USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 483 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 59 HIS : no HD1:sc= -0.458 X(o=-0.46,f=0) USER MOD Set 1.2: A 61 MET CE :methyl 167:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 175:sc= 1.16 (180deg=1.03) USER MOD Single : A 35 LYS NZ :NH3+ 165:sc= -0.0927 (180deg=-0.363) USER MOD Single : A 37 GLN : amide:sc= -0.5 K(o=-0.5,f=-12!) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 45 GLN : amide:sc= -0.29 X(o=-0.29,f=-0.2) USER MOD Single : A 47 LYS NZ :NH3+ -144:sc= -1.81! (180deg=-4.11!) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 CYS SG : rot 72:sc= 0.277 USER MOD Single : A 69 HIS : no HD1:sc= -0.286 X(o=-0.29,f=0.01) USER MOD Single : A 75 ASN : amide:sc= 0 K(o=0,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 13 1.446 -9.076 5.690 1.00 0.00 N ATOM 9 CA ILE A 13 1.206 -8.036 6.686 1.00 0.00 C ATOM 10 C ILE A 13 -0.082 -7.275 6.403 1.00 0.00 C ATOM 11 O ILE A 13 -0.625 -7.331 5.295 1.00 0.00 O ATOM 12 CB ILE A 13 2.353 -7.004 6.738 1.00 0.00 C ATOM 13 CG1 ILE A 13 2.468 -6.285 5.399 1.00 0.00 C ATOM 14 CG2 ILE A 13 3.675 -7.658 7.114 1.00 0.00 C ATOM 15 CD1 ILE A 13 3.526 -5.206 5.395 1.00 0.00 C ATOM 0 HA ILE A 13 1.136 -8.558 7.641 1.00 0.00 H new ATOM 0 HB ILE A 13 2.119 -6.274 7.513 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.697 -7.013 4.621 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.504 -5.842 5.147 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.460 -6.902 7.141 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.585 -8.123 8.096 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.928 -8.418 6.375 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.559 -4.732 4.414 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.286 -4.459 6.151 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.497 -5.648 5.617 1.00 0.00 H new ATOM 27 N ASP A 14 -0.553 -6.562 7.417 1.00 0.00 N ATOM 28 CA ASP A 14 -1.684 -5.665 7.292 1.00 0.00 C ATOM 29 C ASP A 14 -1.216 -4.230 7.510 1.00 0.00 C ATOM 30 O ASP A 14 -0.553 -3.926 8.503 1.00 0.00 O ATOM 31 CB ASP A 14 -2.776 -6.036 8.303 1.00 0.00 C ATOM 32 CG ASP A 14 -2.243 -6.190 9.714 1.00 0.00 C ATOM 33 OD1 ASP A 14 -1.684 -7.264 10.028 1.00 0.00 O ATOM 34 OD2 ASP A 14 -2.382 -5.245 10.520 1.00 0.00 O ATOM 0 H ASP A 14 -0.155 -6.593 8.355 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.107 -5.755 6.291 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.549 -5.268 8.294 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.249 -6.968 7.994 1.00 0.00 H new ATOM 39 N VAL A 15 -1.530 -3.362 6.566 1.00 0.00 N ATOM 40 CA VAL A 15 -1.086 -1.976 6.617 1.00 0.00 C ATOM 41 C VAL A 15 -2.238 -1.008 6.370 1.00 0.00 C ATOM 42 O VAL A 15 -2.843 -1.005 5.303 1.00 0.00 O ATOM 43 CB VAL A 15 0.040 -1.695 5.598 1.00 0.00 C ATOM 44 CG1 VAL A 15 1.395 -1.727 6.284 1.00 0.00 C ATOM 45 CG2 VAL A 15 0.008 -2.696 4.453 1.00 0.00 C ATOM 0 H VAL A 15 -2.095 -3.592 5.748 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.697 -1.818 7.623 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.124 -0.700 5.184 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.178 -1.527 5.552 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.426 -0.967 7.065 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.555 -2.710 6.728 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.812 -2.473 3.752 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.139 -3.704 4.847 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.951 -2.630 3.939 1.00 0.00 H new ATOM 55 N PRO A 16 -2.554 -0.180 7.372 1.00 0.00 N ATOM 56 CA PRO A 16 -3.611 0.832 7.275 1.00 0.00 C ATOM 57 C PRO A 16 -3.271 1.931 6.269 1.00 0.00 C ATOM 58 O PRO A 16 -2.477 2.830 6.554 1.00 0.00 O ATOM 59 CB PRO A 16 -3.696 1.419 8.691 1.00 0.00 C ATOM 60 CG PRO A 16 -2.944 0.471 9.565 1.00 0.00 C ATOM 61 CD PRO A 16 -1.913 -0.177 8.691 1.00 0.00 C ATOM 0 HA PRO A 16 -4.548 0.398 6.926 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.259 2.417 8.728 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.733 1.512 9.015 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.474 0.997 10.396 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.612 -0.274 9.996 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.979 0.384 8.684 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.676 -1.186 9.027 1.00 0.00 H new ATOM 69 N VAL A 17 -3.873 1.846 5.094 1.00 0.00 N ATOM 70 CA VAL A 17 -3.666 2.829 4.046 1.00 0.00 C ATOM 71 C VAL A 17 -4.874 3.770 3.955 1.00 0.00 C ATOM 72 O VAL A 17 -6.003 3.335 3.716 1.00 0.00 O ATOM 73 CB VAL A 17 -3.393 2.151 2.673 1.00 0.00 C ATOM 74 CG1 VAL A 17 -4.547 1.264 2.230 1.00 0.00 C ATOM 75 CG2 VAL A 17 -3.080 3.194 1.608 1.00 0.00 C ATOM 0 H VAL A 17 -4.517 1.096 4.841 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.783 3.414 4.304 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.522 1.508 2.802 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.310 0.813 1.267 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.707 0.479 2.969 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.452 1.864 2.137 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.892 2.697 0.656 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.927 3.872 1.503 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.196 3.760 1.902 1.00 0.00 H new ATOM 85 N PRO A 18 -4.654 5.069 4.199 1.00 0.00 N ATOM 86 CA PRO A 18 -5.705 6.094 4.116 1.00 0.00 C ATOM 87 C PRO A 18 -6.372 6.133 2.742 1.00 0.00 C ATOM 88 O PRO A 18 -5.696 6.193 1.714 1.00 0.00 O ATOM 89 CB PRO A 18 -4.950 7.396 4.370 1.00 0.00 C ATOM 90 CG PRO A 18 -3.732 6.996 5.122 1.00 0.00 C ATOM 91 CD PRO A 18 -3.359 5.644 4.594 1.00 0.00 C ATOM 0 HA PRO A 18 -6.513 5.904 4.823 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.691 7.891 3.434 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.555 8.097 4.944 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.925 7.713 4.970 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.928 6.958 6.194 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.676 5.717 3.748 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.864 5.038 5.353 1.00 0.00 H new ATOM 99 N ARG A 19 -7.702 6.131 2.738 1.00 0.00 N ATOM 100 CA ARG A 19 -8.479 6.041 1.500 1.00 0.00 C ATOM 101 C ARG A 19 -8.299 7.276 0.628 1.00 0.00 C ATOM 102 O ARG A 19 -8.438 7.208 -0.591 1.00 0.00 O ATOM 103 CB ARG A 19 -9.962 5.848 1.814 1.00 0.00 C ATOM 104 CG ARG A 19 -10.239 4.615 2.647 1.00 0.00 C ATOM 105 CD ARG A 19 -11.710 4.497 2.995 1.00 0.00 C ATOM 106 NE ARG A 19 -11.946 3.446 3.981 1.00 0.00 N ATOM 107 CZ ARG A 19 -13.098 2.797 4.121 1.00 0.00 C ATOM 108 NH1 ARG A 19 -14.120 3.072 3.322 1.00 0.00 N ATOM 109 NH2 ARG A 19 -13.218 1.862 5.054 1.00 0.00 N ATOM 0 H ARG A 19 -8.270 6.191 3.583 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.107 5.178 0.947 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.332 6.726 2.343 