USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 455 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ -120:sc= -0.0559 (180deg=-0.414) USER MOD Single : A 5 TYR OH : rot -38:sc= 1.24 USER MOD Single : A 8 GLN : amide:sc= 0.927 K(o=0.93,f=0) USER MOD Single : A 11 ASN : amide:sc= 1.2 K(o=1.2,f=-7.6!) USER MOD Single : A 14 TYR OH : rot 165:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.356 X(o=-0.36,f=-0.15) USER MOD Single : A 20 SER OG : rot 180:sc=-0.00796 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0499 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 172:sc=-0.00813 (180deg=-0.0822) USER MOD Single : A 33 THR OG1 : rot -78:sc= 1.29 USER MOD Single : A 34 SER OG : rot -6:sc= 1.26 USER MOD Single : A 36 HIS : no HD1:sc= -0.02 X(o=-0.02,f=-0.37) USER MOD Single : A 40 LYS NZ :NH3+ -160:sc= 0.0151 (180deg=0) USER MOD Single : A 43 HIS : no HD1:sc= -0.577 X(o=-0.58,f=-0.66) USER MOD Single : A 50 ASN : amide:sc= 0.959 K(o=0.96,f=-3.9!) USER MOD Single : A 55 ASN : amide:sc= 0.0537 K(o=0.054,f=-2.3!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 HIS : no HE2:sc= -0.524 X(o=-0.52,f=-0.17) USER MOD Single : A 67 SER OG : rot 119:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 5.572 12.635 5.399 1.00 0.00 N ATOM 2 CA VAL A 1 5.331 11.264 4.879 1.00 0.00 C ATOM 3 C VAL A 1 4.372 10.537 5.789 1.00 0.00 C ATOM 4 O VAL A 1 3.952 11.066 6.821 1.00 0.00 O ATOM 5 CB VAL A 1 6.645 10.484 4.703 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.547 11.193 3.666 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.382 10.268 6.043 1.00 0.00 C ATOM 0 H1 VAL A 1 5.277 13.333 4.687 1.00 0.00 H new ATOM 0 H2 VAL A 1 5.024 12.777 6.271 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.585 12.756 5.603 1.00 0.00 H new ATOM 0 HA VAL A 1 4.882 11.342 3.889 1.00 0.00 H new ATOM 0 HB VAL A 1 6.397 9.491 4.328 1.00 0.00 H new ATOM 0 HG11 VAL A 1 8.475 10.634 3.548 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.030 11.244 2.708 1.00 0.00 H new ATOM 0 HG13 VAL A 1 7.773 12.202 4.010 1.00 0.00 H new ATOM 0 HG21 VAL A 1 8.303 9.713 5.866 1.00 0.00 H new ATOM 0 HG22 VAL A 1 7.620 11.234 6.487 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.743 9.704 6.723 1.00 0.00 H new ATOM 19 N ARG A 2 4.004 9.283 5.439 1.00 0.00 N ATOM 20 CA ARG A 2 3.280 8.421 6.333 1.00 0.00 C ATOM 21 C ARG A 2 3.878 7.068 6.119 1.00 0.00 C ATOM 22 O ARG A 2 4.775 6.907 5.286 1.00 0.00 O ATOM 23 CB ARG A 2 1.729 8.393 6.187 1.00 0.00 C ATOM 24 CG ARG A 2 1.095 7.751 4.931 1.00 0.00 C ATOM 25 CD ARG A 2 1.462 8.399 3.589 1.00 0.00 C ATOM 26 NE ARG A 2 0.284 8.359 2.646 1.00 0.00 N ATOM 27 CZ ARG A 2 -0.673 9.338 2.659 1.00 0.00 C ATOM 28 NH1 ARG A 2 -0.661 10.334 3.592 1.00 0.00 N ATOM 29 NH2 ARG A 2 -1.658 9.321 1.715 1.00 0.00 N ATOM 0 H ARG A 2 4.210 8.865 4.531 1.00 0.00 H new ATOM 0 HA ARG A 2 3.388 8.803 7.348 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.328 7.873 7.057 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.377 9.423 6.241 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.386 6.701 4.897 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.011 7.778 5.041 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.773 9.431 3.749 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.309 7.876 3.145 1.00 0.00 H new ATOM 0 HE ARG A 2 0.199 7.587 1.985 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.072 10.360 4.301 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.385 11.052 3.581 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.676 8.584 1.010 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.376 10.045 1.715 1.00 0.00 H new ATOM 43 N ASP A 3 3.390 6.068 6.881 1.00 0.00 N ATOM 44 CA ASP A 3 3.832 4.705 6.796 1.00 0.00 C ATOM 45 C ASP A 3 2.479 4.078 6.840 1.00 0.00 C ATOM 46 O ASP A 3 1.663 4.529 7.647 1.00 0.00 O ATOM 47 CB ASP A 3 4.670 4.220 8.012 1.00 0.00 C ATOM 48 CG ASP A 3 5.839 5.170 8.288 1.00 0.00 C ATOM 49 OD1 ASP A 3 6.675 5.363 7.366 1.00 0.00 O ATOM 50 OD2 ASP A 3 5.908 5.716 9.420 1.00 0.00 O ATOM 0 H ASP A 3 2.662 6.213 7.581 1.00 0.00 H new ATOM 0 HA ASP A 3 4.488 4.494 5.951 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.033 4.156 8.894 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.050 3.217 7.819 1.00 0.00 H new ATOM 55 N GLY A 4 2.143 3.128 5.943 1.00 0.00 N ATOM 56 CA GLY A 4 0.837 2.534 5.998 1.00 0.00 C ATOM 57 C GLY A 4 0.981 1.286 5.218 1.00 0.00 C ATOM 58 O GLY A 4 2.049 1.035 4.658 1.00 0.00 O ATOM 0 H GLY A 4 2.752 2.780 5.203 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.534 2.331 7.025 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.081 3.190 5.566 1.00 0.00 H new ATOM 62 N TYR A 5 -0.130 0.529 5.063 1.00 0.00 N ATOM 63 CA TYR A 5 -0.243 -0.440 3.997 1.00 0.00 C ATOM 64 C TYR A 5 -0.474 0.414 2.779 1.00 0.00 C ATOM 65 O TYR A 5 -1.311 1.311 2.833 1.00 0.00 O ATOM 66 CB TYR A 5 -1.458 -1.393 4.145 1.00 0.00 C ATOM 67 CG TYR A 5 -1.138 -2.672 4.854 1.00 0.00 C ATOM 68 CD1 TYR A 5 -0.217 -3.574 4.299 1.00 0.00 C ATOM 69 CD2 TYR A 5 -1.819 -3.035 6.026 1.00 0.00 C ATOM 70 CE1 TYR A 5 0.019 -4.813 4.895 1.00 0.00 C ATOM 71 CE2 TYR A 5 -1.596 -4.283 6.623 1.00 0.00 C ATOM 72 CZ TYR A 5 -0.680 -5.173 6.057 1.00 0.00 C ATOM 73 OH TYR A 5 -0.505 -6.438 6.645 1.00 0.00 O ATOM 0 H TYR A 5 -0.947 0.585 5.671 1.00 0.00 H new ATOM 0 HA TYR A 5 0.639 -1.080 3.972 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.250 -0.876 4.687 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.849 -1.625 3.154 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.316 -3.305 3.399 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.521 -2.346 6.472 1.00 0.00 H new ATOM 0 HE1 TYR A 5 0.738 -5.493 4.463 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.132 -4.557 7.520 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.403 -7.114 5.943 1.00 0.00 H new ATOM 83 N ILE A 6 0.255 0.194 1.664 1.00 0.00 N ATOM 84 CA ILE A 6 0.090 0.965 0.465 1.00 0.00 C ATOM 85 C ILE A 6 -0.994 0.281 -0.309 1.00 0.00 C ATOM 86 O ILE A 6 -1.016 -0.951 -0.476 1.00 0.00 O ATOM 87 CB ILE A 6 1.342 1.232 -0.369 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.095 2.302 -1.463 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.913 -0.056 -0.980 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.316 2.531 -2.358 1.00 0.00 C ATOM 0 H ILE A 6 0.970 -0.530 1.594 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.172 1.985 0.748 1.00 0.00 H new ATOM 0 HB ILE A 6 2.089 1.630 0.318 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.251 1.995 -2.080 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.817 3.243 -0.988 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.802 0.181 -1.564 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.178 -0.751 -0.183 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.165 -0.514 -1.627 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.083 3.290 -3.104 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.156 2.866 -1.749 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.580 1.599 -2.859 1.00 