USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 325 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 ASN : amide:sc= -0.113 K(o=0.27,f=-4.9!) USER MOD Set 1.2: A 13 LYS NZ :NH3+ -170:sc= 0.612 (180deg=0.304) USER MOD Set 1.3: A 14 HIS : no HD1:sc= -0.232 X(o=0.27,f=0.55) USER MOD Single : A 1 SER N :NH3+ 136:sc= 0.0113 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.0316 X(o=-0.032,f=-0.041) USER MOD Single : A 8 MET CE :methyl -145:sc= -0.0105 (180deg=-0.835) USER MOD Single : A 9 HIS : no HE2:sc= -0.209 X(o=-0.21,f=-0.61) USER MOD Single : A 16 ASN : amide:sc= -0.626 K(o=-0.63,f=-2.7!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -174:sc= -0.489 (180deg=-0.651) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.0452 K(o=-0.045,f=-0.61) USER MOD Single : A 32 HIS : no HD1:sc=-0.00904 X(o=-0.009,f=-0.22) USER MOD Single : A 33 ASN : amide:sc= 0.318 X(o=0.32,f=-0.0065) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 18.952 2.733 -20.883 1.00 0.00 N ATOM 2 CA SER A 1 18.715 3.863 -19.924 1.00 0.00 C ATOM 3 C SER A 1 19.991 4.144 -19.108 1.00 0.00 C ATOM 4 O SER A 1 20.693 3.227 -18.713 1.00 0.00 O ATOM 5 CB SER A 1 17.574 3.501 -18.962 1.00 0.00 C ATOM 6 OG SER A 1 16.331 3.617 -19.645 1.00 0.00 O ATOM 0 H1 SER A 1 18.139 2.085 -20.864 1.00 0.00 H new ATOM 0 H2 SER A 1 19.070 3.112 -21.844 1.00 0.00 H new ATOM 0 H3 SER A 1 19.812 2.218 -20.606 1.00 0.00 H new ATOM 0 HA SER A 1 18.447 4.752 -20.494 1.00 0.00 H new ATOM 0 HB2 SER A 1 17.705 2.485 -18.590 1.00 0.00 H new ATOM 0 HB3 SER A 1 17.589 4.162 -18.095 1.00 0.00 H new ATOM 0 HG SER A 1 15.600 3.385 -19.035 1.00 0.00 H new ATOM 14 N VAL A 2 20.280 5.410 -18.846 1.00 0.00 N ATOM 15 CA VAL A 2 21.508 5.775 -18.039 1.00 0.00 C ATOM 16 C VAL A 2 21.309 5.388 -16.553 1.00 0.00 C ATOM 17 O VAL A 2 22.249 4.970 -15.899 1.00 0.00 O ATOM 18 CB VAL A 2 21.834 7.290 -18.159 1.00 0.00 C ATOM 19 CG1 VAL A 2 22.209 7.626 -19.607 1.00 0.00 C ATOM 20 CG2 VAL A 2 20.639 8.162 -17.732 1.00 0.00 C ATOM 0 H VAL A 2 19.720 6.204 -19.155 1.00 0.00 H new ATOM 0 HA VAL A 2 22.352 5.216 -18.443 1.00 0.00 H new ATOM 0 HB VAL A 2 22.670 7.503 -17.493 1.00 0.00 H new ATOM 0 HG11 VAL A 2 22.437 8.689 -19.687 1.00 0.00 H new ATOM 0 HG12 VAL A 2 23.083 7.045 -19.901 1.00 0.00 H new ATOM 0 HG13 VAL A 2 21.374 7.384 -20.265 1.00 0.00 H new ATOM 0 HG21 VAL A 2 20.904 9.215 -17.829 1.00 0.00 H new ATOM 0 HG22 VAL A 2 19.783 7.943 -18.370 1.00 0.00 H new ATOM 0 HG23 VAL A 2 20.384 7.946 -16.695 1.00 0.00 H new ATOM 30 N SER A 3 20.096 5.517 -16.026 1.00 0.00 N ATOM 31 CA SER A 3 19.824 5.151 -14.592 1.00 0.00 C ATOM 32 C SER A 3 18.878 3.927 -14.522 1.00 0.00 C ATOM 33 O SER A 3 18.415 3.429 -15.541 1.00 0.00 O ATOM 34 CB SER A 3 19.179 6.352 -13.882 1.00 0.00 C ATOM 35 OG SER A 3 19.333 6.210 -12.472 1.00 0.00 O ATOM 0 H SER A 3 19.284 5.863 -16.537 1.00 0.00 H new ATOM 0 HA SER A 3 20.762 4.893 -14.100 1.00 0.00 H new ATOM 0 HB2 SER A 3 19.644 7.279 -14.218 1.00 0.00 H new ATOM 0 HB3 SER A 3 18.121 6.415 -14.139 1.00 0.00 H new ATOM 0 HG SER A 3 18.923 6.977 -12.019 1.00 0.00 H new ATOM 41 N GLU A 4 18.577 3.456 -13.319 1.00 0.00 N ATOM 42 CA GLU A 4 17.652 2.281 -13.142 1.00 0.00 C ATOM 43 C GLU A 4 16.175 2.710 -13.331 1.00 0.00 C ATOM 44 O GLU A 4 15.326 1.858 -13.533 1.00 0.00 O ATOM 45 CB GLU A 4 17.839 1.700 -11.729 1.00 0.00 C ATOM 46 CG GLU A 4 17.243 0.282 -11.650 1.00 0.00 C ATOM 47 CD GLU A 4 16.139 0.235 -10.584 1.00 0.00 C ATOM 48 OE1 GLU A 4 14.995 0.494 -10.924 1.00 0.00 O ATOM 49 OE2 GLU A 4 16.456 -0.059 -9.446 1.00 0.00 O ATOM 0 H GLU A 4 18.939 3.843 -12.448 1.00 0.00 H new ATOM 0 HA GLU A 4 17.893 1.529 -13.893 1.00 0.00 H new ATOM 0 HB2 GLU A 4 18.899 1.670 -11.478 1.00 0.00 H new ATOM 0 HB3 GLU A 4 17.356 2.346 -10.996 1.00 0.00 H new ATOM 0 HG2 GLU A 4 16.836 -0.005 -12.620 1.00 0.00 H new ATOM 0 HG3 GLU A 4 18.025 -0.437 -11.407 1.00 0.00 H new ATOM 56 N ILE A 5 15.868 4.017 -13.253 1.00 0.00 N ATOM 57 CA ILE A 5 14.458 4.552 -13.411 1.00 0.00 C ATOM 58 C ILE A 5 13.704 4.415 -12.069 1.00 0.00 C ATOM 59 O ILE A 5 13.238 5.406 -11.536 1.00 0.00 O ATOM 60 CB ILE A 5 13.682 3.848 -14.561 1.00 0.00 C ATOM 61 CG1 ILE A 5 14.522 3.814 -15.866 1.00 0.00 C ATOM 62 CG2 ILE A 5 12.368 4.587 -14.827 1.00 0.00 C ATOM 63 CD1 ILE A 5 15.033 5.214 -16.243 1.00 0.00 C ATOM 0 H ILE A 5 16.564 4.743 -13.082 1.00 0.00 H new ATOM 0 HA ILE A 5 14.525 5.605 -13.686 1.00 0.00 H new ATOM 0 HB ILE A 5 13.478 2.823 -14.252 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.368 3.139 -15.738 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.916 3.415 -16.680 1.00 0.00 H new ATOM 0 HG21 ILE A 5 11.828 4.090 -15.633 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.758 4.581 -13.924 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.581 5.617 -15.114 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.617 5.153 -17.161 