 C ATOM 198 O PHE A 14 17.987 18.072 12.800 1.00 33.23 O ATOM 199 CB PHE A 14 15.402 16.237 13.030 1.00 41.31 C ATOM 200 CG PHE A 14 15.648 16.610 14.464 1.00 40.20 C ATOM 201 CD1 PHE A 14 15.247 17.843 14.952 1.00 51.55 C ATOM 202 CD2 PHE A 14 16.281 15.727 15.324 1.00 12.44 C ATOM 203 CE1 PHE A 14 15.471 18.190 16.271 1.00 63.42 C ATOM 204 CE2 PHE A 14 16.507 16.068 16.645 1.00 65.25 C ATOM 205 CZ PHE A 14 16.103 17.301 17.118 1.00 24.10 C ATOM 0 H PHE A 14 15.266 16.048 10.466 1.00 60.43 H new ATOM 0 HA PHE A 14 15.454 18.280 12.364 1.00 13.44 H new ATOM 0 HB2 PHE A 14 14.340 16.035 12.893 1.00 41.31 H new ATOM 0 HB3 PHE A 14 15.934 15.312 12.807 1.00 41.31 H new ATOM 0 HD1 PHE A 14 14.753 18.542 14.293 1.00 51.55 H new ATOM 0 HD2 PHE A 14 16.601 14.762 14.959 1.00 12.44 H new ATOM 0 HE1 PHE A 14 15.152 19.154 16.638 1.00 63.42 H new ATOM 0 HE2 PHE A 14 16.999 15.370 17.306 1.00 65.25 H new ATOM 0 HZ PHE A 14 16.281 17.570 18.149 1.00 24.10 H new ATOM 215 N LEU A 15 17.951 16.690 11.025 1.00 24.21 N ATOM 216 CA LEU A 15 19.402 16.677 10.868 1.00 33.22 C ATOM 217 C LEU A 15 19.914 18.045 10.429 1.00 22.24 C ATOM 218 O LEU A 15 21.007 18.462 10.812 1.00 35.11 O ATOM 219 CB LEU A 15 19.815 15.614 9.849 1.00 74.23 C ATOM 220 CG LEU A 15 19.975 14.192 10.389 1.00 44.41 C ATOM 221 CD1 LEU A 15 20.328 13.231 9.265 1.00 61.23 C ATOM 222 CD2 LEU A 15 21.036 14.153 11.479 1.00 2.02 C ATOM 0 H LEU A 15 17.448 16.123 10.343 1.00 24.21 H new ATOM 0 HA LEU A 15 19.845 16.436 11.834 1.00 33.22 H new ATOM 0 HB2 LEU A 15 19.073 15.597 9.051 1.00 74.23 H new ATOM 0 HB3 LEU A 15 20.760 15.919 9.399 1.00 74.23 H new ATOM 0 HG LEU A 15 19.025 13.879 10.822 1.00 44.41 H new ATOM 0 HD11 LEU A 15 20.438 12.224 9.668 1.00 61.23 H new ATOM 0 HD12 LEU A 15 19.535 13.238 8.518 1.00 61.23 H new ATOM 0 HD13 LEU A 15 21.265 13.541 8.802 1.00 61.23 H new ATOM 0 HD21 LEU A 15 21.137 13.134 11.852 1.00 2.02 H new ATOM 0 HD22 LEU A 15 21.990 14.486 11.070 1.00 2.02 H new ATOM 0 HD23 LEU A 15 20.742 14.811 12.297 1.00 2.02 H new ATOM 234 N GLY A 16 19.116 18.740 9.625 1.00 50.22 N ATOM 235 CA GLY A 16 19.505 20.055 9.149 1.00 61.21 C ATOM 236 C GLY A 16 19.636 21.063 10.273 1.00 25.13 C ATOM 237 O GLY A 16 20.552 21.886 10.275 1.00 70.25 O ATOM 0 H GLY A 16 18.207 18.416 9.295 1.00 50.22 H new ATOM 0 HA2 GLY A 16 20.455 19.980 8.620 1.00 61.21 H new ATOM 0 HA3 GLY A 16 18.767 20.411 8.430 1.00 61.21 H new ATOM 241 N SER A 17 18.718 21.000 11.232 1.00 3.43 N ATOM 242 CA SER A 17 18.732 21.919 12.365 1.00 63.20 C ATOM 243 C SER A 17 19.800 21.516 13.378 1.00 72.02 C ATOM 244 O SER A 17 20.423 22.367 14.011 1.00 52.12 O ATOM 245 CB SER A 17 17.359 21.951 13.040 1.00 45.05 C ATOM 246 OG SER A 17 16.952 23.282 13.304 1.00 4.41 O ATOM 0 H SER A 17 17.955 20.323 11.247 1.00 3.43 H new ATOM 0 HA SER A 17 18.968 22.915 11.991 1.00 63.20 H new ATOM 0 HB2 SER A 17 16.624 21.463 12.400 1.00 45.05 H new ATOM 0 HB3 SER A 17 17.395 21.387 13.972 1.00 45.05 H new ATOM 0 HG SER A 17 16.071 23.276 13.734 1.00 4.41 H new ATOM 252 N ASN A 18 20.005 20.211 13.525 1.00 53.03 N ATOM 253 CA ASN A 18 20.996 19.694 14.461 1.00 62.43 C ATOM 254 C ASN A 18 22.411 19.947 13.949 1.00 22.33 C ATOM 255 O ASN A 18 23.264 20.457 14.676 1.00 13.02 O ATOM 256 CB ASN A 18 20.783 18.195 14.685 1.00 43.21 C ATOM 257 CG ASN A 18 20.580 17.853 16.148 1.00 32.32 C ATOM 258 OD1 ASN A 18 21.080 18.545 17.035 1.00 41.24 O ATOM 259 ND2 ASN A 18 19.842 16.779 16.407 1.00 4.24 N ATOM 0 H ASN A 18 19.498 19.493 13.008 1.00 53.03 H new