USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=9 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 Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -164:sc= 1.22 (180deg=0.853) USER MOD Single : A 37 GLN : amide:sc= -0.912 K(o=-0.91,f=-4.9!) USER MOD Single : A 38 ASN : amide:sc= -0.0591 X(o=-0.059,f=0) USER MOD Single : A 45 GLN : amide:sc= 0.145 K(o=0.15,f=-8.1!) USER MOD Single : A 47 LYS NZ :NH3+ -171:sc=-0.000228 (180deg=-0.0839) USER MOD Single : A 56 LYS NZ :NH3+ 166:sc= -0.0375 (180deg=-0.31) USER MOD Single : A 59 HIS : no HE2:sc= 1.01 K(o=1,f=-5.6!) USER MOD Single : A 61 MET CE :methyl -161:sc= -0.155 (180deg=-0.662) USER MOD Single : A 67 CYS SG : rot 55:sc= 1.13 USER MOD Single : A 69 HIS :FLIP no HD1:sc= -0.0655 F(o=-0.59,f=-0.066) USER MOD Single : A 75 ASN : amide:sc= -0.126 X(o=-0.13,f=-0.4!) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 13 1.341 -8.775 5.824 1.00 0.00 N ATOM 9 CA ILE A 13 1.008 -7.756 6.816 1.00 0.00 C ATOM 10 C ILE A 13 -0.306 -7.061 6.474 1.00 0.00 C ATOM 11 O ILE A 13 -0.798 -7.151 5.344 1.00 0.00 O ATOM 12 CB ILE A 13 2.100 -6.668 6.930 1.00 0.00 C ATOM 13 CG1 ILE A 13 2.292 -5.961 5.590 1.00 0.00 C ATOM 14 CG2 ILE A 13 3.421 -7.247 7.412 1.00 0.00 C ATOM 15 CD1 ILE A 13 3.275 -4.817 5.660 1.00 0.00 C ATOM 0 HA ILE A 13 0.924 -8.285 7.766 1.00 0.00 H new ATOM 0 HB ILE A 13 1.764 -5.942 7.670 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.637 -6.684 4.851 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.330 -5.585 5.243 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.164 -6.452 7.480 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.283 -7.699 8.394 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.764 -8.005 6.708 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.367 -4.356 4.677 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.920 -4.076 6.376 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.248 -5.192 5.978 1.00 0.00 H new ATOM 27 N ASP A 14 -0.851 -6.357 7.457 1.00 0.00 N ATOM 28 CA ASP A 14 -2.051 -5.555 7.276 1.00 0.00 C ATOM 29 C ASP A 14 -1.720 -4.103 7.589 1.00 0.00 C ATOM 30 O ASP A 14 -1.421 -3.763 8.736 1.00 0.00 O ATOM 31 CB ASP A 14 -3.181 -6.042 8.188 1.00 0.00 C ATOM 32 CG ASP A 14 -3.694 -7.419 7.810 1.00 0.00 C ATOM 33 OD1 ASP A 14 -4.395 -7.537 6.780 1.00 0.00 O ATOM 34 OD2 ASP A 14 -3.397 -8.393 8.538 1.00 0.00 O ATOM 0 H ASP A 14 -0.472 -6.327 8.403 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.391 -5.650 6.245 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.826 -6.062 9.218 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.005 -5.330 8.149 1.00 0.00 H new ATOM 39 N VAL A 15 -1.761 -3.261 6.570 1.00 0.00 N ATOM 40 CA VAL A 15 -1.267 -1.892 6.679 1.00 0.00 C ATOM 41 C VAL A 15 -2.394 -0.874 6.551 1.00 0.00 C ATOM 42 O VAL A 15 -3.155 -0.899 5.586 1.00 0.00 O ATOM 43 CB VAL A 15 -0.217 -1.591 5.588 1.00 0.00 C ATOM 44 CG1 VAL A 15 0.963 -0.834 6.174 1.00 0.00 C ATOM 45 CG2 VAL A 15 0.240 -2.869 4.910 1.00 0.00 C ATOM 0 H VAL A 15 -2.133 -3.500 5.651 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.813 -1.806 7.666 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.683 -0.959 4.832 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.692 -0.632 5.389 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.616 0.108 6.599 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.429 -1.435 6.955 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.979 -2.631 4.145 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.685 -3.535 5.650 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.615 -3.361 4.447 1.00 0.00 H new ATOM 55 N PRO A 16 -2.503 0.041 7.521 1.00 0.00 N ATOM 56 CA PRO A 16 -3.486 1.126 7.487 1.00 0.00 C ATOM 57 C PRO A 16 -3.141 2.173 6.432 1.00 0.00 C ATOM 58 O PRO A 16 -2.229 2.983 6.620 1.00 0.00 O ATOM 59 CB PRO A 16 -3.406 1.746 8.889 1.00 0.00 C ATOM 60 CG PRO A 16 -2.572 0.812 9.702 1.00 0.00 C ATOM 61 CD PRO A 16 -1.684 0.087 8.734 1.00 0.00 C ATOM 0 HA PRO A 16 -4.480 0.760 7.230 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.958 2.739 8.852 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.399 1.861 9.323 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.981 1.358 10.437 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.199 0.112 10.254 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.746 0.617 8.570 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.428 -0.912 9.088 1.00 0.00 H new ATOM 69 N VAL A 17 -3.870 2.153 5.331 1.00 0.00 N ATOM 70 CA VAL A 17 -3.643 3.096 4.250 1.00 0.00 C ATOM 71 C VAL A 17 -4.862 4.009 4.074 1.00 0.00 C ATOM 72 O VAL A 17 -5.962 3.550 3.779 1.00 0.00 O ATOM 73 CB VAL A 17 -3.302 2.368 2.919 1.00 0.00 C ATOM 74 CG1 VAL A 17 -4.427 1.446 2.468 1.00 0.00 C ATOM 75 CG2 VAL A 17 -2.966 3.375 1.828 1.00 0.00 C ATOM 0 H VAL A 17 -4.627 1.491 5.161 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.782 3.710 4.516 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.427 1.746 3.105 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.146 0.958 1.535 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.606 0.690 3.233 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.335 2.029 2.314 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.730 2.846 0.905 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.821 4.031 1.662 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.106 3.970 2.135 1.00 0.00 H new ATOM 85 N PRO A 18 -4.683 5.321 4.290 1.00 0.00 N ATOM 86 CA PRO A 18 -5.762 6.306 4.143 1.00 0.00 C ATOM 87 C PRO A 18 -6.386 6.254 2.754 1.00 0.00 C ATOM 88 O PRO A 18 -5.681 6.199 1.748 1.00 0.00 O ATOM 89 CB PRO A 18 -5.059 7.644 4.352 1.00 0.00 C ATOM 90 CG PRO A 18 -3.839 7.319 5.140 1.00 0.00 C ATOM 91 CD PRO A 18 -3.415 5.951 4.694 1.00 0.00 C ATOM 0 HA PRO A 18 -6.578 6.127 4.843 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.802 8.108 3.400 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.698 8.347 4.886 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.051 8.050 4.960 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.049 7.334 6.209 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.707 5.999 3.866 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.929 5.398 5.498 1.00 0.00 H new ATOM 99 N ARG A 19 -7.714 6.286 2.720 1.00 0.00 N ATOM 100 CA ARG A 19 -8.476 6.125 1.483 1.00 0.00 C ATOM 101 C ARG A 19 -8.168 7.240 0.494 1.00 0.00 C ATOM 102 O ARG A 19 -8.090 7.008 -0.711 1.00 0.00 O ATOM 103 CB ARG A 19 -9.973 6.109 1.786 1.00 0.00 C ATOM 104 CG ARG A 19 -10.392 5.016 2.755 1.00 0.00 C ATOM 105 CD ARG A 19 -11.860 5.136 3.117 1.00 0.00 C ATOM 106 NE ARG A 19 -12.171 6.462 3.642 1.00 0.00 N ATOM 107 CZ ARG A 19 -13.375 6.837 4.061 1.00 0.00 C ATOM 108 NH1 ARG A 19 -14.377 5.967 4.091 1.00 0.00 N ATOM 109 NH2 ARG A 19 -13.566 8.083 4.475 1.00 0.00 N ATOM 0 H ARG A 19 -8.294 6.424 3.548 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.184 5.176 1.033 