0.00 H new ATOM 102 N ALA A 7 -1.933 1.156 -0.719 1.00 0.00 N ATOM 103 CA ALA A 7 -3.097 0.878 -1.500 1.00 0.00 C ATOM 104 C ALA A 7 -2.807 1.240 -2.916 1.00 0.00 C ATOM 105 O ALA A 7 -1.662 1.240 -3.354 1.00 0.00 O ATOM 106 CB ALA A 7 -4.292 1.733 -1.048 1.00 0.00 C ATOM 0 H ALA A 7 -1.868 2.146 -0.480 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.343 -0.177 -1.383 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.161 1.497 -1.662 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.517 1.520 -0.003 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.046 2.789 -1.158 1.00 0.00 H new ATOM 112 N GLN A 8 -3.865 1.584 -3.664 1.00 0.00 N ATOM 113 CA GLN A 8 -3.810 2.061 -5.002 1.00 0.00 C ATOM 114 C GLN A 8 -4.700 3.246 -4.778 1.00 0.00 C ATOM 115 O GLN A 8 -5.504 3.147 -3.837 1.00 0.00 O ATOM 116 CB GLN A 8 -4.446 1.081 -6.013 1.00 0.00 C ATOM 117 CG GLN A 8 -3.645 -0.228 -6.124 1.00 0.00 C ATOM 118 CD GLN A 8 -4.443 -1.234 -6.951 1.00 0.00 C ATOM 119 OE1 GLN A 8 -4.281 -1.309 -8.172 1.00 0.00 O ATOM 120 NE2 GLN A 8 -5.351 -1.994 -6.272 1.00 0.00 N ATOM 0 H GLN A 8 -4.819 1.524 -3.309 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.817 2.232 -5.417 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.468 0.857 -5.707 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.503 1.556 -6.992 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -2.679 -0.039 -6.592 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.445 -0.632 -5.131 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.446 -1.894 -5.261 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -5.935 -2.662 -6.775 1.00 0.00 H new ATOM 129 N PRO A 9 -4.606 4.354 -5.507 1.00 0.00 N ATOM 130 CA PRO A 9 -5.347 5.559 -5.177 1.00 0.00 C ATOM 131 C PRO A 9 -6.815 5.351 -5.459 1.00 0.00 C ATOM 132 O PRO A 9 -7.131 4.553 -6.338 1.00 0.00 O ATOM 133 CB PRO A 9 -4.793 6.633 -6.124 1.00 0.00 C ATOM 134 CG PRO A 9 -3.374 6.149 -6.437 1.00 0.00 C ATOM 135 CD PRO A 9 -3.527 4.627 -6.459 1.00 0.00 C ATOM 0 HA PRO A 9 -5.243 5.832 -4.127 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.395 6.718 -7.029 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.785 7.616 -5.653 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.018 6.533 -7.393 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.661 6.472 -5.679 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.778 4.268 -7.457 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.602 4.131 -6.164 1.00 0.00 H new ATOM 143 N GLU A 10 -7.750 6.018 -4.755 1.00 0.00 N ATOM 144 CA GLU A 10 -7.543 7.029 -3.748 1.00 0.00 C ATOM 145 C GLU A 10 -7.600 6.336 -2.428 1.00 0.00 C ATOM 146 O GLU A 10 -7.068 6.816 -1.429 1.00 0.00 O ATOM 147 CB GLU A 10 -8.643 8.104 -3.838 1.00 0.00 C ATOM 148 CG GLU A 10 -8.381 9.056 -5.016 1.00 0.00 C ATOM 149 CD GLU A 10 -9.532 10.044 -5.161 1.00 0.00 C ATOM 150 OE1 GLU A 10 -9.468 11.126 -4.517 1.00 0.00 O ATOM 151 OE2 GLU A 10 -10.490 9.729 -5.917 1.00 0.00 O ATOM 0 H GLU A 10 -8.743 5.835 -4.902 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.585 7.530 -3.885 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.615 7.627 -3.960 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.681 8.671 -2.908 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.447 9.595 -4.856 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.265 8.484 -5.937 1.00 0.00 H new ATOM 158 N ASN A 11 -8.223 5.147 -2.408 1.00 0.00 N ATOM 159 CA ASN A 11 -8.247 4.290 -1.292 1.00 0.00 C ATOM 160 C ASN A 11 -8.436 3.043 -2.074 1.00 0.00 C ATOM 161 O ASN A 11 -9.075 3.099 -3.123 1.00 0.00 O ATOM 162 CB ASN A 11 -9.478 4.497 -0.391 1.00 0.00 C ATOM 163 CG ASN A 11 -9.467 3.460 0.727 1.00 0.00 C ATOM 164 OD1 ASN A 11 -8.419 2.900 1.062 1.00 0.00 O ATOM 165 ND2 ASN A 11 -10.651 3.212 1.338 1.00 0.00 N ATOM 0 H ASN A 11 -8.730 4.776 -3.212 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.402 4.380 -0.610 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.469 5.502 0.030 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.392 4.405 -0.978 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.698 2.541 2.105 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.495 3.696 1.031 1.00 0.00 H new ATOM 172 N CYS A 12 -7.893 1.940 -1.570 1.00 0.00 N ATOM 173 CA CYS A 12 -8.000 0.600 -2.067 1.00 0.00 C ATOM 174 C CYS A 12 -7.107 -0.163 -1.159 1.00 0.00 C ATOM 175 O CYS A 12 -6.860 0.279 -0.037 1.00 0.00 O ATOM 176 CB CYS A 12 -7.719 0.397 -3.592 1.00 0.00 C ATOM 177 SG CYS A 12 -9.007 -0.564 -4.446 1.00 0.00 S ATOM 0 H CYS A 12 -7.318 1.980 -0.728 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.032 0.249 -2.047 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.628 1.373 -4.070 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.760 -0.108 -3.713 1.00 0.00 H new ATOM 182 N VAL A 13 -6.576 -1.296 -1.640 1.00 0.00 N ATOM 183 CA VAL A 13 -5.499 -2.035 -1.059 1.00 0.00 C ATOM 184 C VAL A 13 -4.747 -2.312 -2.321 1.00 0.00 C ATOM 185 O VAL A 13 -5.252 -2.011 -3.407 1.00 0.00 O ATOM 186 CB VAL A 13 -5.897 -3.359 -0.413 1.00 0.00 C ATOM 187 CG1 VAL A 13 -6.440 -3.105 1.004 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.934 -4.109 -1.274 1.00 0.00 C ATOM 0 H VAL A 13 -6.923 -1.728 -2.496 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.997 -1.509 -0.247 1.00 0.00 H new ATOM 0 HB VAL A 13 -5.012 -3.992 -0.343 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.723 -4.053 1.461 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.670 -2.627 1.609 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.313 -2.455 0.948 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.199 -5.048 -0.789 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.827 -3.494 -1.386 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.510 -4.315 -2.257 1.00 0.00 H new ATOM 198 N TYR A 14 -3.536 -2.895 -2.212 1.00 0.00 N ATOM 199 CA TYR A 14 -2.827 -3.452 -3.339 1.00 0.00 C ATOM 200 C TYR A 14 -3.232 -4.901 -3.407 1.00 0.00 C ATOM 201 O TYR A 14 -4.244 -5.293 -2.832 1.00 0.00 O ATOM 202 CB TYR A 14 -1.279 -3.298 -3.237 1.00 0.00 C ATOM 203 CG TYR A 14 -0.769 -2.531 -4.427 1.00 0.00 C ATOM 204 CD1 TYR A 14 -0.923 -3.025 -5.737 1.00 0.00 C ATOM 205 CD2 TYR A 14 -0.213 -1.260 -4.244 1.00 0.00 C ATOM 206 CE1 TYR A 14 -0.559 -2.240 -6.839 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.169 -0.480 -5.338 1.00 0.00 C ATOM 208 CZ TYR A 14 -0.022 -0.962 -6.637 1.00 0.00 C ATOM 209 OH TYR A 14 0.259 -0.124 -7.734 1.00 0.00 O ATOM 0 H TYR A 14 -3.036 -2.984 -1.327 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.091 -2.911 -4.247 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.015 -2.778 -2.316 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.808 -4.280 -3.195 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.324 -4.015 -5.893 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.077 -0.877 -3.243 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.692 -2.619 -7.841 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.611 0.493 -5.181 1.00 0.00 H new ATOM 0 HH TYR A 14 0.394 0.794 -7.418 1.00 0.00 H