USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 391 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 47 HIS : no HE2:sc= -16.2! C(o=-24!,f=-38!) USER MOD Set 1.2: A 51 MET CE :methyl -133:sc= -8.11! (180deg=-1.41) USER MOD Single : A 19 GLN : amide:sc= -0.0148 X(o=-0.015,f=-0.3) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= -1.21 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.337 USER MOD Single : A 30 ASN : amide:sc= -0.0076 X(o=-0.0076,f=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 34 SER OG : rot -78:sc= 0.19 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -0.0499 X(o=-0.05,f=-0.021) USER MOD Single : A 40 SER OG : rot 180:sc= -0.67 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.0573 K(o=-0.057,f=-1.1) USER MOD Single : A 52 MET CE :methyl -115:sc= -5.93 (180deg=-14.1!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.179 K(o=-0.18,f=-1.7!) USER MOD Single : A 58 HIS : no HD1:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 ASN : amide:sc= 0 X(o=0,f=-0.099) USER MOD Single : A 66 CYS SG : rot -150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 15 6.911 -2.186 -7.990 1.00 0.00 N ATOM 2 CA LEU A 15 6.337 -3.391 -8.563 1.00 0.00 C ATOM 3 C LEU A 15 5.499 -4.107 -7.502 1.00 0.00 C ATOM 4 O LEU A 15 4.277 -4.190 -7.624 1.00 0.00 O ATOM 5 CB LEU A 15 7.431 -4.267 -9.176 1.00 0.00 C ATOM 6 CG LEU A 15 7.306 -4.546 -10.676 1.00 0.00 C ATOM 7 CD1 LEU A 15 8.620 -5.087 -11.244 1.00 0.00 C ATOM 8 CD2 LEU A 15 6.128 -5.478 -10.965 1.00 0.00 C ATOM 0 HA LEU A 15 5.665 -3.139 -9.384 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.394 -3.791 -8.994 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.443 -5.221 -8.649 1.00 0.00 H new ATOM 0 HG LEU A 15 7.100 -3.603 -11.183 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.504 -5.277 -12.311 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.412 -4.354 -11.090 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.881 -6.016 -10.736 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.062 -5.659 -12.038 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.277 -6.424 -10.445 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.204 -5.015 -10.618 1.00 0.00 H new ATOM 19 N ARG A 16 6.187 -4.604 -6.486 1.00 0.00 N ATOM 20 CA ARG A 16 5.522 -5.309 -5.404 1.00 0.00 C ATOM 21 C ARG A 16 4.674 -4.338 -4.579 1.00 0.00 C ATOM 22 O ARG A 16 3.517 -4.624 -4.275 1.00 0.00 O ATOM 23 CB ARG A 16 6.537 -5.994 -4.486 1.00 0.00 C ATOM 24 CG ARG A 16 5.970 -7.295 -3.915 1.00 0.00 C ATOM 25 CD ARG A 16 6.618 -8.513 -4.581 1.00 0.00 C ATOM 26 NE ARG A 16 8.009 -8.671 -4.100 1.00 0.00 N ATOM 27 CZ ARG A 16 9.097 -8.246 -4.780 1.00 0.00 C ATOM 28 NH1 ARG A 16 8.962 -7.634 -5.976 1.00 0.00 N ATOM 29 NH2 ARG A 16 10.293 -8.439 -4.257 1.00 0.00 N ATOM 0 H ARG A 16 7.200 -4.532 -6.389 1.00 0.00 H new ATOM 0 HA ARG A 16 4.881 -6.069 -5.850 1.00 0.00 H new ATOM 0 HB2 ARG A 16 7.451 -6.204 -5.042 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.807 -5.322 -3.671 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.141 -7.330 -2.839 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.891 -7.324 -4.067 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.042 -9.411 -4.356 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.610 -8.393 -5.664 1.00 0.00 H new ATOM 0 HE ARG A 16 8.155 -9.129 -3.200 1.00 0.00 H new ATOM 0 HH11 ARG A 16 8.034 -7.489 -6.373 1.00 0.00 H new ATOM 0 HH12 ARG A 16 9.788 -7.316 -6.483 1.00 0.00 H new ATOM 0 HH21 ARG A 16 10.386 -8.903 -3.353 1.00 0.00 H new ATOM 0 HH22 ARG A 16 11.125 -8.125 -4.757 1.00 0.00 H new ATOM 39 N GLU A 17 5.282 -3.209 -4.244 1.00 0.00 N ATOM 40 CA GLU A 17 4.597 -2.195 -3.461 1.00 0.00 C ATOM 41 C GLU A 17 3.704 -1.342 -4.364 1.00 0.00 C ATOM 42 O GLU A 17 2.736 -0.742 -3.898 1.00 0.00 O ATOM 43 CB GLU A 17 5.597 -1.324 -2.697 1.00 0.00 C ATOM 44 CG GLU A 17 6.375 -2.153 -1.673 1.00 0.00 C ATOM 45 CD GLU A 17 7.289 -3.165 -2.367 1.00 0.00 C ATOM 46 OE1 GLU A 17 7.899 -2.843 -3.399 1.00 0.00 O ATOM 47 OE2 GLU A 17 7.356 -4.320 -1.798 1.00 0.00 O ATOM 0 H GLU A 17 6.241 -2.975 -4.501 1.00 0.00 H new ATOM 0 HA GLU A 17 3.966 -2.695 -2.726 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.291 -0.861 -3.398 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.069 -0.516 -2.191 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.970 -1.493 -1.042 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.678 -2.676 -1.018 1.00 0.00 H new ATOM 53 N ARG A 18 4.060 -1.315 -5.640 1.00 0.00 N ATOM 54 CA ARG A 18 3.303 -0.545 -6.612 1.00 0.00 C ATOM 55 C ARG A 18 1.923 -1.171 -6.826 1.00 0.00 C ATOM 56 O ARG A 18 0.946 -0.463 -7.065 1.00 0.00 O ATOM 57 CB ARG A 18 4.037 -0.476 -7.952 1.00 0.00 C ATOM 58 CG ARG A 18 4.620 0.919 -8.186 1.00 0.00 C ATOM 59 CD ARG A 18 4.371 1.385 -9.621 1.00 0.00 C ATOM 60 NE ARG A 18 5.565 2.088 -10.140 1.00 0.00 N ATOM 61 CZ ARG A 18 6.029 3.255 -9.647 1.00 0.00 C ATOM 62 NH1 ARG A 18 5.403 3.861 -8.616 1.00 0.00 N ATOM 63 NH2 ARG A 18 7.106 3.797 -10.188 1.00 0.00 N ATOM 0 H ARG A 18 4.863 -1.814 -6.023 1.00 0.00 H new ATOM 0 HA ARG A 18 3.191 0.466 -6.220 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.837 -1.216 -7.971 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.350 -0.727 -8.760 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.172 1.626 -7.488 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.691 0.908 -7.985 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.139 0.529 -10.255 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.507 2.048 -9.652 1.00 0.00 H new ATOM 0 HE ARG A 18 6.069 1.664 -10.919 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.572 3.437 -8.203 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.761 4.743 -8.250 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.574 3.333 -10.967 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.469 4.679 -9.827 1.00 0.00 H new ATOM 73 N GLN A 19 1.887 -2.493 -6.735 1.00 0.00 N ATOM 74 CA GLN A 19 0.644 -3.221 -6.915 1.00 0.00 C ATOM 75 C GLN A 19 -0.220 -3.118 -5.657 1.00 0.00 C ATOM 76 O GLN A 19 -1.437 -2.958 -5.746 1.00 0.00 O ATOM 77 CB GLN A 19 0.912 -4.684 -7.277 1.00 0.00 C ATOM 78 CG GLN A 19 1.777 -5.361 -6.211 1.00 0.00 C ATOM 79 CD GLN A 19 1.797 -6.880 -6.407 1.00 0.00 C ATOM 80 OE1 GLN A 19 1.683 -7.391 -7.508 1.00 0.00 O ATOM 81 NE2 GLN A 19 1.948 -7.566 -5.278 1.00 0.00 N ATOM 0 H GLN A 19 2.699 -3.078 -6.539 1.00 0.00 H new ATOM 0 HA GLN A 19 0.099 -2.769 -7.744 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.033 -5.217 -7.376 1.00 0.00 H new ATOM 0 HB3 GLN A 19 1.411 -4.738 -8.244 1.00 0.00 H new ATOM 0 HG2 GLN A 19 2.794 -4.971 -6.260 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.392 -5.123 -5.219 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.038 -7.073 -4.390 1.00 0.00 H new ATOM 