ATOM 0 HA ASN A 18 20.872 20.217 15.409 1.00 62.43 H new ATOM 0 HB2 ASN A 18 19.916 17.865 14.114 1.00 43.21 H new ATOM 0 HB3 ASN A 18 21.644 17.647 14.303 1.00 43.21 H new ATOM 0 HD21 ASN A 18 19.670 16.499 17.373 1.00 4.24 H new ATOM 0 HD22 ASN A 18 19.447 16.235 15.640 1.00 4.24 H new ATOM 266 N VAL A 19 22.654 19.587 12.693 1.00 73.51 N ATOM 267 CA VAL A 19 23.964 19.776 12.083 1.00 63.22 C ATOM 268 C VAL A 19 24.426 21.223 12.210 1.00 0.23 C ATOM 269 O VAL A 19 25.624 21.503 12.239 1.00 21.33 O ATOM 270 CB VAL A 19 23.953 19.381 10.594 1.00 54.51 C ATOM 271 CG1 VAL A 19 23.460 20.539 9.739 1.00 44.13 C ATOM 272 CG2 VAL A 19 25.337 18.932 10.151 1.00 32.34 C ATOM 0 H VAL A 19 21.960 19.162 12.078 1.00 73.51 H new ATOM 0 HA VAL A 19 24.658 19.128 12.618 1.00 63.22 H new ATOM 0 HB VAL A 19 23.266 18.545 10.463 1.00 54.51 H new ATOM 0 HG11 VAL A 19 23.459 20.242 8.690 1.00 44.13 H new ATOM 0 HG12 VAL A 19 22.448 20.809 10.041 1.00 44.13 H new ATOM 0 HG13 VAL A 19 24.120 21.396 9.873 1.00 44.13 H new ATOM 0 HG21 VAL A 19 25.310 18.657 9.097 1.00 32.34 H new ATOM 0 HG22 VAL A 19 26.047 19.746 10.296 1.00 32.34 H new ATOM 0 HG23 VAL A 19 25.647 18.071 10.743 1.00 32.34 H new ATOM 282 N MET A 20 23.467 22.140 12.287 1.00 72.15 N ATOM 283 CA MET A 20 23.775 23.560 12.413 1.00 64.41 C ATOM 284 C MET A 20 24.253 23.889 13.824 1.00 72.32 C ATOM 285 O MET A 20 25.162 24.697 14.008 1.00 51.24 O ATOM 286 CB MET A 20 22.547 24.403 12.068 1.00 54.11 C ATOM 287 CG MET A 20 22.784 25.900 12.188 1.00 34.25 C ATOM 288 SD MET A 20 21.248 26.842 12.270 1.00 23.20 S ATOM 289 CE MET A 20 20.612 26.315 13.859 1.00 1.34 C ATOM 0 H MET A 20 22.470 21.925 12.264 1.00 72.15 H new ATOM 0 HA MET A 20 24.576 23.796 11.713 1.00 64.41 H new ATOM 0 HB2 MET A 20 22.233 24.174 11.050 1.00 54.11 H new ATOM 0 HB3 MET A 20 21.725 24.120 12.726 1.00 54.11 H new ATOM 0 HG2 MET A 20 23.376 26.100 13.081 1.00 34.25 H new ATOM 0 HG3 MET A 20 23.370 26.241 11.334 1.00 34.25 H new ATOM 0 HE1 MET A 20 19.964 27.091 14.267 1.00 1.34 H new ATOM 0 HE2 MET A 20 20.042 25.394 13.736 1.00 1.34 H new ATOM 0 HE3 MET A 20 21.442 26.139 14.543 1.00 1.34 H new ATOM 299 N GLU A 21 23.633 23.257 14.816 1.00 63.01 N ATOM 300 CA GLU A 21 23.996 23.485 16.210 1.00 74.11 C ATOM 301 C GLU A 21 25.372 22.901 16.517 1.00 74.01 C ATOM 302 O GLU A 21 26.088 23.399 17.384 1.00 24.12 O ATOM 303 CB GLU A 21 22.949 22.868 17.140 1.00 74.25 C ATOM 304 CG GLU A 21 23.368 22.846 18.600 1.00 44.13 C ATOM 305 CD GLU A 21 23.565 24.237 19.171 1.00 71.11 C ATOM 306 OE1 GLU A 21 22.569 24.840 19.621 1.00 53.30 O ATOM 307 OE2 GLU A 21 24.716 24.722 19.168 1.00 60.41 O ATOM 0 H GLU A 21 22.878 22.584 14.681 1.00 63.01 H new ATOM 0 HA GLU A 21 24.032 24.561 16.378 1.00 74.11 H new ATOM 0 HB2 GLU A 21 22.018 23.427 17.047 1.00 74.25 H new ATOM 0 HB3 GLU A 21 22.742 21.848 16.815 1.00 74.25 H new ATOM 0 HG2 GLU A 21 22.611 22.322 19.183 1.00 44.13 H new ATOM 0 HG3 GLU A 21 24.295 22.282 18.700 1.00 44.13 H new ATOM 314 N GLU A 22 25.732 21.842 15.799 1.00 61.20 N ATOM 315 CA GLU A 22 27.021 21.189 15.996 1.00 42.32 C ATOM 316 C GLU A 22 28.135 21.964 15.297 1.00 23.43 C ATOM 317 O GLU A 22 29.277 21.977 15.756 1.00 21.32 O ATOM 318 CB GLU A 22 26.976 19.753 15.470 1.00 24.02 C ATOM 319 CG GLU A 22 25.631 19.075 15.667 1.00 61.44 C ATOM 320 CD GLU A 22 25.765 17.637 16.129 1.00 33.22 C ATOM 321 OE1 GLU A 22 26.331 17.414 17.219 1.00 22.14 O ATOM 322 OE2 GLU A 22 25.302 16.734 15.400 1.00 1.32 O ATOM 0 H GLU A 22 25.150 21.418 15.076 