USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=14 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 Set 1.1: A 8 GLN : amide:sc= 1.02 K(o=2.2,f=-0.33) USER MOD Set 1.2: A 14 TYR OH : rot 68:sc= 1.22 USER MOD Set 1.3: A 30 LYS NZ :NH3+ -175:sc=-0.00337 (180deg=-0.0573) USER MOD Single : A 1 VAL N :NH3+ -118:sc= -0.0937 (180deg=-0.292) USER MOD Single : A 5 TYR OH : rot 165:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.572 K(o=0.57,f=-7.9!) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 170:sc= 0.328 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0388 USER MOD Single : A 25 THR OG1 : rot 80:sc= 1.21 USER MOD Single : A 28 LYS NZ :NH3+ 176:sc= -0.179 (180deg=-0.198) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.122 USER MOD Single : A 34 SER OG : rot 7:sc= 1.19 USER MOD Single : A 36 HIS : no HD1:sc= -0.406 X(o=-0.41,f=-0.41) USER MOD Single : A 40 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0101) USER MOD Single : A 43 HIS :FLIP no HD1:sc= -0.0886 F(o=-2.5!,f=-0.089) USER MOD Single : A 50 ASN : amide:sc= 1.82 K(o=1.8,f=-4.2!) USER MOD Single : A 55 ASN : amide:sc= 0.284 K(o=0.28,f=-4.2!) USER MOD Single : A 64 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0328) USER MOD Single : A 66 HIS : no HD1:sc= -0.255 X(o=-0.25,f=-0.44) USER MOD Single : A 67 SER OG : rot -36:sc= 0.926 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.704 11.642 5.808 1.00 0.00 N ATOM 2 CA VAL A 1 7.117 10.398 5.251 1.00 0.00 C ATOM 3 C VAL A 1 5.909 9.993 6.052 1.00 0.00 C ATOM 4 O VAL A 1 5.641 10.542 7.123 1.00 0.00 O ATOM 5 CB VAL A 1 8.141 9.249 5.223 1.00 0.00 C ATOM 6 CG1 VAL A 1 9.288 9.591 4.250 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.673 8.891 6.629 1.00 0.00 C ATOM 0 H1 VAL A 1 7.664 12.396 5.092 1.00 0.00 H new ATOM 0 H2 VAL A 1 7.166 11.934 6.649 1.00 0.00 H new ATOM 0 H3 VAL A 1 8.695 11.470 6.074 1.00 0.00 H new ATOM 0 HA VAL A 1 6.819 10.603 4.223 1.00 0.00 H new ATOM 0 HB VAL A 1 7.629 8.357 4.863 1.00 0.00 H new ATOM 0 HG11 VAL A 1 10.009 8.773 4.235 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.884 9.737 3.248 1.00 0.00 H new ATOM 0 HG13 VAL A 1 9.783 10.505 4.578 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.391 8.075 6.549 1.00 0.00 H new ATOM 0 HG22 VAL A 1 9.161 9.762 7.066 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.843 8.583 7.265 1.00 0.00 H new ATOM 19 N ARG A 2 5.163 8.980 5.560 1.00 0.00 N ATOM 20 CA ARG A 2 4.240 8.234 6.375 1.00 0.00 C ATOM 21 C ARG A 2 4.804 6.856 6.261 1.00 0.00 C ATOM 22 O ARG A 2 5.698 6.637 5.445 1.00 0.00 O ATOM 23 CB ARG A 2 2.746 8.238 5.931 1.00 0.00 C ATOM 24 CG ARG A 2 2.411 7.672 4.530 1.00 0.00 C ATOM 25 CD ARG A 2 2.526 8.683 3.374 1.00 0.00 C ATOM 26 NE ARG A 2 1.160 9.040 2.840 1.00 0.00 N ATOM 27 CZ ARG A 2 0.390 10.058 3.334 1.00 0.00 C ATOM 28 NH1 ARG A 2 0.794 10.812 4.395 1.00 0.00 N ATOM 29 NH2 ARG A 2 -0.809 10.323 2.735 1.00 0.00 N ATOM 0 H ARG A 2 5.199 8.674 4.588 1.00 0.00 H new ATOM 0 HA ARG A 2 4.175 8.667 7.373 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.176 7.671 6.667 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.386 9.266 5.972 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.075 6.832 4.326 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.395 7.277 4.548 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.033 9.583 3.721 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.136 8.261 2.575 1.00 0.00 H new ATOM 0 HE ARG A 2 0.789 8.490 2.065 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.691 10.624 4.842 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.199 11.565 4.742 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.114 9.767 1.936 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.399 11.077 3.087 1.00 0.00 H new ATOM 43 N ASP A 3 4.284 5.890 7.041 1.00 0.00 N ATOM 44 CA ASP A 3 4.584 4.493 6.881 1.00 0.00 C ATOM 45 C ASP A 3 3.157 4.081 6.870 1.00 0.00 C ATOM 46 O ASP A 3 2.384 4.657 7.640 1.00 0.00 O ATOM 47 CB ASP A 3 5.308 3.802 8.070 1.00 0.00 C ATOM 48 CG ASP A 3 6.545 4.601 8.488 1.00 0.00 C ATOM 49 OD1 ASP A 3 7.375 4.924 7.602 1.00 0.00 O ATOM 50 OD2 ASP A 3 6.670 4.903 9.705 1.00 0.00 O ATOM 0 H ASP A 3 3.636 6.082 7.805 1.00 0.00 H new ATOM 0 HA ASP A 3 5.253 4.255 6.054 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.625 3.711 8.915 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.601 2.791 7.786 1.00 0.00 H new ATOM 55 N GLY A 4 2.725 3.196 5.959 1.00 0.00 N ATOM 56 CA GLY A 4 1.334 2.862 5.925 1.00 0.00 C ATOM 57 C GLY A 4 1.316 1.599 5.167 1.00 0.00 C ATOM 58 O GLY A 4 2.370 1.138 4.730 1.00 0.00 O ATOM 0 H GLY A 4 3.310 2.725 5.269 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.924 2.737 6.927 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.745 3.636 5.434 1.00 0.00 H new ATOM 62 N TYR A 5 0.110 1.053 4.916 1.00 0.00 N ATOM 63 CA TYR A 5 -0.052 0.025 3.930 1.00 0.00 C ATOM 64 C TYR A 5 -0.285 0.824 2.684 1.00 0.00 C ATOM 65 O TYR A 5 -0.979 1.834 2.740 1.00 0.00 O ATOM 66 CB TYR A 5 -1.253 -0.912 4.193 1.00 0.00 C ATOM 67 CG TYR A 5 -0.926 -1.899 5.274 1.00 0.00 C ATOM 68 CD1 TYR A 5 -0.146 -3.026 4.974 1.00 0.00 C ATOM 69 CD2 TYR A 5 -1.391 -1.725 6.590 1.00 0.00 C ATOM 70 CE1 TYR A 5 0.185 -3.953 5.967 1.00 0.00 C ATOM 71 CE2 TYR A 5 -1.078 -2.661 7.584 1.00 0.00 C ATOM 72 CZ TYR A 5 -0.287 -3.775 7.275 1.00 0.00 C ATOM 73 OH TYR A 5 0.046 -4.699 8.286 1.00 0.00 O ATOM 0 H TYR A 5 -0.750 1.322 5.394 1.00 0.00 H new ATOM 0 HA TYR A 5 0.805 -0.648 3.902 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.124 -0.323 4.482 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.516 -1.441 3.277 1.00 0.00 H new ATOM 0 HD1 TYR A 5 0.203 -3.179 3.964 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.994 -0.863 6.836 1.00 0.00 H new ATOM 0 HE1 TYR A 5 0.804 -4.805 5.727 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.447 -2.524 8.590 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.153 -4.310 9.163 1.00 0.00 H new ATOM 83 N ILE A 6 0.348 0.445 1.561 1.00 0.00 N ATOM 84 CA ILE A 6 0.253 1.149 0.318 1.00 0.00 C ATOM 85 C ILE A 6 -0.903 0.543 -0.428 1.00 0.00 C ATOM 86 O ILE A 6 -1.169 -0.672 -0.346 1.00 0.00 O ATOM 87 CB ILE A 6 1.554 1.206 -0.490 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.483 2.226 -1.657 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.994 -0.192 -0.957 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.807 2.398 -2.404 1.00 0.00 C ATOM 0 H ILE A 6 0.947 -0.379 1.515 1.00 0.00 H new ATOM 0 HA ILE A 6 0.073 2.207 0.509 1.00 0.00 H new ATOM 0 HB ILE A 6 2.329 1.573 0.183 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.717 1.905 -2.363 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.169 3.193 -1.264 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.920 -0.111 -1.526 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.157 -0.831 -0.089 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.218 -0.626 -1.587 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.681 3.126 -3.206 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.572 