USER MOD reduce.3.24.130724 H: found=0, std=0, add=409, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 408 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 11 ASN : amide:sc= -0.415 K(o=-0.26,f=-5.3) USER MOD Set 1.2: A 40 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.774) USER MOD Set 1.3: A 43 HIS :FLIP no HD1:sc= 0.16 F(o=-2.8,f=-0.26) USER MOD Single : A 1 VAL N :NH3+ 179:sc= -0.34 (180deg=-0.342) USER MOD Single : A 5 TYR OH : rot 124:sc= 1.17 USER MOD Single : A 8 GLN : amide:sc= 1.17 K(o=1.2,f=0) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.275 X(o=-0.28,f=-0.1) USER MOD Single : A 20 SER OG : rot 180:sc= 0.013 USER MOD Single : A 21 SER OG : rot 180:sc= 0.161 USER MOD Single : A 25 THR OG1 : rot 96:sc= 1.27 USER MOD Single : A 28 LYS NZ :NH3+ -169:sc= -0.0099 (180deg=-0.146) USER MOD Single : A 30 LYS NZ :NH3+ 134:sc= -0.0683 (180deg=-1.35!) USER MOD Single : A 33 THR OG1 : rot 79:sc= 1.25 USER MOD Single : A 34 SER OG : rot -13:sc= 1.04 USER MOD Single : A 36 HIS :FLIP no HD1:sc= -0.575 F(o=-2.2,f=-0.58) USER MOD Single : A 50 ASN : amide:sc= 0.968 K(o=0.97,f=-3.1!) USER MOD Single : A 55 ASN : amide:sc= 0.245 K(o=0.25,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.192 12.004 5.577 1.00 0.00 N ATOM 2 CA VAL A 1 6.151 10.735 4.806 1.00 0.00 C ATOM 3 C VAL A 1 5.093 9.824 5.350 1.00 0.00 C ATOM 4 O VAL A 1 4.566 10.029 6.444 1.00 0.00 O ATOM 5 CB VAL A 1 7.509 10.032 4.783 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.456 10.864 3.895 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.062 9.787 6.207 1.00 0.00 C ATOM 0 H1 VAL A 1 6.942 12.617 5.198 1.00 0.00 H new ATOM 0 H2 VAL A 1 5.275 12.489 5.497 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.388 11.796 6.577 1.00 0.00 H new ATOM 0 HA VAL A 1 5.902 10.989 3.776 1.00 0.00 H new ATOM 0 HB VAL A 1 7.410 9.034 4.356 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.435 10.386 3.859 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.047 10.928 2.887 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.557 11.867 4.310 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.028 9.286 6.141 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.183 10.741 6.720 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.366 9.161 6.765 1.00 0.00 H new ATOM 19 N ARG A 2 4.740 8.779 4.575 1.00 0.00 N ATOM 20 CA ARG A 2 3.720 7.841 4.968 1.00 0.00 C ATOM 21 C ARG A 2 4.441 6.629 5.463 1.00 0.00 C ATOM 22 O ARG A 2 5.450 6.234 4.876 1.00 0.00 O ATOM 23 CB ARG A 2 2.804 7.384 3.799 1.00 0.00 C ATOM 24 CG ARG A 2 2.423 8.512 2.822 1.00 0.00 C ATOM 25 CD ARG A 2 1.593 9.648 3.443 1.00 0.00 C ATOM 26 NE ARG A 2 0.141 9.252 3.473 1.00 0.00 N ATOM 27 CZ ARG A 2 -0.554 8.960 4.616 1.00 0.00 C ATOM 28 NH1 ARG A 2 0.045 8.979 5.841 1.00 0.00 N ATOM 29 NH2 ARG A 2 -1.881 8.641 4.527 1.00 0.00 N ATOM 0 H ARG A 2 5.163 8.580 3.668 1.00 0.00 H new ATOM 0 HA ARG A 2 3.080 8.324 5.707 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.308 6.592 3.245 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.892 6.953 4.213 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.336 8.935 2.403 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.861 8.082 1.993 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.944 9.859 4.453 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.719 10.563 2.864 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.357 9.198 2.585 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.034 9.215 5.921 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.496 8.757 6.677 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.341 8.623 3.617 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.410 8.421 5.371 1.00 0.00 H new ATOM 43 N ASP A 3 3.922 5.987 6.529 1.00 0.00 N ATOM 44 CA ASP A 3 4.227 4.616 6.824 1.00 0.00 C ATOM 45 C ASP A 3 2.814 4.181 6.997 1.00 0.00 C ATOM 46 O ASP A 3 2.106 4.750 7.828 1.00 0.00 O ATOM 47 CB ASP A 3 5.007 4.341 8.138 1.00 0.00 C ATOM 48 CG ASP A 3 6.296 5.163 8.172 1.00 0.00 C ATOM 49 OD1 ASP A 3 7.180 4.914 7.312 1.00 0.00 O ATOM 50 OD2 ASP A 3 6.412 6.051 9.059 1.00 0.00 O ATOM 0 H ASP A 3 3.284 6.423 7.194 1.00 0.00 H new ATOM 0 HA ASP A 3 4.871 4.141 6.084 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.385 4.592 8.997 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.242 3.279 8.214 1.00 0.00 H new ATOM 55 N GLY A 4 2.317 3.273 6.148 1.00 0.00 N ATOM 56 CA GLY A 4 0.969 2.818 6.279 1.00 0.00 C ATOM 57 C GLY A 4 1.015 1.572 5.490 1.00 0.00 C ATOM 58 O GLY A 4 2.082 1.212 4.987 1.00 0.00 O ATOM 0 H GLY A 4 2.839 2.855 5.378 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.694 2.638 7.318 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.251 3.534 5.878 1.00 0.00 H new ATOM 62 N TYR A 5 -0.155 0.938 5.257 1.00 0.00 N ATOM 63 CA TYR A 5 -0.265 -0.038 4.202 1.00 0.00 C ATOM 64 C TYR A 5 -0.349 0.782 2.942 1.00 0.00 C ATOM 65 O TYR A 5 -0.916 1.873 2.975 1.00 0.00 O ATOM 66 CB TYR A 5 -1.528 -0.924 4.291 1.00 0.00 C ATOM 67 CG TYR A 5 -1.369 -2.045 5.269 1.00 0.00 C ATOM 68 CD1 TYR A 5 -1.760 -1.895 6.612 1.00 0.00 C ATOM 69 CD2 TYR A 5 -0.911 -3.296 4.826 1.00 0.00 C ATOM 70 CE1 TYR A 5 -1.726 -2.987 7.488 1.00 0.00 C ATOM 71 CE2 TYR A 5 -0.889 -4.390 5.694 1.00 0.00 C ATOM 72 CZ TYR A 5 -1.318 -4.241 7.020 1.00 0.00 C ATOM 73 OH TYR A 5 -1.435 -5.374 7.850 1.00 0.00 O ATOM 0 H TYR A 5 -1.012 1.095 5.787 1.00 0.00 H new ATOM 0 HA TYR A 5 0.580 -0.725 4.252 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.380 -0.310 4.582 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.752 -1.334 3.306 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.089 -0.931 6.970 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -0.573 -3.413 3.807 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.014 -2.862 8.521 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.541 -5.351 5.344 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.972 -6.057 7.397 1.00 0.00 H new ATOM 83 N ILE A 6 0.232 0.305 1.821 1.00 0.00 N ATOM 84 CA ILE A 6 0.055 0.922 0.534 1.00 0.00 C ATOM 85 C ILE A 6 -1.132 0.223 -0.061 1.00 0.00 C ATOM 86 O ILE A 6 -1.324 -1.002 0.088 1.00 0.00 O ATOM 87 CB ILE A 6 1.302 0.939 -0.362 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.086 1.738 -1.672 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.816 -0.488 -0.618 