USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 474 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 14 CYS SG : rot -114:sc= -6.87! USER MOD Set 1.2: A 23 CYS SG : rot -9:sc= -2.28! USER MOD Single : A 1 GLY N :NH3+ -161:sc= 0.00487 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0758 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -120:sc= 0 (180deg=-0.129) USER MOD Single : A 7 THR OG1 : rot 63:sc= 0.034 USER MOD Single : A 8 THR OG1 : rot 71:sc= 0.348 USER MOD Single : A 9 MET CE :methyl 136:sc= -0.0438 (180deg=-0.59) USER MOD Single : A 11 GLN : amide:sc= -1.8 K(o=-1.8,f=-0.022) USER MOD Single : A 16 HIS : no HE2:sc= -1.5 X(o=-1.5,f=-1.2) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl -158:sc= -0.24 (180deg=-1.04) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.363 USER MOD Single : A 25 LYS NZ :NH3+ -148:sc= 0.174 (180deg=9.9e-05) USER MOD Single : A 26 CYS SG : rot 48:sc= -3.51! USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0124 K(o=-0.012,f=-1.5) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.317 K(o=-0.32,f=-5!) USER MOD Single : A 39 LYS NZ :NH3+ -144:sc= 1.7 (180deg=-0.474) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 96:sc= 0.883 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 MET CE :methyl -164:sc= -0.0605 (180deg=-0.426) USER MOD Single : A 70 THR OG1 : rot 89:sc= 0.538 USER MOD Single : A 71 GLN : amide:sc= 0.505 X(o=0.5,f=0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.015 -8.685 0.367 1.00100.00 N ATOM 2 CA GLY A 1 -14.493 -8.328 -0.970 1.00100.00 C ATOM 3 C GLY A 1 -14.094 -9.576 -1.684 1.00100.00 C ATOM 4 O GLY A 1 -14.825 -10.568 -1.679 1.00100.00 O ATOM 0 H1 GLY A 1 -15.581 -7.897 0.740 1.00100.00 H new ATOM 0 H2 GLY A 1 -15.611 -9.534 0.292 1.00100.00 H new ATOM 0 H3 GLY A 1 -14.220 -8.875 1.010 1.00100.00 H new ATOM 0 HA2 GLY A 1 -15.253 -7.794 -1.541 1.00100.00 H new ATOM 0 HA3 GLY A 1 -13.638 -7.659 -0.874 1.00100.00 H new ATOM 10 N SER A 2 -12.906 -9.527 -2.329 1.00100.00 N ATOM 11 CA SER A 2 -12.368 -10.650 -3.052 1.00100.00 C ATOM 12 C SER A 2 -11.734 -11.595 -2.059 1.00100.00 C ATOM 13 O SER A 2 -11.538 -11.250 -0.889 1.00100.00 O ATOM 14 CB SER A 2 -11.334 -10.240 -4.126 1.00100.00 C ATOM 15 OG SER A 2 -10.984 -11.353 -4.919 1.00100.00 O ATOM 0 H SER A 2 -12.311 -8.699 -2.349 1.00100.00 H new ATOM 0 HA SER A 2 -13.188 -11.131 -3.585 1.00100.00 H new ATOM 0 HB2 SER A 2 -11.747 -9.452 -4.756 1.00100.00 H new ATOM 0 HB3 SER A 2 -10.444 -9.832 -3.647 1.00100.00 H new ATOM 0 HG SER A 2 -10.330 -11.080 -5.596 1.00100.00 H new ATOM 21 N THR A 3 -11.416 -12.834 -2.515 1.00100.00 N ATOM 22 CA THR A 3 -10.808 -13.842 -1.682 1.00100.00 C ATOM 23 C THR A 3 -9.326 -13.546 -1.686 1.00100.00 C ATOM 24 O THR A 3 -8.509 -14.200 -2.341 1.00100.00 O ATOM 25 CB THR A 3 -11.110 -15.250 -2.155 1.00100.00 C ATOM 26 OG1 THR A 3 -12.507 -15.424 -2.236 1.00100.00 O ATOM 27 CG2 THR A 3 -10.538 -16.275 -1.178 1.00100.00 C ATOM 0 H THR A 3 -11.584 -13.138 -3.474 1.00100.00 H new ATOM 0 HA THR A 3 -11.215 -13.803 -0.672 1.00100.00 H new ATOM 0 HB THR A 3 -10.654 -15.397 -3.134 1.00100.00 H new ATOM 0 HG1 THR A 3 -12.706 -16.333 -2.543 1.00100.00 H new ATOM 0 HG21 THR A 3 -10.764 -17.281 -1.532 1.00100.00 H new ATOM 0 HG22 THR A 3 -9.458 -16.148 -1.109 1.00100.00 H new ATOM 0 HG23 THR A 3 -10.984 -16.128 -0.194 1.00100.00 H new ATOM 35 N ALA A 4 -8.989 -12.473 -0.951 1.00100.00 N ATOM 36 CA ALA A 4 -7.659 -11.973 -0.777 1.00100.00 C ATOM 37 C ALA A 4 -7.574 -11.529 0.648 1.00100.00 C ATOM 38 O ALA A 4 -8.589 -11.252 1.299 1.00100.00 O ATOM 39 CB ALA A 4 -7.353 -10.755 -1.671 1.00100.00 C ATOM 0 H ALA A 4 -9.685 -11.922 -0.448 1.00100.00 H new ATOM 0 HA ALA A 4 -6.946 -12.754 -1.043 1.00100.00 H new ATOM 0 HB1 ALA A 4 -6.330 -10.422 -1.494 1.00100.00 H new ATOM 0 HB2 ALA A 4 -7.467 -11.034 -2.718 1.00100.00 H new ATOM 0 HB3 ALA A 4 -8.044 -9.947 -1.434 1.00100.00 H new ATOM 45 N MET A 5 -6.329 -11.458 1.165 1.00100.00 N ATOM 46 CA MET A 5 -6.078 -11.050 2.521 1.00100.00 C ATOM 47 C MET A 5 -6.514 -9.632 2.751 1.00100.00 C ATOM 48 O MET A 5 -6.518 -8.816 1.828 1.00100.00 O ATOM 49 CB MET A 5 -4.605 -11.216 2.965 1.00100.00 C ATOM 50 CG MET A 5 -3.729 -10.253 2.169 1.00100.00 C ATOM 51 SD MET A 5 -1.957 -10.380 2.503 1.00100.00 S ATOM 52 CE MET A 5 -1.628 -11.947 1.659 1.00100.00 C ATOM 0 H MET A 5 -5.486 -11.686 0.637 1.00100.00 H new ATOM 0 HA MET A 5 -6.673 -11.726 3.135 1.00100.00 H new ATOM 0 HB2 MET A 5 -4.510 -11.016 4.032 1.00100.00 H new ATOM 0 HB3 MET A 5 -4.277 -12.243 2.803 1.00100.00 H new ATOM 0 HG2 MET A 5 -3.897 -10.427 1.106 1.00100.00 H new ATOM 0 HG3 MET A 5 -4.051 -9.233 2.380 1.00100.00 H new ATOM 0 HE1 MET A 5 -1.240 -12.672 2.375 1.00100.00 H new ATOM 0 HE2 MET A 5 -2.552 -12.326 1.223 1.00100.00 H new ATOM 0 HE3 MET A 5 -0.893 -11.788 0.870 1.00100.00 H new ATOM 62 N ALA A 6 -7.131 -9.417 3.934 1.00100.00 N ATOM 63 CA ALA A 6 -7.654 -8.157 4.396 1.00100.00 C ATOM 64 C ALA A 6 -8.704 -7.570 3.481 1.00100.00 C ATOM 65 O ALA A 6 -8.821 -6.349 3.350 1.00100.00 O ATOM 66 CB ALA A 6 -6.533 -7.126 4.685 1.00100.00 C ATOM 0 H ALA A 6 -7.274 -10.168 4.609 1.00100.00 H new ATOM 0 HA ALA A 6 -8.153 -8.385 5.338 1.00100.00 H new ATOM 0 HB1 ALA A 6 -6.977 -6.193 5.030 1.00100.00 H new ATOM 0 HB2 ALA A 6 -5.868 -7.518 5.454 1.00100.00 H new ATOM 0 HB3 ALA A 6 -5.964 -6.942 3.773 1.00100.00 H new ATOM 72 N THR A 7 -9.508 -8.466 2.846 1.00100.00 N ATOM 73 CA THR A 7 -10.592 -8.161 1.939 1.00100.00 C ATOM 74 C THR A 7 -10.215 -7.195 0.846 1.00100.00 C ATOM 75 O THR A 7 -10.902 -6.198 0.609 1.00100.00 O ATOM 76 CB THR A 7 -11.907 -7.800 2.615 1.00100.00 C ATOM 77 OG1 THR A 7 -11.746 -6.631 3.389 1.00100.00 O ATOM 78 CG2 THR A 7 -12.367 -8.948 3.514 1.00100.00 C ATOM 0 H THR A 7 -9.390 -9.471 2.977 1.00100.00 H new ATOM 0 HA THR A 7 -10.786 -9.113 1.445 1.00100.00 H new ATOM 0 HB THR A 7 -12.659 -7.623 1.846 1.00100.00 H new ATOM 0 HG1 THR A 7 -11.519 -5.879 2.803 1.00100.00 H new ATOM 0 HG21 THR A 7 -13.309 -8.680 3.993 1.00100.00 H new ATOM 0 HG22 THR A 7 -12.508 -9.846 2.913 1.00100.00 H new ATOM 0 HG23 THR A 7 -11.612 -9.137 4.277 1.00100.00 H new ATOM 86 N THR A 8 -9.074 -7.469 0.171 1.00100.00 N ATOM 87 CA THR A 8 -8.599 -6.624 -0.898 1.00100.00 C ATOM 88 C THR A 8 -9.513 -6.805 -2.093 1.00100.00 C ATOM 89 O THR A 8 -9.860 -7.925 -2.470 1.00100.00 O ATOM 90 CB THR A 8 -7.155 -6.918 -1.266 1.00100.00 C ATOM 91 OG1 THR A 8 -6.357 -6.867 -0.111 1.00100.00 O ATOM 92 CG2 THR A 8 -6.606 -5.921 -2.280 1.00100.00 C ATOM 0 H THR A 8 -8.480 -8.275 0.364 1.00100.00 H new ATOM 0 HA THR A 8 -8.620 -5.587 -0.563 1.00100.00 H new ATOM 0 HB THR A 8 -7.130 -7.911 -1.715 1.00100.00 H new ATOM 0 HG1 THR A 8 -6.555 -7.640 0.458 1.00100.00 H new ATOM 0 HG21 THR A 8 -5.571 -6.171 -2.513 1.00100.00 H new ATOM 0 HG22 THR A 8 -7.203 -5.963 -3.191 1.00100.00 H new ATOM 0 HG23 THR A 8 -6.651 -4.915 -1.862 1.00100.00 H new ATOM 100 N MET A 9 -9.939 -5.663 -2.682 1.00100.00 N ATOM 101 CA MET A 9 -10.806 -5.603 -3.837 1.00100.00 C ATOM 102 C MET A 9 -10.017 -5.554 -5.126 1.00100.00 C ATOM 103 O MET A 9 -10.598 -5.638 -6.211 1.00100.00 O ATOM 104 CB MET A 9 -11.718 -4.359 -3.823 1.00100.00 C ATOM 105 CG MET A 9 -12.951 -4.568 -2.947 1.00100.00 C ATOM 106 SD MET A 9 -12.637 -4.743 -1.175 1.00100.00 S ATOM 107 CE MET A 9 -11.999 -3.087 -0.818 1.00100.00 C ATOM 0 H MET A 9 -9.669 -4.741 -2.341 1.00100.00 H new ATOM 0 HA MET A 9 -11.409 -6.510 -3.787 1.00100.00 H new ATOM 0 HB2 MET A 9 -11.155 -3.500 -3.458 1.00100.00 H new ATOM 0 HB3 MET A 9 -12.031 -4.126 -4.841 1.00100.00 H new ATOM 0 HG2 MET A 9 -13.626 -3.725 -3.096 1.00100.00 H new ATOM 0 HG3 MET A 9 -13.473 -5.460 -3.294 1.00100.00 H new ATOM 0 HE1 MET A 9 -12.447 -2.715 0.103 1.00100.00 H new ATOM 0 HE2 MET A 9 -10.916 -3.131 -0.703 1.00100.00 H new ATOM 0 HE3 MET A 9 -12.249 -2.416 -1.640 1.00100.00 H new ATOM 117 N GLU A 10 -8.664 -5.571 -5.021 1.00100.00 N ATOM 118 CA GLU A 10 -7.696 -5.525 -6.090 1.00100.00 C ATOM 119 C GLU A 10 -7.824 -4.296 -6.956 1.00100.00 C ATOM 120 O GLU A 10 -7.609 -4.327 -8.170 1.00100.00 O ATOM 121 CB GLU A 10 -7.642 -6.839 -6.910 1.00100.00 C ATOM 122 CG GLU A 10 -7.400 -8.019 -5.967 1.00100.00 C ATOM 123 CD GLU A 10 -7.308 -9.340 -6.721 1.00100.00 C ATOM 124 OE1 GLU A 10 -7.964 -9.444 -7.780 1.00100.00 O1- ATOM 125 OE2 GLU A 10 -6.589 -10.229 -6.216 1.00100.00 O ATOM 0 H GLU A 10 -8.211 -5.621 -4.108 1.00100.00 H new ATOM 0 HA GLU A 10 -6.725 -5.437 -5.602 1.00100.00 H new ATOM 0 HB2 GLU A 10 -8.576 -6.980 -7.453 1.00100.00 H new ATOM 0 HB3 GLU A 10 -6.846 -6.784 -7.653 1.00100.00 H new ATOM 0 HG2 GLU A 10 -6.478 -7.855 -5.409 1.00100.00 H new ATOM 0 HG3 GLU A 10 -8.209 -8.073 -5.238 1.00100.00 H new ATOM 132 N GLN A 11 -8.170 -3.162 -6.303 1.00100.00 N ATOM 133 CA GLN A 11 -8.311 -1.888 -6.952 1.00100.00 C ATOM 134 C GLN A 11 -7.376 -0.870 -6.332 1.00100.00 C ATOM 135 O GLN A 11 -7.632 0.334 -6.387 1.00100.00 O ATOM 136 CB GLN A 11 -9.775 -1.376 -7.027 1.00100.00 C ATOM 137 CG GLN A 11 -10.439 -1.312 -5.657 1.00100.00 C ATOM 138 CD GLN A 11 -11.862 -0.779 -5.769 1.00100.00 C ATOM 139 OE1 GLN A 11 -12.079 0.308 -6.295 1.00100.00 O ATOM 140 NE2 GLN A 11 -12.833 -1.546 -5.266 1.00100.00 N ATOM 0 H GLN A 11 -8.356 -3.132 -5.300 1.00100.00 H new ATOM 0 HA GLN A 11 -8.020 -2.035 -7.992 1.00100.00 H new ATOM 0 HB2 GLN A 11 -9.788 -0.385 -7.480 1.00100.00 H new ATOM 0 HB3 GLN A 11 -10.353 -2.032 -7.678 1.00100.00 H new ATOM 0 HG2 GLN A 11 -10.452 -2.305 -5.208 1.00100.00 H new ATOM 0 HG3 GLN A 11 -9.857 -0.671 -4.995 1.00100.00 H new ATOM 0 HE21 GLN A 11 -12.604 -2.443 -4.838 1.00100.00 H new ATOM 0 HE22 GLN A 11 -13.803 -1.235 -5.310 1.00100.00 H new ATOM 149 N GLU A 12 -6.249 -1.354 -5.739 1.00100.00 N ATOM 150 CA GLU A 12 -5.215 -0.564 -5.105 1.00100.00 C ATOM 151 C GLU A 12 -5.684 0.405 -4.046 1.00100.00 C ATOM 152 O GLU A 12 -5.399 1.605 -4.096 1.00100.00 O ATOM 153 CB GLU A 12 -4.263 0.107 -6.125 1.00100.00 C ATOM 154 CG GLU A 12 -3.543 -0.942 -6.970 1.00100.00 C ATOM 155 CD GLU A 12 -2.549 -0.303 -7.934 1.00100.00 C ATOM 156 OE1 GLU A 12 -2.457 0.944 -7.929 1.00100.00 O1- ATOM 157 OE2 GLU A 12 -1.892 -1.080 -8.660 1.00100.00 O ATOM 0 H GLU A 12 -6.051 -2.354 -5.701 1.00100.00 H new ATOM 0 HA GLU A 12 -4.640 -1.306 -4.551 1.00100.00 H new ATOM 0 HB2 GLU A 12 -4.830 0.775 -6.773 1.00100.00 H new ATOM 0 HB3 GLU A 12 -3.532 0.720 -5.598 1.00100.00 H new ATOM 0 HG2 GLU A 12 -3.019 -1.639 -6.316 1.00100.00 H new ATOM 0 HG3 GLU A 12 -4.275 -1.521 -7.533 1.00100.00 H new ATOM 164 N ILE A 13 -6.452 -0.125 -3.065 1.00100.00 N ATOM 165 CA ILE A 13 -6.974 0.692 -2.000 1.00100.00 C ATOM 166 C ILE A 13 -6.236 0.476 -0.706 1.00100.00 C ATOM 167 O ILE A 13 -6.132 -0.637 -0.188 1.00100.00 O ATOM 168 CB ILE A 13 -8.480 0.544 -1.761 1.00100.00 C ATOM 169 CG1 ILE A 13 -8.948 -0.871 -1.379 1.00100.00 C ATOM 170 CG2 ILE A 13 -9.198 1.043 -3.011 1.00100.00 C ATOM 171 CD1 ILE A 13 -8.635 -1.968 -2.399 1.00100.00 C ATOM 0 H ILE A 13 -6.710 -1.110 -3.009 1.00100.00 H new ATOM 0 HA ILE A 13 -6.809 1.712 -2.349 1.00100.00 H new ATOM 0 HB ILE A 13 -8.731 1.142 -0.885 1.00100.00 H new ATOM 0 HG12 ILE A 13 -8.489 -1.142 -0.428 1.00100.00 H new ATOM 0 HG13 ILE A 13 -10.026 -0.847 -1.217 1.00100.00 H new ATOM 0 HG21 ILE A 13 -10.275 0.951 -2.873 1.00100.00 H new ATOM 0 HG22 ILE A 13 -8.942 2.088 -3.185 1.00100.00 H new ATOM 0 HG23 ILE A 13 -8.890 0.447 -3.870 1.00100.00 H new ATOM 0 HD11 ILE A 13 -9.008 -2.924 -2.031 1.00100.00 H new ATOM 0 HD12 ILE A 13 -9.117 -1.731 -3.347 1.00100.00 H new ATOM 0 HD13 ILE A 13 -7.557 -2.031 -2.546 1.00100.00 H new ATOM 183 N CYS A 14 -5.650 1.586 -0.217 1.00100.00 N ATOM 184 CA CYS A 14 -4.902 1.711 1.013 1.00100.00 C ATOM 185 C CYS A 14 -4.734 3.174 1.307 1.00100.00 C ATOM 186 O CYS A 14 -5.208 4.031 0.554 1.00100.00 O ATOM 187 CB CYS A 14 -3.491 1.090 1.026 1.00100.00 C ATOM 188 SG CYS A 14 -3.617 -0.698 0.860 1.00100.00 S ATOM 0 H CYS A 14 -5.701 2.472 -0.720 1.00100.00 H new ATOM 0 HA CYS A 14 -5.483 1.158 1.751 1.00100.00 H new ATOM 0 HB2 CYS A 14 -2.895 1.500 0.211 1.00100.00 H new ATOM 0 HB3 CYS A 14 -2.979 1.344 1.954 1.00100.00 H new ATOM 0 HG CYS A 14 -3.197 -1.266 1.951 1.00100.00 H new ATOM 193 N ALA A 15 -4.092 3.495 2.463 1.00100.00 N ATOM 194 CA ALA A 15 -3.782 4.852 2.858 1.00100.00 C ATOM 195 C ALA A 15 -2.847 5.395 1.796 1.00100.00 C ATOM 196 O ALA A 15 -2.996 6.533 1.346 1.00100.00 O ATOM 197 CB ALA A 15 -3.051 4.922 4.214 1.00100.00 C ATOM 0 H ALA A 15 -3.782 2.795 3.137 1.00100.00 H new ATOM 0 HA ALA A 15 -4.709 5.417 2.958 1.00100.00 H new ATOM 0 HB1 ALA A 15 -2.843 5.963 4.462 1.00100.00 H new ATOM 0 HB2 ALA A 15 -3.679 4.483 4.989 1.00100.00 H new ATOM 0 HB3 ALA A 15 -2.114 4.370 4.151 1.00100.00 H new ATOM 203 N HIS A 16 -1.868 4.553 1.379 1.00100.00 N ATOM 204 CA HIS A 16 -0.918 4.845 0.342 1.00100.00 C ATOM 205 C HIS A 16 -1.472 4.311 -0.967 1.00100.00 C ATOM 206 O HIS A 16 -2.615 3.855 -1.035 1.00100.00 O ATOM 207 CB HIS A 16 0.514 4.369 0.663 1.00100.00 C ATOM 208 CG HIS A 16 1.069 5.070 1.871 1.00100.00 C ATOM 209 ND1 HIS A 16 1.673 6.305 1.885 1.00100.00 N ATOM 210 CD2 HIS A 16 1.012 4.618 3.159 1.00100.00 C ATOM 211 CE1 HIS A 16 1.984 6.582 3.165 1.00100.00 C ATOM 212 NE2 HIS A 16 1.602 5.586 3.979 1.00100.00 N ATOM 0 H HIS A 16 -1.737 3.627 1.787 1.00100.00 H new ATOM 0 HA HIS A 16 -0.795 5.925 0.257 1.00100.00 H new ATOM 0 HB2 HIS A 16 0.511 3.293 0.835 1.00100.00 H new ATOM 0 HB3 HIS A 16 1.161 4.553 -0.195 1.00100.00 H new ATOM 0 HD1 HIS A 16 1.852 6.900 1.076 1.00100.00 H new ATOM 0 HD2 HIS A 16 0.587 3.680 3.486 1.00100.00 H new ATOM 0 HE1 HIS A 16 2.476 7.486 3.493 1.00100.00 H new ATOM 220 N SER A 17 -0.673 4.380 -2.051 1.00100.00 N ATOM 221 CA SER A 17 -1.065 3.978 -3.376 1.00100.00 C ATOM 222 C SER A 17 -1.476 2.555 -3.648 1.00100.00 C ATOM 223 O SER A 17 -2.467 2.348 -4.348 1.00100.00 O ATOM 224 CB SER A 17 0.024 4.353 -4.407 1.00100.00 C ATOM 225 OG SER A 17 1.220 3.664 -4.114 1.00100.00 O ATOM 0 H SER A 17 0.284 4.729 -2.005 1.00100.00 H new ATOM 0 HA SER A 17 -1.996 4.537 -3.473 1.00100.00 H new ATOM 0 HB2 SER A 17 -0.313 4.102 -5.413 1.00100.00 H new ATOM 0 HB3 SER A 17 0.200 5.429 -4.388 1.00100.00 H new ATOM 0 HG SER A 17 1.906 3.904 -4.772 1.00100.00 H new ATOM 231 N MET A 18 -0.747 1.556 -3.105 1.00100.00 N ATOM 232 CA MET A 18 -1.024 