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.519 5.780 0.879 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.921 3.727 2.101 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.650 4.654 3.563 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.070 5.449 3.384 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.282 4.285 2.092 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.178 3.193 4.602 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -14.024 3.783 2.597 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -15.002 2.572 3.432 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.428 1.643 5.661 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.100 1.362 5.164 1.00 0.00 H new ATOM 123 N HIS A 20 -7.982 8.402 1.250 1.00 0.00 N ATOM 124 CA HIS A 20 -7.784 9.643 0.511 1.00 0.00 C ATOM 125 C HIS A 20 -6.391 9.674 -0.103 1.00 0.00 C ATOM 126 O HIS A 20 -6.106 10.466 -0.997 1.00 0.00 O ATOM 127 CB HIS A 20 -8.000 10.852 1.426 1.00 0.00 C ATOM 128 CG HIS A 20 -9.381 10.921 2.002 1.00 0.00 C ATOM 129 ND1 HIS A 20 -9.671 10.591 3.308 1.00 0.00 N ATOM 130 CD2 HIS A 20 -10.560 11.260 1.433 1.00 0.00 C ATOM 131 CE1 HIS A 20 -10.968 10.729 3.519 1.00 0.00 C ATOM 132 NE2 HIS A 20 -11.531 11.132 2.396 1.00 0.00 N ATOM 0 H HIS A 20 -7.857 8.484 2.259 1.00 0.00 H new ATOM 0 HA HIS A 20 -8.517 9.691 -0.294 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -7.276 10.817 2.240 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -7.803 11.764 0.863 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -10.710 11.573 0.410 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -11.480 10.544 4.452 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -12.525 11.318 2.264 1.00 0.00 H new ATOM 141 N SER A 21 -5.531 8.788 0.371 1.00 0.00 N ATOM 142 CA SER A 21 -4.185 8.681 -0.157 1.00 0.00 C ATOM 143 C SER A 21 -4.080 7.494 -1.114 1.00 0.00 C ATOM 144 O SER A 21 -3.134 7.396 -1.894 1.00 0.00 O ATOM 145 CB SER A 21 -3.191 8.548 0.998 1.00 0.00 C ATOM 146 OG SER A 21 -3.327 9.637 1.902 1.00 0.00 O ATOM 0 H SER A 21 -5.744 8.132 1.122 1.00 0.00 H new ATOM 0 HA SER A 21 -3.945 9.583 -0.720 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.360 7.608 1.524 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.174 8.517 0.608 1.00 0.00 H new ATOM 0 HG SER A 21 -2.685 9.535 2.636 1.00 0.00 H new ATOM 152 N VAL A 22 -5.080 6.613 -1.067 1.00 0.00 N ATOM 153 CA VAL A 22 -5.125 5.432 -1.929 1.00 0.00 C ATOM 154 C VAL A 22 -5.047 5.815 -3.406 1.00 0.00 C ATOM 155 O VAL A 22 -4.379 5.143 -4.190 1.00 0.00 O ATOM 156 CB VAL A 22 -6.399 4.591 -1.669 1.00 0.00 C ATOM 157 CG1 VAL A 22 -6.663 3.611 -2.801 1.00 0.00 C ATOM 158 CG2 VAL A 22 -6.267 3.836 -0.362 1.00 0.00 C ATOM 0 H VAL A 22 -5.876 6.697 -0.435 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.253 4.826 -1.682 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.243 5.279 -1.612 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.565 3.038 -2.584 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.797 4.160 -3.733 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.816 2.931 -2.899 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.168 3.248 -0.189 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.404 3.172 -0.411 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.133 4.544 0.456 1.00 0.00 H new ATOM 168 N GLY A 23 -5.708 6.911 -3.770 1.00 0.00 N ATOM 169 CA GLY A 23 -5.694 7.375 -5.149 1.00 0.00 C ATOM 170 C GLY A 23 -4.286 7.554 -5.695 1.00 0.00 C ATOM 171 O GLY A 23 -4.030 7.281 -6.869 1.00 0.00 O ATOM 0 H GLY A 23 -6.256 7.489 -3.132 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.233 6.662 -5.773 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.228 8.323 -5.214 1.00 0.00 H new ATOM 175 N VAL A 24 -3.370 7.990 -4.840 1.00 0.00 N ATOM 176 CA VAL A 24 -1.986 8.215 -5.245 1.00 0.00 C ATOM 177 C VAL A 24 -1.174 6.922 -5.135 1.00 0.00 C ATOM 178 O VAL A 24 -0.302 6.657 -5.958 1.00 0.00 O ATOM 179 CB VAL A 24 -1.321 9.319 -4.394 1.00 0.00 C ATOM 180 CG1 VAL A 24 0.091 9.614 -4.883 1.00 0.00 C ATOM 181 CG2 VAL A 24 -2.170 10.586 -4.405 1.00 0.00 C ATOM 0 H VAL A 24 -3.560 8.196 -3.859 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.001 8.543 -6.284 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.251 8.958 -3.368 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.534 10.395 -4.265 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.696 8.710 -4.814 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.055 9.948 -5.920 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.686 11.353 -3.800 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.276 10.944 -5.429 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.155 10.367 -3.993 1.00 0.00 H new ATOM 191 N VAL A 25 -1.476 6.118 -4.115 1.00 0.00 N ATOM 192 CA VAL A 25 -0.822 4.821 -3.937 1.00 0.00 C ATOM 193 C VAL A 25 -1.131 3.917 -5.124 1.00 0.00 C ATOM 194 O VAL A 25 -0.282 3.155 -5.589 1.00 0.00 O ATOM 195 CB VAL A 25 -1.277 4.124 -2.633 1.00 0.00 C ATOM 196 CG1 VAL A 25 -0.566 2.787 -2.452 1.00 0.00 C ATOM 197 CG2 VAL A 25 -1.030 5.021 -1.433 1.00 0.00 C ATOM 0 H VAL A 25 -2.168 6.342 -3.400 1.00 0.00 H new ATOM 0 HA VAL A 25 0.251 5.000 -3.871 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.347 3.933 -2.710 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.904 2.318 -1.528 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.796 2.136 -3.295 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.510 2.951 -2.403 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.357 4.513 -0.526 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.034 5.246 -1.360 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.590 5.949 -1.551 1.00 0.00 H new ATOM 207 N ILE A 26 -2.352 4.030 -5.616 1.00 0.00 N ATOM 208 CA ILE A 26 -2.775 3.303 -6.794 1.00 0.00 C ATOM 209 C ILE A 26 -2.239 3.993 -8.040 1.00 0.00 C ATOM 210 O ILE A 26 -1.486 3.398 -8.808 1.00 0.00 O ATOM 211 CB ILE A 26 -4.320 3.219 -6.864 1.00 0.00 C ATOM 212 CG1 ILE A 26 -4.862 2.378 -5.703 1.00 0.00 C ATOM 213 CG2 ILE A 26 -4.782 2.643 -8.195 1.00 0.00 C ATOM 214 CD1 ILE A 26 -4.331 0.961 -5.682 1.00 0.00 C ATOM 0 H ILE A 26 -3.073 4.626 -5.210 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.378 2.289 -6.738 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.715 4.232 -6.781 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.608 2.866 -4.762 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.950 2.349 -5.763 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.871 2.597 -8.213 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.432 3.279 -9.008 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.374 1.640 -8.318 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.757 0.425 -4.834 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.608 0.455 -6.607 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.245 0.981 -5.590 1.00 0.00 H new ATOM 226 N GLY A 27 -2.593 5.252 -8.221 1.00 0.00 N ATOM 