2.750 -1.712 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.113 1.441 -2.827 1.00 0.00 H new ATOM 102 N ALA A 7 -1.585 1.466 -1.142 1.00 0.00 N ATOM 103 CA ALA A 7 -2.741 1.287 -1.953 1.00 0.00 C ATOM 104 C ALA A 7 -2.412 1.851 -3.301 1.00 0.00 C ATOM 105 O ALA A 7 -1.266 1.876 -3.736 1.00 0.00 O ATOM 106 CB ALA A 7 -3.931 2.100 -1.416 1.00 0.00 C ATOM 0 H ALA A 7 -1.284 2.441 -1.143 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.006 0.230 -1.972 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.798 1.942 -2.057 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.165 1.776 -0.402 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.674 3.159 -1.408 1.00 0.00 H new ATOM 112 N GLN A 8 -3.453 2.381 -3.963 1.00 0.00 N ATOM 113 CA GLN A 8 -3.404 3.206 -5.120 1.00 0.00 C ATOM 114 C GLN A 8 -4.377 4.237 -4.606 1.00 0.00 C ATOM 115 O GLN A 8 -5.229 3.830 -3.803 1.00 0.00 O ATOM 116 CB GLN A 8 -3.928 2.489 -6.392 1.00 0.00 C ATOM 117 CG GLN A 8 -3.045 1.273 -6.724 1.00 0.00 C ATOM 118 CD GLN A 8 -3.374 0.643 -8.082 1.00 0.00 C ATOM 119 OE1 GLN A 8 -2.577 0.767 -9.023 1.00 0.00 O ATOM 120 NE2 GLN A 8 -4.508 -0.108 -8.155 1.00 0.00 N ATOM 0 H GLN A 8 -4.412 2.214 -3.657 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.422 3.552 -5.443 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.958 2.167 -6.238 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -3.933 3.183 -7.232 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -1.999 1.578 -6.716 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.164 0.522 -5.943 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.129 -0.174 -7.348 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -4.737 -0.604 -9.016 1.00 0.00 H new ATOM 129 N PRO A 9 -4.297 5.519 -4.951 1.00 0.00 N ATOM 130 CA PRO A 9 -4.821 6.613 -4.131 1.00 0.00 C ATOM 131 C PRO A 9 -6.308 6.812 -4.328 1.00 0.00 C ATOM 132 O PRO A 9 -6.780 7.948 -4.339 1.00 0.00 O ATOM 133 CB PRO A 9 -4.029 7.840 -4.620 1.00 0.00 C ATOM 134 CG PRO A 9 -3.658 7.507 -6.068 1.00 0.00 C ATOM 135 CD PRO A 9 -3.388 6.006 -5.990 1.00 0.00 C ATOM 0 HA PRO A 9 -4.704 6.421 -3.064 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.629 8.748 -4.563 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.140 8.007 -4.011 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.467 7.741 -6.760 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.782 8.062 -6.403 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.581 5.519 -6.946 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.348 5.803 -5.733 1.00 0.00 H new ATOM 143 N GLU A 10 -7.072 5.715 -4.443 1.00 0.00 N ATOM 144 CA GLU A 10 -8.491 5.734 -4.656 1.00 0.00 C ATOM 145 C GLU A 10 -9.119 5.209 -3.399 1.00 0.00 C ATOM 146 O GLU A 10 -10.283 4.808 -3.406 1.00 0.00 O ATOM 147 CB GLU A 10 -8.899 4.830 -5.839 1.00 0.00 C ATOM 148 CG GLU A 10 -8.096 5.120 -7.120 1.00 0.00 C ATOM 149 CD GLU A 10 -8.558 4.190 -8.239 1.00 0.00 C ATOM 150 OE1 GLU A 10 -8.441 2.948 -8.063 1.00 0.00 O ATOM 151 OE2 GLU A 10 -9.029 4.708 -9.286 1.00 0.00 O ATOM 0 H GLU A 10 -6.689 4.771 -4.386 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.818 6.747 -4.891 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.759 3.786 -5.557 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.961 4.965 -6.044 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.232 6.159 -7.419 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.031 4.979 -6.933 1.00 0.00 H new ATOM 158 N ASN A 11 -8.315 5.201 -2.307 1.00 0.00 N ATOM 159 CA ASN A 11 -8.577 4.626 -1.006 1.00 0.00 C ATOM 160 C ASN A 11 -8.697 3.141 -1.156 1.00 0.00 C ATOM 161 O ASN A 11 -9.735 2.557 -0.869 1.00 0.00 O ATOM 162 CB ASN A 11 -9.804 5.180 -0.238 1.00 0.00 C ATOM 163 CG ASN A 11 -9.731 4.689 1.213 1.00 0.00 C ATOM 164 OD1 ASN A 11 -8.684 4.204 1.664 1.00 0.00 O ATOM 165 ND2 ASN A 11 -10.836 4.861 1.979 1.00 0.00 N ATOM 0 H ASN A 11 -7.394 5.639 -2.339 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.729 4.917 -0.387 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.810 6.270 -0.269 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.728 4.842 -0.706 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.823 4.588 2.962 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.680 5.264 1.573 1.00 0.00 H new ATOM 172 N CYS A 12 -7.621 2.506 -1.639 1.00 0.00 N ATOM 173 CA CYS A 12 -7.664 1.136 -2.105 1.00 0.00 C ATOM 174 C CYS A 12 -6.749 0.327 -1.246 1.00 0.00 C ATOM 175 O CYS A 12 -6.427 0.730 -0.135 1.00 0.00 O ATOM 176 CB CYS A 12 -7.325 1.026 -3.619 1.00 0.00 C ATOM 177 SG CYS A 12 -8.667 0.278 -4.589 1.00 0.00 S ATOM 0 H CYS A 12 -6.700 2.939 -1.713 1.00 0.00 H new ATOM 0 HA CYS A 12 -8.677 0.743 -2.015 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.110 2.020 -4.011 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.420 0.432 -3.742 1.00 0.00 H new ATOM 182 N VAL A 13 -6.286 -0.834 -1.735 1.00 0.00 N ATOM 183 CA VAL A 13 -5.215 -1.575 -1.156 1.00 0.00 C ATOM 184 C VAL A 13 -4.540 -1.908 -2.441 1.00 0.00 C ATOM 185 O VAL A 13 -5.197 -1.866 -3.485 1.00 0.00 O ATOM 186 CB VAL A 13 -5.621 -2.839 -0.410 1.00 0.00 C ATOM 187 CG1 VAL A 13 -6.172 -2.427 0.968 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.658 -3.657 -1.204 1.00 0.00 C ATOM 0 H VAL A 13 -6.675 -1.274 -2.569 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.656 -1.046 -0.384 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.751 -3.484 -0.284 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.470 -3.317 1.522 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.400 -1.895 1.524 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.036 -1.777 0.835 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.924 -4.552 -0.641 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.550 -3.053 -1.368 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.234 -3.946 -2.166 1.00 0.00 H new ATOM 198 N TYR A 14 -3.229 -2.202 -2.409 1.00 0.00 N ATOM 199 CA TYR A 14 -2.525 -2.735 -3.542 1.00 0.00 C ATOM 200 C TYR A 14 -2.626 -4.191 -3.264 1.00 0.00 C ATOM 201 O TYR A 14 -2.205 -4.612 -2.191 1.00 0.00 O ATOM 202 CB TYR A 14 -1.023 -2.319 -3.606 1.00 0.00 C ATOM 203 CG TYR A 14 -0.655 -1.660 -4.910 1.00 0.00 C ATOM 204 CD1 TYR A 14 -1.128 -2.156 -6.141 1.00 0.00 C ATOM 205 CD2 TYR A 14 0.180 -0.529 -4.918 1.00 0.00 C ATOM 206 CE1 TYR A 14 -0.856 -1.484 -7.335 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.466 0.140 -6.114 1.00 0.00 C ATOM 208 CZ TYR A 14 -0.085 -0.315 -7.318 1.00 0.00 C ATOM 209 OH TYR A 14 0.026 0.460 -8.490 1.00 0.00 O ATOM 0 H TYR A 14 -2.644 -2.069 -1.584 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.936 -2.388 -4.490 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.804 -1.636 -2.785 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.400 -3.201 -3.461 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.708 -3.067 -6.162 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.605 -0.172 -3.992 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.240 -1.865 -8.270 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.111 