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.325 1.866 -2.561 1.00 0.00 C ATOM 0 H ILE A 6 0.833 -0.519 1.806 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.120 1.993 0.637 1.00 0.00 H new ATOM 0 HB ILE A 6 2.082 1.474 0.179 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.293 1.259 -2.246 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.735 2.738 -1.417 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.700 -0.448 -1.255 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.074 -0.957 0.331 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.039 -1.071 -1.112 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.075 2.441 -3.453 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.116 2.375 -2.011 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.667 0.873 -2.853 1.00 0.00 H new ATOM 102 N ALA A 7 -1.928 1.077 -0.735 1.00 0.00 N ATOM 103 CA ALA A 7 -3.100 0.822 -1.476 1.00 0.00 C ATOM 104 C ALA A 7 -2.874 1.768 -2.594 1.00 0.00 C ATOM 105 O ALA A 7 -1.902 2.524 -2.565 1.00 0.00 O ATOM 106 CB ALA A 7 -4.407 1.225 -0.777 1.00 0.00 C ATOM 0 H ALA A 7 -1.704 2.072 -0.751 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.230 -0.237 -1.698 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.253 0.991 -1.424 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.503 0.676 0.160 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.394 2.295 -0.570 1.00 0.00 H new ATOM 112 N GLN A 8 -3.793 1.758 -3.566 1.00 0.00 N ATOM 113 CA GLN A 8 -3.884 2.674 -4.662 1.00 0.00 C ATOM 114 C GLN A 8 -4.673 3.838 -4.093 1.00 0.00 C ATOM 115 O GLN A 8 -5.423 3.586 -3.143 1.00 0.00 O ATOM 116 CB GLN A 8 -4.647 2.015 -5.845 1.00 0.00 C ATOM 117 CG GLN A 8 -3.995 0.687 -6.295 1.00 0.00 C ATOM 118 CD GLN A 8 -4.912 -0.097 -7.242 1.00 0.00 C ATOM 119 OE1 GLN A 8 -5.107 0.298 -8.397 1.00 0.00 O ATOM 120 NE2 GLN A 8 -5.474 -1.242 -6.754 1.00 0.00 N ATOM 0 H GLN A 8 -4.532 1.056 -3.591 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.912 2.978 -5.051 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.680 1.829 -5.550 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.676 2.707 -6.687 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.048 0.896 -6.794 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.767 0.078 -5.420 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.287 -1.533 -5.794 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.080 -1.806 -7.349 1.00 0.00 H new ATOM 129 N PRO A 9 -4.561 5.088 -4.556 1.00 0.00 N ATOM 130 CA PRO A 9 -4.761 6.234 -3.675 1.00 0.00 C ATOM 131 C PRO A 9 -6.148 6.478 -3.154 1.00 0.00 C ATOM 132 O PRO A 9 -6.273 7.239 -2.195 1.00 0.00 O ATOM 133 CB PRO A 9 -4.332 7.438 -4.520 1.00 0.00 C ATOM 134 CG PRO A 9 -3.190 6.874 -5.361 1.00 0.00 C ATOM 135 CD PRO A 9 -3.683 5.458 -5.677 1.00 0.00 C ATOM 0 HA PRO A 9 -4.190 6.050 -2.765 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.148 7.807 -5.142 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.003 8.271 -3.899 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.025 7.458 -6.266 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.248 6.863 -4.812 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.223 5.433 -6.623 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.848 4.763 -5.768 1.00 0.00 H new ATOM 143 N GLU A 10 -7.197 5.880 -3.760 1.00 0.00 N ATOM 144 CA GLU A 10 -8.567 6.128 -3.375 1.00 0.00 C ATOM 145 C GLU A 10 -8.991 5.062 -2.412 1.00 0.00 C ATOM 146 O GLU A 10 -10.190 4.882 -2.196 1.00 0.00 O ATOM 147 CB GLU A 10 -9.592 6.148 -4.541 1.00 0.00 C ATOM 148 CG GLU A 10 -9.398 7.281 -5.572 1.00 0.00 C ATOM 149 CD GLU A 10 -8.125 7.096 -6.396 1.00 0.00 C ATOM 150 OE1 GLU A 10 -7.939 5.990 -6.970 1.00 0.00 O ATOM 151 OE2 GLU A 10 -7.319 8.062 -6.454 1.00 0.00 O ATOM 0 H GLU A 10 -7.098 5.215 -4.527 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.573 7.129 -2.944 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.542 5.192 -5.063 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.594 6.230 -4.120 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.259 7.315 -6.239 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.358 8.239 -5.054 1.00 0.00 H new ATOM 158 N ASN A 11 -7.998 4.366 -1.806 1.00 0.00 N ATOM 159 CA ASN A 11 -8.155 3.474 -0.681 1.00 0.00 C ATOM 160 C ASN A 11 -8.616 2.143 -1.209 1.00 0.00 C ATOM 161 O ASN A 11 -9.555 1.538 -0.705 1.00 0.00 O ATOM 162 CB ASN A 11 -9.050 4.060 0.455 1.00 0.00 C ATOM 163 CG ASN A 11 -9.019 3.233 1.743 1.00 0.00 C ATOM 164 OD1 ASN A 11 -8.441 2.147 1.798 1.00 0.00 O ATOM 165 ND2 ASN A 11 -9.620 3.792 2.829 1.00 0.00 N ATOM 0 H ASN A 11 -7.029 4.429 -2.119 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.196 3.339 -0.181 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -8.723 5.076 0.677 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.078 4.126 0.099 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.601 3.309 3.727 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -10.089 4.694 2.744 1.00 0.00 H new ATOM 172 N CYS A 12 -7.930 1.650 -2.253 1.00 0.00 N ATOM 173 CA CYS A 12 -8.226 0.365 -2.863 1.00 0.00 C ATOM 174 C CYS A 12 -6.897 -0.297 -2.789 1.00 0.00 C ATOM 175 O CYS A 12 -5.966 0.277 -3.340 1.00 0.00 O ATOM 176 CB CYS A 12 -8.575 0.435 -4.383 1.00 0.00 C ATOM 177 SG CYS A 12 -10.346 0.483 -4.813 1.00 0.00 S ATOM 0 H CYS A 12 -7.152 2.143 -2.692 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.077 -0.106 -2.372 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.099 1.322 -4.801 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -8.128 -0.429 -4.875 1.00 0.00 H new ATOM 0 HG CYS A 12 -10.477 0.542 -6.105 1.00 0.00 H new ATOM 182 N VAL A 13 -6.743 -1.482 -2.139 1.00 0.00 N ATOM 183 CA VAL A 13 -5.442 -2.059 -1.863 1.00 0.00 C ATOM 184 C VAL A 13 -4.604 -2.269 -3.100 1.00 0.00 C ATOM 185 O VAL A 13 -5.092 -2.388 -4.225 1.00 0.00 O ATOM 186 CB VAL A 13 -5.435 -3.310 -0.991 1.00 0.00 C ATOM 187 CG1 VAL A 13 -5.621 -2.889 0.481 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.494 -4.325 -1.458 1.00 0.00 C ATOM 0 H VAL A 13 -7.525 -2.044 -1.802 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.975 -1.283 -1.257 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.477 -3.821 -1.084 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.618 -3.775 1.116 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.806 -2.228 