1.00 61.20 H new ATOM 0 HA GLU A 22 27.231 21.170 17.065 1.00 42.32 H new ATOM 0 HB2 GLU A 22 27.220 19.756 14.408 1.00 24.02 H new ATOM 0 HB3 GLU A 22 27.746 19.167 15.972 1.00 24.02 H new ATOM 0 HG2 GLU A 22 25.050 19.635 16.399 1.00 61.44 H new ATOM 0 HG3 GLU A 22 25.074 19.101 14.730 1.00 61.44 H new ATOM 329 N GLN A 23 27.794 22.607 14.185 1.00 33.44 N ATOM 330 CA GLN A 23 28.765 23.382 13.423 1.00 70.01 C ATOM 331 C GLN A 23 28.842 24.816 13.937 1.00 33.44 C ATOM 332 O GLN A 23 29.815 25.525 13.684 1.00 42.31 O ATOM 333 CB GLN A 23 28.398 23.379 11.938 1.00 43.52 C ATOM 334 CG GLN A 23 29.512 22.871 11.037 1.00 42.21 C ATOM 335 CD GLN A 23 29.055 22.656 9.608 1.00 53.13 C ATOM 336 OE1 GLN A 23 29.370 21.639 8.989 1.00 12.12 O ATOM 337 NE2 GLN A 23 28.307 23.615 9.075 1.00 74.03 N ATOM 0 H GLN A 23 26.853 22.606 13.792 1.00 33.44 H new ATOM 0 HA GLN A 23 29.743 22.918 13.550 1.00 70.01 H new ATOM 0 HB2 GLN A 23 27.513 22.759 11.792 1.00 43.52 H new ATOM 0 HB3 GLN A 23 28.131 24.392 11.636 1.00 43.52 H new ATOM 0 HG2 GLN A 23 30.336 23.584 11.047 1.00 42.21 H new ATOM 0 HG3 GLN A 23 29.897 21.933 11.436 1.00 42.21 H new ATOM 0 HE21 GLN A 23 28.070 24.441 9.624 1.00 74.03 H new ATOM 0 HE22 GLN A 23 27.970 23.525 8.117 1.00 74.03 H new ATOM 346 N ASP A 24 27.809 25.235 14.661 1.00 44.25 N ATOM 347 CA ASP A 24 27.760 26.585 15.212 1.00 70.54 C ATOM 348 C ASP A 24 28.469 26.647 16.561 1.00 33.41 C ATOM 349 O ASP A 24 28.977 27.695 16.960 1.00 44.34 O ATOM 350 CB ASP A 24 26.309 27.044 15.362 1.00 10.20 C ATOM 351 CG ASP A 24 26.202 28.509 15.736 1.00 54.52 C ATOM 352 OD1 ASP A 24 26.586 29.363 14.909 1.00 65.22 O ATOM 353 OD2 ASP A 24 25.732 28.803 16.855 1.00 40.12 O ATOM 0 H ASP A 24 26.995 24.660 14.880 1.00 44.25 H new ATOM 0 HA ASP A 24 28.275 27.253 14.521 1.00 70.54 H new ATOM 0 HB2 ASP A 24 25.778 26.871 14.426 1.00 10.20 H new ATOM 0 HB3 ASP A 24 25.817 26.440 16.124 1.00 10.20 H new ATOM 358 N LEU A 25 28.498 25.518 17.261 1.00 74.33 N ATOM 359 CA LEU A 25 29.143 25.443 18.567 1.00 42.42 C ATOM 360 C LEU A 25 30.638 25.178 18.421 1.00 61.00 C ATOM 361 O LEU A 25 31.422 25.473 19.323 1.00 11.13 O ATOM 362 CB LEU A 25 28.499 24.345 19.414 1.00 11.04 C ATOM 363 CG LEU A 25 29.062 22.936 19.227 1.00 20.35 C ATOM 364 CD1 LEU A 25 30.221 22.693 20.181 1.00 3.34 C ATOM 365 CD2 LEU A 25 27.972 21.894 19.434 1.00 1.12 C ATOM 0 H LEU A 25 28.082 24.642 16.946 1.00 74.33 H new ATOM 0 HA LEU A 25 29.010 26.403 19.066 1.00 42.42 H new ATOM 0 HB2 LEU A 25 28.599 24.618 20.464 1.00 11.04 H new ATOM 0 HB3 LEU A 25 27.432 24.321 19.191 1.00 11.04 H new ATOM 0 HG LEU A 25 29.433 22.847 18.206 1.00 20.35 H new ATOM 0 HD11 LEU A 25 30.609 21.685 20.033 1.00 3.34 H new ATOM 0 HD12 LEU A 25 31.011 23.418 19.986 1.00 3.34 H new ATOM 0 HD13 LEU A 25 29.875 22.802 21.209 1.00 3.34 H new ATOM 0 HD21 LEU A 25 28.391 20.897 19.297 1.00 1.12 H new ATOM 0 HD22 LEU A 25 27.570 21.983 20.443 1.00 1.12 H new ATOM 0 HD23 LEU A 25 27.173 22.054 18.710 1.00 1.12 H new ATOM 377 N ARG A 26 31.026 24.621 17.278 1.00 3.14 N ATOM 378 CA ARG A 26 32.427 24.317 17.014 1.00 44.11 C ATOM 379 C ARG A 26 33.104 25.468 16.275 1.00 14.44 C ATOM 380 O ARG A 26 34.293 25.727 16.463 1.00 34.52 O ATOM 381 CB ARG A 26 32.546 23.031 16.194 1.00 43.22 C ATOM 382 CG ARG A 26 32.190 23.209 14.727 1.00 42.21 C ATOM 383 CD ARG A 26 32.183 21.879 13.990 1.00 13.00 C ATOM 384 NE ARG A 26 32.062 22.054 12.545 1.00 11.42 N ATOM 385 CZ ARG A 26 32.324 21.096 11.664 1.00 22.41 C ATOM 386 NH1 ARG A 26 32.720 