1.006 -6.108 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.841 0.867 -8.697 1.00 0.00 H new ATOM 219 N HIS A 15 -3.230 -4.972 -4.185 1.00 0.00 N ATOM 220 CA HIS A 15 -3.600 -6.336 -3.912 1.00 0.00 C ATOM 221 C HIS A 15 -2.338 -7.132 -3.935 1.00 0.00 C ATOM 222 O HIS A 15 -1.707 -7.303 -4.977 1.00 0.00 O ATOM 223 CB HIS A 15 -4.625 -6.930 -4.903 1.00 0.00 C ATOM 224 CG HIS A 15 -5.976 -6.272 -4.783 1.00 0.00 C ATOM 225 ND1 HIS A 15 -6.280 -5.062 -5.350 1.00 0.00 N ATOM 226 CD2 HIS A 15 -7.069 -6.672 -4.092 1.00 0.00 C ATOM 227 CE1 HIS A 15 -7.521 -4.742 -5.011 1.00 0.00 C ATOM 228 NE2 HIS A 15 -8.024 -5.703 -4.248 1.00 0.00 N ATOM 0 H HIS A 15 -3.464 -4.657 -5.126 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.102 -6.370 -2.945 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.254 -6.813 -5.921 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.726 -8.000 -4.722 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.169 -7.585 -3.524 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -8.039 -3.843 -5.309 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -8.961 -5.718 -3.846 1.00 0.00 H new ATOM 237 N CYS A 16 -1.921 -7.548 -2.725 1.00 0.00 N ATOM 238 CA CYS A 16 -0.597 -8.028 -2.468 1.00 0.00 C ATOM 239 C CYS A 16 -0.557 -9.464 -2.844 1.00 0.00 C ATOM 240 O CYS A 16 -1.562 -10.167 -2.749 1.00 0.00 O ATOM 241 CB CYS A 16 -0.242 -7.898 -0.968 1.00 0.00 C ATOM 242 SG CYS A 16 1.509 -7.571 -0.651 1.00 0.00 S ATOM 0 H CYS A 16 -2.522 -7.551 -1.901 1.00 0.00 H new ATOM 0 HA CYS A 16 0.119 -7.441 -3.043 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.836 -7.094 -0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.528 -8.817 -0.457 1.00 0.00 H new ATOM 247 N PHE A 17 0.621 -9.941 -3.271 1.00 0.00 N ATOM 248 CA PHE A 17 0.815 -11.309 -3.630 1.00 0.00 C ATOM 249 C PHE A 17 1.731 -11.789 -2.548 1.00 0.00 C ATOM 250 O PHE A 17 2.857 -11.284 -2.515 1.00 0.00 O ATOM 251 CB PHE A 17 1.524 -11.441 -4.999 1.00 0.00 C ATOM 252 CG PHE A 17 0.668 -10.798 -6.062 1.00 0.00 C ATOM 253 CD1 PHE A 17 -0.525 -11.418 -6.473 1.00 0.00 C ATOM 254 CD2 PHE A 17 1.010 -9.550 -6.618 1.00 0.00 C ATOM 255 CE1 PHE A 17 -1.364 -10.806 -7.413 1.00 0.00 C ATOM 256 CE2 PHE A 17 0.172 -8.938 -7.560 1.00 0.00 C ATOM 257 CZ PHE A 17 -1.017 -9.564 -7.954 1.00 0.00 C ATOM 0 H PHE A 17 1.457 -9.365 -3.369 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.120 -11.862 -3.720 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.502 -10.962 -4.963 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.692 -12.492 -5.236 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.798 -12.378 -6.059 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.925 -9.061 -6.316 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.278 -11.293 -7.720 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.444 -7.982 -7.983 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.665 -9.088 -8.675 1.00 0.00 H new ATOM 267 N PRO A 18 1.345 -12.690 -1.636 1.00 0.00 N ATOM 268 CA PRO A 18 2.223 -13.159 -0.578 1.00 0.00 C ATOM 269 C PRO A 18 3.454 -13.800 -1.155 1.00 0.00 C ATOM 270 O PRO A 18 3.358 -14.472 -2.179 1.00 0.00 O ATOM 271 CB PRO A 18 1.365 -14.161 0.195 1.00 0.00 C ATOM 272 CG PRO A 18 -0.038 -13.553 0.113 1.00 0.00 C ATOM 273 CD PRO A 18 -0.062 -12.924 -1.286 1.00 0.00 C ATOM 0 HA PRO A 18 2.589 -12.357 0.063 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.401 -15.153 -0.254 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.699 -14.266 1.227 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -0.813 -14.311 0.228 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -0.201 -12.809 0.893 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.540 -13.588 -2.006 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.627 -11.992 -1.287 1.00 0.00 H new ATOM 281 N GLY A 19 4.624 -13.508 -0.568 1.00 0.00 N ATOM 282 CA GLY A 19 5.882 -13.646 -1.245 1.00 0.00 C ATOM 283 C GLY A 19 6.399 -12.251 -1.204 1.00 0.00 C ATOM 284 O GLY A 19 7.462 -12.004 -0.642 1.00 0.00 O ATOM 0 H GLY A 19 4.704 -13.170 0.391 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.547 -14.344 -0.736 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.760 -14.008 -2.266 1.00 0.00 H new ATOM 288 N SER A 20 5.579 -11.304 -1.718 1.00 0.00 N ATOM 289 CA SER A 20 5.776 -9.872 -1.713 1.00 0.00 C ATOM 290 C SER A 20 6.489 -9.419 -2.948 1.00 0.00 C ATOM 291 O SER A 20 6.905 -8.265 -3.010 1.00 0.00 O ATOM 292 CB SER A 20 6.479 -9.237 -0.483 1.00 0.00 C ATOM 293 OG SER A 20 6.002 -9.818 0.725 1.00 0.00 O ATOM 0 H SER A 20 4.704 -11.561 -2.176 1.00 0.00 H new ATOM 0 HA SER A 20 4.749 -9.511 -1.666 1.00 0.00 H new ATOM 0 HB2 SER A 20 7.557 -9.380 -0.560 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.300 -8.162 -0.471 1.00 0.00 H new ATOM 0 HG SER A 20 6.564 -9.526 1.473 1.00 0.00 H new ATOM 299 N SER A 21 6.629 -10.284 -3.977 1.00 0.00 N ATOM 300 CA SER A 21 7.416 -10.026 -5.161 1.00 0.00 C ATOM 301 C SER A 21 6.997 -8.767 -5.888 1.00 0.00 C ATOM 302 O SER A 21 7.789 -7.849 -6.125 1.00 0.00 O ATOM 303 CB SER A 21 7.341 -11.236 -6.124 1.00 0.00 C ATOM 304 OG SER A 21 7.378 -12.450 -5.371 1.00 0.00 O ATOM 0 H SER A 21 6.178 -11.199 -3.988 1.00 0.00 H new ATOM 0 HA SER A 21 8.443 -9.875 -4.827 1.00 0.00 H new ATOM 0 HB2 SER A 21 6.425 -11.189 -6.713 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.174 -11.207 -6.827 1.00 0.00 H new ATOM 0 HG SER A 21 7.329 -13.215 -5.981 1.00 0.00 H new ATOM 310 N GLY A 22 5.692 -8.672 -6.221 1.00 0.00 N ATOM 311 CA GLY A 22 5.169 -7.531 -6.935 1.00 0.00 C ATOM 312 C GLY A 22 5.066 -6.358 -6.012 1.00 0.00 C ATOM 313 O GLY A 22 5.242 -5.216 -6.422 1.00 0.00 O ATOM 0 H GLY A 22 4.996 -9.383 -5.998 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.819 -7.288 -7.776 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.188 -7.767 -7.348 1.00 0.00 H new ATOM 317 N CYS A 23 4.802 -6.630 -4.717 1.00 0.00 N ATOM 318 CA CYS A 23 4.560 -5.624 -3.710 1.00 0.00 C ATOM 319 C CYS A 23 5.806 -4.846 -3.472 1.00 0.00 C ATOM 320 O CYS A 23 5.774 -3.623 -3.531 1.00 0.00 O ATOM 321 CB CYS A 23 4.063 -6.252 -2.384 1.00 0.00 C ATOM 322 SG CYS A 23 4.161 -5.261 -0.847 1.00 0.00 S ATOM 0 H CYS A 23 4.754 -7.582 -4.354 1.00 0.00 H new ATOM 0 HA CYS A 23 3.776 -4.960 -4.075 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.021 -6.540 -2.525 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.628 -7.170 -2.221 1.00 0.00 H new ATOM 327 N ASP A 24 6.938 -5.530 -3.210 1.00 0.00 N ATOM 328 CA ASP A 24 8.188 -4.879 -2.899 1.00 0.00 C ATOM 329 C ASP A 24 8.658 -4.107 -4.110 1.00 0.00 C ATOM 330 O ASP A 24 9.158 -2.994 -3.991 1.00 0.00 O ATOM 331 CB ASP A 24 9.263 -5.886 -2.415 1.00 0.00 C ATOM 332 CG ASP A 24 10.469 -5.165 -1.802 1.00 0.00 C ATOM 333 OD1 ASP A 24 10.249 -4.269 -0.945 1.00 0.00 O ATOM 334 OD2 ASP A 24 11.620 -5.505 -2.181 1.00 0.00 O ATOM 0 H ASP A 24 6.992 -6.549 -3.213 1.00 0.00 H new ATOM 0 HA ASP A 24 8.026 -4.187 -2.072 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.827 -6.560 -1.678 1.00 0.00 H new ATOM 0 HB3 ASP A 24 9.592 -6.500 -3.253 1.00 0.00 H new ATOM 339 N THR A 25 8.434 -4.652 -5.320 1.00 0.00 N ATOM 340 CA THR A 25 8.717 -3.965 -6.564 1.00 0.00 C ATOM 341 C THR A 25 7.914 -2.679 -6.675 1.00 0.00 C ATOM 342 O THR A 25 8.480 -1.616 -6.932 1.00 0.00 O ATOM 343 CB THR A 25 8.424 -4.844 -7.764 1.00 0.00 C ATOM 344 OG1 THR A 25 9.071 -6.110 -7.627 1.00 0.00 O ATOM 345 CG2 THR A 25 8.936 -4.180 -9.060 1.00 0.00 C ATOM 0 H THR A 25 8.049 -5.588 -5.447 1.00 0.00 H new ATOM 0 HA THR A 25 9.780 -3.724 -6.557 1.00 0.00 H new ATOM 0 HB THR A 25 7.344 -4.981 -7.817 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.547 -6.682 -7.029 1.00 0.00 H new ATOM 0 HG21 THR A 25 8.717 -4.825 -9.911 1.00 0.00 H new ATOM 0 HG22 THR A 25 8.440 -3.219 -9.197 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.013 -4.026 -8.989 1.00 0.00 H new ATOM 353 N LEU A 26 6.575 -2.754 -6.451 1.00 0.00 N ATOM 354 CA LEU A 26 5.675 -1.619 -6.538 1.00 0.00 C ATOM 355 C LEU A 26 6.016 -0.613 -5.482 1.00 0.00 C ATOM 356 O LEU A 26 6.064 0.589 -5.722 1.00 0.00 O ATOM 357 CB LEU A 26 4.193 -2.003 -6.331 1.00 0.00 C ATOM 358 CG LEU A 26 3.569 -2.710 -7.552 1.00 0.00 C ATOM 359 CD1 LEU A 26 2.299 -3.476 -7.138 1.00 0.00 C ATOM 360 CD2 LEU A 26 3.299 -1.723 -8.705 1.00 0.00 C ATOM 0 H LEU A 26 6.105 -3.624 -6.203 1.00 0.00 H new ATOM 0 HA LEU A 26 5.800 -1.217 -7.544 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.112 -2.655 -5.462 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.619 -1.103 -6.109 1.00 0.00 H new ATOM 0 HG LEU A 26 4.289 -3.436 -7.930 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.871 -3.969 -8.011 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.554 -4.224 -6.387 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.572 -2.778 -6.723 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.860 -2.258 -9.547 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.610 -0.949 -8.367 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.237 -1.263 -9.017 1.00 0.00 H new ATOM 372 N CYS A 27 6.308 -1.103 -4.269 1.00 0.00 N ATOM 373 CA CYS A 27 6.732 -0.299 -3.155 1.00 0.00 C ATOM 374 C CYS A 27 7.952 0.510 -3.512 1.00 0.00 C ATOM 375 O CYS A 27 7.982 1.713 -3.253 1.00 0.00 O ATOM 376 CB CYS A 27 7.020 -1.156 -1.898 1.00 0.00 C ATOM 377 SG CYS A 27 7.227 -0.172 -0.393 1.00 0.00 S ATOM 0 H CYS A 27 6.249 -2.097 -4.048 1.00 0.00 H new ATOM 0 HA CYS A 27 5.910 0.377 -2.920 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.202 -1.862 -1.753 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.922 -1.744 -2.066 1.00 0.00 H new ATOM 382 N LYS A 28 8.969 -0.114 -4.156 1.00 0.00 N ATOM 383 CA LYS A 28 10.200 0.578 -4.489 1.00 0.00 C ATOM 384 C LYS A 28 9.949 1.703 -5.460 1.00 0.00 C ATOM 385 O LYS A 28 10.413 2.824 -5.255 1.00 0.00 O ATOM 386 CB LYS A 28 11.302 -0.339 -5.077 1.00 0.00 C ATOM 387 CG LYS A 28 11.960 -1.240 -4.015 1.00 0.00 C ATOM 388 CD LYS A 28 13.156 -2.061 -4.531 1.00 0.00 C ATOM 389 CE LYS A 28 12.815 -3.145 -5.566 1.00 0.00 C ATOM 390 NZ LYS A 28 11.944 -4.192 -4.986 1.00 0.00 N ATOM 0 H LYS A 28 8.944 -1.091 -4.446 1.00 0.00 H new ATOM 0 HA LYS A 28 10.564 0.964 -3.537 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.869 -0.963 -5.859 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.067 0.277 -5.548 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.293 -0.618 -3.184 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.209 -1.924 -3.620 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.881 -1.377 -4.972 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.643 -2.536 -3.679 1.00 0.00 H new ATOM 0 HE2 LYS A 28 12.317 -2.689 -6.422 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.734 -3.599 -5.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 11.677 -4.871 -5.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.455 -4.689 -4.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.087 -3.753 -4.594 1.00 0.00 H new ATOM 404 N GLU A 29 9.171 1.443 -6.533 1.00 0.00 N ATOM 405 CA GLU A 29 8.953 2.423 -7.577 1.00 0.00 C ATOM 406 C GLU A 29 8.036 3.542 -7.131 1.00 0.00 C ATOM 407 O GLU A 29 8.087 4.633 -7.693 1.00 0.00 O ATOM 408 CB GLU A 29 8.444 1.803 -8.903 1.00 0.00 C ATOM 409 CG GLU A 29 7.132 1.018 -8.785 1.00 0.00 C ATOM 410 CD GLU A 29 6.868 0.229 -10.065 1.00 0.00 C ATOM 411 OE1 GLU A 29 6.685 0.874 -11.131 1.00 0.00 O ATOM 412 OE2 GLU A 29 6.850 -1.029 -9.995 1.00 0.00 O ATOM 0 H GLU A 29 8.690 0.556 -6.684 1.00 0.00 H new ATOM 0 HA GLU A 29 9.937 2.847 -7.778 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.309 2.602 -9.632 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.214 1.139 -9.296 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.183 0.338 -7.935 1.00 0.00 H new ATOM 0 HG3 GLU A 29 6.306 1.704 -8.596 1.00 0.00 H new ATOM 419 N LYS A 30 7.199 3.312 -6.090 1.00 0.00 N ATOM 420 CA LYS A 30 6.360 4.350 -5.518 1.00 0.00 C ATOM 421 C LYS A 30 7.112 5.133 -4.467 1.00 0.00 C ATOM 422 O LYS A 30 6.654 6.188 -4.026 1.00 0.00 O ATOM 423 CB LYS A 30 5.069 3.802 -4.869 1.00 0.00 C ATOM 424 CG LYS A 30 4.106 3.122 -5.863 1.00 0.00 C ATOM 425 CD LYS A 30 3.484 4.057 -6.915 1.00 0.00 C ATOM 426 CE LYS A 30 2.434 3.358 -7.795 1.00 0.00 C ATOM 427 NZ LYS A 30 3.013 2.203 -8.526 1.00 0.00 N ATOM 0 H LYS A 30 7.099 2.403 -5.638 1.00 0.00 H new ATOM 0 HA LYS A 30 6.081 4.990 -6.355 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.340 3.085 -4.094 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.546 4.622 -4.376 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.644 2.327 -6.379 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.302 2.649 -5.299 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.021 4.905 -6.411 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.274 4.457 -7.550 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.606 3.017 -7.173 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.024 4.072 -8.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.300 1.809 -9.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.840 2.517 -9.