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 Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 180:sc=-0.00782 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+ -172:sc= 1.15 (180deg=0.769) USER MOD Single : A 37 GLN : amide:sc= 0.77 K(o=0.77,f=-14!) USER MOD Single : A 38 ASN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 LYS NZ :NH3+ -175:sc= 1.24 (180deg=0.951) USER MOD Single : A 56 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.275) USER MOD Single : A 59 HIS : no HD1:sc= -0.659 K(o=-0.66,f=0.17) USER MOD Single : A 61 MET CE :methyl -161:sc= -0.115 (180deg=-0.576) USER MOD Single : A 67 CYS SG : rot 48:sc= 1.16 USER MOD Single : A 69 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 75 ASN : amide:sc= -0.0248 K(o=-0.025,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 13 1.537 -8.663 6.206 1.00 0.00 N ATOM 9 CA ILE A 13 1.205 -7.611 7.153 1.00 0.00 C ATOM 10 C ILE A 13 -0.112 -6.936 6.796 1.00 0.00 C ATOM 11 O ILE A 13 -0.573 -7.008 5.651 1.00 0.00 O ATOM 12 CB ILE A 13 2.293 -6.519 7.202 1.00 0.00 C ATOM 13 CG1 ILE A 13 2.429 -5.843 5.841 1.00 0.00 C ATOM 14 CG2 ILE A 13 3.629 -7.094 7.642 1.00 0.00 C ATOM 15 CD1 ILE A 13 3.434 -4.714 5.831 1.00 0.00 C ATOM 0 HA ILE A 13 1.127 -8.098 8.125 1.00 0.00 H new ATOM 0 HB ILE A 13 1.988 -5.774 7.937 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.722 -6.588 5.101 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.456 -5.457 5.536 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.376 -6.301 7.667 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.528 -7.529 8.636 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.942 -7.865 6.939 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.481 -4.278 4.833 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.131 -3.950 6.547 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.416 -5.099 6.105 1.00 0.00 H new ATOM 27 N ASP A 14 -0.691 -6.271 7.784 1.00 0.00 N ATOM 28 CA ASP A 14 -1.886 -5.466 7.596 1.00 0.00 C ATOM 29 C ASP A 14 -1.503 -3.998 7.743 1.00 0.00 C ATOM 30 O ASP A 14 -1.252 -3.528 8.854 1.00 0.00 O ATOM 31 CB ASP A 14 -2.958 -5.818 8.639 1.00 0.00 C ATOM 32 CG ASP A 14 -3.378 -7.276 8.623 1.00 0.00 C ATOM 33 OD1 ASP A 14 -4.241 -7.647 7.802 1.00 0.00 O ATOM 34 OD2 ASP A 14 -2.877 -8.052 9.466 1.00 0.00 O ATOM 0 H ASP A 14 -0.343 -6.275 8.743 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.297 -5.663 6.606 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.581 -5.570 9.631 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.836 -5.195 8.467 1.00 0.00 H new ATOM 39 N VAL A 15 -1.437 -3.278 6.636 1.00 0.00 N ATOM 40 CA VAL A 15 -1.006 -1.887 6.670 1.00 0.00 C ATOM 41 C VAL A 15 -2.174 -0.921 6.541 1.00 0.00 C ATOM 42 O VAL A 15 -2.913 -0.944 5.555 1.00 0.00 O ATOM 43 CB VAL A 15 0.038 -1.562 5.580 1.00 0.00 C ATOM 44 CG1 VAL A 15 1.445 -1.643 6.145 1.00 0.00 C ATOM 45 CG2 VAL A 15 -0.100 -2.492 4.390 1.00 0.00 C ATOM 0 H VAL A 15 -1.674 -3.628 5.708 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.541 -1.756 7.647 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.147 -0.543 5.239 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.166 -1.411 5.361 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.552 -0.927 6.960 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.629 -2.650 6.520 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.649 -2.237 3.640 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.047 -3.522 4.714 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.095 -2.386 3.959 1.00 0.00 H new ATOM 55 N PRO A 16 -2.356 -0.068 7.557 1.00 0.00 N ATOM 56 CA PRO A 16 -3.365 0.989 7.544 1.00 0.00 C ATOM 57 C PRO A 16 -3.038 2.061 6.510 1.00 0.00 C ATOM 58 O PRO A 16 -2.153 2.897 6.713 1.00 0.00 O ATOM 59 CB PRO A 16 -3.308 1.581 8.961 1.00 0.00 C ATOM 60 CG PRO A 16 -2.516 0.610 9.770 1.00 0.00 C ATOM 61 CD PRO A 16 -1.592 -0.077 8.808 1.00 0.00 C ATOM 0 HA PRO A 16 -4.351 0.607 7.279 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.837 2.564 8.956 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.309 1.710 9.373 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.955 1.121 10.552 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.169 -0.109 10.264 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.646 0.454 8.707 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.355 -1.091 9.130 1.00 0.00 H new ATOM 69 N VAL A 17 -3.748 2.018 5.403 1.00 0.00 N ATOM 70 CA VAL A 17 -3.558 2.970 4.332 1.00 0.00 C ATOM 71 C VAL A 17 -4.789 3.872 4.205 1.00 0.00 C ATOM 72 O VAL A 17 -5.874 3.424 3.833 1.00 0.00 O ATOM 73 CB VAL A 17 -3.247 2.248 2.990 1.00 0.00 C ATOM 74 CG1 VAL A 17 -4.359 1.287 2.593 1.00 0.00 C ATOM 75 CG2 VAL A 17 -2.971 3.258 1.885 1.00 0.00 C ATOM 0 H VAL A 17 -4.472 1.323 5.221 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.698 3.595 4.572 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.347 1.651 3.139 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.103 0.803 1.650 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.480 0.530 3.368 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.292 1.838 2.476 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.756 2.731 0.956 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.845 3.895 1.747 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.114 3.873 2.160 1.00 0.00 H new ATOM 85 N PRO A 18 -4.635 5.154 4.572 1.00 0.00 N ATOM 86 CA PRO A 18 -5.718 6.141 4.524 1.00 0.00 C ATOM 87 C PRO A 18 -6.469 6.104 3.199 1.00 0.00 C ATOM 88 O PRO A 18 -5.862 6.166 2.127 1.00 0.00 O ATOM 89 CB PRO A 18 -4.983 7.466 4.687 1.00 0.00 C ATOM 90 CG PRO A 18 -3.777 7.127 5.490 1.00 0.00 C ATOM 91 CD PRO A 18 -3.377 5.741 5.066 1.00 0.00 C ATOM 0 HA PRO A 18 -6.477 5.962 5.285 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.710 7.890 3.721 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.604 8.204 5.195 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.973 7.839 5.307 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.996 7.161 6.557 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.613 5.764 4.289 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.967 5.169 5.899 1.00 0.00 H new ATOM 99 N ARG A 19 -7.793 6.016 3.281 1.00 0.00 N ATOM 100 CA ARG A 19 -8.632 5.816 2.103 1.00 0.00 C ATOM 101 C ARG A 19 -8.511 6.981 1.127 1.00 0.00 C ATOM 102 O ARG A 19 -8.728 6.810 -0.069 1.00 0.00 O ATOM 103 CB ARG A 19 -10.096 5.607 2.502 1.00 0.00 C ATOM 104 CG ARG A 19 -10.775 6.856 3.028 1.00 0.00 C ATOM 105 CD ARG A 19 -12.217 6.586 3.432 1.00 0.00 C ATOM 106 NE ARG A 19 -13.009 6.031 2.333 1.00 0.00 N ATOM 107 CZ ARG A 19 -14.311 6.264 2.160 1.00 0.00 C ATOM 108 NH1 ARG A 19 -14.953 7.114 2.953 1.00 0.00 N ATOM 109 NH2 ARG A 19 -14.965 5.666 1.176 1.00 0.00 N ATOM 0 H ARG A 19 -8.311 6.081 4.157 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.277 4.916 1.600 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.649 5.242 1.637 