19.900 12.079 1.00 75.25 N ATOM 387 NH2 ARG A 26 32.191 21.332 10.365 1.00 33.12 N ATOM 0 H ARG A 26 30.390 24.371 16.521 1.00 3.14 H new ATOM 0 HA ARG A 26 32.929 24.178 17.972 1.00 44.11 H new ATOM 0 HB2 ARG A 26 33.567 22.656 16.269 1.00 43.22 H new ATOM 0 HB3 ARG A 26 31.895 22.272 16.628 1.00 43.22 H new ATOM 0 HG2 ARG A 26 31.209 23.677 14.644 1.00 42.21 H new ATOM 0 HG3 ARG A 26 32.906 23.883 14.257 1.00 42.21 H new ATOM 0 HD2 ARG A 26 33.101 21.336 14.214 1.00 13.00 H new ATOM 0 HD3 ARG A 26 31.356 21.269 14.352 1.00 13.00 H new ATOM 0 HE ARG A 26 31.759 22.962 12.193 1.00 11.42 H new ATOM 0 HH11 ARG A 26 32.824 19.715 13.077 1.00 75.25 H new ATOM 0 HH12 ARG A 26 32.921 19.165 11.400 1.00 75.25 H new ATOM 0 HH21 ARG A 26 31.887 22.251 10.042 1.00 33.12 H new ATOM 0 HH22 ARG A 26 32.393 20.595 9.689 1.00 33.12 H new ATOM 401 N ASP A 27 32.338 26.156 15.435 1.00 1.01 N ATOM 402 CA ASP A 27 32.863 27.280 14.668 1.00 14.24 C ATOM 403 C ASP A 27 33.349 28.390 15.595 1.00 12.20 C ATOM 404 O ASP A 27 34.308 29.097 15.283 1.00 21.52 O ATOM 405 CB ASP A 27 31.792 27.823 13.721 1.00 73.54 C ATOM 406 CG ASP A 27 32.308 28.949 12.847 1.00 2.14 C ATOM 407 OD1 ASP A 27 33.311 28.735 12.135 1.00 4.14 O ATOM 408 OD2 ASP A 27 31.710 30.045 12.877 1.00 52.13 O ATOM 0 H ASP A 27 31.352 25.955 15.268 1.00 1.01 H new ATOM 0 HA ASP A 27 33.710 26.924 14.081 1.00 14.24 H new ATOM 0 HB2 ASP A 27 31.427 27.014 13.088 1.00 73.54 H new ATOM 0 HB3 ASP A 27 30.943 28.180 14.304 1.00 73.54 H new ATOM 413 N ILE A 28 32.680 28.539 16.734 1.00 63.43 N ATOM 414 CA ILE A 28 33.045 29.563 17.705 1.00 74.41 C ATOM 415 C ILE A 28 34.512 29.445 18.104 1.00 73.21 C ATOM 416 O ILE A 28 35.138 30.425 18.503 1.00 0.50 O ATOM 417 CB ILE A 28 32.171 29.474 18.971 1.00 44.25 C ATOM 418 CG1 ILE A 28 30.695 29.653 18.611 1.00 11.34 C ATOM 419 CG2 ILE A 28 32.605 30.519 19.987 1.00 4.24 C ATOM 420 CD1 ILE A 28 29.752 28.943 19.558 1.00 44.31 C ATOM 0 H ILE A 28 31.883 27.964 17.007 1.00 63.43 H new ATOM 0 HA ILE A 28 32.879 30.527 17.225 1.00 74.41 H new ATOM 0 HB ILE A 28 32.300 28.487 19.416 1.00 44.25 H new ATOM 0 HG12 ILE A 28 30.457 30.717 18.604 1.00 11.34 H new ATOM 0 HG13 ILE A 28 30.528 29.283 17.599 1.00 11.34 H new ATOM 0 HG21 ILE A 28 31.979 30.444 20.876 1.00 4.24 H new ATOM 0 HG22 ILE A 28 33.646 30.349 20.261 1.00 4.24 H new ATOM 0 HG23 ILE A 28 32.502 31.513 19.553 1.00 4.24 H new ATOM 0 HD11 ILE A 28 28.723 29.113 19.242 1.00 44.31 H new ATOM 0 HD12 ILE A 28 29.963 27.874 19.547 1.00 44.31 H new ATOM 0 HD13 ILE A 28 29.890 29.330 20.568 1.00 44.31 H new ATOM 432 N GLY A 29 35.055 28.236 17.991 1.00 10.32 N ATOM 433 CA GLY A 29 36.445 28.012 18.342 1.00 2.32 C ATOM 434 C GLY A 29 37.297 27.659 17.139 1.00 21.34 C ATOM 435 O GLY A 29 38.464 27.294 17.283 1.00 5.01 O ATOM 0 H GLY A 29 34.557 27.409 17.663 1.00 10.32 H new ATOM 0 HA2 GLY A 29 36.846 28.908 18.817 1.00 2.32 H new ATOM 0 HA3 GLY A 29 36.506 27.208 19.075 1.00 2.32 H new ATOM 439 N ILE A 30 36.713 27.765 15.951 1.00 71.22 N ATOM 440 CA ILE A 30 37.427 27.453 14.719 1.00 75.22 C ATOM 441 C ILE A 30 37.555 28.686 13.831 1.00 60.45 C ATOM 442 O ILE A 30 38.411 28.741 12.948 1.00 70.23 O ATOM 443 CB ILE A 30 36.722 26.335 13.928 1.00 53.14 C ATOM 444 CG1 ILE A 30 36.622 25.065 14.775 1.00 12.34 C ATOM 445 CG2 ILE A 30 37.465 26.055 12.630 1.00 1.01 C ATOM 446 CD1 ILE A 30 35.498 24.145 14.355 1.00 75.13 C ATOM 0 H ILE A 30 35.747 28.064 15.815 1.00 71.22 H new ATOM 0 HA ILE A 30 38.421 27.111 15.008 1.00 75.22 H new ATOM 