USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 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 3 ASN : amide:sc= -1.81! C(o=-1.8!,f=-6.2!) USER MOD Single : A 4 GLN :FLIP amide:sc= -0.1 F(o=-1.3,f=-0.1) USER MOD Single : A 5 HIS : no HE2:sc= -9.52! C(o=-9.5!,f=-9.5!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= -0.994 USER MOD Single : A 41 GLN : amide:sc= -0.313 K(o=-0.31,f=-4.2!) USER MOD Single : A 44 HIS :FLIP no HD1:sc= -4.83! C(o=-10!,f=-4.8!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 61:sc= -0.565! USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -8.65! C(o=-8.6!,f=-13!) USER MOD Single : A 54 ASN :FLIP amide:sc= 0 F(o=-0.86,f=0) USER MOD Single : A 55 TYR OH : rot 173:sc= -1.14! USER MOD Single : A 57 ASN : amide:sc= 0.645 K(o=0.65,f=0) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 11.294 4.386 -1.608 1.00 0.00 N ATOM 24 CA VAL A 2 11.478 5.429 -0.568 1.00 0.00 C ATOM 25 C VAL A 2 10.304 6.395 -0.552 1.00 0.00 C ATOM 26 O VAL A 2 9.192 6.069 -0.905 1.00 0.00 O ATOM 27 CB VAL A 2 12.783 6.180 -0.864 1.00 0.00 C ATOM 28 CG1 VAL A 2 12.560 7.351 -1.831 1.00 0.00 C ATOM 29 CG2 VAL A 2 13.385 6.677 0.444 1.00 0.00 C ATOM 0 HA VAL A 2 11.529 4.959 0.414 1.00 0.00 H new ATOM 0 HB VAL A 2 13.474 5.490 -1.349 1.00 0.00 H new ATOM 0 HG11 VAL A 2 13.508 7.857 -2.015 1.00 0.00 H new ATOM 0 HG12 VAL A 2 12.161 6.974 -2.773 1.00 0.00 H new ATOM 0 HG13 VAL A 2 11.852 8.055 -1.393 1.00 0.00 H new ATOM 0 HG21 VAL A 2 14.313 7.211 0.238 1.00 0.00 H new ATOM 0 HG22 VAL A 2 12.681 7.348 0.936 1.00 0.00 H new ATOM 0 HG23 VAL A 2 13.592 5.828 1.095 1.00 0.00 H new ATOM 39 N ASN A 3 10.572 7.583 -0.140 1.00 0.00 N ATOM 40 CA ASN A 3 9.503 8.620 -0.085 1.00 0.00 C ATOM 41 C ASN A 3 9.010 8.885 -1.500 1.00 0.00 C ATOM 42 O ASN A 3 9.562 9.690 -2.223 1.00 0.00 O ATOM 43 CB ASN A 3 10.058 9.912 0.520 1.00 0.00 C ATOM 44 CG ASN A 3 10.846 9.583 1.790 1.00 0.00 C ATOM 45 OD1 ASN A 3 11.958 9.098 1.721 1.00 0.00 O ATOM 46 ND2 ASN A 3 10.313 9.831 2.956 1.00 0.00 N ATOM 0 H ASN A 3 11.493 7.896 0.167 1.00 0.00 H new ATOM 0 HA ASN A 3 8.680 8.269 0.537 1.00 0.00 H new ATOM 0 HB2 ASN A 3 10.702 10.416 -0.200 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.243 10.597 0.752 1.00 0.00 H new ATOM 0 HD21 ASN A 3 10.830 9.618 3.809 1.00 0.00 H new ATOM 0 HD22 ASN A 3 9.380 10.238 3.014 1.00 0.00 H new ATOM 53 N GLN A 4 7.980 8.202 -1.906 1.00 0.00 N ATOM 54 CA GLN A 4 7.463 8.404 -3.278 1.00 0.00 C ATOM 55 C GLN A 4 5.958 8.656 -3.237 1.00 0.00 C ATOM 56 O GLN A 4 5.280 8.325 -2.277 1.00 0.00 O ATOM 57 CB GLN A 4 7.761 7.150 -4.107 1.00 0.00 C ATOM 58 CG GLN A 4 6.875 7.096 -5.355 1.00 0.00 C ATOM 59 CD GLN A 4 7.055 5.736 -6.038 1.00 0.00 C ATOM 60 OE1 GLN A 4 7.078 4.651 -5.307 1.00 0.00 O flip ATOM 61 NE2 GLN A 4 7.177 5.659 -7.243 1.00 0.00 N flip ATOM 0 H GLN A 4 7.476 7.514 -1.346 1.00 0.00 H new ATOM 0 HA GLN A 4 7.947 9.269 -3.730 1.00 0.00 H new ATOM 0 HB2 GLN A 4 8.811 7.145 -4.401 1.00 0.00 H new ATOM 0 HB3 GLN A 4 7.595 6.260 -3.500 1.00 0.00 H new ATOM 0 HG2 GLN A 4 5.830 7.244 -5.081 1.00 0.00 H new ATOM 0 HG3 GLN A 4 7.142 7.900 -6.041 1.00 0.00 H new ATOM 0 HE21 GLN A 4 7.159 6.505 -7.813 1.00 0.00 H new ATOM 0 HE22 GLN A 4 7.297 4.748 -7.686 1.00 0.00 H new ATOM 70 N HIS A 5 5.432 9.232 -4.284 1.00 0.00 N ATOM 71 CA HIS A 5 3.974 9.503 -4.338 1.00 0.00 C ATOM 72 C HIS A 5 3.279 8.244 -4.844 1.00 0.00 C ATOM 73 O HIS A 5 3.157 8.029 -6.034 1.00 0.00 O ATOM 74 CB HIS A 5 3.699 10.641 -5.318 1.00 0.00 C ATOM 75 CG HIS A 5 4.052 11.955 -4.682 1.00 0.00 C ATOM 76 ND1 HIS A 5 3.105 12.935 -4.475 1.00 0.00 N ATOM 77 CD2 HIS A 5 5.250 12.439 -4.240 1.00 0.00 C ATOM 78 CE1 HIS A 5 3.746 13.975 -3.921 1.00 0.00 C ATOM 79 NE2 HIS A 5 5.060 13.718 -3.760 1.00 0.00 N ATOM 0 H HIS A 5 5.956 9.527 -5.108 1.00 0.00 H new ATOM 0 HA HIS A 5 3.609 9.780 -3.349 1.00 0.00 H new ATOM 0 HB2 HIS A 5 4.282 10.499 -6.228 1.00 0.00 H new ATOM 0 HB3 HIS A 5 2.648 10.637 -5.608 1.00 0.00 H new ATOM 0 HD1 HIS A 5 2.111 12.880 -4.699 1.00 0.00 H new ATOM 0 HD2 HIS A 5 6.190 11.908 -4.263 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.269 14.902 -3.639 1.00 0.00 H new ATOM 87 N LEU A 6 2.826 7.409 -3.961 1.00 0.00 N ATOM 88 CA LEU A 6 2.147 6.168 -4.409 1.00 0.00 C ATOM 89 C LEU A 6 0.716 6.499 -4.810 1.00 0.00 C ATOM 90 O LEU A 6 0.370 7.641 -5.031 1.00 0.00 O ATOM 91 CB LEU A 6 2.149 5.151 -3.279 1.00 0.00 C ATOM 92 CG LEU A 6 2.902 3.924 -3.727 1.00 0.00 C ATOM 93 CD1 LEU A 6 2.138 3.317 -4.852 1.00 0.00 C ATOM 94 CD2 LEU A 6 4.272 4.301 -4.252 1.00 0.00 C ATOM 0 H LEU A 6 2.895 7.530 -2.951 1.00 0.00 H new ATOM 0 HA LEU A 6 2.674 5.747 -5.265 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.616 5.576 -2.390 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.127 4.888 -3.007 1.00 0.00 H new ATOM 0 HG LEU A 6 3.015 3.240 -2.886 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.655 2.424 -5.203 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.139 3.047 -4.510 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.060 4.035 -5.668 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.800 3.402 -4.570 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.163 4.977 -5.100 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.840 4.795 -3.464 1.00 0.00 H new ATOM 106 N CYS