227 CA GLY A 27 -2.151 5.972 -9.393 1.00 0.00 C ATOM 228 C GLY A 27 -3.044 5.712 -10.584 1.00 0.00 C ATOM 229 O GLY A 27 -2.604 5.138 -11.582 1.00 0.00 O ATOM 0 H GLY A 27 -3.177 5.788 -7.579 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.135 7.040 -9.178 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.129 5.680 -9.635 1.00 0.00 H new ATOM 233 N ARG A 28 -4.304 6.124 -10.455 1.00 0.00 N ATOM 234 CA ARG A 28 -5.299 6.034 -11.529 1.00 0.00 C ATOM 235 C ARG A 28 -5.601 4.585 -11.916 1.00 0.00 C ATOM 236 O ARG A 28 -6.529 3.981 -11.381 1.00 0.00 O ATOM 237 CB ARG A 28 -4.856 6.850 -12.746 1.00 0.00 C ATOM 238 CG ARG A 28 -4.673 8.322 -12.426 1.00 0.00 C ATOM 239 CD ARG A 28 -4.258 9.126 -13.643 1.00 0.00 C ATOM 240 NE ARG A 28 -4.004 10.522 -13.295 1.00 0.00 N ATOM 241 CZ ARG A 28 -4.620 11.555 -13.859 1.00 0.00 C ATOM 242 NH1 ARG A 28 -5.496 11.357 -14.839 1.00 0.00 N ATOM 243 NH2 ARG A 28 -4.351 12.786 -13.447 1.00 0.00 N ATOM 0 H ARG A 28 -4.669 6.534 -9.595 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.228 6.459 -11.148 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.919 6.446 -13.128 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.596 6.744 -13.539 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.605 8.724 -12.028 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.919 8.431 -11.646 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.361 8.689 -14.082 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.041 9.074 -14.400 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.310 10.716 -12.573 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.697 10.410 -15.160 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.967 12.152 -15.270 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.673 12.937 -12.700 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.822 13.582 -13.877 1.00 0.00 H new ATOM 257 N SER A 29 -4.825 4.031 -12.836 1.00 0.00 N ATOM 258 CA SER A 29 -5.027 2.653 -13.263 1.00 0.00 C ATOM 259 C SER A 29 -4.329 1.697 -12.310 1.00 0.00 C ATOM 260 O SER A 29 -4.658 0.514 -12.242 1.00 0.00 O ATOM 261 CB SER A 29 -4.503 2.446 -14.682 1.00 0.00 C ATOM 262 OG SER A 29 -5.253 3.202 -15.625 1.00 0.00 O ATOM 0 H SER A 29 -4.053 4.511 -13.299 1.00 0.00 H new ATOM 0 HA SER A 29 -6.097 2.447 -13.253 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.454 2.738 -14.731 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.552 1.388 -14.939 1.00 0.00 H new ATOM 0 HG SER A 29 -4.894 3.051 -16.524 1.00 0.00 H new ATOM 268 N GLY A 30 -3.363 2.217 -11.567 1.00 0.00 N ATOM 269 CA GLY A 30 -2.651 1.397 -10.617 1.00 0.00 C ATOM 270 C GLY A 30 -1.170 1.330 -10.903 1.00 0.00 C ATOM 271 O GLY A 30 -0.441 0.627 -10.213 1.00 0.00 O ATOM 0 H GLY A 30 -3.062 3.191 -11.607 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.806 1.793 -9.613 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.066 0.389 -10.630 1.00 0.00 H new ATOM 275 N GLU A 31 -0.714 2.083 -11.896 1.00 0.00 N ATOM 276 CA GLU A 31 0.683 2.026 -12.329 1.00 0.00 C ATOM 277 C GLU A 31 1.654 2.466 -11.238 1.00 0.00 C ATOM 278 O GLU A 31 2.854 2.211 -11.336 1.00 0.00 O ATOM 279 CB GLU A 31 0.897 2.858 -13.591 1.00 0.00 C ATOM 280 CG GLU A 31 0.694 2.069 -14.875 1.00 0.00 C ATOM 281 CD GLU A 31 -0.614 1.303 -14.892 1.00 0.00 C ATOM 282 OE1 GLU A 31 -1.657 1.923 -15.156 1.00 0.00 O ATOM 283 OE2 GLU A 31 -0.599 0.076 -14.632 1.00 0.00 O ATOM 0 H GLU A 31 -1.290 2.743 -12.420 1.00 0.00 H new ATOM 0 HA GLU A 31 0.896 0.980 -12.550 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.210 3.704 -13.581 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.907 3.268 -13.581 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.721 2.752 -15.724 1.00 0.00 H new ATOM 0 HG3 GLU A 31 1.521 1.370 -15.001 1.00 0.00 H new ATOM 290 N MET A 32 1.152 3.114 -10.200 1.00 0.00 N ATOM 291 CA MET A 32 2.005 3.472 -9.081 1.00 0.00 C ATOM 292 C MET A 32 2.197 2.262 -8.178 1.00 0.00 C ATOM 293 O MET A 32 3.316 1.946 -7.778 1.00 0.00 O ATOM 294 CB MET A 32 1.429 4.640 -8.283 1.00 0.00 C ATOM 295 CG MET A 32 2.361 5.124 -7.183 1.00 0.00 C ATOM 296 SD MET A 32 3.944 5.698 -7.835 1.00 0.00 S ATOM 297 CE MET A 32 4.814 6.094 -6.320 1.00 0.00 C ATOM 0 H MET A 32 0.177 3.398 -10.109 1.00 0.00 H new ATOM 0 HA MET A 32 2.969 3.790 -9.478 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.216 5.466 -8.961 1.00 0.00 H new ATOM 0 HB3 MET A 32 0.480 4.338 -7.841 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.881 5.934 -6.633 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.534 4.315 -6.473 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.811 6.463 -6.559 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.264 6.861 -5.775 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.896 5.199 -5.703 1.00 0.00 H new ATOM 307 N ILE A 33 1.105 1.565 -7.889 1.00 0.00 N ATOM 308 CA ILE A 33 1.169 0.379 -7.050 1.00 0.00 C ATOM 309 C ILE A 33 1.768 -0.791 -7.834 1.00 0.00 C ATOM 310 O ILE A 33 2.278 -1.747 -7.248 1.00 0.00 O ATOM 311 CB ILE A 33 -0.216 -0.010 -6.469 1.00 0.00 C ATOM 312 CG1 ILE A 33 -0.040 -0.798 -5.175 1.00 0.00 C ATOM 313 CG2 ILE A 33 -1.027 -0.835 -7.454 1.00 0.00 C ATOM 314 CD1 ILE A 33 -1.345 -1.148 -4.502 1.00 0.00 C ATOM 0 H ILE A 33 0.170 1.800 -8.222 1.00 0.00 H new ATOM 0 HA ILE A 33 1.814 0.615 -6.204 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.758 0.914 -6.270 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.507 -1.716 -5.389 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.571 -0.217 -4.485 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.990 -1.088 -7.011 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.187 -0.259 -8.366 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.486 -1.751 -7.693 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.145 -1.708 -3.588 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.884 -0.233 -4.256 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.950 -1.756 -5.175 1.00 0.00 H new ATOM 326 N LYS A 34 1.700 -0.704 -9.164 1.00 0.00 N ATOM 327 CA LYS A 34 2.360 -1.680 -10.024 1.00 0.00 C ATOM 328 C LYS A 34 3.848 -1.712 -9.704 1.00 0.00 C ATOM 329 O LYS A 34 4.418 -2.775 -9.460 1.00 0.00 O ATOM 330 CB LYS A 34 2.177 -1.351 -11.518 1.00 0.00 C ATOM 331 CG LYS A 34 0.735 -1.352 -12.017 1.00 0.00 C ATOM 332 CD LYS A 34 0.011 -2.647 -11.695 1.00 0.00 C ATOM 333 CE LYS A 34 -1.464 -2.551 -12.059 1.00 0.00 C ATOM 334 NZ LYS A 34 -1.668 -2.234 -13.499 1.00 0.00 N ATOM 0 H LYS A 34 1.197 0.029 -9.664 1.00 0.00 H new ATOM 0 HA LYS A 34 1.902 -2.651 -9.833 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.610 -0.370 -11.712 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.747 -2.072 -12.104 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.197 -0.517 -11.567 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.727 -1.193 -13.095 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.471 -3.471 -12.241 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.114 -2.871 -10.633 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.957 -3.494 -11.823 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.938 -1.782 -11.