0 HB ILE A 30 35.713 26.665 13.683 1.00 53.14 H new ATOM 0 HG12 ILE A 30 37.566 24.523 14.715 1.00 12.34 H new ATOM 0 HG13 ILE A 30 36.481 25.345 15.819 1.00 12.34 H new ATOM 0 HG21 ILE A 30 36.955 25.263 12.082 1.00 1.01 H new ATOM 0 HG22 ILE A 30 37.489 26.959 12.022 1.00 1.01 H new ATOM 0 HG23 ILE A 30 38.485 25.742 12.855 1.00 1.01 H new ATOM 0 HD11 ILE A 30 35.488 23.266 14.999 1.00 75.13 H new ATOM 0 HD12 ILE A 30 34.547 24.670 14.442 1.00 75.13 H new ATOM 0 HD13 ILE A 30 35.648 23.835 13.321 1.00 75.13 H new ATOM 458 N SER A 31 36.699 29.674 14.072 1.00 64.22 N ATOM 459 CA SER A 31 36.716 30.906 13.293 1.00 54.25 C ATOM 460 C SER A 31 37.275 32.062 14.116 1.00 14.51 C ATOM 461 O SER A 31 37.362 33.194 13.639 1.00 61.14 O ATOM 462 CB SER A 31 35.305 31.246 12.807 1.00 1.10 C ATOM 463 OG SER A 31 35.220 31.171 11.394 1.00 20.15 O ATOM 0 H SER A 31 35.985 29.645 14.800 1.00 64.22 H new ATOM 0 HA SER A 31 37.363 30.752 12.430 1.00 54.25 H new ATOM 0 HB2 SER A 31 34.587 30.558 13.255 1.00 1.10 H new ATOM 0 HB3 SER A 31 35.035 32.249 13.138 1.00 1.10 H new ATOM 0 HG SER A 31 34.632 30.429 11.141 1.00 20.15 H new ATOM 469 N ASP A 32 37.651 31.769 15.356 1.00 44.32 N ATOM 470 CA ASP A 32 38.203 32.783 16.247 1.00 2.11 C ATOM 471 C ASP A 32 39.339 33.543 15.569 1.00 54.23 C ATOM 472 O ASP A 32 39.988 33.046 14.649 1.00 45.23 O ATOM 473 CB ASP A 32 38.706 32.138 17.539 1.00 33.44 C ATOM 474 CG ASP A 32 37.914 32.581 18.754 1.00 4.50 C ATOM 475 OD1 ASP A 32 36.676 32.693 18.646 1.00 55.40 O ATOM 476 OD2 ASP A 32 38.534 32.818 19.812 1.00 21.24 O ATOM 0 H ASP A 32 37.584 30.838 15.767 1.00 44.32 H new ATOM 0 HA ASP A 32 37.409 33.490 16.487 1.00 2.11 H new ATOM 0 HB2 ASP A 32 38.648 31.053 17.447 1.00 33.44 H new ATOM 0 HB3 ASP A 32 39.757 32.390 17.682 1.00 33.44 H new ATOM 481 N PRO A 33 39.584 34.778 16.031 1.00 13.23 N ATOM 482 CA PRO A 33 40.640 35.634 15.483 1.00 25.51 C ATOM 483 C PRO A 33 42.036 35.122 15.825 1.00 12.42 C ATOM 484 O PRO A 33 42.909 35.051 14.961 1.00 50.11 O ATOM 485 CB PRO A 33 40.387 36.985 16.155 1.00 53.43 C ATOM 486 CG PRO A 33 39.680 36.652 17.423 1.00 72.41 C ATOM 487 CD PRO A 33 38.849 35.434 17.126 1.00 55.35 C ATOM 0 HA PRO A 33 40.609 35.672 14.394 1.00 25.51 H new ATOM 0 HB2 PRO A 33 41.321 37.511 16.349 1.00 53.43 H new ATOM 0 HB3 PRO A 33 39.781 37.634 15.523 1.00 53.43 H new ATOM 0 HG2 PRO A 33 40.390 36.454 18.225 1.00 72.41 H new ATOM 0 HG3 PRO A 33 39.053 37.482 17.750 1.00 72.41 H new ATOM 0 HD2 PRO A 33 38.762 34.785 17.997 1.00 55.35 H new ATOM 0 HD3 PRO A 33 37.836 35.702 16.826 1.00 55.35 H new ATOM 495 N GLN A 34 42.238 34.768 17.090 1.00 35.21 N ATOM 496 CA GLN A 34 43.528 34.263 17.545 1.00 13.41 C ATOM 497 C GLN A 34 43.996 33.103 16.674 1.00 64.32 C ATOM 498 O GLN A 34 45.196 32.859 16.539 1.00 40.35 O ATOM 499 CB GLN A 34 43.438 33.817 19.005 1.00 22.34 C ATOM 500 CG GLN A 34 43.313 34.970 19.988 1.00 73.12 C ATOM 501 CD GLN A 34 43.712 34.582 21.398 1.00 64.34 C ATOM 502 OE1 GLN A 34 42.966 33.901 22.102 1.00 52.32 O ATOM 503 NE2 GLN A 34 44.896 35.013 21.818 1.00 51.23 N ATOM 0 H GLN A 34 41.525 34.822 17.818 1.00 35.21 H new ATOM 0 HA GLN A 34 44.256 35.070 17.464 1.00 13.41 H new ATOM 0 HB2 GLN A 34 42.579 33.156 19.122 1.00 22.34 H new ATOM 0 HB3 GLN A 34 44.325 33.234 19.253 1.00 22.34 H new ATOM 0 HG2 GLN A 34 43.938 35.798 19.653 1.00 73.12 H new ATOM 0 HG3 GLN A 34 42.284 35.329 19.992 1.00 73.12 H new ATOM 0 HE21 GLN A 34 45.482 35.575 21.201 1.00 51.23 H new ATOM 0 HE22 GLN A 34 45.219 34.782 