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.305 1.473 -7.846 1.00 0.00 H new ATOM 441 N GLY A 31 8.307 4.652 -4.064 1.00 0.00 N ATOM 442 CA GLY A 31 9.217 5.427 -3.258 1.00 0.00 C ATOM 443 C GLY A 31 9.090 5.045 -1.824 1.00 0.00 C ATOM 444 O GLY A 31 9.341 5.859 -0.933 1.00 0.00 O ATOM 0 H GLY A 31 8.648 3.719 -4.297 1.00 0.00 H new ATOM 0 HA2 GLY A 31 10.241 5.265 -3.595 1.00 0.00 H new ATOM 0 HA3 GLY A 31 9.006 6.490 -3.379 1.00 0.00 H new ATOM 448 N GLY A 32 8.704 3.777 -1.559 1.00 0.00 N ATOM 449 CA GLY A 32 8.823 3.191 -0.257 1.00 0.00 C ATOM 450 C GLY A 32 10.119 2.462 -0.279 1.00 0.00 C ATOM 451 O GLY A 32 10.544 1.957 -1.317 1.00 0.00 O ATOM 0 H GLY A 32 8.304 3.153 -2.260 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.813 3.954 0.521 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.993 2.515 -0.051 1.00 0.00 H new ATOM 455 N THR A 33 10.809 2.418 0.875 1.00 0.00 N ATOM 456 CA THR A 33 12.182 2.021 0.985 1.00 0.00 C ATOM 457 C THR A 33 12.315 0.529 0.788 1.00 0.00 C ATOM 458 O THR A 33 13.207 0.033 0.098 1.00 0.00 O ATOM 459 CB THR A 33 12.662 2.471 2.355 1.00 0.00 C ATOM 460 OG1 THR A 33 11.614 2.322 3.318 1.00 0.00 O ATOM 461 CG2 THR A 33 13.002 3.972 2.251 1.00 0.00 C ATOM 0 H THR A 33 10.393 2.670 1.772 1.00 0.00 H new ATOM 0 HA THR A 33 12.798 2.482 0.213 1.00 0.00 H new ATOM 0 HB THR A 33 13.522 1.876 2.662 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.934 2.613 4.197 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.352 4.334 3.218 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.783 4.117 1.505 1.00 0.00 H new ATOM 0 HG23 THR A 33 12.111 4.527 1.956 1.00 0.00 H new ATOM 469 N SER A 34 11.405 -0.232 1.407 1.00 0.00 N ATOM 470 CA SER A 34 11.173 -1.605 1.120 1.00 0.00 C ATOM 471 C SER A 34 9.812 -1.710 1.720 1.00 0.00 C ATOM 472 O SER A 34 9.279 -0.703 2.209 1.00 0.00 O ATOM 473 CB SER A 34 12.196 -2.579 1.745 1.00 0.00 C ATOM 474 OG SER A 34 13.432 -2.468 1.045 1.00 0.00 O ATOM 0 H SER A 34 10.801 0.129 2.145 1.00 0.00 H new ATOM 0 HA SER A 34 11.264 -1.881 0.069 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.339 -2.348 2.800 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.823 -3.602 1.691 1.00 0.00 H new ATOM 0 HG SER A 34 13.382 -1.725 0.408 1.00 0.00 H new ATOM 480 N GLY A 35 9.219 -2.911 1.683 1.00 0.00 N ATOM 481 CA GLY A 35 7.845 -3.103 1.971 1.00 0.00 C ATOM 482 C GLY A 35 7.801 -4.579 1.908 1.00 0.00 C ATOM 483 O GLY A 35 8.834 -5.193 1.629 1.00 0.00 O ATOM 0 H GLY A 35 9.713 -3.771 1.445 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.561 -2.714 2.949 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.191 -2.630 1.238 1.00 0.00 H new ATOM 487 N HIS A 36 6.629 -5.173 2.189 1.00 0.00 N ATOM 488 CA HIS A 36 6.435 -6.585 2.349 1.00 0.00 C ATOM 489 C HIS A 36 4.947 -6.620 2.241 1.00 0.00 C ATOM 490 O HIS A 36 4.339 -5.548 2.268 1.00 0.00 O ATOM 491 CB HIS A 36 6.797 -7.121 3.761 1.00 0.00 C ATOM 492 CG HIS A 36 8.166 -6.720 4.231 1.00 0.00 C ATOM 493 ND1 HIS A 36 9.323 -7.311 3.801 1.00 0.00 N ATOM 494 CD2 HIS A 36 8.519 -5.700 5.049 1.00 0.00 C ATOM 495 CE1 HIS A 36 10.347 -6.665 4.342 1.00 0.00 C ATOM 496 NE2 HIS A 36 9.885 -5.682 5.103 1.00 0.00 N ATOM 0 H HIS A 36 5.767 -4.641 2.312 1.00 0.00 H new ATOM 0 HA HIS A 36 7.036 -7.174 1.656 1.00 0.00 H new ATOM 0 HB2 HIS A 36 6.058 -6.761 4.476 1.00 0.00 H new ATOM 0 HB3 HIS A 36 6.730 -8.209 3.754 1.00 0.00 H new ATOM 0 HD2 HIS A 36 7.848 -5.027 5.562 1.00 0.00 H new ATOM 0 HE1 HIS A 36 11.389 -6.901 4.188 1.00 0.00 H new ATOM 0 HE2 HIS A 36 10.452 -5.024 5.638 1.00 0.00 H new ATOM 505 N CYS A 37 4.306 -7.805 2.160 1.00 0.00 N ATOM 506 CA CYS A 37 2.875 -7.888 2.372 1.00 0.00 C ATOM 507 C CYS A 37 2.650 -7.908 3.857 1.00 0.00 C ATOM 508 O CYS A 37 3.554 -8.231 4.627 1.00 0.00 O ATOM 509 CB CYS A 37 2.206 -9.163 1.800 1.00 0.00 C ATOM 510 SG CYS A 37 2.339 -9.295 -0.002 1.00 0.00 S ATOM 0 H CYS A 37 4.761 -8.694 1.952 1.00 0.00 H new ATOM 0 HA CYS A 37 2.431 -7.037 1.855 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.663 -10.041 2.256 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.153 -9.170 2.081 1.00 0.00 H new ATOM 515 N GLY A 38 1.427 -7.583 4.308 1.00 0.00 N ATOM 516 CA GLY A 38 1.087 -7.714 5.690 1.00 0.00 C ATOM 517 C GLY A 38 -0.380 -7.551 5.573 1.00 0.00 C ATOM 518 O GLY A 38 -0.847 -7.241 4.476 1.00 0.00 O ATOM 0 H GLY A 38 0.674 -7.230 3.717 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.373 -8.680 6.106 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.549 -6.949 6.314 1.00 0.00 H new ATOM 522 N PHE A 39 -1.141 -7.775 6.659 1.00 0.00 N ATOM 523 CA PHE A 39 -2.565 -7.704 6.615 1.00 0.00 C ATOM 524 C PHE A 39 -2.798 -7.425 8.055 1.00 0.00 C ATOM 525 O PHE A 39 -2.084 -7.987 8.884 1.00 0.00 O ATOM 526 CB PHE A 39 -3.199 -9.070 6.224 1.00 0.00 C ATOM 527 CG PHE A 39 -4.698 -9.043 6.054 1.00 0.00 C ATOM 528 CD1 PHE A 39 -5.321 -8.128 5.188 1.00 0.00 C ATOM 529 CD2 PHE A 39 -5.496 -9.998 6.710 1.00 0.00 C ATOM 530 CE1 PHE A 39 -6.705 -8.177 4.972 1.00 0.00 C ATOM 531 CE2 PHE A 39 -6.879 -10.044 6.498 1.00 0.00 C ATOM 532 CZ PHE A 39 -7.485 -9.139 5.622 1.00 0.00 C ATOM 0 H PHE A 39 -0.762 -8.008 7.577 1.00 0.00 H new ATOM 0 HA PHE A 39 -2.980 -6.996 5.898 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -2.747 -9.412 5.293 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -2.947 -9.805 6.989 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.727 -7.380 4.684 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -5.036 -10.704 7.385 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -7.171 -7.470 4.302 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -7.479 -10.780 7.012 1.00 0.00 H new ATOM 0 HZ PHE A 39 -8.550 -9.182 5.448 1.00 0.00 H new ATOM 542 N LYS A 40 -3.758 -6.541 8.366 1.00 0.00 N ATOM 543 CA LYS A 40 -4.185 -6.235 9.711 1.00 0.00 C ATOM 544 C LYS A 40 -5.567 -5.752 9.427 1.00 0.00 C ATOM 545 O LYS A 40 -5.963 -4.661 9.830 1.00 0.00 O ATOM 546 CB LYS A 40 -3.413 -5.084 10.416 1.00 0.00 C ATOM 547 CG LYS A 40 -2.020 -5.478 10.933 1.00 0.00 C ATOM 548 CD LYS A 40 -1.280 -4.313 11.612 1.00 0.00 C ATOM 549 CE LYS A 40 0.155 -4.657 12.043 1.00 0.00 C ATOM 550 NZ LYS A 40 0.176 -5.743 13.051 1.00 0.00 N ATOM 0 H LYS A 40 -4.265 -6.011 7.657 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.051 -7.086 10.379 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.307 -4.253 9.718 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.009 -4.722 11.254 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.121 -6.300 11.642 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.420 -5.846 10.101 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.251 -3.465 10.927 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.846 -3.996 12.488 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.735 -4.958 11.171 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.635 -3.769 12.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.155 -5.914 13.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.399 -5.466 13.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.213 -6.612 12.633 1.00 0.00 H new ATOM 564 N VAL A 41 -6.295 -6.549 8.608 1.00 0.00 N ATOM 565 CA VAL A 41 -7.358 -6.115 7.745 1.00 0.00 C ATOM 566 C VAL A 41 -6.717 -5.141 6.770 1.00 0.00 C ATOM 567 O VAL A 41 -5.542 -5.302 6.432 1.00 0.00 O ATOM 568 CB VAL A 41 -8.631 -5.685 8.462 1.00 0.00 C ATOM 569 CG1 VAL A 41 -9.858 -5.794 7.527 1.00 0.00 C ATOM 570 CG2 VAL A 41 -8.863 -6.589 9.698 1.00 0.00 C ATOM 0 H VAL A 41 -6.129 -7.554 8.548 1.00 0.00 H new ATOM 0 HA VAL A 41 -7.790 -6.938 7.175 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.512 -4.646 8.770 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -10.754 -5.481 8.064 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.712 -5.151 6.659 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.974 -6.827 7.198 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.774 -6.279 10.209 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.961 -7.626 9.377 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.017 -6.499 10.379 1.00 0.00 H new ATOM 580 N GLY A 42 -7.457 -4.129 6.310 1.00 0.00 N ATOM 581 CA GLY A 42 -6.985 -3.161 5.364 1.00 0.00 C ATOM 582 C GLY A 42 -8.205 -2.945 4.554 1.00 0.00 C ATOM 583 O GLY A 42 -9.035 -2.105 4.891 1.00 0.00 O ATOM 0 H GLY A 42 -8.421 -3.972 6.603 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -6.642 -2.246 5.846 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.154 -3.538 4.767 1.00 0.00 H new ATOM 587 N HIS A 43 -8.376 -3.774 3.511 1.00 0.00 N ATOM 588 CA HIS A 43 -9.600 -3.879 2.767 1.00 0.00 C ATOM 589 C HIS A 43 -9.479 -5.310 2.358 1.00 0.00 C ATOM 590 O HIS A 43 -10.153 -6.197 2.873 1.00 0.00 O ATOM 591 CB HIS A 43 -9.689 -2.987 1.495 1.00 0.00 C ATOM 592 CG HIS A 43 -9.835 -1.506 1.743 1.00 0.00 C ATOM 593 ND1 HIS A 43 -10.399 -0.807 2.757 1.00 0.00 N flip ATOM 594 CD2 HIS A 43 -9.400 -0.591 0.822 1.00 0.00 C flip ATOM 595 CE1 HIS A 43 -10.276 0.522 2.450 1.00 0.00 C flip ATOM 596 NE2 HIS A 43 -9.667 0.623 1.277 1.00 0.00 N flip ATOM 0 H HIS A 43 -7.641 -4.394 3.171 1.00 0.00 H new ATOM 0 HA HIS A 43 -10.474 -3.568 3.339 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -8.793 -3.150 0.896 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -10.537 -3.322 0.897 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -8.920 -0.821 -0.118 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -10.617 1.346 3.059 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -9.440 1.496 0.801 1.00 0.00 H new ATOM 605 N GLY A 44 -8.509 -5.556 1.458 1.00 0.00 N ATOM 606 CA GLY A 44 -8.047 -6.866 1.090 1.00 0.00 C ATOM 607 C GLY A 44 -6.632 -6.879 1.570 1.00 0.00 C ATOM 608 O GLY A 44 -6.271 -6.074 2.433 1.00 0.00 O ATOM 0 H GLY A 44 -8.022 -4.809 0.962 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.639 -7.649 1.563 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.108 -7.026 0.014 1.00 0.00 H new ATOM 612 N LEU A 45 -5.792 -7.783 1.017 1.00 0.00 N ATOM 613 CA LEU A 45 -4.437 -7.983 1.471 1.00 0.00 C ATOM 614 C LEU A 45 -3.611 -6.924 0.791 1.00 0.00 C ATOM 615 O LEU A 45 -3.462 -6.938 -0.432 1.00 0.00 O ATOM 616 CB LEU A 45 -3.923 -9.414 1.145 1.00 0.00 C ATOM 617 CG LEU A 45 -2.995 -10.030 2.218 1.00 0.00 C ATOM 618 CD1 LEU A 45 -2.969 -11.567 2.112 1.00 0.00 C ATOM 619 CD2 LEU A 45 -1.563 -9.474 2.187 1.00 0.00 C ATOM 0 H LEU A 45 -6.057 -8.388 0.239 1.00 0.00 H new ATOM 0 HA LEU A 45 -4.371 -7.896 2.556 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.782 -10.071 1.007 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.388 -9.385 0.196 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.423 -9.739 3.177 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.309 -11.973 2.878 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.976 -11.959 2.256 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.604 -11.858 1.127 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.970 -9.952 2.967 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.115 -9.677 1.214 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.587 -8.398 2.358 1.00 0.00 H new ATOM 631 N ALA A 46 -3.116 -5.953 1.589 1.00 0.00 N ATOM 632 CA ALA A 46 -2.536 -4.724 1.118 1.00 0.00 C ATOM 633 C ALA A 46 -1.052 -4.875 1.130 1.00 0.00 C ATOM 634 O ALA A 46 -0.546 -5.898 1.589 1.00 0.00 O ATOM 635 CB ALA A 46 -2.914 -3.543 2.023 1.00 0.00 C ATOM 0 H ALA A 46 -3.120 -6.027 2.606 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.911 -4.522 0.115 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.459 -2.630 1.639 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.998 -3.430 2.039 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.553 -3.730 3.035 1.00 0.00 H new ATOM 641 N CYS A 47 -0.303 -3.861 0.631 1.00 0.00 N ATOM 642 CA CYS A 47 1.136 -4.005 0.513 1.00 0.00 C ATOM 643 C CYS A 47 1.641 -3.044 1.546 1.00 0.00 C ATOM 644 O CYS A 47 0.948 -2.075 1.811 1.00 0.00 O ATOM 645 CB CYS A 47 1.568 -3.676 -0.944 1.00 0.00 C ATOM 646 SG CYS A 47 3.345 -3.463 -1.270 1.00 0.00 S ATOM 0 H CYS A 47 -0.675 -2.965 0.316 1.00 0.00 H new ATOM 0 HA CYS A 47 1.532 -5.005 0.688 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.201 -4.473 -1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.059 -2.761 -1.246 1.00 0.00 H new ATOM 651 N TRP A 48 2.798 -3.280 2.205 1.00 0.00 N ATOM 652 CA TRP A 48 3.328 -2.386 3.219 1.00 0.00 C ATOM 653 C TRP A 48 4.379 -1.602 2.508 1.00 0.00 C ATOM 654 O TRP A 48 4.988 -2.122 1.573 1.00 0.00 O ATOM 655 CB TRP A 48 3.960 -3.136 4.437 1.00 0.00 C ATOM 656 CG TRP A 48 4.679 -2.306 5.502 1.00 0.00 C ATOM 657 CD1 TRP A 48 6.026 -2.183 5.721 1.00 0.00 C ATOM 658 CD2 TRP A 48 4.036 -1.486 6.496 1.00 0.00 C ATOM 659 NE1 TRP A 48 6.264 -1.335 6.777 1.00 0.00 N ATOM 660 CE2 TRP A 48 5.058 -0.880 7.260 1.00 0.00 C ATOM 661 CE3 TRP A 48 2.697 -1.237 6.773 1.00 0.00 C ATOM 662 CZ2 TRP A 48 4.754 -0.003 8.297 1.00 0.00 C ATOM 663 CZ3 TRP A 48 2.388 -0.364 7.826 1.00 0.00 C ATOM 664 CH2 TRP A 48 3.403 0.250 8.575 1.00 0.00 C ATOM 0 H TRP A 48 3.379 -4.101 2.037 1.00 0.00 H new ATOM 0 HA TRP A 48 2.531 -1.776 3.644 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.167 -3.697 4.931 1.00 0.00 H new ATOM 0 HB3 TRP A 48 4.670 -3.865 4.047 1.00 0.00 H new ATOM 0 HD1 TRP A 48 6.792 -2.681 5.146 1.00 0.00 H new ATOM 0 HE1 TRP A 48 7.183 -1.084 7.142 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.915 -1.704 6.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.537 0.470 8.872 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.354 -0.161 8.064 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.141 0.926 9.376 1.00 0.00 H new ATOM 675 N CYS A 49 4.622 -0.346 2.946 1.00 0.00 N ATOM 676 CA CYS A 49 5.777 0.397 2.543 1.00 0.00 C ATOM 677 C CYS A 49 6.142 1.084 3.810 1.00 0.00 C ATOM 678 O CYS A 49 5.258 1.447 4.587 1.00 0.00 O ATOM 679 CB CYS A 49 5.528 1.463 1.453 1.00 0.00 C ATOM 680 SG CYS A 49 5.428 0.740 -0.200 1.00 0.00 S ATOM 0 H CYS A 49 4.008 0.156 3.587 1.00 0.00 H new ATOM 0 HA CYS A 49 6.526 -0.259 2.099 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.602 1.994 1.672 1.00 0.00 H new ATOM 0 HB3 CYS A 49 6.331 2.199 1.477 1.00 0.00 H new ATOM 685 N ASN A 50 7.460 1.239 4.062 1.00 0.00 N ATOM 686 CA ASN A 50 7.945 1.652 5.359 1.00 0.00 C ATOM 687 C ASN A 50 8.493 3.048 5.266 1.00 0.00 C ATOM 688 O ASN A 50 9.318 3.458 6.081 1.00 0.00 O ATOM 689 CB ASN A 50 9.053 0.697 5.879 1.00 0.00 C ATOM 690 CG ASN A 50 8.984 0.563 7.407 1.00 0.00 C ATOM 691 OD1 ASN A 50 8.616 -0.514 7.893 1.00 0.00 O ATOM 692 ND2 ASN A 50 9.310 1.653 8.156 1.00 0.00 N ATOM 0 H ASN A 50 8.193 1.079 3.371 1.00 0.00 H new ATOM 0 HA ASN A 50 7.111 1.620 6.060 1.00 0.00 H new ATOM 0 HB2 ASN A 50 8.940 -0.284 5.418 1.00 0.00 H new ATOM 0 HB3 ASN A 50 10.032 1.075 5.586 1.00 0.00 H new ATOM 0 HD21 ASN A 50 9.257 1.607 9.174 1.00 0.00 H new ATOM 0 HD22 ASN A 50 9.607 2.515 7.699 1.00 0.00 H new ATOM 699 N ALA A 51 8.037 3.810 4.266 1.00 0.00 N ATOM 700 CA ALA A 51 8.258 5.198 4.076 1.00 0.00 C ATOM 701 C ALA A 51 7.409 5.281 2.859 1.00 0.00 C ATOM 702 O ALA A 51 7.206 4.254 2.215 1.00 0.00 O ATOM 703 CB ALA A 51 9.691 5.616 3.704 1.00 0.00 C ATOM 0 H ALA A 51 7.460 3.414 