USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=4 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=-0.00555 X(o=-0.0056,f=-0.12) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.439 X(o=-0.44,f=-0.059) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 HIS : no HE2:sc= -0.145 K(o=-0.15,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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 7.005 8.779 -3.185 1.00 64.13 C HETATM 2 O ACE A 1 6.102 9.545 -3.521 1.00 63.24 O HETATM 3 CH3 ACE A 1 8.368 8.853 -3.785 1.00 34.32 C HETATM 0 H1 ACE A 1 9.100 9.050 -3.002 1.00 34.32 H new HETATM 0 H2 ACE A 1 8.603 7.907 -4.272 1.00 34.32 H new HETATM 0 H3 ACE A 1 8.399 9.657 -4.520 1.00 34.32 H new ATOM 7 N SER A 2 6.846 7.830 -2.269 1.00 33.25 N ATOM 8 CA SER A 2 5.570 7.627 -1.592 1.00 52.23 C ATOM 9 C SER A 2 5.600 8.220 -0.187 1.00 13.21 C ATOM 10 O SER A 2 6.604 8.791 0.238 1.00 4.00 O ATOM 11 CB SER A 2 5.237 6.136 -1.522 1.00 21.42 C ATOM 12 OG SER A 2 5.673 5.460 -2.689 1.00 13.21 O ATOM 0 H SER A 2 7.584 7.189 -1.978 1.00 33.25 H new ATOM 0 HA SER A 2 4.797 8.138 -2.166 1.00 52.23 H new ATOM 0 HB2 SER A 2 5.710 5.695 -0.645 1.00 21.42 H new ATOM 0 HB3 SER A 2 4.161 6.006 -1.403 1.00 21.42 H new ATOM 0 HG SER A 2 5.450 4.508 -2.618 1.00 13.21 H new ATOM 18 N LYS A 3 4.490 8.081 0.531 1.00 63.21 N ATOM 19 CA LYS A 3 4.387 8.600 1.889 1.00 11.43 C ATOM 20 C LYS A 3 5.469 8.004 2.784 1.00 74.31 C ATOM 21 O LYS A 3 5.939 8.649 3.722 1.00 51.33 O ATOM 22 CB LYS A 3 3.004 8.295 2.470 1.00 2.51 C ATOM 23 CG LYS A 3 2.565 6.855 2.270 1.00 12.34 C ATOM 24 CD LYS A 3 1.428 6.753 1.267 1.00 10.24 C ATOM 25 CE LYS A 3 1.511 5.467 0.460 1.00 42.24 C ATOM 26 NZ LYS A 3 0.197 4.771 0.388 1.00 53.11 N ATOM 0 H LYS A 3 3.649 7.613 0.194 1.00 63.21 H new ATOM 0 HA LYS A 3 4.528 9.680 1.850 1.00 11.43 H new ATOM 0 HB2 LYS A 3 3.010 8.520 3.537 1.00 2.51 H new ATOM 0 HB3 LYS A 3 2.271 8.957 2.009 1.00 2.51 H new ATOM 0 HG2 LYS A 3 3.411 6.260 1.924 1.00 12.34 H new ATOM 0 HG3 LYS A 3 2.248 6.434 3.224 1.00 12.34 H new ATOM 0 HD2 LYS A 3 0.474 6.793 1.792 1.00 10.24 H new ATOM 0 HD3 LYS A 3 1.458 7.609 0.593 1.00 10.24 H new ATOM 0 HE2 LYS A 3 1.858 5.693 -0.548 1.00 42.24 H new ATOM 0 HE3 LYS A 3 2.249 4.803 0.910 1.00 42.24 H new ATOM 0 HZ1 LYS A 3 0.296 3.899 -0.170 1.00 53.11 H new ATOM 0 HZ2 LYS A 3 -0.123 4.532 1.348 1.00 53.11 H new ATOM 0 HZ3 LYS A 3 -0.502 5.394 -0.064 1.00 53.11 H new ATOM 40 N LEU A 4 5.860 6.769 2.488 1.00 43.42 N ATOM 41 CA LEU A 4 6.889 6.086 3.265 1.00 74.13 C ATOM 42 C LEU A 4 8.192 6.878 3.259 1.00 40.20 C ATOM 43 O LEU A 4 8.948 6.857 4.231 1.00 10.53 O ATOM 44 CB LEU A 4 7.129 4.682 2.706 1.00 1.40 C ATOM 45 CG LEU A 4 6.646 3.522 3.576 1.00 23.45 C ATOM 46 CD1 LEU A 4 5.560 2.734 2.861 1.00 31.20 C ATOM 47 CD2 LEU A 4 7.810 2.613 3.948 1.00 54.45 C ATOM 0 H LEU A 4 5.480 6.221 1.716 1.00 43.42 H new ATOM 0 HA LEU A 4 6.540 6.006 4.294 1.00 74.13 H new ATOM 0 HB2 LEU A 4 6.639 4.610 1.735 1.00 1.40 H new ATOM 0 HB3 LEU A 4 8.198 4.559 2.533 1.00 1.40 H new ATOM 0 HG LEU A 4 6.224 3.933 4.493 1.00 23.45 H new ATOM 0 HD11 LEU A 4 5.229 1.912 3.496 1.00 31.20 H new ATOM 0 HD12 LEU A 4 4.716 3.390 2.646 1.00 31.20 H new ATOM 0 HD13 LEU A 4 5.955 2.334 1.927 1.00 31.20 H new ATOM 0 HD21 LEU A 4 7.447 1.793 4.567 1.00 54.45 H new ATOM 0 HD22 LEU A 4 8.262 2.211 3.041 1.00 54.45 H new ATOM 0 HD23 LEU A 4 8.555 3.184 4.502 1.00 54.45 H new ATOM 59 N LEU A 5 8.448 7.577 2.159 1.00 43.40 N ATOM 60 CA LEU A 5 9.660 8.379 2.027 1.00 13.41 C ATOM 61 C LEU A 5 9.586 9.625 2.904 1.00 3.12 C ATOM 62 O LEU A 5 10.604 10.104 3.407 1.00 55.51 O ATOM 63 CB LEU A 5 9.872 8.782 0.567 1.00 60.14 C ATOM 64 CG LEU A 5 11.219 8.396 -0.047 1.00 14.51 C ATOM 65 CD1 LEU A 5 11.015 7.515 -1.270 1.00 4.53 C ATOM 66 CD2 LEU A 5 12.015 9.641 -0.410 1.00 52.34 C ATOM 0 H LEU A 5 7.833 7.605 1.346 1.00 43.40 H new ATOM 0 HA LEU A 5 10.504 7.774 2.357 1.00 13.41 H new ATOM 0 HB2 LEU A 5 9.080 8.332 -0.032 1.00 60.14 H new ATOM 0 HB3 LEU A 5 9.756 9.863 0.489 1.00 60.14 H new ATOM 0 HG LEU A 5 11.786 7.830 0.692 1.00 14.51 H new ATOM 0 HD11 LEU A 5 11.984 7.250 -1.693 1.00 4.53 H new ATOM 0 HD12 LEU A 5 10.485 6.607 -0.980 1.00 4.53 H new ATOM 0 HD13 LEU A 5 10.429 8.055 -2.014 1.00 4.53 H new ATOM 0 HD21 LEU A 5 12.970 9.348 -0.845 1.00 52.34 H new ATOM 0 HD22 LEU A 5 11.454 10.234 -1.132 1.00 52.34 H new ATOM 0 HD23 LEU A 5 12.192 10.234 0.487 1.00 52.34 H new ATOM 78 N LEU A 6 8.377 10.144 3.086 1.00 71.12 N ATOM 79 CA LEU A 6 8.170 11.333 3.905 1.00 54.21 C ATOM 80 C LEU A 6 8.609 11.086 5.344 1.00 3.44 C ATOM 81 O LEU A 6 9.251 11.935 5.962 1.00 51.11 O ATOM 82 CB LEU A 6 6.698 11.748 3.873 1.00 14.12 C ATOM 83 CG LEU A 6 6.425 13.247 3.741 1.00 64.15 C ATOM 84 CD1 LEU A 6 6.727 13.721 2.327 1.00 14.13 C ATOM 85 CD2 LEU A 6 4.985 13.563 4.115 1.00 33.53 C ATOM 0 H LEU A 6 7.525 9.760 2.677 1.00 