USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 355 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= -0.022 K(o=-0.022,f=-1.8) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.835 X(o=-0.84,f=-0.41) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0836 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 53:sc= -9.07! USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.712! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= -0.0842 X(o=-0.084,f=-0.37) USER MOD Single : A 37 THR OG1 : rot -7:sc= 0.932 USER MOD Single : A 38 SER OG : rot 180:sc= 0.137 USER MOD Single : A 41 SER OG : rot 180:sc= -0.0103 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.149 K(o=-0.15,f=-0.8) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 TYR OH : rot 30:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.403 K(o=-0.4,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 9.085 2.935 -5.039 1.00 0.00 N ATOM 24 CA VAL A 2 8.585 4.334 -5.118 1.00 0.00 C ATOM 25 C VAL A 2 8.142 4.787 -3.719 1.00 0.00 C ATOM 26 O VAL A 2 7.947 3.982 -2.829 1.00 0.00 O ATOM 27 CB VAL A 2 7.414 4.392 -6.123 1.00 0.00 C ATOM 28 CG1 VAL A 2 6.223 5.179 -5.555 1.00 0.00 C ATOM 29 CG2 VAL A 2 7.893 5.068 -7.411 1.00 0.00 C ATOM 0 HA VAL A 2 9.370 5.006 -5.464 1.00 0.00 H new ATOM 0 HB VAL A 2 7.085 3.372 -6.323 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.417 5.200 -6.289 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.871 4.698 -4.643 1.00 0.00 H new ATOM 0 HG13 VAL A 2 6.535 6.199 -5.330 1.00 0.00 H new ATOM 0 HG21 VAL A 2 7.071 5.113 -8.126 1.00 0.00 H new ATOM 0 HG22 VAL A 2 8.234 6.079 -7.186 1.00 0.00 H new ATOM 0 HG23 VAL A 2 8.715 4.494 -7.839 1.00 0.00 H new ATOM 39 N ASN A 3 7.983 6.067 -3.524 1.00 0.00 N ATOM 40 CA ASN A 3 7.552 6.572 -2.190 1.00 0.00 C ATOM 41 C ASN A 3 7.062 8.015 -2.329 1.00 0.00 C ATOM 42 O ASN A 3 7.446 8.890 -1.576 1.00 0.00 O ATOM 43 CB ASN A 3 8.735 6.522 -1.222 1.00 0.00 C ATOM 44 CG ASN A 3 10.016 6.909 -1.962 1.00 0.00 C ATOM 45 OD1 ASN A 3 10.110 7.987 -2.514 1.00 0.00 O ATOM 46 ND2 ASN A 3 11.013 6.067 -1.999 1.00 0.00 N ATOM 0 H ASN A 3 8.133 6.786 -4.232 1.00 0.00 H new ATOM 0 HA ASN A 3 6.744 5.950 -1.806 1.00 0.00 H new ATOM 0 HB2 ASN A 3 8.565 7.202 -0.388 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.833 5.521 -0.802 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.871 6.314 -2.492 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.934 5.162 -1.535 1.00 0.00 H new ATOM 53 N GLN A 4 6.214 8.266 -3.290 1.00 0.00 N ATOM 54 CA GLN A 4 5.690 9.647 -3.490 1.00 0.00 C ATOM 55 C GLN A 4 4.281 9.567 -4.082 1.00 0.00 C ATOM 56 O GLN A 4 4.106 9.351 -5.264 1.00 0.00 O ATOM 57 CB GLN A 4 6.605 10.404 -4.456 1.00 0.00 C ATOM 58 CG GLN A 4 8.056 10.288 -3.982 1.00 0.00 C ATOM 59 CD GLN A 4 8.980 10.975 -4.990 1.00 0.00 C ATOM 60 OE1 GLN A 4 9.219 12.163 -4.902 1.00 0.00 O ATOM 61 NE2 GLN A 4 9.518 10.271 -5.948 1.00 0.00 N ATOM 0 H GLN A 4 5.861 7.571 -3.947 1.00 0.00 H new ATOM 0 HA GLN A 4 5.659 10.171 -2.535 1.00 0.00 H new ATOM 0 HB2 GLN A 4 6.506 9.996 -5.462 1.00 0.00 H new ATOM 0 HB3 GLN A 4 6.310 11.452 -4.507 1.00 0.00 H new ATOM 0 HG2 GLN A 4 8.166 10.747 -3.000 1.00 0.00 H new ATOM 0 HG3 GLN A 4 8.332 9.239 -3.876 1.00 0.00 H new ATOM 0 HE21 GLN A 4 9.318 9.274 -6.022 1.00 0.00 H new ATOM 0 HE22 