0 HE22 GLN A 19 1.974 -8.585 -5.300 1.00 0.00 H new ATOM 88 N VAL A 20 0.442 -3.215 -4.513 1.00 0.00 N ATOM 89 CA VAL A 20 -0.250 -3.132 -3.239 1.00 0.00 C ATOM 90 C VAL A 20 -0.596 -1.673 -2.943 1.00 0.00 C ATOM 91 O VAL A 20 -1.749 -1.349 -2.657 1.00 0.00 O ATOM 92 CB VAL A 20 0.598 -3.780 -2.140 1.00 0.00 C ATOM 93 CG1 VAL A 20 -0.153 -3.797 -0.808 1.00 0.00 C ATOM 94 CG2 VAL A 20 1.031 -5.191 -2.544 1.00 0.00 C ATOM 0 H VAL A 20 1.451 -3.350 -4.443 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.188 -3.686 -3.278 1.00 0.00 H new ATOM 0 HB VAL A 20 1.497 -3.178 -2.010 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.471 -4.262 -0.045 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.389 -2.775 -0.511 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.076 -4.366 -0.918 1.00 0.00 H new ATOM 0 HG21 VAL A 20 1.632 -5.629 -1.747 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.148 -5.808 -2.714 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.622 -5.142 -3.459 1.00 0.00 H new ATOM 104 N LEU A 21 0.421 -0.828 -3.021 1.00 0.00 N ATOM 105 CA LEU A 21 0.239 0.590 -2.766 1.00 0.00 C ATOM 106 C LEU A 21 -0.943 1.105 -3.589 1.00 0.00 C ATOM 107 O LEU A 21 -1.679 1.985 -3.145 1.00 0.00 O ATOM 108 CB LEU A 21 1.542 1.352 -3.019 1.00 0.00 C ATOM 109 CG LEU A 21 1.513 2.851 -2.711 1.00 0.00 C ATOM 110 CD1 LEU A 21 0.772 3.127 -1.401 1.00 0.00 C ATOM 111 CD2 LEU A 21 2.927 3.436 -2.704 1.00 0.00 C ATOM 0 H LEU A 21 1.375 -1.099 -3.258 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.004 0.759 -1.717 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.330 0.894 -2.421 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.819 1.221 -4.065 1.00 0.00 H new ATOM 0 HG LEU A 21 0.960 3.353 -3.505 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.766 4.199 -1.205 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.254 2.767 -1.480 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.275 2.612 -0.583 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.879 4.502 -2.483 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.525 2.934 -1.943 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.386 3.289 -3.681 1.00 0.00 H new ATOM 122 N LYS A 22 -1.092 0.532 -4.775 1.00 0.00 N ATOM 123 CA LYS A 22 -2.173 0.922 -5.664 1.00 0.00 C ATOM 124 C LYS A 22 -3.515 0.622 -4.992 1.00 0.00 C ATOM 125 O LYS A 22 -4.344 1.515 -4.827 1.00 0.00 O ATOM 126 CB LYS A 22 -2.008 0.255 -7.032 1.00 0.00 C ATOM 127 CG LYS A 22 -1.401 1.225 -8.046 1.00 0.00 C ATOM 128 CD LYS A 22 -1.437 0.638 -9.458 1.00 0.00 C ATOM 129 CE LYS A 22 -0.024 0.366 -9.975 1.00 0.00 C ATOM 130 NZ LYS A 22 0.070 -1.001 -10.536 1.00 0.00 N ATOM 0 H LYS A 22 -0.482 -0.199 -5.141 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.143 1.995 -5.852 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.370 -0.624 -6.937 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.977 -0.092 -7.391 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.949 2.167 -8.026 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.371 1.449 -7.768 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.012 -0.288 -9.456 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.947 1.328 -10.130 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.237 1.098 -10.740 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.695 0.483 -9.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.036 -1.168 -10.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.158 -1.696 -9.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.602 -1.100 -11.324 1.00 0.00 H new ATOM 139 N LEU A 23 -3.685 -0.638 -4.619 1.00 0.00 N ATOM 140 CA LEU A 23 -4.911 -1.066 -3.967 1.00 0.00 C ATOM 141 C LEU A 23 -4.989 -0.437 -2.575 1.00 0.00 C ATOM 142 O LEU A 23 -6.044 0.046 -2.167 1.00 0.00 O ATOM 143 CB LEU A 23 -5.007 -2.594 -3.958 1.00 0.00 C ATOM 144 CG LEU A 23 -3.790 -3.339 -3.410 1.00 0.00 C ATOM 145 CD1 LEU A 23 -3.827 -3.398 -1.881 1.00 0.00 C ATOM 146 CD2 LEU A 23 -3.671 -4.730 -4.034 1.00 0.00 C ATOM 0 H LEU A 23 -2.994 -1.376 -4.756 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.781 -0.718 -4.524 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.879 -2.880 -3.369 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.186 -2.933 -4.978 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.895 -2.784 -3.690 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.950 -3.933 -1.516 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.828 -2.385 -1.478 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.729 -3.918 -1.559 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.797 -5.238 -3.627 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.566 -5.309 -3.806 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.565 -4.636 -5.115 1.00 0.00 H new ATOM 157 N ILE A 24 -3.859 -0.463 -1.883 1.00 0.00 N ATOM 158 CA ILE A 24 -3.788 0.099 -0.546 1.00 0.00 C ATOM 159 C ILE A 24 -4.386 1.507 -0.556 1.00 0.00 C ATOM 160 O ILE A 24 -4.894 1.977 0.461 1.00 0.00 O ATOM 161 CB ILE A 24 -2.353 0.045 -0.018 1.00 0.00 C ATOM 162 CG1 ILE A 24 -2.304 -0.585 1.376 1.00 0.00 C ATOM 163 CG2 ILE A 24 -1.706 1.431 -0.044 1.00 0.00 C ATOM 164 CD1 ILE A 24 -0.883 -1.027 1.729 1.00 0.00 C ATOM 0 H ILE A 24 -2.986 -0.865 -2.224 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.382 -0.495 0.148 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.770 -0.595 -0.681 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.660 0.132 2.116 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.976 -1.443 1.415 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.687 1.364 0.336 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.687 1.805 -1.068 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.282 2.113 0.581 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -0.877 -1.471 2.724 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.539 -1.762 1.001 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -0.219 -0.163 1.713 1.00 0.00 H new ATOM 175 N ASP A 25 -4.306 2.141 -1.716 1.00 0.00 N ATOM 176 CA ASP A 25 -4.832 3.486 -1.871 1.00 0.00 C ATOM 177 C ASP A 25 -6.360 3.425 -1.945 1.00 0.00 C ATOM 178 O ASP A 25 -7.048 4.203 -1.287 1.00 0.00 O ATOM 179 CB ASP A 25 -4.322 4.132 -3.160 1.00 0.00 C ATOM 180 CG ASP A 25 -2.804 4.301 -3.242 1.00 0.00 C ATOM 181 OD1 ASP A 25 -2.242 4.499 -4.329 1.00 0.00 O ATOM 182 OD2 ASP A 25 -2.184 4.220 -2.113 1.00 0.00 O ATOM 0 H ASP A 25 -3.885 1.748 -2.558 1.00 0.00 H new ATOM 0 HA ASP A 25 -4.503 4.078 -1.017 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.651 3.529 -4.006 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.788 5.112 -3.267 1.00 0.00 H new ATOM 187 N GLU A 26 -6.844 2.493 -2.754 1.00 0.00 N ATOM 188 CA GLU A 26 -8.278 2.321 -2.922 1.00 0.00 C ATOM 189 C GLU A 26 -8.929 1.957 -1.586 1.00 0.00 C ATOM 190 O GLU A 26 -9.869 