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.261 7.076 2.198 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.522 5.984 0.853 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.204 4.039 2.309 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.786 5.076 3.659 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.471 4.939 2.236 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.117 4.380 3.859 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.415 7.145 3.690 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -14.225 5.004 3.791 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -15.299 6.262 4.414 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.791 8.746 4.470 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.488 8.378 4.798 1.00 0.00 H new ATOM 123 N HIS A 20 -8.002 8.452 1.009 1.00 0.00 N ATOM 124 CA HIS A 20 -7.662 9.594 0.170 1.00 0.00 C ATOM 125 C HIS A 20 -6.247 9.439 -0.382 1.00 0.00 C ATOM 126 O HIS A 20 -5.939 9.904 -1.481 1.00 0.00 O ATOM 127 CB HIS A 20 -7.776 10.897 0.968 1.00 0.00 C ATOM 128 CG HIS A 20 -7.626 12.132 0.134 1.00 0.00 C ATOM 129 ND1 HIS A 20 -6.499 12.927 0.158 1.00 0.00 N ATOM 130 CD2 HIS A 20 -8.475 12.714 -0.745 1.00 0.00 C ATOM 131 CE1 HIS A 20 -6.666 13.944 -0.671 1.00 0.00 C ATOM 132 NE2 HIS A 20 -7.856 13.837 -1.230 1.00 0.00 N ATOM 0 H HIS A 20 -8.097 8.669 2.001 1.00 0.00 H new ATOM 0 HA HIS A 20 -8.364 9.633 -0.663 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -8.745 10.923 1.467 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -7.015 10.902 1.748 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -9.459 12.359 -1.015 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.949 14.730 -0.859 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -8.251 14.484 -1.912 1.00 0.00 H new ATOM 141 N SER A 21 -5.396 8.775 0.387 1.00 0.00 N ATOM 142 CA SER A 21 -4.018 8.545 -0.011 1.00 0.00 C ATOM 143 C SER A 21 -3.926 7.374 -0.993 1.00 0.00 C ATOM 144 O SER A 21 -3.011 7.313 -1.814 1.00 0.00 O ATOM 145 CB SER A 21 -3.171 8.276 1.231 1.00 0.00 C ATOM 146 OG SER A 21 -3.293 9.341 2.162 1.00 0.00 O ATOM 0 H SER A 21 -5.640 8.384 1.297 1.00 0.00 H new ATOM 0 HA SER A 21 -3.639 9.433 -0.517 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.485 7.342 1.696 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.126 8.154 0.945 1.00 0.00 H new ATOM 0 HG SER A 21 -2.745 9.150 2.951 1.00 0.00 H new ATOM 152 N VAL A 22 -4.889 6.457 -0.910 1.00 0.00 N ATOM 153 CA VAL A 22 -4.963 5.323 -1.832 1.00 0.00 C ATOM 154 C VAL A 22 -5.004 5.804 -3.279 1.00 0.00 C ATOM 155 O VAL A 22 -4.390 5.204 -4.161 1.00 0.00 O ATOM 156 CB VAL A 22 -6.197 4.435 -1.541 1.00 0.00 C ATOM 157 CG1 VAL A 22 -6.446 3.442 -2.666 1.00 0.00 C ATOM 158 CG2 VAL A 22 -6.005 3.688 -0.236 1.00 0.00 C ATOM 0 H VAL A 22 -5.632 6.477 -0.211 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.065 4.724 -1.680 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.066 5.089 -1.465 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.320 2.835 -2.429 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.622 3.982 -3.596 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.575 2.796 -2.780 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.879 3.066 -0.041 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.119 3.057 -0.305 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.879 4.403 0.577 1.00 0.00 H new ATOM 168 N GLY A 23 -5.700 6.911 -3.507 1.00 0.00 N ATOM 169 CA GLY A 23 -5.779 7.484 -4.836 1.00 0.00 C ATOM 170 C GLY A 23 -4.410 7.821 -5.408 1.00 0.00 C ATOM 171 O GLY A 23 -4.216 7.790 -6.620 1.00 0.00 O ATOM 0 H GLY A 23 -6.214 7.424 -2.791 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.284 6.783 -5.501 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.388 8.388 -4.803 1.00 0.00 H new ATOM 175 N VAL A 24 -3.459 8.129 -4.533 1.00 0.00 N ATOM 176 CA VAL A 24 -2.105 8.460 -4.961 1.00 0.00 C ATOM 177 C VAL A 24 -1.247 7.197 -5.046 1.00 0.00 C ATOM 178 O VAL A 24 -0.415 7.061 -5.943 1.00 0.00 O ATOM 179 CB VAL A 24 -1.446 9.477 -4.005 1.00 0.00 C ATOM 180 CG1 VAL A 24 -0.065 9.882 -4.506 1.00 0.00 C ATOM 181 CG2 VAL A 24 -2.336 10.702 -3.835 1.00 0.00 C ATOM 0 H VAL A 24 -3.601 8.156 -3.523 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.173 8.914 -5.949 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.324 8.999 -3.033 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.377 10.599 -3.814 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.572 9.000 -4.570 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.155 10.337 -5.492 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.857 11.409 -3.158 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.491 11.176 -4.804 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.298 10.398 -3.421 1.00 0.00 H new ATOM 191 N VAL A 25 -1.466 6.272 -4.111 1.00 0.00 N ATOM 192 CA VAL A 25 -0.757 4.992 -4.110 1.00 0.00 C ATOM 193 C VAL A 25 -1.118 4.188 -5.355 1.00 0.00 C ATOM 194 O VAL A 25 -0.281 3.509 -5.946 1.00 0.00 O ATOM 195 CB VAL A 25 -1.091 4.152 -2.855 1.00 0.00 C ATOM 196 CG1 VAL A 25 -0.292 2.857 -2.841 1.00 0.00 C ATOM 197 CG2 VAL A 25 -0.832 4.945 -1.585 1.00 0.00 C ATOM 0 H VAL A 25 -2.129 6.385 -3.344 1.00 0.00 H new ATOM 0 HA VAL A 25 0.310 5.215 -4.104 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.151 3.903 -2.894 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.544 2.284 -1.949 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.532 2.272 -3.729 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.773 3.087 -2.835 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.075 4.332 -0.717 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.219 5.233 -1.544 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.454 5.840 -1.582 1.00 0.00 H new ATOM 207 N ILE A 26 -2.379 4.276 -5.742 1.00 0.00 N ATOM 208 CA ILE A 26 -2.868 3.599 -6.927 1.00 0.00 C ATOM 209 C ILE A 26 -2.561 4.418 -8.178 1.00 0.00 C ATOM 210 O ILE A 26 -2.154 3.874 -9.209 1.00 0.00 O ATOM 211 CB ILE A 26 -4.391 3.341 -6.826 1.00 0.00 C ATOM 212 CG1 ILE A 26 -4.698 2.411 -5.648 1.00 0.00 C ATOM 213 CG2 ILE A 26 -4.934 2.754 -8.121 1.00 0.00 C ATOM 214 CD1 ILE A 26 -3.960 1.090 -5.713 1.00 0.00 C ATOM 0 H ILE A 26 -3.088 4.816 -5.246 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.357 2.639 -6.999 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.885 4.298 -6.656 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.439 2.918 -4.718 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.770 2.218 -5.618 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.006 2.583 -8.022 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.752 3.450 -8.940 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.434 1.808 -8.330 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.225 0.482 -4.848 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.238 0.563 -6.626 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.885 1.273 -5.712 1.00 0.00 H new ATOM 226 