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.147 4.830 3.264 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.222 7.237 3.887 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.751 7.633 2.264 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.232 5.893 4.273 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.675 7.514 3.775 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.536 5.429 1.658 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -14.450 7.593 3.700 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -15.949 7.287 2.815 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -14.473 5.028 0.551 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.961 5.844 1.043 1.00 0.00 H new ATOM 123 N HIS A 20 -8.157 8.157 1.632 1.00 0.00 N ATOM 124 CA HIS A 20 -7.971 9.320 0.775 1.00 0.00 C ATOM 125 C HIS A 20 -6.620 9.248 0.072 1.00 0.00 C ATOM 126 O HIS A 20 -6.478 9.680 -1.071 1.00 0.00 O ATOM 127 CB HIS A 20 -8.069 10.615 1.583 1.00 0.00 C ATOM 128 CG HIS A 20 -8.021 11.849 0.737 1.00 0.00 C ATOM 129 ND1 HIS A 20 -6.892 12.625 0.593 1.00 0.00 N ATOM 130 CD2 HIS A 20 -8.976 12.438 -0.016 1.00 0.00 C ATOM 131 CE1 HIS A 20 -7.159 13.638 -0.209 1.00 0.00 C ATOM 132 NE2 HIS A 20 -8.416 13.545 -0.593 1.00 0.00 N ATOM 0 H HIS A 20 -7.994 8.329 2.624 1.00 0.00 H new ATOM 0 HA HIS A 20 -8.764 9.319 0.027 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -8.998 10.610 2.152 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -7.253 10.647 2.305 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -9.994 12.098 -0.140 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.465 14.412 -0.501 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -8.894 14.193 -1.219 1.00 0.00 H new ATOM 141 N SER A 21 -5.637 8.681 0.756 1.00 0.00 N ATOM 142 CA SER A 21 -4.296 8.560 0.204 1.00 0.00 C ATOM 143 C SER A 21 -4.226 7.387 -0.771 1.00 0.00 C ATOM 144 O SER A 21 -3.360 7.347 -1.646 1.00 0.00 O ATOM 145 CB SER A 21 -3.275 8.381 1.328 1.00 0.00 C ATOM 146 OG SER A 21 -3.343 9.456 2.253 1.00 0.00 O ATOM 0 H SER A 21 -5.743 8.297 1.695 1.00 0.00 H new ATOM 0 HA SER A 21 -4.059 9.475 -0.339 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.459 7.439 1.845 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.271 8.322 0.907 1.00 0.00 H new ATOM 0 HG SER A 21 -2.682 9.319 2.963 1.00 0.00 H new ATOM 152 N VAL A 22 -5.158 6.447 -0.618 1.00 0.00 N ATOM 153 CA VAL A 22 -5.271 5.305 -1.523 1.00 0.00 C ATOM 154 C VAL A 22 -5.403 5.771 -2.974 1.00 0.00 C ATOM 155 O VAL A 22 -4.873 5.141 -3.885 1.00 0.00 O ATOM 156 CB VAL A 22 -6.474 4.405 -1.140 1.00 0.00 C ATOM 157 CG1 VAL A 22 -6.821 3.423 -2.251 1.00 0.00 C ATOM 158 CG2 VAL A 22 -6.165 3.644 0.138 1.00 0.00 C ATOM 0 H VAL A 22 -5.851 6.455 0.131 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.358 4.717 -1.427 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.336 5.054 -0.985 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.669 2.811 -1.944 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.080 3.974 -3.155 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.963 2.781 -2.450 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.015 3.014 0.401 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.284 3.020 -0.014 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.974 4.351 0.945 1.00 0.00 H new ATOM 168 N GLY A 23 -6.082 6.896 -3.172 1.00 0.00 N ATOM 169 CA GLY A 23 -6.246 7.443 -4.508 1.00 0.00 C ATOM 170 C GLY A 23 -4.920 7.751 -5.183 1.00 0.00 C ATOM 171 O GLY A 23 -4.800 7.652 -6.405 1.00 0.00 O ATOM 0 H GLY A 23 -6.523 7.440 -2.430 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.805 6.735 -5.120 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.841 8.355 -4.452 1.00 0.00 H new ATOM 175 N VAL A 24 -3.922 8.115 -4.386 1.00 0.00 N ATOM 176 CA VAL A 24 -2.596 8.429 -4.906 1.00 0.00 C ATOM 177 C VAL A 24 -1.733 7.168 -4.963 1.00 0.00 C ATOM 178 O VAL A 24 -0.939 6.989 -5.888 1.00 0.00 O ATOM 179 CB VAL A 24 -1.889 9.496 -4.046 1.00 0.00 C ATOM 180 CG1 VAL A 24 -0.586 9.939 -4.695 1.00 0.00 C ATOM 181 CG2 VAL A 24 -2.804 10.688 -3.810 1.00 0.00 C ATOM 0 H VAL A 24 -4.007 8.200 -3.373 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.726 8.828 -5.912 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.652 9.050 -3.080 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.106 10.692 -4.070 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.077 9.081 -4.803 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.794 10.363 -5.677 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -2.286 11.429 -3.201 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.078 11.132 -4.767 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.705 10.358 -3.292 1.00 0.00 H new ATOM 191 N VAL A 25 -1.909 6.297 -3.970 1.00 0.00 N ATOM 192 CA VAL A 25 -1.185 5.027 -3.913 1.00 0.00 C ATOM 193 C VAL A 25 -1.586 4.142 -5.087 1.00 0.00 C ATOM 194 O VAL A 25 -0.761 3.438 -5.665 1.00 0.00 O ATOM 195 CB VAL A 25 -1.455 4.272 -2.591 1.00 0.00 C ATOM 196 CG1 VAL A 25 -0.683 2.961 -2.541 1.00 0.00 C ATOM 197 CG2 VAL A 25 -1.099 5.142 -1.400 1.00 0.00 C ATOM 0 H VAL A 25 -2.550 6.448 -3.191 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.121 5.256 -3.965 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.519 4.039 -2.548 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.892 2.451 -1.600 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.989 2.327 -3.373 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.385 3.165 -2.614 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.295 4.595 -0.478 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -0.043 5.408 -1.446 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.703 6.049 -1.419 1.00 0.00 H new ATOM 207 N ILE A 26 -2.861 4.195 -5.436 1.00 0.00 N ATOM 208 CA ILE A 26 -3.360 3.479 -6.594 1.00 0.00 C ATOM 209 C ILE A 26 -3.019 4.252 -7.860 1.00 0.00 C ATOM 210 O ILE A 26 -2.600 3.678 -8.869 1.00 0.00 O ATOM 211 CB ILE A 26 -4.892 3.271 -6.514 1.00 0.00 C ATOM 212 CG1 ILE A 26 -5.254 2.400 -5.309 1.00 0.00 C ATOM 213 CG2 ILE A 26 -5.430 2.652 -7.795 1.00 0.00 C ATOM 214 CD1 ILE A 26 -4.642 1.017 -5.352 1.00 0.00 C ATOM 0 H ILE A 26 -3.569 4.728 -4.931 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.884 2.499 -6.615 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.356 4.249 -6.390 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.930 2.903 -4.398 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.338 2.306 -5.253 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.508 2.518 -7.709 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.212 3.310 -8.636 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.956 1.684 -7.959 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.943 0.458 -4.466 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.986 0.494 -6.245 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.555 1.101 -5.377 1.00 0.00 H new ATOM 226 N GLY A 27 -3.159 5.567 -7.781 1.00 0.00 N ATOM 227 CA GLY A 27 -2.900 6.409 -8.922 1.00 0.00 C ATOM 228 C GLY A 27 -3.993 6.290 -9.951 1.00 0.00 C ATOM 229 O GLY A 27 -5.146 6.643 -9.691 1.00 0.00 O ATOM 0 H GLY A 27 -3.449 6.065 -6.940 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.814 7.446 -8.599 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.945 6.134 -9.370 1.00 0.00 H new ATOM 233 N ARG A 28 -3.638 5.772 -11.109 1.00 0.00 N ATOM 234 CA ARG A 28 -4.604 5.510 -12.156 1.00 0.00 C ATOM 235 C ARG A 28 -4.380 4.113 -12.712 1.00 0.00 C ATOM 236 O ARG A 28 -3.280 3.794 -13.160 1.00 0.00 O ATOM 237 CB ARG A 28 -4.492 6.562 -13.262 1.00 0.00 C ATOM 238 CG ARG A 28 -5.468 6.361 -14.405 1.00 0.00 C ATOM 239 CD ARG A 28 -5.366 7.480 -15.427 1.00 0.00 C ATOM 240 NE ARG A 28 -4.016 7.605 -15.969 1.00 0.00 N ATOM 241 CZ ARG A 28 -3.691 7.332 -17.229 1.00 0.00 C ATOM 242 NH1 ARG A 28 -4.618 6.924 -18.091 1.00 0.00 N ATOM 243 NH2 ARG A 28 -2.436 7.475 -17.631 1.00 0.00 N ATOM 0 H ARG A 28 -2.679 5.522 -11.350 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.610 5.568 -11.741 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.654 7.549 -12.828 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.477 6.551 -13.658 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.270 5.405 -14.890 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.484 6.316 -14.013 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.067 7.293 -16.240 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.659 8.422 -14.964 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.276 7.921 -15.342 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.586 6.819 -17.787 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.361 6.716 -19.056 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.723 7.794 -16.974 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.183 7.266 -18.597 1.00 0.00 H new ATOM 257 N SER A 29 -5.412 3.275 -12.631 1.00 0.00 N ATOM 258 CA SER A 29 -5.339 1.888 -13.097 1.00 0.00 C ATOM 259 C SER A 29 -4.395 1.074 -12.217 1.00 0.00 C ATOM 260 O SER A 29 -3.873 0.037 -12.631 1.00 0.00 O ATOM 261 CB SER A 29 -4.884 1.832 -14.560 1.00 0.00 C ATOM 262 OG SER A 29 -5.777 2.555 -15.394 1.00 0.00 O ATOM 0 H SER A 29 -6.319 3.535 -12.243 1.00 0.00 H new ATOM 0 HA SER A 29 -6.336 1.454 -13.029 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.880 2.246 -14.649 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.831 0.794 -14.890 1.00 0.00 H new ATOM 0 HG SER A 29 -5.468 2.508 -16.323 1.00 0.00 H new ATOM 268 N GLY A 30 -4.181 1.553 -10.997 1.00 0.00 N ATOM 269 CA GLY A 30 -3.282 0.883 -10.081 1.00 0.00 C ATOM 270 C GLY A 30 -1.830 1.027 -10.485 1.00 0.00 C ATOM 271 O GLY A 30 -0.967 0.346 -9.942 1.00 0.00 O ATOM 0 H GLY A 30 -4.617 2.397 -10.626 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.419 1.290 -9.079 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.539 -0.175 -10.033 1.00 0.00 H new ATOM 275 N GLU A 31 -1.567 1.938 -11.419 1.00 0.00 N ATOM 276 CA GLU A 31 -0.232 2.132 -11.981 1.00 0.00 C ATOM 277 C GLU A 31 0.810 2.335 -10.881 1.00 0.00 C ATOM 278 O GLU A 31 1.909 1.782 -10.939 1.00 0.00 O ATOM 279 CB GLU A 31 -0.249 3.346 -12.917 1.00 0.00 C ATOM 280 CG GLU A 31 0.576 3.175 -14.187 1.00 0.00 C ATOM 281 CD GLU A 31 2.062 3.046 -13.931 1.00 0.00 C ATOM 282 OE1 GLU A 31 2.736 4.089 -13.767 1.00 0.00 O ATOM 283 OE2 GLU A 31 2.571 1.908 -13.913 1.00 0.00 O ATOM 0 H GLU A 31 -2.273 2.563 -11.808 1.00 0.00 H new ATOM 0 HA GLU A 31 0.043 1.237 -12.539 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -1.281 3.560 -13.195 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.121 4.214 -12.372 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.229 2.289 -14.719 1.00 0.00 H new ATOM 0 HG3 GLU A 31 0.401 4.029 -14.842 1.00 0.00 H new ATOM 290 N MET A 32 0.449 3.100 -9.862 1.00 0.00 N ATOM 291 CA MET A 32 1.391 3.434 -8.804 1.00 0.00 C ATOM 292 C MET A 32 1.572 2.272 -7.828 1.00 0.00 C ATOM 293 O MET A 32 2.673 2.036 -7.336 1.00 0.00 O ATOM 294 CB MET A 32 0.945 4.689 -8.057 1.00 0.00 C ATOM 295 CG MET A 32 2.008 5.228 -7.111 1.00 0.00 C ATOM 296 SD MET A 32 3.529 5.691 -7.969 1.00 0.00 S ATOM 297 CE MET A 32 4.589 6.117 -6.588 1.00 0.00 C ATOM 0 H MET A 32 -0.482 3.499 -9.745 1.00 0.00 H new ATOM 0 HA MET A 32 2.354 3.631 -9.274 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.684 5.462 -8.780 1.00 0.00 H new ATOM 0 HB3 MET A 32 0.041 4.466 -7.490 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.614 6.097 -6.584 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.235 4.474 -6.358 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.566 6.424 -6.961 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.142 6.936 -6.025 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.705 5.250 -5.937 1.00 0.00 H new ATOM 307 N ILE A 33 0.499 1.534 -7.562 1.00 0.00 N ATOM 308 CA ILE A 33 0.577 0.407 -6.641 1.00 0.00 C ATOM 309 C ILE A 33 1.262 -0.771 -7.327 1.00 0.00 C ATOM 310 O ILE A 33 1.902 -1.602 -6.684 1.00 0.00 O ATOM 311 CB ILE A 33 -0.817 -0.019 -6.113 1.00 0.00 C ATOM 312 CG1 ILE A 33 -0.672 -0.774 -4.790 1.00 0.00 C ATOM 313 CG2 ILE A 33 -1.544 -0.892 -7.125 1.00 0.00 C ATOM 314 CD1 ILE A 33 -1.992 -1.208 -4.193 1.00 0.00 C ATOM 0 H ILE A 33 -0.424 1.693 -7.966 1.00 0.00 H new ATOM 0 HA ILE A 33 1.163 0.725 -5.779 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.405 0.884 -5.952 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.048 -1.654 -4.950 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.150 -0.139 -4.074 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.519 -1.175 -6.727 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.678 -0.338 -8.054 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.957 -1.789 -7.320 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.812 -1.737 -3.257 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.610 -0.331 -4.001 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.507 -1.869 -4.890 1.00 0.00 H new ATOM 326 N LYS A 34 1.125 -0.822 -8.647 1.00 0.00 N ATOM 327 CA LYS A 34 1.806 -1.812 -9.460 1.00 0.00 C ATOM 328 C LYS A 34 3.303 -1.562 -9.422 1.00 0.00 C ATOM 329 O LYS A 34 4.099 -2.497 -9.428 1.00 0.00 O ATOM 330 CB LYS A 34 1.279 -1.758 -10.895 1.00 0.00 C ATOM 331 CG LYS A 34 -0.103 -2.372 -11.059 1.00 0.00 C ATOM 332 CD LYS A 34 -0.018 -3.882 -11.198 1.00 0.00 C ATOM 333 CE LYS A 34 -1.380 -4.497 -11.461 1.00 0.00 C ATOM 334 NZ LYS A 34 -1.274 -5.942 -11.792 1.00 0.00 N ATOM 0 H LYS A 34 0.539 -0.178 -9.179 1.00 0.00 H new ATOM 0 HA LYS A 34 1.612 -2.808 -9.062 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.247 -0.719 -11.223 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.978 -2.278 -11.550 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.722 -2.117 -10.199 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.590 -1.950 -11.938 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.660 -4.135 -12.013 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.405 -4.308 -10.288 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -2.013 -4.370 -10.583 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.865 -3.970 -12.