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.185 5.882 -16.396 1.00 0.00 H new ATOM 0 HD13 ILE A 5 15.660 5.601 -15.440 1.00 0.00 H new ATOM 75 N GLN A 6 13.616 3.202 -11.520 1.00 0.00 N ATOM 76 CA GLN A 6 12.931 2.934 -10.193 1.00 0.00 C ATOM 77 C GLN A 6 11.406 3.213 -10.235 1.00 0.00 C ATOM 78 O GLN A 6 10.624 2.290 -10.096 1.00 0.00 O ATOM 79 CB GLN A 6 13.594 3.755 -9.065 1.00 0.00 C ATOM 80 CG GLN A 6 14.697 2.920 -8.395 1.00 0.00 C ATOM 81 CD GLN A 6 14.070 1.922 -7.411 1.00 0.00 C ATOM 82 OE1 GLN A 6 13.671 2.293 -6.325 1.00 0.00 O ATOM 83 NE2 GLN A 6 13.965 0.663 -7.742 1.00 0.00 N ATOM 0 H GLN A 6 14.004 2.365 -11.955 1.00 0.00 H new ATOM 0 HA GLN A 6 13.054 1.871 -9.988 1.00 0.00 H new ATOM 0 HB2 GLN A 6 14.017 4.674 -9.471 1.00 0.00 H new ATOM 0 HB3 GLN A 6 12.847 4.047 -8.327 1.00 0.00 H new ATOM 0 HG2 GLN A 6 15.272 2.386 -9.152 1.00 0.00 H new ATOM 0 HG3 GLN A 6 15.392 3.574 -7.870 1.00 0.00 H new ATOM 0 HE21 GLN A 6 14.298 0.346 -8.652 1.00 0.00 H new ATOM 0 HE22 GLN A 6 13.550 -0.003 -7.090 1.00 0.00 H new ATOM 92 N LEU A 7 10.980 4.461 -10.402 1.00 0.00 N ATOM 93 CA LEU A 7 9.504 4.791 -10.433 1.00 0.00 C ATOM 94 C LEU A 7 8.849 4.163 -11.677 1.00 0.00 C ATOM 95 O LEU A 7 7.980 3.317 -11.550 1.00 0.00 O ATOM 96 CB LEU A 7 9.305 6.328 -10.455 1.00 0.00 C ATOM 97 CG LEU A 7 8.934 6.872 -9.058 1.00 0.00 C ATOM 98 CD1 LEU A 7 7.593 6.285 -8.594 1.00 0.00 C ATOM 99 CD2 LEU A 7 10.030 6.525 -8.039 1.00 0.00 C ATOM 0 H LEU A 7 11.597 5.265 -10.518 1.00 0.00 H new ATOM 0 HA LEU A 7 9.033 4.383 -9.539 1.00 0.00 H new ATOM 0 HB2 LEU A 7 10.219 6.809 -10.803 1.00 0.00 H new ATOM 0 HB3 LEU A 7 8.520 6.584 -11.166 1.00 0.00 H new ATOM 0 HG LEU A 7 8.843 7.956 -9.127 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.346 6.678 -7.608 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.811 6.561 -9.301 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.669 5.199 -8.543 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.753 6.915 -7.060 1.00 0.00 H new ATOM 0 HD22 LEU A 7 10.142 5.442 -7.980 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.974 6.971 -8.354 1.00 0.00 H new ATOM 111 N MET A 8 9.276 4.556 -12.871 1.00 0.00 N ATOM 112 CA MET A 8 8.699 3.969 -14.138 1.00 0.00 C ATOM 113 C MET A 8 9.105 2.478 -14.285 1.00 0.00 C ATOM 114 O MET A 8 8.428 1.723 -14.962 1.00 0.00 O ATOM 115 CB MET A 8 9.194 4.768 -15.360 1.00 0.00 C ATOM 116 CG MET A 8 8.084 5.705 -15.859 1.00 0.00 C ATOM 117 SD MET A 8 8.662 7.423 -15.799 1.00 0.00 S ATOM 118 CE MET A 8 8.526 7.662 -14.009 1.00 0.00 C ATOM 0 H MET A 8 10.000 5.259 -13.019 1.00 0.00 H new ATOM 0 HA MET A 8 7.612 4.030 -14.083 1.00 0.00 H new ATOM 0 HB2 MET A 8 10.078 5.347 -15.092 1.00 0.00 H new ATOM 0 HB3 MET A 8 9.490 4.085 -16.156 1.00 0.00 H new ATOM 0 HG2 MET A 8 7.803 5.441 -16.879 1.00 0.00 H new ATOM 0 HG3 MET A 8 7.193 5.589 -15.243 1.00 0.00 H new ATOM 0 HE1 MET A 8 8.224 8.688 -13.801 1.00 0.00 H new ATOM 0 HE2 MET A 8 7.782 6.975 -13.606 1.00 0.00 H new ATOM 0 HE3 MET A 8 9.491 7.466 -13.541 1.00 0.00 H new ATOM 128 N HIS A 9 10.189 2.053 -13.644 1.00 0.00 N ATOM 129 CA HIS A 9 10.630 0.621 -13.720 1.00 0.00 C ATOM 130 C HIS A 9 9.742 -0.242 -12.796 1.00 0.00 C ATOM 131 O HIS A 9 9.232 -1.272 -13.209 1.00 0.00 O ATOM 132 CB HIS A 9 12.104 0.533 -13.264 1.00 0.00 C ATOM 133 CG HIS A 9 12.687 -0.847 -13.484 1.00 0.00 C ATOM 134 ND1 HIS A 9 14.018 -1.119 -13.217 1.00 0.00 N ATOM 135 CD2 HIS A 9 12.149 -2.035 -13.927 1.00 0.00 C ATOM 136 CE1 HIS A 9 14.234 -2.417 -13.493 1.00 0.00 C ATOM 137 NE2 HIS A 9 13.128 -3.022 -13.929 1.00 0.00 N ATOM 0 H HIS A 9 10.784 2.650 -13.070 1.00 0.00 H new ATOM 0 HA HIS A 9 10.538 0.254 -14.742 1.00 0.00 H new ATOM 0 HB2 HIS A 9 12.696 1.267 -13.810 1.00 0.00 H new ATOM 0 HB3 HIS A 9 12.172 0.791 -12.207 1.00 0.00 H new ATOM 0 HD1 HIS A 9 14.710 -0.454 -12.873 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.122 -2.178 -14.227 1.00 0.00 H new ATOM 0 HE1 HIS A 9 15.188 -2.910 -13.376 1.00 0.00 H new ATOM 145 N ASN A 10 9.580 0.165 -11.548 1.00 0.00 N ATOM 146 CA ASN A 10 8.765 -0.629 -10.569 1.00 0.00 C ATOM 147 C ASN A 10 7.614 0.239 -10.014 1.00 0.00 C ATOM 148 O ASN A 10 7.798 1.019 -9.091 1.00 0.00 O ATOM 149 CB ASN A 10 9.678 -1.118 -9.414 1.00 0.00 C ATOM 150 CG ASN A 10 11.059 -1.543 -9.956 1.00 0.00 C ATOM 151 OD1 ASN A 10 11.224 -2.644 -10.434 1.00 0.00 O ATOM 152 ND2 ASN A 10 12.058 -0.702 -9.916 1.00 0.00 N ATOM 0 H ASN A 10 9.983 1.021 -11.168 1.00 0.00 H new ATOM 0 HA ASN A 10 8.334 -1.494 -11.073 1.00 0.00 H new ATOM 0 HB2 ASN A 10 9.799 -0.323 -8.678 1.00 0.00 H new ATOM 0 HB3 ASN A 10 9.208 -1.958 -8.902 1.00 0.00 H new ATOM 0 HD21 ASN A 10 12.969 -0.974 -10.286 1.00 0.00 H new ATOM 0 HD22 ASN A 10 11.927 0.227 -9.515 1.00 0.00 H new ATOM 159 N LEU A 11 6.426 0.090 -10.577 1.00 0.00 N ATOM 160 CA LEU A 11 5.224 0.874 -10.106 1.00 0.00 C ATOM 161 C LEU A 11 4.041 -0.099 -9.920 1.00 0.00 C ATOM 162 O LEU A 11 