0.161 -3.366 1.00100.00 C ATOM 233 C MET A 18 -2.079 -0.522 -2.528 1.00100.00 C ATOM 234 O MET A 18 -2.942 0.144 -1.963 1.00100.00 O ATOM 235 CB MET A 18 0.261 -0.684 -3.443 1.00100.00 C ATOM 236 CG MET A 18 1.225 -0.152 -4.500 1.00100.00 C ATOM 237 SD MET A 18 0.588 -0.306 -6.191 1.00100.00 S ATOM 238 CE MET A 18 0.413 -2.110 -6.276 1.00100.00 C ATOM 0 H MET A 18 0.043 1.712 -2.479 1.00100.00 H new ATOM 0 HA MET A 18 -1.494 0.213 -4.348 1.00100.00 H new ATOM 0 HB2 MET A 18 0.753 -0.687 -2.470 1.00100.00 H new ATOM 0 HB3 MET A 18 0.003 -1.718 -3.673 1.00100.00 H new ATOM 0 HG2 MET A 18 1.438 0.897 -4.293 1.00100.00 H new ATOM 0 HG3 MET A 18 2.170 -0.690 -4.424 1.00100.00 H new ATOM 0 HE1 MET A 18 0.414 -2.427 -7.319 1.00100.00 H new ATOM 0 HE2 MET A 18 1.245 -2.581 -5.753 1.00100.00 H new ATOM 0 HE3 MET A 18 -0.525 -2.407 -5.808 1.00100.00 H new ATOM 248 N THR A 19 -2.268 -1.842 -2.809 1.00100.00 N ATOM 249 CA THR A 19 -3.221 -2.734 -2.182 1.00100.00 C ATOM 250 C THR A 19 -2.828 -3.084 -0.770 1.00100.00 C ATOM 251 O THR A 19 -1.703 -2.822 -0.342 1.00100.00 O ATOM 252 CB THR A 19 -3.388 -4.058 -2.915 1.00100.00 C ATOM 253 OG1 THR A 19 -2.147 -4.720 -2.979 1.00100.00 O ATOM 254 CG2 THR A 19 -3.926 -3.834 -4.326 1.00100.00 C ATOM 0 H THR A 19 -1.716 -2.316 -3.524 1.00100.00 H new ATOM 0 HA THR A 19 -4.155 -2.173 -2.208 1.00100.00 H new ATOM 0 HB THR A 19 -4.104 -4.671 -2.367 1.00100.00 H new ATOM 0 HG1 THR A 19 -2.255 -5.573 -3.449 1.00100.00 H new ATOM 0 HG21 THR A 19 -4.037 -4.794 -4.830 1.00100.00 H new ATOM 0 HG22 THR A 19 -4.895 -3.339 -4.271 1.00100.00 H new ATOM 0 HG23 THR A 19 -3.230 -3.209 -4.886 1.00100.00 H new ATOM 262 N PHE A 20 -3.779 -3.700 -0.013 1.00100.00 N ATOM 263 CA PHE A 20 -3.593 -4.114 1.364 1.00100.00 C ATOM 264 C PHE A 20 -2.467 -5.108 1.449 1.00100.00 C ATOM 265 O PHE A 20 -1.648 -5.047 2.365 1.00100.00 O ATOM 266 CB PHE A 20 -4.839 -4.770 1.991 1.00100.00 C ATOM 267 CG PHE A 20 -5.945 -3.763 2.189 1.00100.00 C ATOM 268 CD1 PHE A 20 -5.774 -2.722 3.113 1.00100.00 C ATOM 269 CD2 PHE A 20 -7.123 -3.840 1.434 1.00100.00 C ATOM 270 CE1 PHE A 20 -6.779 -1.761 3.282 1.00100.00 C ATOM 271 CE2 PHE A 20 -8.131 -2.883 1.607 1.00100.00 C ATOM 272 CZ PHE A 20 -7.958 -1.842 2.530 1.00100.00 C ATOM 0 H PHE A 20 -4.709 -3.917 -0.372 1.00100.00 H new ATOM 0 HA PHE A 20 -3.378 -3.201 1.919 1.00100.00 H new ATOM 0 HB2 PHE A 20 -5.190 -5.578 1.349 1.00100.00 H new ATOM 0 HB3 PHE A 20 -4.575 -5.217 2.949 1.00100.00 H new ATOM 0 HD1 PHE A 20 -4.866 -2.661 3.695 1.00100.00 H new ATOM 0 HD2 PHE A 20 -7.254 -4.638 0.718 1.00100.00 H new ATOM 0 HE1 PHE A 20 -6.645 -0.958 3.992 1.00100.00 H new ATOM 0 HE2 PHE A 20 -9.041 -2.947 1.029 1.00100.00 H new ATOM 0 HZ PHE A 20 -8.734 -1.102 2.661 1.00100.00 H new ATOM 282 N GLU A 21 -2.385 -6.020 0.453 1.00100.00 N ATOM 283 CA GLU A 21 -1.372 -7.041 0.329 1.00100.00 C ATOM 284 C GLU A 21 -0.015 -6.388 0.197 1.00100.00 C ATOM 285 O GLU A 21 0.965 -6.852 0.781 1.00100.00 O ATOM 286 CB GLU A 21 -1.583 -7.882 -0.945 1.00100.00 C ATOM 287 CG GLU A 21 -2.959 -8.541 -0.965 1.00100.00 C ATOM 288 CD GLU A 21 -3.160 -9.371 -2.229 1.00100.00 C ATOM 289 OE1 GLU A 21 -2.575 -8.988 -3.266 1.00100.00 O1- ATOM 290 OE2 GLU A 21 -3.904 -10.370 -2.138 1.00100.00 O ATOM 0 H GLU A 21 -3.063 -6.048 -0.309 1.00100.00 H new ATOM 0 HA GLU A 21 -1.435 -7.675 1.213 1.00100.00 H new ATOM 0 HB2 GLU A 21 -1.471 -7.246 -1.823 1.00100.00 H new ATOM 0 HB3 GLU A 21 -0.811 -8.649 -1.007 1.00100.00 H new ATOM 0 HG2 GLU A 21 -3.072 -9.178 -0.088 1.00100.00 H new ATOM 0 HG3 GLU A 21 -3.732 -7.775 -0.904 1.00100.00 H new ATOM 297 N GLU A 22 0.041 -5.268 -0.561 1.00100.00 N ATOM 298 CA GLU A 22 1.235 -4.514 -0.835 1.00100.00 C ATOM 299 C GLU A 22 1.454 -3.388 0.168 1.00100.00 C ATOM 300 O GLU A 22 2.375 -2.584 -0.012 1.00100.00 O ATOM 301 CB GLU A 22 1.178 -3.924 -2.262 1.00100.00 C ATOM 302 CG GLU A 22 0.972 -4.992 -3.337 1.00100.00 C ATOM 303 CD GLU A 22 2.149 -5.948 -3.426 1.00100.00 C ATOM 304 OE1 GLU A 22 3.173 -5.538 -4.016 1.00100.00 O1- ATOM 305 OE2 GLU A 22 2.001 -7.077 -2.912 1.00100.00 O ATOM 0 H GLU A 22 -0.787 -4.870 -1.004 1.00100.00 H new ATOM 0 HA GLU A 22 2.073 -5.205 -0.748 1.00100.00 H new ATOM 0 HB2 GLU A 22 0.367 -3.198 -2.318 1.00100.00 H new ATOM 0 HB3 GLU A 22 2.103 -3.385 -2.465 1.00100.00 H new ATOM 0 HG2 GLU A 22 0.064 -5.555 -3.119 1.00100.00 H new ATOM 0 HG3 GLU A 22 0.824 -4.509 -4.303 1.00100.00 H new ATOM 312 N CYS A 23 0.653 -3.323 1.279 1.00100.00 N ATOM 313 CA CYS A 23 0.788 -2.284 2.282 1.00100.00 C ATOM 314 C CYS A 23 2.155 -2.222 2.929 1.00100.00 C ATOM 315 O CYS A 23 2.653 -1.098 3.043 1.00100.00 O ATOM 316 CB CYS A 23 -0.206 -2.331 3.471 1.00100.00 C ATOM 317 SG CYS A 23 -1.812 -1.661 3.020 1.00100.00 S ATOM 0 H CYS A 23 -0.088 -3.995 1.477 1.00100.00 H new ATOM 0 HA CYS A 23 0.579 -1.413 1.661 1.00100.00 H new ATOM 0 HB2 CYS A 23 -0.323 -3.361 3.808 1.00100.00 H new ATOM 0 HB3 CYS A 23 0.202 -1.766 4.309 1.00100.00 H new ATOM 0 HG CYS A 23 -1.737 -1.108 1.846 1.00100.00 H new ATOM 322 N PRO A 24 2.826 -3.347 3.361 1.00100.00 N ATOM 323 CA PRO A 24 4.146 -3.266 3.951 1.00100.00 C ATOM 324 C PRO A 24 5.159 -2.677 3.001 1.00100.00 C ATOM 325 O PRO A 24 6.048 -1.959 3.461 1.00100.00 O ATOM 326 CB PRO A 24 4.497 -4.671 4.442 1.00100.00 C ATOM 327 CG PRO A 24 3.641 -5.558 3.537 1.00100.00 C ATOM 328 CD PRO A 24 2.384 -4.725 3.284 1.00100.00 C ATOM 0 HA PRO A 24 4.158 -2.577 4.795 1.00100.00 H new ATOM 0 HB2 PRO A 24 5.560 -4.886 4.333 1.00100.00 H new ATOM 0 HB3 PRO A 24 4.250 -4.807 5.495 1.00100.00 H new ATOM 0 HG2 PRO A 24 4.157 -5.795 2.606 1.00100.00 H new ATOM 0 HG3 PRO A 24 3.401 -6.506 4.019 1.00100.00 H new ATOM 0 HD2 PRO A 24 1.953 -4.947 2.308 1.00100.00 H new ATOM 0 HD3 PRO A 24 1.615 -4.935 4.027 1.00100.00 H new ATOM 336 N LYS A 25 5.029 -2.974 1.686 1.00100.00 N ATOM 337 CA LYS A 25 5.889 -2.486 0.633 1.00100.00 C ATOM 338 C LYS A 25 5.751 -0.995 0.475 1.00100.00 C ATOM 339 O LYS A 25 6.747 -0.295 0.288 1.00100.00 O ATOM 340 CB LYS A 25 5.604 -3.184 -0.698 1.00100.00 C ATOM 341 CG LYS A 25 5.881 -4.679 -0.560 1.00100.00 C ATOM 342 CD LYS A 25 5.541 -5.369 -1.876 1.00100.00 C ATOM 343 CE LYS A 25 5.790 -6.870 -1.756 1.00100.00 C ATOM 344 NZ LYS A 25 5.408 -7.563 -2.996 1.00100.00 N1+ ATOM 0 H LYS A 25 4.289 -3.584 1.339 1.00100.00 H new ATOM 0 HA LYS A 25 6.914 -2.716 0.922 1.00100.00 H new ATOM 0 HB2 LYS A 25 4.567 -3.021 -0.991 1.00100.00 H new ATOM 0 HB3 LYS A 25 6.228 -2.759 -1.484 1.00100.00 H new ATOM 0 HG2 LYS A 25 6.928 -4.846 -0.306 1.00100.00 H new ATOM 0 HG3 LYS A 25 5.286 -5.099 0.251 1.00100.00 H new ATOM 0 HD2 LYS A 25 4.498 -5.184 -2.135 1.00100.00 H new ATOM 0 HD3 LYS A 25 6.147 -4.954 -2.681 1.00100.00 H new ATOM 0 HE2 LYS A 25 6.843 -7.053 -1.541 1.00100.00 H new ATOM 0 HE3 LYS A 25 5.220 -7.272 -0.919 1.00100.00 H new ATOM 0 HZ1 LYS A 25 5.064 -8.517 -2.768 1.00100.00 H new ATOM 0 HZ2 LYS A 25 4.655 -7.028 -3.475 1.00100.00 H new ATOM 0 HZ3 LYS A 25 6.235 -7.634 -3.623 1.00100.00 H new ATOM 358 N CYS A 26 4.497 -0.491 0.595 1.00100.00 N ATOM 359 CA CYS A 26 4.141 0.911 0.510 1.00100.00 C ATOM 360 C CYS A 26 4.637 1.669 1.714 1.00100.00 C ATOM 361 O