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.224 -6.329 -11.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.691 -6.061 -12.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.834 -6.449 -10.998 1.00 0.00 H new ATOM 348 N LYS A 35 3.671 -0.289 -9.356 1.00 0.00 N ATOM 349 CA LYS A 35 5.064 0.105 -9.236 1.00 0.00 C ATOM 350 C LYS A 35 5.664 -0.487 -7.967 1.00 0.00 C ATOM 351 O LYS A 35 6.775 -1.018 -7.976 1.00 0.00 O ATOM 352 CB LYS A 35 5.175 1.627 -9.189 1.00 0.00 C ATOM 353 CG LYS A 35 6.463 2.161 -9.786 1.00 0.00 C ATOM 354 CD LYS A 35 6.412 2.146 -11.306 1.00 0.00 C ATOM 355 CE LYS A 35 5.248 2.978 -11.822 1.00 0.00 C ATOM 356 NZ LYS A 35 5.181 2.998 -13.305 1.00 0.00 N ATOM 0 H LYS A 35 3.016 0.492 -9.384 1.00 0.00 H new ATOM 0 HA LYS A 35 5.610 -0.269 -10.102 1.00 0.00 H new ATOM 0 HB2 LYS A 35 4.330 2.061 -9.723 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.101 1.956 -8.153 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.635 3.179 -9.435 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.304 1.559 -9.442 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.348 2.535 -11.708 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.315 1.120 -11.660 1.00 0.00 H new ATOM 0 HE2 LYS A 35 4.315 2.579 -11.424 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.342 3.999 -11.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.460 3.682 -13.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 6.106 3.275 -13.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 4.930 2.051 -13.654 1.00 0.00 H new ATOM 370 N ILE A 36 4.908 -0.395 -6.876 1.00 0.00 N ATOM 371 CA ILE A 36 5.335 -0.942 -5.594 1.00 0.00 C ATOM 372 C ILE A 36 5.493 -2.449 -5.687 1.00 0.00 C ATOM 373 O ILE A 36 6.585 -2.981 -5.523 1.00 0.00 O ATOM 374 CB ILE A 36 4.313 -0.665 -4.479 1.00 0.00 C ATOM 375 CG1 ILE A 36 3.792 0.768 -4.544 1.00 0.00 C ATOM 376 CG2 ILE A 36 4.938 -0.944 -3.119 1.00 0.00 C ATOM 377 CD1 ILE A 36 2.505 0.939 -3.778 1.00 0.00 C ATOM 0 H ILE A 36 3.993 0.055 -6.856 1.00 0.00 H new ATOM 0 HA ILE A 36 6.281 -0.457 -5.355 1.00 0.00 H new ATOM 0 HB ILE A 36 3.463 -1.332 -4.624 1.00 0.00 H new ATOM 0 HG12 ILE A 36 4.545 1.446 -4.142 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.634 1.049 -5.585 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.207 -0.745 -2.335 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.249 -1.987 -3.069 1.00 0.00 H new ATOM 0 HG23 ILE A 36 5.806 -0.299 -2.978 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.172 1.974 -3.852 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.743 0.282 -4.196 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.668 0.685 -2.731 1.00 0.00 H new ATOM 389 N GLN A 37 4.381 -3.121 -5.962 1.00 0.00 N ATOM 390 CA GLN A 37 4.331 -4.573 -5.998 1.00 0.00 C ATOM 391 C GLN A 37 5.403 -5.153 -6.917 1.00 0.00 C ATOM 392 O GLN A 37 6.038 -6.153 -6.584 1.00 0.00 O ATOM 393 CB GLN A 37 2.945 -5.030 -6.453 1.00 0.00 C ATOM 394 CG GLN A 37 1.817 -4.572 -5.546 1.00 0.00 C ATOM 395 CD GLN A 37 0.464 -5.072 -6.006 1.00 0.00 C ATOM 396 OE1 GLN A 37 0.021 -6.153 -5.613 1.00 0.00 O ATOM 397 NE2 GLN A 37 -0.202 -4.287 -6.834 1.00 0.00 N ATOM 0 H GLN A 37 3.489 -2.671 -6.166 1.00 0.00 H new ATOM 0 HA GLN A 37 4.527 -4.942 -4.991 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.763 -4.656 -7.460 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.933 -6.118 -6.510 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.005 -4.924 -4.532 1.00 0.00 H new ATOM 0 HG3 GLN A 37 1.805 -3.483 -5.508 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.204 -3.400 -7.133 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.122 -4.568 -7.174 1.00 0.00 H new ATOM 406 N ASN A 38 5.616 -4.503 -8.057 1.00 0.00 N ATOM 407 CA ASN A 38 6.579 -4.978 -9.041 1.00 0.00 C ATOM 408 C ASN A 38 8.012 -4.859 -8.528 1.00 0.00 C ATOM 409 O ASN A 38 8.776 -5.821 -8.579 1.00 0.00 O ATOM 410 CB ASN A 38 6.440 -4.194 -10.353 1.00 0.00 C ATOM 411 CG ASN A 38 7.359 -4.717 -11.443 1.00 0.00 C ATOM 412 OD1 ASN A 38 7.673 -5.904 -11.494 1.00 0.00 O ATOM 413 ND2 ASN A 38 7.808 -3.830 -12.314 1.00 0.00 N ATOM 0 H ASN A 38 5.133 -3.644 -8.321 1.00 0.00 H new ATOM 0 HA ASN A 38 6.364 -6.031 -9.221 1.00 0.00 H new ATOM 0 HB2 ASN A 38 5.407 -4.247 -10.697 1.00 0.00 H new ATOM 0 HB3 ASN A 38 6.661 -3.143 -10.169 1.00 0.00 H new ATOM 0 HD21 ASN A 38 8.438 -4.123 -13.061 1.00 0.00 H new ATOM 0 HD22 ASN A 38 7.525 -2.853 -12.239 1.00 0.00 H new ATOM 420 N ASP A 39 8.375 -3.687 -8.015 1.00 0.00 N ATOM 421 CA ASP A 39 9.765 -3.418 -7.653 1.00 0.00 C ATOM 422 C ASP A 39 10.107 -3.943 -6.269 1.00 0.00 C ATOM 423 O ASP A 39 11.262 -4.250 -5.980 1.00 0.00 O ATOM 424 CB ASP A 39 10.066 -1.924 -7.738 1.00 0.00 C ATOM 425 CG ASP A 39 10.242 -1.459 -9.166 1.00 0.00 C ATOM 426 OD1 ASP A 39 11.303 -1.754 -9.760 1.00 0.00 O ATOM 427 OD2 ASP A 39 9.321 -0.812 -9.709 1.00 0.00 O ATOM 0 H ASP A 39 7.733 -2.914 -7.841 1.00 0.00 H new ATOM 0 HA ASP A 39 10.390 -3.949 -8.371 1.00 0.00 H new ATOM 0 HB2 ASP A 39 9.255 -1.364 -7.272 1.00 0.00 H new ATOM 0 HB3 ASP A 39 10.971 -1.704 -7.172 1.00 0.00 H new ATOM 432 N ALA A 40 9.107 -4.042 -5.413 1.00 0.00 N ATOM 433 CA ALA A 40 9.312 -4.575 -4.077 1.00 0.00 C ATOM 434 C ALA A 40 9.245 -6.091 -4.083 1.00 0.00 C ATOM 435 O ALA A 40 9.834 -6.751 -3.233 1.00 0.00 O ATOM 436 CB ALA A 40 8.292 -4.010 -3.102 1.00 0.00 C ATOM 0 H ALA A 40 8.148 -3.762 -5.617 1.00 0.00 H new ATOM 0 HA ALA A 40 10.307 -4.272 -3.749 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.468 -4.425 -2.110 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.388 -2.925 -3.063 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.287 -4.274 -3.433 1.00 0.00 H new ATOM 442 N GLY A 41 8.530 -6.635 -5.061 1.00 0.00 N ATOM 443 CA GLY A 41 8.353 -8.069 -5.146 1.00 0.00 C ATOM 444 C GLY A 41 7.316 -8.566 -4.162 1.00 0.00 C ATOM 445 O GLY A 41 7.469 -9.632 -3.569 1.00 0.00 O ATOM 0 H GLY A 41 8.068 -6.104 -5.799 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.052 -8.339 -6.158 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.304 -8.565 -4.953 1.00 0.00 H new ATOM 449 N VAL A 42 6.254 -7.788 -3.992 1.00 0.00 N ATOM 450 CA VAL A 42 5.223 -8.105 -3.016 1.00 0.00 C ATOM 451 C VAL A 42 3.853 -8.131 -3.658 1.00 0.00 C ATOM 452 O VAL A 42 3.687 -7.779 -4.827 1.00 0.00 O ATOM 453 CB VAL A 42 5.175 -7.075 -1.866 1.00 0.00 C ATOM 454 CG1 VAL A 42 6.503 -7.024 -1.132 1.00 0.00 C ATOM 455 CG2 VAL A 42 4.780 -5.690 -2.386 1.00 0.00 C ATOM 0 H VAL A 42 6.086 -6.931 -4.520 1.00 0.00 H new ATOM 0 HA VAL A 42 5.481 -9.087 -2.619 1.00 0.00 H new ATOM 0 HB VAL A 42 4.411 -7.395 -1.158 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.446 -6.292 -0.326 1.00 0.00 H new ATOM 0 HG12 VAL A 42 6.726 -8.006 -0.715 