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.684 -2.262 -13.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.295 -1.284 -13.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.167 -2.934 -14.083 1.00 0.00 H new ATOM 348 N LYS A 35 4.456 -0.530 -9.664 1.00 0.00 N ATOM 349 CA LYS A 35 5.888 -0.407 -9.431 1.00 0.00 C ATOM 350 C LYS A 35 6.265 -0.911 -8.041 1.00 0.00 C ATOM 351 O LYS A 35 7.327 -1.493 -7.863 1.00 0.00 O ATOM 352 CB LYS A 35 6.342 1.045 -9.605 1.00 0.00 C ATOM 353 CG LYS A 35 7.844 1.227 -9.464 1.00 0.00 C ATOM 354 CD LYS A 35 8.270 2.655 -9.748 1.00 0.00 C ATOM 355 CE LYS A 35 9.778 2.820 -9.647 1.00 0.00 C ATOM 356 NZ LYS A 35 10.505 1.900 -10.564 1.00 0.00 N ATOM 0 H LYS A 35 3.974 0.360 -9.791 1.00 0.00 H new ATOM 0 HA LYS A 35 6.398 -1.025 -10.170 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.031 1.400 -10.587 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.837 1.667 -8.866 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.150 0.951 -8.455 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.357 0.552 -10.149 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.938 2.943 -10.746 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.782 3.328 -9.043 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.046 3.850 -9.881 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.095 2.633 -8.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.493 2.210 -10.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 10.480 0.934 -10.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.051 1.912 -11.499 1.00 0.00 H new ATOM 370 N ILE A 36 5.394 -0.693 -7.061 1.00 0.00 N ATOM 371 CA ILE A 36 5.643 -1.178 -5.702 1.00 0.00 C ATOM 372 C ILE A 36 5.746 -2.692 -5.698 1.00 0.00 C ATOM 373 O ILE A 36 6.757 -3.270 -5.294 1.00 0.00 O ATOM 374 CB ILE A 36 4.506 -0.808 -4.737 1.00 0.00 C ATOM 375 CG1 ILE A 36 4.154 0.667 -4.830 1.00 0.00 C ATOM 376 CG2 ILE A 36 4.893 -1.168 -3.309 1.00 0.00 C ATOM 377 CD1 ILE A 36 2.861 0.986 -4.123 1.00 0.00 C ATOM 0 H ILE A 36 4.515 -0.188 -7.177 1.00 0.00 H new ATOM 0 HA ILE A 36 6.571 -0.709 -5.374 1.00 0.00 H new ATOM 0 HB ILE A 36 3.623 -1.379 -5.025 1.00 0.00 H new ATOM 0 HG12 ILE A 36 4.960 1.260 -4.397 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.074 0.955 -5.878 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.080 -0.902 -2.634 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.083 -2.239 -3.243 1.00 0.00 H new ATOM 0 HG23 ILE A 36 5.793 -0.621 -3.027 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.649 2.051 -4.215 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.050 0.414 -4.573 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.948 0.724 -3.069 1.00 0.00 H new ATOM 389 N GLN A 37 4.675 -3.315 -6.161 1.00 0.00 N ATOM 390 CA GLN A 37 4.554 -4.755 -6.172 1.00 0.00 C ATOM 391 C GLN A 37 5.580 -5.387 -7.112 1.00 0.00 C ATOM 392 O GLN A 37 5.943 -6.552 -6.956 1.00 0.00 O ATOM 393 CB GLN A 37 3.132 -5.126 -6.584 1.00 0.00 C ATOM 394 CG GLN A 37 2.066 -4.462 -5.727 1.00 0.00 C ATOM 395 CD GLN A 37 0.657 -4.835 -6.144 1.00 0.00 C ATOM 396 OE1 GLN A 37 0.093 -5.814 -5.657 1.00 0.00 O ATOM 397 NE2 GLN A 37 0.075 -4.062 -7.043 1.00 0.00 N ATOM 0 H GLN A 37 3.863 -2.829 -6.541 1.00 0.00 H new ATOM 0 HA GLN A 37 4.755 -5.142 -5.173 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.978 -4.845 -7.626 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.014 -6.208 -6.525 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.218 -4.743 -4.685 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.182 -3.380 -5.785 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.574 -3.258 -7.425 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.874 -4.269 -7.356 1.00 0.00 H new ATOM 406 N ASN A 38 6.041 -4.614 -8.084 1.00 0.00 N ATOM 407 CA ASN A 38 7.075 -5.070 -9.006 1.00 0.00 C ATOM 408 C ASN A 38 8.460 -4.974 -8.369 1.00 0.00 C ATOM 409 O ASN A 38 9.262 -5.905 -8.463 1.00 0.00 O ATOM 410 CB ASN A 38 7.037 -4.249 -10.297 1.00 0.00 C ATOM 411 CG ASN A 38 8.193 -4.554 -11.227 1.00 0.00 C ATOM 412 OD1 ASN A 38 9.235 -3.894 -11.179 1.00 0.00 O ATOM 413 ND2 ASN A 38 8.028 -5.563 -12.064 1.00 0.00 N ATOM 0 H ASN A 38 5.715 -3.663 -8.256 1.00 0.00 H new ATOM 0 HA ASN A 38 6.877 -6.116 -9.242 1.00 0.00 H new ATOM 0 HB2 ASN A 38 6.099 -4.443 -10.817 1.00 0.00 H new ATOM 0 HB3 ASN A 38 7.049 -3.188 -10.047 1.00 0.00 H new ATOM 0 HD21 ASN A 38 8.779 -5.823 -12.704 1.00 0.00 H new ATOM 0 HD22 ASN A 38 7.150 -6.082 -12.070 1.00 0.00 H new ATOM 420 N ASP A 39 8.731 -3.846 -7.714 1.00 0.00 N ATOM 421 CA ASP A 39 10.032 -3.599 -7.101 1.00 0.00 C ATOM 422 C ASP A 39 10.248 -4.529 -5.926 1.00 0.00 C ATOM 423 O ASP A 39 11.244 -5.248 -5.856 1.00 0.00 O ATOM 424 CB ASP A 39 10.136 -2.148 -6.621 1.00 0.00 C ATOM 425 CG ASP A 39 11.488 -1.829 -6.014 1.00 0.00 C ATOM 426 OD1 ASP A 39 11.700 -2.117 -4.814 1.00 0.00 O ATOM 427 OD2 ASP A 39 12.347 -1.279 -6.735 1.00 0.00 O ATOM 0 H ASP A 39 8.062 -3.086 -7.595 1.00 0.00 H new ATOM 0 HA ASP A 39 10.798 -3.783 -7.854 1.00 0.00 H new ATOM 0 HB2 ASP A 39 9.952 -1.478 -7.461 1.00 0.00 H new ATOM 0 HB3 ASP A 39 9.357 -1.957 -5.883 1.00 0.00 H new ATOM 432 N ALA A 40 9.294 -4.522 -5.015 1.00 0.00 N ATOM 433 CA ALA A 40 9.393 -5.320 -3.813 1.00 0.00 C ATOM 434 C ALA A 40 9.081 -6.787 -4.087 1.00 0.00 C ATOM 435 O ALA A 40 9.381 -7.653 -3.276 1.00 0.00 O ATOM 436 CB ALA A 40 8.469 -4.763 -2.742 1.00 0.00 C ATOM 0 H ALA A 40 8.440 -3.970 -5.087 1.00 0.00 H new ATOM 0 HA ALA A 40 10.421 -5.269 -3.455 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.550 -5.370 -1.840 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.753 -3.736 -2.515 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.440 -4.784 -3.102 1.00 0.00 H new ATOM 442 N GLY A 41 8.496 -7.055 -5.248 1.00 0.00 N ATOM 443 CA GLY A 41 8.103 -8.408 -5.583 1.00 0.00 C ATOM 444 C GLY A 41 7.005 -8.903 -4.667 1.00 0.00 C ATOM 445 O GLY A 41 6.936 -10.087 -4.337 1.00 0.00 O ATOM 0 H GLY A 41 8.287 -6.358 -5.963 1.00 0.00 H new ATOM 0 HA2 GLY A 41 7.761 -8.444 -6.617 1.00 0.00 H new ATOM 0 HA3 GLY A 41 8.967 -9.069 -5.510 1.00 0.00 H new ATOM 449 N VAL A 42 6.138 -7.985 -4.272 1.00 0.00 N ATOM 450 CA VAL A 42 5.106 -8.268 -3.290 1.00 0.00 C ATOM 451 C VAL A 42 3.732 -8.204 -3.923 1.00 0.00 C ATOM 452 O VAL A 42 3.579 -7.801 -5.074 1.00 0.00 O ATOM 453 CB VAL A 42 5.135 -7.252 -2.126 1.00 0.00 C ATOM 454 CG1 VAL A 42 6.461 -7.308 -1.387 1.00 0.00 C ATOM 455 CG2 VAL A 42 4.857 -5.840 -2.634 1.00 0.00 C ATOM 0 H VAL A 42 6.130 -7.027 -4.622 1.00 0.00 H new ATOM 0 HA VAL A 42 5.305 -9.269 -2.908 1.00 0.00 H new ATOM 0 HB VAL A 42 4.347 -7.523 -1.423 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.455 -6.583 -0.573 1.00 0.00 H new ATOM 0 HG12 VAL A 42 6.609 -8.309 -0.981 