22.757 1.00 51.23 H new ATOM 512 N HIS A 35 43.043 32.389 16.085 1.00 75.44 N ATOM 513 CA HIS A 35 43.358 31.253 15.226 1.00 61.24 C ATOM 514 C HIS A 35 44.373 31.646 14.157 1.00 63.34 C ATOM 515 O HIS A 35 45.270 30.871 13.824 1.00 71.53 O ATOM 516 CB HIS A 35 42.087 30.717 14.566 1.00 62.40 C ATOM 517 CG HIS A 35 42.009 29.221 14.543 1.00 3.13 C ATOM 518 ND1 HIS A 35 40.842 28.532 14.292 1.00 53.03 N ATOM 519 CD2 HIS A 35 42.964 28.282 14.741 1.00 74.20 C ATOM 520 CE1 HIS A 35 41.081 27.234 14.337 1.00 32.44 C ATOM 521 NE2 HIS A 35 42.361 27.055 14.608 1.00 62.01 N ATOM 0 H HIS A 35 42.046 32.577 16.187 1.00 75.44 H new ATOM 0 HA HIS A 35 43.794 30.470 15.846 1.00 61.24 H new ATOM 0 HB2 HIS A 35 41.219 31.110 15.096 1.00 62.40 H new ATOM 0 HB3 HIS A 35 42.033 31.091 13.544 1.00 62.40 H new ATOM 0 HD1 HIS A 35 39.935 28.958 14.101 1.00 53.03 H new ATOM 0 HD2 HIS A 35 44.005 28.464 14.962 1.00 74.20 H new ATOM 0 HE1 HIS A 35 40.353 26.452 14.179 1.00 32.44 H new ATOM 529 N ARG A 36 44.225 32.853 13.622 1.00 3.53 N ATOM 530 CA ARG A 36 45.128 33.348 12.590 1.00 60.13 C ATOM 531 C ARG A 36 46.561 33.421 13.110 1.00 53.33 C ATOM 532 O ARG A 36 47.515 33.231 12.356 1.00 25.32 O ATOM 533 CB ARG A 36 44.678 34.728 12.107 1.00 10.12 C ATOM 534 CG ARG A 36 44.978 35.846 13.093 1.00 74.50 C ATOM 535 CD ARG A 36 46.314 36.507 12.796 1.00 24.20 C ATOM 536 NE ARG A 36 46.177 37.625 11.867 1.00 64.04 N ATOM 537 CZ ARG A 36 47.210 38.261 11.324 1.00 21.52 C ATOM 538 NH1 ARG A 36 48.449 37.890 11.617 1.00 71.33 N ATOM 539 NH2 ARG A 36 47.005 39.269 10.487 1.00 55.12 N ATOM 0 H ARG A 36 43.488 33.507 13.886 1.00 3.53 H new ATOM 0 HA ARG A 36 45.099 32.651 11.753 1.00 60.13 H new ATOM 0 HB2 ARG A 36 45.168 34.950 11.159 1.00 10.12 H new ATOM 0 HB3 ARG A 36 43.606 34.704 11.913 1.00 10.12 H new ATOM 0 HG2 ARG A 36 44.184 36.592 13.051 1.00 74.50 H new ATOM 0 HG3 ARG A 36 44.986 35.446 14.107 1.00 74.50 H new ATOM 0 HD2 ARG A 36 46.758 36.861 13.726 1.00 24.20 H new ATOM 0 HD3 ARG A 36 46.998 35.769 12.377 1.00 24.20 H new ATOM 0 HE ARG A 36 45.237 37.935 11.621 1.00 64.04 H new ATOM 0 HH11 ARG A 36 48.611 37.115 12.260 1.00 71.33 H new ATOM 0 HH12 ARG A 36 49.240 38.380 11.199 1.00 71.33 H new ATOM 0 HH21 ARG A 36 46.053 39.557 10.259 1.00 55.12 H new ATOM 0 HH22 ARG A 36 47.799 39.756 10.071 1.00 55.12 H new ATOM 553 N ARG A 37 46.702 33.699 14.402 1.00 43.14 N ATOM 554 CA ARG A 37 48.018 33.799 15.022 1.00 50.33 C ATOM 555 C ARG A 37 48.613 32.415 15.262 1.00 73.21 C ATOM 556 O ARG A 37 49.827 32.226 15.182 1.00 52.01 O ATOM 557 CB ARG A 37 47.925 34.563 16.344 1.00 21.32 C ATOM 558 CG ARG A 37 47.430 35.991 16.189 1.00 1.43 C ATOM 559 CD ARG A 37 47.607 36.785 17.474 1.00 23.25 C ATOM 560 NE ARG A 37 46.441 37.611 17.773 1.00 74.01 N ATOM 561 CZ ARG A 37 46.179 38.761 17.162 1.00 1.33 C ATOM 562 NH1 ARG A 37 46.997 39.219 16.225 1.00 61.14 N ATOM 563 NH2 ARG A 37 45.097 39.456 17.489 1.00 11.31 N ATOM 0 H ARG A 37 45.922 33.859 15.039 1.00 43.14 H new ATOM 0 HA ARG A 37 48.673 34.343 14.341 1.00 50.33 H new ATOM 0 HB2 ARG A 37 47.256 34.027 17.017 1.00 21.32 H new ATOM 0 HB3 ARG A 37 48.908 34.577 16.815 1.00 21.32 H new ATOM 0 HG2 ARG A 37 47.973 36.480 15.380 1.00 1.43 H new ATOM 0 HG3 ARG A 37 46.377 35.984 15.907 1.00 1.43 H new ATOM 0 HD2 ARG A 37 47.787 36.099 18.302 1.00 23.25 H new ATOM 0 HD3 ARG A 37 48.489 37.420 17.389 1.00 23.25 H new ATOM 0 HE ARG A 37 45.792 37.287 18.490 1.00 74.01 H new ATOM 0 HH11 ARG A 37 47.830 38.688 15.971 1.00 61.14 H new ATOM 0 