GLN A 4 10.139 10.718 -6.623 1.00 0.00 H new ATOM 70 N HIS A 5 3.273 9.731 -3.271 1.00 0.00 N ATOM 71 CA HIS A 5 1.881 9.652 -3.796 1.00 0.00 C ATOM 72 C HIS A 5 1.656 8.259 -4.385 1.00 0.00 C ATOM 73 O HIS A 5 2.313 7.856 -5.324 1.00 0.00 O ATOM 74 CB HIS A 5 1.678 10.707 -4.885 1.00 0.00 C ATOM 75 CG HIS A 5 2.350 11.987 -4.474 1.00 0.00 C ATOM 76 ND1 HIS A 5 2.924 12.829 -5.403 1.00 0.00 N ATOM 77 CD2 HIS A 5 2.532 12.552 -3.242 1.00 0.00 C ATOM 78 CE1 HIS A 5 3.433 13.865 -4.721 1.00 0.00 C ATOM 79 NE2 HIS A 5 3.217 13.738 -3.394 1.00 0.00 N ATOM 0 H HIS A 5 3.352 9.916 -2.271 1.00 0.00 H new ATOM 0 HA HIS A 5 1.172 9.834 -2.989 1.00 0.00 H new ATOM 0 HB2 HIS A 5 2.091 10.354 -5.830 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.614 10.878 -5.047 1.00 0.00 H new ATOM 0 HD2 HIS A 5 2.194 12.137 -2.304 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.951 14.697 -5.176 1.00 0.00 H new ATOM 0 HE2 HIS A 5 3.501 14.385 -2.658 1.00 0.00 H new ATOM 87 N LEU A 6 0.739 7.514 -3.832 1.00 0.00 N ATOM 88 CA LEU A 6 0.484 6.142 -4.353 1.00 0.00 C ATOM 89 C LEU A 6 -0.978 6.016 -4.785 1.00 0.00 C ATOM 90 O LEU A 6 -1.280 5.721 -5.925 1.00 0.00 O ATOM 91 CB LEU A 6 0.799 5.130 -3.248 1.00 0.00 C ATOM 92 CG LEU A 6 1.387 3.859 -3.862 1.00 0.00 C ATOM 93 CD1 LEU A 6 2.605 4.219 -4.714 1.00 0.00 C ATOM 94 CD2 LEU A 6 1.812 2.903 -2.744 1.00 0.00 C ATOM 0 H LEU A 6 0.156 7.795 -3.043 1.00 0.00 H new ATOM 0 HA LEU A 6 1.118 5.947 -5.218 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.504 5.561 -2.537 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.108 4.891 -2.692 1.00 0.00 H new ATOM 0 HG LEU A 6 0.636 3.377 -4.488 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.024 3.313 -5.151 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.304 4.900 -5.510 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.357 4.701 -4.089 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.231 1.996 -3.180 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.563 3.386 -2.118 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.945 2.645 -2.136 1.00 0.00 H new ATOM 106 N CYS A 7 -1.883 6.247 -3.883 1.00 0.00 N ATOM 107 CA CYS A 7 -3.335 6.156 -4.224 1.00 0.00 C ATOM 108 C CYS A 7 -3.697 4.724 -4.630 1.00 0.00 C ATOM 109 O CYS A 7 -2.870 3.979 -5.116 1.00 0.00 O ATOM 110 CB CYS A 7 -3.647 7.119 -5.373 1.00 0.00 C ATOM 111 SG CYS A 7 -2.962 8.750 -4.990 1.00 0.00 S ATOM 0 H CYS A 7 -1.683 6.497 -2.915 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.926 6.428 -3.349 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.222 6.743 -6.304 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.725 7.190 -5.521 1.00 0.00 H new ATOM 116 N GLY A 8 -4.936 4.346 -4.417 1.00 0.00 N ATOM 117 CA GLY A 8 -5.399 2.964 -4.763 1.00 0.00 C ATOM 118 C GLY A 8 -4.675 2.443 -6.007 1.00 0.00 C ATOM 119 O GLY A 8 -4.122 1.361 -6.005 1.00 0.00 O ATOM 0 H GLY A 8 -5.655 4.945 -4.012 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.216 2.294 -3.923 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.475 2.969 -4.938 1.00 0.00 H new ATOM 123 N SER A 9 -4.682 3.196 -7.069 1.00 0.00 N ATOM 124 CA SER A 9 -4.002 2.738 -8.314 1.00 0.00 C ATOM 125 C SER A 9 -2.633 2.145 -7.972 1.00 0.00 C ATOM 126 O SER A 9 -2.461 0.942 -7.939 1.00 0.00 O ATOM 127 CB SER A 9 -3.824 3.923 -9.264 1.00 