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.272 -7.072 -2.076 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.882 -5.141 -1.798 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.616 -5.560 -3.364 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.874 -5.809 -3.103 1.00 0.00 H new ATOM 465 N ARG A 43 2.739 -8.619 -3.168 1.00 0.00 N ATOM 466 CA ARG A 43 1.361 -8.425 -3.558 1.00 0.00 C ATOM 467 C ARG A 43 0.677 -7.524 -2.551 1.00 0.00 C ATOM 468 O ARG A 43 0.722 -7.783 -1.352 1.00 0.00 O ATOM 469 CB ARG A 43 0.622 -9.763 -3.661 1.00 0.00 C ATOM 470 CG ARG A 43 -0.870 -9.623 -3.954 1.00 0.00 C ATOM 471 CD ARG A 43 -1.120 -8.900 -5.272 1.00 0.00 C ATOM 472 NE ARG A 43 -0.494 -9.571 -6.412 1.00 0.00 N ATOM 473 CZ ARG A 43 -0.173 -8.950 -7.549 1.00 0.00 C ATOM 474 NH1 ARG A 43 -0.372 -7.643 -7.671 1.00 0.00 N ATOM 475 NH2 ARG A 43 0.361 -9.628 -8.555 1.00 0.00 N ATOM 0 H ARG A 43 2.862 -9.096 -2.275 1.00 0.00 H new ATOM 0 HA ARG A 43 1.339 -7.957 -4.542 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.082 -10.362 -4.447 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.749 -10.310 -2.727 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.328 -10.611 -3.988 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.351 -9.077 -3.142 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.194 -8.827 -5.444 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.739 -7.881 -5.201 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.292 -10.568 -6.333 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -0.770 -7.113 -6.896 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.127 -7.169 -8.540 1.00 0.00 H new ATOM 0 HH21 ARG A 43 0.529 -10.630 -8.463 1.00 0.00 H new ATOM 0 HH22 ARG A 43 0.604 -9.148 -9.421 1.00 0.00 H new ATOM 489 N ILE A 44 0.086 -6.456 -3.046 1.00 0.00 N ATOM 490 CA ILE A 44 -0.675 -5.541 -2.221 1.00 0.00 C ATOM 491 C ILE A 44 -2.152 -5.656 -2.571 1.00 0.00 C ATOM 492 O ILE A 44 -2.562 -5.360 -3.695 1.00 0.00 O ATOM 493 CB ILE A 44 -0.208 -4.080 -2.419 1.00 0.00 C ATOM 494 CG1 ILE A 44 1.233 -3.895 -1.927 1.00 0.00 C ATOM 495 CG2 ILE A 44 -1.141 -3.112 -1.704 1.00 0.00 C ATOM 496 CD1 ILE A 44 1.871 -2.612 -2.410 1.00 0.00 C ATOM 0 H ILE A 44 0.120 -6.198 -4.032 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.514 -5.808 -1.177 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.237 -3.861 -3.486 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.242 -3.909 -0.837 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.835 -4.740 -2.261 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.793 -2.091 -1.857 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -2.149 -3.215 -2.105 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.150 -3.336 -0.637 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.889 -2.545 -2.026 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.893 -2.605 -3.500 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.291 -1.761 -2.053 1.00 0.00 H new ATOM 508 N GLN A 45 -2.935 -6.137 -1.625 1.00 0.00 N ATOM 509 CA GLN A 45 -4.377 -6.217 -1.796 1.00 0.00 C ATOM 510 C GLN A 45 -5.059 -5.263 -0.832 1.00 0.00 C ATOM 511 O GLN A 45 -4.495 -4.912 0.195 1.00 0.00 O ATOM 512 CB GLN A 45 -4.874 -7.647 -1.570 1.00 0.00 C ATOM 513 CG GLN A 45 -4.498 -8.606 -2.689 1.00 0.00 C ATOM 514 CD GLN A 45 -5.122 -8.222 -4.019 1.00 0.00 C ATOM 515 OE1 GLN A 45 -6.231 -8.649 -4.346 1.00 0.00 O ATOM 516 NE2 GLN A 45 -4.425 -7.402 -4.791 1.00 0.00 N ATOM 0 H GLN A 45 -2.597 -6.480 -0.726 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.624 -5.932 -2.819 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.466 -8.020 -0.631 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.959 -7.633 -1.464 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.413 -8.629 -2.794 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -4.814 -9.614 -2.421 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -3.510 -7.069 -4.487 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -4.803 -7.103 -5.690 1.00 0.00 H new ATOM 525 N PHE A 46 -6.262 -4.841 -1.160 1.00 0.00 N ATOM 526 CA PHE A 46 -6.981 -3.895 -0.324 1.00 0.00 C ATOM 527 C PHE A 46 -8.180 -4.554 0.335 1.00 0.00 C ATOM 528 O PHE A 46 -9.139 -4.940 -0.336 1.00 0.00 O ATOM 529 CB PHE A 46 -7.423 -2.685 -1.142 1.00 0.00 C ATOM 530 CG PHE A 46 -6.284 -1.797 -1.547 1.00 0.00 C ATOM 531 CD1 PHE A 46 -5.562 -2.056 -2.699 1.00 0.00 C ATOM 532 CD2 PHE A 46 -5.936 -0.702 -0.771 1.00 0.00 C ATOM 533 CE1 PHE A 46 -4.514 -1.245 -3.070 1.00 0.00 C ATOM 534 CE2 PHE A 46 -4.885 0.116 -1.139 1.00 0.00 C ATOM 535 CZ PHE A 46 -4.175 -0.155 -2.291 1.00 0.00 C ATOM 0 H PHE A 46 -6.764 -5.136 -1.997 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.304 -3.557 0.461 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.942 -3.029 -2.036 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -8.139 -2.104 -0.561 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.824 -2.904 -3.314 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.492 -0.486 0.130 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.957 -1.460 -3.970 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.620 0.965 -0.527 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.355 0.484 -2.583 1.00 0.00 H new ATOM 545 N LYS A 47 -8.115 -4.691 1.650 1.00 0.00 N ATOM 546 CA LYS A 47 -9.202 -5.280 2.408 1.00 0.00 C ATOM 547 C LYS A 47 -10.330 -4.272 2.588 1.00 0.00 C ATOM 548 O LYS A 47 -10.376 -3.537 3.573 1.00 0.00 O ATOM 549 CB LYS A 47 -8.703 -5.774 3.770 1.00 0.00 C ATOM 550 CG LYS A 47 -7.667 -6.884 3.672 1.00 0.00 C ATOM 551 CD LYS A 47 -7.264 -7.422 5.042 1.00 0.00 C ATOM 552 CE LYS A 47 -8.332 -8.328 5.651 1.00 0.00 C ATOM 553 NZ LYS A 47 -9.540 -7.584 6.098 1.00 0.00 N ATOM 0 H LYS A 47 -7.317 -4.400 2.214 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.586 -6.135 1.852 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.273 -4.935 4.317 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.553 -6.132 4.351 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -8.066 -7.698 3.067 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.783 -6.508 3.157 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.330 -7.977 4.951 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -7.074 -6.586 5.715 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.625 -9.079 4.917 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.906 -8.862 6.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.914 -8.019 6.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -9.287 -6.593 6.