2.620 -1.150 1.00 0.00 O ATOM 191 CB GLU A 26 -8.580 1.263 -3.986 1.00 0.00 C ATOM 192 CG GLU A 26 -8.683 1.896 -5.374 1.00 0.00 C ATOM 193 CD GLU A 26 -7.357 1.773 -6.131 1.00 0.00 C ATOM 194 OE1 GLU A 26 -6.750 2.794 -6.487 1.00 0.00 O ATOM 195 OE2 GLU A 26 -6.963 0.564 -6.346 1.00 0.00 O ATOM 0 H GLU A 26 -6.270 1.850 -3.299 1.00 0.00 H new ATOM 0 HA GLU A 26 -8.701 3.265 -3.264 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -7.795 0.506 -3.985 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -9.513 0.755 -3.744 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -9.477 1.410 -5.942 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -8.956 2.947 -5.279 1.00 0.00 H new ATOM 201 N GLY A 27 -8.403 0.907 -0.974 1.00 0.00 N ATOM 202 CA GLY A 27 -8.923 0.448 0.303 1.00 0.00 C ATOM 203 C GLY A 27 -8.782 -1.069 0.438 1.00 0.00 C ATOM 204 O GLY A 27 -9.483 -1.823 -0.235 1.00 0.00 O ATOM 0 H GLY A 27 -7.622 0.361 -1.338 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.389 0.940 1.116 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -9.972 0.729 0.395 1.00 0.00 H new ATOM 208 N TYR A 28 -7.875 -1.472 1.315 1.00 0.00 N ATOM 209 CA TYR A 28 -7.634 -2.885 1.547 1.00 0.00 C ATOM 210 C TYR A 28 -6.849 -3.103 2.842 1.00 0.00 C ATOM 211 O TYR A 28 -5.686 -3.503 2.809 1.00 0.00 O ATOM 212 CB TYR A 28 -6.791 -3.370 0.366 1.00 0.00 C ATOM 213 CG TYR A 28 -7.595 -3.627 -0.910 1.00 0.00 C ATOM 214 CD1 TYR A 28 -8.183 -4.857 -1.120 1.00 0.00 C ATOM 215 CD2 TYR A 28 -7.732 -2.627 -1.852 1.00 0.00 C ATOM 216 CE1 TYR A 28 -8.939 -5.099 -2.320 1.00 0.00 C ATOM 217 CE2 TYR A 28 -8.490 -2.869 -3.052 1.00 0.00 C ATOM 218 CZ TYR A 28 -9.055 -4.092 -3.227 1.00 0.00 C ATOM 219 OH TYR A 28 -9.772 -4.320 -4.362 1.00 0.00 O ATOM 0 H TYR A 28 -7.298 -0.844 1.874 1.00 0.00 H new ATOM 0 HA TYR A 28 -8.577 -3.424 1.637 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -6.021 -2.629 0.154 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -6.279 -4.289 0.652 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.076 -5.639 -0.383 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -7.271 -1.664 -1.689 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -9.404 -6.058 -2.496 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -8.607 -2.095 -3.796 1.00 0.00 H new ATOM 0 HH TYR A 28 -9.771 -3.512 -4.917 1.00 0.00 H new ATOM 228 N THR A 29 -7.517 -2.830 3.954 1.00 0.00 N ATOM 229 CA THR A 29 -6.895 -2.992 5.257 1.00 0.00 C ATOM 230 C THR A 29 -5.677 -3.912 5.158 1.00 0.00 C ATOM 231 O THR A 29 -4.553 -3.443 4.989 1.00 0.00 O ATOM 232 CB THR A 29 -7.962 -3.499 6.230 1.00 0.00 C ATOM 233 OG1 THR A 29 -8.575 -4.583 5.539 1.00 0.00 O ATOM 234 CG2 THR A 29 -9.100 -2.494 6.428 1.00 0.00 C ATOM 0 H THR A 29 -8.481 -2.498 3.979 1.00 0.00 H new ATOM 0 HA THR A 29 -6.515 -2.043 5.634 1.00 0.00 H new ATOM 0 HB THR A 29 -7.500 -3.719 7.192 1.00 0.00 H new ATOM 0 HG1 THR A 29 -9.279 -4.972 6.099 1.00 0.00 H new ATOM 0 HG21 THR A 29 -9.829 -2.903 7.127 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.698 -1.563 6.827 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.584 -2.299 5.471 1.00 0.00 H new ATOM 242 N ASN A 30 -5.942 -5.206 5.270 1.00 0.00 N ATOM 243 CA ASN A 30 -4.881 -6.195 5.195 1.00 0.00 C ATOM 244 C ASN A 30 -5.442 -7.492 4.608 1.00 0.00 C ATOM 245 O ASN A 30 -4.878 -8.043 3.662 1.00 0.00 O ATOM 246 CB ASN A 30 -4.322 -6.508 6.584 1.00 0.00 C ATOM 247 CG ASN A 30 -3.091 -5.649 6.885 1.00 0.00 C ATOM 248 OD1 ASN A 30 -3.135 -4.705 7.657 1.00 0.00 O ATOM 249 ND2 ASN A 30 -1.994 -6.028 6.237 1.00 0.00 N ATOM 0 H ASN A 30 -6.876 -5.591 5.412 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.085 -5.791 4.569 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -5.089 -6.328 7.338 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.057 -7.564 6.644 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.120 -5.519 6.372 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.026 -6.828 5.605 1.00 0.00 H new ATOM 255 N HIS A 31 -6.543 -7.942 5.192 1.00 0.00 N ATOM 256 CA HIS A 31 -7.183 -9.165 4.737 1.00 0.00 C ATOM 257 C HIS A 31 -7.587 -9.017 3.269 1.00 0.00 C ATOM 258 O HIS A 31 -7.733 -10.012 2.559 1.00 0.00 O ATOM 259 CB HIS A 31 -8.362 -9.527 5.643 1.00 0.00 C ATOM 260 CG HIS A 31 -8.933 -10.902 5.386 1.00 0.00 C ATOM 261 ND1 HIS A 31 -8.172 -12.055 5.455 1.00 0.00 N ATOM 262 CD2 HIS A 31 -10.199 -11.294 5.061 1.00 0.00 C ATOM 263 CE1 HIS A 31 -8.954 -13.090 5.181 1.00 0.00 C ATOM 264 NE2 HIS A 31 -10.209 -12.616 4.936 1.00 0.00 N ATOM 0 H HIS A 31 -7.008 -7.482 5.975 1.00 0.00 H new ATOM 0 HA HIS A 31 -6.480 -9.995 4.802 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.040 -9.467 6.683 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -9.151 -8.786 5.510 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -11.048 -10.640 4.928 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -8.650 -14.126 5.156 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -11.022 -13.184 4.696 1.00 0.00 H new ATOM 271 N GLY A 32 -7.757 -7.770 2.857 1.00 0.00 N ATOM 272 CA GLY A 32 -8.141 -7.480 1.487 1.00 0.00 C ATOM 273 C GLY A 32 -6.981 -7.746 0.525 1.00 0.00 C ATOM 274 O GLY A 32 -7.153 -8.423 -0.487 1.00 0.00 O ATOM 0 H GLY A 32 -7.636 -6.948 3.449 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.998 -8.093 1.208 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.454 -6.439 1.406 1.00 0.00 H new ATOM 278 N ILE A 33 -5.826 -7.198 0.875 1.00 0.00 N ATOM 279 CA ILE A 33 -4.639 -7.368 0.055 1.00 0.00 C ATOM 280 C ILE A 33 -4.336 -8.859 -0.095 1.00 0.00 C ATOM 281 O ILE A 33 -3.801 -9.290 -1.115 1.00 0.00 O ATOM 282 CB ILE A 33 -3.474 -6.559 0.626 1.00 0.00 C ATOM 283 CG1 ILE A 33 -3.892 -5.111 0.899 1.00 0.00 C ATOM 284 CG2 ILE A 33 -2.250 -6.637 -0.290 1.00 0.00 C ATOM 285 CD1 ILE A 33 -2.669 -4.216 1.103 1.00 0.00 C ATOM 0 H ILE A 33 -5.687 -6.636 1.715 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.810 -6.975 -0.947 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.191 -6.999 1.582 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.486 -4.737 0.065 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.527 -5.073 1.784 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.436 -6.053 0.140 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.937 -7.676 -0.391 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.504 -6.237 -1.272 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.994 -3.194 1.295 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.091 -4.578 1.953 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.049 -4.237 0.207 1.00 0.00 H new ATOM 296 N SER A 34 -4.692 -9.609 0.939 1.00 0.00 N ATOM 297 CA SER A 34 -4.465 -11.044 0.936 1.00 0.00 C ATOM 298 C SER A 34 -5.380 -11.717 -0.090 1.00 0.00 C ATOM 299 O SER A 34 -4.967 -12.650 -0.778 1.00 0.00 O ATOM 300 CB SER