71.12 H new ATOM 0 HA LEU A 6 8.778 12.139 3.493 1.00 54.21 H new ATOM 0 HB2 LEU A 6 6.215 11.237 3.040 1.00 14.12 H new ATOM 0 HB3 LEU A 6 6.221 11.391 4.786 1.00 14.12 H new ATOM 0 HG LEU A 6 7.082 13.778 4.429 1.00 64.15 H new ATOM 0 HD11 LEU A 6 6.527 14.790 2.251 1.00 14.13 H new ATOM 0 HD12 LEU A 6 7.775 13.530 2.095 1.00 14.13 H new ATOM 0 HD13 LEU A 6 6.096 13.183 1.620 1.00 14.13 H new ATOM 0 HD21 LEU A 6 4.810 14.634 4.015 1.00 33.53 H new ATOM 0 HD22 LEU A 6 4.310 13.021 3.453 1.00 33.53 H new ATOM 0 HD23 LEU A 6 4.802 13.260 5.146 1.00 33.53 H new ATOM 97 N ASN A 7 8.261 9.917 5.872 1.00 51.20 N ATOM 98 CA ASN A 7 8.621 9.558 7.239 1.00 62.33 C ATOM 99 C ASN A 7 10.135 9.447 7.391 1.00 42.10 C ATOM 100 O ASN A 7 10.675 9.635 8.480 1.00 24.42 O ATOM 101 CB ASN A 7 7.960 8.235 7.631 1.00 11.04 C ATOM 102 CG ASN A 7 6.956 8.402 8.756 1.00 61.12 C ATOM 103 OD1 ASN A 7 6.127 9.312 8.733 1.00 63.01 O ATOM 104 ND2 ASN A 7 7.027 7.521 9.747 1.00 13.32 N ATOM 0 H ASN A 7 7.730 9.202 5.374 1.00 51.20 H new ATOM 0 HA ASN A 7 8.264 10.346 7.902 1.00 62.33 H new ATOM 0 HB2 ASN A 7 7.459 7.810 6.761 1.00 11.04 H new ATOM 0 HB3 ASN A 7 8.728 7.524 7.936 1.00 11.04 H new ATOM 0 HD21 ASN A 7 6.378 7.582 10.531 1.00 13.32 H new ATOM 0 HD22 ASN A 7 7.731 6.783 9.724 1.00 13.32 H new ATOM 111 N GLY A 8 10.815 9.142 6.290 1.00 72.34 N ATOM 112 CA GLY A 8 12.260 9.012 6.322 1.00 72.14 C ATOM 113 C GLY A 8 12.964 10.350 6.221 1.00 5.20 C ATOM 114 O GLY A 8 13.962 10.588 6.902 1.00 20.45 O ATOM 0 H GLY A 8 10.391 8.983 5.376 1.00 72.34 H new ATOM 0 HA2 GLY A 8 12.557 8.517 7.247 1.00 72.14 H new ATOM 0 HA3 GLY A 8 12.583 8.372 5.501 1.00 72.14 H new ATOM 118 N PHE A 9 12.446 11.227 5.368 1.00 44.25 N ATOM 119 CA PHE A 9 13.034 12.548 5.178 1.00 43.22 C ATOM 120 C PHE A 9 12.998 13.351 6.475 1.00 55.22 C ATOM 121 O PHE A 9 13.830 14.230 6.697 1.00 3.31 O ATOM 122 CB PHE A 9 12.293 13.306 4.074 1.00 31.04 C ATOM 123 CG PHE A 9 13.178 14.221 3.277 1.00 13.23 C ATOM 124 CD1 PHE A 9 14.310 13.734 2.644 1.00 13.11 C ATOM 125 CD2 PHE A 9 12.878 15.569 3.162 1.00 74.04 C ATOM 126 CE1 PHE A 9 15.126 14.574 1.909 1.00 32.54 C ATOM 127 CE2 PHE A 9 13.690 16.413 2.428 1.00 54.10 C ATOM 128 CZ PHE A 9 14.816 15.915 1.802 1.00 12.02 C ATOM 0 H PHE A 9 11.620 11.047 4.797 1.00 44.25 H new ATOM 0 HA PHE A 9 14.075 12.416 4.882 1.00 43.22 H new ATOM 0 HB2 PHE A 9 11.827 12.587 3.400 1.00 31.04 H new ATOM 0 HB3 PHE A 9 11.489 13.890 4.522 1.00 31.04 H new ATOM 0 HD1 PHE A 9 14.558 12.686 2.726 1.00 13.11 H new ATOM 0 HD2 PHE A 9 12.000 15.964 3.651 1.00 74.04 H new ATOM 0 HE1 PHE A 9 16.005 14.182 1.419 1.00 32.54 H new ATOM 0 HE2 PHE A 9 13.444 17.461 2.344 1.00 54.10 H new ATOM 0 HZ PHE A 9 15.453 16.573 1.230 1.00 12.02 H new ATOM 138 N ASP A 10 12.026 13.043 7.327 1.00 62.10 N ATOM 139 CA ASP A 10 11.880 13.735 8.602 1.00 31.44 C ATOM 140 C ASP A 10 13.194 13.729 9.377 1.00 10.33 C ATOM 141 O ASP A 10 13.651 14.770 9.851 1.00 32.32 O ATOM 142 CB ASP A 10 10.778 13.081 9.438 1.00 61.10 C ATOM 143 CG ASP A 10 10.212 14.019 10.486 1.00 43.33 C ATOM 144 OD1 ASP A 10 11.010 14.693 11.171 1.00 74.02 O ATOM 145 OD2 ASP A 10 8.972 14.079 10.621 1.00 0.31 O ATOM 0 H ASP A 10 11.328 12.319 7.158 1.00 62.10 H new ATOM 0 HA ASP A 10 11.605 14.769 8.397 1.00 31.44 H new ATOM 0 HB2 ASP A 10 9.975 12.750 8.780 1.00 61.10 H new ATOM 0 HB3 ASP A 10 11.176 12.192 9.927 1.00 61.10 H new ATOM 150 N ASP A 11 13.796 12.552 9.503 1.00 31.20 N ATOM 151 CA ASP A 11 15.058 12.411 10.221 1.00 74.24 C ATOM 152 C ASP A 11 16.146 13.265 9.579 1.00 42.23 C ATOM 153 O ASP A 11 17.098 13.677 10.241 1.00 25.14 O ATOM 154 CB ASP A 11 15.492 10.945 10.248 1.00 63.43 C ATOM 155 CG ASP A 11 16.782 10.737 11.017 1.00 43.43 C ATOM 156 OD1 ASP A 11 16.780 10.947 12.248 1.00 35.51 O ATOM 157 OD2 ASP A 11 17.794 10.365 10.387 1.00 4.33 O ATOM 0 H ASP A 11 13.431 11.681 9.117 1.00 31.20 H new ATOM 0 HA ASP A 11 14.907 12.756 11.244 1.00 74.24 H new ATOM 0 HB2 ASP A 11 14.703 10.344 10.699 1.00 63.43 H new ATOM 0 HB3 ASP A 11 15.620 10.588 9.226 1.00 63.43 H new ATOM 162 N VAL A 12 15.999 13.527 8.284 1.00 42.42 N ATOM 163 CA VAL A 12 16.970 14.333 7.552 1.00 75.41 C ATOM 164 C VAL A 12 16.726 15.821 7.772 1.00 10.42 C ATOM 165 O VAL A 12 17.666 16.593 7.969 1.00 75.12 O ATOM 166 CB VAL A 12 16.922 14.034 6.042 1.00 73.24 C ATOM 167 CG1 VAL A 12 17.990 14.829 5.306 1.00 74.32 C ATOM 168 CG2 VAL A 12 17.086 12.543 5.789 1.00 70.25 C ATOM 0 H VAL A 12 15.217 13.193 7.720 1.00 42.42 H new ATOM 0 HA VAL A 12 17.955 14.069 7.936 1.00 75.41 H new ATOM 0 HB VAL A 12 15.948 14.339 5.659 1.00 73.24 H new ATOM 0 HG11 VAL A 12 17.941 14.605 4.240 1.00 74.32 H new ATOM 0 HG12 VAL A 12 17.822 15.895 5.461 1.00 74.32 H new ATOM 0 HG13 VAL A 12 18.974 14.558 5.689 1.00 74.32 H new ATOM 0 HG21 VAL A 12 17.050 12.350 4.717 1.00 70.25 H new ATOM 0 HG22 VAL A 12 18.045 12.210 6.185 