CYS A 26 4.619 2.903 1.709 1.00100.00 O ATOM 362 CB CYS A 26 2.623 1.144 0.518 1.00100.00 C ATOM 363 SG CYS A 26 1.982 0.722 -1.102 1.00100.00 S ATOM 0 H CYS A 26 3.688 -1.090 0.760 1.00100.00 H new ATOM 0 HA CYS A 26 4.589 1.250 -0.424 1.00100.00 H new ATOM 0 HB2 CYS A 26 2.149 0.532 1.285 1.00100.00 H new ATOM 0 HB3 CYS A 26 2.399 2.184 0.756 1.00100.00 H new ATOM 0 HG CYS A 26 2.455 -0.432 -1.469 1.00100.00 H new ATOM 369 N SER A 27 5.127 0.933 2.752 1.00100.00 N ATOM 370 CA SER A 27 5.595 1.431 4.017 1.00100.00 C ATOM 371 C SER A 27 4.441 2.118 4.702 1.00100.00 C ATOM 372 O SER A 27 4.580 3.156 5.350 1.00100.00 O ATOM 373 CB SER A 27 6.844 2.340 3.881 1.00100.00 C ATOM 374 OG SER A 27 7.885 1.627 3.254 1.00100.00 O ATOM 0 H SER A 27 5.197 -0.083 2.693 1.00100.00 H new ATOM 0 HA SER A 27 5.937 0.598 4.631 1.00100.00 H new ATOM 0 HB2 SER A 27 6.597 3.228 3.300 1.00100.00 H new ATOM 0 HB3 SER A 27 7.166 2.682 4.865 1.00100.00 H new ATOM 0 HG SER A 27 8.672 2.205 3.168 1.00100.00 H new ATOM 380 N ALA A 28 3.245 1.487 4.549 1.00100.00 N ATOM 381 CA ALA A 28 2.004 1.928 5.117 1.00100.00 C ATOM 382 C ALA A 28 2.053 1.880 6.603 1.00100.00 C ATOM 383 O ALA A 28 1.557 2.795 7.253 1.00100.00 O ATOM 384 CB ALA A 28 0.782 1.117 4.656 1.00100.00 C ATOM 0 H ALA A 28 3.148 0.631 4.003 1.00100.00 H new ATOM 0 HA ALA A 28 1.882 2.951 4.760 1.00100.00 H new ATOM 0 HB1 ALA A 28 -0.117 1.512 5.130 1.00100.00 H new ATOM 0 HB2 ALA A 28 0.684 1.191 3.573 1.00100.00 H new ATOM 0 HB3 ALA A 28 0.911 0.072 4.938 1.00100.00 H new ATOM 390 N LEU A 29 2.666 0.814 7.169 1.00100.00 N ATOM 391 CA LEU A 29 2.794 0.629 8.594 1.00100.00 C ATOM 392 C LEU A 29 3.612 1.759 9.185 1.00100.00 C ATOM 393 O LEU A 29 3.241 2.338 10.206 1.00100.00 O ATOM 394 CB LEU A 29 3.508 -0.702 8.913 1.00100.00 C ATOM 395 CG LEU A 29 2.796 -1.890 8.261 1.00100.00 C ATOM 396 CD1 LEU A 29 3.576 -3.167 8.568 1.00100.00 C ATOM 397 CD2 LEU A 29 1.370 -2.034 8.792 1.00100.00 C ATOM 0 H LEU A 29 3.084 0.061 6.623 1.00100.00 H new ATOM 0 HA LEU A 29 1.792 0.616 9.023 1.00100.00 H new ATOM 0 HB2 LEU A 29 4.539 -0.657 8.562 1.00100.00 H new ATOM 0 HB3 LEU A 29 3.545 -0.847 9.993 1.00100.00 H new ATOM 0 HG LEU A 29 2.749 -1.720 7.185 1.00100.00 H new ATOM 0 HD11 LEU A 29 3.076 -4.019 8.107 1.00100.00 H new ATOM 0 HD12 LEU A 29 4.587 -3.081 8.169 1.00100.00 H new ATOM 0 HD13 LEU A 29 3.623 -3.314 9.647 1.00100.00 H new ATOM 0 HD21 LEU A 29 0.887 -2.885 8.312 1.00100.00 H new ATOM 0 HD22 LEU A 29 1.397 -2.193 9.870 1.00100.00 H new ATOM 0 HD23 LEU A 29 0.807 -1.127 8.573 1.00100.00 H new ATOM 409 N GLN A 30 4.734 2.100 8.509 1.00100.00 N ATOM 410 CA GLN A 30 5.641 3.158 8.873 1.00100.00 C ATOM 411 C GLN A 30 5.037 4.535 8.754 1.00100.00 C ATOM 412 O GLN A 30 5.286 5.389 9.606 1.00100.00 O ATOM 413 CB GLN A 30 6.919 3.191 8.012 1.00100.00 C ATOM 414 CG GLN A 30 7.685 1.873 8.083 1.00100.00 C ATOM 415 CD GLN A 30 8.980 1.963 7.283 1.00100.00 C ATOM 416 OE1 GLN A 30 9.137 2.846 6.441 1.00100.00 O ATOM 417 NE2 GLN A 30 9.913 1.048 7.555 1.00100.00 N ATOM 0 H GLN A 30 5.024 1.610 7.662 1.00100.00 H new ATOM 0 HA GLN A 30 5.876 2.925 9.912 1.00100.00 H new ATOM 0 HB2 GLN A 30 6.654 3.402 6.976 1.00100.00 H new ATOM 0 HB3 GLN A 30 7.563 4.004 8.348 1.00100.00 H new ATOM 0 HG2 GLN A 30 7.909 1.631 9.122 1.00100.00 H new ATOM 0 HG3 GLN A 30 7.066 1.065 7.694 1.00100.00 H new ATOM 0 HE21 GLN A 30 9.737 0.335 8.262 1.00100.00 H new ATOM 0 HE22 GLN A 30 10.802 1.062 7.055 1.00100.00 H new ATOM 426 N TYR A 31 4.212 4.754 7.691 1.00100.00 N ATOM 427 CA TYR A 31 3.591 6.016 7.319 1.00100.00 C ATOM 428 C TYR A 31 4.610 7.017 6.816 1.00100.00 C ATOM 429 O TYR A 31 4.339 8.217 6.715 1.00100.00 O ATOM 430 CB TYR A 31 2.638 6.677 8.356 1.00100.00 C ATOM 431 CG TYR A 31 1.441 5.802 8.638 1.00100.00 C ATOM 432 CD1 TYR A 31 0.402 5.728 7.699 1.00100.00 C ATOM 433 CD2 TYR A 31 1.390 5.032 9.808 1.00100.00 C ATOM 434 CE1 TYR A 31 -0.697 4.890 7.929 1.00100.00 C ATOM 435 CE2 TYR A 31 0.295 4.191 10.046 1.00100.00 C ATOM 436 CZ TYR A 31 -0.754 4.118 9.107 1.00100.00 C ATOM 437 OH TYR A 31 -1.819 3.295 9.334 1.00100.00 O ATOM 0 H TYR A 31 3.962 4.001 7.049 1.00100.00 H new ATOM 0 HA TYR A 31 2.924 5.717 6.511 1.00100.00 H new ATOM 0 HB2 TYR A 31 3.180 6.865 9.283 1.00100.00 H new ATOM 0 HB3 TYR A 31 2.304 7.644 7.981 1.00100.00 H new ATOM 0 HD1 TYR A 31 0.449 6.319 6.796 1.00100.00 H new ATOM 0 HD2 TYR A 31 2.195 5.087 10.526 1.00100.00 H new ATOM 0 HE1 TYR A 31 -1.498 4.836 7.206 1.00100.00 H new ATOM 0 HE2 TYR A 31 0.255 3.599 10.948 1.00100.00 H new ATOM 0 HH TYR A 31 -1.700 2.835 10.191 1.00100.00 H new ATOM 447 N ARG A 32 5.809 6.506 6.453 1.00100.00 N ATOM 448 CA ARG A 32 6.913 7.248 5.918 1.00100.00 C ATOM 449 C ARG A 32 6.976 6.659 4.542 1.00100.00 C ATOM 450 O ARG A 32 7.192 5.456 4.388 1.00100.00 O ATOM 451 CB ARG A 32 8.207 6.943 6.695 1.00100.00 C ATOM 452 CG ARG A 32 9.432 7.661 6.134 1.00100.00 C ATOM 453 CD ARG A 32 10.610 7.400 7.077 1.00100.00 C ATOM 454 NE ARG A 32 10.411 8.068 8.367 1.00100.00 N ATOM 455 CZ ARG A 32 10.930 9.266 8.678 1.00100.00 C ATOM 456 NH1 ARG A 32 11.709 9.920 7.807 1.00100.00 N1+ ATOM 457 NH2 ARG A 32 10.667 9.812 9.872 1.00100.00 N ATOM 0 H ARG A 32 6.016 5.511 6.540 1.00100.00 H new ATOM 0 HA ARG A 32 6.803 8.332 5.958 1.00100.00 H new ATOM 0 HB2 ARG A 32 8.072 7.230 7.738 1.00100.00 H new ATOM 0 HB3 ARG A 32 8.386 5.868 6.681 1.00100.00 H new ATOM 0 HG2 ARG A 32 9.660 7.299 5.131 1.00100.00 H new ATOM 0 HG3 ARG A 32 9.241 8.731 6.051 1.00100.00 H new ATOM 0 HD2 ARG A 32 10.724 6.327 7.233 1.00100.00 H new ATOM 0 HD3 ARG A 32 11.533 7.755 6.618 1.00100.00 H new ATOM 0 HE ARG A 32 9.844 7.594 9.070 1.00100.00 H new ATOM 0 HH11 ARG A 32 11.913 9.508 6.896 1.00100.00 H new ATOM 0 HH12 ARG A 32 12.098 10.830 8.054 1.00100.00 H new ATOM 0 HH21 ARG A 32 10.075 9.318 10.540 1.00100.00 H new ATOM 0 HH22 ARG A 32 11.059 10.722 10.114 1.00100.00 H new ATOM 471 N ASN A 33 6.813 7.510 3.510 1.00100.00 N ATOM 472 CA ASN A 33 6.784 7.047 2.149 1.00100.00 C ATOM 473 C ASN A 33 8.187 6.852 1.649 1.00100.00 C ATOM 474 O ASN A 33 9.004 7.772 1.700 1.00100.00 O ATOM 475 CB ASN A 33 6.033 8.062 1.256 1.00100.00 C ATOM 476 CG ASN A 33 5.722 7.512 -0.129 1.00100.00 C ATOM 477 OD1 ASN A 33 6.430 6.652 -0.646 1.00100.00 O ATOM 478 ND2 ASN A 33 4.645 8.018 -0.736 1.00100.00 N ATOM 0 H ASN A 33 6.701 8.518 3.615 1.00100.00 H new ATOM 0 HA ASN A 33 6.257 6.093 2.108 1.00100.00 H new ATOM 0 HB2 ASN A 33 5.102 8.350 1.745 1.00100.00 H new ATOM 0 HB3 ASN A 33 6.634 8.966 1.156 1.00100.00 H new ATOM 0 HD21 ASN A 33 4.383 7.691 -1.666 1.00100.00 H new ATOM 0 HD22 ASN A 33 4.085 8.731 -0.270 1.00100.00 H new ATOM 485 N GLY A 34 8.477 5.615 1.174 1.00100.00 N ATOM 486 CA GLY A 34 9.759 5.221 0.643 1.00100.00 C ATOM 487 C GLY A 34 10.126 5.987 -0.593 1.00100.00 C ATOM 488 O GLY A 34 11.274 6.415 -0.733 1.00100.00 O ATOM 0 H GLY A 34 7.791 4.860 1.160 1.00100.00 H new ATOM 0 HA2 GLY A 34 10.526 5.373 1.402 1.00100.00 H new ATOM 0 HA3 GLY A 34 9.743 4.155 0.415 1.00100.00 H new ATOM 571 N LYS A 39 12.222 15.069 -0.365 1.00100.00 N ATOM 572 CA LYS A 39 11.039 15.520 0.299 1.00100.00 C ATOM 573 C LYS A 