0.776 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.571 -2.366 0.593 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.463 -5.205 -0.816 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.483 -3.870 -1.403 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.287 -4.619 -2.487 1.00 0.00 H new ATOM 198 N TYR A 14 -3.278 -2.290 -2.879 1.00 0.00 N ATOM 199 CA TYR A 14 -2.271 -2.521 -3.856 1.00 0.00 C ATOM 200 C TYR A 14 -1.910 -3.830 -3.299 1.00 0.00 C ATOM 201 O TYR A 14 -1.825 -3.915 -2.077 1.00 0.00 O ATOM 202 CB TYR A 14 -1.057 -1.547 -3.792 1.00 0.00 C ATOM 203 CG TYR A 14 -0.768 -0.923 -5.131 1.00 0.00 C ATOM 204 CD1 TYR A 14 -0.694 -1.739 -6.276 1.00 0.00 C ATOM 205 CD2 TYR A 14 -0.538 0.457 -5.271 1.00 0.00 C ATOM 206 CE1 TYR A 14 -0.453 -1.186 -7.535 1.00 0.00 C ATOM 207 CE2 TYR A 14 -0.288 1.018 -6.533 1.00 0.00 C ATOM 208 CZ TYR A 14 -0.259 0.192 -7.670 1.00 0.00 C ATOM 209 OH TYR A 14 -0.055 0.703 -8.969 1.00 0.00 O ATOM 0 H TYR A 14 -2.887 -2.134 -1.950 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.570 -2.423 -4.900 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.258 -0.763 -3.062 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.176 -2.087 -3.445 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.825 -2.807 -6.179 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.554 1.092 -4.398 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.416 -1.824 -8.406 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.119 2.080 -6.630 1.00 0.00 H new ATOM 0 HH TYR A 14 0.066 1.674 -8.923 1.00 0.00 H new ATOM 219 N HIS A 15 -1.798 -4.877 -4.131 1.00 0.00 N ATOM 220 CA HIS A 15 -1.768 -6.214 -3.616 1.00 0.00 C ATOM 221 C HIS A 15 -0.323 -6.530 -3.440 1.00 0.00 C ATOM 222 O HIS A 15 0.509 -5.642 -3.285 1.00 0.00 O ATOM 223 CB HIS A 15 -2.505 -7.230 -4.524 1.00 0.00 C ATOM 224 CG HIS A 15 -3.992 -6.981 -4.551 1.00 0.00 C ATOM 225 ND1 HIS A 15 -4.575 -5.920 -5.194 1.00 0.00 N ATOM 226 CD2 HIS A 15 -4.983 -7.644 -3.906 1.00 0.00 C ATOM 227 CE1 HIS A 15 -5.877 -5.942 -4.945 1.00 0.00 C ATOM 228 NE2 HIS A 15 -6.151 -6.979 -4.167 1.00 0.00 N ATOM 0 H HIS A 15 -1.729 -4.805 -5.146 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.308 -6.288 -2.672 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.108 -7.167 -5.537 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.312 -8.242 -4.168 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.872 -8.531 -3.300 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -6.598 -5.229 -5.317 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.075 -7.238 -3.821 1.00 0.00 H new ATOM 237 N CYS A 16 0.022 -7.813 -3.436 1.00 0.00 N ATOM 238 CA CYS A 16 1.325 -8.296 -3.160 1.00 0.00 C ATOM 239 C CYS A 16 1.141 -9.563 -3.922 1.00 0.00 C ATOM 240 O CYS A 16 0.016 -9.882 -4.320 1.00 0.00 O ATOM 241 CB CYS A 16 1.539 -8.526 -1.637 1.00 0.00 C ATOM 242 SG CYS A 16 2.978 -9.526 -1.152 1.00 0.00 S ATOM 0 H CYS A 16 -0.645 -8.559 -3.637 1.00 0.00 H new ATOM 0 HA CYS A 16 2.182 -7.674 -3.418 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.625 -7.552 -1.155 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.644 -9.002 -1.236 1.00 0.00 H new ATOM 247 N PHE A 17 2.225 -10.306 -4.165 1.00 0.00 N ATOM 248 CA PHE A 17 2.192 -11.574 -4.804 1.00 0.00 C ATOM 249 C PHE A 17 2.862 -12.299 -3.673 1.00 0.00 C ATOM 250 O PHE A 17 3.939 -11.811 -3.322 1.00 0.00 O ATOM 251 CB PHE A 17 3.054 -11.609 -6.090 1.00 0.00 C ATOM 252 CG PHE A 17 2.604 -10.566 -7.098 1.00 0.00 C ATOM 253 CD1 PHE A 17 1.240 -10.324 -7.369 1.00 0.00 C ATOM 254 CD2 PHE A 17 3.562 -9.794 -7.781 1.00 0.00 C ATOM 255 CE1 PHE A 17 0.850 -9.326 -8.272 1.00 0.00 C ATOM 256 CE2 PHE A 17 3.176 -8.796 -8.685 1.00 0.00 C ATOM 257 CZ PHE A 17 1.818 -8.560 -8.928 1.00 0.00 C ATOM 0 H PHE A 17 3.166 -10.010 -3.905 1.00 0.00 H new ATOM 0 HA PHE A 17 1.226 -11.938 -5.155 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.099 -11.438 -5.832 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.995 -12.600 -6.541 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.486 -10.917 -6.873 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.612 -9.974 -7.605 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.198 -9.149 -8.461 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.926 -8.209 -9.194 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.519 -7.788 -9.621 1.00 0.00 H new ATOM 267 N PRO A 18 2.298 -13.331 -3.028 1.00 0.00 N ATOM 268 CA PRO A 18 2.709 -13.734 -1.689 1.00 0.00 C ATOM 269 C PRO A 18 4.136 -14.202 -1.529 1.00 0.00 C ATOM 270 O PRO A 18 4.446 -15.362 -1.797 1.00 0.00 O ATOM 271 CB PRO A 18 1.739 -14.864 -1.333 1.00 0.00 C ATOM 272 CG PRO A 18 0.425 -14.392 -1.951 1.00 0.00 C ATOM 273 CD PRO A 18 0.887 -13.695 -3.237 1.00 0.00 C ATOM 0 HA PRO A 18 2.676 -12.863 -1.034 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.061 -15.819 -1.749 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.653 -14.998 -0.255 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -0.246 -15.225 -2.161 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -0.111 -13.710 -1.291 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.780 -14.356 -4.097 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.283 -12.810 -3.438 1.00 0.00 H new ATOM 281 N GLY A 19 5.001 -13.300 -1.045 1.00 0.00 N ATOM 282 CA GLY A 19 6.374 -13.516 -0.743 1.00 0.00 C ATOM 283 C GLY A 19 6.717 -12.084 -0.525 1.00 0.00 C ATOM 284 O GLY A 19 5.820 -11.239 -0.588 1.00 0.00 O ATOM 0 H GLY A 19 4.713 -12.341 -0.850 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.531 -14.138 0.138 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.930 -13.975 -1.560 1.00 0.00 H new ATOM 288 N SER A 20 7.997 -11.739 -0.284 1.00 0.00 N ATOM 289 CA SER A 20 8.410 -10.371 -0.094 1.00 0.00 C ATOM 290 C SER A 20 8.306 -9.634 -1.412 1.00 0.00 C ATOM 291 O SER A 20 7.877 -8.480 -1.486 1.00 0.00 O ATOM 292 CB SER A 20 9.877 -10.339 0.409 1.00 0.00 C ATOM 293 OG SER A 20 10.100 -11.406 1.335 1.00 0.00 O ATOM 0 H SER A 20 8.759 -12.414 -0.219 1.00 0.00 H new ATOM 0 HA SER A 20 7.767 -9.891 0.644 1.00 0.00 H new ATOM 0 HB2 SER A 20 10.561 -10.430 -0.435 1.00 0.00 H new ATOM 0 HB3 SER A 20 10.085 -9.382 0.887 1.00 0.00 H new ATOM 0 HG SER A 20 11.029 -11.380 1.647 1.00 0.00 H new ATOM 299 N SER A 21 8.687 -10.365 -2.482 1.00 0.00 N ATOM 300 CA SER A 21 8.888 -9.986 -3.853 1.00 0.00 C ATOM 301 C SER A 21 7.816 -9.128 -4.450 1.00 0.00 C ATOM 302 O SER A 21 8.106 -8.100 -5.064 1.00 0.00 O ATOM 303 CB SER A 21 9.038 -11.276 -4.693 1.00 0.00 C ATOM 304 OG SER A 21 9.674 -12.281 -3.899 1.00 0.00 O ATOM 0 H SER A 21 8.879 -11.360 -2.362 1.00 0.00 H new ATOM 0 HA SER A 21 9.784 -9.366 -3.868 1.00 0.00 H new ATOM 0 HB2 SER A 21 8.060 -11.623 -5.026 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.627 -11.075 -5.588 1.00 0.00 H new ATOM 0 HG SER A 21 9.770 -13.102 -4.426 1.00 0.00 H new ATOM 310 N GLY A 22 6.533 -9.515 -4.294 1.00 0.00 N ATOM 311 CA GLY A 22 5.468 -8.826 -4.986 1.00 0.00 C ATOM 312 C GLY A 22 5.246 -7.472 -4.405 1.00 0.00 C ATOM 313 O GLY A 22 5.079 -6.490 -5.126 1.00 0.00 O ATOM 0 H GLY A 22 6.231 -10.289 -3.702 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.714 -8.736 -6.044 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.549 -9.409 -4.921 1.00 0.00 H new ATOM 317 N CYS A 23 5.301 -7.387 -3.061 1.00 0.00 N ATOM 318 CA CYS A 23 5.142 -6.137 -2.366 1.00 0.00 C ATOM 319 C CYS A 23 6.359 -5.303 -2.629 1.00 0.00 C ATOM 320 O CYS A 23 6.224 -4.153 -3.022 1.00 0.00 O ATOM 321 CB CYS A 23 4.929 -6.328 -0.845 1.00 0.00 C ATOM 322 SG CYS A 23 4.760 -4.806 0.142 1.00 0.00 S ATOM 0 H CYS A 23 5.457 -8.188 -2.449 1.00 0.00 H new ATOM 0 HA CYS A 23 4.246 -5.640 -2.736 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.034 -6.933 -0.698 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.769 -6.900 -0.451 1.00 0.00 H new ATOM 327 N ASP A 24 7.573 -5.883 -2.474 1.00 0.00 N ATOM 328 CA ASP A 24 8.842 -5.201 -2.666 1.00 0.00 C ATOM 329 C ASP A 24 8.909 -4.524 -4.020 1.00 0.00 C ATOM 330 O ASP A 24 9.295 -3.361 -4.121 1.00 0.00 O ATOM 331 CB ASP A 24 10.042 -6.178 -2.509 1.00 0.00 C ATOM 332 CG ASP A 24 11.382 -5.438 -2.454 1.00 0.00 C ATOM 333 OD1 ASP A 24 11.544 -4.583 -1.544 1.00 0.00 O ATOM 334 OD2 ASP A 24 12.254 -5.722 -3.318 1.00 0.00 O ATOM 0 H ASP A 24 7.682 -6.861 -2.206 1.00 0.00 H new ATOM 0 HA ASP A 24 8.909 -4.438 -1.891 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.915 -6.765 -1.600 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.050 -6.880 -3.343 1.00 0.00 H new ATOM 339 N THR A 25 8.467 -5.232 -5.079 1.00 0.00 N ATOM 340 CA THR A 25 8.417 -4.707 -6.427 1.00 0.00 C ATOM 341 C THR A 25 7.512 -3.494 -6.508 1.00 0.00 C ATOM 342 O THR A 25 7.939 -2.434 -6.965 1.00 0.00 O ATOM 343 CB THR A 25 7.912 -5.753 -7.406 1.00 0.00 C ATOM 344 OG1 THR A 25 8.682 -6.952 -7.302 1.00 0.00 O ATOM 345 CG2 THR A 25 7.997 -5.252 -8.864 1.00 0.00 C ATOM 0 H THR A 25 8.135 -6.193 -5.004 1.00 0.00 H new ATOM 0 HA THR A 25 9.435 -4.422 -6.692 1.00 0.00 H new ATOM 0 HB THR A 25 6.870 -5.948 -7.151 1.00 0.00 H new ATOM 0 HG1 THR A 25 8.226 -7.583 -6.707 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.628 -6.026 -9.537 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.390 -4.354 -8.976 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.034 -5.022 -9.110 1.00 0.00 H new ATOM 353 N LEU A 26 6.243 -3.622 -6.045 1.00 0.00 N ATOM 354 CA LEU A 26 5.215 -2.609 -6.204 1.00 0.00 C ATOM 355 C LEU A 26 5.501 -1.437 -5.313 1.00 0.00 C ATOM 356 O LEU A 26 5.349 -0.278 -5.690 1.00 0.00 O ATOM 357 CB LEU A 26 3.808 -3.130 -5.834 1.00 0.00 C ATOM 358 CG LEU A 26 3.252 -4.180 -6.817 1.00 0.00 C ATOM 359 CD1 LEU A 26 1.998 -4.855 -6.230 1.00 0.00 C ATOM 360 CD2 LEU A 26 2.972 -3.576 -8.207 1.00 0.00 C ATOM 0 H LEU A 26 5.919 -4.451 -5.546 1.00 0.00 H new ATOM 0 HA LEU A 26 5.228 -2.326 -7.257 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.843 -3.565 -4.835 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.119 -2.287 -5.790 1.00 0.00 H new ATOM 0 HG LEU A 26 4.017 -4.944 -6.957 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.618 -5.593 -6.936 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.255 -5.348 -5.293 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.232 -4.102 -6.045 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.582 -4.350 -8.868 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.239 -2.774 -8.114 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.897 -3.176 -8.623 1.00 0.00 H new ATOM 372 N CYS A 27 5.959 -1.731 -4.085 1.00 0.00 N ATOM 373 CA CYS A 27 6.324 -0.759 -3.086 1.00 0.00 C ATOM 374 C CYS A 27 7.447 0.089 -3.604 1.00 0.00 C ATOM 375 O CYS A 27 7.417 1.315 -3.485 1.00 0.00 O ATOM 376 CB CYS A 27 6.781 -1.424 -1.757 1.00 0.00 C ATOM 377 SG CYS A 27 6.999 -0.280 -0.368 1.00 0.00 S ATOM 0 H CYS A 27 6.083 -2.692 -3.766 1.00 0.00 H new ATOM 0 HA CYS A 27 5.439 -0.157 -2.880 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.048 -2.180 -1.475 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.723 -1.943 -1.933 1.00 0.00 H new ATOM 382 N LYS A 28 8.464 -0.546 -4.234 1.00 0.00 N ATOM 383 CA LYS A 28 9.654 0.169 -4.639 1.00 0.00 C ATOM 384 C LYS A 28 9.326 1.134 -5.742 1.00 0.00 C ATOM 385 O LYS A 28 9.737 2.293 -5.705 1.00 0.00 O ATOM 386 CB LYS A 28 10.810 -0.760 -5.082 1.00 0.00 C ATOM 387 CG LYS A 28 12.110 -0.011 -5.432 1.00 0.00 C ATOM 388 CD LYS A 28 13.358 -0.908 -5.534 1.00 0.00 C ATOM 389 CE LYS A 28 13.828 -1.512 -4.200 1.00 0.00 C ATOM 390 NZ LYS A 28 14.133 -0.461 -3.198 1.00 0.00 N ATOM 0 H LYS A 28 8.466 -1.540 -4.462 1.00 0.00 H new ATOM 0 HA LYS A 28 10.004 0.707 -3.758 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.016 -1.474 -4.284 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.489 -1.336 -5.950 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.972 0.506 -6.381 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.289 0.753 -4.676 1.00 0.00 H new ATOM 0 HD2 LYS A 28 13.149 -1.720 -6.231 1.00 0.00 H new ATOM 0 HD3 LYS A 28 14.174 -0.324 -5.960 1.00 0.00 H new ATOM 0 HE2 LYS A 28 13.056 -2.175 -3.809 1.00 0.00 H new ATOM 0 HE3 LYS A 28 14.716 -2.122 -4.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 14.619 -0.888 -2.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.746 0.261 -3.