1.00 70.25 H new ATOM 0 HG23 VAL A 12 16.281 11.999 6.283 1.00 70.25 H new ATOM 178 N HIS A 13 15.458 16.219 7.739 1.00 41.45 N ATOM 179 CA HIS A 13 15.090 17.617 7.936 1.00 60.12 C ATOM 180 C HIS A 13 15.642 18.143 9.257 1.00 30.35 C ATOM 181 O HIS A 13 15.872 19.342 9.413 1.00 52.34 O ATOM 182 CB HIS A 13 13.570 17.775 7.906 1.00 74.02 C ATOM 183 CG HIS A 13 13.078 18.631 6.779 1.00 5.02 C ATOM 184 ND1 HIS A 13 12.393 19.811 6.974 1.00 13.34 N ATOM 185 CD2 HIS A 13 13.179 18.473 5.439 1.00 52.24 C ATOM 186 CE1 HIS A 13 12.091 20.341 5.803 1.00 51.53 C ATOM 187 NE2 HIS A 13 12.557 19.549 4.854 1.00 1.23 N ATOM 0 H HIS A 13 14.668 15.594 7.578 1.00 41.45 H new ATOM 0 HA HIS A 13 15.524 18.199 7.123 1.00 60.12 H new ATOM 0 HB2 HIS A 13 13.112 16.789 7.829 1.00 74.02 H new ATOM 0 HB3 HIS A 13 13.239 18.207 8.850 1.00 74.02 H new ATOM 0 HD2 HIS A 13 13.659 17.653 4.925 1.00 52.24 H new ATOM 0 HE1 HIS A 13 11.554 21.265 5.647 1.00 51.53 H new ATOM 0 HE2 HIS A 13 12.469 19.710 3.851 1.00 1.23 H new ATOM 195 N PHE A 14 15.852 17.238 10.208 1.00 73.55 N ATOM 196 CA PHE A 14 16.375 17.610 11.517 1.00 51.44 C ATOM 197 C PHE A 14 17.901 17.598 11.516 1.00 13.02 C ATOM 198 O PHE A 14 18.539 18.354 12.250 1.00 64.04 O ATOM 199 CB PHE A 14 15.846 16.658 12.591 1.00 62.41 C ATOM 200 CG PHE A 14 16.238 17.051 13.986 1.00 1.15 C ATOM 201 CD1 PHE A 14 15.858 18.277 14.507 1.00 12.34 C ATOM 202 CD2 PHE A 14 16.987 16.195 14.777 1.00 24.22 C ATOM 203 CE1 PHE A 14 16.216 18.642 15.791 1.00 4.34 C ATOM 204 CE2 PHE A 14 17.349 16.554 16.062 1.00 55.11 C ATOM 205 CZ PHE A 14 16.964 17.780 16.569 1.00 33.22 C ATOM 0 H PHE A 14 15.668 16.241 10.096 1.00 73.55 H new ATOM 0 HA PHE A 14 16.037 18.622 11.741 1.00 51.44 H new ATOM 0 HB2 PHE A 14 14.759 16.617 12.526 1.00 62.41 H new ATOM 0 HB3 PHE A 14 16.215 15.653 12.388 1.00 62.41 H new ATOM 0 HD1 PHE A 14 15.275 18.956 13.902 1.00 12.34 H new ATOM 0 HD2 PHE A 14 17.292 15.236 14.385 1.00 24.22 H new ATOM 0 HE1 PHE A 14 15.911 19.600 16.186 1.00 4.34 H new ATOM 0 HE2 PHE A 14 17.932 15.877 16.669 1.00 55.11 H new ATOM 0 HZ PHE A 14 17.247 18.064 17.572 1.00 33.22 H new ATOM 215 N LEU A 15 18.479 16.734 10.689 1.00 50.30 N ATOM 216 CA LEU A 15 19.930 16.622 10.592 1.00 22.33 C ATOM 217 C LEU A 15 20.559 17.968 10.248 1.00 0.10 C ATOM 218 O LEU A 15 21.609 18.328 10.778 1.00 2.02 O ATOM 219 CB LEU A 15 20.312 15.583 9.536 1.00 33.12 C ATOM 220 CG LEU A 15 20.676 14.194 10.062 1.00 42.01 C ATOM 221 CD1 LEU A 15 20.902 13.229 8.908 1.00 11.04 C ATOM 222 CD2 LEU A 15 21.911 14.266 10.949 1.00 52.55 C ATOM 0 H LEU A 15 17.965 16.101 10.076 1.00 50.30 H new ATOM 0 HA LEU A 15 20.310 16.302 11.562 1.00 22.33 H new ATOM 0 HB2 LEU A 15 19.480 15.479 8.840 1.00 33.12 H new ATOM 0 HB3 LEU A 15 21.158 15.967 8.967 1.00 33.12 H new ATOM 0 HG LEU A 15 19.844 13.824 10.661 1.00 42.01 H new ATOM 0 HD11 LEU A 15 21.160 12.246 9.301 1.00 11.04 H new ATOM 0 HD12 LEU A 15 19.992 13.154 8.313 1.00 11.04 H new ATOM 0 HD13 LEU A 15 21.716 13.595 8.282 1.00 11.04 H new ATOM 0 HD21 LEU A 15 22.155 13.269 11.314 1.00 52.55 H new ATOM 0 HD22 LEU A 15 22.750 14.657 10.374 1.00 52.55 H new ATOM 0 HD23 LEU A 15 21.713 14.924 11.795 1.00 52.55 H new ATOM 234 N GLY A 16 19.907 18.710 9.357 1.00 23.42 N ATOM 235 CA GLY A 16 20.416 20.009 8.959 1.00 24.01 C ATOM 236 C GLY A 16 20.707 20.906 10.146 1.00 40.22 C ATOM 237 O GLY A 16 21.859 21.258 10.399 1.00 41.20 O ATOM 0 H GLY A 16 19.036 18.434 8.904 1.00 23.42 H new ATOM 0 HA2 GLY A 16 21.327 19.876 8.376 1.00 24.01 H new ATOM 0 HA3 GLY A 16 19.690 20.497 8.308 1.00 24.01 H new ATOM 241 N SER A 17 19.660 21.279 10.875 1.00 72.25 N ATOM 242 CA SER A 17 19.808 22.145 12.038 1.00 55.41 C ATOM 243 C SER A 17 20.863 21.597 12.993 1.00 20.03 C ATOM 244 O SER A 17 21.545 22.354 13.683 1.00 72.11 O ATOM 245 CB SER A 17 18.470 22.290 12.766 1.00 32.51 C ATOM 246 OG SER A 17 17.560 23.072 12.012 1.00 62.21 O ATOM 0 H SER A 17 18.700 20.995 10.680 1.00 72.25 H new ATOM 0 HA SER A 17 20.133 23.126 11.691 1.00 55.41 H new ATOM 0 HB2 SER A 17 18.043 21.304 12.948 1.00 32.51 H new ATOM 0 HB3 SER A 17 18.631 22.752 13.740 1.00 32.51 H new ATOM 0 HG SER A 17 16.713 23.148 12.498 1.00 62.21 H new ATOM 252 N ASN A 18 20.991 20.275 13.028 1.00 61.55 N ATOM 253 CA ASN A 18 21.963 19.623 13.898 1.00 32.04 C ATOM 254 C ASN A 18 23.387 19.891 13.421 1.00 72.22 C ATOM 255 O ASN A 18 24.238 20.336 14.191 1.00 61.31 O ATOM 256 CB ASN A 18 21.704 18.116 13.948 1.00 64.22 C ATOM 257 CG ASN A 18 21.491 17.612 15.362 1.00 33.11 C ATOM 258 OD1 ASN A 18 22.297 17.874 16.255 1.00 71.12 O ATOM 259 ND2 ASN A 18 20.400 16.884 15.572 1.00 10.11 N ATOM 0 H ASN A 18 20.434 19.634 12.464 1.00 61.55 H new ATOM 0 HA ASN A 18 21.851 20.037 14.900 1.00 32.04 H new ATOM 0 HB2 ASN A 18 20.827 17.881 13.346 1.00 64.22 H new ATOM 0 HB3 ASN A 18 22.548 17.590 13.501 1.00 64.22 H new ATOM 0 HD21 ASN A 