3.524 1.00 0.00 H new ATOM 0 HA ALA A 51 8.064 5.815 4.954 1.00 0.00 H new ATOM 0 HB1 ALA A 51 9.735 6.699 3.585 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.376 5.309 4.494 1.00 0.00 H new ATOM 0 HB3 ALA A 51 9.979 5.137 2.768 1.00 0.00 H new ATOM 709 N LEU A 52 6.893 6.460 2.535 1.00 0.00 N ATOM 710 CA LEU A 52 6.455 6.852 1.231 1.00 0.00 C ATOM 711 C LEU A 52 6.525 8.318 1.474 1.00 0.00 C ATOM 712 O LEU A 52 6.406 8.695 2.643 1.00 0.00 O ATOM 713 CB LEU A 52 4.988 6.504 0.867 1.00 0.00 C ATOM 714 CG LEU A 52 4.796 5.083 0.303 1.00 0.00 C ATOM 715 CD1 LEU A 52 3.320 4.674 0.339 1.00 0.00 C ATOM 716 CD2 LEU A 52 5.406 4.903 -1.098 1.00 0.00 C ATOM 0 H LEU A 52 6.768 7.200 3.226 1.00 0.00 H new ATOM 0 HA LEU A 52 7.023 6.385 0.426 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.369 6.616 1.757 1.00 0.00 H new ATOM 0 HB3 LEU A 52 4.627 7.225 0.134 1.00 0.00 H new ATOM 0 HG LEU A 52 5.350 4.409 0.956 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.211 3.667 -0.064 1.00 0.00 H new ATOM 0 HD12 LEU A 52 2.962 4.693 1.368 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.735 5.370 -0.261 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.238 3.882 -1.440 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.936 5.600 -1.792 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.477 5.100 -1.056 1.00 0.00 H new ATOM 728 N PRO A 53 6.705 9.183 0.487 1.00 0.00 N ATOM 729 CA PRO A 53 6.480 10.601 0.660 1.00 0.00 C ATOM 730 C PRO A 53 4.993 10.832 0.807 1.00 0.00 C ATOM 731 O PRO A 53 4.190 9.962 0.476 1.00 0.00 O ATOM 732 CB PRO A 53 7.052 11.235 -0.617 1.00 0.00 C ATOM 733 CG PRO A 53 6.976 10.139 -1.691 1.00 0.00 C ATOM 734 CD PRO A 53 7.015 8.825 -0.900 1.00 0.00 C ATOM 0 HA PRO A 53 6.952 11.031 1.544 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.476 12.113 -0.911 1.00 0.00 H new ATOM 0 HB3 PRO A 53 8.080 11.564 -0.465 1.00 0.00 H new ATOM 0 HG2 PRO A 53 6.062 10.222 -2.279 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.811 10.208 -2.388 1.00 0.00 H new ATOM 0 HD2 PRO A 53 6.289 8.112 -1.291 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.995 8.354 -0.972 1.00 0.00 H new ATOM 742 N ASP A 54 4.604 11.993 1.349 1.00 0.00 N ATOM 743 CA ASP A 54 3.260 12.202 1.829 1.00 0.00 C ATOM 744 C ASP A 54 2.268 12.466 0.730 1.00 0.00 C ATOM 745 O ASP A 54 1.066 12.534 0.979 1.00 0.00 O ATOM 746 CB ASP A 54 3.202 13.407 2.783 1.00 0.00 C ATOM 747 CG ASP A 54 4.036 13.111 4.030 1.00 0.00 C ATOM 748 OD1 ASP A 54 3.592 12.265 4.851 1.00 0.00 O ATOM 749 OD2 ASP A 54 5.132 13.716 4.171 1.00 0.00 O ATOM 0 H ASP A 54 5.218 12.800 1.460 1.00 0.00 H new ATOM 0 HA ASP A 54 2.993 11.274 2.334 1.00 0.00 H new ATOM 0 HB2 ASP A 54 3.580 14.299 2.283 1.00 0.00 H new ATOM 0 HB3 ASP A 54 2.169 13.613 3.064 1.00 0.00 H new ATOM 754 N ASN A 55 2.735 12.613 -0.525 1.00 0.00 N ATOM 755 CA ASN A 55 1.877 12.905 -1.651 1.00 0.00 C ATOM 756 C ASN A 55 1.342 11.620 -2.226 1.00 0.00 C ATOM 757 O ASN A 55 0.563 11.636 -3.175 1.00 0.00 O ATOM 758 CB ASN A 55 2.573 13.732 -2.774 1.00 0.00 C ATOM 759 CG ASN A 55 3.774 13.002 -3.400 1.00 0.00 C ATOM 760 OD1 ASN A 55 4.599 12.434 -2.673 1.00 0.00 O ATOM 761 ND2 ASN A 55 3.876 13.037 -4.760 1.00 0.00 N ATOM 0 H ASN A 55 3.722 12.529 -0.769 1.00 0.00 H new ATOM 0 HA ASN A 55 1.067 13.526 -1.269 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.846 13.960 -3.554 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.908 14.684 -2.362 1.00 0.00 H new ATOM 0 HD21 ASN A 55 4.661 12.580 -5.224 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.167 13.520 -5.312 1.00 0.00 H new ATOM 768 N VAL A 56 1.752 10.467 -1.661 1.00 0.00 N ATOM 769 CA VAL A 56 1.272 9.180 -2.079 1.00 0.00 C ATOM 770 C VAL A 56 0.131 8.891 -1.150 1.00 0.00 C ATOM 771 O VAL A 56 0.343 8.678 0.042 1.00 0.00 O ATOM 772 CB VAL A 56 2.322 8.082 -1.957 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.862 6.829 -2.737 1.00 0.00 C ATOM 774 CG2 VAL A 56 3.666 8.641 -2.470 1.00 0.00 C ATOM 0 H VAL A 56 2.429 10.426 -0.900 1.00 0.00 H new ATOM 0 HA VAL A 56 0.993 9.198 -3.133 1.00 0.00 H new ATOM 0 HB VAL A 56 2.453 7.774 -0.920 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.616 6.047 -2.647 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.918 6.471 -2.327 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.728 7.084 -3.788 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.434 7.871 -2.392 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.560 8.944 -3.512 1.00 0.00 H new ATOM 0 HG23 VAL A 56 3.955 9.503 -1.869 1.00 0.00 H new ATOM 784 N GLY A 57 -1.120 8.884 -1.650 1.00 0.00 N ATOM 785 CA GLY A 57 -2.246 8.545 -0.818 1.00 0.00 C ATOM 786 C GLY A 57 -2.353 7.057 -0.830 1.00 0.00 C ATOM 787 O GLY A 57 -2.055 6.410 -1.834 1.00 0.00 O ATOM 0 H GLY A 57 -1.355 9.109 -2.617 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.103 8.915 0.197 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.160 9.002 -1.198 1.00 0.00 H new ATOM 791 N ILE A 58 -2.736 6.491 0.325 1.00 0.00 N ATOM 792 CA ILE A 58 -2.560 5.101 0.628 1.00 0.00 C ATOM 793 C ILE A 58 -3.925 4.580 0.998 1.00 0.00 C ATOM 794 O ILE A 58 -4.907 4.868 0.311 1.00 0.00 O ATOM 795 CB ILE A 58 -1.483 4.936 1.691 1.00 0.00 C ATOM 796 CG1 ILE A 58 -1.669 5.853 2.923 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.109 5.208 1.034 1.00 0.00 C ATOM 798 CD1 ILE A 58 -0.836 5.375 4.111 1.00 0.00 C ATOM 0 H ILE A 58 -3.184 7.016 1.076 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.192 4.510 -0.211 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.553 3.917 2.071 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -1.384 6.873 2.665 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -2.722 5.878 3.203 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.679 5.095 1.779 1.00 0.00 H new ATOM 0 HG22 ILE A 58 0.054 4.498 0.223 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.090 6.223 0.637 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -0.992 6.044 4.958 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -1.140 4.365 4.385 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.219 5.375 3.839 1.00 0.00 H new ATOM 810 N ILE A 59 -4.031 3.792 2.094 1.00 0.00 N ATOM 811 CA ILE A 59 -5.300 3.483 2.727 1.00 0.00 C ATOM 812 C ILE A 59 -5.622 4.753 3.472 1.00 0.00 C ATOM 813 O ILE A 59 -4.842 5.220 4.300 1.00 0.00 O ATOM 814 CB ILE A 59 -5.324 2.274 3.674 1.00 0.00 C ATOM 815 CG1 ILE A 59 -5.254 0.924 2.915 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.640 2.276 4.499 1.00 0.00 C ATOM 817 CD1 ILE A 59 -3.941 0.600 2.201 1.00 0.00 C ATOM 0 H ILE A 59 -3.228 3.360 2.552 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.024 3.182 1.970 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.447 2.366 4.315 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -5.460 0.124 3.626 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -6.055 0.908 2.176 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.651 1.416 5.169 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -6.701 3.193 5.085 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.493 