A 7 -0.113 5.509 -4.917 1.00 0.00 N ATOM 107 CA CYS A 7 -1.526 5.774 -5.320 1.00 0.00 C ATOM 108 C CYS A 7 -2.235 4.455 -5.596 1.00 0.00 C ATOM 109 O CYS A 7 -1.656 3.558 -6.160 1.00 0.00 O ATOM 110 CB CYS A 7 -1.541 6.614 -6.607 1.00 0.00 C ATOM 111 SG CYS A 7 -1.976 8.338 -6.258 1.00 0.00 S ATOM 0 H CYS A 7 0.118 4.530 -4.746 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.032 6.308 -4.516 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.561 6.572 -7.083 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.256 6.191 -7.312 1.00 0.00 H new ATOM 116 N GLY A 8 -3.489 4.350 -5.206 1.00 0.00 N ATOM 117 CA GLY A 8 -4.287 3.098 -5.433 1.00 0.00 C ATOM 118 C GLY A 8 -3.628 2.210 -6.493 1.00 0.00 C ATOM 119 O GLY A 8 -3.334 1.058 -6.254 1.00 0.00 O ATOM 0 H GLY A 8 -4.001 5.094 -4.731 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.378 2.546 -4.497 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.297 3.359 -5.749 1.00 0.00 H new ATOM 123 N SER A 9 -3.381 2.743 -7.658 1.00 0.00 N ATOM 124 CA SER A 9 -2.733 1.928 -8.721 1.00 0.00 C ATOM 125 C SER A 9 -1.357 1.459 -8.245 1.00 0.00 C ATOM 126 O SER A 9 -1.135 0.281 -8.042 1.00 0.00 O ATOM 127 CB SER A 9 -2.583 2.764 -9.993 1.00 0.00 C ATOM 128 OG SER A 9 -3.839 3.344 -10.323 1.00 0.00 O ATOM 0 H SER A 9 -3.599 3.705 -7.918 1.00 0.00 H new ATOM 0 HA SER A 9 -3.354 1.058 -8.935 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.837 3.544 -9.844 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.231 2.139 -10.814 1.00 0.00 H new ATOM 0 HG SER A 9 -3.747 3.882 -11.137 1.00 0.00 H new ATOM 134 N ASP A 10 -0.427 2.358 -8.049 1.00 0.00 N ATOM 135 CA ASP A 10 0.903 1.922 -7.576 1.00 0.00 C ATOM 136 C ASP A 10 0.748 1.398 -6.155 1.00 0.00 C ATOM 137 O ASP A 10 1.576 0.663 -5.656 1.00 0.00 O ATOM 138 CB ASP A 10 1.878 3.098 -7.652 1.00 0.00 C ATOM 139 CG ASP A 10 2.346 3.271 -9.099 1.00 0.00 C ATOM 140 OD1 ASP A 10 1.551 3.723 -9.906 1.00 0.00 O ATOM 141 OD2 ASP A 10 3.490 2.949 -9.374 1.00 0.00 O ATOM 0 H ASP A 10 -0.537 3.361 -8.196 1.00 0.00 H new ATOM 0 HA ASP A 10 1.307 1.125 -8.200 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.394 4.010 -7.302 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.733 2.920 -7.000 1.00 0.00 H new ATOM 146 N LEU A 11 -0.336 1.743 -5.511 1.00 0.00 N ATOM 147 CA LEU A 11 -0.577 1.237 -4.139 1.00 0.00 C ATOM 148 C LEU A 11 -0.616 -0.274 -4.191 1.00 0.00 C ATOM 149 O LEU A 11 0.085 -0.945 -3.468 1.00 0.00 O ATOM 150 CB LEU A 11 -1.923 1.737 -3.620 1.00 0.00 C ATOM 151 CG LEU A 11 -1.725 2.477 -2.301 1.00 0.00 C ATOM 152 CD1 LEU A 11 -1.846 3.973 -2.528 1.00 0.00 C ATOM 153 CD2 LEU A 11 -2.806 2.046 -1.316 1.00 0.00 C ATOM 0 H LEU A 11 -1.063 2.355 -5.882 1.00 0.00 H new ATOM 0 HA LEU A 11 0.216 1.588 -3.479 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.383 2.399 -4.354 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.603 0.897 -3.478 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.737 2.243 -1.905 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.704 4.497 -1.583 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.086 4.296 -3.240 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.835 4.202 -2.925 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.668 2.572 -0.372 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.787 2.285 -1.725 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.736 0.972 -1.146 1.00 0.00 H new ATOM 165 N VAL A 12 -1.434 -0.816 -5.051 1.00 0.00 N ATOM 166 CA VAL A 12 -1.505 -2.291 -5.135 1.00 0.00 C ATOM 167 C VAL A 12 -0.155 -2.801 -5.591 1.00 0.00 C ATOM 168 O VAL A 12 0.241 -3.884 -5.253 1.00 0.00 O ATOM 169 CB VAL A 12 -2.593 -2.728 -6.115 1.00 0.00 C ATOM 170 CG1 VAL A 12 -3.957 -2.629 -5.440 1.00 0.00 C ATOM 171 CG2 VAL A 12 -2.559 -1.838 -7.357 1.00 0.00 C ATOM 0 H VAL A 12 -2.046 -0.306 -5.688 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.756 -2.704 -4.158 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.416 -3.761 -6.415 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.733 -2.941 -6.140 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.977 -3.277 -4.564 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.138 -1.599 -5.134 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.337 -2.154 -8.052 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.731 -0.802 -7.067 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.585 -1.923 -7.839 1.00 0.00 H new ATOM 181 N GLU A 13 0.569 -2.010 -6.326 1.00 0.00 N ATOM 182 CA GLU A 13 1.924 -2.442 -6.765 1.00 0.00 C ATOM 183 C GLU A 13 2.827 -2.409 -5.540 1.00 0.00 C ATOM 184 O GLU A 13 3.365 -3.413 -5.115 1.00 0.00 O ATOM 185 CB GLU A 13 2.466 -1.468 -7.805 1.00 0.00 C ATOM 186 CG GLU A 13 2.914 -2.242 -9.044 1.00 0.00 C ATOM 187 CD GLU A 13 2.227 -1.667 -10.283 1.00 0.00 C ATOM 188 OE1 GLU A 13 1.823 -0.517 -10.234 1.00 0.00 O ATOM 189 OE2 GLU A 13 2.115 -2.387 -11.262 1.00 0.00 O ATOM 0 H GLU A 13 0.283 -1.083 -6.643 1.00 0.00 H new ATOM 0 HA GLU A 13 1.884 -3.439 -7.203 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.698 -0.743 -8.074 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.304 -0.907 -7.391 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.997 -2.178 -9.153 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.666 -3.298 -8.935 1.00 0.00 H new