HH12 ARG A 37 46.793 40.102 15.757 1.00 61.14 H new ATOM 0 HH21 ARG A 37 44.466 39.107 18.210 1.00 11.31 H new ATOM 0 HH22 ARG A 37 44.897 40.339 17.019 1.00 11.31 H new ATOM 577 N LYS A 38 47.750 31.449 15.557 1.00 35.14 N ATOM 578 CA LYS A 38 48.188 30.081 15.809 1.00 54.12 C ATOM 579 C LYS A 38 48.417 29.334 14.499 1.00 21.21 C ATOM 580 O LYS A 38 49.165 28.356 14.453 1.00 1.20 O ATOM 581 CB LYS A 38 47.152 29.340 16.657 1.00 75.44 C ATOM 582 CG LYS A 38 47.631 29.022 18.062 1.00 31.15 C ATOM 583 CD LYS A 38 46.899 29.853 19.102 1.00 14.15 C ATOM 584 CE LYS A 38 47.671 31.116 19.452 1.00 65.30 C ATOM 585 NZ LYS A 38 47.117 31.789 20.659 1.00 52.44 N ATOM 0 H LYS A 38 46.742 31.588 15.628 1.00 35.14 H new ATOM 0 HA LYS A 38 49.131 30.122 16.353 1.00 54.12 H new ATOM 0 HB2 LYS A 38 46.247 29.944 16.719 1.00 75.44 H new ATOM 0 HB3 LYS A 38 46.882 28.411 16.155 1.00 75.44 H new ATOM 0 HG2 LYS A 38 47.478 27.963 18.268 1.00 31.15 H new ATOM 0 HG3 LYS A 38 48.702 29.210 18.133 1.00 31.15 H new ATOM 0 HD2 LYS A 38 45.912 30.121 18.725 1.00 14.15 H new ATOM 0 HD3 LYS A 38 46.746 29.258 20.002 1.00 14.15 H new ATOM 0 HE2 LYS A 38 48.718 30.866 19.624 1.00 65.30 H new ATOM 0 HE3 LYS A 38 47.643 31.804 18.607 1.00 65.30 H new ATOM 0 HZ1 LYS A 38 47.671 32.645 20.864 1.00 52.44 H new ATOM 0 HZ2 LYS A 38 46.126 32.051 20.486 1.00 52.44 H new ATOM 0 HZ3 LYS A 38 47.167 31.141 21.471 1.00 52.44 H new ATOM 599 N LEU A 39 47.771 29.800 13.436 1.00 12.12 N ATOM 600 CA LEU A 39 47.906 29.177 12.124 1.00 32.53 C ATOM 601 C LEU A 39 49.061 29.795 11.344 1.00 41.13 C ATOM 602 O LEU A 39 49.603 29.180 10.424 1.00 22.05 O ATOM 603 CB LEU A 39 46.605 29.321 11.333 1.00 50.43 C ATOM 604 CG LEU A 39 46.186 28.108 10.502 1.00 44.15 C ATOM 605 CD1 LEU A 39 47.233 27.801 9.442 1.00 73.54 C ATOM 606 CD2 LEU A 39 45.962 26.899 11.398 1.00 15.32 C ATOM 0 H LEU A 39 47.148 30.608 13.457 1.00 12.12 H new ATOM 0 HA LEU A 39 48.118 28.118 12.272 1.00 32.53 H new ATOM 0 HB2 LEU A 39 45.802 29.552 12.033 1.00 50.43 H new ATOM 0 HB3 LEU A 39 46.702 30.177 10.666 1.00 50.43 H new ATOM 0 HG LEU A 39 45.247 28.342 10.000 1.00 44.15 H new ATOM 0 HD11 LEU A 39 46.918 26.935 8.860 1.00 73.54 H new ATOM 0 HD12 LEU A 39 47.345 28.661 8.781 1.00 73.54 H new ATOM 0 HD13 LEU A 39 48.187 27.587 9.924 1.00 73.54 H new ATOM 0 HD21 LEU A 39 45.664 26.045 10.789 1.00 15.32 H new ATOM 0 HD22 LEU A 39 46.885 26.663 11.928 1.00 15.32 H new ATOM 0 HD23 LEU A 39 45.176 27.122 12.120 1.00 15.32 H new ATOM 618 N LEU A 40 49.435 31.014 11.717 1.00 53.12 N ATOM 619 CA LEU A 40 50.528 31.716 11.053 1.00 31.12 C ATOM 620 C LEU A 40 51.879 31.196 11.533 1.00 44.21 C ATOM 621 O LEU A 40 52.823 31.080 10.751 1.00 13.13 O ATOM 622 CB LEU A 40 50.426 33.220 11.312 1.00 1.11 C ATOM 623 CG LEU A 40 51.604 34.066 10.827 1.00 21.11 C ATOM 624 CD1 LEU A 40 51.124 35.431 10.360 1.00 43.30 C ATOM 625 CD2 LEU A 40 52.645 34.212 11.928 1.00 54.02 C ATOM 0 H LEU A 40 48.997 31.537 12.476 1.00 53.12 H new ATOM 0 HA LEU A 40 50.448 31.532 9.982 1.00 31.12 H new ATOM 0 HB2 LEU A 40 49.518 33.590 10.835 1.00 1.11 H new ATOM 0 HB3 LEU A 40 50.309 33.377 12.384 1.00 1.11 H new ATOM 0 HG LEU A 40 52.068 33.558 9.981 1.00 21.11 H new ATOM 0 HD11 LEU A 40 51.976 36.019 10.019 1.00 43.30 H new ATOM 0 HD12 LEU A 40 50.417 35.307 9.540 1.00 43.30 H new ATOM 0 HD13 LEU A 40 50.635 35.947 11.186 1.00 43.30 H new ATOM 0 HD21 LEU A 40 53.476 34.817 11.565 1.00 54.02 H new ATOM 0 HD22 LEU A 40 52.194 34.697 12.793 1.00 54.02 H new ATOM 0 HD23 LEU A 