N GLY A 27 -2.741 5.725 -8.076 1.00 0.00 N ATOM 227 CA GLY A 27 -2.544 6.594 -9.218 1.00 0.00 C ATOM 228 C GLY A 27 -3.826 6.750 -10.006 1.00 0.00 C ATOM 229 O GLY A 27 -4.390 7.842 -10.083 1.00 0.00 O ATOM 0 H GLY A 27 -3.021 6.202 -7.219 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.199 7.571 -8.881 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.765 6.185 -9.861 1.00 0.00 H new ATOM 233 N ARG A 28 -4.274 5.643 -10.589 1.00 0.00 N ATOM 234 CA ARG A 28 -5.556 5.571 -11.279 1.00 0.00 C ATOM 235 C ARG A 28 -5.837 4.125 -11.685 1.00 0.00 C ATOM 236 O ARG A 28 -6.737 3.484 -11.143 1.00 0.00 O ATOM 237 CB ARG A 28 -5.586 6.489 -12.508 1.00 0.00 C ATOM 238 CG ARG A 28 -6.859 6.359 -13.329 1.00 0.00 C ATOM 239 CD ARG A 28 -8.098 6.665 -12.506 1.00 0.00 C ATOM 240 NE ARG A 28 -9.308 6.122 -13.122 1.00 0.00 N ATOM 241 CZ ARG A 28 -10.536 6.556 -12.853 1.00 0.00 C ATOM 242 NH1 ARG A 28 -10.713 7.570 -12.016 1.00 0.00 N ATOM 243 NH2 ARG A 28 -11.584 5.977 -13.425 1.00 0.00 N ATOM 0 H ARG A 28 -3.754 4.765 -10.596 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.333 5.914 -10.597 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.477 7.523 -12.182 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.729 6.263 -13.142 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.812 7.038 -14.181 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.930 5.348 -13.730 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.981 6.249 -11.505 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.201 7.744 -12.392 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.204 5.365 -13.798 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.907 8.017 -11.579 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.655 7.903 -11.810 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.448 5.199 -14.071 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.526 6.310 -13.219 1.00 0.00 H new ATOM 257 N SER A 29 -5.054 3.620 -12.629 1.00 0.00 N ATOM 258 CA SER A 29 -5.144 2.226 -13.038 1.00 0.00 C ATOM 259 C SER A 29 -4.563 1.327 -11.958 1.00 0.00 C ATOM 260 O SER A 29 -5.055 0.226 -11.709 1.00 0.00 O ATOM 261 CB SER A 29 -4.368 2.007 -14.335 1.00 0.00 C ATOM 262 OG SER A 29 -4.788 2.911 -15.343 1.00 0.00 O ATOM 0 H SER A 29 -4.346 4.159 -13.128 1.00 0.00 H new ATOM 0 HA SER A 29 -6.194 1.980 -13.195 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.302 2.135 -14.150 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.511 0.983 -14.679 1.00 0.00 H new ATOM 0 HG SER A 29 -4.274 2.750 -16.162 1.00 0.00 H new ATOM 268 N GLY A 30 -3.522 1.824 -11.312 1.00 0.00 N ATOM 269 CA GLY A 30 -2.803 1.036 -10.344 1.00 0.00 C ATOM 270 C GLY A 30 -1.361 0.864 -10.749 1.00 0.00 C ATOM 271 O GLY A 30 -0.637 0.063 -10.169 1.00 0.00 O ATOM 0 H GLY A 30 -3.161 2.769 -11.445 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.855 1.517 -9.367 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.275 0.059 -10.243 1.00 0.00 H new ATOM 275 N GLU A 31 -0.940 1.641 -11.740 1.00 0.00 N ATOM 276 CA GLU A 31 0.410 1.546 -12.276 1.00 0.00 C ATOM 277 C GLU A 31 1.446 1.813 -11.193 1.00 0.00 C ATOM 278 O GLU A 31 2.516 1.205 -11.180 1.00 0.00 O ATOM 279 CB GLU A 31 0.597 2.533 -13.431 1.00 0.00 C ATOM 280 CG GLU A 31 -0.414 2.360 -14.552 1.00 0.00 C ATOM 281 CD GLU A 31 -0.454 0.946 -15.092 1.00 0.00 C ATOM 282 OE1 GLU A 31 0.544 0.506 -15.702 1.00 0.00 O ATOM 283 OE2 GLU A 31 -1.488 0.266 -14.917 1.00 0.00 O ATOM 0 H GLU A 31 -1.520 2.349 -12.191 1.00 0.00 H new ATOM 0 HA GLU A 31 0.553 0.532 -12.648 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.526 3.549 -13.044 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.601 2.416 -13.838 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.404 2.633 -14.188 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.172 3.047 -15.363 1.00 0.00 H new ATOM 290 N MET A 32 1.117 2.719 -10.280 1.00 0.00 N ATOM 291 CA MET A 32 2.018 3.063 -9.191 1.00 0.00 C ATOM 292 C MET A 32 2.187 1.884 -8.238 1.00 0.00 C ATOM 293 O MET A 32 3.310 1.521 -7.887 1.00 0.00 O ATOM 294 CB MET A 32 1.507 4.292 -8.432 1.00 0.00 C ATOM 295 CG MET A 32 2.403 4.708 -7.272 1.00 0.00 C ATOM 296 SD MET A 32 4.083 5.110 -7.795 1.00 0.00 S ATOM 297 CE MET A 32 4.870 5.362 -6.204 1.00 0.00 C ATOM 0 H MET A 32 0.233 3.228 -10.274 1.00 0.00 H new ATOM 0 HA MET A 32 2.991 3.302 -9.620 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.416 5.126 -9.127 1.00 0.00 H new ATOM 0 HB3 MET A 32 0.507 4.084 -8.051 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.966 5.573 -6.773 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.439 3.902 -6.539 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.919 5.619 -6.353 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.369 6.173 -5.675 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.801 4.447 -5.615 1.00 0.00 H new ATOM 307 N ILE A 33 1.077 1.268 -7.840 1.00 0.00 N ATOM 308 CA ILE A 33 1.135 0.140 -6.914 1.00 0.00 C ATOM 309 C ILE A 33 1.709 -1.096 -7.607 1.00 0.00 C ATOM 310 O ILE A 33 2.361 -1.919 -6.971 1.00 0.00 O ATOM 311 CB ILE A 33 -0.245 -0.189 -6.289 1.00 0.00 C ATOM 312 CG1 ILE A 33 -0.096 -1.141 -5.107 1.00 0.00 C ATOM 313 CG2 ILE A 33 -1.182 -0.813 -7.305 1.00 0.00 C ATOM 314 CD1 ILE A 33 -1.389 -1.340 -4.348 1.00 0.00 C ATOM 0 H ILE A 33 0.137 1.527 -8.140 1.00 0.00 H new ATOM 0 HA ILE A 33 1.796 0.436 -6.099 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.669 0.755 -5.947 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.261 -2.106 -5.466 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.663 -0.753 -4.427 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.139 -1.030 -6.832 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.335 -0.120 -8.132 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.746 -1.738 -7.682 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.222 -2.027 -3.518 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.735 -0.381 -3.961 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.143 -1.755 -5.017 1.00 0.00 H new ATOM 326 N LYS A 34 1.480 -1.211 -8.917 1.00 0.00 N ATOM 327 CA LYS A 34 2.076 -2.290 -9.693 1.00 0.00 C ATOM 328 C LYS A 34 3.587 -2.123 -9.736 1.00 0.00 C ATOM 329 O LYS A 34 4.326 -3.102 -9.820 1.00 0.00 O ATOM 330 CB LYS A 34 1.525 -2.342 -11.124 1.00 0.00 C ATOM 331 CG LYS A 34 0.059 -2.744 -11.220 1.00 0.00 C ATOM 332 CD LYS A 34 -0.284 -3.263 -12.609 1.00 0.00 C ATOM 333 CE LYS A 34 -0.071 -2.202 -13.676 1.00 0.00 C ATOM 334 NZ LYS A 34 -0.416 -2.698 -15.035 1.00 0.00 N ATOM 0 H LYS A 34 0.891 -0.575 -9.455 1.00 0.00 H new ATOM 0 HA LYS A 34 1.817 -3.228 -9.201 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.651 -1.362 -11.585 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.121 -3.046 -11.704 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.158 -3.513 -10.479 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.571 -1.887 -10.984 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.332 -4.134 -12.834 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.322 -3.594 -12.627 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -0.680 -1.328 -13.444 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.970 -1.878 -13.