new ATOM 219 N HIS A 15 -2.455 -5.741 -4.105 1.00 0.00 N ATOM 220 CA HIS A 15 -2.586 -7.151 -4.034 1.00 0.00 C ATOM 221 C HIS A 15 -1.131 -7.413 -3.965 1.00 0.00 C ATOM 222 O HIS A 15 -0.342 -6.573 -4.408 1.00 0.00 O ATOM 223 CB HIS A 15 -3.253 -7.818 -5.250 1.00 0.00 C ATOM 224 CG HIS A 15 -4.748 -7.668 -5.152 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.527 -7.079 -6.112 1.00 0.00 N ATOM 226 CD2 HIS A 15 -5.568 -8.005 -4.129 1.00 0.00 C ATOM 227 CE1 HIS A 15 -6.780 -7.049 -5.673 1.00 0.00 C ATOM 228 NE2 HIS A 15 -6.830 -7.599 -4.468 1.00 0.00 N ATOM 0 H HIS A 15 -1.717 -5.428 -4.735 1.00 0.00 H new ATOM 0 HA HIS A 15 -3.228 -7.535 -3.241 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.891 -7.362 -6.171 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.985 -8.874 -5.291 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.280 -8.502 -3.215 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.623 -6.642 -6.211 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.666 -7.702 -3.892 1.00 0.00 H new ATOM 237 N CYS A 16 -0.757 -8.521 -3.328 1.00 0.00 N ATOM 238 CA CYS A 16 0.579 -8.877 -3.046 1.00 0.00 C ATOM 239 C CYS A 16 0.304 -10.321 -2.822 1.00 0.00 C ATOM 240 O CYS A 16 -0.784 -10.794 -3.162 1.00 0.00 O ATOM 241 CB CYS A 16 1.174 -8.177 -1.803 1.00 0.00 C ATOM 242 SG CYS A 16 2.952 -8.487 -1.596 1.00 0.00 S ATOM 0 H CYS A 16 -1.430 -9.209 -2.990 1.00 0.00 H new ATOM 0 HA CYS A 16 1.323 -8.612 -3.798 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.005 -7.103 -1.882 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.645 -8.518 -0.913 1.00 0.00 H new ATOM 247 N PHE A 17 1.270 -11.055 -2.268 1.00 0.00 N ATOM 248 CA PHE A 17 1.363 -12.466 -2.317 1.00 0.00 C ATOM 249 C PHE A 17 1.963 -12.684 -0.961 1.00 0.00 C ATOM 250 O PHE A 17 2.424 -11.686 -0.406 1.00 0.00 O ATOM 251 CB PHE A 17 2.399 -12.865 -3.407 1.00 0.00 C ATOM 252 CG PHE A 17 2.030 -12.255 -4.748 1.00 0.00 C ATOM 253 CD1 PHE A 17 0.959 -12.777 -5.496 1.00 0.00 C ATOM 254 CD2 PHE A 17 2.669 -11.086 -5.219 1.00 0.00 C ATOM 255 CE1 PHE A 17 0.557 -12.178 -6.695 1.00 0.00 C ATOM 256 CE2 PHE A 17 2.250 -10.473 -6.407 1.00 0.00 C ATOM 257 CZ PHE A 17 1.196 -11.019 -7.148 1.00 0.00 C ATOM 0 H PHE A 17 2.039 -10.631 -1.750 1.00 0.00 H new ATOM 0 HA PHE A 17 0.445 -13.012 -2.536 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.393 -12.530 -3.111 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.442 -13.951 -3.495 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.439 -13.654 -5.139 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.488 -10.661 -4.658 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.247 -12.611 -7.271 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.742 -9.576 -6.752 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.877 -10.548 -8.066 1.00 0.00 H new ATOM 267 N PRO A 18 2.033 -13.855 -0.365 1.00 0.00 N ATOM 268 CA PRO A 18 2.891 -14.092 0.791 1.00 0.00 C ATOM 269 C PRO A 18 4.360 -14.039 0.433 1.00 0.00 C ATOM 270 O PRO A 18 5.039 -15.062 0.472 1.00 0.00 O ATOM 271 CB PRO A 18 2.474 -15.497 1.270 1.00 0.00 C ATOM 272 CG PRO A 18 1.002 -15.621 0.851 1.00 0.00 C ATOM 273 CD PRO A 18 0.936 -14.818 -0.452 1.00 0.00 C ATOM 0 HA PRO A 18 2.771 -13.328 1.559 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.085 -16.272 0.808 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.590 -15.600 2.349 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.714 -16.661 0.697 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.333 -15.214 1.609 1.00 0.00 H new ATOM 0 HD2 PRO A 18 1.050 -15.467 -1.321 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.024 -14.313 -0.555 1.00 0.00 H new ATOM 281 N GLY A 19 4.880 -12.854 0.087 1.00 0.00 N ATOM 282 CA GLY A 19 6.224 -12.674 -0.326 1.00 0.00 C ATOM 283 C GLY A 19 6.140 -11.231 -0.648 1.00 0.00 C ATOM 284 O GLY A 19 5.077 -10.634 -0.488 1.00 0.00 O ATOM 0 H GLY A 19 4.340 -11.989 0.096 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.945 -12.894 0.461 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.492 -13.288 -1.186 1.00 0.00 H new ATOM 288 N SER A 20 7.251 -10.640 -1.099 1.00 0.00 N ATOM 289 CA SER A 20 7.363 -9.210 -1.256 1.00 0.00 C ATOM 290 C SER A 20 7.857 -8.905 -2.634 1.00 0.00 C ATOM 291 O SER A 20 8.182 -7.754 -2.926 1.00 0.00 O ATOM 292 CB SER A 20 8.382 -8.610 -0.263 1.00 0.00 C ATOM 293 OG SER A 20 8.028 -8.980 1.068 1.00 0.00 O ATOM 0 H SER A 20 8.093 -11.152 -1.363 1.00 0.00 H new ATOM 0 HA SER A 20 6.378 -8.780 -1.073 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.385 -8.967 -0.496 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.400 -7.524 -0.357 1.00 0.00 H new ATOM 0 HG SER A 20 8.677 -8.600 1.697 1.00 0.00 H new ATOM 299 N SER A 21 7.925 -9.930 -3.516 1.00 0.00 N ATOM 300 CA SER A 21 8.580 -9.898 -4.801 1.00 0.00 C ATOM 301 C SER A 21 8.114 -8.789 -5.703 1.00 0.00 C ATOM 302 O SER A 21 8.919 -8.093 -6.322 1.00 0.00 O ATOM 303 CB SER A 21 8.389 -11.251 -5.515 1.00 0.00 C ATOM 304 OG SER A 21 8.564 -12.297 -4.562 1.00 0.00 O ATOM 0 H SER A 21 7.497 -10.835 -3.321 1.00 0.00 H new ATOM 0 HA SER A 21 9.633 -9.706 -4.597 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.396 -11.307 -5.960 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.108 -11.355 -6.327 1.00 0.00 H new ATOM 0 HG SER A 21 8.444 -13.164 -5.002 1.00 0.00 H new ATOM 310 N GLY A 22 6.786 -8.567 -5.765 1.00 0.00 N ATOM 311 CA GLY A 22 6.237 -7.463 -6.509 1.00 0.00 C ATOM 312 C GLY A 22 6.344 -6.225 -5.672 1.00 0.00 C ATOM 313 O GLY A 22 6.843 -5.201 -6.130 1.00 0.00 O ATOM 0 H GLY A 22 6.089 -9.150 -5.301 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.776 -7.333 -7.447 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.196 -7.659 -6.764 1.00 0.00 H new ATOM 317 N CYS A 23 5.890 -6.304 -4.398 1.00 0.00 N ATOM 318 CA CYS A 23 5.729 -5.189 -3.475 1.00 0.00 C ATOM 319 C CYS A 23 6.950 -4.327 -3.373 1.00 0.00 C ATOM 320 O CYS A 23 6.841 -3.105 -3.394 1.00 0.00 O ATOM 321 CB CYS A 23 5.372 -5.674 -2.045 1.00 0.00 C ATOM 322 SG CYS A 23 5.124 -4.412 -0.743 1.00 0.00 S ATOM 0 H CYS A 23 5.618 -7.194 -3.981 1.00 0.00 H new ATOM 0 HA CYS A 23 4.913 -4.599 -3.893 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.460 -6.267 -2.112 1.00 0.00 H new ATOM 0 HB3 CYS A 23 6.165 -6.344 -1.713 1.00 0.00 H new ATOM 327 N ASP A 24 8.148 -4.946 -3.293 1.00 0.00 N ATOM 328 CA ASP A 24 9.408 -4.244 -3.167 1.00 0.00 C ATOM 329 C ASP A 24 9.628 -3.324 -4.355 1.00 0.00 C ATOM 330 O ASP A 24 10.174 -2.233 -4.230 1.00 0.00 O ATOM 331 CB ASP A 24 10.581 -5.255 -3.034 1.00 0.00 C ATOM 332 CG ASP A 24 11.804 -4.624 -2.366 1.00 0.00 C ATOM 333 OD1 ASP A 24 11.688 -4.219 -1.178 1.00 0.00 O ATOM 334 OD2 ASP A 24 12.872 -4.555 -3.028 1.00 0.00 O ATOM 0 H ASP A 24 8.250 -5.961 -3.316 1.00 0.00 H new ATOM 0 HA ASP A 24 9.374 -3.634 -2.264 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.254 -6.117 -2.452 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.857 -5.624 -4.022 1.00 0.00 H new ATOM 339 N THR A 25 9.124 -3.723 -5.535 1.00 0.00 N ATOM 340 CA THR A 25 9.245 -2.955 -6.753 1.00 0.00 C ATOM 341 C THR A 25 8.219 -1.845 -6.739 1.00 0.00 C ATOM 342 O THR A 25 8.537 -0.698 -7.051 1.00 0.00 O ATOM 343 CB THR A 25 9.007 -3.822 -7.980 1.00 0.00 C ATOM 344 OG1 THR A 25 9.771 -5.023 -7.894 1.00 0.00 O ATOM 345 CG2 THR A 25 9.386 -3.075 -9.276 1.00 0.00 C ATOM 0 H THR A 25 8.618 -4.600 -5.655 1.00 0.00 H new ATOM 0 HA THR A 25 10.256 -2.551 -6.803 1.00 0.00 H new ATOM 0 HB THR A 25 7.944 -4.062 -8.011 1.00 0.00 H new ATOM 0 HG1 THR A 25 9.607 -5.572 -8.689 1.00 0.00 H new ATOM 0 HG21 THR A 25 9.205 -3.721 -10.135 1.00 0.00 H new ATOM 0 HG22 THR A 25 8.781 -2.173 -9.366 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.441 -2.802 -9.244 1.00 0.00 H new ATOM 353 N LEU A 26 6.950 -2.156 -6.369 1.00 0.00 N ATOM 354 CA LEU A 26 5.863 -1.194 -6.403 1.00 0.00 C ATOM 355 C LEU A 26 6.110 -0.130 -5.370 1.00 0.00 C ATOM 356 O LEU A 26 5.922 1.062 -5.615 1.00 0.00 O ATOM 357 CB LEU A 26 4.453 -1.789 -6.117 1.00 0.00 C ATOM 358 CG LEU A 26 3.763 -2.566 -7.273 1.00 0.00 C ATOM 359 CD1 LEU A 26 3.637 -1.744 -8.569 1.00 0.00 C ATOM 360 CD2 LEU A 26 4.356 -3.955 -7.559 1.00 0.00 C ATOM 0 H LEU A 26 6.672 -3.082 -6.043 1.00 0.00 H new ATOM 0 HA LEU A 26 5.855 -0.810 -7.423 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.536 -2.459 -5.262 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.796 -0.972 -5.819 1.00 0.00 H new ATOM 0 HG LEU A 26 2.757 -2.741 -6.891 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.147 -2.345 -9.335 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.045 -0.849 -8.376 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.630 -1.455 -8.915 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.811 -4.421 -8.380 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.406 -3.853 -7.832 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.272 -4.577 -6.668 1.00 0.00 H new ATOM 372 N CYS A 27 6.584 -0.536 -4.177 1.00 0.00 N ATOM 373 CA CYS A 27 6.882 0.382 -3.112 1.00 0.00 C ATOM 374 C CYS A 27 7.985 1.324 -3.515 1.00 0.00 C ATOM 375 O CYS A 27 7.888 2.523 -3.267 1.00 0.00 O ATOM 376 CB CYS A 27 7.265 -0.319 -1.782 1.00 0.00 C ATOM 377 SG CYS A 27 7.201 0.826 -0.371 1.00 0.00 S ATOM 0 H CYS A 27 6.764 -1.513 -3.945 1.00 0.00 H new ATOM 0 HA CYS A 27 5.961 0.936 -2.931 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.588 -1.154 -1.603 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.269 -0.735 -1.867 1.00 0.00 H new ATOM 382 N LYS A 28 9.048 0.830 -4.194 1.00 0.00 N ATOM 383 CA LYS A 28 10.145 1.709 -4.551 1.00 0.00 C ATOM 384 C LYS A 28 9.760 2.648 -5.667 1.00 0.00 C ATOM 385 O LYS A 28 10.195 3.798 -5.683 1.00 0.00 O ATOM 386 CB LYS A 28 11.441 0.961 -4.935 1.00 0.00 C ATOM 387 CG LYS A 28 12.085 0.319 -3.697 1.00 0.00 C ATOM 388 CD LYS A 28 13.357 -0.487 -4.000 1.00 0.00 C ATOM 389 CE LYS A 28 13.919 -1.176 -2.749 1.00 0.00 C ATOM 390 NZ LYS A 28 15.133 -1.961 -3.066 1.00 0.00 N ATOM 0 H LYS A 28 9.153 -0.141 -4.489 1.00 0.00 H new ATOM 0 HA LYS A 28 10.356 2.279 -3.646 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.217 0.192 -5.675 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.143 1.654 -5.398 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.326 1.102 -2.979 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.357 -0.337 -3.220 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.137 -1.238 -4.758 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.114 0.176 -4.418 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.155 -0.426 -1.994 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.161 -1.832 -2.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.489 -2.414 -2.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.900 -2.691 -3.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 15.864 -1.330 -3.452 1.00 0.00 H new ATOM 404 N GLU A 29 8.924 2.193 -6.630 1.00 0.00 N ATOM 405 CA GLU A 29 8.570 3.010 -7.774 1.00 0.00 C ATOM 406 C GLU A 29 7.591 4.093 -7.386 1.00 0.00 C ATOM 407 O GLU A 29 7.590 5.174 -7.972 1.00 0.00 O ATOM 408 CB GLU A 29 8.051 2.192 -8.992 1.00 0.00 C ATOM 409 CG GLU A 29 6.554 1.813 -8.984 1.00 0.00 C ATOM 410 CD GLU A 29 6.189 0.874 -10.135 1.00 0.00 C ATOM 411 OE1 GLU A 29 7.107 0.385 -10.844 1.00 0.00 O ATOM 412 OE2 GLU A 29 4.963 0.636 -10.313 1.00 0.00 O ATOM 0 H GLU A 29 8.494 1.268 -6.622 1.00 0.00 H new ATOM 0 HA GLU A 29 9.497 3.478 -8.105 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.252 2.764 -9.897 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.634 1.274 -9.059 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.307 1.336 -8.036 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.951 2.719 -9.051 1.00 0.00 H new ATOM 419 N LYS A 30 6.736 3.825 -6.368 1.00 0.00 N ATOM 420 CA LYS A 30 5.759 4.777 -5.881 1.00 0.00 C ATOM 421 C LYS A 30 6.344 5.615 -4.773 1.00 0.00 C ATOM 422 O LYS A 30 5.735 6.593 -4.339 1.00 0.00 O ATOM 423 CB LYS A 30 4.454 4.095 -5.409 1.00 0.00 C ATOM 424 CG LYS A 30 3.705 3.473 -6.604 1.00 0.00 C ATOM 425 CD LYS A 30 2.416 2.715 -6.247 1.00 0.00 C ATOM 426 CE LYS A 30 1.246 3.584 -5.757 1.00 0.00 C ATOM 427 NZ LYS A 30 0.849 4.604 -6.756 1.00 0.00 N ATOM 0 H LYS A 30 6.721 2.933 -5.873 1.00 0.00 H new ATOM 0 HA LYS A 30 5.499 5.423 -6.720 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.686 3.322 -4.676 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.815 4.825 -4.912 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.457 4.266 -7.309 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.379 2.788 -7.118 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.088 2.159 -7.125 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.649 1.983 -5.474 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.391 2.946 -5.532 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.528 4.079 -4.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.024 5.075 -6.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.607 5.309 -6.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.685 4.145 -7.675 1.00 0.00 H new ATOM 441 N GLY A 31 7.567 5.277 -4.323 1.00 0.00 N ATOM 442 CA GLY A 31 8.403 6.200 -3.599 1.00 0.00 C ATOM 443 C GLY A 31 8.294 5.988 -2.129 1.00 0.00 C ATOM 444 O GLY A 31 8.326 6.948 -1.362 1.00 0.00 O ATOM 0 H GLY A 31 7.984 4.356 -4.460 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.440 6.076 -3.911 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.116 7.223 -3.844 1.00 0.00 H new ATOM 448 N GLY A 32 8.174 4.717 -1.694 1.00 0.00 N ATOM 449 CA GLY A 32 8.389 4.342 -0.325 1.00 0.00 C ATOM 450 C GLY A 32 9.748 3.728 -0.311 1.00 0.00 C ATOM 451 O GLY A 32 10.291 3.375 -1.358 1.00 0.00 O ATOM 0 H GLY A 32 7.924 3.937 -2.302 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.338 5.208 0.336 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.632 3.636 0.016 1.00 0.00 H new ATOM 455 N THR A 33 10.344 3.592 0.891 1.00 0.00 N ATOM 456 CA THR A 33 11.709 3.134 1.041 1.00 0.00 C ATOM 457 C THR A 33 11.808 1.679 0.648 1.00 0.00 C ATOM 458 O THR A 33 12.591 1.278 -0.213 1.00 0.00 O ATOM 459 CB THR A 33 12.255 3.349 2.452 1.00 0.00 C ATOM 460 OG1 THR