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 13.248 -0.018 -2.879 1.00 0.00 H new ATOM 404 N GLU A 29 8.526 0.696 -6.739 1.00 0.00 N ATOM 405 CA GLU A 29 8.213 1.507 -7.899 1.00 0.00 C ATOM 406 C GLU A 29 7.279 2.651 -7.571 1.00 0.00 C ATOM 407 O GLU A 29 7.122 3.565 -8.378 1.00 0.00 O ATOM 408 CB GLU A 29 7.617 0.682 -9.069 1.00 0.00 C ATOM 409 CG GLU A 29 6.314 -0.051 -8.718 1.00 0.00 C ATOM 410 CD GLU A 29 5.823 -0.901 -9.888 1.00 0.00 C ATOM 411 OE1 GLU A 29 6.579 -1.811 -10.321 1.00 0.00 O ATOM 412 OE2 GLU A 29 4.676 -0.660 -10.352 1.00 0.00 O ATOM 0 H GLU A 29 8.090 -0.226 -6.747 1.00 0.00 H new ATOM 0 HA GLU A 29 9.171 1.916 -8.219 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.431 1.348 -9.912 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.356 -0.049 -9.397 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.475 -0.686 -7.847 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.548 0.675 -8.446 1.00 0.00 H new ATOM 419 N LYS A 30 6.646 2.641 -6.375 1.00 0.00 N ATOM 420 CA LYS A 30 5.794 3.723 -5.917 1.00 0.00 C ATOM 421 C LYS A 30 6.560 4.625 -4.988 1.00 0.00 C ATOM 422 O LYS A 30 6.056 5.659 -4.547 1.00 0.00 O ATOM 423 CB LYS A 30 4.534 3.203 -5.188 1.00 0.00 C ATOM 424 CG LYS A 30 3.573 2.464 -6.139 1.00 0.00 C ATOM 425 CD LYS A 30 2.852 3.387 -7.140 1.00 0.00 C ATOM 426 CE LYS A 30 2.774 2.816 -8.565 1.00 0.00 C ATOM 427 NZ LYS A 30 4.107 2.807 -9.211 1.00 0.00 N ATOM 0 H LYS A 30 6.723 1.871 -5.710 1.00 0.00 H new ATOM 0 HA LYS A 30 5.473 4.274 -6.801 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.833 2.532 -4.383 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.012 4.041 -4.726 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.134 1.711 -6.693 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.827 1.934 -5.546 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.841 3.579 -6.780 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.367 4.347 -7.171 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.376 1.802 -8.532 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.082 3.411 -9.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.263 1.888 -9.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.153 3.563 -9.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.842 2.964 -8.492 1.00 0.00 H new ATOM 441 N GLY A 31 7.827 4.265 -4.700 1.00 0.00 N ATOM 442 CA GLY A 31 8.741 5.101 -3.966 1.00 0.00 C ATOM 443 C GLY A 31 8.660 4.818 -2.504 1.00 0.00 C ATOM 444 O GLY A 31 8.831 5.730 -1.698 1.00 0.00 O ATOM 0 H GLY A 31 8.229 3.371 -4.983 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.759 4.932 -4.318 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.510 6.150 -4.151 1.00 0.00 H new ATOM 448 N GLY A 32 8.382 3.550 -2.119 1.00 0.00 N ATOM 449 CA GLY A 32 8.448 3.127 -0.746 1.00 0.00 C ATOM 450 C GLY A 32 9.831 2.614 -0.523 1.00 0.00 C ATOM 451 O GLY A 32 10.427 1.996 -1.406 1.00 0.00 O ATOM 0 H GLY A 32 8.109 2.812 -2.768 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.230 3.957 -0.074 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.710 2.351 -0.544 1.00 0.00 H new ATOM 455 N THR A 33 10.386 2.894 0.672 1.00 0.00 N ATOM 456 CA THR A 33 11.796 2.795 0.943 1.00 0.00 C ATOM 457 C THR A 33 12.043 1.467 1.625 1.00 0.00 C ATOM 458 O THR A 33 13.163 0.961 1.701 1.00 0.00 O ATOM 459 CB THR A 33 12.237 3.969 1.811 1.00 0.00 C ATOM 460 OG1 THR A 33 11.796 5.203 1.236 1.00 0.00 O ATOM 461 CG2 THR A 33 13.777 4.029 1.936 1.00 0.00 C ATOM 0 H THR A 33 9.840 3.199 1.477 1.00 0.00 H new ATOM 0 HA THR A 33 12.379 2.838 0.023 1.00 0.00 H new ATOM 0 HB THR A 33 11.795 3.823 2.797 1.00 0.00 H new ATOM 0 HG1 THR A 33 10.847 5.338 1.439 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.059 4.877 2.561 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.141 3.107 2.389 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.218 4.146 0.946 1.00 0.00 H new ATOM 469 N SER A 34 10.991 0.830 2.161 1.00 0.00 N ATOM 470 CA SER A 34 11.075 -0.508 2.666 1.00 0.00 C ATOM 471 C SER A 34 9.636 -0.863 2.639 1.00 0.00 C ATOM 472 O SER A 34 8.812 0.039 2.472 1.00 0.00 O ATOM 473 CB SER A 34 11.611 -0.617 4.111 1.00 0.00 C ATOM 474 OG SER A 34 12.929 -0.088 4.176 1.00 0.00 O ATOM 0 H SER A 34 10.065 1.248 2.247 1.00 0.00 H new ATOM 0 HA SER A 34 11.762 -1.136 2.098 1.00 0.00 H new ATOM 0 HB2 SER A 34 10.957 -0.074 4.793 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.611 -1.659 4.431 1.00 0.00 H new ATOM 0 HG SER A 34 13.281 0.026 3.268 1.00 0.00 H new ATOM 480 N GLY A 35 9.278 -2.148 2.803 1.00 0.00 N ATOM 481 CA GLY A 35 7.912 -2.537 2.768 1.00 0.00 C ATOM 482 C GLY A 35 8.026 -3.943 3.203 1.00 0.00 C ATOM 483 O GLY A 35 9.145 -4.435 3.367 1.00 0.00 O ATOM 0 H GLY A 35 9.935 -2.912 2.959 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.294 -1.943 3.441 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.479 -2.444 1.772 1.00 0.00 H new ATOM 487 N HIS A 36 6.882 -4.618 3.393 1.00 0.00 N ATOM 488 CA HIS A 36 6.826 -6.002 3.733 1.00 0.00 C ATOM 489 C HIS A 36 5.440 -6.283 3.277 1.00 0.00 C ATOM 490 O HIS A 36 4.658 -5.342 3.114 1.00 0.00 O ATOM 491 CB HIS A 36 6.980 -6.337 5.242 1.00 0.00 C ATOM 492 CG HIS A 36 6.064 -5.567 6.161 1.00 0.00 C ATOM 493 ND1 HIS A 36 4.875 -5.927 6.700 1.00 0.00 N flip ATOM 494 CD2 HIS A 36 6.331 -4.293 6.588 1.00 0.00 C flip ATOM 495 CE1 HIS A 36 4.436 -4.870 7.451 1.00 0.00 C flip ATOM 496 NE2 HIS A 36 5.334 -3.897 7.368 1.00 0.00 N flip ATOM 0 H HIS A 36 5.963 -4.184 3.307 1.00 0.00 H new ATOM 0 HA HIS A 36 7.640 -6.581 3.297 1.00 0.00 H new ATOM 0 HB2 HIS A 36 6.800 -7.403 5.383 1.00 0.00 H new ATOM 0 HB3 HIS A 36 8.012 -6.146 5.538 1.00 0.00 H new ATOM 0 HD2 HIS A 36 7.204 -3.711 6.333 1.00 0.00 H new ATOM 0 HE1 HIS A 36 3.516 -4.834 8.015 1.00 0.00 H new ATOM 0 HE2 HIS A 36 5.268 -2.990 7.830 1.00 0.00 H new ATOM 505 N CYS A 37 5.112 -7.565 3.026 1.00 0.00 N ATOM 506 CA CYS A 37 3.853 -7.976 2.451 1.00 0.00 C ATOM 507 C CYS A 37 2.913 -8.133 3.610 1.00 0.00 C ATOM 508 O CYS A 37 3.364 -8.290 4.746 1.00 0.00 O ATOM 509 CB CYS A 37 4.034 -9.321 1.691 1.00 0.00 C ATOM 510 SG CYS A 37 2.595 -9.979 0.786 1.00 0.00 S ATOM 0 H CYS A 37 5.738 -8.345 3.227 1.00 0.00 H new ATOM 0 HA CYS A 37 3.471 -7.253 1.731 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.851 -9.198 0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.351 -10.074 2.412 1.00 0.00 H new ATOM 515 N GLY A 38 1.586 -8.089 3.374 1.00 0.00 N ATOM 516 CA GLY A 38 0.684 -8.223 4.466 1.00 0.00 C ATOM 517 C GLY A 38 -0.648 -8.260 3.823 1.00 0.00 C ATOM 518 O GLY A 38 -0.765 -8.323 2.597 1.00 0.00 O ATOM 0 H GLY A 38 1.155 -7.965 2.458 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.878 -9.132 5.036 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.770 -7.387 5.160 1.00 0.00 H new ATOM 522 N PHE A 39 -1.688 -8.216 4.671 1.00 0.00 N ATOM 523 CA PHE A 39 -3.064 -8.335 4.315 1.00 0.00 C ATOM 524 C PHE A 39 -3.551 -7.134 5.048 1.00 0.00 C ATOM 525 O PHE A 39 -2.948 -6.776 6.070 1.00 0.00 O ATOM 526 CB PHE A 39 -3.690 -9.630 4.905 1.00 0.00 C ATOM 527 CG PHE A 39 -5.005 -10.021 4.280 1.00 0.00 C ATOM 528 CD1 PHE A 39 -6.225 -9.554 4.797 1.00 0.00 C ATOM 529 CD2 PHE A 39 -5.030 -10.943 3.219 1.00 0.00 C ATOM 530 CE1 PHE A 39 -7.443 -10.004 4.270 1.00 0.00 C ATOM 531 CE2 PHE A 39 -6.243 -11.403 2.693 1.00 0.00 C ATOM 532 CZ PHE A 39 -7.452 -10.936 3.223 1.00 0.00 C ATOM 0 H PHE A 39 -1.557 -8.088 5.674 1.00 0.00 H new ATOM 0 HA PHE A 39 -3.287 -8.389 3.249 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -2.983 -10.451 4.781 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.836 -9.494 5.977 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -6.224 -8.841 5.608 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.100 -11.302 2.804 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -8.375 -9.633 4.671 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -6.246 -12.115 1.881 1.00 0.00 H new ATOM 0 HZ PHE A 39 -8.390 -11.293 2.826 1.00 0.00 H new ATOM 542 N LYS A 40 -4.607 -6.484 4.527 1.00 0.00 N ATOM 543 CA LYS A 40 -5.262 -5.375 5.156 1.00 0.00 C ATOM 544 C LYS A 40 -6.608 -5.963 5.417 1.00 0.00 C ATOM 545 O LYS A 40 -7.348 -6.299 4.493 1.00 0.00 O ATOM 546 CB LYS A 40 -5.384 -4.127 4.239 1.00 0.00 C ATOM 547 CG LYS A 40 -6.300 -3.000 4.756 1.00 0.00 C ATOM 548 CD LYS A 40 -5.822 -2.322 6.053 1.00 0.00 C ATOM 549 CE LYS A 40 -6.962 -1.696 6.876 1.00 0.00 C ATOM 550 NZ LYS A 40 -7.728 -0.695 6.097 1.00 0.00 N ATOM 0 H LYS A 40 -5.023 -6.740 3.631 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.727 -5.002 6.029 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -4.387 -3.716 4.083 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.752 -4.450 3.265 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.392 -2.241 3.979 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.297 -3.409 4.923 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.303 -3.057 6.668 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.098 -1.547 5.803 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -7.636 -2.482 7.217 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.548 -1.222 7.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.046 0.067 6.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.121 -0.297 5.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -8.555 -1.152 5.662 1.00 0.00 H new ATOM 564 N VAL A 41 -6.946 -6.160 6.703 1.00 0.00 N ATOM 565 CA VAL A 41 -8.152 -6.848 7.073 1.00 0.00 C ATOM 566 C VAL A 41 -9.245 -5.820 6.988 1.00 0.00 C ATOM 567 O VAL A 41 -9.198 -4.799 7.671 1.00 0.00 O ATOM 568 CB VAL A 41 -8.094 -7.485 8.452 1.00 0.00 C ATOM 569 CG1 VAL A 41 -9.258 -8.489 8.580 1.00 0.00 C ATOM 570 CG2 VAL A 41 -6.728 -8.185 8.635 1.00 0.00 C ATOM 0 H VAL A 41 -6.384 -5.843 7.493 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.322 -7.690 6.402 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.194 -6.729 9.231 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.230 -8.955 9.565 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.206 -7.966 8.453 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.162 -9.257 7.813 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -6.683 -8.643 9.623 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -6.609 -8.955 7.873 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -5.927 -7.452 8.538 1.00 0.00 H new ATOM 580 N GLY A 42 -10.215 -6.053 6.083 1.00 0.00 N ATOM 581 CA GLY A 42 -11.205 -5.068 5.731 1.00 0.00 C ATOM 582 C GLY A 42 -11.076 -4.791 4.267 1.00 0.00 C ATOM 583 O GLY A 42 -11.953 -4.168 3.677 1.00 0.00 O ATOM 0 H GLY A 42 -10.317 -6.937 5.585 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -12.206 -5.432 5.964 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.056 -4.155 6.307 1.00 0.00 H new ATOM 587 N HIS A 43 -9.971 -5.245 3.630 1.00 0.00 N ATOM 588 CA HIS A 43 -9.811 -5.100 2.203 1.00 0.00 C ATOM 589 C HIS A 43 -9.460 -6.452 1.654 1.00 0.00 C ATOM 590 O HIS A 43 -10.312 -7.142 1.096 1.00 0.00 O ATOM 591 CB HIS A 43 -8.723 -4.076 1.800 1.00 0.00 C ATOM 592 CG HIS A 43 -9.134 -2.637 2.008 1.00 0.00 C ATOM 593 ND1 HIS A 43 -9.424 -1.963 3.146 1.00 0.00 N flip ATOM 594 CD2 HIS A 43 -9.185 -1.726 0.982 1.00 0.00 C flip ATOM 595 CE1 HIS A 43 -9.643 -0.656 2.800 1.00 0.00 C flip ATOM 596 NE2 HIS A 43 -9.490 -0.540 1.488 1.00 0.00 N flip ATOM 0 H HIS A 43 -9.193 -5.709 4.098 1.00 0.00 H new ATOM 0 HA HIS A 43 -10.745 -4.716 1.793 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -7.820 -4.273 2.377 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -8.469 -4.224 0.750 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -9.007 -1.940 -0.061 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -9.897 0.144 3.480 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -9.591 0.323 0.954 1.00 0.00 H new ATOM 605 N GLY A 44 -8.191 -6.882 1.783 1.00 0.00 N ATOM 606 CA GLY A 44 -7.724 -8.033 1.080 1.00 0.00 C ATOM 607 C GLY A 44 -6.247 -7.983 1.258 1.00 0.00 C ATOM 608 O GLY A 44 -5.750 -7.263 2.129 1.00 0.00 O ATOM 0 H GLY A 44 -7.491 -6.432 2.373 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.145 -8.951 1.490 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.001 -7.998 0.026 1.00 0.00 H new ATOM 612 N LEU A 45 -5.525 -8.733 0.395 1.00 0.00 N ATOM 613 CA LEU A 45 -4.083 -8.824 0.301 1.00 0.00 C ATOM 614 C LEU A 45 -3.575 -7.454 -0.078 1.00 0.00 C ATOM 615 O LEU A 45 -4.147 -6.828 -0.971 1.00 0.00 O ATOM 616 CB LEU A 45 -3.731 -9.871 -0.790 1.00 0.00 C ATOM 617 CG LEU A 45 -2.244 -10.241 -0.996 1.00 0.00 C ATOM 618 CD1 LEU A 45 -1.620 -10.976 0.205 1.00 0.00 C ATOM 619 CD2 LEU A 45 -2.098 -11.099 -2.268 1.00 0.00 C ATOM 0 H LEU A 45 -5.985 -9.326 -0.296 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.626 -9.137 1.240 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -4.273 -10.788 -0.559 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.117 -9.504 -1.741 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.699 -9.303 -1.100 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.576 -11.204 -0.010 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.678 -10.342 1.090 