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.256 -1.942 -15.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.182 -3.516 -15.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.416 -2.983 -15.057 1.00 0.00 H new ATOM 348 N LYS A 35 4.038 -0.875 -9.674 1.00 0.00 N ATOM 349 CA LYS A 35 5.459 -0.588 -9.638 1.00 0.00 C ATOM 350 C LYS A 35 6.015 -0.836 -8.243 1.00 0.00 C ATOM 351 O LYS A 35 7.121 -1.333 -8.098 1.00 0.00 O ATOM 352 CB LYS A 35 5.752 0.850 -10.060 1.00 0.00 C ATOM 353 CG LYS A 35 7.241 1.125 -10.178 1.00 0.00 C ATOM 354 CD LYS A 35 7.534 2.590 -10.435 1.00 0.00 C ATOM 355 CE LYS A 35 9.024 2.819 -10.624 1.00 0.00 C ATOM 356 NZ LYS A 35 9.810 2.382 -9.438 1.00 0.00 N ATOM 0 H LYS A 35 3.438 -0.051 -9.648 1.00 0.00 H new ATOM 0 HA LYS A 35 5.946 -1.257 -10.347 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.271 1.050 -11.017 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.315 1.535 -9.334 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.740 0.812 -9.261 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.656 0.526 -10.988 1.00 0.00 H new ATOM 0 HD2 LYS A 35 6.995 2.923 -11.322 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.173 3.189 -9.599 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.365 2.276 -11.505 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.207 3.877 -10.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.765 2.792 -9.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.336 2.704 -8.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.879 1.344 -9.430 1.00 0.00 H new ATOM 370 N ILE A 36 5.248 -0.480 -7.218 1.00 0.00 N ATOM 371 CA ILE A 36 5.635 -0.776 -5.840 1.00 0.00 C ATOM 372 C ILE A 36 5.799 -2.282 -5.663 1.00 0.00 C ATOM 373 O ILE A 36 6.800 -2.762 -5.120 1.00 0.00 O ATOM 374 CB ILE A 36 4.593 -0.252 -4.826 1.00 0.00 C ATOM 375 CG1 ILE A 36 4.436 1.265 -4.958 1.00 0.00 C ATOM 376 CG2 ILE A 36 4.998 -0.624 -3.404 1.00 0.00 C ATOM 377 CD1 ILE A 36 3.342 1.841 -4.085 1.00 0.00 C ATOM 0 H ILE A 36 4.359 0.011 -7.312 1.00 0.00 H new ATOM 0 HA ILE A 36 6.580 -0.269 -5.646 1.00 0.00 H new ATOM 0 HB ILE A 36 3.633 -0.720 -5.044 1.00 0.00 H new ATOM 0 HG12 ILE A 36 5.382 1.743 -4.703 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.225 1.511 -5.999 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.253 -0.247 -2.703 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.063 -1.709 -3.316 1.00 0.00 H new ATOM 0 HG23 ILE A 36 5.968 -0.183 -3.175 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.290 2.920 -4.232 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.386 1.391 -4.355 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.561 1.627 -3.039 1.00 0.00 H new ATOM 389 N GLN A 37 4.813 -3.020 -6.156 1.00 0.00 N ATOM 390 CA GLN A 37 4.845 -4.467 -6.150 1.00 0.00 C ATOM 391 C GLN A 37 5.999 -4.993 -7.001 1.00 0.00 C ATOM 392 O GLN A 37 6.580 -6.027 -6.697 1.00 0.00 O ATOM 393 CB GLN A 37 3.508 -4.991 -6.667 1.00 0.00 C ATOM 394 CG GLN A 37 2.395 -4.923 -5.634 1.00 0.00 C ATOM 395 CD GLN A 37 1.011 -5.064 -6.238 1.00 0.00 C ATOM 396 OE1 GLN A 37 0.029 -4.572 -5.684 1.00 0.00 O ATOM 397 NE2 GLN A 37 0.918 -5.714 -7.384 1.00 0.00 N ATOM 0 H GLN A 37 3.969 -2.626 -6.571 1.00 0.00 H new ATOM 0 HA GLN A 37 5.006 -4.820 -5.131 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.215 -4.415 -7.545 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.631 -6.025 -6.990 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.544 -5.711 -4.896 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.458 -3.973 -5.103 1.00 0.00 H new ATOM 0 HE21 GLN A 37 1.753 -6.109 -7.815 1.00 0.00 H new ATOM 0 HE22 GLN A 37 0.011 -5.821 -7.838 1.00 0.00 H new ATOM 406 N ASN A 38 6.332 -4.255 -8.051 1.00 0.00 N ATOM 407 CA ASN A 38 7.428 -4.614 -8.949 1.00 0.00 C ATOM 408 C ASN A 38 8.787 -4.428 -8.271 1.00 0.00 C ATOM 409 O ASN A 38 9.640 -5.316 -8.312 1.00 0.00 O ATOM 410 CB ASN A 38 7.353 -3.758 -10.221 1.00 0.00 C ATOM 411 CG ASN A 38 8.596 -3.853 -11.084 1.00 0.00 C ATOM 412 OD1 ASN A 38 8.719 -4.744 -11.923 1.00 0.00 O ATOM 413 ND2 ASN A 38 9.516 -2.917 -10.898 1.00 0.00 N ATOM 0 H ASN A 38 5.853 -3.392 -8.307 1.00 0.00 H new ATOM 0 HA ASN A 38 7.326 -5.667 -9.210 1.00 0.00 H new ATOM 0 HB2 ASN A 38 6.488 -4.067 -10.808 1.00 0.00 H new ATOM 0 HB3 ASN A 38 7.193 -2.717 -9.941 1.00 0.00 H new ATOM 0 HD21 ASN A 38 10.366 -2.918 -11.462 1.00 0.00 H new ATOM 0 HD22 ASN A 38 9.374 -2.196 -10.191 1.00 0.00 H new ATOM 420 N ASP A 39 8.974 -3.270 -7.651 1.00 0.00 N ATOM 421 CA ASP A 39 10.241 -2.922 -7.022 1.00 0.00 C ATOM 422 C ASP A 39 10.503 -3.776 -5.790 1.00 0.00 C ATOM 423 O ASP A 39 11.644 -4.143 -5.510 1.00 0.00 O ATOM 424 CB ASP A 39 10.263 -1.437 -6.633 1.00 0.00 C ATOM 425 CG ASP A 39 10.718 -0.529 -7.759 1.00 0.00 C ATOM 426 OD1 ASP A 39 9.903 -0.200 -8.647 1.00 0.00 O ATOM 427 OD2 ASP A 39 11.900 -0.117 -7.748 1.00 0.00 O ATOM 0 H ASP A 39 8.256 -2.550 -7.570 1.00 0.00 H new ATOM 0 HA ASP A 39 11.029 -3.115 -7.750 1.00 0.00 H new ATOM 0 HB2 ASP A 39 9.265 -1.137 -6.315 1.00 0.00 H new ATOM 0 HB3 ASP A 39 10.924 -1.302 -5.777 1.00 0.00 H new ATOM 432 N ALA A 40 9.451 -4.089 -5.051 1.00 0.00 N ATOM 433 CA ALA A 40 9.597 -4.867 -3.832 1.00 0.00 C ATOM 434 C ALA A 40 9.427 -6.363 -4.084 1.00 0.00 C ATOM 435 O ALA A 40 9.922 -7.187 -3.321 1.00 0.00 O ATOM 436 CB ALA A 40 8.613 -4.393 -2.775 1.00 0.00 C ATOM 0 H ALA A 40 8.493 -3.818 -5.272 1.00 0.00 H new ATOM 0 HA ALA A 40 10.612 -4.710 -3.468 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.737 -4.987 -1.870 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.800 -3.343 -2.549 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.595 -4.508 -3.148 1.00 0.00 H new ATOM 442 N GLY A 41 8.739 -6.706 -5.166 1.00 0.00 N ATOM 443 CA GLY A 41 8.464 -8.100 -5.468 1.00 0.00 C ATOM 444 C GLY A 41 7.374 -8.658 -4.578 1.00 0.00 C ATOM 445 O GLY A 41 7.422 -9.820 -4.170 1.00 0.00 O ATOM 0 H GLY A 41 8.365 -6.041 -5.843 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.166 -8.195 -6.512 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.374 -8.687 -5.342 1.00 0.00 H new ATOM 449 N VAL A 42 6.386 -7.824 -4.287 1.00 0.00 N ATOM 450 CA VAL A 42 5.331 -8.177 -3.344 1.00 0.00 C ATOM 451 C VAL A 42 3.964 -8.165 -4.008 1.00 0.00 C ATOM 452 O VAL A 42 3.835 -7.925 -5.209 1.00 0.00 O ATOM 453 CB VAL A 42 5.273 -7.189 -2.156 1.00 0.00 C ATOM 454 CG1 VAL A 42 6.594 -7.150 -1.414 1.00 0.00 C ATOM 455 CG2 VAL A 42 4.878 -5.793 -2.635 1.00 0.00 C ATOM 0 H VAL A 42 6.292 -6.893 -4.692 1.00 0.00 H new ATOM 0 HA VAL A 42 5.572 -9.179 -2.989 1.00 0.00 H new ATOM 0 HB VAL A 42 4.510 -7.541 -1.462 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.524 -6.447 -0.584 1.00 0.00 H new ATOM 0 HG12 VAL A 42 6.825 -8.144 -1.030 