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -10.265 -7.619 5.353 1.00 0.00 H new ATOM 650 N GLU A 55 -9.755 4.551 6.541 1.00 0.00 N ATOM 651 CA GLU A 55 -8.597 3.813 6.065 1.00 0.00 C ATOM 652 C GLU A 55 -9.006 2.455 5.499 1.00 0.00 C ATOM 653 O GLU A 55 -10.125 1.980 5.721 1.00 0.00 O ATOM 654 CB GLU A 55 -7.595 3.618 7.206 1.00 0.00 C ATOM 655 CG GLU A 55 -7.203 4.910 7.904 1.00 0.00 C ATOM 656 CD GLU A 55 -6.324 4.676 9.117 1.00 0.00 C ATOM 657 OE1 GLU A 55 -6.702 3.856 9.987 1.00 0.00 O ATOM 658 OE2 GLU A 55 -5.250 5.310 9.210 1.00 0.00 O ATOM 0 HA GLU A 55 -8.131 4.391 5.267 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -8.022 2.934 7.940 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -6.697 3.142 6.812 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.678 5.554 7.199 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -8.104 5.441 8.210 1.00 0.00 H new ATOM 665 N LYS A 56 -8.098 1.864 4.743 1.00 0.00 N ATOM 666 CA LYS A 56 -8.255 0.518 4.210 1.00 0.00 C ATOM 667 C LYS A 56 -7.075 -0.318 4.669 1.00 0.00 C ATOM 668 O LYS A 56 -5.983 0.206 4.811 1.00 0.00 O ATOM 669 CB LYS A 56 -8.290 0.548 2.676 1.00 0.00 C ATOM 670 CG LYS A 56 -9.486 1.282 2.100 1.00 0.00 C ATOM 671 CD LYS A 56 -9.472 1.271 0.578 1.00 0.00 C ATOM 672 CE LYS A 56 -9.801 -0.106 0.018 1.00 0.00 C ATOM 673 NZ LYS A 56 -9.992 -0.081 -1.458 1.00 0.00 N ATOM 0 H LYS A 56 -7.219 2.309 4.477 1.00 0.00 H new ATOM 0 HA LYS A 56 -9.192 0.092 4.569 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -7.377 1.019 2.311 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -8.291 -0.476 2.303 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -10.405 0.819 2.459 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -9.488 2.312 2.457 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -10.193 1.997 0.203 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -8.490 1.583 0.222 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -8.998 -0.799 0.267 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -10.706 -0.483 0.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -10.214 -1.039 -1.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -10.776 0.560 -1.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -9.120 0.254 -1.915 1.00 0.00 H new ATOM 687 N ILE A 57 -7.266 -1.597 4.921 1.00 0.00 N ATOM 688 CA ILE A 57 -6.133 -2.428 5.289 1.00 0.00 C ATOM 689 C ILE A 57 -5.523 -3.066 4.053 1.00 0.00 C ATOM 690 O ILE A 57 -6.112 -3.959 3.443 1.00 0.00 O ATOM 691 CB ILE A 57 -6.501 -3.525 6.309 1.00 0.00 C ATOM 692 CG1 ILE A 57 -7.116 -2.899 7.566 1.00 0.00 C ATOM 693 CG2 ILE A 57 -5.269 -4.351 6.667 1.00 0.00 C ATOM 694 CD1 ILE A 57 -6.212 -1.891 8.250 1.00 0.00 C ATOM 0 H ILE A 57 -8.166 -2.075 4.881 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.407 -1.770 5.767 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.240 -4.188 5.858 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -8.052 -2.410 7.297 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -7.362 -3.692 8.273 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -5.544 -5.121 7.388 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -4.872 -4.821 5.767 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.509 -3.702 7.102 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.714 -1.491 9.131 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.285 -2.379 8.551 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.986 -1.078 7.560 1.00 0.00 H new ATOM 706 N ALA A 58 -4.360 -2.580 3.669 1.00 0.00 N ATOM 707 CA ALA A 58 -3.614 -3.177 2.587 1.00 0.00 C ATOM 708 C ALA A 58 -2.934 -4.438 3.104 1.00 0.00 C ATOM 709 O ALA A 58 -2.478 -4.468 4.242 1.00 0.00 O ATOM 710 CB ALA A 58 -2.588 -2.197 2.037 1.00 0.00 C ATOM 0 H ALA A 58 -3.912 -1.769 4.095 1.00 0.00 H new ATOM 0 HA ALA A 58 -4.290 -3.434 1.772 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -2.037 -2.667 1.222 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.097 -1.308 1.665 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.894 -1.914 2.829 1.00 0.00 H new ATOM 716 N HIS A 59 -2.896 -5.487 2.311 1.00 0.00 N ATOM 717 CA HIS A 59 -2.240 -6.704 2.734 1.00 0.00 C ATOM 718 C HIS A 59 -1.084 -7.010 1.802 1.00 0.00 C ATOM 719 O HIS A 59 -1.289 -7.368 0.643 1.00 0.00 O ATOM 720 CB HIS A 59 -3.229 -7.876 2.784 1.00 0.00 C ATOM 721 CG HIS A 59 -2.648 -9.127 3.383 1.00 0.00 C ATOM 722 ND1 HIS A 59 -2.863 -9.520 4.689 1.00 0.00 N ATOM 723 CD2 HIS A 59 -1.856 -10.078 2.839 1.00 0.00 C ATOM 724 CE1 HIS A 59 -2.230 -10.656 4.915 1.00 0.00 C ATOM 725 NE2 HIS A 59 -1.612 -11.014 3.810 1.00 0.00 N ATOM 0 H HIS A 59 -3.308 -5.522 1.378 1.00 0.00 H new ATOM 0 HA HIS A 59 -1.853 -6.561 3.743 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -4.104 -7.578 3.362 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -3.574 -8.093 1.773 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -1.484 -10.097 1.825 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -2.221 -11.199 5.848 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -1.043 -11.853 3.695 1.00 0.00 H new ATOM 734 N ILE A 60 0.123 -6.858 2.316 1.00 0.00 N ATOM 735 CA ILE A 60 1.322 -7.128 1.540 1.00 0.00 C ATOM 736 C ILE A 60 1.703 -8.590 1.706 1.00 0.00 C ATOM 737 O ILE A 60 1.451 -9.179 2.759 1.00 0.00 O ATOM 738 CB ILE A 60 2.492 -6.216 1.970 1.00 0.00 C ATOM 739 CG1 ILE A 60 2.059 -4.748 1.904 1.00 0.00 C ATOM 740 CG2 ILE A 60 3.717 -6.453 1.091 1.00 0.00 C ATOM 741 CD1 ILE A 60 3.145 -3.781 2.308 1.00 0.00 C ATOM 0 H ILE A 60 0.300 -6.548 3.271 1.00 0.00 H new ATOM 0 HA ILE A 60 1.113 -6.917 0.491 1.00 0.00 H new ATOM 0 HB ILE A 60 2.764 -6.459 2.997 1.00 0.00 H new ATOM 0 HG12 ILE A 60 1.738 -4.518 0.888 1.00 0.00 H new ATOM 0 HG13 ILE A 60 1.195 -4.603 2.552 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.528 -5.799 1.413 1.00 0.00 H new ATOM 0 HG22 ILE A 60 4.032 -7.493 1.179 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.467 -6.236 0.052 1.00 0.00 H new ATOM 0 HD11 ILE A 60 2.768 -2.761 2.237 1.00 0.00 H new ATOM 0 HD12 ILE A 60 3.450 -3.985 3.334 1.00 0.00 H new ATOM 0 HD13 ILE A 60 4.002 -3.898 1.644 1.00 0.00 H new ATOM 753 N MET A 61 2.281 -9.184 0.672 1.00 0.00 N ATOM 754 CA MET A 61 2.516 -10.617 0.669 1.00 0.00 C ATOM 755 C MET A 61 3.945 -10.945 0.280 1.00 0.00 C ATOM 756 O MET A 61 4.492 -10.357 -0.659 1.00 0.00 O ATOM 757 CB MET A 61 1.557 -11.307 -0.292 1.00 0.00 C ATOM 758 CG MET A 61 0.109 -11.055 0.047 1.00 0.00 C ATOM 759 SD MET A 61 -1.017 -12.096 -0.894 1.00 0.00 S ATOM 760 CE MET A 61 -2.565 -11.576 -0.177 1.00 0.00 C ATOM 0 H MET A 61 2.593 -8.699 -0.169 1.00 0.00 H new ATOM 0 HA MET A 61 2.344 -10.980 1.682 1.00 0.00 H new ATOM 0 HB2 MET A 61 1.754 -10.960 -1.306 1.00 0.00 H new ATOM 0 HB3 MET A 61 1.747 -12.380 -0.280 1.00 0.00 H new ATOM 0 HG2 MET A 61 -0.046 -11.229 1.112 1.00 0.00 H new ATOM 0 HG3 MET A 61 -0.127 -10.008 -0.142 1.00 0.00 H new ATOM 0 HE1 MET A 61 -3.390 -11.940 -0.789 1.00 0.00 H new ATOM 0 HE2 MET A 61 -2.654 -11.982 0.831 1.00 0.00 H new ATOM 0 HE3 MET A 61 -2.599 -10.487 -0.134 1.00 0.00 H new ATOM 770 N GLY A 62 4.538 -11.888 0.995 1.00 0.00 N ATOM 771 CA GLY A 62 5.878 -12.326 0.684 1.00 0.00 C ATOM 772 C GLY A 62 6.734 -12.471 1.920 1.00 0.00 C ATOM 773 O GLY A 62 6.285 -13.011 2.930 1.00 0.00 O ATOM 0 H GLY A 62 4.109 -12.360 1.791 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.834 -13.281 0.161 1.00 0.00 