0.00 C ATOM 128 OG SER A 9 -3.995 5.134 -8.541 1.00 0.00 O ATOM 0 H SER A 9 -5.129 4.111 -7.131 1.00 0.00 H new ATOM 0 HA SER A 9 -4.612 1.974 -8.795 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.834 3.894 -9.718 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.549 3.865 -10.076 1.00 0.00 H new ATOM 0 HG SER A 9 -3.880 5.896 -9.147 1.00 0.00 H new ATOM 134 N ASP A 10 -1.658 2.974 -7.724 1.00 0.00 N ATOM 135 CA ASP A 10 -0.302 2.450 -7.395 1.00 0.00 C ATOM 136 C ASP A 10 -0.306 1.854 -5.987 1.00 0.00 C ATOM 137 O ASP A 10 0.660 1.258 -5.553 1.00 0.00 O ATOM 138 CB ASP A 10 0.715 3.591 -7.460 1.00 0.00 C ATOM 139 CG ASP A 10 0.866 4.060 -8.909 1.00 0.00 C ATOM 140 OD1 ASP A 10 0.309 3.414 -9.782 1.00 0.00 O ATOM 141 OD2 ASP A 10 1.535 5.058 -9.121 1.00 0.00 O ATOM 0 H ASP A 10 -1.741 3.991 -7.735 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.031 1.677 -8.114 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.389 4.419 -6.831 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.678 3.257 -7.073 1.00 0.00 H new ATOM 146 N LEU A 11 -1.382 2.009 -5.266 1.00 0.00 N ATOM 147 CA LEU A 11 -1.435 1.450 -3.888 1.00 0.00 C ATOM 148 C LEU A 11 -1.536 -0.075 -3.954 1.00 0.00 C ATOM 149 O LEU A 11 -0.837 -0.780 -3.255 1.00 0.00 O ATOM 150 CB LEU A 11 -2.652 2.012 -3.152 1.00 0.00 C ATOM 151 CG LEU A 11 -2.207 3.136 -2.222 1.00 0.00 C ATOM 152 CD1 LEU A 11 -3.420 3.962 -1.795 1.00 0.00 C ATOM 153 CD2 LEU A 11 -1.536 2.535 -0.983 1.00 0.00 C ATOM 0 H LEU A 11 -2.224 2.497 -5.571 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.528 1.729 -3.352 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.383 2.386 -3.868 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.141 1.224 -2.580 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.500 3.780 -2.745 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.098 4.764 -1.131 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.897 4.390 -2.676 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.131 3.321 -1.273 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.217 3.337 -0.317 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.244 1.891 -0.462 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.668 1.949 -1.287 1.00 0.00 H new ATOM 165 N VAL A 12 -2.398 -0.594 -4.785 1.00 0.00 N ATOM 166 CA VAL A 12 -2.529 -2.074 -4.880 1.00 0.00 C ATOM 167 C VAL A 12 -1.468 -2.609 -5.848 1.00 0.00 C ATOM 168 O VAL A 12 -0.924 -3.678 -5.662 1.00 0.00 O ATOM 169 CB VAL A 12 -3.934 -2.442 -5.375 1.00 0.00 C ATOM 170 CG1 VAL A 12 -4.968 -1.516 -4.737 1.00 0.00 C ATOM 171 CG2 VAL A 12 -4.009 -2.297 -6.893 1.00 0.00 C ATOM 0 H VAL A 12 -3.014 -0.060 -5.399 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.380 -2.521 -3.897 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.142 -3.475 -5.096 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.963 -1.782 -5.092 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.930 -1.620 -3.653 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.749 -0.484 -5.010 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.010 -2.560 -7.235 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.790 -1.266 -7.171 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.280 -2.961 -7.358 1.00 0.00 H new ATOM 181 N GLU A 13 -1.167 -1.865 -6.878 1.00 0.00 N ATOM 182 CA GLU A 13 -0.136 -2.322 -7.855 1.00 0.00 C ATOM 183 C GLU A 13 1.191 -2.511 -7.121 1.00 0.00 C ATOM 184 O GLU A 13 2.049 -3.261 -7.544 1.00 0.00 O ATOM 185 CB GLU A 13 0.032 -1.270 -8.955 1.00 0.00 C ATOM 186 CG GLU A 13 0.054 -1.958 -10.320 1.00 0.00 C ATOM 187 CD GLU A 13 -0.189 -0.924 -11.419 1.00 0.00 C ATOM 188 OE1 GLU A 13 0.366 0.158 -11.321 1.00 0.00 O ATOM 189 OE2 GLU A 13 -0.925 -1.231 -12.342 1.00 0.00 O ATOM 0 H GLU A 13 -1.590 -0.960 -7.086 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.447 -3.264 -8.306 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.785 -0.550 -8.912 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.956 -0.713 -8.802 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.014 -2.450 -10.475 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.711 -2.733 -10.360 1.00 0.00 H new ATOM 196 N ALA A 14 1.358 -1.842 -6.015 1.00 0.00 N ATOM 197 CA ALA A 14 2.614 -1.984 -5.241 1.00 0.00 C ATOM 198 C ALA A 14 2.455 -3.157 -4.284 1.00 0.00 C ATOM 199 O ALA A 14 3.178 -4.119 -4.374 1.00 0.00 O ATOM 200 CB ALA A 14 2.897 -0.701 -4.458 1.00 0.00 C ATOM 0 H ALA A 14 0.673 -1.201 -5.615 1.00 0.00 H new ATOM 0 HA ALA A 14 3.451 -2.163 -5.916 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.822 -0.816 -3.893 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.997 0.134 -5.152 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.074 -0.505 -3.771 1.00 0.00 H new ATOM 206 N LEU A 15 1.496 -3.103 -3.386 1.00 0.00 N ATOM 207 CA LEU A 15 1.279 -4.250 -2.454 1.00 0.00 C ATOM 208 C LEU A 15 1.477 -5.538 -3.249 1.00 0.00 C ATOM 209 O LEU A 15 1.944 -6.539 -2.745 1.00 0.00 O ATOM 210 CB LEU A 15 -0.147 -4.205 -1.904 1.00 0.00 C ATOM 211 CG LEU A 15 -0.224 -3.179 -0.776 1.00 0.00 C ATOM 212 CD1 LEU A 15 -1.532 -2.398 -0.885 1.00 0.00 C ATOM 213 CD2 LEU A 15 -0.176 -3.905 0.566 1.00 0.00 C ATOM 0 H LEU A 15 0.859 -2.316 -3.262 1.00 0.00 H new ATOM 0 HA LEU A 15 1.978 -4.201 -1.619 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.846 -3.942 -2.698 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.438 -5.189 -1.536 1.00 0.00 H new ATOM 0 HG LEU A 15 0.616 -2.489 -0.851 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.587 -1.666 -0.080 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.570 -1.884 -1.846 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.374 -3.086 -0.808 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.231 -3.177 1.376 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.019 -4.592 0.638 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.756 -4.465 0.644 1.00 0.00 H new ATOM 225 N TYR A 16 1.157 -5.485 -4.514 1.00 0.00 N ATOM 226 CA TYR A 16 1.354 -6.664 -5.389 1.00 0.00 C ATOM 227 C TYR A 16 2.865 -6.842 -5.583 1.00 0.00 C ATOM 228 O TYR A 16 3.417 -7.887 -5.319 1.00 0.00 O ATOM 229 CB TYR A 16 0.649 -6.406 -6.738 1.00 0.00 C ATOM 230 CG TYR A 16 1.500 -6.886 -7.895 1.00 0.00 C ATOM 231 CD1 TYR A 16 1.906 -8.225 -7.952 1.00 0.00 C ATOM 232 CD2 TYR A 16 1.886 -5.992 -8.903 1.00 0.00 C ATOM 233 CE1 TYR A 16 2.696 -8.673 -9.020 1.00 0.00 C ATOM 234 CE2 TYR A 16 2.677 -6.441 -9.970 1.00 0.00 C ATOM 235 CZ TYR A 16 3.082 -7.782 -10.029 1.00 0.00 C ATOM 236 OH TYR A 16 3.859 -8.223 -11.079 1.00 0.00 O ATOM 0 H TYR A 16 0.764 -4.666 -4.978 1.00 0.00 H new ATOM 0 HA TYR A 16 0.932 -7.569 -4.952 