ATOM 196 N ALA A 14 2.969 -1.253 -4.950 1.00 0.00 N ATOM 197 CA ALA A 14 3.805 -1.142 -3.730 1.00 0.00 C ATOM 198 C ALA A 14 3.344 -2.218 -2.764 1.00 0.00 C ATOM 199 O ALA A 14 4.124 -2.989 -2.246 1.00 0.00 O ATOM 200 CB ALA A 14 3.612 0.237 -3.099 1.00 0.00 C ATOM 0 H ALA A 14 2.540 -0.382 -5.264 1.00 0.00 H new ATOM 0 HA ALA A 14 4.861 -1.268 -3.971 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.227 0.316 -2.203 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.907 1.008 -3.811 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.564 0.372 -2.833 1.00 0.00 H new ATOM 206 N LEU A 15 2.062 -2.294 -2.552 1.00 0.00 N ATOM 207 CA LEU A 15 1.515 -3.336 -1.657 1.00 0.00 C ATOM 208 C LEU A 15 1.836 -4.691 -2.269 1.00 0.00 C ATOM 209 O LEU A 15 2.347 -5.580 -1.623 1.00 0.00 O ATOM 210 CB LEU A 15 0.010 -3.156 -1.557 1.00 0.00 C ATOM 211 CG LEU A 15 -0.311 -2.347 -0.302 1.00 0.00 C ATOM 212 CD1 LEU A 15 -1.594 -1.574 -0.504 1.00 0.00 C ATOM 213 CD2 LEU A 15 -0.494 -3.293 0.881 1.00 0.00 C ATOM 0 H LEU A 15 1.368 -1.672 -2.966 1.00 0.00 H new ATOM 0 HA LEU A 15 1.949 -3.264 -0.660 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.368 -2.644 -2.442 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.484 -4.127 -1.516 1.00 0.00 H new ATOM 0 HG LEU A 15 0.510 -1.657 -0.107 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.818 -0.999 0.395 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.481 -0.896 -1.350 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.410 -2.269 -0.703 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.723 -2.716 1.777 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.314 -3.981 0.673 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.424 -3.859 1.039 1.00 0.00 H new ATOM 225 N TYR A 16 1.571 -4.824 -3.532 1.00 0.00 N ATOM 226 CA TYR A 16 1.873 -6.091 -4.250 1.00 0.00 C ATOM 227 C TYR A 16 3.339 -6.417 -4.011 1.00 0.00 C ATOM 228 O TYR A 16 3.767 -7.554 -4.052 1.00 0.00 O ATOM 229 CB TYR A 16 1.613 -5.860 -5.739 1.00 0.00 C ATOM 230 CG TYR A 16 2.350 -6.859 -6.578 1.00 0.00 C ATOM 231 CD1 TYR A 16 2.117 -8.225 -6.409 1.00 0.00 C ATOM 232 CD2 TYR A 16 3.265 -6.409 -7.533 1.00 0.00 C ATOM 233 CE1 TYR A 16 2.806 -9.151 -7.201 1.00 0.00 C ATOM 234 CE2 TYR A 16 3.957 -7.330 -8.326 1.00 0.00 C ATOM 235 CZ TYR A 16 3.728 -8.705 -8.161 1.00 0.00 C ATOM 236 OH TYR A 16 4.410 -9.616 -8.941 1.00 0.00 O ATOM 0 H TYR A 16 1.150 -4.097 -4.110 1.00 0.00 H new ATOM 0 HA TYR A 16 1.254 -6.917 -3.900 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.544 -5.931 -5.940 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.923 -4.852 -6.013 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.408 -8.566 -5.670 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.438 -5.350 -7.659 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.628 -10.209 -7.073 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.666 -6.984 -9.064 1.00 0.00 H new ATOM 0 HH TYR A 16 5.008 -9.139 -9.554 1.00 0.00 H new ATOM 246 N LEU A 17 4.100 -5.402 -3.748 1.00 0.00 N ATOM 247 CA LEU A 17 5.545 -5.572 -3.480 1.00 0.00 C ATOM 248 C LEU A 17 5.722 -5.979 -2.025 1.00 0.00 C ATOM 249 O LEU A 17 6.119 -7.082 -1.707 1.00 0.00 O ATOM 250 CB LEU A 17 6.216 -4.220 -3.709 1.00 0.00 C ATOM 251 CG LEU A 17 7.131 -4.269 -4.933 1.00 0.00 C ATOM 252 CD1 LEU A 17 6.497 -5.114 -6.042 1.00 0.00 C ATOM 253 CD2 LEU A 17 7.343 -2.846 -5.448 1.00 0.00 C ATOM 0 H LEU A 17 3.772 -4.437 -3.707 1.00 0.00 H new ATOM 0 HA LEU A 17 5.981 -6.332 -4.128 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.456 -3.451 -3.848 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.794 -3.942 -2.828 1.00 0.00 H new ATOM 0 HG LEU A 17 8.083 -4.717 -4.649 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.161 -5.138 -6.906 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.336 -6.129 -5.679 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.541 -4.677 -6.331 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.995 -2.868 -6.322 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.382 -2.412 -5.723 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.804 -2.241 -4.667 1.00 0.00 H new ATOM 265 N VAL A 18 5.421 -5.077 -1.147 1.00 0.00 N ATOM 266 CA VAL A 18 5.550 -5.360 0.314 1.00 0.00 C ATOM 267 C VAL A 18 4.859 -6.675 0.640 1.00 0.00 C ATOM 268 O VAL A 18 5.217 -7.363 1.575 1.00 0.00 O ATOM 269 CB VAL A 18 4.894 -4.252 1.149 1.00 0.00 C ATOM 270 CG1 VAL A 18 5.972 -3.380 1.763 1.00 0.00 C ATOM 271 CG2 VAL A 18 3.992 -3.383 0.284 1.00 0.00 C ATOM 0 H VAL A 18 5.086 -4.141 -1.374 1.00 0.00 H new ATOM 0 HA VAL A 18 6.612 -5.411 0.555 1.00 0.00 H new ATOM 0 HB VAL A 18 4.292 -4.719 1.929 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.508 -2.592 2.357 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.611 -3.988 2.403 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.572 -2.932 0.971 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.538 -2.605 0.898 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.582 -2.922 -0.508 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.209 -3.999 -0.158 1.00 0.00 H new ATOM 281 N CYS A 19 3.861 -7.021 -0.111 1.00 0.00 N ATOM 282 CA CYS A 19 3.137 -8.287 0.177 1.00 0.00 C ATOM 283 C CYS A 19 3.821 -9.449 -0.531 1.00 0.00 C ATOM 284 O CYS A 19 4.199 -10.430 0.077 1.00 0.00 