18 20.203 16.517 16.503 1.00 10.11 H new ATOM 0 HD22 ASN A 18 19.759 16.692 14.802 1.00 10.11 H new ATOM 266 N VAL A 19 23.639 19.617 12.145 1.00 55.24 N ATOM 267 CA VAL A 19 24.958 19.830 11.563 1.00 25.10 C ATOM 268 C VAL A 19 25.427 21.265 11.773 1.00 13.41 C ATOM 269 O VAL A 19 26.626 21.537 11.824 1.00 20.51 O ATOM 270 CB VAL A 19 24.965 19.515 10.055 1.00 31.13 C ATOM 271 CG1 VAL A 19 26.379 19.591 9.500 1.00 51.22 C ATOM 272 CG2 VAL A 19 24.354 18.146 9.795 1.00 50.32 C ATOM 0 H VAL A 19 22.946 19.247 11.494 1.00 55.24 H new ATOM 0 HA VAL A 19 25.641 19.150 12.072 1.00 25.10 H new ATOM 0 HB VAL A 19 24.359 20.262 9.542 1.00 31.13 H new ATOM 0 HG11 VAL A 19 26.364 19.366 8.434 1.00 51.22 H new ATOM 0 HG12 VAL A 19 26.777 20.594 9.653 1.00 51.22 H new ATOM 0 HG13 VAL A 19 27.011 18.868 10.015 1.00 51.22 H new ATOM 0 HG21 VAL A 19 24.367 17.939 8.725 1.00 50.32 H new ATOM 0 HG22 VAL A 19 24.932 17.384 10.319 1.00 50.32 H new ATOM 0 HG23 VAL A 19 23.325 18.132 10.155 1.00 50.32 H new ATOM 282 N MET A 20 24.472 22.182 11.895 1.00 33.41 N ATOM 283 CA MET A 20 24.787 23.590 12.102 1.00 52.53 C ATOM 284 C MET A 20 25.064 23.875 13.574 1.00 1.24 C ATOM 285 O MET A 20 25.945 24.667 13.907 1.00 42.01 O ATOM 286 CB MET A 20 23.637 24.470 11.608 1.00 55.11 C ATOM 287 CG MET A 20 23.891 25.958 11.784 1.00 14.35 C ATOM 288 SD MET A 20 22.381 26.938 11.677 1.00 52.22 S ATOM 289 CE MET A 20 22.740 28.244 12.849 1.00 22.32 C ATOM 0 H MET A 20 23.474 21.975 11.854 1.00 33.41 H new ATOM 0 HA MET A 20 25.685 23.823 11.530 1.00 52.53 H new ATOM 0 HB2 MET A 20 23.459 24.263 10.553 1.00 55.11 H new ATOM 0 HB3 MET A 20 22.727 24.199 12.144 1.00 55.11 H new ATOM 0 HG2 MET A 20 24.363 26.130 12.751 1.00 14.35 H new ATOM 0 HG3 MET A 20 24.593 26.295 11.022 1.00 14.35 H new ATOM 0 HE1 MET A 20 21.897 28.933 12.895 1.00 22.32 H new ATOM 0 HE2 MET A 20 22.910 27.812 13.835 1.00 22.32 H new ATOM 0 HE3 MET A 20 23.632 28.783 12.531 1.00 22.32 H new ATOM 299 N GLU A 21 24.306 23.225 14.451 1.00 31.44 N ATOM 300 CA GLU A 21 24.471 23.410 15.888 1.00 13.13 C ATOM 301 C GLU A 21 25.795 22.821 16.365 1.00 64.14 C ATOM 302 O GLU A 21 26.398 23.313 17.318 1.00 51.43 O ATOM 303 CB GLU A 21 23.310 22.761 16.645 1.00 11.33 C ATOM 304 CG GLU A 21 23.519 22.707 18.149 1.00 14.13 C ATOM 305 CD GLU A 21 22.315 23.207 18.924 1.00 74.02 C ATOM 306 OE1 GLU A 21 21.829 24.315 18.614 1.00 73.05 O ATOM 307 OE2 GLU A 21 21.859 22.491 19.840 1.00 55.24 O ATOM 0 H GLU A 21 23.572 22.566 14.192 1.00 31.44 H new ATOM 0 HA GLU A 21 24.475 24.481 16.092 1.00 13.13 H new ATOM 0 HB2 GLU A 21 22.395 23.314 16.433 1.00 11.33 H new ATOM 0 HB3 GLU A 21 23.164 21.748 16.270 1.00 11.33 H new ATOM 0 HG2 GLU A 21 23.736 21.681 18.445 1.00 14.13 H new ATOM 0 HG3 GLU A 21 24.390 23.306 18.413 1.00 14.13 H new ATOM 314 N GLU A 22 26.241 21.763 15.694 1.00 42.33 N ATOM 315 CA GLU A 22 27.493 21.106 16.049 1.00 4.25 C ATOM 316 C GLU A 22 28.690 21.898 15.530 1.00 0.12 C ATOM 317 O GLU A 22 29.738 21.950 16.173 1.00 63.23 O ATOM 318 CB GLU A 22 27.526 19.684 15.487 1.00 63.31 C ATOM 319 CG GLU A 22 27.417 19.625 13.973 1.00 55.34 C ATOM 320 CD GLU A 22 27.538 18.213 13.433 1.00 52.42 C ATOM 321 OE1 GLU A 22 26.826 17.321 13.939 1.00 23.11 O ATOM 322 OE2 GLU A 22 28.345 18.002 12.503 1.00 33.43 O ATOM 0 H GLU A 22 25.754 21.343 14.902 1.00 42.33 H new ATOM 0 HA GLU A 22 27.554 21.060 17.136 1.00 4.25 H new ATOM 0 HB2 GLU A 22 28.454 19.202 15.795 1.00 63.31 H new ATOM 0 HB3 GLU A 22 26.709 19.111 15.924 1.00 63.31 H new ATOM 0 HG2 GLU A 22 26.460 20.047 13.665 1.00 55.34 H new ATOM 0 HG3 GLU A 22 28.196 20.246 13.532 1.00 55.34 H new ATOM 329 N GLN A 23 28.524 22.512 14.363 1.00 2.43 N ATOM 330 CA GLN A 23 29.591 23.300 13.757 1.00 11.40 C ATOM 331 C GLN A 23 29.630 24.707 14.345 1.00 40.10 C ATOM 332 O GLN A 23 30.677 25.355 14.361 1.00 72.11 O ATOM 333 CB GLN A 23 29.401 23.374 12.241 1.00 60.40 C ATOM 334 CG GLN A 23 30.619 22.920 11.453 1.00 61.03 C ATOM 335 CD GLN A 23 30.576 23.365 10.004 1.00 34.31 C ATOM 336 OE1 GLN A 23 31.349 24.225 9.583 1.00 2.44 O ATOM 337 NE2 GLN A 23 29.668 22.779 9.232 1.00 61.13 N ATOM 0 H GLN A 23 27.662 22.479 13.819 1.00 2.43 H new ATOM 0 HA GLN A 23 30.539 22.808 13.974 1.00 11.40 H new ATOM 0 HB2 GLN A 23 28.546 22.759 11.960 1.00 60.40 H new ATOM 0 HB3 GLN A 23 29.160 24.400 11.963 1.00 60.40 H new ATOM 0 HG2 GLN A 23 31.519 23.315 11.924 1.00 61.03 H new ATOM 0 HG3 GLN A 23 30.689 21.833 11.493 1.00 61.03 H new ATOM 0 HE21 GLN A 23 29.047 22.070 9.623 1.00 61.13 H new ATOM 0 HE22 GLN A 23 29.592 23.037 8.248 1.00 61.13 H new ATOM 346 N ASP A 24 28.483 25.173 14.827 1.00 43.52 N ATOM 347 CA ASP A 24 28.386 26.504 15.417 1.00 65.33 C ATOM 348 C ASP A 24 28.948 26.511 16.835 1.00 45.41 C ATOM 349 O ASP A 24 29.452 27.531 17.309 1.00 22.40 O ATOM 350 CB ASP A 24 26.931 26.975 15.429 1.00 64.22 C ATOM 351 CG ASP A 24 26.800 