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.292 -6.737 -1.827 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.754 -4.984 -1.556 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.510 -5.356 -3.123 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.795 -5.743 -2.849 1.00 0.00 H new ATOM 465 N ARG A 43 2.879 -8.549 -2.879 1.00 0.00 N ATOM 466 CA ARG A 43 1.489 -8.444 -3.267 1.00 0.00 C ATOM 467 C ARG A 43 0.773 -7.521 -2.305 1.00 0.00 C ATOM 468 O ARG A 43 0.791 -7.748 -1.095 1.00 0.00 O ATOM 469 CB ARG A 43 0.816 -9.818 -3.263 1.00 0.00 C ATOM 470 CG ARG A 43 -0.685 -9.777 -3.523 1.00 0.00 C ATOM 471 CD ARG A 43 -0.993 -9.235 -4.908 1.00 0.00 C ATOM 472 NE ARG A 43 -2.414 -9.338 -5.237 1.00 0.00 N ATOM 473 CZ ARG A 43 -3.128 -8.351 -5.781 1.00 0.00 C ATOM 474 NH1 ARG A 43 -2.561 -7.176 -6.024 1.00 0.00 N ATOM 475 NH2 ARG A 43 -4.404 -8.544 -6.093 1.00 0.00 N ATOM 0 H ARG A 43 3.027 -8.970 -1.962 1.00 0.00 H new ATOM 0 HA ARG A 43 1.436 -8.041 -4.279 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.288 -10.444 -4.020 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.994 -10.295 -2.299 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.101 -10.780 -3.422 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.169 -9.154 -2.771 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.683 -8.192 -4.965 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.410 -9.782 -5.649 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.889 -10.219 -5.038 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.578 -7.027 -5.795 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.108 -6.422 -6.440 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.841 -9.449 -5.917 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.947 -7.788 -6.509 1.00 0.00 H new ATOM 489 N ILE A 44 0.179 -6.473 -2.844 1.00 0.00 N ATOM 490 CA ILE A 44 -0.624 -5.557 -2.059 1.00 0.00 C ATOM 491 C ILE A 44 -2.087 -5.730 -2.431 1.00 0.00 C ATOM 492 O ILE A 44 -2.512 -5.354 -3.523 1.00 0.00 O ATOM 493 CB ILE A 44 -0.200 -4.090 -2.293 1.00 0.00 C ATOM 494 CG1 ILE A 44 1.265 -3.881 -1.902 1.00 0.00 C ATOM 495 CG2 ILE A 44 -1.098 -3.143 -1.508 1.00 0.00 C ATOM 496 CD1 ILE A 44 1.862 -2.607 -2.456 1.00 0.00 C ATOM 0 H ILE A 44 0.239 -6.234 -3.834 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.473 -5.786 -1.004 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.307 -3.870 -3.355 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.344 -3.867 -0.815 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.851 -4.730 -2.253 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.785 -2.114 -1.685 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -2.131 -3.269 -1.832 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.022 -3.368 -0.444 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.902 -2.524 -2.139 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.815 -2.627 -3.545 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.300 -1.750 -2.084 1.00 0.00 H new ATOM 508 N GLN A 45 -2.845 -6.314 -1.527 1.00 0.00 N ATOM 509 CA GLN A 45 -4.256 -6.557 -1.758 1.00 0.00 C ATOM 510 C GLN A 45 -5.069 -5.991 -0.607 1.00 0.00 C ATOM 511 O GLN A 45 -4.929 -6.429 0.529 1.00 0.00 O ATOM 512 CB GLN A 45 -4.514 -8.061 -1.913 1.00 0.00 C ATOM 513 CG GLN A 45 -5.981 -8.429 -2.064 1.00 0.00 C ATOM 514 CD GLN A 45 -6.190 -9.916 -2.275 1.00 0.00 C ATOM 515 OE1 GLN A 45 -6.230 -10.393 -3.406 1.00 0.00 O ATOM 516 NE2 GLN A 45 -6.324 -10.660 -1.189 1.00 0.00 N ATOM 0 H GLN A 45 -2.506 -6.632 -0.619 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.560 -6.060 -2.679 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.968 -8.424 -2.784 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.108 -8.579 -1.044 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -6.525 -8.112 -1.174 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -6.404 -7.883 -2.907 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -6.285 -10.227 -0.266 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.466 -11.666 -1.275 1.00 0.00 H new ATOM 525 N PHE A 46 -5.892 -4.997 -0.897 1.00 0.00 N ATOM 526 CA PHE A 46 -6.738 -4.394 0.121 1.00 0.00 C ATOM 527 C PHE A 46 -7.725 -5.422 0.655 1.00 0.00 C ATOM 528 O PHE A 46 -8.417 -6.087 -0.117 1.00 0.00 O ATOM 529 CB PHE A 46 -7.488 -3.187 -0.446 1.00 0.00 C ATOM 530 CG PHE A 46 -6.583 -2.090 -0.920 1.00 0.00 C ATOM 531 CD1 PHE A 46 -6.068 -2.110 -2.203 1.00 0.00 C ATOM 532 CD2 PHE A 46 -6.246 -1.038 -0.081 1.00 0.00 C ATOM 533 CE1 PHE A 46 -5.236 -1.104 -2.645 1.00 0.00 C ATOM 534 CE2 PHE A 46 -5.412 -0.027 -0.519 1.00 0.00 C ATOM 535 CZ PHE A 46 -4.907 -0.060 -1.803 1.00 0.00 C ATOM 0 H PHE A 46 -5.993 -4.591 -1.827 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.105 -4.052 0.939 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -8.114 -3.515 -1.276 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -8.155 -2.791 0.320 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -6.321 -2.924 -2.867 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.639 -1.009 0.924 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.841 -1.132 -3.650 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.156 0.788 0.142 1.00 0.00 H new ATOM 0 HZ PHE A 46 -4.256 0.729 -2.149 1.00 0.00 H new ATOM 545 N LYS A 47 -7.771 -5.556 1.973 1.00 0.00 N ATOM 546 CA LYS A 47 -8.626 -6.543 2.622 1.00 0.00 C ATOM 547 C LYS A 47 -10.092 -6.247 2.350 1.00 0.00 C ATOM 548 O LYS A 47 -10.691 -5.384 2.994 1.00 0.00 O ATOM 549 CB LYS A 47 -8.335 -6.564 4.119 1.00 0.00 C ATOM 550 CG LYS A 47 -6.913 -7.005 4.422 1.00 0.00 C ATOM 551 CD LYS A 47 -6.620 -7.035 5.907 1.00 0.00 C ATOM 552 CE LYS A 47 -7.329 -8.180 6.609 1.00 0.00 C ATOM 553 NZ LYS A 47 -6.864 -8.323 8.012 1.00 0.00 N ATOM 0 H LYS A 47 -7.222 -4.989 2.619 1.00 0.00 H new ATOM 0 HA LYS A 47 -8.411 -7.529 2.211 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.501 -5.570 4.533 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.035 -7.237 4.614 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -6.746 -7.997 4.002 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.214 -6.329 3.930 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.545 -7.126 6.062 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.927 -6.090 6.355 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.405 -8.007 6.596 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.149 -9.109 6.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.302 -9.164 8.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.829 -8.427 8.