40 53.012 33.226 12.215 1.00 54.02 H new ATOM 637 N GLN A 41 51.964 30.883 12.822 1.00 54.31 N ATOM 638 CA GLN A 41 53.199 30.374 13.405 1.00 44.22 C ATOM 639 C GLN A 41 53.421 28.915 13.021 1.00 23.24 C ATOM 640 O GLN A 41 54.554 28.433 13.004 1.00 75.03 O ATOM 641 CB GLN A 41 53.165 30.514 14.928 1.00 45.44 C ATOM 642 CG GLN A 41 54.156 31.534 15.467 1.00 72.20 C ATOM 643 CD GLN A 41 54.079 31.681 16.974 1.00 43.01 C ATOM 644 OE1 GLN A 41 53.029 31.463 17.578 1.00 53.00 O ATOM 645 NE2 GLN A 41 55.195 32.053 17.590 1.00 64.30 N ATOM 0 H GLN A 41 51.192 30.973 13.482 1.00 54.31 H new ATOM 0 HA GLN A 41 54.027 30.964 13.012 1.00 44.22 H new ATOM 0 HB2 GLN A 41 52.159 30.799 15.236 1.00 45.44 H new ATOM 0 HB3 GLN A 41 53.374 29.544 15.379 1.00 45.44 H new ATOM 0 HG2 GLN A 41 55.166 31.237 15.186 1.00 72.20 H new ATOM 0 HG3 GLN A 41 53.966 32.501 15.001 1.00 72.20 H new ATOM 0 HE21 GLN A 41 56.043 32.223 17.050 1.00 64.30 H new ATOM 0 HE22 GLN A 41 55.204 32.168 18.603 1.00 64.30 H new ATOM 654 N ALA A 42 52.333 28.216 12.716 1.00 52.44 N ATOM 655 CA ALA A 42 52.409 26.813 12.331 1.00 30.50 C ATOM 656 C ALA A 42 52.677 26.666 10.837 1.00 51.30 C ATOM 657 O ALA A 42 53.548 25.901 10.425 1.00 30.10 O ATOM 658 CB ALA A 42 51.125 26.091 12.712 1.00 30.50 C ATOM 0 H ALA A 42 51.388 28.599 12.728 1.00 52.44 H new ATOM 0 HA ALA A 42 53.242 26.360 12.869 1.00 30.50 H new ATOM 0 HB1 ALA A 42 51.196 25.044 12.418 1.00 30.50 H new ATOM 0 HB2 ALA A 42 50.977 26.157 13.790 1.00 30.50 H new ATOM 0 HB3 ALA A 42 50.281 26.555 12.201 1.00 30.50 H new ATOM 664 N ALA A 43 51.922 27.405 10.030 1.00 20.21 N ATOM 665 CA ALA A 43 52.079 27.358 8.582 1.00 64.12 C ATOM 666 C ALA A 43 53.436 27.910 8.159 1.00 44.21 C ATOM 667 O ALA A 43 53.940 27.589 7.082 1.00 34.02 O ATOM 668 CB ALA A 43 50.958 28.131 7.904 1.00 41.32 C ATOM 0 H ALA A 43 51.196 28.043 10.355 1.00 20.21 H new ATOM 0 HA ALA A 43 52.027 26.315 8.269 1.00 64.12 H new ATOM 0 HB1 ALA A 43 51.088 28.087 6.823 1.00 41.32 H new ATOM 0 HB2 ALA A 43 49.998 27.690 8.172 1.00 41.32 H new ATOM 0 HB3 ALA A 43 50.983 29.171 8.231 1.00 41.32 H new ATOM 674 N ARG A 44 54.023 28.743 9.012 1.00 24.35 N ATOM 675 CA ARG A 44 55.322 29.341 8.726 1.00 55.13 C ATOM 676 C ARG A 44 56.446 28.333 8.947 1.00 54.12 C ATOM 677 O ARG A 44 57.500 28.461 8.327 1.00 50.35 O ATOM 678 CB ARG A 44 55.545 30.572 9.606 1.00 23.23 C ATOM 679 CG ARG A 44 56.988 31.049 9.631 1.00 42.03 C ATOM 680 CD ARG A 44 57.072 32.565 9.722 1.00 63.44 C ATOM 681 NE ARG A 44 57.344 33.177 8.424 1.00 65.52 N ATOM 682 CZ ARG A 44 57.789 34.420 8.276 1.00 33.31 C ATOM 683 NH1 ARG A 44 58.010 35.179 9.340 1.00 21.12 N ATOM 684 NH2 ARG A 44 58.013 34.905 7.062 1.00 51.52 N ATOM 0 H ARG A 44 53.620 29.019 9.907 1.00 24.35 H new ATOM 0 HA ARG A 44 55.331 29.645 7.679 1.00 55.13 H new ATOM 0 HB2 ARG A 44 54.909 31.383 9.250 1.00 23.23 H new ATOM 0 HB3 ARG A 44 55.229 30.343 10.624 1.00 23.23 H new ATOM 0 HG2 ARG A 44 57.505 30.603 10.481 1.00 42.03 H new ATOM 0 HG3 ARG A 44 57.501 30.708 8.731 1.00 42.03 H new ATOM 0 HD2 ARG A 44 56.135 32.957 10.118 1.00 63.44 H new ATOM 0 HD3 ARG A 44 57.857 32.843 10.425 1.00 63.44 H new ATOM 0 HE ARG A 44 57.183 32.619 7.585 1.00 65.52 H new ATOM 0 HH11 ARG A 44 57.838 34.809 10.275 1.00 21.12 H new ATOM 0 HH12 ARG A 44 58.352 36.133 9.224 1.00 21.12 H new ATOM 0 HH21 ARG A 44 57.844 34.324 6.241 1.00 51.52 H new ATOM 0 HH22 ARG A 44 58.355 35.859 6.949 1.00 51.52 H new HETATM 698 N NH2 A 45 56.199 27.364 9.816 1.00 23.12 N TER 701 NH2 A 45