28.440 15.797 1.00 22.54 C ATOM 352 OD1 ASP A 24 27.146 29.296 14.957 1.00 60.41 O ATOM 353 OD2 ASP A 24 26.353 28.730 16.927 1.00 75.32 O ATOM 0 H ASP A 24 27.608 24.649 14.821 1.00 43.52 H new ATOM 0 HA ASP A 24 28.976 27.189 14.808 1.00 65.33 H new ATOM 0 HB2 ASP A 24 26.490 26.810 14.446 1.00 64.22 H new ATOM 0 HB3 ASP A 24 26.363 26.373 16.138 1.00 64.22 H new ATOM 358 N LEU A 25 28.858 25.370 17.508 1.00 71.42 N ATOM 359 CA LEU A 25 29.356 25.245 18.873 1.00 25.50 C ATOM 360 C LEU A 25 30.867 25.030 18.884 1.00 74.32 C ATOM 361 O LEU A 25 31.532 25.277 19.890 1.00 55.31 O ATOM 362 CB LEU A 25 28.660 24.085 19.587 1.00 31.11 C ATOM 363 CG LEU A 25 27.203 24.321 19.986 1.00 32.34 C ATOM 364 CD1 LEU A 25 26.487 22.996 20.199 1.00 55.10 C ATOM 365 CD2 LEU A 25 27.126 25.178 21.241 1.00 12.12 C ATOM 0 H LEU A 25 28.445 24.517 17.131 1.00 71.42 H new ATOM 0 HA LEU A 25 29.135 26.173 19.400 1.00 25.50 H new ATOM 0 HB2 LEU A 25 28.701 23.209 18.940 1.00 31.11 H new ATOM 0 HB3 LEU A 25 29.228 23.845 20.486 1.00 31.11 H new ATOM 0 HG LEU A 25 26.706 24.853 19.175 1.00 32.34 H new ATOM 0 HD11 LEU A 25 25.451 23.184 20.482 1.00 55.10 H new ATOM 0 HD12 LEU A 25 26.511 22.417 19.276 1.00 55.10 H new ATOM 0 HD13 LEU A 25 26.984 22.437 20.991 1.00 55.10 H new ATOM 0 HD21 LEU A 25 26.082 25.336 21.510 1.00 12.12 H new ATOM 0 HD22 LEU A 25 27.639 24.672 22.059 1.00 12.12 H new ATOM 0 HD23 LEU A 25 27.602 26.141 21.054 1.00 12.12 H new ATOM 377 N ARG A 26 31.402 24.570 17.758 1.00 73.24 N ATOM 378 CA ARG A 26 32.833 24.323 17.637 1.00 25.12 C ATOM 379 C ARG A 26 33.528 25.486 16.935 1.00 64.54 C ATOM 380 O ARG A 26 34.684 25.798 17.224 1.00 34.31 O ATOM 381 CB ARG A 26 33.086 23.024 16.869 1.00 52.43 C ATOM 382 CG ARG A 26 32.864 23.151 15.370 1.00 22.53 C ATOM 383 CD ARG A 26 32.918 21.795 14.683 1.00 1.02 C ATOM 384 NE ARG A 26 34.071 21.008 15.114 1.00 13.40 N ATOM 385 CZ ARG A 26 34.241 19.727 14.809 1.00 20.33 C ATOM 386 NH1 ARG A 26 33.338 19.091 14.075 1.00 23.35 N ATOM 387 NH2 ARG A 26 35.316 19.079 15.238 1.00 25.34 N ATOM 0 H ARG A 26 30.865 24.361 16.916 1.00 73.24 H new ATOM 0 HA ARG A 26 33.246 24.228 18.641 1.00 25.12 H new ATOM 0 HB2 ARG A 26 34.110 22.698 17.050 1.00 52.43 H new ATOM 0 HB3 ARG A 26 32.430 22.246 17.261 1.00 52.43 H new ATOM 0 HG2 ARG A 26 31.897 23.617 15.182 1.00 22.53 H new ATOM 0 HG3 ARG A 26 33.622 23.807 14.943 1.00 22.53 H new ATOM 0 HD2 ARG A 26 32.002 21.244 14.897 1.00 1.02 H new ATOM 0 HD3 ARG A 26 32.959 21.937 13.603 1.00 1.02 H new ATOM 0 HE ARG A 26 34.784 21.468 15.680 1.00 13.40 H new ATOM 0 HH11 ARG A 26 32.510 19.586 13.743 1.00 23.35 H new ATOM 0 HH12 ARG A 26 33.471 18.107 13.842 1.00 23.35 H new ATOM 0 HH21 ARG A 26 36.013 19.565 15.803 1.00 25.34 H new ATOM 0 HH22 ARG A 26 35.446 18.095 15.003 1.00 25.34 H new ATOM 401 N ASP A 27 32.817 26.122 16.010 1.00 22.35 N ATOM 402 CA ASP A 27 33.365 27.250 15.267 1.00 51.23 C ATOM 403 C ASP A 27 33.810 28.361 16.213 1.00 32.55 C ATOM 404 O ASP A 27 34.742 29.107 15.915 1.00 42.41 O ATOM 405 CB ASP A 27 32.328 27.789 14.280 1.00 44.42 C ATOM 406 CG ASP A 27 32.469 27.177 12.900 1.00 3.10 C ATOM 407 OD1 ASP A 27 32.901 26.009 12.810 1.00 21.54 O ATOM 408 OD2 ASP A 27 32.147 27.866 11.910 1.00 40.21 O ATOM 0 H ASP A 27 31.860 25.875 15.757 1.00 22.35 H new ATOM 0 HA ASP A 27 34.236 26.899 14.713 1.00 51.23 H new ATOM 0 HB2 ASP A 27 31.327 27.588 14.663 1.00 44.42 H new ATOM 0 HB3 ASP A 27 32.429 28.872 14.206 1.00 44.42 H new ATOM 413 N ILE A 28 33.137 28.463 17.354 1.00 15.43 N ATOM 414 CA ILE A 28 33.463 29.482 18.344 1.00 12.41 C ATOM 415 C ILE A 28 34.935 29.416 18.737 1.00 33.20 C ATOM 416 O ILE A 28 35.524 30.414 19.149 1.00 33.05 O ATOM 417 CB ILE A 28 32.598 29.335 19.610 1.00 70.00 C ATOM 418 CG1 ILE A 28 31.114 29.450 19.256 1.00 12.24 C ATOM 419 CG2 ILE A 28 32.985 30.384 20.641 1.00 4.23 C ATOM 420 CD1 ILE A 28 30.198 28.805 20.273 1.00 5.34 C ATOM 0 H ILE A 28 32.363 27.853 17.616 1.00 15.43 H new ATOM 0 HA ILE A 28 33.256 30.447 17.883 1.00 12.41 H new ATOM 0 HB ILE A 28 32.774 28.349 20.040 1.00 70.00 H new ATOM 0 HG12 ILE A 28 30.852 30.504 19.160 1.00 12.24 H new ATOM 0 HG13 ILE A 28 30.944 28.990 18.283 1.00 12.24 H new ATOM 0 HG21 ILE A 28 32.365 30.267 21.530 1.00 4.23 H new ATOM 0 HG22 ILE A 28 34.034 30.259 20.911 1.00 4.23 H new ATOM 0 HG23 ILE A 28 32.834 31.379 20.222 1.00 4.23 H new ATOM 0 HD11 ILE A 28 29.162 28.925 19.957 1.00 5.34 H new ATOM 0 HD12 ILE A 28 30.432 27.743 20.352 1.00 5.34 H new ATOM 0 HD13 ILE A 28 30.339 29.281 21.243 1.00 5.34 H new ATOM 432 N GLY A 29 35.524 28.231 18.604 1.00 2.32 N ATOM 433 CA GLY A 29 36.923 28.056 18.948 1.00 43.42 C ATOM 434 C GLY A 29 37.784 27.752 17.738 1.00 51.34 C ATOM 435 O GLY A 29 38.965 27.433 17.873 1.00 63.54 O ATOM 0 H GLY A 29 35.057 27.390 18.264 1.00 2.32 H new ATOM 0 HA2 GLY A 29 37.290 28.960 19.434 1.00 43.42 H new ATOM 0 HA3 GLY