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.134 -7.478 8.555 1.00 0.00 H new ATOM 650 N GLU A 55 -9.004 4.770 7.441 1.00 0.00 N ATOM 651 CA GLU A 55 -7.864 4.056 6.899 1.00 0.00 C ATOM 652 C GLU A 55 -8.246 2.635 6.514 1.00 0.00 C ATOM 653 O GLU A 55 -8.847 1.900 7.299 1.00 0.00 O ATOM 654 CB GLU A 55 -6.708 4.054 7.904 1.00 0.00 C ATOM 655 CG GLU A 55 -6.110 5.436 8.111 1.00 0.00 C ATOM 656 CD GLU A 55 -5.088 5.493 9.227 1.00 0.00 C ATOM 657 OE1 GLU A 55 -3.931 5.080 9.011 1.00 0.00 O ATOM 658 OE2 GLU A 55 -5.431 5.998 10.315 1.00 0.00 O ATOM 0 HA GLU A 55 -7.536 4.571 5.996 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.063 3.669 8.860 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -5.930 3.374 7.556 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -5.641 5.763 7.183 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -6.912 6.141 8.328 1.00 0.00 H new ATOM 665 N LYS A 56 -7.908 2.276 5.288 1.00 0.00 N ATOM 666 CA LYS A 56 -8.147 0.945 4.764 1.00 0.00 C ATOM 667 C LYS A 56 -7.008 0.032 5.174 1.00 0.00 C ATOM 668 O LYS A 56 -5.974 0.507 5.621 1.00 0.00 O ATOM 669 CB LYS A 56 -8.248 1.008 3.242 1.00 0.00 C ATOM 670 CG LYS A 56 -9.507 1.705 2.749 1.00 0.00 C ATOM 671 CD LYS A 56 -9.498 1.893 1.242 1.00 0.00 C ATOM 672 CE LYS A 56 -9.524 0.567 0.500 1.00 0.00 C ATOM 673 NZ LYS A 56 -9.604 0.760 -0.971 1.00 0.00 N ATOM 0 H LYS A 56 -7.457 2.905 4.624 1.00 0.00 H new ATOM 0 HA LYS A 56 -9.081 0.553 5.166 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -7.375 1.529 2.849 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -8.222 -0.005 2.841 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -10.381 1.121 3.037 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -9.598 2.676 3.235 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -10.361 2.490 0.947 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -8.609 2.453 0.952 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -8.628 -0.004 0.744 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -10.378 -0.021 0.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -9.971 -0.106 -1.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -10.241 1.554 -1.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -8.656 0.967 -1.346 1.00 0.00 H new ATOM 687 N ILE A 57 -7.175 -1.270 5.036 1.00 0.00 N ATOM 688 CA ILE A 57 -6.091 -2.167 5.378 1.00 0.00 C ATOM 689 C ILE A 57 -5.564 -2.864 4.139 1.00 0.00 C ATOM 690 O ILE A 57 -6.239 -3.707 3.540 1.00 0.00 O ATOM 691 CB ILE A 57 -6.489 -3.214 6.440 1.00 0.00 C ATOM 692 CG1 ILE A 57 -7.047 -2.528 7.695 1.00 0.00 C ATOM 693 CG2 ILE A 57 -5.283 -4.075 6.797 1.00 0.00 C ATOM 694 CD1 ILE A 57 -6.053 -1.617 8.393 1.00 0.00 C ATOM 0 H ILE A 57 -8.026 -1.719 4.699 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.306 -1.549 5.813 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.270 -3.852 6.026 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.926 -1.946 7.418 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -7.379 -3.292 8.397 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -5.571 -4.812 7.547 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -4.925 -4.587 5.904 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.490 -3.443 7.196 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.522 -1.170 9.269 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.183 -2.197 8.703 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.739 -0.829 7.708 1.00 0.00 H new ATOM 706 N ALA A 58 -4.366 -2.473 3.742 1.00 0.00 N ATOM 707 CA ALA A 58 -3.680 -3.116 2.645 1.00 0.00 C ATOM 708 C ALA A 58 -3.020 -4.391 3.156 1.00 0.00 C ATOM 709 O ALA A 58 -2.483 -4.407 4.264 1.00 0.00 O ATOM 710 CB ALA A 58 -2.643 -2.174 2.046 1.00 0.00 C ATOM 0 H ALA A 58 -3.848 -1.706 4.170 1.00 0.00 H new ATOM 0 HA ALA A 58 -4.394 -3.369 1.861 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -2.134 -2.671 1.221 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.137 -1.275 1.678 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.915 -1.901 2.810 1.00 0.00 H new ATOM 716 N HIS A 59 -3.069 -5.462 2.386 1.00 0.00 N ATOM 717 CA HIS A 59 -2.466 -6.703 2.824 1.00 0.00 C ATOM 718 C HIS A 59 -1.233 -6.986 1.986 1.00 0.00 C ATOM 719 O HIS A 59 -1.339 -7.411 0.835 1.00 0.00 O ATOM 720 CB HIS A 59 -3.479 -7.850 2.719 1.00 0.00 C ATOM 721 CG HIS A 59 -3.079 -9.113 3.426 1.00 0.00 C ATOM 722 ND1 HIS A 59 -3.799 -10.284 3.319 1.00 0.00 N ATOM 723 CD2 HIS A 59 -2.049 -9.385 4.264 1.00 0.00 C ATOM 724 CE1 HIS A 59 -3.234 -11.219 4.061 1.00 0.00 C ATOM 725 NE2 HIS A 59 -2.170 -10.700 4.646 1.00 0.00 N ATOM 0 H HIS A 59 -3.513 -5.497 1.468 1.00 0.00 H new ATOM 0 HA HIS A 59 -2.167 -6.616 3.869 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -4.433 -7.511 3.123 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -3.642 -8.077 1.665 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -1.277 -8.697 4.574 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -3.583 -12.235 4.171 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -1.540 -11.194 5.278 1.00 0.00 H new ATOM 734 N ILE A 60 -0.073 -6.713 2.561 1.00 0.00 N ATOM 735 CA ILE A 60 1.194 -6.974 1.896 1.00 0.00 C ATOM 736 C ILE A 60 1.639 -8.379 2.241 1.00 0.00 C ATOM 737 O ILE A 60 1.516 -8.798 3.389 1.00 0.00 O ATOM 738 CB ILE A 60 2.284 -5.975 2.328 1.00 0.00 C ATOM 739 CG1 ILE A 60 1.776 -4.538 2.186 1.00 0.00 C ATOM 740 CG2 ILE A 60 3.547 -6.179 1.502 1.00 0.00 C ATOM 741 CD1 ILE A 60 2.792 -3.491 2.592 1.00 0.00 C ATOM 0 H ILE A 60 0.018 -6.308 3.493 1.00 0.00 H new ATOM 0 HA ILE A 60 1.049 -6.862 0.821 1.00 0.00 H new ATOM 0 HB ILE A 60 2.524 -6.154 3.376 1.00 0.00 H new ATOM 0 HG12 ILE A 60 1.484 -4.366 1.150 1.00 0.00 H new ATOM 0 HG13 ILE A 60 0.880 -4.417 2.794 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.308 -5.466 1.819 1.00 0.00 H new ATOM 0 HG22 ILE A 60 3.917 -7.194 1.648 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.321 -6.024 0.447 1.00 0.00 H new ATOM 0 HD11 ILE A 60 2.362 -2.498 2.465 1.00 0.00 H new ATOM 0 HD12 ILE A 60 3.067 -3.636 3.637 1.00 0.00 H new ATOM 0 HD13 ILE A 60 3.680 -3.584 1.967 1.00 0.00 H new ATOM 753 N MET A 61 2.140 -9.114 1.268 1.00 0.00 N ATOM 754 CA MET A 61 2.431 -10.517 1.489 1.00 0.00 C ATOM 755 C MET A 61 3.748 -10.940 0.869 1.00 0.00 C ATOM 756 O MET A 61 4.286 -10.264 -0.011 1.00 0.00 O ATOM 757 CB MET A 61 1.295 -11.383 0.959 1.00 0.00 C ATOM 758 CG MET A 61 0.062 -11.345 1.846 1.00 0.00 C ATOM 759 SD MET A 61 -1.277 -12.383 1.236 1.00 0.00 S ATOM 760 CE MET A 61 -1.662 -11.546 -0.299 1.00 0.00 C ATOM 0 H MET A 61 2.351 -8.771 0.331 1.00 0.00 H new ATOM 0 HA MET A 61 2.523 -10.659 2.566 1.00 0.00 H new ATOM 0 HB2 MET A 61 1.026 -11.049 -0.043 1.00 0.00 H new ATOM 0 HB3 MET A 61 1.641 -12.413 0.869 1.00 0.00 H new ATOM 0 HG2 MET A 61 0.334 -11.667 2.851 1.00 0.00 H new ATOM 0 HG3 MET A 61 -0.290 -10.317 1.925 1.00 0.00 H new ATOM 0 HE1 MET A 61 -2.658 -11.837 -0.632 1.00 0.00 H new ATOM 0 HE2 MET A 61 -1.632 -10.468 -0.143 1.00 0.00 H new ATOM 0 HE3 MET A 61 -0.931 -11.823 -1.058 1.00 0.00 H new ATOM 770 N GLY A 62 4.243 -12.074 1.341 1.00 0.00 N ATOM 771 CA GLY A 62 5.516 -12.588 0.905 1.00 0.00 C ATOM 772 C GLY A 62 6.448 -12.800 2.078 1.00 0.00 C ATOM 773 O GLY A 62 6.074 -13.440 3.063 1.00 0.00 O ATOM 0 H GLY A 62 3.770 -12.655 2.033 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.370 -13.531 