A 33 11.351 2.916 3.470 1.00 0.00 O ATOM 461 CG2 THR A 33 12.591 4.842 2.647 1.00 0.00 C ATOM 0 H THR A 33 9.879 3.801 1.775 1.00 0.00 H new ATOM 0 HA THR A 33 12.328 3.736 0.376 1.00 0.00 H new ATOM 0 HB THR A 33 13.153 2.739 2.550 1.00 0.00 H new ATOM 0 HG1 THR A 33 10.646 3.586 3.588 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.981 4.999 3.653 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.341 5.145 1.916 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.689 5.439 2.510 1.00 0.00 H new ATOM 469 N SER A 34 11.001 0.829 1.295 1.00 0.00 N ATOM 470 CA SER A 34 10.795 -0.523 0.900 1.00 0.00 C ATOM 471 C SER A 34 9.518 -0.781 1.619 1.00 0.00 C ATOM 472 O SER A 34 8.928 0.149 2.189 1.00 0.00 O ATOM 473 CB SER A 34 11.916 -1.502 1.320 1.00 0.00 C ATOM 474 OG SER A 34 13.114 -1.166 0.624 1.00 0.00 O ATOM 0 H SER A 34 10.471 1.093 2.126 1.00 0.00 H new ATOM 0 HA SER A 34 10.783 -0.673 -0.180 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.079 -1.448 2.396 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.624 -2.527 1.093 1.00 0.00 H new ATOM 0 HG SER A 34 12.926 -0.461 -0.030 1.00 0.00 H new ATOM 480 N GLY A 35 9.065 -2.043 1.610 1.00 0.00 N ATOM 481 CA GLY A 35 7.781 -2.438 2.053 1.00 0.00 C ATOM 482 C GLY A 35 7.999 -3.901 2.081 1.00 0.00 C ATOM 483 O GLY A 35 9.103 -4.349 1.764 1.00 0.00 O ATOM 0 H GLY A 35 9.629 -2.824 1.275 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.527 -2.029 3.031 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.987 -2.142 1.367 1.00 0.00 H new ATOM 487 N HIS A 36 6.963 -4.667 2.443 1.00 0.00 N ATOM 488 CA HIS A 36 7.015 -6.083 2.597 1.00 0.00 C ATOM 489 C HIS A 36 5.551 -6.346 2.526 1.00 0.00 C ATOM 490 O HIS A 36 4.788 -5.391 2.335 1.00 0.00 O ATOM 491 CB HIS A 36 7.618 -6.560 3.949 1.00 0.00 C ATOM 492 CG HIS A 36 7.019 -5.926 5.182 1.00 0.00 C ATOM 493 ND1 HIS A 36 5.810 -6.291 5.720 1.00 0.00 N ATOM 494 CD2 HIS A 36 7.490 -4.905 5.935 1.00 0.00 C ATOM 495 CE1 HIS A 36 5.560 -5.509 6.761 1.00 0.00 C ATOM 496 NE2 HIS A 36 6.565 -4.657 6.911 1.00 0.00 N ATOM 0 H HIS A 36 6.040 -4.280 2.639 1.00 0.00 H new ATOM 0 HA HIS A 36 7.652 -6.597 1.878 1.00 0.00 H new ATOM 0 HB2 HIS A 36 7.497 -7.641 4.021 1.00 0.00 H new ATOM 0 HB3 HIS A 36 8.689 -6.359 3.941 1.00 0.00 H new ATOM 0 HD2 HIS A 36 8.424 -4.382 5.792 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.680 -5.558 7.386 1.00 0.00 H new ATOM 0 HE2 HIS A 36 6.636 -3.939 7.632 1.00 0.00 H new ATOM 505 N CYS A 37 5.099 -7.601 2.717 1.00 0.00 N ATOM 506 CA CYS A 37 3.695 -7.895 2.742 1.00 0.00 C ATOM 507 C CYS A 37 3.558 -8.874 3.847 1.00 0.00 C ATOM 508 O CYS A 37 4.532 -9.526 4.219 1.00 0.00 O ATOM 509 CB CYS A 37 3.170 -8.558 1.452 1.00 0.00 C ATOM 510 SG CYS A 37 3.398 -7.432 0.063 1.00 0.00 S ATOM 0 H CYS A 37 5.703 -8.411 2.854 1.00 0.00 H new ATOM 0 HA CYS A 37 3.126 -6.972 2.855 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.701 -9.492 1.268 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.115 -8.808 1.562 1.00 0.00 H new ATOM 515 N GLY A 38 2.336 -8.971 4.392 1.00 0.00 N ATOM 516 CA GLY A 38 1.913 -9.882 5.409 1.00 0.00 C ATOM 517 C GLY A 38 0.522 -9.354 5.517 1.00 0.00 C ATOM 518 O GLY A 38 0.271 -8.271 4.976 1.00 0.00 O ATOM 0 H GLY A 38 1.577 -8.358 4.095 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.958 -10.927 5.102 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.483 -9.796 6.334 1.00 0.00 H new ATOM 522 N PHE A 39 -0.424 -10.052 6.174 1.00 0.00 N ATOM 523 CA PHE A 39 -1.799 -9.614 6.226 1.00 0.00 C ATOM 524 C PHE A 39 -2.026 -9.419 7.687 1.00 0.00 C ATOM 525 O PHE A 39 -1.666 -10.297 8.470 1.00 0.00 O ATOM 526 CB PHE A 39 -2.780 -10.700 5.686 1.00 0.00 C ATOM 527 CG PHE A 39 -4.169 -10.237 5.275 1.00 0.00 C ATOM 528 CD1 PHE A 39 -4.488 -8.914 4.910 1.00 0.00 C ATOM 529 CD2 PHE A 39 -5.185 -11.212 5.183 1.00 0.00 C ATOM 530 CE1 PHE A 39 -5.782 -8.585 4.486 1.00 0.00 C ATOM 531 CE2 PHE A 39 -6.473 -10.882 4.745 1.00 0.00 C ATOM 532 CZ PHE A 39 -6.774 -9.562 4.401 1.00 0.00 C ATOM 0 H PHE A 39 -0.242 -10.923 6.673 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.974 -8.727 5.616 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -2.314 -11.178 4.824 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -2.892 -11.466 6.453 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -3.729 -8.147 4.957 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.964 -12.233 5.456 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -6.014 -7.564 4.222 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -7.232 -11.646 4.673 1.00 0.00 H new ATOM 0 HZ PHE A 39 -7.768 -9.300 4.071 1.00 0.00 H new ATOM 542 N LYS A 40 -2.609 -8.271 8.088 1.00 0.00 N ATOM 543 CA LYS A 40 -2.979 -8.002 9.459 1.00 0.00 C ATOM 544 C LYS A 40 -4.402 -7.553 9.345 1.00 0.00 C ATOM 545 O LYS A 40 -4.839 -6.636 10.039 1.00 0.00 O ATOM 546 CB LYS A 40 -2.176 -6.846 10.109 1.00 0.00 C ATOM 547 CG LYS A 40 -0.690 -7.174 10.329 1.00 0.00 C ATOM 548 CD LYS A 40 0.140 -5.981 10.841 1.00 0.00 C ATOM 549 CE LYS A 40 0.626 -5.055 9.714 1.00 0.00 C ATOM 550 NZ LYS A 40 1.371 -3.886 10.244 1.00 0.00 N ATOM 0 H LYS A 40 -2.831 -7.508 7.449 1.00 0.00 H new ATOM 0 HA LYS A 40 -2.798 -8.881 10.078 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.254 -5.961 9.477 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.629 -6.594 11.068 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.610 -7.994 11.043 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.262 -7.526 9.390 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -0.461 -5.403 11.544 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.002 -6.356 11.392 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.266 -5.616 9.033 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.229 -4.708 9.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.388 -3.131 9.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 0.903 -3.537 11.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 2.346 -4.169 10.471 1.00 0.00 H new ATOM 564 N VAL A 41 -5.128 -8.185 8.392 1.00 0.00 N ATOM 565 CA VAL A 41 -6.381 -7.747 7.837 1.00 0.00 C ATOM 566 C VAL A 41 -6.044 -6.527 7.000 1.00 0.00 C ATOM 567 O VAL A 41 -4.870 -6.268 6.721 1.00 0.00 O ATOM 568 CB VAL A 41 -7.512 -7.664 8.865 1.00 0.00 C ATOM 569 CG1 VAL A 41 -8.911 -7.481 8.236 1.00 0.00 C ATOM 570 CG2 VAL A 41 -7.493 -8.974 9.694 1.00 0.00 C ATOM 0 H VAL A 41 -4.815 -9.065 7.982 1.00 0.00 H new ATOM 0 HA VAL A 41 -6.846 -8.475 7.172 1.00 0.00 H new ATOM 0 HB VAL A 41 -7.337 -6.781 9.480 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.661 -7.431 9.025 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -8.931 -6.558 7.656 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.129 -8.325 7.582 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.290 -8.946 10.438 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.645 -9.826 9.031 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.531 -9.073 10.197 1.00 0.00 H new ATOM 580 N GLY A 42 -7.046 -5.800 6.493 1.00 0.00 N ATOM 581 CA GLY A 42 -6.865 -4.794 5.507 1.00 