A 29 37.018 27.245 19.670 1.00 43.42 H new ATOM 439 N ILE A 30 37.191 27.850 16.552 1.00 2.45 N ATOM 440 CA ILE A 30 37.912 27.583 15.314 1.00 32.31 C ATOM 441 C ILE A 30 37.988 28.831 14.442 1.00 44.22 C ATOM 442 O ILE A 30 38.818 28.918 13.537 1.00 51.55 O ATOM 443 CB ILE A 30 37.248 26.449 14.511 1.00 64.45 C ATOM 444 CG1 ILE A 30 37.139 25.185 15.366 1.00 71.43 C ATOM 445 CG2 ILE A 30 38.037 26.168 13.240 1.00 52.41 C ATOM 446 CD1 ILE A 30 36.201 24.146 14.792 1.00 52.13 C ATOM 0 H ILE A 30 36.214 28.112 16.423 1.00 2.45 H new ATOM 0 HA ILE A 30 38.920 27.277 15.595 1.00 32.31 H new ATOM 0 HB ILE A 30 36.243 26.763 14.230 1.00 64.45 H new ATOM 0 HG12 ILE A 30 38.130 24.745 15.478 1.00 71.43 H new ATOM 0 HG13 ILE A 30 36.797 25.460 16.364 1.00 71.43 H new ATOM 0 HG21 ILE A 30 37.556 25.364 12.683 1.00 52.41 H new ATOM 0 HG22 ILE A 30 38.068 27.067 12.625 1.00 52.41 H new ATOM 0 HG23 ILE A 30 39.053 25.871 13.501 1.00 52.41 H new ATOM 0 HD11 ILE A 30 36.173 23.278 15.450 1.00 52.13 H new ATOM 0 HD12 ILE A 30 35.200 24.568 14.705 1.00 52.13 H new ATOM 0 HD13 ILE A 30 36.553 23.843 13.806 1.00 52.13 H new ATOM 458 N SER A 31 37.118 29.796 14.722 1.00 45.41 N ATOM 459 CA SER A 31 37.086 31.040 13.962 1.00 51.34 C ATOM 460 C SER A 31 37.635 32.198 14.790 1.00 30.10 C ATOM 461 O SER A 31 37.686 33.337 14.327 1.00 44.40 O ATOM 462 CB SER A 31 35.657 31.352 13.514 1.00 75.32 C ATOM 463 OG SER A 31 35.541 31.296 12.103 1.00 74.14 O ATOM 0 H SER A 31 36.426 29.740 15.469 1.00 45.41 H new ATOM 0 HA SER A 31 37.717 30.915 13.082 1.00 51.34 H new ATOM 0 HB2 SER A 31 34.967 30.640 13.967 1.00 75.32 H new ATOM 0 HB3 SER A 31 35.370 32.343 13.867 1.00 75.32 H new ATOM 0 HG SER A 31 34.618 31.497 11.842 1.00 74.14 H new ATOM 469 N ASP A 32 38.044 31.897 16.017 1.00 20.44 N ATOM 470 CA ASP A 32 38.591 32.911 16.912 1.00 74.34 C ATOM 471 C ASP A 32 39.691 33.709 16.220 1.00 51.23 C ATOM 472 O ASP A 32 40.331 33.243 15.277 1.00 55.24 O ATOM 473 CB ASP A 32 39.138 32.259 18.182 1.00 23.03 C ATOM 474 CG ASP A 32 38.363 32.663 19.421 1.00 50.22 C ATOM 475 OD1 ASP A 32 37.117 32.707 19.352 1.00 20.22 O ATOM 476 OD2 ASP A 32 39.002 32.937 20.458 1.00 21.24 O ATOM 0 H ASP A 32 38.007 30.959 16.415 1.00 20.44 H new ATOM 0 HA ASP A 32 37.786 33.595 17.182 1.00 74.34 H new ATOM 0 HB2 ASP A 32 39.104 31.175 18.074 1.00 23.03 H new ATOM 0 HB3 ASP A 32 40.185 32.535 18.306 1.00 23.03 H new ATOM 481 N PRO A 33 39.917 34.942 16.697 1.00 3.11 N ATOM 482 CA PRO A 33 40.940 35.832 16.139 1.00 72.22 C ATOM 483 C PRO A 33 42.355 35.349 16.440 1.00 52.45 C ATOM 484 O PRO A 33 43.208 35.313 15.554 1.00 64.21 O ATOM 485 CB PRO A 33 40.670 37.166 16.839 1.00 74.03 C ATOM 486 CG PRO A 33 40.001 36.795 18.117 1.00 23.53 C ATOM 487 CD PRO A 33 39.193 35.562 17.819 1.00 13.30 C ATOM 0 HA PRO A 33 40.884 35.887 15.052 1.00 72.22 H new ATOM 0 HB2 PRO A 33 41.596 37.712 17.021 1.00 74.03 H new ATOM 0 HB3 PRO A 33 40.034 37.810 16.232 1.00 74.03 H new ATOM 0 HG2 PRO A 33 40.735 36.601 18.899 1.00 23.53 H new ATOM 0 HG3 PRO A 33 39.362 37.604 18.472 1.00 23.53 H new ATOM 0 HD2 PRO A 33 39.142 34.897 18.681 1.00 13.30 H new ATOM 0 HD3 PRO A 33 38.167 35.810 17.547 1.00 13.30 H new ATOM 495 N GLN A 34 42.595 34.980 17.693 1.00 1.15 N ATOM 496 CA GLN A 34 43.908 34.500 18.110 1.00 54.13 C ATOM 497 C GLN A 34 44.383 33.366 17.208 1.00 24.22 C ATOM 498 O GLN A 34 45.585 33.158 17.036 1.00 50.22 O ATOM 499 CB GLN A 34 43.864 34.028 19.564 1.00 75.51 C ATOM 500 CG GLN A 34 43.726 35.161 20.568 1.00 71.41 C ATOM 501 CD GLN A 34 44.386 34.847 21.896 1.00 63.10 C ATOM 502 OE1 GLN A 34 45.586 35.063 22.072 1.00 33.43 O ATOM 503 NE2 GLN A 34 43.605 34.335 22.840 1.00 71.34 N ATOM 0 H GLN A 34 41.898 35.004 18.438 1.00 1.15 H new ATOM 0 HA GLN A 34 44.613 35.327 18.026 1.00 54.13 H new ATOM 0 HB2 GLN A 34 43.028 33.340 19.689 1.00 75.51 H new ATOM 0 HB3 GLN A 34 44.773 33.468 19.783 1.00 75.51 H new ATOM 0 HG2 GLN A 34 44.168 36.066 20.152 1.00 71.41 H new ATOM 0 HG3 GLN A 34 42.669 35.369 20.732 1.00 71.41 H new ATOM 0 HE21 GLN A 34 42.616 34.172 22.651 1.00 71.34 H new ATOM 0 HE22 GLN A 34 43.994 34.104 23.754 1.00 71.34 H new ATOM 512 N HIS A 35 43.433 32.634 16.635 1.00 24.51 N ATOM 513 CA HIS A 35 43.756 31.520 15.751 1.00 72.55 C ATOM 514 C HIS A 35 44.736 31.954 14.665 1.00 60.10 C ATOM 515 O HIS A 35 45.712 31.259 14.383 1.00 42.05 O ATOM 516 CB HIS A 35 42.483 30.963 15.112 1.00 40.13 C ATOM 517 CG HIS A 35 42.440 29.467 15.067 1.00 62.32 C ATOM 518 ND1 HIS A 35 41.284 28.754 14.831 1.00 32.43 N ATOM 519 CD2 HIS A 35 43.421 28.548 15.227 1.00 20.33 C ATOM 520 CE1 HIS A 35 41.555 27.461 14.851 1.00 73.34 C ATOM 521 NE2 HIS A 35 42.845 27.309 15.089 1.00 60.15 N ATOM 0 H HIS A 35 42.434 32.792 16.767 1.00 24.51 H new ATOM 0 HA HIS A 35 44.226 30.739 16.349 1.00 72.55 H new ATOM 0 HB2 HIS A 35 41.619 31.326 15.668 1.00 40.13 H new ATOM 0 HB3 HIS A 