0.378 1.00 0.00 H new ATOM 0 HA3 GLY A 62 5.969 -11.894 0.197 1.00 0.00 H new ATOM 777 N PRO A 63 7.664 -12.254 2.014 1.00 0.00 N ATOM 778 CA PRO A 63 8.631 -12.330 3.104 1.00 0.00 C ATOM 779 C PRO A 63 8.337 -11.276 4.170 1.00 0.00 C ATOM 780 O PRO A 63 8.075 -10.120 3.852 1.00 0.00 O ATOM 781 CB PRO A 63 9.974 -12.028 2.417 1.00 0.00 C ATOM 782 CG PRO A 63 9.665 -11.855 0.958 1.00 0.00 C ATOM 783 CD PRO A 63 8.210 -11.512 0.877 1.00 0.00 C ATOM 0 HA PRO A 63 8.613 -13.294 3.613 1.00 0.00 H new ATOM 0 HB2 PRO A 63 10.429 -11.127 2.829 1.00 0.00 H new ATOM 0 HB3 PRO A 63 10.683 -12.842 2.572 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.276 -11.065 0.522 1.00 0.00 H new ATOM 0 HG3 PRO A 63 9.881 -12.768 0.403 1.00 0.00 H new ATOM 0 HD2 PRO A 63 8.037 -10.440 0.968 1.00 0.00 H new ATOM 0 HD3 PRO A 63 7.767 -11.828 -0.068 1.00 0.00 H new ATOM 791 N PRO A 64 8.367 -11.682 5.453 1.00 0.00 N ATOM 792 CA PRO A 64 8.092 -10.795 6.596 1.00 0.00 C ATOM 793 C PRO A 64 8.942 -9.526 6.596 1.00 0.00 C ATOM 794 O PRO A 64 8.453 -8.451 6.939 1.00 0.00 O ATOM 795 CB PRO A 64 8.434 -11.667 7.807 1.00 0.00 C ATOM 796 CG PRO A 64 8.226 -13.059 7.333 1.00 0.00 C ATOM 797 CD PRO A 64 8.643 -13.062 5.889 1.00 0.00 C ATOM 0 HA PRO A 64 7.064 -10.432 6.580 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.462 -11.508 8.133 1.00 0.00 H new ATOM 0 HB3 PRO A 64 7.791 -11.437 8.656 1.00 0.00 H new ATOM 0 HG2 PRO A 64 8.821 -13.764 7.914 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.183 -13.358 7.440 1.00 0.00 H new ATOM 0 HD2 PRO A 64 9.697 -13.317 5.775 1.00 0.00 H new ATOM 0 HD3 PRO A 64 8.075 -13.789 5.308 1.00 0.00 H new ATOM 805 N ASP A 65 10.213 -9.650 6.228 1.00 0.00 N ATOM 806 CA ASP A 65 11.096 -8.485 6.134 1.00 0.00 C ATOM 807 C ASP A 65 10.725 -7.646 4.916 1.00 0.00 C ATOM 808 O ASP A 65 10.750 -6.416 4.958 1.00 0.00 O ATOM 809 CB ASP A 65 12.571 -8.905 6.053 1.00 0.00 C ATOM 810 CG ASP A 65 12.939 -9.557 4.732 1.00 0.00 C ATOM 811 OD1 ASP A 65 12.768 -10.786 4.600 1.00 0.00 O ATOM 812 OD2 ASP A 65 13.406 -8.844 3.821 1.00 0.00 O ATOM 0 H ASP A 65 10.656 -10.538 5.991 1.00 0.00 H new ATOM 0 HA ASP A 65 10.965 -7.890 7.038 1.00 0.00 H new ATOM 0 HB2 ASP A 65 13.200 -8.028 6.205 1.00 0.00 H new ATOM 0 HB3 ASP A 65 12.789 -9.598 6.865 1.00 0.00 H new ATOM 817 N ARG A 66 10.350 -8.327 3.843 1.00 0.00 N ATOM 818 CA ARG A 66 9.973 -7.670 2.602 1.00 0.00 C ATOM 819 C ARG A 66 8.637 -6.954 2.757 1.00 0.00 C ATOM 820 O ARG A 66 8.385 -5.952 2.097 1.00 0.00 O ATOM 821 CB ARG A 66 9.918 -8.702 1.477 1.00 0.00 C ATOM 822 CG ARG A 66 9.439 -8.177 0.134 1.00 0.00 C ATOM 823 CD ARG A 66 10.207 -6.940 -0.287 1.00 0.00 C ATOM 824 NE ARG A 66 11.653 -7.094 -0.126 1.00 0.00 N ATOM 825 CZ ARG A 66 12.558 -6.429 -0.838 1.00 0.00 C ATOM 826 NH1 ARG A 66 12.181 -5.704 -1.882 1.00 0.00 N ATOM 827 NH2 ARG A 66 13.846 -6.535 -0.539 1.00 0.00 N ATOM 0 H ARG A 66 10.299 -9.345 3.809 1.00 0.00 H new ATOM 0 HA ARG A 66 10.721 -6.918 2.352 1.00 0.00 H new ATOM 0 HB2 ARG A 66 10.913 -9.127 1.348 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.261 -9.516 1.785 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.554 -8.953 -0.623 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.376 -7.944 0.192 1.00 0.00 H new ATOM 0 HD2 ARG A 66 9.983 -6.715 -1.330 1.00 0.00 H new ATOM 0 HD3 ARG A 66 9.868 -6.088 0.303 1.00 0.00 H new ATOM 0 HE ARG A 66 11.988 -7.753 0.577 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.195 -5.656 -2.140 1.00 0.00 H new ATOM 0 HH12 ARG A 66 12.877 -5.195 -2.427 1.00 0.00 H new ATOM 0 HH21 ARG A 66 14.142 -7.127 0.237 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.540 -6.025 -1.085 1.00 0.00 H new ATOM 841 N CYS A 67 7.792 -7.470 3.637 1.00 0.00 N ATOM 842 CA CYS A 67 6.536 -6.814 3.959 1.00 0.00 C ATOM 843 C CYS A 67 6.807 -5.446 4.572 1.00 0.00 C ATOM 844 O CYS A 67 6.151 -4.468 4.233 1.00 0.00 O ATOM 845 CB CYS A 67 5.707 -7.676 4.914 1.00 0.00 C ATOM 846 SG CYS A 67 5.258 -9.295 4.244 1.00 0.00 S ATOM 0 H CYS A 67 7.955 -8.342 4.141 1.00 0.00 H new ATOM 0 HA CYS A 67 5.965 -6.681 3.040 1.00 0.00 H new ATOM 0 HB2 CYS A 67 6.268 -7.820 5.837 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.796 -7.137 5.175 1.00 0.00 H new ATOM 0 HG CYS A 67 6.311 -9.861 3.734 1.00 0.00 H new ATOM 852 N GLU A 68 7.805 -5.377 5.449 1.00 0.00 N ATOM 853 CA GLU A 68 8.185 -4.118 6.077 1.00 0.00 C ATOM 854 C GLU A 68 8.859 -3.195 5.065 1.00 0.00 C ATOM 855 O GLU A 68 8.674 -1.980 5.096 1.00 0.00 O ATOM 856 CB GLU A 68 9.129 -4.359 7.252 1.00 0.00 C ATOM 857 CG GLU A 68 8.565 -5.273 8.322 1.00 0.00 C ATOM 858 CD GLU A 68 9.414 -5.261 9.572 1.00 0.00 C ATOM 859 OE1 GLU A 68 10.381 -6.046 9.654 1.00 0.00 O ATOM 860 OE2 GLU A 68 9.133 -4.442 10.471 1.00 0.00 O ATOM 0 H GLU A 68 8.364 -6.179 5.740 1.00 0.00 H new ATOM 0 HA GLU A 68 7.276 -3.643 6.446 1.00 0.00 H new ATOM 0 HB2 GLU A 68 10.058 -4.788 6.876 1.00 0.00 H new ATOM 0 HB3 GLU A 68 9.381 -3.400 7.704 1.00 0.00 H new ATOM 0 HG2 GLU A 68 7.550 -4.962 8.569 1.00 0.00 H new ATOM 0 HG3 GLU A 68 8.501 -6.290 7.935 1.00 0.00 H new ATOM 867 N HIS A 69 9.645 -3.787 4.174 1.00 0.00 N ATOM 868 CA HIS A 69 10.323 -3.037 3.123 1.00 0.00 C ATOM 869 C HIS A 69 9.295 -2.451 2.159 1.00 0.00 C ATOM 870 O HIS A 69 9.438 -1.328 1.686 1.00 0.00 O ATOM 871 CB HIS A 69 11.294 -3.953 2.368 1.00 0.00 C ATOM 872 CG HIS A 69 12.355 -3.230 1.593 1.00 0.00 C ATOM 873 ND1 HIS A 69 13.676 -3.222 1.979 1.00 0.00 N ATOM 874 CD2 HIS A 69 12.296 -2.516 0.445 1.00 0.00 C ATOM 875 CE1 HIS A 69 14.384 -2.534 1.106 1.00 0.00 C ATOM 876 NE2 HIS A 69 13.571 -2.099 0.164 1.00 0.00 N ATOM 0 H HIS A 69 9.829 -4.790 4.158 1.00 0.00 H new ATOM 0 HA HIS A 69 10.889 -2.222 3.575 1.00 0.00 H new ATOM 0 HB2 HIS A 69 11.775 -4.620 3.083 1.00 0.00 H new ATOM 0 HB3 HIS A 69 10.724 -4.579 1.682 1.00 0.00 H new ATOM 0 HD2 HIS A 69 11.411 -2.313 -0.140 1.00 0.00 H new ATOM 0 HE1 HIS A 69 15.448 -2.357 1.154 1.00 0.00 H new ATOM 0 HE2 HIS A 69 13.847 -1.541 -0.644 1.00 0.00 H new ATOM 885 N ALA A 70 8.254 -3.227 1.882 1.00 0.00 N ATOM 886 CA ALA A 70 7.162 -2.783 1.030 1.00 0.00 C ATOM 887 C ALA A 70 6.307 -1.755 1.761 1.00 0.00 C ATOM 888 O ALA A 70 5.823 -0.793 1.164 1.00 0.00 O ATOM 889 CB ALA A 70 6.323 -3.973 0.590 1.00 0.00 C ATOM 0 H ALA A 70 8.145 -4.176 2.240 1.00 0.00 H new ATOM 0 HA ALA A 70 7.577 -2.310 0.140 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.509 -3.628 -0.047 1.00 0.00 H new ATOM 0 HB2 ALA A 70 6.947 -4.673 0.034 1.00 0.00 H new ATOM 0 HB3 ALA A 70 5.911 -4.472 1.467 1.00 0.00 H new ATOM 895 N ALA A 71 6.141 -1.966 3.065 1.00 0.00 N ATOM 896 CA ALA A 71 5.436 -1.023 3.918 1.00 0.00 C ATOM 897 C ALA A 71 6.156 0.312 3.887 1.00 0.00 C ATOM 898 O ALA A 71 5.537 1.371 3.911 1.00 0.00 O ATOM 899 CB ALA A 71 5.358 -1.542 5.347 1.00 0.00 C ATOM 0 H ALA A 71 6.490 -2.791 3.554 1.00 0.00 H new ATOM 0 HA ALA A 71 4.419 -0.900 3.547 1.00 0.00 H new ATOM 0 HB1 ALA A 71 4.827 -0.821 5.968 1.00 0.00 