3.624 -0.758 -10.862 1.00 0.00 O ATOM 163 CB LEU A 11 4.865 1.989 -11.119 1.00 0.00 C ATOM 164 CG LEU A 11 4.702 1.429 -12.550 1.00 0.00 C ATOM 165 CD1 LEU A 11 3.274 1.675 -13.044 1.00 0.00 C ATOM 166 CD2 LEU A 11 5.687 2.129 -13.489 1.00 0.00 C ATOM 0 H LEU A 11 6.237 -0.548 -11.350 1.00 0.00 H new ATOM 0 HA LEU A 11 5.452 1.357 -9.156 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.940 2.476 -10.811 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.644 2.751 -11.113 1.00 0.00 H new ATOM 0 HG LEU A 11 4.903 0.358 -12.539 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.165 1.278 -14.053 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.568 1.176 -12.380 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.071 2.746 -13.051 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.571 1.733 -14.498 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.486 3.200 -13.494 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.706 1.952 -13.145 1.00 0.00 H new ATOM 178 N GLY A 12 3.527 -0.217 -8.700 1.00 0.00 N ATOM 179 CA GLY A 12 2.393 -1.177 -8.411 1.00 0.00 C ATOM 180 C GLY A 12 2.793 -2.597 -8.869 1.00 0.00 C ATOM 181 O GLY A 12 2.035 -3.263 -9.551 1.00 0.00 O ATOM 0 H GLY A 12 3.848 0.314 -7.891 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.165 -1.178 -7.345 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.490 -0.857 -8.930 1.00 0.00 H new ATOM 185 N LYS A 13 4.004 -3.034 -8.534 1.00 0.00 N ATOM 186 CA LYS A 13 4.502 -4.379 -8.985 1.00 0.00 C ATOM 187 C LYS A 13 4.893 -5.262 -7.782 1.00 0.00 C ATOM 188 O LYS A 13 4.382 -6.360 -7.637 1.00 0.00 O ATOM 189 CB LYS A 13 5.727 -4.155 -9.890 1.00 0.00 C ATOM 190 CG LYS A 13 5.973 -5.385 -10.777 1.00 0.00 C ATOM 191 CD LYS A 13 7.464 -5.478 -11.131 1.00 0.00 C ATOM 192 CE LYS A 13 7.828 -4.401 -12.168 1.00 0.00 C ATOM 193 NZ LYS A 13 9.266 -4.025 -12.025 1.00 0.00 N ATOM 0 H LYS A 13 4.665 -2.506 -7.964 1.00 0.00 H new ATOM 0 HA LYS A 13 3.710 -4.895 -9.528 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.570 -3.275 -10.514 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.607 -3.959 -9.278 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.656 -6.289 -10.258 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.377 -5.314 -11.687 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.068 -5.348 -10.233 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.691 -6.468 -11.528 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.639 -4.774 -13.175 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.198 -3.523 -12.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.465 -3.185 -12.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.472 -3.813 -11.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.864 -4.814 -12.342 1.00 0.00 H new ATOM 207 N HIS A 14 5.803 -4.803 -6.938 1.00 0.00 N ATOM 208 CA HIS A 14 6.248 -5.626 -5.751 1.00 0.00 C ATOM 209 C HIS A 14 5.310 -5.425 -4.541 1.00 0.00 C ATOM 210 O HIS A 14 5.264 -6.274 -3.666 1.00 0.00 O ATOM 211 CB HIS A 14 7.680 -5.235 -5.341 1.00 0.00 C ATOM 212 CG HIS A 14 8.618 -5.387 -6.510 1.00 0.00 C ATOM 213 ND1 HIS A 14 9.052 -4.301 -7.253 1.00 0.00 N ATOM 214 CD2 HIS A 14 9.208 -6.490 -7.076 1.00 0.00 C ATOM 215 CE1 HIS A 14 9.864 -4.771 -8.217 1.00 0.00 C ATOM 216 NE2 HIS A 14 9.993 -6.098 -8.155 1.00 0.00 N ATOM 0 H HIS A 14 6.257 -3.893 -7.021 1.00 0.00 H new ATOM 0 HA HIS A 14 6.216 -6.674 -6.049 1.00 0.00 H new ATOM 0 HB2 HIS A 14 7.695 -4.205 -4.985 1.00 0.00 H new ATOM 0 HB3 HIS A 14 8.013 -5.863 -4.515 1.00 0.00 H new ATOM 0 HD2 HIS A 14 9.082 -7.507 -6.735 1.00 0.00 H new ATOM 0 HE1 HIS A 14 10.353 -4.149 -8.953 1.00 0.00 H new ATOM 0 HE2 HIS A 14 10.548 -6.696 -8.767 1.00 0.00 H new ATOM 224 N LEU A 15 4.577 -4.310 -4.480 1.00 0.00 N ATOM 225 CA LEU A 15 3.644 -4.023 -3.332 1.00 0.00 C ATOM 226 C LEU A 15 4.445 -3.936 -2.025 1.00 0.00 C ATOM 227 O LEU A 15 4.484 -4.863 -1.228 1.00 0.00 O ATOM 228 CB LEU A 15 2.525 -5.081 -3.251 1.00 0.00 C ATOM 229 CG LEU A 15 1.590 -4.936 -4.465 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.483 -5.983 -4.386 1.00 0.00 C ATOM 231 CD2 LEU A 15 0.954 -3.538 -4.486 1.00 0.00 C ATOM 0 H LEU A 15 4.595 -3.582 -5.195 1.00 0.00 H new ATOM 0 HA LEU A 15 3.157 -3.062 -3.498 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.957 -6.081 -3.229 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.960 -4.958 -2.327 1.00 0.00 H new ATOM 0 HG LEU A 15 2.175 -5.079 -5.374 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.178 -5.879 -5.246 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.924 -6.980 -4.386 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.089 -5.839 -3.469 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.296 -3.451 -5.350 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.377 -3.387 -3.574 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.737 -2.783 -4.549 1.00 0.00 H new ATOM 243 N ASN A 16 5.096 -2.805 -1.824 1.00 0.00 N ATOM 244 CA ASN A 16 5.931 -2.590 -0.593 1.00 0.00 C ATOM 245 C ASN A 16 5.410 -1.362 0.179 1.00 0.00 C ATOM 246 O ASN A 16 4.959 -1.492 1.305 1.00 0.00 O ATOM 247 CB ASN A 16 7.411 -2.378 -0.987 1.00 0.00 C ATOM 248 CG ASN A 16 7.872 -3.446 -1.996 1.00 0.00 C ATOM 249 OD1 ASN A 16 8.346 -3.115 -3.061 1.00 0.00 O ATOM 250 ND2 ASN A 16 7.752 -4.717 -1.709 1.00 0.00 N ATOM 0 H ASN A 16 5.082 -2.015 -2.469 1.00 0.00 H new ATOM 0 HA ASN A 16 5.860 -3.471 0.045 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.537 -1.385 -1.419 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.038 -2.420 -0.096 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.057 -5.422 -2.380 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.354 -5.002 -0.814 1.00 0.00 H new ATOM 257 N SER A 17 5.463 -0.179 -0.419 1.00 0.00 N ATOM 258 CA SER A 17 4.970 1.066 0.270 1.00 0.00 C ATOM 259 C SER A 17 4.149 1.903 -0.724 1.00 0.00 C ATOM 260 O SER A 17 2.943 2.015 -0.578 1.00 0.00 O ATOM 261 CB SER A 17 6.164 1.876 0.798 1.00 0.00 C ATOM 262 OG SER A 17 6.749 1.189 1.898 1.00 0.00 O ATOM 0 H SER A 17 5.829 -0.028 -1.359 1.00 0.00 H new ATOM 0 HA SER A 17 4.337 0.794 1.114 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.902 2.015 0.008 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.837 2.869 1.107 1.00 0.00 H new ATOM 0 HG SER A 17 7.512 1.703 2.236 1.00 0.00 H new ATOM 268 N MET A 18 4.785 2.459 -1.750 1.00 0.00 N ATOM 269 CA MET A 18 4.041 3.263 -2.788 1.00 0.00 C ATOM 270 C MET A 18 3.147 2.318 -3.629 1.00 0.00 C ATOM 271 O MET A 18 2.088 2.711 -4.087 1.00 0.00 O ATOM 272 CB MET A 18 5.044 3.982 -3.706 1.00 0.00 C ATOM 273 CG MET A 18 4.375 5.195 -4.367 1.00 0.00 C ATOM 274 SD MET A 18 4.913 5.314 -6.092 1.00 0.00 S ATOM 275 CE MET A 18 4.735 7.106 -6.266 1.00 0.00 C ATOM 0 H MET A 18 5.790 2.387 -1.908 1.00 0.00 H new ATOM 0 HA MET A 18 3.417 4.005 -2.291 1.00 0.00 H new ATOM 0 HB2 MET A 18 5.911 4.304 -3.129 1.00 0.00 H new ATOM 0 HB3 MET A 18 5.407 3.295 -4.471 1.00 0.00 H new ATOM 0 HG2 MET A 18 3.290 5.097 -4.319 1.00 0.00 H new ATOM 0 HG3 MET A 18 4.637 6.106 -3.829 1.00 0.00 H new ATOM 0 HE1 MET A 18 5.020 7.404 -7.275 1.00 0.00 H new ATOM 0 HE2 MET A 18 3.698 7.388 -6.084 1.00 0.00 H new ATOM 0 HE3 MET A 18 5.380 7.607 -5.544 1.00 0.00 H new ATOM 285 N GLU A 19 3.560 1.073 -3.803 1.00 0.00 N ATOM 286 CA GLU A 19 2.739 0.076 -4.569 1.00 0.00 C ATOM 287 C GLU A 19 1.623 -0.449 -3.641 1.00 0.00 C ATOM 288 O GLU A 19 0.492 -0.610 -4.068 1.00 0.00 O ATOM 289 CB GLU A 19 3.621 -1.101 -5.027 1.00 0.00 C ATOM 290 CG GLU A 19 4.915 -0.608 -5.697 1.00 0.00 C ATOM 291 CD GLU A 19 6.126 -1.199 -4.968 1.00 0.00 C ATOM 292 OE1 GLU A 19 6.398 -0.765 -3.856 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.752 -2.081 -5.531 1.00 0.00 O ATOM 0 H GLU A 19 4.441 0.707 -3.441 1.00 0.00 H new ATOM 0 HA GLU A 19 2.310 0.553 -5.450 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.869 -1.726 -4.169 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.063 -1.725 -5.725 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.929 -0.903 -6.746 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.958 0.481 -5.672 1.00 0.00 H new ATOM 300 N ARG A 20 1.943 -0.714 -2.371 1.00 0.00 N ATOM 301 CA ARG A 20 0.917 -1.235 -1.397 1.00 0.00 C ATOM 302 C ARG A 20 -0.221 -0.232 -1.201 1.00 0.00 C ATOM 303 O ARG A 20 -1.362 -0.580 -1.400 1.00 0.00 O ATOM 304 CB ARG A 20 1.571 -1.554 -0.043 1.00 0.00 C ATOM 305 CG ARG A 20 2.203 -2.948 -0.096 1.00 0.00 C ATOM 306 CD ARG A 20 1.621 -3.841 1.000 1.00 0.00 C ATOM 307 NE ARG A 20 1.814 -5.274 0.618 1.00 0.00 N ATOM 308 CZ ARG A 20 0.799 -6.098 0.601 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.079 -6.226 -0.488 1.00 0.00 N ATOM 310 NH2 ARG A 20 0.503 -6.790 1.674 1.00 0.00 N ATOM 0 H ARG A 20 2.876 -0.588 -1.978 1.00 0.00 H new ATOM 0 HA ARG A 20 0.499 -2.151 -1.816 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.330 -0.808 0.191 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.826 -1.511 0.752 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.025 -3.398 -1.073 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.283 -2.869 0.026 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.111 -3.636 1.952 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.561 -3.628 1.135 1.00 0.00 H new ATOM 0 HE ARG A 20 2.744 -5.611 0.369 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.311 -5.683 -1.320 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.713 -6.868 -0.503 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.064 -6.685 2.519 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.288 -7.434 1.664 1.00 0.00 H new ATOM 324 N VAL A 21 0.085 0.998 -0.833 1.00 0.00 N ATOM 325 CA VAL A 21 -0.975 2.069 -0.638 1.00 0.00 C ATOM 326 C VAL A 21 -1.967 2.091 -1.845 1.00 0.00 C ATOM 327 O VAL A 21 -3.165 2.234 -1.657 1.00 0.00 O ATOM 328 CB VAL A 21 -0.266 