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.384 -6.831 -2.094 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.843 -5.113 -1.784 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.613 -5.434 -3.356 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.896 -5.835 -3.107 1.00 0.00 H new ATOM 465 N ARG A 43 2.950 -8.421 -3.201 1.00 0.00 N ATOM 466 CA ARG A 43 1.575 -8.229 -3.612 1.00 0.00 C ATOM 467 C ARG A 43 0.863 -7.372 -2.585 1.00 0.00 C ATOM 468 O ARG A 43 0.876 -7.684 -1.392 1.00 0.00 O ATOM 469 CB ARG A 43 0.850 -9.562 -3.769 1.00 0.00 C ATOM 470 CG ARG A 43 -0.639 -9.416 -4.037 1.00 0.00 C ATOM 471 CD ARG A 43 -1.229 -10.743 -4.489 1.00 0.00 C ATOM 472 NE ARG A 43 -2.671 -10.673 -4.706 1.00 0.00 N ATOM 473 CZ ARG A 43 -3.248 -10.583 -5.905 1.00 0.00 C ATOM 474 NH1 ARG A 43 -2.513 -10.435 -7.003 1.00 0.00 N ATOM 475 NH2 ARG A 43 -4.572 -10.611 -6.003 1.00 0.00 N ATOM 0 H ARG A 43 3.058 -8.766 -2.247 1.00 0.00 H new ATOM 0 HA ARG A 43 1.570 -7.731 -4.582 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.305 -10.120 -4.588 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.992 -10.152 -2.864 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.146 -9.074 -3.134 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.805 -8.658 -4.802 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.742 -11.057 -5.412 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.015 -11.505 -3.740 1.00 0.00 H new ATOM 0 HE ARG A 43 -3.277 -10.694 -3.886 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.496 -10.389 -6.934 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -2.966 -10.367 -7.915 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -5.144 -10.701 -5.163 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -5.017 -10.542 -6.918 1.00 0.00 H new ATOM 489 N ILE A 44 0.273 -6.287 -3.048 1.00 0.00 N ATOM 490 CA ILE A 44 -0.476 -5.395 -2.188 1.00 0.00 C ATOM 491 C ILE A 44 -1.957 -5.483 -2.527 1.00 0.00 C ATOM 492 O ILE A 44 -2.390 -5.040 -3.592 1.00 0.00 O ATOM 493 CB ILE A 44 0.008 -3.938 -2.344 1.00 0.00 C ATOM 494 CG1 ILE A 44 1.474 -3.812 -1.922 1.00 0.00 C ATOM 495 CG2 ILE A 44 -0.866 -2.991 -1.533 1.00 0.00 C ATOM 496 CD1 ILE A 44 2.153 -2.580 -2.473 1.00 0.00 C ATOM 0 H ILE A 44 0.300 -6.001 -4.027 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.316 -5.700 -1.154 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.073 -3.661 -3.395 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.531 -3.793 -0.834 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.017 -4.697 -2.254 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.508 -1.969 -1.657 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.897 -3.059 -1.881 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.820 -3.266 -0.479 1.00 0.00 H new ATOM 0 HD11 ILE A 44 3.189 -2.554 -2.135 1.00 0.00 H new ATOM 0 HD12 ILE A 44 2.127 -2.607 -3.562 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.633 -1.689 -2.120 1.00 0.00 H new ATOM 508 N GLN A 45 -2.723 -6.081 -1.634 1.00 0.00 N ATOM 509 CA GLN A 45 -4.160 -6.197 -1.818 1.00 0.00 C ATOM 510 C GLN A 45 -4.875 -5.178 -0.954 1.00 0.00 C ATOM 511 O GLN A 45 -4.281 -4.598 -0.054 1.00 0.00 O ATOM 512 CB GLN A 45 -4.649 -7.599 -1.453 1.00 0.00 C ATOM 513 CG GLN A 45 -4.000 -8.706 -2.258 1.00 0.00 C ATOM 514 CD GLN A 45 -4.630 -10.061 -1.998 1.00 0.00 C ATOM 515 OE1 GLN A 45 -4.643 -10.926 -2.872 1.00 0.00 O ATOM 516 NE2 GLN A 45 -5.171 -10.253 -0.805 1.00 0.00 N ATOM 0 H GLN A 45 -2.374 -6.496 -0.770 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.381 -6.012 -2.869 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.460 -7.775 -0.394 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.729 -7.645 -1.596 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -4.077 -8.471 -3.320 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -2.938 -8.751 -2.017 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -5.140 -9.511 -0.106 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -5.618 -11.143 -0.585 1.00 0.00 H new ATOM 525 N PHE A 46 -6.130 -4.931 -1.247 1.00 0.00 N ATOM 526 CA PHE A 46 -6.953 -4.139 -0.359 1.00 0.00 C ATOM 527 C PHE A 46 -7.917 -5.048 0.375 1.00 0.00 C ATOM 528 O PHE A 46 -8.783 -5.679 -0.232 1.00 0.00 O ATOM 529 CB PHE A 46 -7.693 -3.042 -1.124 1.00 0.00 C ATOM 530 CG PHE A 46 -6.774 -1.964 -1.623 1.00 0.00 C ATOM 531 CD1 PHE A 46 -6.353 -0.953 -0.775 1.00 0.00 C ATOM 532 CD2 PHE A 46 -6.316 -1.972 -2.930 1.00 0.00 C ATOM 533 CE1 PHE A 46 -5.496 0.032 -1.222 1.00 0.00 C ATOM 534 CE2 PHE A 46 -5.461 -0.988 -3.384 1.00 0.00 C ATOM 535 CZ PHE A 46 -5.047 0.014 -2.528 1.00 0.00 C ATOM 0 H PHE A 46 -6.603 -5.264 -2.087 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.314 -3.641 0.370 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -8.219 -3.486 -1.969 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -8.449 -2.599 -0.475 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -6.699 -0.935 0.248 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.631 -2.757 -3.602 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -5.177 0.816 -0.551 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.116 -1.002 -4.407 1.00 0.00 H new ATOM 0 HZ PHE A 46 -4.374 0.782 -2.879 1.00 0.00 H new ATOM 545 N LYS A 47 -7.723 -5.150 1.680 1.00 0.00 N ATOM 546 CA LYS A 47 -8.531 -6.018 2.514 1.00 0.00 C ATOM 547 C LYS A 47 -9.986 -5.571 2.447 1.00 0.00 C ATOM 548 O LYS A 47 -10.306 -4.431 2.787 1.00 0.00 O ATOM 549 CB LYS A 47 -8.015 -5.979 3.954 1.00 0.00 C ATOM 550 CG LYS A 47 -8.182 -7.289 4.700 1.00 0.00 C ATOM 551 CD LYS A 47 -7.641 -7.191 6.115 1.00 0.00 C ATOM 552 CE LYS A 47 -7.803 -8.503 6.867 1.00 0.00 C ATOM 553 NZ LYS A 47 -9.232 -8.834 7.114 1.00 0.00 N ATOM 0 H LYS A 47 -7.003 -4.635 2.187 1.00 0.00 H new ATOM 0 HA LYS A 47 -8.463 -7.045 2.154 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -6.959 -5.709 3.944 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -8.540 -5.193 4.497 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -9.237 -7.561 4.730 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -7.663 -8.084 4.164 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.587 -6.916 6.084 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -8.162 -6.397 6.650 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.339 -9.307 6.296 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.276 -8.442 7.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.293 -9.650 7.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -9.708 -8.016 7.