A 34 -4.696 -11.641 2.325 1.00 0.00 C ATOM 301 OG SER A 34 -5.865 -12.455 2.369 1.00 0.00 O ATOM 0 H SER A 34 -5.136 -9.249 1.784 1.00 0.00 H new ATOM 0 HA SER A 34 -3.426 -11.225 0.661 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.829 -12.236 2.613 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.787 -10.836 3.055 1.00 0.00 H new ATOM 0 HG SER A 34 -6.660 -11.884 2.420 1.00 0.00 H new ATOM 306 N GLU A 35 -6.604 -11.216 -0.162 1.00 0.00 N ATOM 307 CA GLU A 35 -7.581 -11.758 -1.090 1.00 0.00 C ATOM 308 C GLU A 35 -7.438 -11.087 -2.460 1.00 0.00 C ATOM 309 O GLU A 35 -8.042 -11.529 -3.437 1.00 0.00 O ATOM 310 CB GLU A 35 -9.003 -11.597 -0.548 1.00 0.00 C ATOM 311 CG GLU A 35 -9.517 -12.914 0.038 1.00 0.00 C ATOM 312 CD GLU A 35 -10.690 -13.458 -0.780 1.00 0.00 C ATOM 313 OE1 GLU A 35 -10.528 -14.442 -1.516 1.00 0.00 O ATOM 314 OE2 GLU A 35 -11.800 -12.818 -0.632 1.00 0.00 O ATOM 0 H GLU A 35 -6.942 -10.440 0.408 1.00 0.00 H new ATOM 0 HA GLU A 35 -7.391 -12.825 -1.205 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.019 -10.823 0.219 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.666 -11.267 -1.348 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -8.711 -13.647 0.056 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -9.830 -12.759 1.071 1.00 0.00 H new ATOM 320 N LYS A 36 -6.635 -10.033 -2.485 1.00 0.00 N ATOM 321 CA LYS A 36 -6.406 -9.299 -3.717 1.00 0.00 C ATOM 322 C LYS A 36 -5.195 -9.891 -4.441 1.00 0.00 C ATOM 323 O LYS A 36 -5.312 -10.365 -5.570 1.00 0.00 O ATOM 324 CB LYS A 36 -6.280 -7.800 -3.434 1.00 0.00 C ATOM 325 CG LYS A 36 -5.926 -7.028 -4.706 1.00 0.00 C ATOM 326 CD LYS A 36 -6.859 -5.831 -4.898 1.00 0.00 C ATOM 327 CE LYS A 36 -7.928 -6.132 -5.951 1.00 0.00 C ATOM 328 NZ LYS A 36 -7.746 -5.262 -7.135 1.00 0.00 N ATOM 0 H LYS A 36 -6.136 -9.671 -1.673 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.261 -9.403 -4.385 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.218 -7.424 -3.026 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.513 -7.633 -2.678 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -4.893 -6.684 -4.651 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.996 -7.690 -5.569 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.337 -5.582 -3.950 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.280 -4.959 -5.202 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -7.870 -7.179 -6.249 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.920 -5.976 -5.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.479 -5.478 -7.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.824 -4.265 -6.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.807 -5.431 -7.549 1.00 0.00 H new ATOM 337 N LEU A 37 -4.058 -9.844 -3.762 1.00 0.00 N ATOM 338 CA LEU A 37 -2.826 -10.371 -4.325 1.00 0.00 C ATOM 339 C LEU A 37 -2.726 -11.866 -4.013 1.00 0.00 C ATOM 340 O LEU A 37 -2.424 -12.667 -4.895 1.00 0.00 O ATOM 341 CB LEU A 37 -1.626 -9.558 -3.840 1.00 0.00 C ATOM 342 CG LEU A 37 -1.866 -8.061 -3.635 1.00 0.00 C ATOM 343 CD1 LEU A 37 -0.770 -7.443 -2.764 1.00 0.00 C ATOM 344 CD2 LEU A 37 -2.006 -7.339 -4.977 1.00 0.00 C ATOM 0 H LEU A 37 -3.964 -9.449 -2.826 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.829 -10.273 -5.411 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.282 -9.983 -2.897 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.816 -9.680 -4.559 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.809 -7.937 -3.102 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.965 -6.378 -2.634 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.761 -7.932 -1.790 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.198 -7.578 -3.247 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.176 -6.277 -4.803 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.093 -7.470 -5.558 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.849 -7.756 -5.528 1.00 0.00 H new ATOM 355 N HIS A 38 -2.982 -12.193 -2.755 1.00 0.00 N ATOM 356 CA HIS A 38 -2.925 -13.576 -2.316 1.00 0.00 C ATOM 357 C HIS A 38 -2.599 -13.627 -0.822 1.00 0.00 C ATOM 358 O HIS A 38 -1.841 -12.799 -0.319 1.00 0.00 O ATOM 359 CB HIS A 38 -1.935 -14.375 -3.165 1.00 0.00 C ATOM 360 CG HIS A 38 -1.353 -15.578 -2.463 1.00 0.00 C ATOM 361 ND1 HIS A 38 -1.966 -16.820 -2.471 1.00 0.00 N ATOM 362 CD2 HIS A 38 -0.211 -15.719 -1.732 1.00 0.00 C ATOM 363 CE1 HIS A 38 -1.217 -17.660 -1.772 1.00 0.00 C ATOM 364 NE2 HIS A 38 -0.130 -16.976 -1.314 1.00 0.00 N ATOM 0 H HIS A 38 -3.229 -11.524 -2.026 1.00 0.00 H new ATOM 0 HA HIS A 38 -3.898 -14.046 -2.457 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.437 -14.706 -4.074 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -1.121 -13.717 -3.471 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.507 -14.939 -1.527 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.430 -18.704 -1.596 1.00 0.00 H new ATOM 0 HE2 HIS A 38 0.621 -17.366 -0.744 1.00 0.00 H new ATOM 371 N ILE A 39 -3.189 -14.606 -0.154 1.00 0.00 N ATOM 372 CA ILE A 39 -2.971 -14.777 1.275 1.00 0.00 C ATOM 373 C ILE A 39 -1.499 -14.511 1.595 1.00 0.00 C ATOM 374 O ILE A 39 -0.634 -15.323 1.275 1.00 0.00 O ATOM 375 CB ILE A 39 -3.462 -16.151 1.731 1.00 0.00 C ATOM 376 CG1 ILE A 39 -4.968 -16.299 1.501 1.00 0.00 C ATOM 377 CG2 ILE A 39 -3.076 -16.415 3.188 1.00 0.00 C ATOM 378 CD1 ILE A 39 -5.252 -17.159 0.267 1.00 0.00 C ATOM 0 H ILE A 39 -3.818 -15.290 -0.574 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.557 -14.053 1.841 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.967 -16.910 1.124 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.431 -16.751 2.378 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -5.419 -15.315 1.374 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.437 -17.399 3.488 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.991 -16.380 3.289 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.524 -15.654 3.827 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.329 -17.248 0.126 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -4.808 -16.692 -0.612 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.821 -18.150 0.407 1.00 0.00 H new ATOM 389 N SER A 40 -1.261 -13.370 2.225 1.00 0.00 N ATOM 390 CA SER A 40 0.092 -12.987 2.594 1.00 0.00 C ATOM 391 C SER A 40 0.063 -11.716 3.447 1.00 0.00 C ATOM 392 O SER A 40 0.894 -10.827 3.271 1.00 0.00 O ATOM 393 CB SER A 40 0.962 -12.774 1.354 1.00 0.00 C ATOM 394 OG SER A 40 2.151 -13.555 1.396 1.00 0.00 O ATOM 0 H SER A 40 -1.982 -12.698 2.489 1.00 0.00 H new ATOM 0 HA SER A 40 0.529 -13.798 3.177 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.391 -13.031 0.462 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.224 -11.719 1.272 1.00 0.00 H new ATOM 0 HG SER A 40 2.678 -13.392 0.586 1.00 0.00 H new ATOM 399 N ILE A 41 -0.904 -11.673 4.352 1.00 0.00 N