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.314 -6.917 -6.753 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.446 -5.341 -6.849 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.611 -8.913 -7.173 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.575 -4.959 -8.858 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.007 -9.706 -9.065 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.975 -5.753 -10.747 1.00 0.00 H new ATOM 0 HH TYR A 16 4.035 -7.478 -11.691 1.00 0.00 H new ATOM 246 N LEU A 17 3.540 -5.813 -6.026 1.00 0.00 N ATOM 247 CA LEU A 17 5.016 -5.925 -6.212 1.00 0.00 C ATOM 248 C LEU A 17 5.676 -6.017 -4.832 1.00 0.00 C ATOM 249 O LEU A 17 6.759 -6.544 -4.675 1.00 0.00 O ATOM 250 CB LEU A 17 5.535 -4.687 -6.954 1.00 0.00 C ATOM 251 CG LEU A 17 6.968 -4.929 -7.441 1.00 0.00 C ATOM 252 CD1 LEU A 17 7.928 -4.898 -6.250 1.00 0.00 C ATOM 253 CD2 LEU A 17 7.054 -6.295 -8.129 1.00 0.00 C ATOM 0 H LEU A 17 3.136 -4.907 -6.265 1.00 0.00 H new ATOM 0 HA LEU A 17 5.254 -6.813 -6.797 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.887 -4.463 -7.802 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.508 -3.820 -6.294 1.00 0.00 H new ATOM 0 HG LEU A 17 7.243 -4.148 -8.149 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.946 -5.070 -6.599 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.871 -3.925 -5.762 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.651 -5.677 -5.539 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.074 -6.465 -8.474 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.775 -7.077 -7.422 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.374 -6.317 -8.981 1.00 0.00 H new ATOM 265 N VAL A 18 5.012 -5.509 -3.833 1.00 0.00 N ATOM 266 CA VAL A 18 5.556 -5.548 -2.448 1.00 0.00 C ATOM 267 C VAL A 18 5.363 -6.944 -1.871 1.00 0.00 C ATOM 268 O VAL A 18 6.183 -7.448 -1.131 1.00 0.00 O ATOM 269 CB VAL A 18 4.781 -4.547 -1.592 1.00 0.00 C ATOM 270 CG1 VAL A 18 5.265 -4.605 -0.147 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.995 -3.143 -2.139 1.00 0.00 C ATOM 0 H VAL A 18 4.100 -5.061 -3.919 1.00 0.00 H new ATOM 0 HA VAL A 18 6.617 -5.298 -2.457 1.00 0.00 H new ATOM 0 HB VAL A 18 3.721 -4.799 -1.623 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.706 -3.887 0.453 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.109 -5.609 0.249 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.327 -4.360 -0.109 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.443 -2.427 -1.530 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.057 -2.900 -2.112 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.638 -3.095 -3.168 1.00 0.00 H new ATOM 281 N CYS A 19 4.272 -7.557 -2.202 1.00 0.00 N ATOM 282 CA CYS A 19 3.988 -8.924 -1.677 1.00 0.00 C ATOM 283 C CYS A 19 2.927 -9.601 -2.546 1.00 0.00 C ATOM 284 O CYS A 19 1.883 -9.998 -2.070 1.00 0.00 O ATOM 285 CB CYS A 19 3.476 -8.826 -0.233 1.00 0.00 C ATOM 286 SG CYS A 19 2.563 -7.277 -0.002 1.00 0.00 S ATOM 0 H CYS A 19 3.555 -7.173 -2.818 1.00 0.00 H new ATOM 0 HA CYS A 19 4.905 -9.513 -1.699 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.830 -9.675 -0.009 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.314 -8.871 0.462 1.00 0.00 H new ATOM 291 N GLY A 20 3.186 -9.734 -3.818 1.00 0.00 N ATOM 292 CA GLY A 20 2.192 -10.381 -4.721 1.00 0.00 C ATOM 293 C