O ATOM 285 CB CYS A 19 1.683 -8.182 -0.292 1.00 0.00 C ATOM 286 SG CYS A 19 0.601 -8.085 1.148 1.00 0.00 S ATOM 0 H CYS A 19 3.514 -6.488 -0.908 1.00 0.00 H new ATOM 0 HA CYS A 19 3.152 -8.462 1.253 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.553 -7.300 -0.919 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.421 -9.047 -0.901 1.00 0.00 H new ATOM 291 N GLY A 20 3.976 -9.346 -1.812 1.00 0.00 N ATOM 292 CA GLY A 20 4.632 -10.446 -2.572 1.00 0.00 C ATOM 293 C GLY A 20 4.042 -11.786 -2.127 1.00 0.00 C ATOM 294 O GLY A 20 4.721 -12.608 -1.548 1.00 0.00 O ATOM 0 H GLY A 20 3.678 -8.548 -2.373 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.480 -10.306 -3.642 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.708 -10.433 -2.398 1.00 0.00 H new ATOM 298 N GLU A 21 2.782 -12.006 -2.401 1.00 0.00 N ATOM 299 CA GLU A 21 2.122 -13.289 -2.009 1.00 0.00 C ATOM 300 C GLU A 21 1.713 -13.244 -0.535 1.00 0.00 C ATOM 301 O GLU A 21 1.000 -14.104 -0.056 1.00 0.00 O ATOM 302 CB GLU A 21 3.074 -14.467 -2.232 1.00 0.00 C ATOM 303 CG GLU A 21 3.690 -14.373 -3.629 1.00 0.00 C ATOM 304 CD GLU A 21 2.698 -14.909 -4.662 1.00 0.00 C ATOM 305 OE1 GLU A 21 2.209 -16.010 -4.470 1.00 0.00 O ATOM 306 OE2 GLU A 21 2.442 -14.209 -5.628 1.00 0.00 O ATOM 0 H GLU A 21 2.175 -11.344 -2.885 1.00 0.00 H new ATOM 0 HA GLU A 21 1.235 -13.421 -2.628 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.859 -14.461 -1.476 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.535 -15.408 -2.124 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.944 -13.338 -3.857 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.617 -14.945 -3.668 1.00 0.00 H new ATOM 313 N ARG A 22 2.148 -12.253 0.192 1.00 0.00 N ATOM 314 CA ARG A 22 1.770 -12.172 1.632 1.00 0.00 C ATOM 315 C ARG A 22 0.246 -12.167 1.758 1.00 0.00 C ATOM 316 O ARG A 22 -0.302 -12.408 2.814 1.00 0.00 O ATOM 317 CB ARG A 22 2.329 -10.886 2.241 1.00 0.00 C ATOM 318 CG ARG A 22 3.755 -11.132 2.736 1.00 0.00 C ATOM 319 CD ARG A 22 3.729 -11.479 4.225 1.00 0.00 C ATOM 320 NE ARG A 22 4.807 -12.461 4.526 1.00 0.00 N ATOM 321 CZ ARG A 22 4.892 -12.991 5.716 1.00 0.00 C ATOM 322 NH1 ARG A 22 4.184 -14.047 6.013 1.00 0.00 N ATOM 323 NH2 ARG A 22 5.685 -12.466 6.609 1.00 0.00 N ATOM 0 H ARG A 22 2.746 -11.499 -0.146 1.00 0.00 H new ATOM 0 HA ARG A 22 2.181 -13.032 2.160 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.323 -10.088 1.499 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.698 -10.558 3.067 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.212 -11.945 2.171 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.366 -10.245 2.570 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.867 -10.577 4.822 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.758 -11.895 4.495 1.00 0.00 H new ATOM 0 HE ARG A 22 5.479 -12.719 3.803 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.564 -14.458 5.315 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.251 -14.461 6.943 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.239 -11.641 6.377 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.751 -12.880 7.539 1.00 0.00 H new ATOM 337 N GLY A 23 -0.444 -11.885 0.687 1.00 0.00 N ATOM 338 CA GLY A 23 -1.932 -11.856 0.744 1.00 0.00 C ATOM 339 C GLY A 23 -2.384 -10.476 1.223 1.00 0.00 C ATOM 340 O GLY A 23 -2.705 -10.283 2.378 1.00 0.00 O ATOM 0 H GLY A 23 -0.041 -11.673 -0.226 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.351 -12.069 -0.239 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.298 -12.628 1.421 1.00 0.00 H new ATOM 344 N PHE A 24 -2.404 -9.513 0.344 1.00 0.00 N ATOM 345 CA PHE A 24 -2.825 -8.145 0.754 1.00 0.00 C ATOM 346 C PHE A 24 -4.328 -7.972 0.525 1.00 0.00 C ATOM 347 O PHE A 24 -5.008 -8.850 0.033 1.00 0.00 O ATOM 348 CB PHE A 24 -2.048 -7.101 -0.069 1.00 0.00 C ATOM 349 CG PHE A 24 -2.932 -6.515 -1.149 1.00 0.00 C ATOM 350 CD1 PHE A 24 -3.130 -7.206 -2.352 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.563 -5.285 -0.934 1.00 0.00 C ATOM 352 CE1 PHE A 24 -3.958 -6.661 -3.341 1.00 0.00 C ATOM 353 CE2 PHE A 24 -4.392 -4.741 -1.920 1.00 0.00 C ATOM 354 CZ PHE A 24 -4.590 -5.428 -3.125 1.00 0.00 C ATOM 0 H PHE A 24 -2.148 -9.614 -0.638 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.610 -8.004 1.813 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.688 -6.307 0.586 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.171 -7.564 -0.520 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.645 -8.157 -2.516 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.410 -4.755 -0.006 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.110 -7.190 -4.270 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.879 -3.792 -1.753 1.00 0.00 H new ATOM 0 HZ PHE A 24 -5.229 -5.008 -3.887 1.00 0.00 H new ATOM 364 N PHE A 25 -4.834 -6.822 0.862 1.00 0.00 N ATOM 365 CA PHE A 25 -6.276 -6.545 0.655 1.00 0.00 C ATOM 366 C PHE A 25 -6.503 -5.043 0.721 1.00 0.00 C ATOM 367 O PHE A 25 -5.613 -4.278 1.035 1.00 0.00 O ATOM 368 CB PHE A 25 -7.089 -7.211 1.753 1.00 0.00 C ATOM 369 CG PHE A 25 -6.659 -6.634 3.076 1.00 0.00 C ATOM 370 CD1 PHE A 25 -7.187 -5.414 3.515 1.00 0.00 C ATOM 371 CD2 PHE A 25 -5.721 -7.315 3.858 1.00 0.00 C ATOM 372 CE1 PHE A 25 -6.775 -4.875 4.740 1.00 0.00 C ATOM 373 CE2 PHE A 25 -5.306 -6.777 5.082 1.00 0.00 C