ATOM 400 CA ILE A 41 -1.053 -10.526 5.232 1.00 0.00 C ATOM 401 C ILE A 41 0.307 -10.174 5.838 1.00 0.00 C ATOM 402 O ILE A 41 0.638 -8.998 5.985 1.00 0.00 O ATOM 403 CB ILE A 41 -2.141 -10.790 6.276 1.00 0.00 C ATOM 404 CG1 ILE A 41 -3.514 -10.923 5.615 1.00 0.00 C ATOM 405 CG2 ILE A 41 -2.131 -9.713 7.363 1.00 0.00 C ATOM 406 CD1 ILE A 41 -4.634 -10.620 6.612 1.00 0.00 C ATOM 0 H ILE A 41 -1.591 -12.413 4.495 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.387 -9.655 4.669 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.924 -11.741 6.762 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -3.582 -10.240 4.768 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -3.636 -11.932 5.221 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.913 -9.924 8.092 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.162 -9.709 7.862 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.311 -8.738 6.911 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -5.600 -10.722 6.117 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.578 -11.320 7.446 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -4.523 -9.602 6.985 1.00 0.00 H new ATOM 417 N LYS A 42 1.059 -11.213 6.170 1.00 0.00 N ATOM 418 CA LYS A 42 2.375 -11.027 6.757 1.00 0.00 C ATOM 419 C LYS A 42 3.285 -10.328 5.744 1.00 0.00 C ATOM 420 O LYS A 42 4.056 -9.441 6.107 1.00 0.00 O ATOM 421 CB LYS A 42 2.928 -12.361 7.263 1.00 0.00 C ATOM 422 CG LYS A 42 2.663 -12.531 8.761 1.00 0.00 C ATOM 423 CD LYS A 42 1.306 -13.195 9.005 1.00 0.00 C ATOM 424 CE LYS A 42 0.404 -12.298 9.856 1.00 0.00 C ATOM 425 NZ LYS A 42 -0.054 -13.022 11.063 1.00 0.00 N ATOM 0 H LYS A 42 0.782 -12.187 6.044 1.00 0.00 H new ATOM 0 HA LYS A 42 2.315 -10.380 7.632 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.468 -13.182 6.713 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.000 -12.411 7.072 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.453 -13.135 9.208 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.689 -11.558 9.252 1.00 0.00 H new ATOM 0 HD2 LYS A 42 0.822 -13.404 8.051 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.450 -14.152 9.506 1.00 0.00 H new ATOM 0 HE2 LYS A 42 0.946 -11.399 10.148 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -0.456 -11.976 9.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -0.665 -12.400 11.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -0.589 -13.867 10.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 0.770 -13.308 11.630 1.00 0.00 H new ATOM 434 N THR A 43 3.164 -10.755 4.496 1.00 0.00 N ATOM 435 CA THR A 43 3.966 -10.182 3.429 1.00 0.00 C ATOM 436 C THR A 43 3.743 -8.671 3.347 1.00 0.00 C ATOM 437 O THR A 43 4.696 -7.904 3.206 1.00 0.00 O ATOM 438 CB THR A 43 3.625 -10.918 2.133 1.00 0.00 C ATOM 439 OG1 THR A 43 4.889 -11.350 1.634 1.00 0.00 O ATOM 440 CG2 THR A 43 3.098 -9.977 1.046 1.00 0.00 C ATOM 0 H THR A 43 2.523 -11.491 4.200 1.00 0.00 H new ATOM 0 HA THR A 43 5.031 -10.312 3.622 1.00 0.00 H new ATOM 0 HB THR A 43 2.882 -11.688 2.339 1.00 0.00 H new ATOM 0 HG1 THR A 43 4.760 -11.839 0.794 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.871 -10.550 0.147 1.00 0.00 H new ATOM 0 HG22 THR A 43 2.193 -9.483 1.400 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.854 -9.226 0.816 1.00 0.00 H new ATOM 448 N VAL A 44 2.478 -8.286 3.437 1.00 0.00 N ATOM 449 CA VAL A 44 2.117 -6.879 3.375 1.00 0.00 C ATOM 450 C VAL A 44 2.886 -6.112 4.451 1.00 0.00 C ATOM 451 O VAL A 44 3.319 -4.983 4.223 1.00 0.00 O ATOM 452 CB VAL A 44 0.600 -6.723 3.499 1.00 0.00 C ATOM 453 CG1 VAL A 44 0.212 -5.255 3.687 1.00 0.00 C ATOM 454 CG2 VAL A 44 -0.115 -7.328 2.289 1.00 0.00 C ATOM 0 H VAL A 44 1.690 -8.924 3.552 1.00 0.00 H new ATOM 0 HA VAL A 44 2.397 -6.455 2.411 1.00 0.00 H new ATOM 0 HB VAL A 44 0.280 -7.270 4.386 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -0.872 -5.173 3.772 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.678 -4.869 4.594 1.00 0.00 H new ATOM 0 HG13 VAL A 44 0.553 -4.676 2.829 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -1.192 -7.203 2.403 1.00 0.00 H new ATOM 0 HG22 VAL A 44 0.215 -6.823 1.381 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.122 -8.390 2.220 1.00 0.00 H new ATOM 464 N GLU A 45 3.034 -6.754 5.601 1.00 0.00 N ATOM 465 CA GLU A 45 3.744 -6.145 6.713 1.00 0.00 C ATOM 466 C GLU A 45 5.145 -5.710 6.273 1.00 0.00 C ATOM 467 O GLU A 45 5.544 -4.569 6.502 1.00 0.00 O ATOM 468 CB GLU A 45 3.815 -7.099 7.906 1.00 0.00 C ATOM 469 CG GLU A 45 3.709 -6.334 9.227 1.00 0.00 C ATOM 470 CD GLU A 45 5.044 -6.343 9.974 1.00 0.00 C ATOM 471 OE1 GLU A 45 5.841 -7.279 9.809 1.00 0.00 O ATOM 472 OE2 GLU A 45 5.243 -5.331 10.749 1.00 0.00 O ATOM 0 H GLU A 45 2.674 -7.690 5.787 1.00 0.00 H new ATOM 0 HA GLU A 45 3.193 -5.260 7.031 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.010 -7.830 7.840 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.753 -7.654 7.877 1.00 0.00 H new ATOM 0 HG2 GLU A 45 3.404 -5.306 9.033 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.936 -6.783 9.851 1.00 0.00 H new ATOM 478 N THR A 46 5.851 -6.643 5.651 1.00 0.00 N ATOM 479 CA THR A 46 7.197 -6.370 5.178 1.00 0.00 C ATOM 480 C THR A 46 7.157 -5.465 3.946 1.00 0.00 C ATOM 481 O THR A 46 7.945 -4.527 3.834 1.00 0.00 O ATOM 482 CB THR A 46 7.889 -7.711 4.925 1.00 0.00 C ATOM 483 OG1 THR A 46 7.936 -8.326 6.209 1.00 0.00 O ATOM 484 CG2 THR A 46 9.361 -7.546 4.537 1.00 0.00 C ATOM 0 H THR A 46 5.516 -7.588 5.464 1.00 0.00 H new ATOM 0 HA THR A 46 7.775 -5.824 5.924 1.00 0.00 H new ATOM 0 HB THR A 46 7.363 -8.247 4.135 1.00 0.00 H new ATOM 0 HG1 THR A 46 8.368 -9.202 6.136 1.00 0.00 H new ATOM 0 HG21 THR A 46 9.805 -8.527 4.369 1.00 0.00 H new ATOM 0 HG22 THR A 46 9.433 -6.954 3.625 1.00 0.00 H new ATOM 0 HG23 THR A 46 9.895 -7.039 5.341 1.00 0.00 H new ATOM 492 N HIS A 47 6.230 -5.778 3.051 1.00 0.00 N ATOM 493 CA HIS A 47 6.077 -5.003 1.832 1.00 0.00 C ATOM 494 C HIS A 47 5.927 -3.521 2.180 1.00 0.00 C ATOM 495 O HIS A 47 6.528 -2.664 1.533 1.00 0.00 O ATOM 496 CB HIS A 47 4.912 -5.535 0.994 1.00 0.00 C ATOM 497 CG HIS A 47 3.772 -4.558 0.838 1.00 0.00 C ATOM 498 ND1 HIS A 47 2.976 -4.157 1.897 1.00 0.00 N ATOM 499 CD2 HIS A 47 3.301 -3.905 -0.264 1.00 0.00 C ATOM 500 CE1 HIS A 47 2.072 -3.304 1.442 1.00 0.00 C ATOM 501 NE2 HIS A 47 2.275 -3.148 0.103 1.00 0.00 N ATOM 0 H HIS A 47 5.578 -6.557 3.146 1.00 0.00 H new ATOM 0 HA HIS A 47 6.971 -5.107 1.217 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.283 -5.806 0.005 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.534 -6.448 1.454 1.00 0.00 H new ATOM 0 HD1 HIS A 47 3.070 -4.466 2.864 1.00 0.00 H new ATOM 0 HD2 HIS A 47 3.697 -3.990 -1.265 1.00 0.00 H new ATOM 0 HE1 HIS A 47 1.307 -2.817 2.029 1.00 0.00 H new ATOM 508 N ARG A 48 5.124 -3.262 3.202 1.00 0.00 N ATOM 509 CA ARG A 48 4.889 -1.899 