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -9.695 -9.068 6.213 1.00 0.00 H new ATOM 650 N GLU A 55 -9.742 4.770 6.946 1.00 0.00 N ATOM 651 CA GLU A 55 -8.567 4.200 6.312 1.00 0.00 C ATOM 652 C GLU A 55 -8.844 2.766 5.887 1.00 0.00 C ATOM 653 O GLU A 55 -9.677 2.074 6.479 1.00 0.00 O ATOM 654 CB GLU A 55 -7.363 4.242 7.259 1.00 0.00 C ATOM 655 CG GLU A 55 -6.973 5.647 7.685 1.00 0.00 C ATOM 656 CD GLU A 55 -5.706 5.680 8.514 1.00 0.00 C ATOM 657 OE1 GLU A 55 -5.643 4.988 9.550 1.00 0.00 O ATOM 658 OE2 GLU A 55 -4.765 6.417 8.143 1.00 0.00 O ATOM 0 HA GLU A 55 -8.333 4.795 5.429 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.589 3.652 8.147 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -6.511 3.770 6.771 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.837 6.266 6.798 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.789 6.087 8.259 1.00 0.00 H new ATOM 665 N LYS A 56 -8.153 2.342 4.847 1.00 0.00 N ATOM 666 CA LYS A 56 -8.255 0.987 4.342 1.00 0.00 C ATOM 667 C LYS A 56 -7.094 0.159 4.865 1.00 0.00 C ATOM 668 O LYS A 56 -6.197 0.686 5.517 1.00 0.00 O ATOM 669 CB LYS A 56 -8.234 0.996 2.812 1.00 0.00 C ATOM 670 CG LYS A 56 -9.440 1.679 2.186 1.00 0.00 C ATOM 671 CD LYS A 56 -9.395 1.617 0.665 1.00 0.00 C ATOM 672 CE LYS A 56 -9.546 0.194 0.146 1.00 0.00 C ATOM 673 NZ LYS A 56 -10.830 -0.425 0.571 1.00 0.00 N ATOM 0 H LYS A 56 -7.502 2.930 4.326 1.00 0.00 H new ATOM 0 HA LYS A 56 -9.194 0.549 4.682 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -7.328 1.498 2.473 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -8.183 -0.032 2.452 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -10.354 1.203 2.543 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -9.476 2.720 2.507 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -10.190 2.239 0.253 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -8.451 2.033 0.313 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -9.489 0.198 -0.943 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -8.715 -0.413 0.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -11.002 -1.286 0.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -10.780 -0.671 1.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -11.608 0.248 0.417 1.00 0.00 H new ATOM 687 N ILE A 57 -7.109 -1.129 4.583 1.00 0.00 N ATOM 688 CA ILE A 57 -6.005 -1.987 4.966 1.00 0.00 C ATOM 689 C ILE A 57 -5.404 -2.638 3.739 1.00 0.00 C ATOM 690 O ILE A 57 -6.041 -3.466 3.091 1.00 0.00 O ATOM 691 CB ILE A 57 -6.418 -3.090 5.967 1.00 0.00 C ATOM 692 CG1 ILE A 57 -6.977 -2.482 7.257 1.00 0.00 C ATOM 693 CG2 ILE A 57 -5.235 -3.997 6.279 1.00 0.00 C ATOM 694 CD1 ILE A 57 -6.000 -1.589 7.995 1.00 0.00 C ATOM 0 H ILE A 57 -7.868 -1.602 4.093 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.274 -1.348 5.461 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.204 -3.686 5.504 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.870 -1.905 7.017 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -7.288 -3.289 7.921 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -5.544 -4.768 6.985 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -4.884 -4.466 5.360 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.429 -3.407 6.715 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.473 -1.199 8.896 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.116 -2.165 8.269 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.707 -0.760 7.351 1.00 0.00 H new ATOM 706 N ALA A 58 -4.196 -2.238 3.407 1.00 0.00 N ATOM 707 CA ALA A 58 -3.447 -2.899 2.369 1.00 0.00 C ATOM 708 C ALA A 58 -2.886 -4.190 2.940 1.00 0.00 C ATOM 709 O ALA A 58 -2.389 -4.201 4.062 1.00 0.00 O ATOM 710 CB ALA A 58 -2.327 -2.002 1.860 1.00 0.00 C ATOM 0 H ALA A 58 -3.712 -1.454 3.845 1.00 0.00 H new ATOM 0 HA ALA A 58 -4.097 -3.119 1.522 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -1.774 -2.520 1.077 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -2.752 -1.083 1.457 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.653 -1.760 2.682 1.00 0.00 H new ATOM 716 N HIS A 59 -2.977 -5.279 2.207 1.00 0.00 N ATOM 717 CA HIS A 59 -2.484 -6.530 2.713 1.00 0.00 C ATOM 718 C HIS A 59 -1.337 -6.985 1.837 1.00 0.00 C ATOM 719 O HIS A 59 -1.536 -7.499 0.734 1.00 0.00 O ATOM 720 CB HIS A 59 -3.613 -7.568 2.786 1.00 0.00 C ATOM 721 CG HIS A 59 -3.236 -8.829 3.504 1.00 0.00 C ATOM 722 ND1 HIS A 59 -3.427 -9.013 4.857 1.00 0.00 N ATOM 723 CD2 HIS A 59 -2.681 -9.976 3.050 1.00 0.00 C ATOM 724 CE1 HIS A 59 -3.007 -10.213 5.200 1.00 0.00 C ATOM 725 NE2 HIS A 59 -2.552 -10.821 4.124 1.00 0.00 N ATOM 0 H HIS A 59 -3.383 -5.319 1.272 1.00 0.00 H new ATOM 0 HA HIS A 59 -2.115 -6.408 3.731 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -4.472 -7.121 3.286 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -3.928 -7.819 1.773 1.00 0.00 H new ATOM 0 HD1 HIS A 59 -3.831 -8.326 5.494 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -2.393 -10.188 2.031 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -3.032 -10.629 6.196 1.00 0.00 H new ATOM 734 N ILE A 60 -0.138 -6.759 2.338 1.00 0.00 N ATOM 735 CA ILE A 60 1.082 -7.058 1.609 1.00 0.00 C ATOM 736 C ILE A 60 1.497 -8.477 1.928 1.00 0.00 C ATOM 737 O ILE A 60 1.255 -8.944 3.036 1.00 0.00 O ATOM 738 CB ILE A 60 2.211 -6.078 1.995 1.00 0.00 C ATOM 739 CG1 ILE A 60 1.700 -4.634 1.909 1.00 0.00 C ATOM 740 CG2 ILE A 60 3.424 -6.270 1.092 1.00 0.00 C ATOM 741 CD1 ILE A 60 2.701 -3.598 2.378 1.00 0.00 C ATOM 0 H ILE A 60 0.019 -6.362 3.264 1.00 0.00 H new ATOM 0 HA ILE A 60 0.898 -6.950 0.540 1.00 0.00 H new ATOM 0 HB ILE A 60 2.518 -6.284 3.021 1.00 0.00 H new ATOM 0 HG12 ILE A 60 1.425 -4.418 0.877 1.00 0.00 H new ATOM 0 HG13 ILE A 60 0.793 -4.544 2.506 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.207 -5.570 1.381 1.00 0.00 H new ATOM 0 HG22 ILE A 60 3.794 -7.290 1.192 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.139 -6.088 0.056 1.00 0.00 H new ATOM 0 HD11 ILE A 60 2.265 -2.603 2.286 1.00 0.00 H new ATOM 0 HD12 ILE A 60 2.959 -3.787 3.420 1.00 0.00 H new ATOM 0 HD13 ILE A 60 3.601 -3.658 1.765 1.00 0.00 H new ATOM 753 N MET A 61 2.094 -9.171 0.975 1.00 0.00 N ATOM 754 CA MET A 61 2.371 -10.585 1.160 1.00 0.00 C ATOM 755 C MET A 61 3.693 -10.989 0.545 1.00 0.00 C ATOM 756 O MET A 61 4.238 -10.293 -0.317 1.00 0.00 O ATOM 757 CB MET A 61 1.246 -11.436 0.579 1.00 0.00 C ATOM 758 CG MET A 61 -0.034 -11.376 1.392 1.00 0.00 C ATOM 759 SD MET A 61 -1.313 -12.483 0.768 1.00 0.00 S ATOM 760 CE MET A 61 -1.496 -11.863 -0.903 1.00 0.00 C ATOM 0 H MET A 61 2.392 -8.787 0.079 1.00 0.00 H new ATOM 0 HA MET A 61 2.435 -10.759 2.234 1.00 0.00 H new ATOM 0 HB2 MET A 61 1.038 -11.105 -0.438 1.00 0.00 H new ATOM 0 HB3 MET A 61 1.579 -12.472 0.515 1.00 0.00 H new ATOM 0 HG2 MET A 61 0.187 -11.632 2.428 1.00 0.00 H new ATOM 0 HG3 MET A 61 -0.412 -10.354 1.390 1.00 0.00 H new ATOM 0 HE1 MET A 61 -2.451 -12.193 -1.311 1.00 0.00 H new ATOM 0 HE2 MET A 61 -1.463 -10.774 -0.893 1.00 0.00 H new ATOM 0 HE3 MET A 61 -0.685 -12.245 -1.524 1.00 0.00 H new ATOM 770 N GLY A 62 4.191 -12.123 1.003 1.00 0.00 N ATOM 771 CA GLY A 62 5.460 -12.635 0.553 1.00 0.00 C ATOM 772 C GLY A 62 6.366 -12.902 1.729 1.00 0.00 C ATOM 773 O GLY A 62 5.986 -13.618 2.656 1.00 0.00 O ATOM 0 H GLY A 62 3.724 -12.709 1.695 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.308 -13.554 -0.013 1.00 0.00 H new ATOM 0 HA3 GLY A 62 5.930 -11.919 -0.121 