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.164 -11.903 0.387 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.050 -11.360 -2.413 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.687 -12.010 -2.162 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.454 -10.535 -3.130 1.00 0.00 H new ATOM 631 N ALA A 46 -2.555 -6.922 0.633 1.00 0.00 N ATOM 632 CA ALA A 46 -2.225 -5.521 0.547 1.00 0.00 C ATOM 633 C ALA A 46 -0.737 -5.469 0.458 1.00 0.00 C ATOM 634 O ALA A 46 -0.102 -6.518 0.348 1.00 0.00 O ATOM 635 CB ALA A 46 -2.694 -4.714 1.771 1.00 0.00 C ATOM 0 H ALA A 46 -1.960 -7.458 1.265 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.726 -5.075 -0.312 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.416 -3.668 1.645 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.777 -4.793 1.865 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.222 -5.110 2.670 1.00 0.00 H new ATOM 641 N CYS A 47 -0.115 -4.264 0.536 1.00 0.00 N ATOM 642 CA CYS A 47 1.327 -4.247 0.602 1.00 0.00 C ATOM 643 C CYS A 47 1.542 -3.177 1.614 1.00 0.00 C ATOM 644 O CYS A 47 0.635 -2.378 1.831 1.00 0.00 O ATOM 645 CB CYS A 47 1.939 -4.003 -0.808 1.00 0.00 C ATOM 646 SG CYS A 47 3.678 -3.496 -0.959 1.00 0.00 S ATOM 0 H CYS A 47 -0.576 -3.354 0.553 1.00 0.00 H new ATOM 0 HA CYS A 47 1.822 -5.174 0.893 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.817 -4.923 -1.380 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.334 -3.241 -1.298 1.00 0.00 H new ATOM 651 N TRP A 48 2.696 -3.152 2.316 1.00 0.00 N ATOM 652 CA TRP A 48 3.011 -2.131 3.287 1.00 0.00 C ATOM 653 C TRP A 48 4.183 -1.434 2.688 1.00 0.00 C ATOM 654 O TRP A 48 4.991 -2.069 2.011 1.00 0.00 O ATOM 655 CB TRP A 48 3.368 -2.687 4.703 1.00 0.00 C ATOM 656 CG TRP A 48 3.857 -1.684 5.748 1.00 0.00 C ATOM 657 CD1 TRP A 48 5.102 -1.125 5.863 1.00 0.00 C ATOM 658 CD2 TRP A 48 3.078 -1.147 6.835 1.00 0.00 C ATOM 659 NE1 TRP A 48 5.135 -0.241 6.909 1.00 0.00 N ATOM 660 CE2 TRP A 48 3.900 -0.216 7.510 1.00 0.00 C ATOM 661 CE3 TRP A 48 1.772 -1.385 7.248 1.00 0.00 C ATOM 662 CZ2 TRP A 48 3.415 0.516 8.590 1.00 0.00 C ATOM 663 CZ3 TRP A 48 1.292 -0.666 8.353 1.00 0.00 C ATOM 664 CH2 TRP A 48 2.098 0.277 9.010 1.00 0.00 C ATOM 0 H TRP A 48 3.428 -3.854 2.209 1.00 0.00 H new ATOM 0 HA TRP A 48 2.150 -1.488 3.469 1.00 0.00 H new ATOM 0 HB2 TRP A 48 2.485 -3.186 5.102 1.00 0.00 H new ATOM 0 HB3 TRP A 48 4.137 -3.450 4.582 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.940 -1.350 5.220 1.00 0.00 H new ATOM 0 HE1 TRP A 48 5.945 0.309 7.195 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.147 -2.101 6.735 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.034 1.246 9.090 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 0.286 -0.841 8.704 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.699 0.826 9.850 1.00 0.00 H new ATOM 675 N CYS A 49 4.307 -0.112 2.939 1.00 0.00 N ATOM 676 CA CYS A 49 5.474 0.621 2.541 1.00 0.00 C ATOM 677 C CYS A 49 5.816 1.487 3.703 1.00 0.00 C ATOM 678 O CYS A 49 4.942 1.993 4.408 1.00 0.00 O ATOM 679 CB CYS A 49 5.297 1.540 1.320 1.00 0.00 C ATOM 680 SG CYS A 49 5.186 0.617 -0.234 1.00 0.00 S ATOM 0 H CYS A 49 3.600 0.447 3.417 1.00 0.00 H new ATOM 0 HA CYS A 49 6.234 -0.105 2.254 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.395 2.139 1.448 1.00 0.00 H new ATOM 0 HB3 CYS A 49 6.136 2.234 1.267 1.00 0.00 H new ATOM 685 N ASN A 50 7.130 1.656 3.908 1.00 0.00 N ATOM 686 CA ASN A 50 7.701 2.486 4.922 1.00 0.00 C ATOM 687 C ASN A 50 8.363 3.557 4.121 1.00 0.00 C ATOM 688 O ASN A 50 9.089 3.250 3.172 1.00 0.00 O ATOM 689 CB ASN A 50 8.789 1.742 5.745 1.00 0.00 C ATOM 690 CG ASN A 50 8.393 1.680 7.223 1.00 0.00 C ATOM 691 OD1 ASN A 50 7.360 1.097 7.572 1.00 0.00 O ATOM 692 ND2 ASN A 50 9.241 2.273 8.111 1.00 0.00 N ATOM 0 H ASN A 50 7.834 1.189 3.336 1.00 0.00 H new ATOM 0 HA ASN A 50 6.955 2.828 5.640 1.00 0.00 H new ATOM 0 HB2 ASN A 50 8.922 0.733 5.355 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.746 2.253 5.640 1.00 0.00 H new ATOM 0 HD21 ASN A 50 9.034 2.247 9.109 1.00 0.00 H new ATOM 0 HD22 ASN A 50 10.082 2.743 7.777 1.00 0.00 H new ATOM 699 N ALA A 51 8.114 4.832 4.492 1.00 0.00 N ATOM 700 CA ALA A 51 8.662 6.027 3.902 1.00 0.00 C ATOM 701 C ALA A 51 8.340 6.099 2.441 1.00 0.00 C ATOM 702 O ALA A 51 9.218 5.924 1.589 1.00 0.00 O ATOM 703 CB ALA A 51 10.158 6.267 4.180 1.00 0.00 C ATOM 0 H ALA A 51 7.481 5.044 5.263 1.00 0.00 H new ATOM 0 HA ALA A 51 8.166 6.853 4.411 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.475 7.190 3.694 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.320 6.349 5.255 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.739 5.432 3.788 1.00 0.00 H new ATOM 709 N LEU A 52 7.040 6.355 2.176 1.00 0.00 N ATOM 710 CA LEU A 52 6.528 6.789 0.898 1.00 0.00 C ATOM 711 C LEU A 52 6.461 8.278 1.056 1.00 0.00 C ATOM 712 O LEU A 52 6.167 8.729 2.166 1.00 0.00 O ATOM 713 CB LEU A 52 5.064 6.365 0.595 1.00 0.00 C ATOM 714 CG LEU A 52 4.893 4.933 0.058 1.00 0.00 C ATOM 715 CD1 LEU A 52 3.451 4.442 0.261 1.00 0.00 C ATOM 716 CD2 LEU A 52 5.288 4.818 -1.424 1.00 0.00 C ATOM 0 H LEU A 52 6.311 6.256 2.882 1.00 0.00 H new ATOM 0 HA LEU A 52 7.155 6.373 0.109 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.477 6.466 1.508 1.00 0.00 H new ATOM 0 HB3 LEU A 52 4.644 7.061 -0.132 1.00 0.00 H new ATOM 0 HG LEU A 52 5.569 4.297 0.630 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.354 3.428 -0.126 1.00 0.00 H new ATOM 0 HD12 LEU A 52 3.210 4.449 1.324 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.764 5.100 -0.271 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.151 3.790 -1.758 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.660 5.480 -2.020 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.333 5.102 -1.545 1.00 0.00 H new ATOM 728 N PRO A 53 6.691 9.089 0.035 1.00 0.00 N ATOM 729 CA PRO A 53 6.480 10.518 0.120 1.00 0.00 C ATOM 730 C PRO A 53 4.995 10.808 0.173 1.00 0.00 C ATOM 731 O PRO A 53 4.172 9.923 -0.063 1.00 0.00 O ATOM 732 CB PRO A 53 7.152 11.054 -1.150 1.00 0.00 C ATOM 733 CG PRO A 53 7.030 9.922 -2.179 1.00 0.00 C ATOM 734 CD PRO A 53 7.021 8.652 -1.324 1.00 0.00 C ATOM 0 HA PRO A 53 6.896 10.986 1.012 1.00 0.00 H new ATOM 0 HB2 PRO A 53 6.661 11.961 -1.502 1.00 0.00 H new ATOM 0 HB3 PRO A 53 8.196 11.308 -0.966 1.00 0.00 H new ATOM 0 HG2 PRO A 53 6.118 10.014 -2.769 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.865 9.927 -2.880 1.00 0.00 H new ATOM 0 HD2 PRO A 53 6.287 7.937 -1.694 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.991 8.156 -1.351 1.00 0.00 H new ATOM 742 N ASP A 54 4.617 12.047 0.526 1.00 0.00 N ATOM 743 CA ASP A 54 3.265 12.340 0.947 1.00 0.00 C ATOM 744 C ASP A 54 2.304 12.440 -0.200 1.00 0.00 C ATOM 745 O ASP A 54 1.092 12.497 -0.007 1.00 0.00 O ATOM 746 CB ASP A 54 3.184 13.680 1.697 1.00 0.00 C ATOM 747 CG ASP A 54 3.953 13.574 3.013 1.00 0.00 C ATOM 748 OD1 ASP A 54 3.494 12.805 3.901 1.00 0.00 O ATOM 749 OD2 ASP A 54 5.008 14.248 3.144 1.00 0.00 O ATOM 0 H ASP A 54 5.241 12.854 0.523 1.00 0.00 H new ATOM 0 HA ASP A 54 2.991 11.505 1.592 1.00 0.00 H new ATOM 0 HB2 ASP A 54 3.601 14.478 1.083 1.00 0.00 H new ATOM 0 HB3 ASP A 54 2.143 13.938 1.891 1.00 0.00 H new ATOM 754 N ASN A 55 2.826 12.451 -1.438 1.00 0.00 N ATOM 755 CA ASN A 55 2.040 12.560 -2.645 1.00 0.00 C ATOM 756 C ASN A 55 1.564 11.197 -3.073 1.00 0.00 C ATOM 757 O ASN A 55 0.989 11.054 -4.150 1.00 0.00 O ATOM 758 CB ASN A 55 2.821 13.220 -3.817 1.00 0.00 C ATOM 759 CG ASN A 55 4.156 12.506 -4.064 1.00 0.00 C ATOM 760 OD1 ASN A 55 5.045 12.574 -3.206 1.00 0.00 O ATOM 761 ND2 ASN A 55 4.292 11.803 -5.220 1.00 0.00 N ATOM 0 H ASN A 55 3.828 12.382 -1.614 1.00 0.00 H new ATOM 0 HA ASN A 55 1.193 13.205 -2.411 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.216 13.190 -4.723 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.004 14.270 -3.590 1.00 0.00 H new ATOM 0 HD21 ASN A 55 5.158 11.300 -5.412 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.528 11.779 -5.895 1.00 0.00 H new ATOM 768 N VAL A 56 1.791 10.166 -2.235 1.00 0.00 N ATOM 769 CA VAL A 56 1.270 8.855 -2.445 1.00 0.00 C ATOM 770 C VAL A 56 0.143 8.754 -1.461 1.00 0.00 C ATOM 771 O VAL A 56 0.350 8.750 -0.248 1.00 0.00 O ATOM 772 CB VAL A 56 2.298 7.761 -2.203 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.774 6.437 -2.800 1.00 0.00 C ATOM 774 CG2 VAL A 56 3.636 8.215 -2.829 1.00 0.00 C ATOM 0 H VAL A 56 2.353 10.251 -1.388 1.00 0.00 H new ATOM 0 HA VAL A 56 0.958 8.713 -3.480 1.00 0.00 H new ATOM 0 HB VAL A 56 2.465 7.587 -1.140 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.506 5.647 -2.631 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.833 6.169 -2.320 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.613 6.559 -3.871 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.392 7.446 -2.669 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.502 8.375 -3.899 1.00 0.00 H new ATOM 0 HG23 VAL A 56 3.960 9.145 -2.361 1.00 0.00 H new ATOM 784 N GLY A 57 -1.102 8.666 -1.973 1.00 0.00 N ATOM 785 CA GLY A 57 -2.251 8.350 -1.165 1.00 0.00 C ATOM 786 C GLY A 57 -2.264 6.859 -1.096 1.00 0.00 C ATOM 787 O GLY A 57 -1.695 6.197 -1.963 1.00 0.00 O ATOM 0 H GLY A 57 -1.317 8.815 -2.959 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.171 8.792 -0.172 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.168 8.734 -1.612 1.00 0.00 H new ATOM 791 N ILE A 58 -2.881 6.298 -0.044 1.00 0.00 N ATOM 792 CA ILE A 58 -2.754 4.915 0.320 1.00 0.00 C ATOM 793 C ILE A 58 -4.127 4.580 0.825 1.00 0.00 C ATOM 794 O ILE A 58 -5.130 4.948 0.217 1.00 0.00 O ATOM 795 CB ILE A 58 -1.623 4.704 1.327 1.00 0.00 C ATOM 796 CG1 ILE A 58 -1.637 5.686 2.525 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.285 4.827 0.565 1.00 0.00 C ATOM 798 CD1 ILE A 58 -0.665 5.270 3.632 1.00 0.00 C ATOM 0 H ILE A 58 -3.493 6.824 0.580 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.464 4.253 -0.496 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.759 3.716 1.766 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -1.379 6.685 2.175 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -2.646 5.742 2.933 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.543 4.681 1.258 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.241 4.070 -0.218 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.212 5.817 0.116 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -0.713 5.991 4.448 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -0.938 4.282 4.004 1.00 0.00 H new ATOM 0 HD13 ILE A 58 0.349 5.240 3.234 1.00 0.00 H new ATOM 810 N ILE A 59 -4.214 3.883 1.975 1.00 0.00 N ATOM 811 CA ILE A 59 -5.438 3.697 2.714 1.00 0.00 C ATOM 812 C ILE A 59 -5.643 5.050 3.346 1.00 0.00 C ATOM 813 O ILE A 59 -4.828 5.520 4.138 1.00 0.00 O ATOM 814 CB ILE A 59 -5.423 2.564 3.743 1.00 0.00 C ATOM 815 CG1 ILE A 59 -5.384 1.167 3.066 1.00 0.00 C ATOM 816 CG2 ILE A 59 -6.684 2.632 4.634 1.00 0.00 C ATOM 817 CD1 ILE A 59 -4.029 0.746 2.503 1.00 0.00 C ATOM 0 H ILE A 59 -3.409 3.432 2.409 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.251 3.375 2.063 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.521 2.694 4.342 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -5.703 0.421 3.794 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -6.114 1.155 2.256 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -6.660 1.820 5.361 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -6.708 3.588 5.158 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.574 2.536 4.012 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -4.113 -0.243 2.053 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -3.711 1.463 1.746 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.294 0.718 3.307 1.00 0.00 H new ATOM 829 N VAL A 60 -6.697 5.740 2.891 1.00 0.00 N ATOM 830 CA VAL A 60 -6.841 7.153 3.008 1.00 0.00 C ATOM 831 C VAL A 60 -8.221 7.248 3.570 1.00 0.00 C ATOM 832 O VAL A 60 -9.088 6.452 3.191 1.00 0.00 O ATOM 833 CB VAL A 60 -6.619 7.808 1.641 1.00 0.00 C ATOM 834 CG1 VAL A 60 -7.881 8.420 1.001 1.00 0.00 C ATOM 835 CG2 VAL A 60 -5.432 8.783 1.753 1.00 0.00 C ATOM 0 H VAL A 60 -7.484 5.294 2.420 1.00 0.00 H new ATOM 0 HA VAL A 60 -6.126 7.681 3.639 1.00 0.00 H new ATOM 0 HB VAL A 60 -6.368 7.025 0.926 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -7.624 8.859 0.037 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -8.630 7.641 0.857 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -8.283 9.193 1.656 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -5.260 9.259 0.788 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -5.657 9.546 2.499 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -4.538 8.235 2.052 1.00 0.00 H new