39 11.408 16.792 0.966 1.00100.00 C ATOM 574 O LYS A 39 12.284 16.833 1.833 1.00100.00 O ATOM 575 CB LYS A 39 10.493 14.598 1.401 1.00100.00 C ATOM 576 CG LYS A 39 10.116 13.220 0.868 1.00100.00 C ATOM 577 CD LYS A 39 9.468 12.432 2.004 1.00100.00 C ATOM 578 CE LYS A 39 8.997 11.062 1.521 1.00100.00 C ATOM 579 NZ LYS A 39 8.321 10.335 2.608 1.00100.00 N1+ ATOM 0 HA LYS A 39 10.259 15.582 -0.460 1.00100.00 H new ATOM 0 HB2 LYS A 39 11.242 14.489 2.185 1.00100.00 H new ATOM 0 HB3 LYS A 39 9.618 15.060 1.858 1.00100.00 H new ATOM 0 HG2 LYS A 39 9.428 13.312 0.028 1.00100.00 H new ATOM 0 HG3 LYS A 39 11.000 12.699 0.500 1.00100.00 H new ATOM 0 HD2 LYS A 39 10.181 12.309 2.819 1.00100.00 H new ATOM 0 HD3 LYS A 39 8.622 12.991 2.403 1.00100.00 H new ATOM 0 HE2 LYS A 39 8.317 11.182 0.678 1.00100.00 H new ATOM 0 HE3 LYS A 39 9.849 10.483 1.164 1.00100.00 H new ATOM 0 HZ1 LYS A 39 8.541 9.321 2.537 1.00100.00 H new ATOM 0 HZ2 LYS A 39 8.651 10.697 3.525 1.00100.00 H new ATOM 0 HZ3 LYS A 39 7.293 10.473 2.531 1.00100.00 H new ATOM 593 N TYR A 40 10.752 17.876 0.516 1.00100.00 N ATOM 594 CA TYR A 40 10.942 19.199 1.042 1.00100.00 C ATOM 595 C TYR A 40 10.424 19.290 2.450 1.00100.00 C ATOM 596 O TYR A 40 11.064 19.894 3.311 1.00100.00 O ATOM 597 CB TYR A 40 10.247 20.279 0.189 1.00100.00 C ATOM 598 CG TYR A 40 10.789 20.349 -1.218 1.00100.00 C ATOM 599 CD1 TYR A 40 10.245 19.533 -2.220 1.00100.00 C ATOM 600 CD2 TYR A 40 11.850 21.216 -1.515 1.00100.00 C ATOM 601 CE1 TYR A 40 10.759 19.582 -3.523 1.00100.00 C ATOM 602 CE2 TYR A 40 12.370 21.272 -2.814 1.00100.00 C ATOM 603 CZ TYR A 40 11.826 20.454 -3.825 1.00100.00 C ATOM 604 OH TYR A 40 12.331 20.502 -5.091 1.00100.00 O ATOM 0 H TYR A 40 10.066 17.834 -0.238 1.00100.00 H new ATOM 0 HA TYR A 40 12.016 19.384 1.022 1.00100.00 H new ATOM 0 HB2 TYR A 40 9.177 20.074 0.152 1.00100.00 H new ATOM 0 HB3 TYR A 40 10.369 21.250 0.670 1.00100.00 H new ATOM 0 HD1 TYR A 40 9.428 18.866 -1.987 1.00100.00 H new ATOM 0 HD2 TYR A 40 12.267 21.842 -0.740 1.00100.00 H new ATOM 0 HE1 TYR A 40 10.339 18.953 -4.294 1.00100.00 H new ATOM 0 HE2 TYR A 40 13.187 21.941 -3.041 1.00100.00 H new ATOM 0 HH TYR A 40 13.061 21.155 -5.128 1.00100.00 H new ATOM 614 N ASP A 41 9.253 18.653 2.693 1.00100.00 N ATOM 615 CA ASP A 41 8.572 18.629 3.962 1.00100.00 C ATOM 616 C ASP A 41 9.393 17.969 5.029 1.00100.00 C ATOM 617 O ASP A 41 9.496 18.500 6.136 1.00100.00 O ATOM 618 CB ASP A 41 7.221 17.882 3.877 1.00100.00 C ATOM 619 CG ASP A 41 6.328 18.489 2.802 1.00100.00 C ATOM 620 OD1 ASP A 41 6.247 19.735 2.766 1.00100.00 O ATOM 621 OD2 ASP A 41 5.746 17.694 2.033 1.00100.00 O1- ATOM 0 H ASP A 41 8.759 18.130 1.970 1.00100.00 H new ATOM 0 HA ASP A 41 8.403 19.674 4.221 1.00100.00 H new ATOM 0 HB2 ASP A 41 7.397 16.829 3.657 1.00100.00 H new ATOM 0 HB3 ASP A 41 6.716 17.926 4.842 1.00100.00 H new ATOM 626 N GLU A 42 10.015 16.810 4.705 1.00100.00 N ATOM 627 CA GLU A 42 10.827 16.106 5.660 1.00100.00 C ATOM 628 C GLU A 42 12.230 16.615 5.651 1.00100.00 C ATOM 629 O GLU A 42 12.747 17.061 4.625 1.00100.00 O ATOM 630 CB GLU A 42 10.831 14.572 5.537 1.00100.00 C ATOM 631 CG GLU A 42 9.435 13.991 5.753 1.00100.00 C ATOM 632 CD GLU A 42 9.477 12.467 5.734 1.00100.00 C ATOM 633 OE1 GLU A 42 10.375 11.913 6.403 1.00100.00 O ATOM 634 OE2 GLU A 42 8.610 11.880 5.051 1.00100.00 O1- ATOM 0 H GLU A 42 9.955 16.365 3.789 1.00100.00 H new ATOM 0 HA GLU A 42 10.346 16.317 6.615 1.00100.00 H new ATOM 0 HB2 GLU A 42 11.197 14.286 4.551 1.00100.00 H new ATOM 0 HB3 GLU A 42 11.520 14.149 6.268 1.00100.00 H new ATOM 0 HG2 GLU A 42 9.035 14.337 6.706 1.00100.00 H new ATOM 0 HG3 GLU A 42 8.761 14.351 4.975 1.00100.00 H new ATOM 641 N GLU A 43 12.860 16.564 6.841 1.00100.00 N ATOM 642 CA GLU A 43 14.200 17.029 7.023 1.00100.00 C ATOM 643 C GLU A 43 15.119 15.850 6.945 1.00100.00 C ATOM 644 O GLU A 43 14.930 14.836 7.623 1.00100.00 O ATOM 645 CB GLU A 43 14.402 17.743 8.381 1.00100.00 C ATOM 646 CG GLU A 43 15.859 18.189 8.519 1.00100.00 C ATOM 647 CD GLU A 43 16.100 18.954 9.814 1.00100.00 C ATOM 648 OE1 GLU A 43 15.385 18.661 10.797 1.00100.00 O ATOM 649 OE2 GLU A 43 17.005 19.815 9.799 1.00100.00 O1- ATOM 0 H GLU A 43 12.431 16.194 7.689 1.00100.00 H new ATOM 0 HA GLU A 43 14.415 17.758 6.242 1.00100.00 H new ATOM 0 HB2 GLU A 43 13.740 18.606 8.451 1.00100.00 H new ATOM 0 HB3 GLU A 43 14.138 17.072 9.198 1.00100.00 H new ATOM 0 HG2 GLU A 43 16.510 17.316 8.487 1.00100.00 H new ATOM 0 HG3 GLU A 43 16.128 18.818 7.671 1.00100.00 H new ATOM 656 N TRP A 44 16.131 15.996 6.061 1.00100.00 N ATOM 657 CA TRP A 44 17.175 15.048 5.779 1.00100.00 C ATOM 658 C TRP A 44 16.702 13.669 5.409 1.00100.00 C ATOM 659 O TRP A 44 17.289 12.663 5.817 1.00100.00 O ATOM 660 CB TRP A 44 18.263 14.965 6.885 1.00100.00 C ATOM 661 CG TRP A 44 19.156 16.152 7.038 1.00100.00 C ATOM 662 CD1 TRP A 44 19.096 17.297 6.323 1.00100.00 C ATOM 663 CD2 TRP A 44 20.263 16.323 7.971 1.00100.00 C ATOM 664 NE1 TRP A 44 20.085 18.159 6.750 1.00100.00 N ATOM 665 CE2 TRP A 44 20.838 17.605 7.765 1.00100.00 C ATOM 666 CE3 TRP A 44 20.841 15.517 8.970 1.00100.00 C ATOM 667 CZ2 TRP A 44 21.930 18.064 8.511 1.00100.00 C ATOM 668 CZ3 TRP A 44 21.935 15.967 9.724 1.00100.00 C ATOM 669 CH2 TRP A 44 22.482 17.237 9.496 1.00100.00 C ATOM 0 H TRP A 44 16.225 16.843 5.501 1.00100.00 H new ATOM 0 HA TRP A 44 17.635 15.468 4.884 1.00100.00 H new ATOM 0 HB2 TRP A 44 17.766 14.788 7.839 1.00100.00 H new ATOM 0 HB3 TRP A 44 18.887 14.094 6.684 1.00100.00 H new ATOM 0 HD1 TRP A 44 18.384 17.505 5.538 1.00100.00 H new ATOM 0 HE1 TRP A 44 20.240 19.090 6.363 1.00100.00 H new ATOM 0 HE3 TRP A 44 20.435 14.534 9.159 1.00100.00 H new ATOM 0 HZ2 TRP A 44 22.342 19.045 8.328 1.00100.00 H new ATOM 0 HZ3 TRP A 44 22.359 15.330 10.486 1.00100.00 H new ATOM 0 HH2 TRP A 44 23.326 17.576 10.078 1.00100.00 H new ATOM 680 N TYR A 45 15.614 13.590 4.603 1.00100.00 N ATOM 681 CA TYR A 45 15.092 12.316 4.172 1.00100.00 C ATOM 682 C TYR A 45 16.117 11.578 3.303 1.00100.00 C ATOM 683 O TYR A 45 16.349 10.395 3.576 1.00100.00 O ATOM 684 CB TYR A 45 13.669 12.437 3.540 1.00100.00 C ATOM 685 CG TYR A 45 13.080 11.079 3.238 1.00100.00 C ATOM 686 CD1 TYR A 45 12.651 10.256 4.287 1.00100.00 C ATOM 687 CD2 TYR A 45 13.006 10.624 1.916 1.00100.00 C ATOM 688 CE1 TYR A 45 12.154 8.976 4.009 1.00100.00 C ATOM 689 CE2 TYR A 45 12.508 9.348 1.628 1.00100.00 C ATOM 690 CZ TYR A 45 12.084 8.514 2.680 1.00100.00 C ATOM 691 OH TYR A 45 11.624 7.259 2.417 1.00100.00 O ATOM 0 H TYR A 45 15.101 14.399 4.253 1.00100.00 H new ATOM 0 HA TYR A 45 14.936 11.690 5.051 1.00100.00 H new ATOM 0 HB2 TYR A 45 13.012 12.976 4.222 1.00100.00 H new ATOM 0 HB3 TYR A 45 13.726 13.022 2.622 1.00100.00 H new ATOM 0 HD1 TYR A 45 12.703 10.607 5.307 1.00100.00 H new ATOM 0 HD2 TYR A 45 13.336 11.264 1.111 1.00100.00 H new ATOM 0 HE1 TYR A 45 11.823 8.341 4.817 1.00100.00 H new ATOM 0 HE2 TYR A 45 12.449 9.005 0.605 1.00100.00 H new ATOM 0 HH TYR A 45 10.671 7.300 2.193 1.00100.00 H new ATOM 701 N PRO A 46 16.792 12.226 2.283 1.00100.00 N ATOM 702 CA PRO A 46 17.797 11.568 1.469 1.00100.00 C ATOM 703 C PRO A 46 18.942 11.078 2.299 1.00100.00 C ATOM 704 O PRO