35 42.396 31.351 14.097 1.00 40.13 H new ATOM 0 HD1 HIS A 35 40.363 29.161 14.667 1.00 32.43 H new ATOM 0 HD2 HIS A 35 44.463 28.751 15.426 1.00 20.33 H new ATOM 0 HE1 HIS A 35 40.843 26.664 14.699 1.00 73.34 H new ATOM 529 N ARG A 36 44.469 33.106 14.060 1.00 55.53 N ATOM 530 CA ARG A 36 45.326 33.632 13.004 1.00 12.01 C ATOM 531 C ARG A 36 46.736 33.890 13.527 1.00 52.41 C ATOM 532 O ARG A 36 47.712 33.791 12.783 1.00 21.15 O ATOM 533 CB ARG A 36 44.737 34.924 12.435 1.00 15.12 C ATOM 534 CG ARG A 36 44.060 34.743 11.086 1.00 31.33 C ATOM 535 CD ARG A 36 43.250 35.971 10.700 1.00 64.54 C ATOM 536 NE ARG A 36 41.821 35.681 10.618 1.00 23.44 N ATOM 537 CZ ARG A 36 41.248 35.097 9.572 1.00 62.21 C ATOM 538 NH1 ARG A 36 41.979 34.742 8.524 1.00 52.21 N ATOM 539 NH2 ARG A 36 39.941 34.866 9.572 1.00 4.25 N ATOM 0 H ARG A 36 43.666 33.694 14.283 1.00 55.53 H new ATOM 0 HA ARG A 36 45.382 32.887 12.211 1.00 12.01 H new ATOM 0 HB2 ARG A 36 44.013 35.326 13.144 1.00 15.12 H new ATOM 0 HB3 ARG A 36 45.532 35.663 12.337 1.00 15.12 H new ATOM 0 HG2 ARG A 36 44.813 34.548 10.323 1.00 31.33 H new ATOM 0 HG3 ARG A 36 43.407 33.871 11.119 1.00 31.33 H new ATOM 0 HD2 ARG A 36 43.418 36.761 11.432 1.00 64.54 H new ATOM 0 HD3 ARG A 36 43.599 36.348 9.739 1.00 64.54 H new ATOM 0 HE ARG A 36 41.230 35.941 11.408 1.00 23.44 H new ATOM 0 HH11 ARG A 36 42.984 34.917 8.520 1.00 52.21 H new ATOM 0 HH12 ARG A 36 41.536 34.294 7.722 1.00 52.21 H new ATOM 0 HH21 ARG A 36 39.375 35.137 10.376 1.00 4.25 H new ATOM 0 HH22 ARG A 36 39.502 34.417 8.768 1.00 4.25 H new ATOM 553 N ARG A 37 46.834 34.223 14.810 1.00 71.11 N ATOM 554 CA ARG A 37 48.124 34.497 15.432 1.00 52.35 C ATOM 555 C ARG A 37 48.859 33.200 15.753 1.00 24.31 C ATOM 556 O ARG A 37 50.088 33.139 15.696 1.00 32.21 O ATOM 557 CB ARG A 37 47.934 35.319 16.708 1.00 22.52 C ATOM 558 CG ARG A 37 46.972 36.484 16.546 1.00 61.14 C ATOM 559 CD ARG A 37 47.509 37.517 15.567 1.00 10.25 C ATOM 560 NE ARG A 37 47.674 38.827 16.191 1.00 0.42 N ATOM 561 CZ ARG A 37 48.391 39.810 15.658 1.00 53.35 C ATOM 562 NH1 ARG A 37 49.005 39.632 14.496 1.00 0.22 N ATOM 563 NH2 ARG A 37 48.494 40.975 16.286 1.00 75.43 N ATOM 0 H ARG A 37 46.036 34.310 15.439 1.00 71.11 H new ATOM 0 HA ARG A 37 48.726 35.069 14.726 1.00 52.35 H new ATOM 0 HB2 ARG A 37 47.569 34.665 17.500 1.00 22.52 H new ATOM 0 HB3 ARG A 37 48.902 35.701 17.031 1.00 22.52 H new ATOM 0 HG2 ARG A 37 46.008 36.115 16.196 1.00 61.14 H new ATOM 0 HG3 ARG A 37 46.801 36.953 17.515 1.00 61.14 H new ATOM 0 HD2 ARG A 37 48.468 37.179 15.173 1.00 10.25 H new ATOM 0 HD3 ARG A 37 46.828 37.602 14.720 1.00 10.25 H new ATOM 0 HE ARG A 37 47.213 38.996 17.085 1.00 0.42 H new ATOM 0 HH11 ARG A 37 48.927 38.739 14.010 1.00 0.22 H new ATOM 0 HH12 ARG A 37 49.555 40.388 14.089 1.00 0.22 H new ATOM 0 HH21 ARG A 37 48.022 41.116 17.179 1.00 75.43 H new ATOM 0 HH22 ARG A 37 49.045 41.729 15.875 1.00 75.43 H new ATOM 577 N LYS A 38 48.100 32.164 16.092 1.00 72.51 N ATOM 578 CA LYS A 38 48.678 30.866 16.422 1.00 14.23 C ATOM 579 C LYS A 38 48.989 30.072 15.158 1.00 25.31 C ATOM 580 O LYS A 38 49.830 29.172 15.170 1.00 63.42 O ATOM 581 CB LYS A 38 47.721 30.071 17.314 1.00 4.22 C ATOM 582 CG LYS A 38 48.152 30.016 18.770 1.00 74.22 C ATOM 583 CD LYS A 38 47.480 31.103 19.591 1.00 1.35 C ATOM 584 CE LYS A 38 46.912 30.550 20.889 1.00 13.34 C ATOM 585 NZ LYS A 38 47.986 30.120 21.827 1.00 50.52 N ATOM 0 H LYS A 38 47.082 32.198 16.146 1.00 72.51 H new ATOM 0 HA LYS A 38 49.610 31.037 16.961 1.00 14.23 H new ATOM 0 HB2 LYS A 38 46.728 30.516 17.254 1.00 4.22 H new ATOM 0 HB3 LYS A 38 47.639 29.054 16.929 1.00 4.22 H new ATOM 0 HG2 LYS A 38 47.906 29.039 19.187 1.00 74.22 H new ATOM 0 HG3 LYS A 38 49.234 30.127 18.835 1.00 74.22 H new ATOM 0 HD2 LYS A 38 48.200 31.890 19.814 1.00 1.35 H new ATOM 0 HD3 LYS A 38 46.680 31.559 19.008 1.00 1.35 H new ATOM 0 HE2 LYS A 38 46.295 31.310 21.368 1.00 13.34 H new ATOM 0 HE3 LYS A 38 46.262 29.703 20.669 1.00 13.34 H new ATOM 0 HZ1 LYS A 38 47.557 29.749 22.699 1.00 50.52 H new ATOM 0 HZ2 LYS A 38 48.560 29.377 21.380 1.00 50.52 H new ATOM 0 HZ3 LYS A 38 48.592 30.933 22.058 1.00 50.52 H new ATOM 599 N LEU A 39 48.309 30.411 14.069 1.00 74.41 N ATOM 600 CA LEU A 39 48.514 29.730 12.795 1.00 23.43 C ATOM 601 C LEU A 39 49.610 30.413 11.983 1.00 32.01 C ATOM 602 O LEU A 39 50.219 29.802 11.104 1.00 32.30 O ATOM 603 CB LEU A 39 47.212 29.701 11.994 1.00 71.14 C ATOM 604 CG LEU A 39 46.919 28.406 11.234 1.00 4.33 C ATOM 605 CD1 LEU A 39 48.026 28.113 10.233 1.00 21.14 C ATOM 606 CD2 LEU A 39 46.753 27.245 12.204 1.00 41.31 C ATOM 0 H LEU A 39 47.610 31.154 14.042 1.00 74.41 H new ATOM 0 HA LEU A 39 48.827 28.707 13.004 1.00 23.43 H new ATOM 0 HB2 LEU A 39 46.384 29.893 12.677 1.00 71.14 H new ATOM 0 HB3 LEU A 39 47.231 30.522 11.278 1.00 71.14 H new ATOM 0 HG LEU A 39 45.985 28.532 10.686 1.00 4.33 H new ATOM 0 