ATOM 374 CZ PHE A 25 -5.834 -5.556 5.525 1.00 0.00 C ATOM 0 H PHE A 25 -4.303 -6.056 1.276 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.585 -6.934 -0.315 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.154 -7.042 1.593 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.932 -8.290 1.740 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -7.911 -4.889 2.910 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.316 -8.257 3.518 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -7.182 -3.934 5.080 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.580 -7.302 5.685 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.516 -5.141 6.470 1.00 0.00 H new ATOM 384 N TYR A 26 -7.699 -4.621 0.463 1.00 0.00 N ATOM 385 CA TYR A 26 -8.011 -3.176 0.547 1.00 0.00 C ATOM 386 C TYR A 26 -8.976 -2.996 1.722 1.00 0.00 C ATOM 387 O TYR A 26 -10.032 -3.596 1.760 1.00 0.00 O ATOM 388 CB TYR A 26 -8.679 -2.725 -0.749 1.00 0.00 C ATOM 389 CG TYR A 26 -7.919 -1.567 -1.361 1.00 0.00 C ATOM 390 CD1 TYR A 26 -6.818 -1.809 -2.196 1.00 0.00 C ATOM 391 CD2 TYR A 26 -8.326 -0.248 -1.108 1.00 0.00 C ATOM 392 CE1 TYR A 26 -6.126 -0.736 -2.776 1.00 0.00 C ATOM 393 CE2 TYR A 26 -7.634 0.825 -1.691 1.00 0.00 C ATOM 394 CZ TYR A 26 -6.536 0.580 -2.524 1.00 0.00 C ATOM 395 OH TYR A 26 -5.857 1.636 -3.096 1.00 0.00 O ATOM 0 H TYR A 26 -8.481 -5.218 0.195 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.108 -2.583 0.693 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -8.717 -3.556 -1.454 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.709 -2.428 -0.550 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.503 -2.823 -2.392 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -9.172 -0.058 -0.464 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -5.277 -0.924 -3.417 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.949 1.840 -1.497 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.271 2.480 -2.819 1.00 0.00 H new ATOM 518 N ARG A 36 -7.791 6.248 2.936 1.00 0.00 N ATOM 519 CA ARG A 36 -7.072 7.419 2.386 1.00 0.00 C ATOM 520 C ARG A 36 -5.900 7.836 3.275 1.00 0.00 C ATOM 521 O ARG A 36 -4.945 8.421 2.805 1.00 0.00 O ATOM 522 CB ARG A 36 -8.033 8.591 2.221 1.00 0.00 C ATOM 523 CG ARG A 36 -8.941 8.687 3.448 1.00 0.00 C ATOM 524 CD ARG A 36 -8.788 10.067 4.089 1.00 0.00 C ATOM 525 NE ARG A 36 -7.384 10.246 4.558 1.00 0.00 N ATOM 526 CZ ARG A 36 -6.809 11.414 4.468 1.00 0.00 C ATOM 527 NH1 ARG A 36 -7.534 12.486 4.306 1.00 0.00 N ATOM 528 NH2 ARG A 36 -5.510 11.509 4.541 1.00 0.00 N ATOM 0 HA ARG A 36 -6.670 7.131 1.415 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.474 9.518 2.097 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.634 8.458 1.321 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -9.979 8.521 3.159 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -8.682 7.910 4.167 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -9.044 10.844 3.369 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -9.478 10.169 4.927 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.873 9.455 4.949 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.550 12.411 4.250 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -7.085 13.399 4.236 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.944 10.670 4.668 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.061 12.422 4.471 1.00 0.00 H new ATOM 542 N GLY A 37 -5.940 7.542 4.541 1.00 0.00 N ATOM 543 CA GLY A 37 -4.798 7.929 5.411 1.00 0.00 C ATOM 544 C GLY A 37 -3.525 7.473 4.711 1.00 0.00 C ATOM 545 O GLY A 37 -2.554 8.196 4.604 1.00 0.00 O ATOM 0 H GLY A 37 -6.705 7.056 5.008 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.784 9.007 5.571 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.886 7.462 6.392 1.00 0.00 H new ATOM 549 N ILE A 38 -3.552 6.275 4.204 1.00 0.00 N ATOM 550 CA ILE A 38 -2.380 5.740 3.463 1.00 0.00 C ATOM 551 C ILE A 38 -2.558 6.059 1.984 1.00 0.00 C ATOM 552 O ILE A 38 -1.612 6.316 1.270 1.00 0.00 O ATOM 553 CB ILE A 38 -2.286 4.225 3.673 1.00 0.00 C ATOM 554 CG1 ILE A 38 -1.412 3.594 2.565 1.00 0.00 C ATOM 555 CG2 ILE A 38 -3.697 3.623 3.659 1.00 0.00 C ATOM 556 CD1 ILE A 38 -2.280 2.873 1.521 1.00 0.00 C ATOM 0 H ILE A 38 -4.345 5.637 4.272 1.00 0.00 H new ATOM 0 HA ILE A 38 -1.460 6.197 3.828 1.00 0.00 H new ATOM 0 HB ILE A 38 -1.822 4.015 4.637 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -0.820 4.369 2.078 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -0.710 2.888 3.009 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -3.634 2.545 3.808 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -4.290 4.066 4.459 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -4.171 3.829 2.700 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -1.640 2.438 0.753 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -2.852 2.082 2.007 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -2.964 3.586 1.062 1.00 0.00 H new ATOM 568 N VAL A 39 -3.775 6.046 1.527 1.00 0.00 N ATOM 569 CA VAL A 39 -4.043 6.348 0.098 1.00 0.00 C ATOM 570 C VAL A 39 -3.933 7.865 -0.119 1.00 0.00 C ATOM 571 O VAL A 39 -2.989 8.333 -0.719 1.00 0.00 O ATOM 572 CB VAL A 39 -5.435 5.790 -0.266 1.00 0.00 C ATOM 573 CG1 VAL A 39 -6.162 6.702 -1.256 1.00 0.00 C ATOM 574 CG2 VAL A 39 -5.258 4.413 -0.909 1.00 0.00 C ATOM 0 