A 46 19.455 9.996 2.020 1.00100.00 O ATOM 705 CB PRO A 46 18.263 12.597 0.443 1.00100.00 C ATOM 706 CG PRO A 46 17.086 13.570 0.369 1.00100.00 C ATOM 707 CD PRO A 46 16.523 13.559 1.789 1.00100.00 C ATOM 0 HA PRO A 46 17.381 10.687 0.981 1.00100.00 H new ATOM 0 HB2 PRO A 46 19.179 13.096 0.760 1.00100.00 H new ATOM 0 HB3 PRO A 46 18.468 12.138 -0.524 1.00100.00 H new ATOM 0 HG2 PRO A 46 17.409 14.568 0.073 1.00100.00 H new ATOM 0 HG3 PRO A 46 16.343 13.246 -0.360 1.00100.00 H new ATOM 0 HD2 PRO A 46 17.002 14.315 2.410 1.00100.00 H new ATOM 0 HD3 PRO A 46 15.454 13.774 1.793 1.00100.00 H new ATOM 715 N GLU A 47 19.333 11.870 3.321 1.00100.00 N ATOM 716 CA GLU A 47 20.403 11.560 4.221 1.00100.00 C ATOM 717 C GLU A 47 20.115 10.339 5.029 1.00100.00 C ATOM 718 O GLU A 47 21.022 9.531 5.234 1.00100.00 O ATOM 719 CB GLU A 47 20.833 12.751 5.099 1.00100.00 C ATOM 720 CG GLU A 47 21.618 13.819 4.333 1.00100.00 C ATOM 721 CD GLU A 47 20.747 14.683 3.428 1.00100.00 C ATOM 722 OE1 GLU A 47 19.505 14.598 3.550 1.00100.00 O ATOM 723 OE2 GLU A 47 21.346 15.436 2.632 1.00100.00 O1- ATOM 0 H GLU A 47 18.883 12.762 3.526 1.00100.00 H new ATOM 0 HA GLU A 47 21.265 11.337 3.592 1.00100.00 H new ATOM 0 HB2 GLU A 47 19.946 13.208 5.538 1.00100.00 H new ATOM 0 HB3 GLU A 47 21.444 12.383 5.923 1.00100.00 H new ATOM 0 HG2 GLU A 47 22.134 14.461 5.047 1.00100.00 H new ATOM 0 HG3 GLU A 47 22.384 13.332 3.729 1.00100.00 H new ATOM 730 N GLU A 48 18.848 10.171 5.491 1.00100.00 N ATOM 731 CA GLU A 48 18.455 9.015 6.260 1.00100.00 C ATOM 732 C GLU A 48 18.635 7.774 5.428 1.00100.00 C ATOM 733 O GLU A 48 19.196 6.789 5.911 1.00100.00 O ATOM 734 CB GLU A 48 16.972 9.019 6.658 1.00100.00 C ATOM 735 CG GLU A 48 16.612 10.059 7.715 1.00100.00 C ATOM 736 CD GLU A 48 15.099 10.119 7.921 1.00100.00 C ATOM 737 OE1 GLU A 48 14.393 9.354 7.228 1.00100.00 O ATOM 738 OE2 GLU A 48 14.671 10.932 8.768 1.00100.00 O1- ATOM 0 H GLU A 48 18.095 10.840 5.330 1.00100.00 H new ATOM 0 HA GLU A 48 19.076 9.038 7.155 1.00100.00 H new ATOM 0 HB2 GLU A 48 16.369 9.198 5.768 1.00100.00 H new ATOM 0 HB3 GLU A 48 16.705 8.030 7.031 1.00100.00 H new ATOM 0 HG2 GLU A 48 17.103 9.813 8.657 1.00100.00 H new ATOM 0 HG3 GLU A 48 16.981 11.038 7.410 1.00100.00 H new ATOM 745 N LEU A 49 18.177 7.818 4.149 1.00100.00 N ATOM 746 CA LEU A 49 18.299 6.693 3.257 1.00100.00 C ATOM 747 C LEU A 49 19.711 6.351 2.883 1.00100.00 C ATOM 748 O LEU A 49 20.056 5.170 2.835 1.00100.00 O ATOM 749 CB LEU A 49 17.432 6.772 1.985 1.00100.00 C ATOM 750 CG LEU A 49 15.948 6.914 2.346 1.00100.00 C ATOM 751 CD1 LEU A 49 15.114 6.901 1.067 1.00100.00 C ATOM 752 CD2 LEU A 49 15.469 5.770 3.241 1.00100.00 C ATOM 0 H LEU A 49 17.723 8.633 3.736 1.00100.00 H new ATOM 0 HA LEU A 49 17.904 5.882 3.869 1.00100.00 H new ATOM 0 HB2 LEU A 49 17.746 7.621 1.377 1.00100.00 H new ATOM 0 HB3 LEU A 49 17.580 5.876 1.382 1.00100.00 H new ATOM 0 HG LEU A 49 15.828 7.853 2.886 1.00100.00 H new ATOM 0 HD11 LEU A 49 14.059 7.002 1.320 1.00100.00 H new ATOM 0 HD12 LEU A 49 15.415 7.731 0.428 1.00100.00 H new ATOM 0 HD13 LEU A 49 15.272 5.961 0.539 1.00100.00 H new ATOM 0 HD21 LEU A 49 14.413 5.908 3.474 1.00100.00 H new ATOM 0 HD22 LEU A 49 15.605 4.821 2.723 1.00100.00 H new ATOM 0 HD23 LEU A 49 16.047 5.765 4.165 1.00100.00 H new ATOM 764 N LEU A 50 20.563 7.375 2.638 1.00100.00 N ATOM 765 CA LEU A 50 21.936 7.160 2.247 1.00100.00 C ATOM 766 C LEU A 50 22.814 6.664 3.359 1.00100.00 C ATOM 767 O LEU A 50 22.821 7.197 4.470 1.00100.00 O ATOM 768 CB LEU A 50 22.593 8.411 1.631 1.00100.00 C ATOM 769 CG LEU A 50 21.919 8.803 0.314 1.00100.00 C ATOM 770 CD1 LEU A 50 22.448 10.168 -0.122 1.00100.00 C ATOM 771 CD2 LEU A 50 22.219 7.777 -0.779 1.00100.00 C ATOM 0 H LEU A 50 20.300 8.358 2.711 1.00100.00 H new ATOM 0 HA LEU A 50 21.862 6.380 1.489 1.00100.00 H new ATOM 0 HB2 LEU A 50 22.530 9.241 2.335 1.00100.00 H new ATOM 0 HB3 LEU A 50 23.652 8.220 1.457 1.00100.00 H new ATOM 0 HG LEU A 50 20.840 8.840 0.467 1.00100.00 H new ATOM 0 HD11 LEU A 50 21.975 10.459 -1.060 1.00100.00 H new ATOM 0 HD12 LEU A 50 22.219 10.909 0.644 1.00100.00 H new ATOM 0 HD13 LEU A 50 23.528 10.112 -0.262 1.00100.00 H new ATOM 0 HD21 LEU A 50 21.729 8.078 -1.705 1.00100.00 H new ATOM 0 HD22 LEU A 50 23.296 7.721 -0.940 1.00100.00 H new ATOM 0 HD23 LEU A 50 21.847 6.800 -0.473 1.00100.00 H new ATOM 783 N THR A 51 23.559 5.579 3.049 1.00100.00 N ATOM 784 CA THR A 51 24.484 4.927 3.943 1.00100.00 C ATOM 785 C THR A 51 25.652 5.801 4.319 1.00100.00 C ATOM 786 O THR A 51 26.022 5.875 5.494 1.00100.00 O ATOM 787 CB THR A 51 25.015 3.628 3.376 1.00100.00 C ATOM 788 OG1 THR A 51 25.662 3.863 2.145 1.00100.00 O ATOM 789 CG2 THR A 51 23.867 2.643 3.163 1.00100.00 C ATOM 0 H THR A 51 23.516 5.134 2.132 1.00100.00 H new ATOM 0 HA THR A 51 23.901 4.718 4.840 1.00100.00 H new ATOM 0 HB THR A 51 25.729 3.206 4.083 1.00100.00 H new ATOM 0 HG1 THR A 51 26.003 3.017 1.788 1.00100.00 H new ATOM 0 HG21 THR A 51 24.258 1.711 2.755 1.00100.00 H new ATOM 0 HG22 THR A 51 23.377 2.444 4.116 1.00100.00 H new ATOM 0 HG23 THR A 51 23.146 3.070 2.466 1.00100.00 H new ATOM 797 N ASP A 52 26.230 6.501 3.313 1.00100.00 N ATOM 798 CA ASP A 52 27.364 7.368 3.498 1.00100.00 C ATOM 799 C ASP A 52 26.896 8.752 3.183 1.00100.00 C ATOM 800 O ASP A 52 26.270 8.984 2.144 1.00100.00 O ATOM 801 CB ASP A 52 28.546 7.077 2.540 1.00100.00 C ATOM 802 CG ASP A 52 29.075 5.666 2.753 1.00100.00 C ATOM 803 OD1 ASP A 52 29.549 5.401 3.879 1.00100.00 O ATOM 804 OD2 ASP A 52 28.991 4.875 1.788 1.00100.00 O1- ATOM 0 H ASP A 52 25.900 6.462 2.349 1.00100.00 H new ATOM 0 HA ASP A 52 27.723 7.224 4.517 1.00100.00 H new ATOM 0 HB2 ASP A 52 28.221 7.197 1.506 1.00100.00 H new ATOM 0 HB3 ASP A 52 29.344 7.800 2.709 1.00100.00 H new ATOM 809 N GLY A 53 27.180 9.694 4.106 1.00100.00 N ATOM 810 CA GLY A 53 26.785 11.065 3.952 1.00100.00 C ATOM 811 C GLY A 53 27.878 11.988 3.510 1.00100.00 C ATOM 812 O GLY A 53 27.655 13.195 3.521 1.00100.00 O ATOM 0 H GLY A 53 27.689 9.503 4.969 1.00100.00 H new ATOM 0 HA2 GLY A 53 25.972 11.115 3.228 1.00100.00 H new ATOM 0 HA3 GLY A 53 26.388 11.423 4.902 1.00100.00 H new ATOM 816 N GLU A 54 29.063 11.468 3.101 1.00100.00 N ATOM 817 CA GLU A 54 30.185 12.285 2.695 1.00100.00 C ATOM 818 C GLU A 54 29.889 13.164 1.503 1.00100.00 C ATOM 819 O GLU A 54 30.241 14.344 1.515 1.00100.00 O ATOM 820 CB GLU A 54 31.439 11.423 2.411 1.00100.00 C ATOM 821 CG GLU A 54 32.624 12.315 2.034 1.00100.00 C ATOM 822 CD GLU A 54 33.887 11.504 1.773 1.00100.00 C ATOM 823 OE1 GLU A 54 33.814 10.261 1.893 1.00100.00 O1- ATOM 824 OE2 GLU A 54 34.910 12.147 1.454 1.00100.00 O ATOM 0 H GLU A 54 29.246 10.466 3.051 1.00100.00 H new ATOM 0 HA GLU A 54 30.383 12.944 3.540 1.00100.00 H new ATOM 0 HB2 GLU A 54 31.687 10.830 3.291 1.00100.00 H new ATOM 0 HB3 GLU A 54 31.231 10.722 1.602 1.00100.00 H new ATOM 0 HG2 GLU A 54 32.374 12.893 1.145 1.00100.00 H new ATOM 0 HG3 GLU A 54 32.811 13.029 2.836 1.00100.00 H new ATOM 831 N ASP A 55 29.247 12.611 0.448 1.00100.00 N ATOM 832 CA ASP A 55 28.910 13.368 -0.734 1.00100.00 C ATOM 833 C ASP A 55 27.910 14.446 -0.420 1.00100.00 C ATOM 834 O ASP A 55 28.109 15.608 -0.787 