3.435 -0.486 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.599 3.707 -1.723 1.00 0.00 C ATOM 330 CG2 VAL A 21 -1.294 4.562 -0.311 1.00 0.00 C ATOM 0 H VAL A 21 1.038 1.315 -0.655 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.557 1.854 0.258 1.00 0.00 H new ATOM 0 HB VAL A 21 0.367 3.404 0.401 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.098 4.670 -1.614 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.347 2.921 -1.824 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.032 3.724 -2.612 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.775 5.515 -0.206 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.946 4.598 -1.184 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.892 4.374 0.581 1.00 0.00 H new ATOM 340 N GLU A 22 -1.466 1.908 -3.067 1.00 0.00 N ATOM 341 CA GLU A 22 -2.350 1.869 -4.285 1.00 0.00 C ATOM 342 C GLU A 22 -3.200 0.581 -4.229 1.00 0.00 C ATOM 343 O GLU A 22 -4.397 0.624 -4.469 1.00 0.00 O ATOM 344 CB GLU A 22 -1.466 1.885 -5.550 1.00 0.00 C ATOM 345 CG GLU A 22 -2.318 1.726 -6.824 1.00 0.00 C ATOM 346 CD GLU A 22 -2.184 0.295 -7.366 1.00 0.00 C ATOM 347 OE1 GLU A 22 -1.176 0.008 -7.992 1.00 0.00 O ATOM 348 OE2 GLU A 22 -3.090 -0.491 -7.145 1.00 0.00 O ATOM 0 H GLU A 22 -0.473 1.784 -3.263 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.012 2.735 -4.313 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.908 2.820 -5.596 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.733 1.080 -5.496 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.363 1.944 -6.603 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.996 2.442 -7.580 1.00 0.00 H new ATOM 355 N TRP A 23 -2.584 -0.548 -3.879 1.00 0.00 N ATOM 356 CA TRP A 23 -3.326 -1.853 -3.752 1.00 0.00 C ATOM 357 C TRP A 23 -4.488 -1.676 -2.746 1.00 0.00 C ATOM 358 O TRP A 23 -5.594 -2.100 -3.015 1.00 0.00 O ATOM 359 CB TRP A 23 -2.338 -2.970 -3.270 1.00 0.00 C ATOM 360 CG TRP A 23 -3.027 -4.000 -2.397 1.00 0.00 C ATOM 361 CD1 TRP A 23 -4.038 -4.791 -2.793 1.00 0.00 C ATOM 362 CD2 TRP A 23 -2.802 -4.317 -0.996 1.00 0.00 C ATOM 363 NE1 TRP A 23 -4.431 -5.596 -1.747 1.00 0.00 N ATOM 364 CE2 TRP A 23 -3.701 -5.340 -0.613 1.00 0.00 C ATOM 365 CE3 TRP A 23 -1.913 -3.834 -0.036 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -3.715 -5.858 0.679 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -1.930 -4.345 1.265 1.00 0.00 C ATOM 368 CH2 TRP A 23 -2.827 -5.355 1.625 1.00 0.00 C ATOM 0 H TRP A 23 -1.586 -0.611 -3.676 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.737 -2.149 -4.717 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.899 -3.465 -4.137 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.518 -2.514 -2.715 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.476 -4.795 -3.780 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.172 -6.295 -1.807 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.207 -3.060 -0.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.408 -6.642 0.945 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.242 -3.955 2.001 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.831 -5.743 2.633 1.00 0.00 H new ATOM 379 N LEU A 24 -4.226 -1.065 -1.594 1.00 0.00 N ATOM 380 CA LEU A 24 -5.299 -0.867 -0.555 1.00 0.00 C ATOM 381 C LEU A 24 -6.488 -0.100 -1.162 1.00 0.00 C ATOM 382 O LEU A 24 -7.627 -0.453 -0.931 1.00 0.00 O ATOM 383 CB LEU A 24 -4.753 -0.068 0.650 1.00 0.00 C ATOM 384 CG LEU A 24 -3.973 -0.970 1.636 1.00 0.00 C ATOM 385 CD1 LEU A 24 -4.598 -2.379 1.742 1.00 0.00 C ATOM 386 CD2 LEU A 24 -2.531 -1.099 1.161 1.00 0.00 C ATOM 0 H LEU A 24 -3.311 -0.697 -1.335 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.625 -1.850 -0.217 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.100 0.728 0.292 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.581 0.411 1.173 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.015 -0.507 2.622 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.021 -2.981 2.444 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.626 -2.295 2.095 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.589 -2.856 0.762 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.976 -1.734 1.852 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.514 -1.544 0.166 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.070 -0.112 1.125 1.00 0.00 H new ATOM 398 N ARG A 25 -6.215 0.933 -1.952 1.00 0.00 N ATOM 399 CA ARG A 25 -7.308 1.733 -2.613 1.00 0.00 C ATOM 400 C ARG A 25 -8.156 0.818 -3.520 1.00 0.00 C ATOM 401 O ARG A 25 -9.374 0.882 -3.495 1.00 0.00 O ATOM 402 CB ARG A 25 -6.678 2.855 -3.453 1.00 0.00 C ATOM 403 CG ARG A 25 -6.362 4.056 -2.555 1.00 0.00 C ATOM 404 CD ARG A 25 -5.034 4.686 -2.987 1.00 0.00 C ATOM 405 NE ARG A 25 -4.451 5.440 -1.839 1.00 0.00 N ATOM 406 CZ ARG A 25 -4.679 6.723 -1.707 1.00 0.00 C ATOM 407 NH1 ARG A 25 -3.885 7.591 -2.288 1.00 0.00 N ATOM 408 NH2 ARG A 25 -5.700 7.134 -0.997 1.00 0.00 