3.643 1.00 0.00 C ATOM 510 C ARG A 48 6.209 -1.238 4.048 1.00 0.00 C ATOM 511 O ARG A 48 6.493 -0.112 3.641 1.00 0.00 O ATOM 512 CB ARG A 48 3.924 -1.863 4.829 1.00 0.00 C ATOM 513 CG ARG A 48 4.014 -0.527 5.568 1.00 0.00 C ATOM 514 CD ARG A 48 4.835 -0.665 6.852 1.00 0.00 C ATOM 515 NE ARG A 48 4.060 -1.408 7.872 1.00 0.00 N ATOM 516 CZ ARG A 48 4.542 -1.755 9.084 1.00 0.00 C ATOM 517 NH1 ARG A 48 5.804 -1.429 9.439 1.00 0.00 N ATOM 518 NH2 ARG A 48 3.762 -2.418 9.917 1.00 0.00 N ATOM 0 H ARG A 48 4.628 -3.975 3.737 1.00 0.00 H new ATOM 0 HA ARG A 48 4.445 -1.353 2.811 1.00 0.00 H new ATOM 0 HB2 ARG A 48 2.904 -2.020 4.478 1.00 0.00 H new ATOM 0 HB3 ARG A 48 4.154 -2.678 5.515 1.00 0.00 H new ATOM 0 HG2 ARG A 48 4.469 0.221 4.920 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.012 -0.172 5.809 1.00 0.00 H new ATOM 0 HD2 ARG A 48 5.769 -1.187 6.642 1.00 0.00 H new ATOM 0 HD3 ARG A 48 5.099 0.322 7.232 1.00 0.00 H new ATOM 0 HE ARG A 48 3.102 -1.674 7.644 1.00 0.00 H new ATOM 0 HH11 ARG A 48 6.400 -0.917 8.789 1.00 0.00 H new ATOM 0 HH12 ARG A 48 6.160 -1.695 10.357 1.00 0.00 H new ATOM 0 HH21 ARG A 48 2.810 -2.661 9.641 1.00 0.00 H new ATOM 0 HH22 ARG A 48 4.111 -2.688 10.837 1.00 0.00 H new ATOM 528 N MET A 49 6.978 -1.965 4.845 1.00 0.00 N ATOM 529 CA MET A 49 8.260 -1.462 5.309 1.00 0.00 C ATOM 530 C MET A 49 9.057 -0.845 4.158 1.00 0.00 C ATOM 531 O MET A 49 9.732 0.168 4.338 1.00 0.00 O ATOM 532 CB MET A 49 9.063 -2.607 5.928 1.00 0.00 C ATOM 533 CG MET A 49 9.598 -2.218 7.309 1.00 0.00 C ATOM 534 SD MET A 49 10.250 -3.658 8.138 1.00 0.00 S ATOM 535 CE MET A 49 10.601 -2.958 9.743 1.00 0.00 C ATOM 0 H MET A 49 6.738 -2.898 5.181 1.00 0.00 H new ATOM 0 HA MET A 49 8.077 -0.689 6.055 1.00 0.00 H new ATOM 0 HB2 MET A 49 8.433 -3.493 6.014 1.00 0.00 H new ATOM 0 HB3 MET A 49 9.894 -2.869 5.273 1.00 0.00 H new ATOM 0 HG2 MET A 49 10.377 -1.463 7.207 1.00 0.00 H new ATOM 0 HG3 MET A 49 8.801 -1.775 7.905 1.00 0.00 H new ATOM 0 HE1 MET A 49 11.018 -3.728 10.392 1.00 0.00 H new ATOM 0 HE2 MET A 49 11.319 -2.145 9.636 1.00 0.00 H new ATOM 0 HE3 MET A 49 9.680 -2.573 10.181 1.00 0.00 H new ATOM 543 N ASN A 50 8.952 -1.480 3.000 1.00 0.00 N ATOM 544 CA ASN A 50 9.654 -1.006 1.820 1.00 0.00 C ATOM 545 C ASN A 50 9.077 0.346 1.397 1.00 0.00 C ATOM 546 O ASN A 50 9.822 1.267 1.063 1.00 0.00 O ATOM 547 CB ASN A 50 9.486 -1.979 0.650 1.00 0.00 C ATOM 548 CG ASN A 50 10.421 -3.180 0.797 1.00 0.00 C ATOM 549 OD1 ASN A 50 11.540 -3.075 1.273 1.00 0.00 O ATOM 550 ND2 ASN A 50 9.904 -4.326 0.362 1.00 0.00 N ATOM 0 H ASN A 50 8.391 -2.319 2.854 1.00 0.00 H new ATOM 0 HA ASN A 50 10.712 -0.921 2.069 1.00 0.00 H new ATOM 0 HB2 ASN A 50 8.452 -2.322 0.603 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.694 -1.464 -0.288 1.00 0.00 H new ATOM 0 HD21 ASN A 50 10.451 -5.185 0.416 1.00 0.00 H new ATOM 0 HD22 ASN A 50 8.961 -4.345 -0.026 1.00 0.00 H new ATOM 556 N MET A 51 7.755 0.424 1.424 1.00 0.00 N ATOM 557 CA MET A 51 7.068 1.648 1.049 1.00 0.00 C ATOM 558 C MET A 51 7.475 2.807 1.961 1.00 0.00 C ATOM 559 O MET A 51 7.534 3.955 1.524 1.00 0.00 O ATOM 560 CB MET A 51 5.557 1.434 1.138 1.00 0.00 C ATOM 561 CG MET A 51 5.020 0.775 -0.135 1.00 0.00 C ATOM 562 SD MET A 51 4.356 -0.838 0.247 1.00 0.00 S ATOM 563 CE MET A 51 2.884 -0.362 1.140 1.00 0.00 C ATOM 0 H MET A 51 7.140 -0.342 1.700 1.00 0.00 H new ATOM 0 HA MET A 51 7.348 1.900 0.026 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.325 0.810 2.001 1.00 0.00 H new ATOM 0 HB3 MET A 51 5.059 2.391 1.294 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.246 1.400 -0.579 1.00 0.00 H new ATOM 0 HG3 MET A 51 5.818 0.684 -0.872 1.00 0.00 H new ATOM 0 HE1 MET A 51 2.809 -0.948 2.056 1.00 0.00 H new ATOM 0 HE2 MET A 51 2.937 0.698 1.390 1.00 0.00 H new ATOM 0 HE3 MET A 51 2.007 -0.545 0.519 1.00 0.00 H new ATOM 571 N MET A 52 7.745 2.465 3.213 1.00 0.00 N ATOM 572 CA MET A 52 8.144 3.463 4.191 1.00 0.00 C ATOM 573 C MET A 52 9.554 3.983 3.899 1.00 0.00 C ATOM 574 O MET A 52 9.870 5.132 4.205 1.00 0.00 O ATOM 575 CB MET A 52 8.107 2.849 5.591 1.00 0.00 C ATOM 576 CG MET A 52 6.745 2.211 5.875 1.00 0.00 C ATOM 577 SD MET A 52 5.440 3.370 5.506 1.00 0.00 S ATOM 578 CE MET A 52 4.901 2.740 3.924 1.00 0.00 C ATOM 0 H MET A 52 7.695 1.512 3.572 1.00 0.00 H new ATOM 0 HA MET A 52 7.448 4.300 4.133 1.00 0.00 H new ATOM 0 HB2 MET A 52 8.891 2.097 5.683 1.00 0.00 H new ATOM 0 HB3 MET A 52 8.314 3.618 6.335 1.00 0.00 H new ATOM 0 HG2 MET A 52 6.624 1.310 5.273 1.00 0.00 H new ATOM 0 HG3 MET A 52 6.688 1.907 6.920 1.00 0.00 H new ATOM 0 HE1 MET A 52 5.105 3.479 3.149 1.00 0.00 H new ATOM 0 HE2 MET A 52 5.438 1.819 3.697 1.00 0.00 H new ATOM 0 HE3 MET A 52 3.831 2.537 3.959 1.00 0.00 H new ATOM 586 N ARG A 53 10.362 3.113 3.313 1.00 0.00 N ATOM 587 CA ARG A 53 11.730 3.471 2.976 1.00 0.00 C ATOM 588 C ARG A 53 11.781 4.138 1.601 1.00 0.00 C ATOM 589 O ARG A 53 12.701 4.902 1.311 1.00 0.00 O ATOM 590 CB ARG A 53 12.636 2.238 2.971 1.00 0.00 C ATOM 591 CG ARG A 53 13.378 2.097 4.301 1.00 0.00 C ATOM 592 CD ARG A 53 13.317 0.657 4.813 1.00 0.00 C ATOM 593 NE ARG A 53 14.686 0.103 4.928 1.00 0.00 N ATOM 594 CZ ARG A 53 14.960 -1.162 5.308 1.00 0.00 C ATOM 595 NH1 ARG A 53 13.963 -2.017 5.615 1.00 0.00 N ATOM 596 NH2 ARG A 53 16.220 -1.552 5.374 1.00 0.00 N ATOM 0 H ARG A 53 10.096 2.161 3.063 1.00 0.00 H new ATOM 0 HA ARG A 53 12.087 4.168 3.735 1.00 0.00 H new ATOM 0 HB2 ARG A 53 12.039 1.345 2.787 1.00 0.00 H new ATOM 0 HB3 ARG A 53 13.355 2.314 2.156 1.00 0.00 H new ATOM 0 HG2 ARG A 53 14.418 2.398 4.175 1.00 0.00 H new ATOM 0 HG3 ARG A 53 12.939 2.768 5.039 1.00 0.00 H new ATOM 0 HD2 ARG A 53 12.821 0.628 5.783 1.00 0.00 H new ATOM 0 HD3 ARG A 53 12.724 0.045 4.133 1.00 0.00 H new ATOM 0 HE ARG A 53 15.470 0.716 4.706 1.00 0.00 H new ATOM 0 HH11 ARG A 53 12.992 -1.709 5.561 1.00 0.00 H new ATOM 0 HH12 ARG A 53 14.180 -2.972 5.901 1.00 0.00 H new ATOM 0 HH21 ARG A 53 16.969 -0.900 5.139 1.00 0.00 H new ATOM 0 HH22 ARG A 53 16.445 -2.505 5.660 1.00 0.00 H new ATOM 606 N LYS A 54 10.781 3.827 0.789 1.00 0.00 N ATOM 607 CA LYS A 54 10.701 4.387 -0.550 1.00 0.00 C ATOM 608 C LYS A 54 10.010 5.750 -0.485 1.00 0.00 C ATOM 609 O LYS A 54 10.566 6.752 -0.938 1.00 0.00 O ATOM 610 CB LYS A 54 10.025 3.400 -1.504 1.00 0.00 C ATOM 611 CG LYS A 54 11.028 2.372 -2.031 1.00 0.00 C ATOM 612 CD LYS A 54 11.957 2.998 -3.073 1.00 0.00 C ATOM 613 CE LYS A 54 12.995 1.984 -3.560 1.00 0.00 C ATOM 614 NZ LYS A 54 13.658 2.473 -4.791 1.00 0.00 N ATOM 0 H LYS A 54 10.019 3.194 1.033 1.00 0.00 H new ATOM 0 HA LYS A 54 11.699 4.553 -0.955 1.00 0.00 H new ATOM 0 HB2 LYS A 54 9.212 2.889 -0.988 1.00 0.00 H new ATOM 0 HB3 LYS A 54 9.581 3.942 -2.339 1.00 0.00 H new ATOM 0 HG2 LYS A 54 11.617 1.976 -1.204 1.00 0.00 H new ATOM 0 HG3 LYS A 54 10.494 1.531 -2.473 1.00 0.00 H new ATOM 0 HD2 LYS A 54 11.371 3.359 -3.918 1.00 0.00 H new ATOM 0 HD3 LYS A 54 12.462 3.863 -2.643 1.00 0.00 H new ATOM 0 HE2 LYS A 54 13.739 1.814 -2.782 1.00 0.00 H new ATOM 0 HE3 LYS A 54 12.513 1.026 -3.