H new ATOM 0 HB2 ALA A 71 4.826 -2.493 5.360 1.00 0.00 H new ATOM 0 HB3 ALA A 71 6.365 -1.684 5.738 1.00 0.00 H new ATOM 905 N ARG A 72 7.479 0.238 3.829 1.00 0.00 N ATOM 906 CA ARG A 72 8.319 1.418 3.732 1.00 0.00 C ATOM 907 C ARG A 72 8.057 2.166 2.430 1.00 0.00 C ATOM 908 O ARG A 72 7.943 3.383 2.435 1.00 0.00 O ATOM 909 CB ARG A 72 9.802 1.028 3.842 1.00 0.00 C ATOM 910 CG ARG A 72 10.781 2.146 3.494 1.00 0.00 C ATOM 911 CD ARG A 72 10.655 3.339 4.430 1.00 0.00 C ATOM 912 NE ARG A 72 11.530 4.435 4.020 1.00 0.00 N ATOM 913 CZ ARG A 72 11.154 5.714 3.966 1.00 0.00 C ATOM 914 NH1 ARG A 72 9.939 6.071 4.373 1.00 0.00 N ATOM 915 NH2 ARG A 72 11.996 6.636 3.519 1.00 0.00 N ATOM 0 H ARG A 72 7.996 -0.641 3.848 1.00 0.00 H new ATOM 0 HA ARG A 72 8.072 2.083 4.559 1.00 0.00 H new ATOM 0 HB2 ARG A 72 10.001 0.692 4.860 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.991 0.180 3.184 1.00 0.00 H new ATOM 0 HG2 ARG A 72 11.799 1.760 3.537 1.00 0.00 H new ATOM 0 HG3 ARG A 72 10.607 2.472 2.469 1.00 0.00 H new ATOM 0 HD2 ARG A 72 9.621 3.684 4.445 1.00 0.00 H new ATOM 0 HD3 ARG A 72 10.904 3.034 5.446 1.00 0.00 H new ATOM 0 HE ARG A 72 12.489 4.208 3.758 1.00 0.00 H new ATOM 0 HH11 ARG A 72 9.292 5.366 4.727 1.00 0.00 H new ATOM 0 HH12 ARG A 72 9.654 7.049 4.331 1.00 0.00 H new ATOM 0 HH21 ARG A 72 12.932 6.368 3.216 1.00 0.00 H new ATOM 0 HH22 ARG A 72 11.707 7.613 3.478 1.00 0.00 H new ATOM 929 N ILE A 73 7.954 1.437 1.326 1.00 0.00 N ATOM 930 CA ILE A 73 7.687 2.050 0.027 1.00 0.00 C ATOM 931 C ILE A 73 6.342 2.781 0.037 1.00 0.00 C ATOM 932 O ILE A 73 6.250 3.951 -0.343 1.00 0.00 O ATOM 933 CB ILE A 73 7.696 1.002 -1.111 1.00 0.00 C ATOM 934 CG1 ILE A 73 9.068 0.329 -1.203 1.00 0.00 C ATOM 935 CG2 ILE A 73 7.331 1.648 -2.441 1.00 0.00 C ATOM 936 CD1 ILE A 73 9.183 -0.679 -2.330 1.00 0.00 C ATOM 0 H ILE A 73 8.051 0.422 1.302 1.00 0.00 H new ATOM 0 HA ILE A 73 8.486 2.768 -0.158 1.00 0.00 H new ATOM 0 HB ILE A 73 6.949 0.242 -0.884 1.00 0.00 H new ATOM 0 HG12 ILE A 73 9.830 1.097 -1.336 1.00 0.00 H new ATOM 0 HG13 ILE A 73 9.281 -0.171 -0.258 1.00 0.00 H new ATOM 0 HG21 ILE A 73 7.343 0.893 -3.228 1.00 0.00 H new ATOM 0 HG22 ILE A 73 6.334 2.084 -2.372 1.00 0.00 H new ATOM 0 HG23 ILE A 73 8.054 2.429 -2.676 1.00 0.00 H new ATOM 0 HD11 ILE A 73 10.183 -1.112 -2.330 1.00 0.00 H new ATOM 0 HD12 ILE A 73 8.445 -1.469 -2.188 1.00 0.00 H new ATOM 0 HD13 ILE A 73 9.003 -0.181 -3.283 1.00 0.00 H new ATOM 948 N ILE A 74 5.308 2.087 0.492 1.00 0.00 N ATOM 949 CA ILE A 74 3.968 2.662 0.558 1.00 0.00 C ATOM 950 C ILE A 74 3.932 3.853 1.517 1.00 0.00 C ATOM 951 O ILE A 74 3.361 4.898 1.211 1.00 0.00 O ATOM 952 CB ILE A 74 2.927 1.608 1.005 1.00 0.00 C ATOM 953 CG1 ILE A 74 2.909 0.428 0.032 1.00 0.00 C ATOM 954 CG2 ILE A 74 1.541 2.233 1.109 1.00 0.00 C ATOM 955 CD1 ILE A 74 2.057 -0.728 0.509 1.00 0.00 C ATOM 0 H ILE A 74 5.370 1.124 0.822 1.00 0.00 H new ATOM 0 HA ILE A 74 3.713 3.003 -0.445 1.00 0.00 H new ATOM 0 HB ILE A 74 3.213 1.240 1.990 1.00 0.00 H new ATOM 0 HG12 ILE A 74 2.538 0.769 -0.935 1.00 0.00 H new ATOM 0 HG13 ILE A 74 3.930 0.078 -0.123 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.823 1.476 1.425 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.560 3.042 1.840 1.00 0.00 H new ATOM 0 HG23 ILE A 74 1.247 2.629 0.137 1.00 0.00 H new ATOM 0 HD11 ILE A 74 2.088 -1.531 -0.227 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.441 -1.094 1.461 1.00 0.00 H new ATOM 0 HD13 ILE A 74 1.028 -0.393 0.637 1.00 0.00 H new ATOM 967 N ASN A 75 4.573 3.694 2.664 1.00 0.00 N ATOM 968 CA ASN A 75 4.581 4.727 3.696 1.00 0.00 C ATOM 969 C ASN A 75 5.383 5.939 3.241 1.00 0.00 C ATOM 970 O ASN A 75 5.066 7.077 3.580 1.00 0.00 O ATOM 971 CB ASN A 75 5.176 4.165 4.980 1.00 0.00 C ATOM 972 CG ASN A 75 4.801 4.975 6.204 1.00 0.00 C ATOM 973 OD1 ASN A 75 3.786 5.671 6.218 1.00 0.00 O ATOM 974 ND2 ASN A 75 5.606 4.876 7.251 1.00 0.00 N ATOM 0 H ASN A 75 5.099 2.855 2.908 1.00 0.00 H new ATOM 0 HA ASN A 75 3.554 5.043 3.879 1.00 0.00 H new ATOM 0 HB2 ASN A 75 4.838 3.137 5.112 1.00 0.00 H new ATOM 0 HB3 ASN A 75 6.262 4.134 4.889 1.00 0.00 H new ATOM 0 HD21 ASN A 75 5.394 5.387 8.108 1.00 0.00 H new ATOM 0 HD22 ASN A 75 6.438 4.289 7.201 1.00 0.00 H new ATOM 981 N ASP A 76 6.429 5.677 2.470 1.00 0.00 N ATOM 982 CA ASP A 76 7.264 6.736 1.898 1.00 0.00 C ATOM 983 C ASP A 76 6.458 7.579 0.914 1.00 0.00 C ATOM 984 O ASP A 76 6.725 8.766 0.724 1.00 0.00 O ATOM 985 CB ASP A 76 8.487 6.131 1.200 1.00 0.00 C ATOM 986 CG ASP A 76 9.427 7.174 0.634 1.00 0.00 C ATOM 987 OD1 ASP A 76 10.096 7.871 1.425 1.00 0.00 O ATOM 988 OD2 ASP A 76 9.513 7.287 -0.609 1.00 0.00 O ATOM 0 H ASP A 76 6.725 4.733 2.222 1.00 0.00 H new ATOM 0 HA ASP A 76 7.606 7.381 2.708 1.00 0.00 H new ATOM 0 HB2 ASP A 76 9.031 5.508 1.910 1.00 0.00 H new ATOM 0 HB3 ASP A 76 8.151 5.478 0.394 1.00 0.00 H new ATOM 993 N LEU A 77 5.471 6.955 0.292 1.00 0.00 N ATOM 994 CA LEU A 77 4.534 7.665 -0.566 1.00 0.00 C ATOM 995 C LEU A 77 3.563 8.459 0.309 1.00 0.00 C ATOM 996 O LEU A 77 3.313 9.643 0.071 1.00 0.00 O ATOM 997 CB LEU A 77 3.770 6.656 -1.440 1.00 0.00 C ATOM 998 CG LEU A 77 3.199 7.186 -2.764 1.00 0.00 C ATOM 999 CD1 LEU A 77 2.615 6.040 -3.569 1.00 0.00 C ATOM 1000 CD2 LEU A 77 2.134 8.248 -2.530 1.00 0.00 C ATOM 0 H LEU A 77 5.297 5.953 0.365 1.00 0.00 H new ATOM 0 HA LEU A 77 5.071 8.353 -1.219 1.00 0.00 H new ATOM 0 HB2 LEU A 77 4.439 5.826 -1.666 1.00 0.00 H new ATOM 0 HB3 LEU A 77 2.947 6.251 -0.852 1.00 0.00 H new ATOM 0 HG LEU A 77 4.016 7.647 -3.320 1.00 0.00 H new ATOM 0 HD11 LEU A 77 2.212 6.422 -4.507 1.00 0.00 H new ATOM 0 HD12 LEU A 77 3.396 5.309 -3.781 1.00 0.00 H new ATOM 0 HD13 LEU A 77 1.818 5.564 -2.998 1.00 0.00 H new ATOM 0 HD21 LEU A 77 1.753 8.599 -3.489 1.00 0.00 H new ATOM 0 HD22 LEU A 77 1.316 7.821 -1.949 1.00 0.00 H new ATOM 0 HD23 LEU A 77 2.569 9.085 -1.984 1.00 0.00 H new ATOM 1012 N LEU A 78 3.047 7.796 1.339 1.00 0.00 N ATOM 1013 CA LEU A 78 2.053 8.384 2.229 1.00 0.00 C ATOM 1014 C LEU A 78 2.596 9.594 2.981 1.00 0.00 C ATOM 1015 O LEU A 78 1.881 10.570 3.182 1.00 0.00 O ATOM 1016 CB LEU A 78 1.554 7.343 3.234 1.00 0.00 C ATOM 1017 CG LEU A 78 0.841 6.134 2.622 1.00 0.00 C ATOM 1018 CD1 LEU A 78 0.392 5.173 3.712 1.00 0.00 C ATOM 1019 CD2 LEU A 78 -0.346 6.584 1.785 1.00 0.00 C ATOM 0 H LEU A 78 3.305 6.839 1.579 1.00 0.00 H new ATOM 0 HA LEU A 78 1.227 8.720 1.603 1.00 0.00 H new ATOM 0 HB2 LEU A 78 2.404 6.987 3.816 1.00 0.00 H new ATOM 0 HB3 LEU A 78 0.873 7.832 3.931 1.00 0.00 H new ATOM 0 HG LEU A 78 1.543 5.612 1.971 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.113 4.320 3.259 1.00 0.00 H new ATOM 0 HD12 LEU A 78 1.261 4.826 4.271 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -0.294 5.684 4.388 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -0.841 5.712 1.358 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -1.050 7.129 2.415 1.00 0.00 H new ATOM 0 HD23 LEU A 78 0.001 7.234 0.982 1.00 0.00 H new