H new ATOM 0 HA3 GLY A 62 6.343 -11.612 0.004 1.00 0.00 H new ATOM 777 N PRO A 63 7.969 -11.970 1.863 1.00 0.00 N ATOM 778 CA PRO A 63 8.942 -12.098 2.943 1.00 0.00 C ATOM 779 C PRO A 63 8.728 -11.065 4.042 1.00 0.00 C ATOM 780 O PRO A 63 8.429 -9.917 3.740 1.00 0.00 O ATOM 781 CB PRO A 63 10.288 -11.842 2.250 1.00 0.00 C ATOM 782 CG PRO A 63 9.977 -11.576 0.805 1.00 0.00 C ATOM 783 CD PRO A 63 8.522 -11.221 0.739 1.00 0.00 C ATOM 0 HA PRO A 63 8.870 -13.069 3.433 1.00 0.00 H new ATOM 0 HB2 PRO A 63 10.801 -10.992 2.700 1.00 0.00 H new ATOM 0 HB3 PRO A 63 10.948 -12.703 2.353 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.592 -10.763 0.419 1.00 0.00 H new ATOM 0 HG3 PRO A 63 10.190 -12.454 0.195 1.00 0.00 H new ATOM 0 HD2 PRO A 63 8.360 -10.148 0.846 1.00 0.00 H new ATOM 0 HD3 PRO A 63 8.073 -11.519 -0.209 1.00 0.00 H new ATOM 791 N PRO A 64 8.875 -11.441 5.321 1.00 0.00 N ATOM 792 CA PRO A 64 8.588 -10.534 6.444 1.00 0.00 C ATOM 793 C PRO A 64 9.276 -9.171 6.302 1.00 0.00 C ATOM 794 O PRO A 64 8.618 -8.131 6.380 1.00 0.00 O ATOM 795 CB PRO A 64 9.133 -11.291 7.654 1.00 0.00 C ATOM 796 CG PRO A 64 9.063 -12.726 7.261 1.00 0.00 C ATOM 797 CD PRO A 64 9.328 -12.766 5.780 1.00 0.00 C ATOM 0 HA PRO A 64 7.526 -10.297 6.512 1.00 0.00 H new ATOM 0 HB2 PRO A 64 10.156 -10.992 7.881 1.00 0.00 H new ATOM 0 HB3 PRO A 64 8.538 -11.095 8.546 1.00 0.00 H new ATOM 0 HG2 PRO A 64 9.801 -13.316 7.805 1.00 0.00 H new ATOM 0 HG3 PRO A 64 8.085 -13.147 7.493 1.00 0.00 H new ATOM 0 HD2 PRO A 64 10.384 -12.928 5.564 1.00 0.00 H new ATOM 0 HD3 PRO A 64 8.777 -13.571 5.294 1.00 0.00 H new ATOM 805 N ASP A 65 10.580 -9.183 6.030 1.00 0.00 N ATOM 806 CA ASP A 65 11.347 -7.944 5.886 1.00 0.00 C ATOM 807 C ASP A 65 10.931 -7.197 4.630 1.00 0.00 C ATOM 808 O ASP A 65 10.814 -5.973 4.631 1.00 0.00 O ATOM 809 CB ASP A 65 12.850 -8.230 5.835 1.00 0.00 C ATOM 810 CG ASP A 65 13.669 -6.982 5.544 1.00 0.00 C ATOM 811 OD1 ASP A 65 14.043 -6.269 6.498 1.00 0.00 O ATOM 812 OD2 ASP A 65 13.947 -6.706 4.357 1.00 0.00 O ATOM 0 H ASP A 65 11.128 -10.034 5.905 1.00 0.00 H new ATOM 0 HA ASP A 65 11.136 -7.324 6.758 1.00 0.00 H new ATOM 0 HB2 ASP A 65 13.168 -8.656 6.786 1.00 0.00 H new ATOM 0 HB3 ASP A 65 13.049 -8.979 5.068 1.00 0.00 H new ATOM 817 N ARG A 66 10.702 -7.945 3.561 1.00 0.00 N ATOM 818 CA ARG A 66 10.272 -7.359 2.302 1.00 0.00 C ATOM 819 C ARG A 66 8.896 -6.729 2.455 1.00 0.00 C ATOM 820 O ARG A 66 8.638 -5.657 1.918 1.00 0.00 O ATOM 821 CB ARG A 66 10.255 -8.415 1.204 1.00 0.00 C ATOM 822 CG ARG A 66 9.710 -7.921 -0.126 1.00 0.00 C ATOM 823 CD ARG A 66 10.492 -6.719 -0.624 1.00 0.00 C ATOM 824 NE ARG A 66 11.912 -7.021 -0.806 1.00 0.00 N ATOM 825 CZ ARG A 66 12.748 -6.297 -1.549 1.00 0.00 C ATOM 826 NH1 ARG A 66 12.310 -5.227 -2.212 1.00 0.00 N ATOM 827 NH2 ARG A 66 14.019 -6.656 -1.634 1.00 0.00 N ATOM 0 H ARG A 66 10.807 -8.959 3.541 1.00 0.00 H new ATOM 0 HA ARG A 66 10.980 -6.580 2.021 1.00 0.00 H new ATOM 0 HB2 ARG A 66 11.270 -8.784 1.054 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.655 -9.261 1.538 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.760 -8.722 -0.863 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.659 -7.655 -0.016 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.070 -6.380 -1.570 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.385 -5.898 0.085 1.00 0.00 H new ATOM 0 HE ARG A 66 12.288 -7.842 -0.332 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.328 -4.957 -2.153 1.00 0.00 H new ATOM 0 HH12 ARG A 66 12.957 -4.678 -2.779 1.00 0.00 H new ATOM 0 HH21 ARG A 66 14.351 -7.480 -1.133 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.667 -6.108 -2.200 1.00 0.00 H new ATOM 841 N CYS A 67 8.022 -7.403 3.184 1.00 0.00 N ATOM 842 CA CYS A 67 6.723 -6.842 3.526 1.00 0.00 C ATOM 843 C CYS A 67 6.895 -5.545 4.314 1.00 0.00 C ATOM 844 O CYS A 67 6.243 -4.554 4.020 1.00 0.00 O ATOM 845 CB CYS A 67 5.893 -7.848 4.327 1.00 0.00 C ATOM 846 SG CYS A 67 5.384 -9.307 3.386 1.00 0.00 S ATOM 0 H CYS A 67 8.187 -8.340 3.551 1.00 0.00 H new ATOM 0 HA CYS A 67 6.191 -6.620 2.601 1.00 0.00 H new ATOM 0 HB2 CYS A 67 6.471 -8.171 5.193 1.00 0.00 H new ATOM 0 HB3 CYS A 67 5.003 -7.346 4.707 1.00 0.00 H new ATOM 0 HG CYS A 67 6.418 -10.065 3.167 1.00 0.00 H new ATOM 852 N GLU A 68 7.792 -5.552 5.296 1.00 0.00 N ATOM 853 CA GLU A 68 8.079 -4.355 6.087 1.00 0.00 C ATOM 854 C GLU A 68 8.660 -3.241 5.214 1.00 0.00 C ATOM 855 O GLU A 68 8.371 -2.058 5.419 1.00 0.00 O ATOM 856 CB GLU A 68 9.051 -4.680 7.223 1.00 0.00 C ATOM 857 CG GLU A 68 8.491 -5.645 8.255 1.00 0.00 C ATOM 858 CD GLU A 68 9.466 -5.918 9.383 1.00 0.00 C ATOM 859 OE1 GLU A 68 9.620 -5.043 10.260 1.00 0.00 O ATOM 860 OE2 GLU A 68 10.093 -7.000 9.391 1.00 0.00 O ATOM 0 H GLU A 68 8.334 -6.373 5.565 1.00 0.00 H new ATOM 0 HA GLU A 68 7.137 -4.007 6.511 1.00 0.00 H new ATOM 0 HB2 GLU A 68 9.961 -5.104 6.799 1.00 0.00 H new ATOM 0 HB3 GLU A 68 9.334 -3.753 7.722 1.00 0.00 H new ATOM 0 HG2 GLU A 68 7.569 -5.236 8.667 1.00 0.00 H new ATOM 0 HG3 GLU A 68 8.233 -6.585 7.767 1.00 0.00 H new ATOM 867 N HIS A 69 9.479 -3.623 4.241 1.00 0.00 N ATOM 868 CA HIS A 69 10.076 -2.667 3.317 1.00 0.00 C ATOM 869 C HIS A 69 8.999 -2.086 2.407 1.00 0.00 C ATOM 870 O HIS A 69 8.919 -0.876 2.213 1.00 0.00 O ATOM 871 CB HIS A 69 11.164 -3.348 2.476 1.00 0.00 C ATOM 872 CG HIS A 69 12.102 -2.395 1.793 1.00 0.00 C ATOM 873 ND1 HIS A 69 13.450 -2.642 1.664 1.00 0.00 N ATOM 874 CD2 HIS A 69 11.888 -1.190 1.209 1.00 0.00 C ATOM 875 CE1 HIS A 69 14.022 -1.637 1.033 1.00 0.00 C ATOM 876 NE2 HIS A 69 13.098 -0.741 0.747 1.00 0.00 N ATOM 0 H HIS A 69 9.746 -4.593 4.071 1.00 0.00 H new ATOM 0 HA HIS A 69 10.533 -1.860 3.890 1.00 0.00 H new ATOM 0 HB2 HIS A 69 11.743 -4.011 3.119 1.00 0.00 H new ATOM 0 HB3 HIS A 69 10.686 -3.973 1.722 1.00 0.00 H new ATOM 0 HD2 HIS A 69 10.940 -0.679 1.124 1.00 0.00 H new ATOM 0 HE1 HIS A 69 15.072 -1.560 0.791 1.00 0.00 H new ATOM 0 HE2 HIS A 69 13.257 0.142 0.261 1.00 0.00 H new ATOM 885 N ALA A 70 8.169 -2.964 1.865 1.00 0.00 N ATOM 886 CA ALA A 70 7.070 -2.562 1.002 1.00 0.00 C ATOM 887 C ALA A 70 6.064 -1.724 1.783 1.00 0.00 C ATOM 888 O ALA A 70 5.402 -0.846 1.229 1.00 0.00 O ATOM 889 CB ALA A 70 6.406 -3.791 0.396 1.00 0.00 C ATOM 0 H ALA A 70 8.238 -3.971 2.010 1.00 0.00 H new ATOM 0 HA ALA A 70 7.460 -1.949 0.190 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.584 -3.480 -0.249 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.137 -4.347 -0.191 1.00 0.00 H new ATOM 0 HB3 ALA A 70 6.021 -4.427 1.193 1.00 0.00 H new ATOM 895 N ALA A 71 5.976 -1.999 3.079 1.00 0.00 N ATOM 896 CA ALA A 71 5.138 -1.233 3.978 1.00 0.00 C ATOM 897 C ALA A 71 5.609 0.201 4.014 1.00 0.00 C ATOM 898 O ALA A 71 4.804 1.125 3.989 1.00 0.00 O ATOM 899 CB ALA A 71 5.157 -1.822 5.378 1.00 0.00 C ATOM 0 H ALA A 71 6.485 -2.759 3.530 1.00 0.00 H new ATOM 0 HA ALA A 71 4.113 -1.271 3.609 1.00 0.00 H new ATOM 0 HB1 ALA A 71 4.519 -1.227 6.032 1.00 0.00 H new ATOM 