0.00 C ATOM 582 C GLY A 42 -8.161 -4.979 4.816 1.00 0.00 C ATOM 583 O GLY A 42 -9.186 -5.098 5.480 1.00 0.00 O ATOM 0 H GLY A 42 -8.018 -5.917 6.781 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -6.742 -3.797 5.929 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.005 -4.975 4.862 1.00 0.00 H new ATOM 587 N HIS A 43 -8.133 -5.103 3.483 1.00 0.00 N ATOM 588 CA HIS A 43 -9.277 -5.478 2.685 1.00 0.00 C ATOM 589 C HIS A 43 -8.896 -6.811 2.111 1.00 0.00 C ATOM 590 O HIS A 43 -9.647 -7.780 2.169 1.00 0.00 O ATOM 591 CB HIS A 43 -9.584 -4.548 1.477 1.00 0.00 C ATOM 592 CG HIS A 43 -9.759 -3.077 1.771 1.00 0.00 C ATOM 593 ND1 HIS A 43 -10.137 -2.208 0.782 1.00 0.00 N ATOM 594 CD2 HIS A 43 -9.484 -2.330 2.868 1.00 0.00 C ATOM 595 CE1 HIS A 43 -10.089 -0.975 1.263 1.00 0.00 C ATOM 596 NE2 HIS A 43 -9.695 -1.018 2.527 1.00 0.00 N ATOM 0 H HIS A 43 -7.291 -4.939 2.931 1.00 0.00 H new ATOM 0 HA HIS A 43 -10.163 -5.446 3.319 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -8.776 -4.655 0.753 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -10.493 -4.908 0.995 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -9.160 -2.698 3.830 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -10.332 -0.078 0.713 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -9.570 -0.214 3.141 1.00 0.00 H new ATOM 605 N GLY A 44 -7.676 -6.881 1.543 1.00 0.00 N ATOM 606 CA GLY A 44 -7.124 -8.028 0.903 1.00 0.00 C ATOM 607 C GLY A 44 -5.695 -7.780 1.236 1.00 0.00 C ATOM 608 O GLY A 44 -5.398 -6.786 1.906 1.00 0.00 O ATOM 0 H GLY A 44 -7.040 -6.084 1.533 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.500 -8.966 1.312 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.314 -8.049 -0.170 1.00 0.00 H new ATOM 612 N LEU A 45 -4.793 -8.665 0.771 1.00 0.00 N ATOM 613 CA LEU A 45 -3.398 -8.701 1.128 1.00 0.00 C ATOM 614 C LEU A 45 -2.709 -7.603 0.356 1.00 0.00 C ATOM 615 O LEU A 45 -2.493 -7.733 -0.845 1.00 0.00 O ATOM 616 CB LEU A 45 -2.815 -10.096 0.767 1.00 0.00 C ATOM 617 CG LEU A 45 -1.705 -10.630 1.700 1.00 0.00 C ATOM 618 CD1 LEU A 45 -1.744 -12.170 1.741 1.00 0.00 C ATOM 619 CD2 LEU A 45 -0.306 -10.140 1.298 1.00 0.00 C ATOM 0 H LEU A 45 -5.047 -9.398 0.109 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.251 -8.545 2.197 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.632 -10.817 0.758 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.418 -10.050 -0.247 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.903 -10.233 2.695 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.958 -12.536 2.401 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.714 -12.500 2.114 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.588 -12.565 0.737 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.434 -10.546 1.988 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.080 -10.475 0.286 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.277 -9.051 1.335 1.00 0.00 H new ATOM 631 N ALA A 46 -2.386 -6.475 1.025 1.00 0.00 N ATOM 632 CA ALA A 46 -1.911 -5.281 0.367 1.00 0.00 C ATOM 633 C ALA A 46 -0.412 -5.305 0.373 1.00 0.00 C ATOM 634 O ALA A 46 0.182 -6.338 0.668 1.00 0.00 O ATOM 635 CB ALA A 46 -2.413 -3.997 1.056 1.00 0.00 C ATOM 0 H ALA A 46 -2.454 -6.387 2.039 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.299 -5.270 -0.652 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.030 -3.126 0.525 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.503 -3.979 1.043 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.062 -3.977 2.088 1.00 0.00 H new ATOM 641 N CYS A 47 0.235 -4.157 0.060 1.00 0.00 N ATOM 642 CA CYS A 47 1.681 -4.094 0.023 1.00 0.00 C ATOM 643 C CYS A 47 1.891 -3.094 1.106 1.00 0.00 C ATOM 644 O CYS A 47 0.979 -2.310 1.344 1.00 0.00 O ATOM 645 CB CYS A 47 2.188 -3.639 -1.384 1.00 0.00 C ATOM 646 SG CYS A 47 3.901 -3.015 -1.558 1.00 0.00 S ATOM 0 H CYS A 47 -0.234 -3.280 -0.166 1.00 0.00 H new ATOM 0 HA CYS A 47 2.223 -5.028 0.172 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.077 -4.485 -2.062 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.516 -2.857 -1.737 1.00 0.00 H new ATOM 651 N TRP A 48 3.030 -3.104 1.831 1.00 0.00 N ATOM 652 CA TRP A 48 3.289 -2.154 2.895 1.00 0.00 C ATOM 653 C TRP A 48 4.217 -1.138 2.285 1.00 0.00 C ATOM 654 O TRP A 48 4.863 -1.450 1.289 1.00 0.00 O ATOM 655 CB TRP A 48 3.901 -2.834 4.160 1.00 0.00 C ATOM 656 CG TRP A 48 4.298 -1.913 5.297 1.00 0.00 C ATOM 657 CD1 TRP A 48 5.501 -1.294 5.485 1.00 0.00 C ATOM 658 CD2 TRP A 48 3.431 -1.446 6.346 1.00 0.00 C ATOM 659 NE1 TRP A 48 5.427 -0.423 6.542 1.00 0.00 N ATOM 660 CE2 TRP A 48 4.161 -0.498 7.089 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.118 -1.768 6.679 1.00 0.00 C ATOM 662 CZ2 TRP A 48 3.584 0.164 8.165 1.00 0.00 C ATOM 663 CZ3 TRP A 48 1.537 -1.110 7.773 1.00 0.00 C ATOM 664 CH2 TRP A 48 2.259 -0.149 8.501 1.00 0.00 C ATOM 0 H TRP A 48 3.784 -3.775 1.683 1.00 0.00 H new ATOM 0 HA TRP A 48 2.370 -1.694 3.259 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.180 -3.556 4.542 1.00 0.00 H new ATOM 0 HB3 TRP A 48 4.783 -3.396 3.852 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.384 -1.466 4.887 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.182 0.180 6.870 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.564 -2.502 6.112 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.140 0.899 8.727 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 0.522 -1.345 8.059 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.787 0.356 9.331 1.00 0.00 H new ATOM 675 N CYS A 49 4.316 0.097 2.843 1.00 0.00 N ATOM 676 CA CYS A 49 5.382 0.997 2.471 1.00 0.00 C ATOM 677 C CYS A 49 5.740 1.777 3.693 1.00 0.00 C ATOM 678 O CYS A 49 4.868 2.146 4.482 1.00 0.00 O ATOM 679 CB CYS A 49 5.040 2.038 1.379 1.00 0.00 C ATOM 680 SG CYS A 49 5.248 1.376 -0.298 1.00 0.00 S ATOM 0 H CYS A 49 3.669 0.466 3.540 1.00 0.00 H new ATOM 0 HA CYS A 49 6.174 0.368 2.064 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.011 2.373 1.509 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.678 2.913 1.503 1.00 0.00 H new ATOM 685 N ASN A 50 7.056 2.061 3.847 1.00 0.00 N ATOM 686 CA ASN A 50 7.563 2.935 4.877 1.00 0.00 C ATOM 687 C ASN A 50 8.095 4.134 4.153 1.00 0.00 C ATOM 688 O ASN A 50 8.973 4.001 3.293 1.00 0.00 O ATOM 689 CB ASN A 50 8.728 2.345 5.726 1.00 0.00 C ATOM 690 CG ASN A 50 8.210 1.972 7.120 1.00 0.00 C ATOM 691 OD1 ASN A 50 7.559 0.939 7.305 1.00 0.00 O ATOM 692 ND2 ASN A 50 8.467 2.862 8.124 1.00 0.00 N ATOM 0 H ASN A 50 7.783 1.676 3.244 1.00 0.00 H new ATOM 0 HA ASN A 50 6.753 3.133 5.579 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.141 1.465 5.233 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.535 3.072 5.810 1.00 0.00 H new ATOM 0 HD21 ASN A 50 8.117 2.684 9.065 1.00 0.00 H new ATOM 0 HD22 ASN A 50 9.009 3.705 7.932 1.00 0.00 H new ATOM 699 N ALA A 51 7.570 5.324 4.532 1.00 0.00 N ATOM 700 CA ALA A 51 7.989 6.643 4.128 1.00 0.00 C ATOM 701 C ALA A 51 7.463 6.931 2.764 1.00 0.00 C ATOM 702 O ALA A 51 8.222 7.088 1.810 1.00 0.00 O ATOM 703 CB ALA A 51 9.496 6.949 4.231 1.00 