1.00100.00 O ATOM 835 CB ASP A 55 28.305 12.473 -1.842 1.00100.00 C ATOM 836 CG ASP A 55 29.252 11.335 -2.204 1.00100.00 C ATOM 837 OD1 ASP A 55 30.467 11.614 -2.304 1.00100.00 O ATOM 838 OD2 ASP A 55 28.742 10.206 -2.371 1.00100.00 O1- ATOM 0 H ASP A 55 28.959 11.633 0.412 1.00100.00 H new ATOM 0 HA ASP A 55 29.843 13.806 -1.088 1.00100.00 H new ATOM 0 HB2 ASP A 55 27.352 12.065 -1.505 1.00100.00 H new ATOM 0 HB3 ASP A 55 28.098 13.074 -2.727 1.00100.00 H new ATOM 843 N ASP A 56 26.827 14.074 0.304 1.00100.00 N ATOM 844 CA ASP A 56 25.795 15.001 0.677 1.00100.00 C ATOM 845 C ASP A 56 26.022 15.617 2.027 1.00100.00 C ATOM 846 O ASP A 56 25.229 15.438 2.956 1.00100.00 O ATOM 847 CB ASP A 56 24.361 14.421 0.542 1.00100.00 C ATOM 848 CG ASP A 56 24.095 13.974 -0.889 1.00100.00 C ATOM 849 OD1 ASP A 56 24.192 14.843 -1.782 1.00100.00 O ATOM 850 OD2 ASP A 56 23.804 12.771 -1.065 1.00100.00 O1- ATOM 0 H ASP A 56 26.668 13.121 0.632 1.00100.00 H new ATOM 0 HA ASP A 56 25.866 15.806 -0.054 1.00100.00 H new ATOM 0 HB2 ASP A 56 24.239 13.577 1.221 1.00100.00 H new ATOM 0 HB3 ASP A 56 23.629 15.174 0.835 1.00100.00 H new ATOM 855 N VAL A 57 27.142 16.357 2.169 1.00100.00 N ATOM 856 CA VAL A 57 27.418 17.021 3.414 1.00100.00 C ATOM 857 C VAL A 57 27.979 18.370 3.057 1.00100.00 C ATOM 858 O VAL A 57 28.520 18.576 1.967 1.00100.00 O ATOM 859 CB VAL A 57 28.336 16.262 4.392 1.00100.00 C ATOM 860 CG1 VAL A 57 29.795 16.345 3.952 1.00100.00 C ATOM 861 CG2 VAL A 57 28.211 16.811 5.814 1.00100.00 C ATOM 0 H VAL A 57 27.843 16.495 1.441 1.00100.00 H new ATOM 0 HA VAL A 57 26.487 17.090 3.976 1.00100.00 H new ATOM 0 HB VAL A 57 28.016 15.220 4.384 1.00100.00 H new ATOM 0 HG11 VAL A 57 30.420 15.801 4.660 1.00100.00 H new ATOM 0 HG12 VAL A 57 29.902 15.904 2.961 1.00100.00 H new ATOM 0 HG13 VAL A 57 30.107 17.389 3.920 1.00100.00 H new ATOM 0 HG21 VAL A 57 28.871 16.254 6.478 1.00100.00 H new ATOM 0 HG22 VAL A 57 28.491 17.864 5.823 1.00100.00 H new ATOM 0 HG23 VAL A 57 27.181 16.707 6.155 1.00100.00 H new ATOM 871 N PHE A 58 27.815 19.321 3.998 1.00100.00 N ATOM 872 CA PHE A 58 28.274 20.681 3.911 1.00100.00 C ATOM 873 C PHE A 58 29.780 20.606 4.059 1.00100.00 C ATOM 874 O PHE A 58 30.297 19.731 4.757 1.00100.00 O ATOM 875 CB PHE A 58 27.725 21.526 5.084 1.00100.00 C ATOM 876 CG PHE A 58 26.216 21.592 5.097 1.00100.00 C ATOM 877 CD1 PHE A 58 25.554 22.602 4.386 1.00100.00 C ATOM 878 CD2 PHE A 58 25.479 20.630 5.801 1.00100.00 C ATOM 879 CE1 PHE A 58 24.153 22.652 4.382 1.00100.00 C ATOM 880 CE2 PHE A 58 24.079 20.680 5.796 1.00100.00 C ATOM 881 CZ PHE A 58 23.416 21.691 5.087 1.00100.00 C ATOM 0 H PHE A 58 27.332 19.130 4.876 1.00100.00 H new ATOM 0 HA PHE A 58 27.948 21.138 2.977 1.00100.00 H new ATOM 0 HB2 PHE A 58 28.074 21.103 6.026 1.00100.00 H new ATOM 0 HB3 PHE A 58 28.128 22.536 5.019 1.00100.00 H new ATOM 0 HD1 PHE A 58 26.123 23.341 3.842 1.00100.00 H new ATOM 0 HD2 PHE A 58 25.990 19.851 6.347 1.00100.00 H new ATOM 0 HE1 PHE A 58 23.642 23.431 3.836 1.00100.00 H new ATOM 0 HE2 PHE A 58 23.510 19.939 6.339 1.00100.00 H new ATOM 0 HZ PHE A 58 22.337 21.729 5.084 1.00100.00 H new ATOM 891 N ASP A 59 30.518 21.541 3.415 1.00100.00 N ATOM 892 CA ASP A 59 31.965 21.555 3.449 1.00100.00 C ATOM 893 C ASP A 59 32.585 21.704 4.827 1.00100.00 C ATOM 894 O ASP A 59 33.525 20.951 5.100 1.00100.00 O ATOM 895 CB ASP A 59 32.599 22.597 2.486 1.00100.00 C ATOM 896 CG ASP A 59 32.098 22.391 1.063 1.00100.00 C ATOM 897 OD1 ASP A 59 32.188 21.236 0.590 1.00100.00 O ATOM 898 OD2 ASP A 59 31.628 23.389 0.475 1.00100.00 O1- ATOM 0 H ASP A 59 30.110 22.296 2.864 1.00100.00 H new ATOM 0 HA ASP A 59 32.207 20.551 3.099 1.00100.00 H new ATOM 0 HB2 ASP A 59 32.354 23.605 2.821 1.00100.00 H new ATOM 0 HB3 ASP A 59 33.685 22.508 2.511 1.00100.00 H new ATOM 903 N PRO A 60 32.105 22.611 5.744 1.00100.00 N ATOM 904 CA PRO A 60 32.687 22.764 7.062 1.00100.00 C ATOM 905 C PRO A 60 32.651 21.541 7.934 1.00100.00 C ATOM 906 O PRO A 60 33.576 21.391 8.733 1.00100.00 O ATOM 907 CB PRO A 60 31.958 23.933 7.722 1.00100.00 C ATOM 908 CG PRO A 60 31.378 24.704 6.536 1.00100.00 C ATOM 909 CD PRO A 60 31.084 23.608 5.513 1.00100.00 C ATOM 0 HA PRO A 60 33.755 22.947 6.940 1.00100.00 H new ATOM 0 HB2 PRO A 60 31.176 23.588 8.398 1.00100.00 H new ATOM 0 HB3 PRO A 60 32.638 24.551 8.309 1.00100.00 H new ATOM 0 HG2 PRO A 60 30.475 25.248 6.813 1.00100.00 H new ATOM 0 HG3 PRO A 60 32.085 25.437 6.148 1.00100.00 H new ATOM 0 HD2 PRO A 60 30.086 23.193 5.652 1.00100.00 H new ATOM 0 HD3 PRO A 60 31.130 23.994 4.495 1.00100.00 H new ATOM 917 N ASP A 61 31.615 20.676 7.807 1.00100.00 N ATOM 918 CA ASP A 61 31.518 19.509 8.644 1.00100.00 C ATOM 919 C ASP A 61 31.740 18.249 7.880 1.00100.00 C ATOM 920 O ASP A 61 31.122 18.013 6.842 1.00100.00 O ATOM 921 CB ASP A 61 30.155 19.355 9.362 1.00100.00 C ATOM 922 CG ASP A 61 29.853 20.581 10.214 1.00100.00 C ATOM 923 OD1 ASP A 61 30.646 20.833 11.146 1.00100.00 O ATOM 924 OD2 ASP A 61 28.838 21.244 9.912 1.00100.00 O1- ATOM 0 H ASP A 61 30.856 20.783 7.134 1.00100.00 H new ATOM 0 HA ASP A 61 32.300 19.667 9.387 1.00100.00 H new ATOM 0 HB2 ASP A 61 29.364 19.214 8.625 1.00100.00 H new ATOM 0 HB3 ASP A 61 30.168 18.464 9.990 1.00100.00 H new ATOM 929 N LEU A 62 32.667 17.413 8.398 1.00100.00 N ATOM 930 CA LEU A 62 32.973 16.151 7.789 1.00100.00 C ATOM 931 C LEU A 62 32.520 15.070 8.721 1.00100.00 C ATOM 932 O LEU A 62 32.933 14.992 9.883 1.00100.00 O ATOM 933 CB LEU A 62 34.464 15.929 7.460 1.00100.00 C ATOM 934 CG LEU A 62 34.995 17.012 6.517 1.00100.00 C ATOM 935 CD1 LEU A 62 36.481 16.761 6.267 1.00100.00 C ATOM 936 CD2 LEU A 62 34.253 16.996 5.180 1.00100.00 C ATOM 0 H LEU A 62 33.205 17.614 9.241 1.00100.00 H new ATOM 0 HA LEU A 62 32.455 16.135 6.830 1.00100.00 H new ATOM 0 HB2 LEU A 62 35.046 15.930 8.382 1.00100.00 H new ATOM 0 HB3 LEU A 62 34.595 14.949 7.001 1.00100.00 H new ATOM 0 HG LEU A 62 34.840 17.985 6.983 1.00100.00 H new ATOM 0 HD11 LEU A 62 36.871 17.526 5.596 1.00100.00 H new ATOM 0 HD12 LEU A 62 37.021 16.798 7.213 1.00100.00 H new ATOM 0 HD13 LEU A 62 36.613 15.779 5.813 1.00100.00 H new ATOM 0 HD21 LEU A 62 34.653 17.776 4.533 1.00100.00 H new ATOM 0 HD22 LEU A 62 34.385 16.025 4.702 1.00100.00 H new ATOM 0 HD23 LEU A 62 33.191 17.175 5.351 1.00100.00 H new ATOM 948 N ASP A 63 31.640 14.198 8.179 1.00100.00 N ATOM 949 CA ASP A 63 31.050 13.074 8.860 1.00100.00 C ATOM 950 C ASP A 63 32.077 12.072 9.284 1.00100.00 C ATOM 951 O ASP A 63 31.977 11.524 10.380 1.00100.00 O ATOM 952 CB ASP A 63 30.014 12.312 8.002 1.00100.00 C ATOM 953 CG ASP A 63 28.703 13.075 7.832 1.00100.00 C ATOM 954 OD1 ASP A 63 28.504 14.063 8.571 1.00100.00 O ATOM 955 OD2 ASP A 63 27.913 12.644 6.964 1.00100.00 O1- ATOM 0 H ASP A 63 31.323 14.281 7.213 1.00100.00 H new ATOM 0 HA ASP A 63 30.556 13.518 9.724 1.00100.00 H new ATOM 0 HB2 ASP A 63 30.441 12.112 7.019 1.00100.00 H new ATOM 0 HB3 ASP A 63 29.809 11.346 8.463 1.00100.00 H new ATOM 960 N MET A 64 33.079 11.815 8.409 1.00100.00 N ATOM 961 CA MET A 64 34.139 10.868 8.661 1.00100.00 C ATOM 962 C MET A 64 34.956 11.268 9.863 1.00100.00 C ATOM 963 O MET A 64 35.176 10.462 10.769 1.00100.00 O