H VAL A 39 -4.602 5.837 2.087 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.314 5.874 -0.559 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.030 5.727 0.645 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.139 6.279 -1.491 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -6.291 7.690 -0.814 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.575 6.788 -2.170 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.234 4.006 -1.172 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.650 4.507 -1.809 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -4.763 3.744 -0.205 1.00 0.00 H new ATOM 584 N GLU A 40 -4.850 8.639 0.395 1.00 0.00 N ATOM 585 CA GLU A 40 -4.762 10.115 0.236 1.00 0.00 C ATOM 586 C GLU A 40 -3.331 10.549 0.522 1.00 0.00 C ATOM 587 O GLU A 40 -2.858 11.555 0.030 1.00 0.00 O ATOM 588 CB GLU A 40 -5.720 10.793 1.220 1.00 0.00 C ATOM 589 CG GLU A 40 -5.371 12.277 1.335 1.00 0.00 C ATOM 590 CD GLU A 40 -6.642 13.116 1.186 1.00 0.00 C ATOM 591 OE1 GLU A 40 -7.618 12.796 1.845 1.00 0.00 O ATOM 592 OE2 GLU A 40 -6.617 14.062 0.418 1.00 0.00 O ATOM 0 H GLU A 40 -5.659 8.309 0.920 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.038 10.402 -0.779 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.749 10.676 0.880 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.651 10.316 2.198 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.902 12.477 2.298 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.649 12.552 0.566 1.00 0.00 H new ATOM 599 N GLN A 41 -2.629 9.787 1.303 1.00 0.00 N ATOM 600 CA GLN A 41 -1.223 10.138 1.601 1.00 0.00 C ATOM 601 C GLN A 41 -0.366 9.683 0.422 1.00 0.00 C ATOM 602 O GLN A 41 0.001 10.459 -0.435 1.00 0.00 O ATOM 603 CB GLN A 41 -0.793 9.425 2.883 1.00 0.00 C ATOM 604 CG GLN A 41 0.687 9.701 3.155 1.00 0.00 C ATOM 605 CD GLN A 41 0.821 10.630 4.362 1.00 0.00 C ATOM 606 OE1 GLN A 41 1.403 11.694 4.264 1.00 0.00 O ATOM 607 NE2 GLN A 41 0.305 10.274 5.507 1.00 0.00 N ATOM 0 H GLN A 41 -2.970 8.935 1.748 1.00 0.00 H new ATOM 0 HA GLN A 41 -1.107 11.212 1.746 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -1.397 9.769 3.722 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -0.961 8.352 2.788 1.00 0.00 H new ATOM 0 HG2 GLN A 41 1.213 8.765 3.343 1.00 0.00 H new ATOM 0 HG3 GLN A 41 1.150 10.156 2.279 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -0.183 9.382 5.591 1.00 0.00 H new ATOM 0 HE22 GLN A 41 0.390 10.887 6.317 1.00 0.00 H new ATOM 616 N CYS A 42 -0.079 8.422 0.363 1.00 0.00 N ATOM 617 CA CYS A 42 0.719 7.878 -0.768 1.00 0.00 C ATOM 618 C CYS A 42 0.240 8.502 -2.076 1.00 0.00 C ATOM 619 O CYS A 42 0.991 8.645 -3.019 1.00 0.00 O ATOM 620 CB CYS A 42 0.511 6.368 -0.829 1.00 0.00 C ATOM 621 SG CYS A 42 1.777 5.554 0.172 1.00 0.00 S ATOM 0 H CYS A 42 -0.365 7.732 1.057 1.00 0.00 H new ATOM 0 HA CYS A 42 1.774 8.108 -0.622 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.482 6.110 -0.461 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.568 6.022 -1.861 1.00 0.00 H new ATOM 626 N CYS A 43 -1.007 8.872 -2.149 1.00 0.00 N ATOM 627 CA CYS A 43 -1.517 9.474 -3.410 1.00 0.00 C ATOM 628 C CYS A 43 -1.224 10.980 -3.425 1.00 0.00 C ATOM 629 O CYS A 43 -0.741 11.515 -4.402 1.00 0.00 O ATOM 630 CB CYS A 43 -3.040 9.252 -3.513 1.00 0.00 C ATOM 631 SG CYS A 43 -3.499 8.220 -4.939 1.00 0.00 S ATOM 0 H CYS A 43 -1.690 8.785 -1.397 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.020 8.999 -4.256 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.398 8.781 -2.598 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.540 10.217 -3.591 1.00 0.00 H new ATOM 636 N HIS A 44 -1.517 11.669 -2.353 1.00 0.00 N ATOM 637 CA HIS A 44 -1.256 13.135 -2.320 1.00 0.00 C ATOM 638 C HIS A 44 0.126 13.387 -1.730 1.00 0.00 C ATOM 639 O HIS A 44 0.953 14.066 -2.304 1.00 0.00 O ATOM 640 CB HIS A 44 -2.318 13.815 -1.456 1.00 0.00 C ATOM 641 CG HIS A 44 -3.680 13.388 -1.922 1.00 0.00 C ATOM 642 ND1 HIS A 44 -4.235 12.147 -2.047 1.00 0.00 N flip ATOM 643 CD2 HIS A 44 -4.625 14.308 -2.324 1.00 0.00 C flip ATOM 644 CE1 HIS A 44 -5.521 12.283 -2.526 1.00 0.00 C flip ATOM 645 NE2 HIS A 44 -5.712 13.609 -2.678 1.00 0.00 N flip ATOM 0 H HIS A 44 -1.924 11.280 -1.503 1.00 0.00 H new ATOM 0 HA HIS A 44 -1.296 13.541 -3.331 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.178 13.547 -0.409 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.220 14.898 -1.524 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.511 15.382 -2.349 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.227 11.493 -2.735 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -6.577 14.028 -3.020 1.00 0.00 H new ATOM 653 N SER A 45 0.368 12.844 -0.575 1.00 0.00 N ATOM 654 CA SER A 45 1.681 13.036 0.089 1.00 0.00 C ATOM 655 C SER A 45 2.626 11.888 -0.305 1.00 0.00 C ATOM 656 O SER A 45 2.880 11.664 -1.472 1.00 0.00 O ATOM 657 CB SER A 45 1.448 13.055 1.598 1.00 0.00 C ATOM 658 OG SER A 45 0.802 14.270 1.958 1.00 0.00 O ATOM 0 H SER A 45 -0.296 12.269 -0.057 1.00 0.00 H new ATOM 0 HA SER A 45 2.141 13.974 -0.220 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.836 12.203 1.894 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.398 12.964 2.125 1.00 0.00 H new ATOM 0 HG SER A 45 0.649 14.285 2.926 1.00 0.00 H new ATOM 664 N ILE A 46 3.153 11.156 0.646 1.00 0.00 