0.00 C ATOM 0 H ALA A 51 6.782 5.364 5.179 1.00 0.00 H new ATOM 0 HA ALA A 51 7.556 7.320 4.864 1.00 0.00 H new ATOM 0 HB1 ALA A 51 9.683 7.970 3.899 1.00 0.00 H new ATOM 0 HB2 ALA A 51 9.820 6.839 5.266 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.052 6.255 3.601 1.00 0.00 H new ATOM 709 N LEU A 52 6.124 7.010 2.671 1.00 0.00 N ATOM 710 CA LEU A 52 5.420 7.344 1.464 1.00 0.00 C ATOM 711 C LEU A 52 5.052 8.789 1.514 1.00 0.00 C ATOM 712 O LEU A 52 4.608 9.224 2.578 1.00 0.00 O ATOM 713 CB LEU A 52 4.156 6.474 1.280 1.00 0.00 C ATOM 714 CG LEU A 52 3.836 5.966 -0.131 1.00 0.00 C ATOM 715 CD1 LEU A 52 4.978 5.313 -0.923 1.00 0.00 C ATOM 716 CD2 LEU A 52 2.606 5.061 -0.073 1.00 0.00 C ATOM 0 H LEU A 52 5.505 6.836 3.463 1.00 0.00 H new ATOM 0 HA LEU A 52 6.070 7.148 0.611 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.248 5.608 1.935 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.299 7.050 1.631 1.00 0.00 H new ATOM 0 HG LEU A 52 3.642 6.868 -0.712 1.00 0.00 H new ATOM 0 HD11 LEU A 52 4.611 5.001 -1.901 1.00 0.00 H new ATOM 0 HD12 LEU A 52 5.788 6.031 -1.051 1.00 0.00 H new ATOM 0 HD13 LEU A 52 5.347 4.443 -0.380 1.00 0.00 H new ATOM 0 HD21 LEU A 52 2.374 4.697 -1.074 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.808 4.214 0.583 1.00 0.00 H new ATOM 0 HD23 LEU A 52 1.757 5.625 0.313 1.00 0.00 H new ATOM 728 N PRO A 53 5.162 9.564 0.441 1.00 0.00 N ATOM 729 CA PRO A 53 4.697 10.935 0.414 1.00 0.00 C ATOM 730 C PRO A 53 3.198 10.988 0.529 1.00 0.00 C ATOM 731 O PRO A 53 2.517 9.992 0.280 1.00 0.00 O ATOM 732 CB PRO A 53 5.135 11.471 -0.960 1.00 0.00 C ATOM 733 CG PRO A 53 6.317 10.586 -1.366 1.00 0.00 C ATOM 734 CD PRO A 53 5.964 9.239 -0.739 1.00 0.00 C ATOM 0 HA PRO A 53 5.102 11.519 1.241 1.00 0.00 H new ATOM 0 HB2 PRO A 53 4.325 11.407 -1.686 1.00 0.00 H new ATOM 0 HB3 PRO A 53 5.428 12.519 -0.901 1.00 0.00 H new ATOM 0 HG2 PRO A 53 6.415 10.514 -2.449 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.262 10.974 -0.985 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.405 8.615 -1.436 1.00 0.00 H new ATOM 0 HD3 PRO A 53 6.862 8.685 -0.465 1.00 0.00 H new ATOM 742 N ASP A 54 2.662 12.158 0.902 1.00 0.00 N ATOM 743 CA ASP A 54 1.271 12.313 1.237 1.00 0.00 C ATOM 744 C ASP A 54 0.416 12.342 0.001 1.00 0.00 C ATOM 745 O ASP A 54 -0.797 12.178 0.083 1.00 0.00 O ATOM 746 CB ASP A 54 1.022 13.633 1.999 1.00 0.00 C ATOM 747 CG ASP A 54 1.628 13.611 3.408 1.00 0.00 C ATOM 748 OD1 ASP A 54 2.165 12.551 3.832 1.00 0.00 O ATOM 749 OD2 ASP A 54 1.556 14.673 4.082 1.00 0.00 O ATOM 0 H ASP A 54 3.200 13.021 0.975 1.00 0.00 H new ATOM 0 HA ASP A 54 1.008 11.460 1.862 1.00 0.00 H new ATOM 0 HB2 ASP A 54 1.448 14.462 1.435 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -0.051 13.813 2.069 1.00 0.00 H new ATOM 754 N ASN A 55 1.040 12.542 -1.181 1.00 0.00 N ATOM 755 CA ASN A 55 0.356 12.613 -2.453 1.00 0.00 C ATOM 756 C ASN A 55 0.305 11.251 -3.099 1.00 0.00 C ATOM 757 O ASN A 55 -0.035 11.139 -4.277 1.00 0.00 O ATOM 758 CB ASN A 55 1.007 13.627 -3.442 1.00 0.00 C ATOM 759 CG ASN A 55 2.460 13.255 -3.778 1.00 0.00 C ATOM 760 OD1 ASN A 55 3.321 13.313 -2.893 1.00 0.00 O ATOM 761 ND2 ASN A 55 2.722 12.856 -5.055 1.00 0.00 N ATOM 0 H ASN A 55 2.050 12.658 -1.259 1.00 0.00 H new ATOM 0 HA ASN A 55 -0.652 12.968 -2.238 1.00 0.00 H new ATOM 0 HB2 ASN A 55 0.421 13.664 -4.360 1.00 0.00 H new ATOM 0 HB3 ASN A 55 0.980 14.626 -3.006 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.669 12.586 -5.321 1.00 0.00 H new ATOM 0 HD22 ASN A 55 1.971 12.828 -5.745 1.00 0.00 H new ATOM 768 N VAL A 56 0.636 10.182 -2.341 1.00 0.00 N ATOM 769 CA VAL A 56 0.384 8.818 -2.744 1.00 0.00 C ATOM 770 C VAL A 56 -0.881 8.511 -1.985 1.00 0.00 C ATOM 771 O VAL A 56 -1.608 9.423 -1.601 1.00 0.00 O ATOM 772 CB VAL A 56 1.566 7.882 -2.473 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.509 6.637 -3.386 1.00 0.00 C ATOM 774 CG2 VAL A 56 2.877 8.661 -2.733 1.00 0.00 C ATOM 0 H VAL A 56 1.088 10.263 -1.430 1.00 0.00 H new ATOM 0 HA VAL A 56 0.265 8.673 -3.818 1.00 0.00 H new ATOM 0 HB VAL A 56 1.523 7.541 -1.439 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.360 5.990 -3.172 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.583 6.092 -3.201 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.544 6.949 -4.430 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.731 8.010 -2.545 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.900 8.999 -3.769 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.925 9.524 -2.069 1.00 0.00 H new ATOM 784 N GLY A 57 -1.231 7.247 -1.739 1.00 0.00 N ATOM 785 CA GLY A 57 -2.447 6.994 -1.035 1.00 0.00 C ATOM 786 C GLY A 57 -2.248 5.630 -0.536 1.00 0.00 C ATOM 787 O GLY A 57 -1.333 4.940 -0.988 1.00 0.00 O ATOM 0 H GLY A 57 -0.698 6.422 -2.014 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.601 7.705 -0.223 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.316 7.064 -1.689 1.00 0.00 H new ATOM 791 N ILE A 58 -3.073 5.240 0.450 1.00 0.00 N ATOM 792 CA ILE A 58 -2.832 4.112 1.282 1.00 0.00 C ATOM 793 C ILE A 58 -4.226 3.728 1.660 1.00 0.00 C ATOM 794 O ILE A 58 -5.175 4.256 1.076 1.00 0.00 O ATOM 795 CB ILE A 58 -1.971 4.399 2.510 1.00 0.00 C ATOM 796 CG1 ILE A 58 -2.509 5.525 3.411 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.515 4.699 2.083 1.00 0.00 C ATOM 798 CD1 ILE A 58 -1.874 5.407 4.796 1.00 0.00 C ATOM 0 H ILE A 58 -3.939 5.731 0.673 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.256 3.337 0.777 1.00 0.00 H new ATOM 0 HB ILE A 58 -2.005 3.494 3.117 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -2.280 6.497 2.974 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -3.594 5.458 3.488 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.089 4.902 2.967 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.106 3.838 1.554 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.500 5.569 1.426 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -2.252 6.202 5.438 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -2.126 4.439 5.230 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -0.791 5.495 4.708 1.00 0.00 H new ATOM 810 N ILE A 59 -4.374 2.789 2.626 1.00 0.00 N ATOM 811 CA ILE A 59 -5.656 2.313 3.081 1.00 0.00 C ATOM 812 C ILE A 59 -6.324 3.393 3.872 1.00 0.00 C ATOM 813 O ILE A 59 -5.741 3.954 4.797 1.00 0.00 O ATOM 814 CB ILE A 59 -5.602 1.092 3.997 1.00 0.00 C ATOM 815 CG1 ILE A 59 -4.466 0.109 3.658 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.981 0.398 4.009 1.00 0.00 C ATOM 817 CD1 ILE A 59 -4.462 -0.441 2.238 1.00 0.00 C ATOM 0 H ILE A 59 -3.585 2.351 3.101 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.190 2.031 2.174 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.366 1.448 5.000 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.514 0.609 3.835 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.519 -0.730 4.352 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.944 -0.474 4.662 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.736 1.094 4.375 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.239 