0 HB2 ALA A 71 4.788 -2.847 5.346 1.00 0.00 H new ATOM 0 HB3 ALA A 71 6.177 -1.815 5.762 1.00 0.00 H new ATOM 905 N ARG A 72 6.926 0.390 4.053 1.00 0.00 N ATOM 906 CA ARG A 72 7.465 1.734 4.074 1.00 0.00 C ATOM 907 C ARG A 72 7.398 2.363 2.689 1.00 0.00 C ATOM 908 O ARG A 72 7.377 3.578 2.568 1.00 0.00 O ATOM 909 CB ARG A 72 8.900 1.804 4.603 1.00 0.00 C ATOM 910 CG ARG A 72 9.383 3.245 4.714 1.00 0.00 C ATOM 911 CD ARG A 72 10.849 3.359 5.060 1.00 0.00 C ATOM 912 NE ARG A 72 11.326 4.731 4.858 1.00 0.00 N ATOM 913 CZ ARG A 72 12.464 5.214 5.346 1.00 0.00 C ATOM 914 NH1 ARG A 72 13.216 4.475 6.153 1.00 0.00 N ATOM 915 NH2 ARG A 72 12.835 6.457 5.048 1.00 0.00 N ATOM 0 H ARG A 72 7.621 -0.357 4.070 1.00 0.00 H new ATOM 0 HA ARG A 72 6.840 2.297 4.768 1.00 0.00 H new ATOM 0 HB2 ARG A 72 8.953 1.325 5.581 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.561 1.247 3.939 1.00 0.00 H new ATOM 0 HG2 ARG A 72 9.199 3.756 3.769 1.00 0.00 H new ATOM 0 HG3 ARG A 72 8.796 3.760 5.475 1.00 0.00 H new ATOM 0 HD2 ARG A 72 11.007 3.063 6.097 1.00 0.00 H new ATOM 0 HD3 ARG A 72 11.428 2.673 4.441 1.00 0.00 H new ATOM 0 HE ARG A 72 10.743 5.359 4.304 1.00 0.00 H new ATOM 0 HH11 ARG A 72 12.921 3.531 6.402 1.00 0.00 H new ATOM 0 HH12 ARG A 72 14.088 4.852 6.524 1.00 0.00 H new ATOM 0 HH21 ARG A 72 12.247 7.035 4.447 1.00 0.00 H new ATOM 0 HH22 ARG A 72 13.708 6.832 5.420 1.00 0.00 H new ATOM 929 N ILE A 73 7.372 1.547 1.645 1.00 0.00 N ATOM 930 CA ILE A 73 7.155 2.071 0.301 1.00 0.00 C ATOM 931 C ILE A 73 5.827 2.829 0.274 1.00 0.00 C ATOM 932 O ILE A 73 5.756 3.988 -0.143 1.00 0.00 O ATOM 933 CB ILE A 73 7.137 0.953 -0.772 1.00 0.00 C ATOM 934 CG1 ILE A 73 8.493 0.239 -0.843 1.00 0.00 C ATOM 935 CG2 ILE A 73 6.776 1.525 -2.135 1.00 0.00 C ATOM 936 CD1 ILE A 73 8.559 -0.847 -1.904 1.00 0.00 C ATOM 0 H ILE A 73 7.496 0.536 1.698 1.00 0.00 H new ATOM 0 HA ILE A 73 7.985 2.735 0.061 1.00 0.00 H new ATOM 0 HB ILE A 73 6.379 0.225 -0.484 1.00 0.00 H new ATOM 0 HG12 ILE A 73 9.271 0.976 -1.042 1.00 0.00 H new ATOM 0 HG13 ILE A 73 8.712 -0.202 0.129 1.00 0.00 H new ATOM 0 HG21 ILE A 73 6.769 0.725 -2.875 1.00 0.00 H new ATOM 0 HG22 ILE A 73 5.789 1.984 -2.087 1.00 0.00 H new ATOM 0 HG23 ILE A 73 7.512 2.277 -2.421 1.00 0.00 H new ATOM 0 HD11 ILE A 73 9.548 -1.306 -1.894 1.00 0.00 H new ATOM 0 HD12 ILE A 73 7.805 -1.606 -1.696 1.00 0.00 H new ATOM 0 HD13 ILE A 73 8.372 -0.409 -2.885 1.00 0.00 H new ATOM 948 N ILE A 74 4.792 2.166 0.769 1.00 0.00 N ATOM 949 CA ILE A 74 3.463 2.750 0.857 1.00 0.00 C ATOM 950 C ILE A 74 3.430 3.871 1.903 1.00 0.00 C ATOM 951 O ILE A 74 2.917 4.956 1.647 1.00 0.00 O ATOM 952 CB ILE A 74 2.420 1.667 1.217 1.00 0.00 C ATOM 953 CG1 ILE A 74 2.457 0.542 0.181 1.00 0.00 C ATOM 954 CG2 ILE A 74 1.023 2.269 1.295 1.00 0.00 C ATOM 955 CD1 ILE A 74 1.779 -0.728 0.646 1.00 0.00 C ATOM 0 H ILE A 74 4.850 1.210 1.120 1.00 0.00 H new ATOM 0 HA ILE A 74 3.215 3.173 -0.117 1.00 0.00 H new ATOM 0 HB ILE A 74 2.669 1.256 2.196 1.00 0.00 H new ATOM 0 HG12 ILE A 74 1.977 0.886 -0.735 1.00 0.00 H new ATOM 0 HG13 ILE A 74 3.495 0.321 -0.067 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.305 1.490 1.549 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.003 3.045 2.061 1.00 0.00 H new ATOM 0 HG23 ILE A 74 0.760 2.704 0.331 1.00 0.00 H new ATOM 0 HD11 ILE A 74 1.843 -1.483 -0.138 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.273 -1.096 1.545 1.00 0.00 H new ATOM 0 HD13 ILE A 74 0.732 -0.522 0.866 1.00 0.00 H new ATOM 967 N ASN A 75 4.013 3.598 3.066 1.00 0.00 N ATOM 968 CA ASN A 75 4.010 4.526 4.202 1.00 0.00 C ATOM 969 C ASN A 75 4.697 5.844 3.857 1.00 0.00 C ATOM 970 O ASN A 75 4.170 6.927 4.125 1.00 0.00 O ATOM 971 CB ASN A 75 4.725 3.877 5.389 1.00 0.00 C ATOM 972 CG ASN A 75 4.592 4.669 6.673 1.00 0.00 C ATOM 973 OD1 ASN A 75 3.630 5.412 6.866 1.00 0.00 O ATOM 974 ND2 ASN A 75 5.548 4.499 7.572 1.00 0.00 N ATOM 0 H ASN A 75 4.504 2.724 3.252 1.00 0.00 H new ATOM 0 HA ASN A 75 2.973 4.744 4.456 1.00 0.00 H new ATOM 0 HB2 ASN A 75 4.322 2.876 5.544 1.00 0.00 H new ATOM 0 HB3 ASN A 75 5.782 3.762 5.149 1.00 0.00 H new ATOM 0 HD21 ASN A 75 5.504 4.993 8.463 1.00 0.00 H new ATOM 0 HD22 ASN A 75 6.329 3.874 7.374 1.00 0.00 H new ATOM 981 N ASP A 76 5.879 5.738 3.269 1.00 0.00 N ATOM 982 CA ASP A 76 6.664 6.908 2.877 1.00 0.00 C ATOM 983 C ASP A 76 5.906 7.707 1.819 1.00 0.00 C ATOM 984 O ASP A 76 5.947 8.937 1.794 1.00 0.00 O ATOM 985 CB ASP A 76 8.035 6.471 2.343 1.00 0.00 C ATOM 986 CG ASP A 76 9.071 7.578 2.359 1.00 0.00 C ATOM 987 OD1 ASP A 76 9.001 8.481 1.501 1.00 0.00 O ATOM 988 OD2 ASP A 76 9.988 7.529 3.211 1.00 0.00 O ATOM 0 H ASP A 76 6.323 4.846 3.049 1.00 0.00 H new ATOM 0 HA ASP A 76 6.822 7.542 3.749 1.00 0.00 H new ATOM 0 HB2 ASP A 76 8.399 5.635 2.940 1.00 0.00 H new ATOM 0 HB3 ASP A 76 7.919 6.107 1.322 1.00 0.00 H new ATOM 993 N LEU A 77 5.193 6.995 0.956 1.00 0.00 N ATOM 994 CA LEU A 77 4.320 7.629 -0.025 1.00 0.00 C ATOM 995 C LEU A 77 3.208 8.385 0.704 1.00 0.00 C ATOM 996 O LEU A 77 2.900 9.534 0.383 1.00 0.00 O ATOM 997 CB LEU A 77 3.740 6.554 -0.963 1.00 0.00 C ATOM 998 CG LEU A 77 3.063 7.049 -2.251 1.00 0.00 C ATOM 999 CD1 LEU A 77 2.913 5.899 -3.235 1.00 0.00 C ATOM 1000 CD2 LEU A 77 1.694 7.649 -1.963 1.00 0.00 C ATOM 0 H LEU A 77 5.202 5.976 0.915 1.00 0.00 H new ATOM 0 HA LEU A 77 4.883 8.341 -0.628 1.00 0.00 H new ATOM 0 HB2 LEU A 77 4.547 5.876 -1.242 1.00 0.00 H new ATOM 0 HB3 LEU A 77 3.013 5.969 -0.400 1.00 0.00 H new ATOM 0 HG LEU A 77 3.695 7.825 -2.682 1.00 0.00 H new ATOM 0 HD11 LEU A 77 2.432 6.259 -4.145 1.00 0.00 H new ATOM 0 HD12 LEU A 77 3.897 5.498 -3.479 1.00 0.00 H new ATOM 0 HD13 LEU A 77 2.302 5.115 -2.788 1.00 0.00 H new ATOM 0 HD21 LEU A 77 1.243 7.989 -2.895 1.00 0.00 H new ATOM 0 HD22 LEU A 77 1.055 6.894 -1.505 1.00 0.00 H new ATOM 0 HD23 LEU A 77 1.803 8.494 -1.283 1.00 0.00 H new ATOM 1012 N LEU A 78 2.635 7.738 1.711 1.00 0.00 N ATOM 1013 CA LEU A 78 1.543 8.315 2.483 1.00 0.00 C ATOM 1014 C LEU A 78 1.983 9.568 3.235 1.00 0.00 C ATOM 1015 O LEU A 78 1.225 10.526 3.341 1.00 0.00 O ATOM 1016 CB LEU A 78 0.989 7.290 3.475 1.00 0.00 C ATOM 1017 CG LEU A 78 0.431 6.013 2.846 1.00 0.00 C ATOM 1018 CD1 LEU A 78 -0.044 5.055 3.922 1.00 0.00 C ATOM 1019 CD2 LEU A 78 -0.701 6.337 1.888 1.00 0.00 C ATOM 0 H LEU A 78 2.912 6.804 2.014 1.00 0.00 H new ATOM 0 HA LEU A 78 0.762 8.598 1.777 1.00 0.00 H new ATOM 0 HB2 LEU A 78 1.782 7.017 4.172 1.00 0.00 H new ATOM 0 HB3 LEU A 78 0.200 7.763 4.060 1.00 0.00 H new ATOM 0 HG LEU A 78 1.230 5.532 2.282 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.438 4.152 3.457 1.00 0.00 H new ATOM 0 HD12 LEU A 78 0.792 4.794 4.571 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -0.827 5.530 4.512 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -1.084 5.414 1.452 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -1.502 6.842 2.428 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -0.332 6.988 1.095 1.00 0.00 H new