N ATOM 665 CA ILE A 46 4.074 10.035 0.299 1.00 0.00 C ATOM 666 C ILE A 46 4.156 9.072 1.482 1.00 0.00 C ATOM 667 O ILE A 46 3.756 9.387 2.585 1.00 0.00 O ATOM 668 CB ILE A 46 5.483 10.598 0.001 1.00 0.00 C ATOM 669 CG1 ILE A 46 5.566 11.152 -1.430 1.00 0.00 C ATOM 670 CG2 ILE A 46 6.538 9.500 0.170 1.00 0.00 C ATOM 671 CD1 ILE A 46 5.545 12.676 -1.378 1.00 0.00 C ATOM 0 H ILE A 46 2.985 11.287 1.643 1.00 0.00 H new ATOM 0 HA ILE A 46 3.699 9.511 -0.580 1.00 0.00 H new ATOM 0 HB ILE A 46 5.672 11.407 0.707 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.478 10.805 -1.915 1.00 0.00 H new ATOM 0 HG13 ILE A 46 4.729 10.785 -2.024 1.00 0.00 H new ATOM 0 HG21 ILE A 46 7.526 9.909 -0.043 1.00 0.00 H new ATOM 0 HG22 ILE A 46 6.513 9.126 1.193 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.327 8.683 -0.520 1.00 0.00 H new ATOM 0 HD11 ILE A 46 5.604 13.075 -2.390 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.620 13.011 -0.909 1.00 0.00 H new ATOM 0 HD13 ILE A 46 6.396 13.032 -0.798 1.00 0.00 H new ATOM 683 N CYS A 47 4.687 7.903 1.261 1.00 0.00 N ATOM 684 CA CYS A 47 4.810 6.922 2.381 1.00 0.00 C ATOM 685 C CYS A 47 5.929 5.936 2.066 1.00 0.00 C ATOM 686 O CYS A 47 6.672 6.105 1.119 1.00 0.00 O ATOM 687 CB CYS A 47 3.504 6.138 2.584 1.00 0.00 C ATOM 688 SG CYS A 47 2.144 6.882 1.648 1.00 0.00 S ATOM 0 H CYS A 47 5.040 7.583 0.359 1.00 0.00 H new ATOM 0 HA CYS A 47 5.029 7.476 3.294 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.644 5.104 2.268 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.251 6.116 3.644 1.00 0.00 H new ATOM 693 N SER A 48 6.056 4.903 2.849 1.00 0.00 N ATOM 694 CA SER A 48 7.125 3.906 2.586 1.00 0.00 C ATOM 695 C SER A 48 6.606 2.501 2.878 1.00 0.00 C ATOM 696 O SER A 48 5.661 2.306 3.614 1.00 0.00 O ATOM 697 CB SER A 48 8.339 4.200 3.463 1.00 0.00 C ATOM 698 OG SER A 48 8.111 5.396 4.197 1.00 0.00 O ATOM 0 H SER A 48 5.466 4.707 3.658 1.00 0.00 H new ATOM 0 HA SER A 48 7.419 3.969 1.538 1.00 0.00 H new ATOM 0 HB2 SER A 48 8.518 3.369 4.146 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.231 4.303 2.846 1.00 0.00 H new ATOM 0 HG SER A 48 7.330 5.280 4.777 1.00 0.00 H new ATOM 704 N LEU A 49 7.228 1.529 2.292 1.00 0.00 N ATOM 705 CA LEU A 49 6.805 0.114 2.493 1.00 0.00 C ATOM 706 C LEU A 49 6.488 -0.143 3.944 1.00 0.00 C ATOM 707 O LEU A 49 5.638 -0.935 4.277 1.00 0.00 O ATOM 708 CB LEU A 49 7.942 -0.797 2.082 1.00 0.00 C ATOM 709 CG LEU A 49 8.269 -0.501 0.641 1.00 0.00 C ATOM 710 CD1 LEU A 49 9.567 -1.184 0.250 1.00 0.00 C ATOM 711 CD2 LEU A 49 7.120 -0.997 -0.223 1.00 0.00 C ATOM 0 H LEU A 49 8.027 1.651 1.670 1.00 0.00 H new ATOM 0 HA LEU A 49 5.915 -0.077 1.893 1.00 0.00 H new ATOM 0 HB2 LEU A 49 8.814 -0.629 2.714 1.00 0.00 H new ATOM 0 HB3 LEU A 49 7.657 -1.842 2.203 1.00 0.00 H new ATOM 0 HG LEU A 49 8.399 0.572 0.497 1.00 0.00 H new ATOM 0 HD11 LEU A 49 9.794 -0.964 -0.793 1.00 0.00 H new ATOM 0 HD12 LEU A 49 10.376 -0.818 0.883 1.00 0.00 H new ATOM 0 HD13 LEU A 49 9.465 -2.261 0.379 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.338 -0.792 -1.271 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.996 -2.071 -0.082 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.202 -0.485 0.064 1.00 0.00 H new ATOM 723 N TYR A 50 7.175 0.505 4.809 1.00 0.00 N ATOM 724 CA TYR A 50 6.913 0.276 6.250 1.00 0.00 C ATOM 725 C TYR A 50 5.422 0.483 6.498 1.00 0.00 C ATOM 726 O TYR A 50 4.775 -0.297 7.169 1.00 0.00 O ATOM 727 CB TYR A 50 7.764 1.226 7.106 1.00 0.00 C ATOM 728 CG TYR A 50 7.121 2.590 7.211 1.00 0.00 C ATOM 729 CD1 TYR A 50 5.965 2.763 7.981 1.00 0.00 C ATOM 730 CD2 TYR A 50 7.694 3.686 6.554 1.00 0.00 C ATOM 731 CE1 TYR A 50 5.378 4.029 8.093 1.00 0.00 C ATOM 732 CE2 TYR A 50 7.105 4.955 6.665 1.00 0.00 C ATOM 733 CZ TYR A 50 5.947 5.125 7.435 1.00 0.00 C ATOM 734 OH TYR A 50 5.370 6.374 7.545 1.00 0.00 O ATOM 0 H TYR A 50 7.906 1.183 4.594 1.00 0.00 H new ATOM 0 HA TYR A 50 7.189 -0.740 6.532 1.00 0.00 H new ATOM 0 HB2 TYR A 50 7.894 0.804 8.103 1.00 0.00 H new ATOM 0 HB3 TYR A 50 8.758 1.322 6.669 1.00 0.00 H new ATOM 0 HD1 TYR A 50 5.525 1.918 8.490 1.00 0.00 H new ATOM 0 HD2 TYR A 50 8.588 3.555 5.963 1.00 0.00 H new ATOM 0 HE1 TYR A 50 4.486 4.160 8.687 1.00 0.00 H new ATOM 0 HE2 TYR A 50 7.544 5.801 6.157 1.00 0.00 H new ATOM 0 HH TYR A 50 5.892 7.022 7.027 1.00 0.00 H new ATOM 744 N GLN A 51 4.867 1.513 5.936 1.00 0.00 N ATOM 745 CA GLN A 51 3.411 1.761 6.123 1.00 0.00 C ATOM 746 C GLN A 51 2.631 0.764 5.262 1.00 0.00 C ATOM 747 O GLN A 51 1.775 0.052 5.744 1.00 0.00 O ATOM 748 CB GLN A 51 3.078 3.227 5.757 1.00 0.00 C ATOM 749 CG GLN A 51 2.285 3.331 4.441 1.00 0.00 C ATOM 750 CD GLN A 51 1.587 4.693 4.364 1.00 0.00 C ATOM 751 OE1 GLN A 51 0.775 4.917 3.489 1.00 0.00 O ATOM 752 NE2 GLN A 51 1.865 5.621 5.243 1.00 0.00 N ATOM 0 H GLN A 51 5.355 2.195 5.355 1.00 0.00 H new ATOM 0 HA GLN A 51 3.126 1.615 7.165 1.00 0.00 H new ATOM 0 HB2 GLN A 51 2.501 3.679 6.564 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.003 3.797 5.668 1.00 0.00 H new ATOM 0 HG2 GLN A 51 2.955 3.207 3.591 1.00 0.00 H new ATOM 0 HG3 GLN A 51 1.548 2.530 4.385 1.00 0.00 H new ATOM 0 HE21 GLN A 51 2.546 5.438 5.980 1.00 0.00 H new ATOM 0 HE22 GLN A 51 1.401 6.528 5.192 1.00 0.00 H new ATOM 761 N LEU A 52 2.936 0.696 3.993 1.00 0.00 N ATOM 762 CA LEU A 