HD11 LEU A 39 47.801 27.188 9.702 1.00 21.14 H new ATOM 0 HD12 LEU A 39 48.098 28.934 9.519 1.00 21.14 H new ATOM 0 HD13 LEU A 39 48.974 28.007 10.760 1.00 21.14 H new ATOM 0 HD21 LEU A 39 46.545 26.332 11.646 1.00 41.31 H new ATOM 0 HD22 LEU A 39 47.670 27.118 12.780 1.00 41.31 H new ATOM 0 HD23 LEU A 39 45.925 27.453 12.882 1.00 41.31 H new ATOM 618 N LEU A 40 49.857 31.683 12.284 1.00 21.01 N ATOM 619 CA LEU A 40 50.882 32.450 11.584 1.00 75.24 C ATOM 620 C LEU A 40 52.278 32.009 12.010 1.00 2.40 C ATOM 621 O LEU A 40 53.146 31.769 11.171 1.00 2.52 O ATOM 622 CB LEU A 40 50.701 33.945 11.853 1.00 21.32 C ATOM 623 CG LEU A 40 51.791 34.863 11.299 1.00 73.03 C ATOM 624 CD1 LEU A 40 51.257 35.680 10.132 1.00 5.01 C ATOM 625 CD2 LEU A 40 52.325 35.777 12.392 1.00 65.32 C ATOM 0 H LEU A 40 49.362 32.204 13.008 1.00 21.01 H new ATOM 0 HA LEU A 40 50.774 32.264 10.515 1.00 75.24 H new ATOM 0 HB2 LEU A 40 49.744 34.256 11.434 1.00 21.32 H new ATOM 0 HB3 LEU A 40 50.641 34.095 12.931 1.00 21.32 H new ATOM 0 HG LEU A 40 52.612 34.244 10.938 1.00 73.03 H new ATOM 0 HD11 LEU A 40 52.046 36.328 9.750 1.00 5.01 H new ATOM 0 HD12 LEU A 40 50.924 35.009 9.340 1.00 5.01 H new ATOM 0 HD13 LEU A 40 50.418 36.290 10.468 1.00 5.01 H new ATOM 0 HD21 LEU A 40 53.100 36.423 11.980 1.00 65.32 H new ATOM 0 HD22 LEU A 40 51.513 36.389 12.784 1.00 65.32 H new ATOM 0 HD23 LEU A 40 52.746 35.174 13.197 1.00 65.32 H new ATOM 637 N GLN A 41 52.486 31.904 13.319 1.00 70.45 N ATOM 638 CA GLN A 41 53.777 31.490 13.856 1.00 41.35 C ATOM 639 C GLN A 41 54.045 30.019 13.558 1.00 75.40 C ATOM 640 O GLN A 41 55.195 29.585 13.505 1.00 40.21 O ATOM 641 CB GLN A 41 53.827 31.735 15.365 1.00 45.14 C ATOM 642 CG GLN A 41 55.034 32.546 15.809 1.00 13.34 C ATOM 643 CD GLN A 41 56.287 31.704 15.941 1.00 21.12 C ATOM 644 OE1 GLN A 41 56.441 30.945 16.899 1.00 45.51 O ATOM 645 NE2 GLN A 41 57.191 31.832 14.977 1.00 2.41 N ATOM 0 H GLN A 41 51.778 32.100 14.026 1.00 70.45 H new ATOM 0 HA GLN A 41 54.551 32.086 13.372 1.00 41.35 H new ATOM 0 HB2 GLN A 41 52.918 32.254 15.671 1.00 45.14 H new ATOM 0 HB3 GLN A 41 53.835 30.775 15.881 1.00 45.14 H new ATOM 0 HG2 GLN A 41 55.213 33.346 15.091 1.00 13.34 H new ATOM 0 HG3 GLN A 41 54.817 33.019 16.767 1.00 13.34 H new ATOM 0 HE21 GLN A 41 57.022 32.473 14.202 1.00 2.41 H new ATOM 0 HE22 GLN A 41 58.054 31.290 15.012 1.00 2.41 H new ATOM 654 N ALA A 42 52.974 29.255 13.365 1.00 40.00 N ATOM 655 CA ALA A 42 53.093 27.832 13.071 1.00 4.42 C ATOM 656 C ALA A 42 53.265 27.593 11.575 1.00 51.31 C ATOM 657 O ALA A 42 53.882 26.613 11.160 1.00 23.12 O ATOM 658 CB ALA A 42 51.876 27.082 13.591 1.00 3.04 C ATOM 0 H ALA A 42 52.014 29.598 13.407 1.00 40.00 H new ATOM 0 HA ALA A 42 53.982 27.455 13.577 1.00 4.42 H new ATOM 0 HB1 ALA A 42 51.978 26.021 13.364 1.00 3.04 H new ATOM 0 HB2 ALA A 42 51.799 27.217 14.670 1.00 3.04 H new ATOM 0 HB3 ALA A 42 50.977 27.470 13.112 1.00 3.04 H new ATOM 664 N ALA A 43 52.714 28.495 10.769 1.00 11.33 N ATOM 665 CA ALA A 43 52.807 28.383 9.319 1.00 23.41 C ATOM 666 C ALA A 43 54.099 29.007 8.802 1.00 30.10 C ATOM 667 O ALA A 43 54.577 28.662 7.721 1.00 55.51 O ATOM 668 CB ALA A 43 51.602 29.037 8.660 1.00 30.21 C ATOM 0 H ALA A 43 52.198 29.312 11.096 1.00 11.33 H new ATOM 0 HA ALA A 43 52.817 27.324 9.061 1.00 23.41 H new ATOM 0 HB1 ALA A 43 51.685 28.946 7.577 1.00 30.21 H new ATOM 0 HB2 ALA A 43 50.690 28.543 8.997 1.00 30.21 H new ATOM 0 HB3 ALA A 43 51.566 30.092 8.933 1.00 30.21 H new ATOM 674 N ARG A 44 54.659 29.927 9.581 1.00 61.24 N ATOM 675 CA ARG A 44 55.895 30.600 9.200 1.00 53.52 C ATOM 676 C ARG A 44 57.073 29.631 9.227 1.00 1.44 C ATOM 677 O ARG A 44 57.972 29.752 8.397 1.00 51.45 O ATOM 678 CB ARG A 44 56.168 31.779 10.136 1.00 33.13 C ATOM 679 CG ARG A 44 55.452 33.057 9.731 1.00 12.14 C ATOM 680 CD ARG A 44 56.423 34.219 9.590 1.00 70.30 C ATOM 681 NE ARG A 44 57.009 34.282 8.254 1.00 41.42 N ATOM 682 CZ ARG A 44 57.984 35.120 7.918 1.00 23.43 C ATOM 683 NH1 ARG A 44 58.480 35.959 8.817 1.00 64.12 N ATOM 684 NH2 ARG A 44 58.466 35.118 6.682 1.00 73.13 N ATOM 0 H ARG A 44 54.277 30.223 10.479 1.00 61.24 H new ATOM 0 HA ARG A 44 55.777 30.973 8.182 1.00 53.52 H new ATOM 0 HB2 ARG A 44 55.864 31.507 11.147 1.00 33.13 H new ATOM 0 HB3 ARG A 44 57.241 31.968 10.165 1.00 33.13 H new ATOM 0 HG2 ARG A 44 54.931 32.900 8.786 1.00 12.14 H new ATOM 0 HG3 ARG A 44 54.695 33.303 10.475 1.00 12.14 H new ATOM 0 HD2 ARG A 44 55.904 35.153 9.803 1.00 70.30 H new ATOM 0 HD3 ARG A 44 57.217 34.120 10.330 1.00 70.30 H new ATOM 0 HE ARG A 44 56.650 33.648 7.540 1.00 41.42 H new ATOM 0 HH11 ARG A 44 58.113 35.962 9.769 1.00 64.12 H new ATOM 0 HH12 ARG A 44 59.228 36.601 8.557 1.00 64.12 H new ATOM 0 HH21 ARG A 44 58.088 34.473 5.988 1.00 73.13 H new ATOM 0 HH22 ARG A 44 59.214 35.762 6.425 1.00 73.13 H new HETATM 698 N NH2 A 45 57.044 28.702 10.172 1.00 41.24 N TER 701 NH2 A 45