N ATOM 0 H ARG A 25 -5.270 1.254 -2.165 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.952 2.166 -1.847 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.767 2.496 -3.932 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.360 3.153 -4.249 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.163 4.792 -2.620 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.304 3.739 -1.514 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.342 3.912 -3.318 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.193 5.355 -3.833 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.872 4.954 -1.154 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.092 7.266 -2.841 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.061 8.591 -2.187 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.315 6.455 -0.548 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.880 8.133 -0.893 1.00 0.00 H new ATOM 422 N LYS A 26 -7.516 -0.049 -4.296 1.00 0.00 N ATOM 423 CA LYS A 26 -8.268 -0.999 -5.191 1.00 0.00 C ATOM 424 C LYS A 26 -8.959 -2.081 -4.338 1.00 0.00 C ATOM 425 O LYS A 26 -10.092 -2.435 -4.597 1.00 0.00 O ATOM 426 CB LYS A 26 -7.295 -1.669 -6.178 1.00 0.00 C ATOM 427 CG LYS A 26 -7.229 -0.860 -7.481 1.00 0.00 C ATOM 428 CD LYS A 26 -6.169 0.243 -7.361 1.00 0.00 C ATOM 429 CE LYS A 26 -6.843 1.589 -7.066 1.00 0.00 C ATOM 430 NZ LYS A 26 -5.806 2.591 -6.682 1.00 0.00 N ATOM 0 H LYS A 26 -6.501 -0.135 -4.343 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.020 -0.441 -5.749 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.303 -1.738 -5.733 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.622 -2.687 -6.389 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.988 -1.518 -8.316 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.203 -0.419 -7.694 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.465 -0.003 -6.566 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.595 0.309 -8.285 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.390 1.934 -7.943 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.570 1.475 -6.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.269 3.473 -6.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.236 2.217 -5.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.189 2.782 -7.497 1.00 0.00 H new ATOM 444 N LYS A 27 -8.280 -2.589 -3.317 1.00 0.00 N ATOM 445 CA LYS A 27 -8.868 -3.639 -2.416 1.00 0.00 C ATOM 446 C LYS A 27 -10.099 -3.081 -1.663 1.00 0.00 C ATOM 447 O LYS A 27 -11.073 -3.790 -1.470 1.00 0.00 O ATOM 448 CB LYS A 27 -7.797 -4.097 -1.408 1.00 0.00 C ATOM 449 CG LYS A 27 -8.199 -5.434 -0.766 1.00 0.00 C ATOM 450 CD LYS A 27 -8.065 -6.582 -1.786 1.00 0.00 C ATOM 451 CE LYS A 27 -9.437 -6.917 -2.402 1.00 0.00 C ATOM 452 NZ LYS A 27 -10.156 -7.913 -1.551 1.00 0.00 N ATOM 0 H LYS A 27 -7.329 -2.311 -3.073 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.192 -4.487 -3.019 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.836 -4.203 -1.912 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.669 -3.339 -0.635 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.568 -5.633 0.100 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.226 -5.377 -0.406 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.366 -6.298 -2.573 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.654 -7.465 -1.297 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.033 -6.009 -2.495 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.305 -7.316 -3.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.080 -8.131 -1.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.592 -8.784 -1.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -10.298 -7.518 -0.599 1.00 0.00 H new ATOM 466 N LEU A 28 -10.060 -1.820 -1.256 1.00 0.00 N ATOM 467 CA LEU A 28 -11.223 -1.191 -0.536 1.00 0.00 C ATOM 468 C LEU A 28 -12.415 -1.063 -1.502 1.00 0.00 C ATOM 469 O LEU A 28 -13.538 -1.390 -1.151 1.00 0.00 O ATOM 470 CB LEU A 28 -10.827 0.208 -0.030 1.00 0.00 C ATOM 471 CG LEU A 28 -9.939 0.086 1.217 1.00 0.00 C ATOM 472 CD1 LEU A 28 -9.052 1.328 1.338 1.00 0.00 C ATOM 473 CD2 LEU A 28 -10.819 -0.031 2.465 1.00 0.00 C ATOM 0 H LEU A 28 -9.263 -1.199 -1.396 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.502 -1.817 0.312 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -10.296 0.750 -0.813 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -11.721 0.785 0.206 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.313 -0.802 1.128 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.422 1.240 2.223 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.423 1.413 0.452 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.679 2.216 1.425 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -10.187 -0.118 3.349 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -11.446 0.856 2.553 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -11.451 -0.915 2.383 1.00 0.00 H new ATOM 485 