ATOM 964 CB MET A 64 35.143 10.801 7.497 1.00100.00 C ATOM 965 CG MET A 64 34.453 10.305 6.230 1.00100.00 C ATOM 966 SD MET A 64 35.570 10.136 4.815 1.00100.00 S ATOM 967 CE MET A 64 35.997 11.880 4.574 1.00100.00 C ATOM 0 H MET A 64 33.155 12.277 7.503 1.00100.00 H new ATOM 0 HA MET A 64 33.637 9.911 8.807 1.00100.00 H new ATOM 0 HB2 MET A 64 35.574 11.787 7.322 1.00100.00 H new ATOM 0 HB3 MET A 64 35.966 10.135 7.756 1.00100.00 H new ATOM 0 HG2 MET A 64 33.989 9.340 6.433 1.00100.00 H new ATOM 0 HG3 MET A 64 33.651 10.996 5.969 1.00100.00 H new ATOM 0 HE1 MET A 64 36.443 12.013 3.588 1.00100.00 H new ATOM 0 HE2 MET A 64 35.096 12.489 4.650 1.00100.00 H new ATOM 0 HE3 MET A 64 36.709 12.189 5.339 1.00100.00 H new ATOM 977 N GLU A 65 35.316 12.571 9.931 1.00100.00 N ATOM 978 CA GLU A 65 36.107 13.135 10.988 1.00100.00 C ATOM 979 C GLU A 65 35.456 13.152 12.334 1.00100.00 C ATOM 980 O GLU A 65 36.116 12.830 13.324 1.00100.00 O ATOM 981 CB GLU A 65 36.563 14.578 10.683 1.00100.00 C ATOM 982 CG GLU A 65 37.346 14.628 9.371 1.00100.00 C ATOM 983 CD GLU A 65 38.560 13.708 9.415 1.00100.00 C ATOM 984 OE1 GLU A 65 39.452 13.984 10.245 1.00100.00 O ATOM 985 OE2 GLU A 65 38.570 12.744 8.619 1.00100.00 O1- ATOM 0 H GLU A 65 35.045 13.254 9.223 1.00100.00 H new ATOM 0 HA GLU A 65 36.957 12.454 11.029 1.00100.00 H new ATOM 0 HB2 GLU A 65 35.695 15.234 10.620 1.00100.00 H new ATOM 0 HB3 GLU A 65 37.184 14.949 11.498 1.00100.00 H new ATOM 0 HG2 GLU A 65 36.696 14.337 8.546 1.00100.00 H new ATOM 0 HG3 GLU A 65 37.669 15.651 9.177 1.00100.00 H new ATOM 992 N VAL A 66 34.143 13.494 12.394 1.00100.00 N ATOM 993 CA VAL A 66 33.486 13.592 13.672 1.00100.00 C ATOM 994 C VAL A 66 32.550 12.428 13.830 1.00100.00 C ATOM 995 O VAL A 66 31.670 12.187 13.003 1.00100.00 O ATOM 996 CB VAL A 66 32.722 14.906 13.827 1.00100.00 C ATOM 997 CG1 VAL A 66 32.125 15.007 15.230 1.00100.00 C ATOM 998 CG2 VAL A 66 33.665 16.087 13.597 1.00100.00 C ATOM 0 H VAL A 66 33.555 13.696 11.585 1.00100.00 H new ATOM 0 HA VAL A 66 34.249 13.573 14.450 1.00100.00 H new ATOM 0 HB VAL A 66 31.919 14.930 13.090 1.00100.00 H new ATOM 0 HG11 VAL A 66 31.583 15.948 15.328 1.00100.00 H new ATOM 0 HG12 VAL A 66 31.440 14.175 15.395 1.00100.00 H new ATOM 0 HG13 VAL A 66 32.925 14.970 15.969 1.00100.00 H new ATOM 0 HG21 VAL A 66 33.113 17.020 13.709 1.00100.00 H new ATOM 0 HG22 VAL A 66 34.474 16.054 14.327 1.00100.00 H new ATOM 0 HG23 VAL A 66 34.081 16.030 12.591 1.00100.00 H new ATOM 1008 N VAL A 67 32.768 11.669 14.927 1.00100.00 N ATOM 1009 CA VAL A 67 31.993 10.509 15.308 1.00100.00 C ATOM 1010 C VAL A 67 30.574 10.939 15.635 1.00100.00 C ATOM 1011 O VAL A 67 29.612 10.285 15.227 1.00100.00 O ATOM 1012 CB VAL A 67 32.637 9.795 16.493 1.00100.00 C ATOM 1013 CG1 VAL A 67 31.797 8.583 16.895 1.00100.00 C ATOM 1014 CG2 VAL A 67 34.044 9.328 16.118 1.00100.00 C ATOM 0 H VAL A 67 33.522 11.871 15.584 1.00100.00 H new ATOM 0 HA VAL A 67 31.966 9.804 14.477 1.00100.00 H new ATOM 0 HB VAL A 67 32.694 10.491 17.330 1.00100.00 H new ATOM 0 HG11 VAL A 67 32.265 8.080 17.741 1.00100.00 H new ATOM 0 HG12 VAL A 67 30.796 8.911 17.176 1.00100.00 H new ATOM 0 HG13 VAL A 67 31.730 7.892 16.055 1.00100.00 H new ATOM 0 HG21 VAL A 67 34.497 8.819 16.969 1.00100.00 H new ATOM 0 HG22 VAL A 67 33.986 8.642 15.273 1.00100.00 H new ATOM 0 HG23 VAL A 67 34.653 10.190 15.844 1.00100.00 H new ATOM 1024 N PHE A 68 30.432 12.069 16.365 1.00100.00 N ATOM 1025 CA PHE A 68 29.160 12.613 16.770 1.00100.00 C ATOM 1026 C PHE A 68 28.436 13.216 15.604 1.00100.00 C ATOM 1027 O PHE A 68 29.050 13.803 14.712 1.00100.00 O ATOM 1028 CB PHE A 68 29.282 13.704 17.854 1.00100.00 C ATOM 1029 CG PHE A 68 29.928 13.194 19.120 1.00100.00 C ATOM 1030 CD1 PHE A 68 31.321 13.253 19.270 1.00100.00 C ATOM 1031 CD2 PHE A 68 29.137 12.642 20.137 1.00100.00 C ATOM 1032 CE1 PHE A 68 31.922 12.763 20.437 1.00100.00 C ATOM 1033 CE2 PHE A 68 29.738 12.153 21.304 1.00100.00 C ATOM 1034 CZ PHE A 68 31.129 12.214 21.454 1.00100.00 C ATOM 0 H PHE A 68 31.227 12.623 16.684 1.00100.00 H new ATOM 0 HA PHE A 68 28.608 11.768 17.181 1.00100.00 H new ATOM 0 HB2 PHE A 68 29.866 14.537 17.462 1.00100.00 H new ATOM 0 HB3 PHE A 68 28.290 14.092 18.087 1.00100.00 H new ATOM 0 HD1 PHE A 68 31.931 13.676 18.486 1.00100.00 H new ATOM 0 HD2 PHE A 68 28.064 12.594 20.021 1.00100.00 H new ATOM 0 HE1 PHE A 68 32.995 12.808 20.553 1.00100.00 H new ATOM 0 HE2 PHE A 68 29.128 11.729 22.088 1.00100.00 H new ATOM 0 HZ PHE A 68 31.591 11.838 22.355 1.00100.00 H new ATOM 1044 N GLU A 69 27.089 13.059 15.607 1.00100.00 N ATOM 1045 CA GLU A 69 26.173 13.553 14.604 1.00100.00 C ATOM 1046 C GLU A 69 26.530 13.139 13.198 1.00100.00 C ATOM 1047 O GLU A 69 26.454 13.939 12.258 1.00100.00 O ATOM 1048 CB GLU A 69 25.928 15.086 14.668 1.00100.00 C ATOM 1049 CG GLU A 69 25.422 15.484 16.052 1.00100.00 C ATOM 1050 CD GLU A 69 25.173 16.985 16.121 1.00100.00 C ATOM 1051 OE1 GLU A 69 26.130 17.704 16.476 1.00100.00 O1- ATOM 1052 OE2 GLU A 69 24.029 17.384 15.813 1.00100.00 O ATOM 0 H GLU A 69 26.610 12.557 16.355 1.00100.00 H new ATOM 0 HA GLU A 69 25.234 13.065 14.864 1.00100.00 H new ATOM 0 HB2 GLU A 69 26.852 15.619 14.444 1.00100.00 H new ATOM 0 HB3 GLU A 69 25.201 15.377 13.910 1.00100.00 H new ATOM 0 HG2 GLU A 69 24.501 14.946 16.277 1.00100.00 H new ATOM 0 HG3 GLU A 69 26.152 15.196 16.809 1.00100.00 H new ATOM 1059 N THR A 70 26.932 11.857 13.030 1.00100.00 N ATOM 1060 CA THR A 70 27.279 11.355 11.729 1.00100.00 C ATOM 1061 C THR A 70 25.958 11.023 11.096 1.00100.00 C ATOM 1062 O THR A 70 25.124 10.326 11.684 1.00100.00 O ATOM 1063 CB THR A 70 28.186 10.141 11.758 1.00100.00 C ATOM 1064 OG1 THR A 70 29.447 10.520 12.266 1.00100.00 O ATOM 1065 CG2 THR A 70 28.343 9.555 10.358 1.00100.00 C ATOM 0 H THR A 70 27.015 11.177 13.786 1.00100.00 H new ATOM 0 HA THR A 70 27.855 12.096 11.175 1.00100.00 H new ATOM 0 HB THR A 70 27.743 9.379 12.399 1.00100.00 H new ATOM 0 HG1 THR A 70 29.448 10.426 13.241 1.00100.00 H new ATOM 0 HG21 THR A 70 28.998 8.684 10.399 1.00100.00 H new ATOM 0 HG22 THR A 70 27.366 9.257 9.977 1.00100.00 H new ATOM 0 HG23 THR A 70 28.777 10.304 9.696 1.00100.00 H new ATOM 1073 N GLN A 71 25.752 11.568 9.879 1.00100.00 N ATOM 1074 CA GLN A 71 24.543 11.373 9.124 1.00100.00 C ATOM 1075 C GLN A 71 24.545 9.952 8.547 1.00100.00 C ATOM 1076 O GLN A 71 23.518 9.251 8.737 1.00100.00 O ATOM 1077 CB GLN A 71 24.383 12.335 7.921 1.00100.00 C ATOM 1078 CG GLN A 71 24.683 13.796 8.251 1.00100.00 C ATOM 1079 CD GLN A 71 24.666 14.635 6.976 1.00100.00 C ATOM 1080 OE1 GLN A 71 23.793 15.479 6.795 1.00100.00 O ATOM 1081 NE2 GLN A 71 25.631 14.396 6.082 1.00100.00 N ATOM 1082 OXT GLN A 71 25.570 9.593 7.928 1.00100.00 O1- ATOM 0 H GLN A 71 26.439 12.157 9.408 1.00100.00 H new ATOM 0 HA GLN A 71 23.725 11.561 9.820 1.00100.00 H new ATOM 0 HB2 GLN A 71 25.046 12.011 7.119 1.00100.00 H new ATOM 0 HB3 GLN A 71 23.364 12.260 7.542 1.00100.00 H new ATOM 0 HG2 GLN A 71 23.944 14.177 8.956 1.00100.00 H new ATOM 0 HG3 GLN A 71 25.656 13.875 8.735 1.00100.00 H new ATOM 0 HE21 GLN A 71 26.338 13.685 6.272 1.00100.00 H new ATOM 0 HE22 GLN A 71 25.661 14.924 5.210 1.00100.00 H new