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 14.359 1.774 -5.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 12.946 2.613 -5.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 14.134 3.376 -4.593 1.00 0.00 H new ATOM 623 N LEU A 55 8.811 5.747 0.078 1.00 0.00 N ATOM 624 CA LEU A 55 8.041 6.972 0.206 1.00 0.00 C ATOM 625 C LEU A 55 8.631 7.826 1.329 1.00 0.00 C ATOM 626 O LEU A 55 8.381 9.028 1.397 1.00 0.00 O ATOM 627 CB LEU A 55 6.555 6.653 0.393 1.00 0.00 C ATOM 628 CG LEU A 55 5.938 5.706 -0.638 1.00 0.00 C ATOM 629 CD1 LEU A 55 5.472 4.406 0.021 1.00 0.00 C ATOM 630 CD2 LEU A 55 4.810 6.393 -1.410 1.00 0.00 C ATOM 0 H LEU A 55 8.354 4.915 0.451 1.00 0.00 H new ATOM 0 HA LEU A 55 8.106 7.560 -0.710 1.00 0.00 H new ATOM 0 HB2 LEU A 55 6.419 6.219 1.383 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.998 7.590 0.376 1.00 0.00 H new ATOM 0 HG LEU A 55 6.709 5.442 -1.362 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.037 3.751 -0.734 1.00 0.00 H new ATOM 0 HD12 LEU A 55 6.323 3.909 0.487 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.723 4.631 0.780 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.390 5.697 -2.136 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.031 6.706 -0.715 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.204 7.266 -1.930 1.00 0.00 H new ATOM 641 N GLN A 56 9.406 7.171 2.183 1.00 0.00 N ATOM 642 CA GLN A 56 10.034 7.856 3.298 1.00 0.00 C ATOM 643 C GLN A 56 8.976 8.325 4.298 1.00 0.00 C ATOM 644 O GLN A 56 9.247 9.180 5.139 1.00 0.00 O ATOM 645 CB GLN A 56 10.887 9.030 2.811 1.00 0.00 C ATOM 646 CG GLN A 56 12.009 8.549 1.889 1.00 0.00 C ATOM 647 CD GLN A 56 13.352 8.540 2.620 1.00 0.00 C ATOM 648 OE1 GLN A 56 13.432 8.657 3.831 1.00 0.00 O ATOM 649 NE2 GLN A 56 14.403 8.394 1.816 1.00 0.00 N ATOM 0 H GLN A 56 9.612 6.174 2.124 1.00 0.00 H new ATOM 0 HA GLN A 56 10.696 7.153 3.803 1.00 0.00 H new ATOM 0 HB2 GLN A 56 10.258 9.746 2.281 1.00 0.00 H new ATOM 0 HB3 GLN A 56 11.314 9.553 3.667 1.00 0.00 H new ATOM 0 HG2 GLN A 56 11.782 7.547 1.526 1.00 0.00 H new ATOM 0 HG3 GLN A 56 12.070 9.198 1.016 1.00 0.00 H new ATOM 0 HE21 GLN A 56 14.266 8.301 0.810 1.00 0.00 H new ATOM 0 HE22 GLN A 56 15.345 8.375 2.207 1.00 0.00 H new ATOM 656 N VAL A 57 7.792 7.743 4.174 1.00 0.00 N ATOM 657 CA VAL A 57 6.690 8.090 5.056 1.00 0.00 C ATOM 658 C VAL A 57 6.920 7.450 6.427 1.00 0.00 C ATOM 659 O VAL A 57 8.024 7.509 6.967 1.00 0.00 O ATOM 660 CB VAL A 57 5.361 7.681 4.420 1.00 0.00 C ATOM 661 CG1 VAL A 57 5.165 8.371 3.069 1.00 0.00 C ATOM 662 CG2 VAL A 57 5.266 6.161 4.278 1.00 0.00 C ATOM 0 H VAL A 57 7.572 7.033 3.476 1.00 0.00 H new ATOM 0 HA VAL A 57 6.644 9.169 5.204 1.00 0.00 H new ATOM 0 HB VAL A 57 4.559 8.006 5.082 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.212 8.063 2.638 1.00 0.00 H new ATOM 0 HG12 VAL A 57 5.167 9.452 3.209 1.00 0.00 H new ATOM 0 HG13 VAL A 57 5.975 8.090 2.396 1.00 0.00 H new ATOM 0 HG21 VAL A 57 4.311 5.897 3.823 1.00 0.00 H new ATOM 0 HG22 VAL A 57 6.080 5.803 3.647 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.339 5.698 5.262 1.00 0.00 H new ATOM 672 N HIS A 58 5.859 6.853 6.950 1.00 0.00 N ATOM 673 CA HIS A 58 5.932 6.203 8.247 1.00 0.00 C ATOM 674 C HIS A 58 5.375 4.782 8.140 1.00 0.00 C ATOM 675 O HIS A 58 6.123 3.808 8.222 1.00 0.00 O ATOM 676 CB HIS A 58 5.223 7.038 9.314 1.00 0.00 C ATOM 677 CG HIS A 58 6.085 7.368 10.510 1.00 0.00 C ATOM 678 ND1 HIS A 58 7.225 8.148 10.420 1.00 0.00 N ATOM 679 CD2 HIS A 58 5.963 7.015 11.822 1.00 0.00 C ATOM 680 CE1 HIS A 58 7.755 8.253 11.629 1.00 0.00 C ATOM 681 NE2 HIS A 58 6.972 7.549 12.496 1.00 0.00 N ATOM 0 H HIS A 58 4.945 6.806 6.499 1.00 0.00 H new ATOM 0 HA HIS A 58 6.973 6.126 8.561 1.00 0.00 H new ATOM 0 HB2 HIS A 58 4.876 7.967 8.862 1.00 0.00 H new ATOM 0 HB3 HIS A 58 4.339 6.499 9.654 1.00 0.00 H new ATOM 0 HD2 HIS A 58 5.177 6.404 12.241 1.00 0.00 H new ATOM 0 HE1 HIS A 58 8.650 8.800 11.884 1.00 0.00 H new ATOM 0 HE2 HIS A 58 7.136 7.450 13.498 1.00 0.00 H new ATOM 688 N LYS A 59 4.063 4.706 7.959 1.00 0.00 N ATOM 689 CA LYS A 59 3.397 3.421 7.841 1.00 0.00 C ATOM 690 C LYS A 59 2.446 3.453 6.642 1.00 0.00 C ATOM 691 O LYS A 59 2.638 4.238 5.714 1.00 0.00 O ATOM 692 CB LYS A 59 2.714 3.047 9.158 1.00 0.00 C ATOM 693 CG LYS A 59 2.971 1.582 9.513 1.00 0.00 C ATOM 694 CD LYS A 59 2.842 1.352 11.020 1.00 0.00 C ATOM 695 CE LYS A 59 4.213 1.116 11.657 1.00 0.00 C ATOM 696 NZ LYS A 59 4.289 1.772 12.982 1.00 0.00 N ATOM 0 H LYS A 59 3.445 5.514 7.891 1.00 0.00 H new ATOM 0 HA LYS A 59 4.124 2.631 7.651 1.00 0.00 H new ATOM 0 HB2 LYS A 59 3.083 3.689 9.958 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.641 3.223 9.078 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.262 0.946 8.983 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.968 1.293 9.182 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.365 2.215 11.484 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.197 0.493 11.207 1.00 0.00 H new ATOM 0 HE2 LYS A 59 4.392 0.046 11.764 1.00 0.00 H new ATOM 0 HE3 LYS A 59 4.995 1.506 11.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 5.226 1.602 13.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.140 2.795 12.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.555 1.380 13.606 1.00 0.00 H new ATOM 705 N VAL A 60 1.443 2.590 6.700 1.00 0.00 N ATOM 706 CA VAL A 60 0.461 2.509 5.631 1.00 0.00 C ATOM 707 C VAL A 60 -0.439 3.746 5.678 1.00 0.00 C ATOM 708 O VAL A 60 -0.928 4.201 4.645 1.00 0.00 O ATOM 709 CB VAL A 60 -0.317 1.197 5.733 1.00 0.00 C ATOM 710 CG1 VAL A 60 -1.437 1.141 4.692 1.00 0.00 C ATOM 711 CG2 VAL A 60 0.617 -0.007 5.599 1.00 0.00 C ATOM 0 H VAL A 60 1.289 1.940 7.471 1.00 0.00 H new ATOM 0 HA VAL A 60 0.953 2.502 4.659 1.00 0.00 H new ATOM 0 HB VAL A 60 -0.776 1.156 6.721 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -1.975 0.198 4.786 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -2.127 1.969 4.855 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -1.009 1.216 3.692 1.00 0.00 H new ATOM 0 HG21 VAL A 60 0.038 -0.927 5.675 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.118 0.027 4.632 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.362 0.020 6.395 1.00 0.00 H new ATOM 721 N THR A 61 -0.633 4.252 6.887 1.00 0.00 N ATOM 722 CA THR A 61 -1.467 5.426 7.082 1.00 0.00 C ATOM 723 C THR A 61 -0.842 6.643 6.399 1.00 0.00 C ATOM 724 O THR A 61 -1.457 7.252 5.524 1.00 0.00 O ATOM 725 CB THR A 61 -1.674 5.613 8.586 1.00 0.00 C ATOM 726 OG1 THR A 61 -2.646 4.629 8.928 1.00 0.00 O ATOM 727 CG2 THR A 61 -2.355 6.941 8.922 1.00 0.00 C ATOM 0 H THR A 61 -0.227 3.871 7.741 1.00 