0.083 2.998 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.619 -1.121 2.114 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.392 -0.978 2.053 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -4.371 0.382 1.529 1.00 0.00 H new ATOM 829 N VAL A 60 -7.579 3.686 3.524 1.00 0.00 N ATOM 830 CA VAL A 60 -8.458 4.574 4.214 1.00 0.00 C ATOM 831 C VAL A 60 -9.611 3.637 4.488 1.00 0.00 C ATOM 832 O VAL A 60 -9.730 2.608 3.819 1.00 0.00 O ATOM 833 CB VAL A 60 -8.857 5.732 3.299 1.00 0.00 C ATOM 834 CG1 VAL A 60 -9.645 6.803 4.062 1.00 0.00 C ATOM 835 CG2 VAL A 60 -7.586 6.338 2.654 1.00 0.00 C ATOM 0 H VAL A 60 -8.015 3.274 2.700 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.054 5.054 5.105 1.00 0.00 H new ATOM 0 HB VAL A 60 -9.511 5.349 2.516 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -9.913 7.611 3.382 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -10.552 6.362 4.476 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -9.032 7.198 4.872 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -7.868 7.164 2.001 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -6.921 6.704 3.436 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -7.074 5.573 2.071 1.00 0.00 H new ATOM 845 N GLU A 61 -10.492 3.918 5.465 1.00 0.00 N ATOM 846 CA GLU A 61 -11.700 3.167 5.631 1.00 0.00 C ATOM 847 C GLU A 61 -12.430 4.181 6.447 1.00 0.00 C ATOM 848 O GLU A 61 -11.843 5.217 6.771 1.00 0.00 O ATOM 849 CB GLU A 61 -11.525 1.779 6.301 1.00 0.00 C ATOM 850 CG GLU A 61 -12.736 0.825 6.209 1.00 0.00 C ATOM 851 CD GLU A 61 -13.655 0.932 7.425 1.00 0.00 C ATOM 852 OE1 GLU A 61 -13.162 0.713 8.563 1.00 0.00 O ATOM 853 OE2 GLU A 61 -14.860 1.241 7.227 1.00 0.00 O ATOM 0 H GLU A 61 -10.368 4.669 6.144 1.00 0.00 H new ATOM 0 HA GLU A 61 -12.195 2.840 4.717 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -10.664 1.286 5.850 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -11.288 1.933 7.354 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -13.304 1.050 5.306 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -12.381 -0.201 6.115 1.00 0.00 H new ATOM 860 N GLY A 62 -13.734 3.965 6.700 1.00 0.00 N ATOM 861 CA GLY A 62 -14.668 5.038 6.947 1.00 0.00 C ATOM 862 C GLY A 62 -15.010 5.588 5.590 1.00 0.00 C ATOM 863 O GLY A 62 -15.259 6.778 5.419 1.00 0.00 O ATOM 0 H GLY A 62 -14.153 3.036 6.735 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -15.558 4.674 7.459 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -14.226 5.806 7.582 1.00 0.00 H new ATOM 867 N GLU A 63 -14.953 4.690 4.586 1.00 0.00 N ATOM 868 CA GLU A 63 -14.808 4.952 3.195 1.00 0.00 C ATOM 869 C GLU A 63 -14.703 3.504 2.791 1.00 0.00 C ATOM 870 O GLU A 63 -14.925 2.636 3.639 1.00 0.00 O ATOM 871 CB GLU A 63 -13.524 5.762 2.855 1.00 0.00 C ATOM 872 CG GLU A 63 -13.506 6.430 1.470 1.00 0.00 C ATOM 873 CD GLU A 63 -12.295 7.364 1.424 1.00 0.00 C ATOM 874 OE1 GLU A 63 -12.378 8.473 2.014 1.00 0.00 O ATOM 875 OE2 GLU A 63 -11.262 6.966 0.825 1.00 0.00 O ATOM 0 H GLU A 63 -15.015 3.690 4.775 1.00 0.00 H new ATOM 0 HA GLU A 63 -15.578 5.558 2.718 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -13.392 6.534 3.613 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -12.665 5.095 2.928 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -13.440 5.679 0.683 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -14.427 6.988 1.302 1.00 0.00 H new ATOM 882 N LYS A 64 -14.348 3.198 1.532 1.00 0.00 N ATOM 883 CA LYS A 64 -14.199 1.870 1.008 1.00 0.00 C ATOM 884 C LYS A 64 -13.264 2.222 -0.116 1.00 0.00 C ATOM 885 O LYS A 64 -12.898 3.399 -0.205 1.00 0.00 O ATOM 886 CB LYS A 64 -15.540 1.253 0.521 1.00 0.00 C ATOM 887 CG LYS A 64 -15.518 -0.273 0.308 1.00 0.00 C ATOM 888 CD LYS A 64 -16.915 -0.915 0.182 1.00 0.00 C ATOM 889 CE LYS A 64 -17.658 -0.537 -1.112 1.00 0.00 C ATOM 890 NZ LYS A 64 -18.969 -1.222 -1.208 1.00 0.00 N ATOM 0 H LYS A 64 -14.153 3.918 0.836 1.00 0.00 H new ATOM 0 HA LYS A 64 -13.854 1.106 1.705 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -16.317 1.492 1.247 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -15.823 1.731 -0.417 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -14.946 -0.494 -0.593 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -14.991 -0.737 1.142 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -16.812 -1.999 0.227 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -17.520 -0.617 1.038 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -17.807 0.542 -1.144 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -17.045 -0.800 -1.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -19.442 -0.944 -2.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -18.824 -2.252 -1.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -19.562 -0.951 -0.398 1.00 0.00 H new ATOM 904 N CYS A 65 -12.852 1.273 -0.999 1.00 0.00 N ATOM 905 CA CYS A 65 -11.988 1.558 -2.140 1.00 0.00 C ATOM 906 C CYS A 65 -12.689 2.563 -3.018 1.00 0.00 C ATOM 907 O CYS A 65 -13.868 2.394 -3.318 1.00 0.00 O ATOM 908 CB CYS A 65 -11.628 0.307 -3.008 1.00 0.00 C ATOM 909 SG CYS A 65 -10.621 0.665 -4.500 1.00 0.00 S ATOM 0 H CYS A 65 -13.119 0.291 -0.925 1.00 0.00 H new ATOM 0 HA CYS A 65 -11.047 1.931 -1.736 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -11.087 -0.406 -2.385 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.553 -0.179 -3.320 1.00 0.00 H new ATOM 914 N HIS A 66 -11.993 3.648 -3.416 1.00 0.00 N ATOM 915 CA HIS A 66 -12.628 4.647 -4.223 1.00 0.00 C ATOM 916 C HIS A 66 -11.497 5.175 -5.021 1.00 0.00 C ATOM 917 O HIS A 66 -10.356 5.148 -4.561 1.00 0.00 O ATOM 918 CB HIS A 66 -13.371 5.773 -3.444 1.00 0.00 C ATOM 919 CG HIS A 66 -12.644 7.062 -3.150 1.00 0.00 C ATOM 920 ND1 HIS A 66 -11.742 7.229 -2.135 1.00 0.00 N ATOM 921 CD2 HIS A 66 -12.795 8.266 -3.751 1.00 0.00 C ATOM 922 CE1 HIS A 66 -11.374 8.505 -2.111 1.00 0.00 C ATOM 923 NE2 HIS A 66 -11.997 9.153 -3.083 1.00 0.00 N ATOM 0 H HIS A 66 -11.016 3.831 -3.186 1.00 0.00 H new ATOM 0 HA HIS A 66 -13.442 4.221 -4.809 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -14.271 6.024 -4.006 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -13.697 5.354 -2.492 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -11.409 6.499 -1.505 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -13.427 8.485 -4.599 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -10.678 8.944 -1.411 1.00 0.00 H new ATOM 932 N SER A 67 -11.772 5.645 -6.245 1.00 0.00 N ATOM 933 CA SER A 67 -10.783 6.072 -7.171 1.00 0.00 C ATOM 934 C SER A 67 -11.756 6.659 -8.198 1.00 0.00 C ATOM 935 O SER A 67 -12.970 6.565 -7.949 1.00 0.00 O ATOM 936 CB SER A 67 -9.964 4.912 -7.792 1.00 0.00 C ATOM 937 OG SER A 67 -8.698 5.376 -8.246 1.00 0.00 O ATOM 0 H SER A 67 -12.723 5.730 -6.603 1.00 0.00 H new ATOM 0 HA SER A 67 -10.004 6.718 -6.764 1.00 0.00 H new ATOM 0 HB2 SER A 67 -9.824 4.123 -7.053 1.00 0.00 H new ATOM 0 HB3 SER A 67 -10.516 4.475 -8.624 1.00 0.00 H new ATOM 0 HG SER A 67 -7.985 4.908 -7.763 1.00 0.00 H new HETATM 943 N NH2 A 68 -11.228 7.212 -9.321 1.00 0.00 N TER 946 NH2 A 68