N GLN A 29 -12.168 -0.607 -2.725 1.00 0.00 N ATOM 486 CA GLN A 29 -13.269 -0.469 -3.740 1.00 0.00 C ATOM 487 C GLN A 29 -13.607 -1.835 -4.411 1.00 0.00 C ATOM 488 O GLN A 29 -14.557 -1.911 -5.171 1.00 0.00 O ATOM 489 CB GLN A 29 -12.866 0.575 -4.808 1.00 0.00 C ATOM 490 CG GLN A 29 -11.729 0.043 -5.697 1.00 0.00 C ATOM 491 CD GLN A 29 -11.202 1.164 -6.599 1.00 0.00 C ATOM 492 OE1 GLN A 29 -10.149 1.715 -6.348 1.00 0.00 O ATOM 493 NE2 GLN A 29 -11.890 1.525 -7.649 1.00 0.00 N ATOM 0 H GLN A 29 -11.245 -0.326 -3.057 1.00 0.00 H new ATOM 0 HA GLN A 29 -14.167 -0.130 -3.224 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -13.730 0.821 -5.425 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -12.550 1.497 -4.320 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.922 -0.345 -5.076 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.090 -0.786 -6.306 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.775 1.064 -7.862 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.543 2.268 -8.256 1.00 0.00 H new ATOM 502 N ASP A 30 -12.851 -2.906 -4.137 1.00 0.00 N ATOM 503 CA ASP A 30 -13.141 -4.254 -4.755 1.00 0.00 C ATOM 504 C ASP A 30 -14.554 -4.713 -4.354 1.00 0.00 C ATOM 505 O ASP A 30 -15.382 -4.968 -5.209 1.00 0.00 O ATOM 506 CB ASP A 30 -12.111 -5.296 -4.267 1.00 0.00 C ATOM 507 CG ASP A 30 -11.096 -5.608 -5.374 1.00 0.00 C ATOM 508 OD1 ASP A 30 -11.489 -6.205 -6.364 1.00 0.00 O ATOM 509 OD2 ASP A 30 -9.939 -5.264 -5.203 1.00 0.00 O ATOM 0 H ASP A 30 -12.047 -2.892 -3.509 1.00 0.00 H new ATOM 0 HA ASP A 30 -13.076 -4.165 -5.839 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.592 -4.918 -3.386 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -12.624 -6.210 -3.967 1.00 0.00 H new ATOM 514 N VAL A 31 -14.835 -4.791 -3.061 1.00 0.00 N ATOM 515 CA VAL A 31 -16.205 -5.205 -2.588 1.00 0.00 C ATOM 516 C VAL A 31 -17.226 -4.069 -2.870 1.00 0.00 C ATOM 517 O VAL A 31 -18.384 -4.341 -3.137 1.00 0.00 O ATOM 518 CB VAL A 31 -16.158 -5.561 -1.079 1.00 0.00 C ATOM 519 CG1 VAL A 31 -15.912 -4.311 -0.215 1.00 0.00 C ATOM 520 CG2 VAL A 31 -17.484 -6.215 -0.663 1.00 0.00 C ATOM 0 H VAL A 31 -14.171 -4.585 -2.315 1.00 0.00 H new ATOM 0 HA VAL A 31 -16.527 -6.092 -3.133 1.00 0.00 H new ATOM 0 HB VAL A 31 -15.332 -6.254 -0.921 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -15.885 -4.595 0.837 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -14.960 -3.858 -0.493 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -16.716 -3.593 -0.376 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -17.450 -6.465 0.397 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -18.305 -5.522 -0.846 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -17.640 -7.124 -1.245 1.00 0.00 H new ATOM 530 N HIS A 32 -16.793 -2.809 -2.829 1.00 0.00 N ATOM 531 CA HIS A 32 -17.710 -1.647 -3.112 1.00 0.00 C ATOM 532 C HIS A 32 -18.259 -1.758 -4.554 1.00 0.00 C ATOM 533 O HIS A 32 -19.454 -1.658 -4.770 1.00 0.00 O ATOM 534 CB HIS A 32 -16.923 -0.331 -2.943 1.00 0.00 C ATOM 535 CG HIS A 32 -17.813 0.855 -3.213 1.00 0.00 C ATOM 536 ND1 HIS A 32 -17.913 1.428 -4.471 1.00 0.00 N ATOM 537 CD2 HIS A 32 -18.654 1.577 -2.404 1.00 0.00 C ATOM 538 CE1 HIS A 32 -18.787 2.447 -4.382 1.00 0.00 C ATOM 539 NE2 HIS A 32 -19.268 2.581 -3.144 1.00 0.00 N ATOM 0 H HIS A 32 -15.833 -2.544 -2.609 1.00 0.00 H new ATOM 0 HA HIS A 32 -18.548 -1.658 -2.415 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -16.521 -0.268 -1.932 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -16.073 -0.318 -3.626 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -18.815 1.393 -1.352 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -19.066 3.080 -5.212 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -19.941 3.272 -2.812 1.00 0.00 H new ATOM 547 N ASN A 33 -17.389 -1.979 -5.525 1.00 0.00 N ATOM 548 CA ASN A 33 -17.832 -2.118 -6.955 1.00 0.00 C ATOM 549 C ASN A 33 -18.437 -3.520 -7.167 1.00 0.00 C ATOM 550 O ASN A 33 -19.478 -3.657 -7.787 1.00 0.00 O ATOM 551 CB ASN A 33 -16.628 -1.927 -7.895 1.00 0.00 C ATOM 552 CG ASN A 33 -16.279 -0.437 -7.999 1.00 0.00 C ATOM 553 OD1 ASN A 33 -16.722 0.238 -8.905 1.00 0.00 O ATOM 554 ND2 ASN A 33 -15.499 0.111 -7.106 1.00 0.00 N ATOM 0 H ASN A 33 -16.383 -2.069 -5.382 1.00 0.00 H new ATOM 0 HA ASN A 33 -18.582 -1.359 -7.177 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -15.770 -2.485 -7.520 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -16.860 -2.325 -8.883 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -15.265 1.102 -7.172 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -15.124 -0.452 -6.342 1.00 0.00 H new ATOM 561 N PHE A 34 -17.788 -4.553 -6.647 1.00 0.00 N ATOM 562 CA PHE A 34 -18.301 -5.954 -6.795 1.00 0.00 C ATOM 563 C PHE A 34 -18.971 -6.387 -5.476 1.00 0.00 C ATOM 564 O PHE A 34 -18.357 -7.027 -4.631 1.00 0.00 O ATOM 565 CB PHE A 34 -17.136 -6.902 -7.145 1.00 0.00 C ATOM 566 CG PHE A 34 -16.567 -6.546 -8.501 1.00 0.00 C ATOM 567 CD1 PHE A 34 -17.103 -7.122 -9.659 1.00 0.00 C ATOM 568 CD2 PHE A 34 -15.506 -5.633 -8.601 1.00 0.00 C ATOM 569 CE1 PHE A 34 -16.579 -6.789 -10.913 1.00 0.00 C ATOM 570 CE2 PHE A 34 -14.985 -5.301 -9.854 1.00 0.00 C ATOM 571 CZ PHE A 34 -15.522 -5.878 -11.010 1.00 0.00 C ATOM 0 H PHE A 34 -16.917 -4.475 -6.123 1.00 0.00 H new ATOM 0 HA PHE A 34 -19.035 -5.997 -7.600 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -16.358 -6.831 -6.385 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -17.485 -7.935 -7.148 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -17.921 -7.823 -9.584 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -15.092 -5.187 -7.709 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -16.991 -7.235 -11.806 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -14.168 -4.599 -9.930 1.00 0.00 H new ATOM 0 HZ PHE A 34 -15.120 -5.620 -11.978 1.00 0.00 H new ATOM 581 N VAL A 35 -20.232 -6.032 -5.301 1.00 0.00 N ATOM 582 CA VAL A 35 -20.979 -6.404 -4.046 1.00 0.00 C ATOM 583 C VAL A 35 -21.564 -7.823 -4.212 1.00 0.00 C ATOM 584 O VAL A 35 -21.319 -8.685 -3.385 1.00 0.00 O ATOM 585 CB VAL A 35 -22.116 -5.385 -3.779 1.00 0.00 C ATOM 586 CG1 VAL A 35 -22.859 -5.747 -2.485 1.00 0.00 C ATOM 587 CG2 VAL A 35 -21.529 -3.973 -3.632 1.00 0.00 C ATOM 0 H VAL A 35 -20.777 -5.498 -5.978 1.00 0.00 H new ATOM 0 HA VAL A 35 -20.296 -6.388 -3.196 1.00 0.00 H new ATOM 0 HB VAL A 35 -22.809 -5.413 -4.620 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -23.655 -5.024 -2.308 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -23.289 -6.744 -2.579 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -22.161 -5.730 -1.648 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -22.334 -3.262 -3.445 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -20.828 -3.956 -2.798 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -21.008 -3.698 -4.549 1.00 0.00 H new ATOM 597 N ALA A 36 -22.329 -8.058 -5.283 1.00 0.00 N ATOM 598 CA ALA A 36 -22.957 -9.409 -5.559 1.00 0.00 C ATOM 599 C ALA A 36 -24.063 -9.739 -4.526 1.00 0.00 C ATOM 600 O ALA A 36 -24.161 -9.119 -3.476 1.00 0.00 O ATOM 601 CB ALA A 36 -21.883 -10.514 -5.552 1.00 0.00 C ATOM 0 H ALA A 36 -22.544 -7.351 -5.986 1.00 0.00 H new ATOM 0 HA ALA A 36 -23.417 -9.364 -6.546 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -22.351 -11.478 -5.752 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -21.141 -10.305 -6.322 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -21.396 -10.542 -4.577 1.00 0.00 H new ATOM 607 N LEU A 37 -24.899 -10.718 -4.833 1.00 0.00 N ATOM 608 CA LEU A 37 -26.005 -11.120 -3.900 1.00 0.00 C ATOM 609 C LEU A 37 -26.014 -12.653 -3.770 1.00 0.00 C ATOM 610 O LEU A 37 -26.450 -13.359 -4.670 1.00 0.00 O ATOM 611 CB LEU A 37 -27.354 -10.616 -4.448 1.00 0.00 C ATOM 612 CG LEU A 37 -28.186 -10.009 -3.309 1.00 0.00 C ATOM 613 CD1 LEU A 37 -27.766 -8.554 -3.076 1.00 0.00 C ATOM 614 CD2 LEU A 37 -29.671 -10.055 -3.680 1.00 0.00 C ATOM 0 H LEU A 37 -24.857 -11.256 -5.698 1.00 0.00 H new ATOM 0 HA LEU A 37 -25.845 -10.677 -2.917 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -27.185 -9.870 -5.224 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -27.899 -11.439 -4.910 1.00 0.00 H new ATOM 0 HG LEU A 37 -28.018 -10.583 -2.398 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -28.360 -8.129 -2.267 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -26.710 -8.519 -2.808 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -27.929 -7.978 -3.987 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -30.262 -9.624 -2.871 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -29.836 -9.484 -4.594 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -29.974 -11.090 -3.839 1.00 0.00 H new ATOM 626 N GLY A 38 -25.507 -13.168 -2.661 1.00 0.00 N ATOM 627 CA GLY A 38 -25.448 -14.655 -2.452 1.00 0.00 C ATOM 628 C GLY A 38 -24.157 -15.193 -3.081 1.00 0.00 C ATOM 629 O GLY A 38 -23.235 -15.574 -2.378 1.00 0.00 O ATOM 0 H GLY A 38 -25.131 -12.615 -1.891 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -25.474 -14.888 -1.387 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -26.316 -15.134 -2.904 1.00 0.00 H new ATOM 633 N ALA A 39 -24.091 -15.206 -4.401 1.00 0.00 N ATOM 634 CA ALA A 39 -22.867 -15.692 -5.122 1.00 0.00 C ATOM 635 C ALA A 39 -22.143 -14.496 -5.774 1.00 0.00 C ATOM 636 O ALA A 39 -20.945 -14.378 -5.572 1.00 0.00 O ATOM 637 CB ALA A 39 -23.279 -16.708 -6.198 1.00 0.00 C ATOM 638 OXT ALA A 39 -22.794 -13.713 -6.460 1.00 0.00 O ATOM 0 H ALA A 39 -24.846 -14.895 -5.013 1.00 0.00 H new ATOM 0 HA ALA A 39 -22.191 -16.173 -4.415 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -22.392 -17.062 -6.723 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -23.783 -17.552 -5.727 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -23.955 -16.232 -6.908 1.00 0.00 H new TER 644 ALA A 39