1.00 0.00 H new ATOM 777 N PRO A 63 7.567 -12.331 1.730 1.00 0.00 N ATOM 778 CA PRO A 63 8.496 -12.429 2.850 1.00 0.00 C ATOM 779 C PRO A 63 8.148 -11.424 3.945 1.00 0.00 C ATOM 780 O PRO A 63 7.848 -10.274 3.640 1.00 0.00 O ATOM 781 CB PRO A 63 9.852 -12.076 2.220 1.00 0.00 C ATOM 782 CG PRO A 63 9.591 -11.871 0.758 1.00 0.00 C ATOM 783 CD PRO A 63 8.134 -11.541 0.642 1.00 0.00 C ATOM 0 HA PRO A 63 8.478 -13.411 3.323 1.00 0.00 H new ATOM 0 HB2 PRO A 63 10.269 -11.176 2.671 1.00 0.00 H new ATOM 0 HB3 PRO A 63 10.575 -12.876 2.378 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.207 -11.064 0.361 1.00 0.00 H new ATOM 0 HG3 PRO A 63 9.835 -12.768 0.188 1.00 0.00 H new ATOM 0 HD2 PRO A 63 7.944 -10.475 0.767 1.00 0.00 H new ATOM 0 HD3 PRO A 63 7.725 -11.826 -0.327 1.00 0.00 H new ATOM 791 N PRO A 64 8.173 -11.830 5.224 1.00 0.00 N ATOM 792 CA PRO A 64 7.811 -10.945 6.344 1.00 0.00 C ATOM 793 C PRO A 64 8.578 -9.619 6.324 1.00 0.00 C ATOM 794 O PRO A 64 7.977 -8.543 6.398 1.00 0.00 O ATOM 795 CB PRO A 64 8.188 -11.767 7.578 1.00 0.00 C ATOM 796 CG PRO A 64 8.119 -13.185 7.126 1.00 0.00 C ATOM 797 CD PRO A 64 8.539 -13.182 5.683 1.00 0.00 C ATOM 0 HA PRO A 64 6.760 -10.656 6.309 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.187 -11.513 7.933 1.00 0.00 H new ATOM 0 HB3 PRO A 64 7.500 -11.581 8.403 1.00 0.00 H new ATOM 0 HG2 PRO A 64 8.777 -13.817 7.722 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.110 -13.581 7.238 1.00 0.00 H new ATOM 0 HD2 PRO A 64 9.608 -13.367 5.575 1.00 0.00 H new ATOM 0 HD3 PRO A 64 8.022 -13.954 5.112 1.00 0.00 H new ATOM 805 N ASP A 65 9.896 -9.700 6.180 1.00 0.00 N ATOM 806 CA ASP A 65 10.739 -8.507 6.103 1.00 0.00 C ATOM 807 C ASP A 65 10.398 -7.695 4.862 1.00 0.00 C ATOM 808 O ASP A 65 10.319 -6.467 4.902 1.00 0.00 O ATOM 809 CB ASP A 65 12.218 -8.903 6.074 1.00 0.00 C ATOM 810 CG ASP A 65 13.154 -7.727 5.864 1.00 0.00 C ATOM 811 OD1 ASP A 65 13.576 -7.114 6.869 1.00 0.00 O ATOM 812 OD2 ASP A 65 13.500 -7.434 4.698 1.00 0.00 O ATOM 0 H ASP A 65 10.407 -10.580 6.114 1.00 0.00 H new ATOM 0 HA ASP A 65 10.552 -7.896 6.986 1.00 0.00 H new ATOM 0 HB2 ASP A 65 12.472 -9.397 7.012 1.00 0.00 H new ATOM 0 HB3 ASP A 65 12.376 -9.630 5.277 1.00 0.00 H new ATOM 817 N ARG A 66 10.178 -8.396 3.759 1.00 0.00 N ATOM 818 CA ARG A 66 9.853 -7.759 2.493 1.00 0.00 C ATOM 819 C ARG A 66 8.495 -7.073 2.556 1.00 0.00 C ATOM 820 O ARG A 66 8.279 -6.055 1.900 1.00 0.00 O ATOM 821 CB ARG A 66 9.875 -8.798 1.379 1.00 0.00 C ATOM 822 CG ARG A 66 9.542 -8.262 0.001 1.00 0.00 C ATOM 823 CD ARG A 66 10.458 -7.114 -0.376 1.00 0.00 C ATOM 824 NE ARG A 66 11.870 -7.431 -0.140 1.00 0.00 N ATOM 825 CZ ARG A 66 12.818 -7.366 -1.073 1.00 0.00 C ATOM 826 NH1 ARG A 66 12.498 -7.086 -2.327 1.00 0.00 N ATOM 827 NH2 ARG A 66 14.082 -7.616 -0.750 1.00 0.00 N ATOM 0 H ARG A 66 10.219 -9.414 3.717 1.00 0.00 H new ATOM 0 HA ARG A 66 10.601 -6.993 2.286 1.00 0.00 H new ATOM 0 HB2 ARG A 66 10.865 -9.254 1.346 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.167 -9.590 1.626 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.634 -9.061 -0.735 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.505 -7.926 -0.021 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.314 -6.867 -1.428 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.185 -6.230 0.200 1.00 0.00 H new ATOM 0 HE ARG A 66 12.144 -7.720 0.799 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.524 -6.920 -2.580 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.226 -7.037 -3.040 1.00 0.00 H new ATOM 0 HH21 ARG A 66 14.325 -7.857 0.211 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.810 -7.567 -1.463 1.00 0.00 H new ATOM 841 N CYS A 67 7.586 -7.632 3.340 1.00 0.00 N ATOM 842 CA CYS A 67 6.281 -7.025 3.538 1.00 0.00 C ATOM 843 C CYS A 67 6.434 -5.644 4.161 1.00 0.00 C ATOM 844 O CYS A 67 5.808 -4.692 3.716 1.00 0.00 O ATOM 845 CB CYS A 67 5.394 -7.909 4.415 1.00 0.00 C ATOM 846 SG CYS A 67 5.007 -9.518 3.687 1.00 0.00 S ATOM 0 H CYS A 67 7.729 -8.504 3.849 1.00 0.00 H new ATOM 0 HA CYS A 67 5.800 -6.923 2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 67 5.889 -8.065 5.373 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.463 -7.381 4.620 1.00 0.00 H new ATOM 0 HG CYS A 67 6.111 -10.127 3.368 1.00 0.00 H new ATOM 852 N GLU A 68 7.297 -5.531 5.168 1.00 0.00 N ATOM 853 CA GLU A 68 7.532 -4.251 5.823 1.00 0.00 C ATOM 854 C GLU A 68 8.409 -3.356 4.960 1.00 0.00 C ATOM 855 O GLU A 68 8.317 -2.134 5.033 1.00 0.00 O ATOM 856 CB GLU A 68 8.160 -4.444 7.198 1.00 0.00 C ATOM 857 CG GLU A 68 7.271 -5.219 8.151 1.00 0.00 C ATOM 858 CD GLU A 68 7.814 -5.241 9.564 1.00 0.00 C ATOM 859 OE1 GLU A 68 9.029 -5.025 9.743 1.00 0.00 O ATOM 860 OE2 GLU A 68 7.024 -5.463 10.505 1.00 0.00 O ATOM 0 H GLU A 68 7.841 -6.307 5.545 1.00 0.00 H new ATOM 0 HA GLU A 68 6.566 -3.764 5.957 1.00 0.00 H new ATOM 0 HB2 GLU A 68 9.109 -4.968 7.088 1.00 0.00 H new ATOM 0 HB3 GLU A 68 8.383 -3.468 7.630 1.00 0.00 H new ATOM 0 HG2 GLU A 68 6.275 -4.776 8.155 1.00 0.00 H new ATOM 0 HG3 GLU A 68 7.163 -6.242 7.791 1.00 0.00 H new ATOM 867 N HIS A 69 9.262 -3.967 4.146 1.00 0.00 N ATOM 868 CA HIS A 69 10.013 -3.224 3.140 1.00 0.00 C ATOM 869 C HIS A 69 9.031 -2.534 2.200 1.00 0.00 C ATOM 870 O HIS A 69 9.159 -1.349 1.904 1.00 0.00 O ATOM 871 CB HIS A 69 10.933 -4.168 2.347 1.00 0.00 C ATOM 872 CG HIS A 69 11.828 -3.480 1.350 1.00 0.00 C ATOM 873 ND1 HIS A 69 11.541 -2.680 0.292 1.00 0.00 N flip ATOM 874 CD2 HIS A 69 13.197 -3.607 1.363 1.00 0.00 C flip ATOM 875 CE1 HIS A 69 12.729 -2.348 -0.307 1.00 0.00 C flip ATOM 876 NE2 HIS A 69 13.715 -2.919 0.360 1.00 0.00 N flip ATOM 0 H HIS A 69 9.451 -4.969 4.162 1.00 0.00 H new ATOM 0 HA HIS A 69 10.637 -2.478 3.632 1.00 0.00 H new ATOM 0 HB2 HIS A 69 11.554 -4.724 3.050 1.00 0.00 H new ATOM 0 HB3 HIS A 69 10.317 -4.897 1.820 1.00 0.00 H new ATOM 0 HD2 HIS A 69 13.762 -4.181 2.082 1.00 0.00 H new ATOM 0 HE1 HIS A 69 12.840 -1.723 -1.180 1.00 0.00 H new ATOM 0 HE2 HIS A 69 14.708 -2.842 0.139 1.00 0.00 H new ATOM 885 N ALA A 70 8.042 -3.293 1.753 1.00 0.00 N ATOM 886 CA ALA A 70 7.007 -2.781 0.867 1.00 0.00 C ATOM 887 C ALA A 70 6.093 -1.808 1.610 1.00 0.00 C ATOM 888 O ALA A 70 5.616 -0.828 1.039 1.00 0.00 O ATOM 889 CB ALA A 70 6.214 -3.942 0.288 1.00 0.00 C ATOM 0 H ALA A 70 7.934 -4.278 1.993 1.00 0.00 H new ATOM 0 HA ALA A 70 7.475 -2.233 0.049 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.439 -3.558 -0.375 1.00 0.00 H new ATOM 0 HB2 ALA A 70 6.882 -4.595 -0.274 1.00 0.00 H new ATOM 0 HB3 ALA A 70 5.752 -4.506 1.098 1.00 0.00 H new ATOM 895 N ALA A 71 5.873 -2.084 2.892 1.00 0.00 N ATOM 896 CA ALA A 71 5.086 -1.218 3.753 1.00 0.00 C ATOM 897 C ALA A 71 5.749 0.142 3.852 1.00 0.00 C ATOM 898 O ALA A 71 5.096 1.181 3.777 1.00 0.00 O ATOM 899 CB ALA A 71 4.948 -1.831 5.141 1.00 0.00 C ATOM 0 H ALA A 71 6.236 -2.914 3.360 1.00 0.00 H new ATOM 0 HA ALA A 71 4.091 -1.104 3.323 1.00 0.00 H new ATOM 0 HB1 ALA A 71 4.356 -1.170 5.774 1.00 