52 2.220 -0.269 3.114 1.00 0.00 C ATOM 763 C LEU A 52 2.484 -1.682 3.631 1.00 0.00 C ATOM 764 O LEU A 52 1.807 -2.625 3.272 1.00 0.00 O ATOM 765 CB LEU A 52 2.743 -0.150 1.680 1.00 0.00 C ATOM 766 CG LEU A 52 2.547 1.280 1.183 1.00 0.00 C ATOM 767 CD1 LEU A 52 3.911 1.906 0.878 1.00 0.00 C ATOM 768 CD2 LEU A 52 1.698 1.268 -0.090 1.00 0.00 C ATOM 0 H LEU A 52 3.646 1.264 3.531 1.00 0.00 H new ATOM 0 HA LEU A 52 1.151 -0.055 3.122 1.00 0.00 H new ATOM 0 HB2 LEU A 52 3.799 -0.417 1.644 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.215 -0.848 1.030 1.00 0.00 H new ATOM 0 HG LEU A 52 2.041 1.864 1.952 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.772 2.927 0.523 1.00 0.00 H new ATOM 0 HD12 LEU A 52 4.517 1.916 1.784 1.00 0.00 H new ATOM 0 HD13 LEU A 52 4.416 1.321 0.110 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.559 2.289 -0.444 1.00 0.00 H new ATOM 0 HD22 LEU A 52 2.203 0.683 -0.859 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.727 0.823 0.125 1.00 0.00 H new ATOM 780 N GLU A 53 3.468 -1.828 4.472 1.00 0.00 N ATOM 781 CA GLU A 53 3.794 -3.165 5.022 1.00 0.00 C ATOM 782 C GLU A 53 2.686 -3.576 5.986 1.00 0.00 C ATOM 783 O GLU A 53 2.452 -4.743 6.229 1.00 0.00 O ATOM 784 CB GLU A 53 5.137 -3.086 5.752 1.00 0.00 C ATOM 785 CG GLU A 53 5.316 -4.316 6.643 1.00 0.00 C ATOM 786 CD GLU A 53 6.755 -4.367 7.160 1.00 0.00 C ATOM 787 OE1 GLU A 53 7.392 -3.326 7.180 1.00 0.00 O ATOM 788 OE2 GLU A 53 7.194 -5.443 7.526 1.00 0.00 O ATOM 0 H GLU A 53 4.064 -1.069 4.803 1.00 0.00 H new ATOM 0 HA GLU A 53 3.869 -3.904 4.225 1.00 0.00 H new ATOM 0 HB2 GLU A 53 5.951 -3.028 5.029 1.00 0.00 H new ATOM 0 HB3 GLU A 53 5.181 -2.179 6.355 1.00 0.00 H new ATOM 0 HG2 GLU A 53 4.619 -4.276 7.480 1.00 0.00 H new ATOM 0 HG3 GLU A 53 5.088 -5.222 6.081 1.00 0.00 H new ATOM 795 N ASN A 54 1.995 -2.613 6.528 1.00 0.00 N ATOM 796 CA ASN A 54 0.887 -2.923 7.471 1.00 0.00 C ATOM 797 C ASN A 54 -0.427 -3.040 6.692 1.00 0.00 C ATOM 798 O ASN A 54 -1.418 -3.528 7.201 1.00 0.00 O ATOM 799 CB ASN A 54 0.769 -1.802 8.504 1.00 0.00 C ATOM 800 CG ASN A 54 1.812 -2.009 9.604 1.00 0.00 C ATOM 801 OD1 ASN A 54 3.055 -2.230 9.272 1.00 0.00 O flip ATOM 802 ND2 ASN A 54 1.494 -1.970 10.776 1.00 0.00 N flip ATOM 0 H ASN A 54 2.151 -1.620 6.357 1.00 0.00 H new ATOM 0 HA ASN A 54 1.094 -3.865 7.979 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.918 -0.834 8.025 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -0.232 -1.794 8.935 1.00 0.00 H new ATOM 0 HD21 ASN A 54 0.523 -1.797 11.035 1.00 0.00 H new ATOM 0 HD22 ASN A 54 2.198 -2.110 11.500 1.00 0.00 H new ATOM 809 N TYR A 55 -0.449 -2.592 5.465 1.00 0.00 N ATOM 810 CA TYR A 55 -1.702 -2.672 4.666 1.00 0.00 C ATOM 811 C TYR A 55 -1.773 -4.045 3.992 1.00 0.00 C ATOM 812 O TYR A 55 -2.665 -4.332 3.219 1.00 0.00 O ATOM 813 CB TYR A 55 -1.678 -1.563 3.621 1.00 0.00 C ATOM 814 CG TYR A 55 -1.984 -0.272 4.332 1.00 0.00 C ATOM 815 CD1 TYR A 55 -3.308 0.089 4.604 1.00 0.00 C ATOM 816 CD2 TYR A 55 -0.932 0.551 4.745 1.00 0.00 C ATOM 817 CE1 TYR A 55 -3.577 1.281 5.289 1.00 0.00 C ATOM 818 CE2 TYR A 55 -1.197 1.739 5.430 1.00 0.00 C ATOM 819 CZ TYR A 55 -2.522 2.106 5.703 1.00 0.00 C ATOM 820 OH TYR A 55 -2.788 3.279 6.380 1.00 0.00 O ATOM 0 H TYR A 55 0.347 -2.175 4.983 1.00 0.00 H new ATOM 0 HA TYR A 55 -2.578 -2.548 5.302 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -0.703 -1.513 3.136 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -2.413 -1.755 2.840 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -4.120 -0.549 4.287 1.00 0.00 H new ATOM 0 HD2 TYR A 55 0.088 0.267 4.534 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -4.598 1.565 5.498 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.383 2.373 5.749 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.947 3.674 6.692 1.00 0.00 H new ATOM 830 N CYS A 56 -0.824 -4.893 4.291 1.00 0.00 N ATOM 831 CA CYS A 56 -0.795 -6.256 3.696 1.00 0.00 C ATOM 832 C CYS A 56 -1.813 -7.154 4.398 1.00 0.00 C ATOM 833 O CYS A 56 -2.692 -6.685 5.094 1.00 0.00 O ATOM 834 CB CYS A 56 0.603 -6.840 3.887 1.00 0.00 C ATOM 835 SG CYS A 56 1.514 -6.734 2.335 1.00 0.00 S ATOM 0 H CYS A 56 -0.057 -4.693 4.933 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.042 -6.198 2.636 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.132 -6.297 4.670 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.534 -7.879 4.211 1.00 0.00 H new ATOM 840 N ASN A 57 -1.699 -8.446 4.220 1.00 0.00 N ATOM 841 CA ASN A 57 -2.652 -9.387 4.872 1.00 0.00 C ATOM 842 C ASN A 57 -2.931 -8.927 6.305 1.00 0.00 C ATOM 843 O ASN A 57 -4.066 -9.053 6.736 1.00 0.00 O ATOM 844 CB ASN A 57 -2.040 -10.791 4.899 1.00 0.00 C ATOM 845 CG ASN A 57 -3.147 -11.829 5.084 1.00 0.00 C ATOM 846 OD1 ASN A 57 -3.374 -12.304 6.179 1.00 0.00 O ATOM 847 ND2 ASN A 57 -3.848 -12.205 4.052 1.00 0.00 N ATOM 848 OXT ASN A 57 -2.005 -8.458 6.946 1.00 0.00 O ATOM 0 H ASN A 57 -0.981 -8.889 3.647 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.586 -9.404 4.310 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -1.500 -10.981 3.971 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -1.316 -10.868 5.710 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -4.588 -12.898 4.163 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -3.657 -11.806 3.133 1.00 0.00 H new