0.00 H new ATOM 0 HA THR A 61 -2.445 5.299 6.618 1.00 0.00 H new ATOM 0 HB THR A 61 -0.711 5.559 9.094 1.00 0.00 H new ATOM 0 HG1 THR A 61 -2.838 4.679 9.888 1.00 0.00 H new ATOM 0 HG21 THR A 61 -2.478 7.024 10.002 1.00 0.00 H new ATOM 0 HG22 THR A 61 -1.740 7.766 8.563 1.00 0.00 H new ATOM 0 HG23 THR A 61 -3.332 6.981 8.441 1.00 0.00 H new ATOM 735 N GLU A 62 0.372 6.962 6.822 1.00 0.00 N ATOM 736 CA GLU A 62 1.087 8.096 6.262 1.00 0.00 C ATOM 737 C GLU A 62 1.218 7.944 4.745 1.00 0.00 C ATOM 738 O GLU A 62 1.023 8.905 4.002 1.00 0.00 O ATOM 739 CB GLU A 62 2.459 8.259 6.918 1.00 0.00 C ATOM 740 CG GLU A 62 3.008 9.669 6.700 1.00 0.00 C ATOM 741 CD GLU A 62 2.377 10.660 7.682 1.00 0.00 C ATOM 742 OE1 GLU A 62 2.134 10.309 8.847 1.00 0.00 O ATOM 743 OE2 GLU A 62 2.141 11.832 7.198 1.00 0.00 O ATOM 0 H GLU A 62 0.879 6.454 7.547 1.00 0.00 H new ATOM 0 HA GLU A 62 0.514 9.000 6.469 1.00 0.00 H new ATOM 0 HB2 GLU A 62 2.381 8.057 7.986 1.00 0.00 H new ATOM 0 HB3 GLU A 62 3.153 7.527 6.504 1.00 0.00 H new ATOM 0 HG2 GLU A 62 4.091 9.665 6.826 1.00 0.00 H new ATOM 0 HG3 GLU A 62 2.808 9.987 5.677 1.00 0.00 H new ATOM 749 N LEU A 63 1.545 6.730 4.331 1.00 0.00 N ATOM 750 CA LEU A 63 1.705 6.439 2.916 1.00 0.00 C ATOM 751 C LEU A 63 0.363 6.627 2.206 1.00 0.00 C ATOM 752 O LEU A 63 0.305 7.202 1.121 1.00 0.00 O ATOM 753 CB LEU A 63 2.314 5.049 2.720 1.00 0.00 C ATOM 754 CG LEU A 63 1.977 4.349 1.402 1.00 0.00 C ATOM 755 CD1 LEU A 63 2.394 5.206 0.204 1.00 0.00 C ATOM 756 CD2 LEU A 63 2.595 2.952 1.350 1.00 0.00 C ATOM 0 H LEU A 63 1.704 5.935 4.950 1.00 0.00 H new ATOM 0 HA LEU A 63 2.408 7.137 2.461 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.398 5.135 2.796 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.986 4.411 3.541 1.00 0.00 H new ATOM 0 HG LEU A 63 0.896 4.224 1.348 1.00 0.00 H new ATOM 0 HD11 LEU A 63 2.143 4.686 -0.720 1.00 0.00 H new ATOM 0 HD12 LEU A 63 1.867 6.160 0.238 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.469 5.384 0.240 1.00 0.00 H new ATOM 0 HD21 LEU A 63 2.340 2.476 0.403 1.00 0.00 H new ATOM 0 HD22 LEU A 63 3.679 3.030 1.437 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.207 2.352 2.173 1.00 0.00 H new ATOM 767 N LEU A 64 -0.685 6.132 2.849 1.00 0.00 N ATOM 768 CA LEU A 64 -2.023 6.240 2.294 1.00 0.00 C ATOM 769 C LEU A 64 -2.272 7.682 1.849 1.00 0.00 C ATOM 770 O LEU A 64 -2.948 7.919 0.850 1.00 0.00 O ATOM 771 CB LEU A 64 -3.060 5.715 3.289 1.00 0.00 C ATOM 772 CG LEU A 64 -3.393 4.225 3.188 1.00 0.00 C ATOM 773 CD1 LEU A 64 -3.829 3.668 4.544 1.00 0.00 C ATOM 774 CD2 LEU A 64 -4.436 3.968 2.100 1.00 0.00 C ATOM 0 H LEU A 64 -0.634 5.655 3.749 1.00 0.00 H new ATOM 0 HA LEU A 64 -2.119 5.612 1.408 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -2.702 5.919 4.298 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -3.981 6.283 3.157 1.00 0.00 H new ATOM 0 HG LEU A 64 -2.488 3.692 2.897 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -4.060 2.607 4.444 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -3.023 3.798 5.267 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -4.715 4.201 4.889 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -4.654 2.901 2.050 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -5.349 4.514 2.335 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -4.049 4.305 1.138 1.00 0.00 H new ATOM 785 N ASN A 65 -1.714 8.609 2.614 1.00 0.00 N ATOM 786 CA ASN A 65 -1.867 10.021 2.312 1.00 0.00 C ATOM 787 C ASN A 65 -0.989 10.379 1.111 1.00 0.00 C ATOM 788 O ASN A 65 -1.331 11.267 0.331 1.00 0.00 O ATOM 789 CB ASN A 65 -1.426 10.889 3.494 1.00 0.00 C ATOM 790 CG ASN A 65 -1.690 12.369 3.215 1.00 0.00 C ATOM 791 OD1 ASN A 65 -0.866 13.080 2.663 1.00 0.00 O ATOM 792 ND2 ASN A 65 -2.882 12.794 3.626 1.00 0.00 N ATOM 0 H ASN A 65 -1.155 8.409 3.443 1.00 0.00 H new ATOM 0 HA ASN A 65 -2.920 10.208 2.100 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -1.961 10.584 4.393 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -0.364 10.735 3.687 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -3.153 13.767 3.486 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -3.525 12.146 4.081 1.00 0.00 H new ATOM 798 N CYS A 66 0.124 9.670 0.999 1.00 0.00 N ATOM 799 CA CYS A 66 1.052 9.901 -0.095 1.00 0.00 C ATOM 800 C CYS A 66 0.299 9.713 -1.412 1.00 0.00 C ATOM 801 O CYS A 66 0.282 10.608 -2.257 1.00 0.00 O ATOM 802 CB CYS A 66 2.275 8.987 -0.001 1.00 0.00 C ATOM 803 SG CYS A 66 3.804 9.992 0.072 1.00 0.00 S ATOM 0 H CYS A 66 0.405 8.935 1.648 1.00 0.00 H new ATOM 0 HA CYS A 66 1.436 10.920 -0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 66 2.201 8.357 0.886 1.00 0.00 H new ATOM 0 HB3 CYS A 66 2.309 8.321 -0.863 1.00 0.00 H new ATOM 0 HG CYS A 66 4.785 9.330 -0.466 1.00 0.00 H new ATOM 808 N ALA A 67 -0.306 8.542 -1.550 1.00 0.00 N ATOM 809 CA ALA A 67 -1.060 8.224 -2.750 1.00 0.00 C ATOM 810 C ALA A 67 -2.296 9.124 -2.826 1.00 0.00 C ATOM 811 O ALA A 67 -2.542 9.761 -3.849 1.00 0.00 O ATOM 812 CB ALA A 67 -1.421 6.738 -2.749 1.00 0.00 C ATOM 0 H ALA A 67 -0.289 7.801 -0.849 1.00 0.00 H new ATOM 0 HA ALA A 67 -0.460 8.413 -3.640 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -1.987 6.500 -3.650 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -0.509 6.142 -2.726 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -2.025 6.511 -1.871 1.00 0.00 H new ATOM 818 N ARG A 68 -3.039 9.147 -1.730 1.00 0.00 N ATOM 819 CA ARG A 68 -4.242 9.958 -1.658 1.00 0.00 C ATOM 820 C ARG A 68 -3.942 11.394 -2.094 1.00 0.00 C ATOM 821 O ARG A 68 -4.846 12.130 -2.485 1.00 0.00 O ATOM 822 CB ARG A 68 -4.812 9.974 -0.239 1.00 0.00 C ATOM 823 CG ARG A 68 -5.896 8.907 -0.072 1.00 0.00 C ATOM 824 CD ARG A 68 -7.031 9.412 0.822 1.00 0.00 C ATOM 825 NE ARG A 68 -7.353 8.399 1.853 1.00 0.00 N ATOM 826 CZ ARG A 68 -8.281 8.572 2.818 1.00 0.00 C ATOM 827 NH1 ARG A 68 -8.987 9.719 2.893 1.00 0.00 N ATOM 828 NH2 ARG A 68 -8.486 7.600 3.687 1.00 0.00 N ATOM 0 H ARG A 68 -2.831 8.617 -0.884 1.00 0.00 H new ATOM 0 HA ARG A 68 -4.979 9.516 -2.329 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -4.012 9.800 0.480 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -5.228 10.958 -0.021 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -6.293 8.631 -1.049 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -5.461 8.006 0.361 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -6.740 10.348 1.299 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -7.914 9.622 0.219 1.00 0.00 H new ATOM 0 HE ARG A 68 -6.842 7.516 1.833 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -8.822 10.465 2.217 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -9.686 9.841 3.626 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -7.947 6.736 3.622 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -9.183 7.713 4.423 1.00 0.00 H new