0.00 H new ATOM 0 HB2 ALA A 71 4.453 -2.799 5.064 1.00 0.00 H new ATOM 0 HB3 ALA A 71 5.937 -1.964 5.580 1.00 0.00 H new ATOM 905 N ARG A 72 7.066 0.108 3.995 1.00 0.00 N ATOM 906 CA ARG A 72 7.862 1.310 4.124 1.00 0.00 C ATOM 907 C ARG A 72 7.841 2.108 2.826 1.00 0.00 C ATOM 908 O ARG A 72 7.865 3.330 2.848 1.00 0.00 O ATOM 909 CB ARG A 72 9.297 0.944 4.505 1.00 0.00 C ATOM 910 CG ARG A 72 10.130 2.116 5.001 1.00 0.00 C ATOM 911 CD ARG A 72 11.490 1.648 5.495 1.00 0.00 C ATOM 912 NE ARG A 72 11.371 0.640 6.551 1.00 0.00 N ATOM 913 CZ ARG A 72 11.732 -0.637 6.415 1.00 0.00 C ATOM 914 NH1 ARG A 72 12.259 -1.068 5.275 1.00 0.00 N ATOM 915 NH2 ARG A 72 11.569 -1.483 7.428 1.00 0.00 N ATOM 0 H ARG A 72 7.608 -0.755 4.024 1.00 0.00 H new ATOM 0 HA ARG A 72 7.436 1.932 4.911 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.271 0.178 5.280 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.790 0.504 3.638 1.00 0.00 H new ATOM 0 HG2 ARG A 72 10.261 2.840 4.197 1.00 0.00 H new ATOM 0 HG3 ARG A 72 9.602 2.626 5.807 1.00 0.00 H new ATOM 0 HD2 ARG A 72 12.057 1.234 4.661 1.00 0.00 H new ATOM 0 HD3 ARG A 72 12.053 2.502 5.871 1.00 0.00 H new ATOM 0 HE ARG A 72 10.987 0.934 7.449 1.00 0.00 H new ATOM 0 HH11 ARG A 72 12.390 -0.421 4.497 1.00 0.00 H new ATOM 0 HH12 ARG A 72 12.533 -2.046 5.177 1.00 0.00 H new ATOM 0 HH21 ARG A 72 11.169 -1.155 8.307 1.00 0.00 H new ATOM 0 HH22 ARG A 72 11.844 -2.460 7.326 1.00 0.00 H new ATOM 929 N ILE A 73 7.787 1.402 1.698 1.00 0.00 N ATOM 930 CA ILE A 73 7.686 2.045 0.391 1.00 0.00 C ATOM 931 C ILE A 73 6.386 2.844 0.293 1.00 0.00 C ATOM 932 O ILE A 73 6.386 4.015 -0.097 1.00 0.00 O ATOM 933 CB ILE A 73 7.742 1.006 -0.755 1.00 0.00 C ATOM 934 CG1 ILE A 73 9.091 0.282 -0.764 1.00 0.00 C ATOM 935 CG2 ILE A 73 7.490 1.668 -2.103 1.00 0.00 C ATOM 936 CD1 ILE A 73 9.200 -0.787 -1.833 1.00 0.00 C ATOM 0 H ILE A 73 7.812 0.383 1.664 1.00 0.00 H new ATOM 0 HA ILE A 73 8.537 2.718 0.287 1.00 0.00 H new ATOM 0 HB ILE A 73 6.955 0.273 -0.580 1.00 0.00 H new ATOM 0 HG12 ILE A 73 9.885 1.014 -0.912 1.00 0.00 H new ATOM 0 HG13 ILE A 73 9.255 -0.174 0.212 1.00 0.00 H new ATOM 0 HG21 ILE A 73 7.535 0.917 -2.891 1.00 0.00 H new ATOM 0 HG22 ILE A 73 6.505 2.134 -2.101 1.00 0.00 H new ATOM 0 HG23 ILE A 73 8.250 2.428 -2.283 1.00 0.00 H new ATOM 0 HD11 ILE A 73 10.182 -1.257 -1.779 1.00 0.00 H new ATOM 0 HD12 ILE A 73 8.428 -1.540 -1.674 1.00 0.00 H new ATOM 0 HD13 ILE A 73 9.068 -0.334 -2.816 1.00 0.00 H new ATOM 948 N ILE A 74 5.284 2.202 0.669 1.00 0.00 N ATOM 949 CA ILE A 74 3.974 2.843 0.660 1.00 0.00 C ATOM 950 C ILE A 74 3.928 3.988 1.671 1.00 0.00 C ATOM 951 O ILE A 74 3.458 5.083 1.364 1.00 0.00 O ATOM 952 CB ILE A 74 2.851 1.828 0.983 1.00 0.00 C ATOM 953 CG1 ILE A 74 2.853 0.685 -0.033 1.00 0.00 C ATOM 954 CG2 ILE A 74 1.491 2.519 1.009 1.00 0.00 C ATOM 955 CD1 ILE A 74 1.959 -0.469 0.367 1.00 0.00 C ATOM 0 H ILE A 74 5.273 1.232 0.985 1.00 0.00 H new ATOM 0 HA ILE A 74 3.811 3.239 -0.342 1.00 0.00 H new ATOM 0 HB ILE A 74 3.041 1.411 1.972 1.00 0.00 H new ATOM 0 HG12 ILE A 74 2.530 1.068 -1.001 1.00 0.00 H new ATOM 0 HG13 ILE A 74 3.873 0.320 -0.158 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.716 1.788 1.238 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.493 3.297 1.772 1.00 0.00 H new ATOM 0 HG23 ILE A 74 1.292 2.967 0.035 1.00 0.00 H new ATOM 0 HD11 ILE A 74 2.005 -1.246 -0.396 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.295 -0.876 1.321 1.00 0.00 H new ATOM 0 HD13 ILE A 74 0.932 -0.117 0.464 1.00 0.00 H new ATOM 967 N ASN A 75 4.436 3.726 2.871 1.00 0.00 N ATOM 968 CA ASN A 75 4.441 4.714 3.949 1.00 0.00 C ATOM 969 C ASN A 75 5.291 5.921 3.565 1.00 0.00 C ATOM 970 O ASN A 75 4.962 7.063 3.893 1.00 0.00 O ATOM 971 CB ASN A 75 4.981 4.074 5.231 1.00 0.00 C ATOM 972 CG ASN A 75 4.656 4.870 6.483 1.00 0.00 C ATOM 973 OD1 ASN A 75 4.621 6.098 6.471 1.00 0.00 O ATOM 974 ND2 ASN A 75 4.394 4.171 7.576 1.00 0.00 N ATOM 0 H ASN A 75 4.853 2.830 3.125 1.00 0.00 H new ATOM 0 HA ASN A 75 3.420 5.055 4.120 1.00 0.00 H new ATOM 0 HB2 ASN A 75 4.568 3.070 5.330 1.00 0.00 H new ATOM 0 HB3 ASN A 75 6.062 3.967 5.148 1.00 0.00 H new ATOM 0 HD21 ASN A 75 4.154 4.651 8.443 1.00 0.00 H new ATOM 0 HD22 ASN A 75 4.432 3.152 7.551 1.00 0.00 H new ATOM 981 N ASP A 76 6.382 5.655 2.866 1.00 0.00 N ATOM 982 CA ASP A 76 7.259 6.710 2.367 1.00 0.00 C ATOM 983 C ASP A 76 6.505 7.634 1.421 1.00 0.00 C ATOM 984 O ASP A 76 6.686 8.848 1.449 1.00 0.00 O ATOM 985 CB ASP A 76 8.470 6.118 1.646 1.00 0.00 C ATOM 986 CG ASP A 76 9.402 7.188 1.113 1.00 0.00 C ATOM 987 OD1 ASP A 76 10.130 7.802 1.922 1.00 0.00 O ATOM 988 OD2 ASP A 76 9.408 7.423 -0.112 1.00 0.00 O ATOM 0 H ASP A 76 6.686 4.711 2.628 1.00 0.00 H new ATOM 0 HA ASP A 76 7.606 7.285 3.226 1.00 0.00 H new ATOM 0 HB2 ASP A 76 9.018 5.471 2.331 1.00 0.00 H new ATOM 0 HB3 ASP A 76 8.129 5.493 0.821 1.00 0.00 H new ATOM 993 N LEU A 77 5.653 7.048 0.591 1.00 0.00 N ATOM 994 CA LEU A 77 4.825 7.817 -0.331 1.00 0.00 C ATOM 995 C LEU A 77 3.808 8.658 0.439 1.00 0.00 C ATOM 996 O LEU A 77 3.429 9.750 0.013 1.00 0.00 O ATOM 997 CB LEU A 77 4.106 6.868 -1.296 1.00 0.00 C ATOM 998 CG LEU A 77 3.132 7.529 -2.279 1.00 0.00 C ATOM 999 CD1 LEU A 77 3.857 8.518 -3.178 1.00 0.00 C ATOM 1000 CD2 LEU A 77 2.424 6.470 -3.114 1.00 0.00 C ATOM 0 H LEU A 77 5.516 6.039 0.537 1.00 0.00 H new ATOM 0 HA LEU A 77 5.465 8.490 -0.902 1.00 0.00 H new ATOM 0 HB2 LEU A 77 4.857 6.324 -1.868 1.00 0.00 H new ATOM 0 HB3 LEU A 77 3.557 6.131 -0.710 1.00 0.00 H new ATOM 0 HG LEU A 77 2.386 8.078 -1.704 1.00 0.00 H new ATOM 0 HD11 LEU A 77 3.145 8.974 -3.866 1.00 0.00 H new ATOM 0 HD12 LEU A 77 4.319 9.294 -2.567 1.00 0.00 H new ATOM 0 HD13 LEU A 77 4.628 7.996 -3.746 1.00 0.00 H new ATOM 0 HD21 LEU A 77 1.736 6.953 -3.807 1.00 0.00 H new ATOM 0 HD22 LEU A 77 3.161 5.896 -3.676 1.00 0.00 H new ATOM 0 HD23 LEU A 77 1.867 5.801 -2.458 1.00 0.00 H new ATOM 1012 N LEU A 78 3.397 8.151 1.593 1.00 0.00 N ATOM 1013 CA LEU A 78 2.385 8.812 2.404 1.00 0.00 C ATOM 1014 C LEU A 78 2.951 10.028 3.137 1.00 0.00 C ATOM 1015 O LEU A 78 2.198 10.781 3.748 1.00 0.00 O ATOM 1016 CB LEU A 78 1.791 7.834 3.426 1.00 0.00 C ATOM 1017 CG LEU A 78 1.155 6.571 2.841 1.00 0.00 C ATOM 1018 CD1 LEU A 78 0.570 5.710 3.948 1.00 0.00 C ATOM 1019 CD2 LEU A 78 0.082 6.923 1.826 1.00 0.00 C ATOM 0 H LEU A 78 3.751 7.280 1.990 1.00 0.00 H new ATOM 0 HA LEU A 78 1.603 9.153 1.726 1.00 0.00 H new ATOM 0 HB2 LEU A 78 2.579 7.535 4.117 1.00 0.00 H new ATOM 0 HB3 LEU A 78 1.037 8.361 4.011 1.00 0.00 H new ATOM 0 HG LEU A 78 1.935 6.005 2.331 1.00 0.00 H new ATOM 0 HD11 LEU A 78 0.122 4.816 3.515 1.00 0.00 H new ATOM 0 HD12 LEU A 78 1.361 5.421 4.640 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -0.193 6.275 4.484 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -0.354 6.008 1.425 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -0.696 7.514 2.309 1.00 0.00 H new ATOM 0 HD23 LEU A 78 0.525 7.500 1.014 1.00 0.00 H new