2.220 3.823 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -4.023 -0.370 1.710 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -3.733 1.368 1.455 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.129 0.571 2.928 1.00 0.00 H new ATOM 829 N VAL A 60 -6.764 5.366 3.112 1.00 0.00 N ATOM 830 CA VAL A 60 -7.104 6.732 3.428 1.00 0.00 C ATOM 831 C VAL A 60 -8.123 6.744 4.525 1.00 0.00 C ATOM 832 O VAL A 60 -8.256 7.702 5.285 1.00 0.00 O ATOM 833 CB VAL A 60 -7.539 7.426 2.134 1.00 0.00 C ATOM 834 CG1 VAL A 60 -8.476 8.628 2.320 1.00 0.00 C ATOM 835 CG2 VAL A 60 -6.269 7.827 1.356 1.00 0.00 C ATOM 0 H VAL A 60 -7.490 4.892 2.574 1.00 0.00 H new ATOM 0 HA VAL A 60 -6.256 7.297 3.814 1.00 0.00 H new ATOM 0 HB VAL A 60 -8.142 6.711 1.574 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -8.726 9.049 1.346 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -9.389 8.304 2.820 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -7.980 9.386 2.926 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -6.552 8.324 0.428 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -5.670 8.506 1.963 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -5.686 6.935 1.126 1.00 0.00 H new ATOM 845 N GLU A 61 -8.831 5.627 4.643 1.00 0.00 N ATOM 846 CA GLU A 61 -9.774 5.336 5.679 1.00 0.00 C ATOM 847 C GLU A 61 -10.033 3.902 5.369 1.00 0.00 C ATOM 848 O GLU A 61 -9.741 3.464 4.260 1.00 0.00 O ATOM 849 CB GLU A 61 -11.093 6.161 5.584 1.00 0.00 C ATOM 850 CG GLU A 61 -12.144 5.914 6.690 1.00 0.00 C ATOM 851 CD GLU A 61 -11.501 5.987 8.073 1.00 0.00 C ATOM 852 OE1 GLU A 61 -11.091 7.105 8.484 1.00 0.00 O ATOM 853 OE2 GLU A 61 -11.402 4.916 8.731 1.00 0.00 O ATOM 0 H GLU A 61 -8.746 4.865 3.971 1.00 0.00 H new ATOM 0 HA GLU A 61 -9.410 5.568 6.680 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -10.834 7.220 5.590 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -11.557 5.952 4.620 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -12.940 6.655 6.614 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -12.604 4.936 6.549 1.00 0.00 H new ATOM 860 N GLY A 62 -10.618 3.121 6.293 1.00 0.00 N ATOM 861 CA GLY A 62 -11.071 1.780 6.010 1.00 0.00 C ATOM 862 C GLY A 62 -12.509 1.917 5.621 1.00 0.00 C ATOM 863 O GLY A 62 -13.393 1.468 6.342 1.00 0.00 O ATOM 0 H GLY A 62 -10.783 3.418 7.255 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -10.488 1.330 5.206 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -10.960 1.136 6.882 1.00 0.00 H new ATOM 867 N GLU A 63 -12.766 2.595 4.483 1.00 0.00 N ATOM 868 CA GLU A 63 -14.090 2.961 4.050 1.00 0.00 C ATOM 869 C GLU A 63 -14.443 2.031 2.932 1.00 0.00 C ATOM 870 O GLU A 63 -15.084 1.004 3.137 1.00 0.00 O ATOM 871 CB GLU A 63 -14.172 4.443 3.592 1.00 0.00 C ATOM 872 CG GLU A 63 -15.579 4.922 3.187 1.00 0.00 C ATOM 873 CD GLU A 63 -15.477 6.346 2.645 1.00 0.00 C ATOM 874 OE1 GLU A 63 -15.028 7.241 3.409 1.00 0.00 O ATOM 875 OE2 GLU A 63 -15.840 6.554 1.455 1.00 0.00 O ATOM 0 H GLU A 63 -12.032 2.899 3.843 1.00 0.00 H new ATOM 0 HA GLU A 63 -14.794 2.873 4.878 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -13.807 5.078 4.399 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -13.499 4.584 2.746 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -16.000 4.260 2.431 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -16.250 4.892 4.046 1.00 0.00 H new ATOM 882 N LYS A 64 -14.021 2.376 1.704 1.00 0.00 N ATOM 883 CA LYS A 64 -14.335 1.646 0.522 1.00 0.00 C ATOM 884 C LYS A 64 -13.350 2.293 -0.396 1.00 0.00 C ATOM 885 O LYS A 64 -12.825 3.352 -0.043 1.00 0.00 O ATOM 886 CB LYS A 64 -15.795 1.873 0.035 1.00 0.00 C ATOM 887 CG LYS A 64 -16.263 0.966 -1.119 1.00 0.00 C ATOM 888 CD LYS A 64 -17.738 1.171 -1.516 1.00 0.00 C ATOM 889 CE LYS A 64 -18.774 0.789 -0.444 1.00 0.00 C ATOM 890 NZ LYS A 64 -18.669 -0.640 -0.069 1.00 0.00 N ATOM 0 H LYS A 64 -13.439 3.195 1.530 1.00 0.00 H new ATOM 0 HA LYS A 64 -14.277 0.562 0.619 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -16.467 1.729 0.881 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -15.896 2.912 -0.280 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -15.634 1.149 -1.990 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -16.115 -0.075 -0.832 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -17.883 2.219 -1.779 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -17.939 0.587 -2.414 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -18.629 1.409 0.440 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -19.777 0.995 -0.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -19.435 -0.883 0.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -18.748 -1.229 -0.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -17.751 -0.813 0.388 1.00 0.00 H new ATOM 904 N CYS A 65 -13.086 1.670 -1.557 1.00 0.00 N ATOM 905 CA CYS A 65 -12.228 2.184 -2.586 1.00 0.00 C ATOM 906 C CYS A 65 -13.147 2.628 -3.678 1.00 0.00 C ATOM 907 O CYS A 65 -14.172 1.992 -3.919 1.00 0.00 O ATOM 908 CB CYS A 65 -11.260 1.093 -3.131 1.00 0.00 C ATOM 909 SG CYS A 65 -10.135 1.666 -4.452 1.00 0.00 S ATOM 0 H CYS A 65 -13.489 0.763 -1.793 1.00 0.00 H new ATOM 0 HA CYS A 65 -11.603 2.990 -2.201 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -10.662 0.710 -2.304 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -11.850 0.259 -3.511 1.00 0.00 H new ATOM 914 N HIS A 66 -12.787 3.727 -4.371 1.00 0.00 N ATOM 915 CA HIS A 66 -13.490 4.170 -5.545 1.00 0.00 C ATOM 916 C HIS A 66 -12.634 3.746 -6.699 1.00 0.00 C ATOM 917 O HIS A 66 -11.958 4.554 -7.331 1.00 0.00 O ATOM 918 CB HIS A 66 -13.801 5.689 -5.598 1.00 0.00 C ATOM 919 CG HIS A 66 -12.660 6.638 -5.331 1.00 0.00 C ATOM 920 ND1 HIS A 66 -12.299 7.034 -4.070 1.00 0.00 N ATOM 921 CD2 HIS A 66 -11.879 7.322 -6.200 1.00 0.00 C ATOM 922 CE1 HIS A 66 -11.329 7.931 -4.175 1.00 0.00 C ATOM 923 NE2 HIS A 66 -11.055 8.123 -5.457 1.00 0.00 N ATOM 0 H HIS A 66 -11.997 4.319 -4.115 1.00 0.00 H new ATOM 0 HA HIS A 66 -14.483 3.722 -5.559 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -14.205 5.916 -6.584 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -14.589 5.897 -4.875 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -11.902 7.249 -7.277 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -10.841 8.426 -3.349 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -10.350 8.760 -5.827 1.00 0.00 H new ATOM 932 N SER A 67 -12.650 2.431 -6.986 1.00 0.00 N ATOM 933 CA SER A 67 -11.831 1.743 -7.949 1.00 0.00 C ATOM 934 C SER A 67 -12.157 2.089 -9.423 1.00 0.00 C ATOM 935 O SER A 67 -12.460 1.195 -10.220 1.00 0.00 O ATOM 936 CB SER A 67 -12.041 0.223 -7.773 1.00 0.00 C ATOM 937 OG SER A 67 -12.107 -0.100 -6.384 1.00 0.00 O ATOM 0 H SER A 67 -13.287 1.795 -6.507 1.00 0.00 H new ATOM 0 HA SER A 67 -10.805 2.060 -7.760 1.00 0.00 H new ATOM 0 HB2 SER A 67 -12.960 -0.086 -8.271 1.00 0.00 H new ATOM 0 HB3 SER A 67 -11.224 -0.323 -8.244 1.00 0.00 H new ATOM 0 HG SER A 67 -11.487 0.472 -5.885 1.00 0.00 H new HETATM 943 N NH2 A 68 -12.074 3.397 -9.779 1.00 0.00 N TER 946 NH2 A 68