GLY A 20 2.113 -11.878 -4.415 1.00 0.00 C ATOM 294 O GLY A 20 1.264 -12.582 -4.928 1.00 0.00 O ATOM 0 H GLY A 20 4.045 -9.422 -4.272 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.213 -9.921 -4.588 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.478 -10.228 -5.762 1.00 0.00 H new ATOM 298 N GLU A 21 2.989 -12.370 -3.585 1.00 0.00 N ATOM 299 CA GLU A 21 2.962 -13.822 -3.248 1.00 0.00 C ATOM 300 C GLU A 21 1.533 -14.239 -2.900 1.00 0.00 C ATOM 301 O GLU A 21 0.986 -15.158 -3.476 1.00 0.00 O ATOM 302 CB GLU A 21 3.877 -14.084 -2.049 1.00 0.00 C ATOM 303 CG GLU A 21 4.051 -15.592 -1.857 1.00 0.00 C ATOM 304 CD GLU A 21 4.891 -16.163 -3.002 1.00 0.00 C ATOM 305 OE1 GLU A 21 5.967 -15.638 -3.240 1.00 0.00 O ATOM 306 OE2 GLU A 21 4.446 -17.116 -3.620 1.00 0.00 O ATOM 0 H GLU A 21 3.723 -11.831 -3.125 1.00 0.00 H new ATOM 0 HA GLU A 21 3.310 -14.400 -4.104 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.847 -13.613 -2.209 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.451 -13.639 -1.150 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.536 -15.793 -0.902 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.077 -16.080 -1.829 1.00 0.00 H new ATOM 313 N ARG A 22 0.921 -13.568 -1.964 1.00 0.00 N ATOM 314 CA ARG A 22 -0.476 -13.923 -1.585 1.00 0.00 C ATOM 315 C ARG A 22 -1.397 -12.742 -1.895 1.00 0.00 C ATOM 316 O ARG A 22 -2.534 -12.701 -1.471 1.00 0.00 O ATOM 317 CB ARG A 22 -0.536 -14.243 -0.089 1.00 0.00 C ATOM 318 CG ARG A 22 -1.643 -15.266 0.172 1.00 0.00 C ATOM 319 CD ARG A 22 -1.141 -16.317 1.164 1.00 0.00 C ATOM 320 NE ARG A 22 -0.983 -17.625 0.468 1.00 0.00 N ATOM 321 CZ ARG A 22 -0.356 -18.606 1.059 1.00 0.00 C ATOM 322 NH1 ARG A 22 0.793 -18.391 1.641 1.00 0.00 N ATOM 323 NH2 ARG A 22 -0.879 -19.802 1.066 1.00 0.00 N ATOM 0 H ARG A 22 1.327 -12.789 -1.445 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.799 -14.796 -2.152 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.423 -14.636 0.248 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.726 -13.333 0.481 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.527 -14.768 0.570 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.939 -15.744 -0.762 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.188 -16.003 1.591 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.844 -16.416 1.991 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.364 -17.754 -0.469 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.201 -17.456 1.634 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.282 -19.158 2.103 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.776 -19.969 0.610 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.391 -20.570 1.527 1.00 0.00 H new ATOM 337 N GLY A 23 -0.913 -11.783 -2.635 1.00 0.00 N ATOM 338 CA GLY A 23 -1.759 -10.606 -2.976 1.00 0.00 C ATOM 339 C GLY A 23 -1.877 -9.688 -1.759 1.00 0.00 C ATOM 340 O GLY A 23 -0.977 -9.596 -0.947 1.00 0.00 O ATOM 0 H GLY A 23 0.032 -11.764 -3.018 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.322 -10.062 -3.813 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.748 -10.936 -3.292 1.00 0.00 H new ATOM 344 N PHE A 24 -2.981 -9.008 -1.628 1.00 0.00 N ATOM 345 CA PHE A 24 -3.165 -8.093 -0.467 1.00 0.00 C ATOM 346 C PHE A 24 -4.661 -7.846 -0.253 1.00 0.00 C ATOM 347 O PHE A 24 -5.451 -7.943 -1.170 1.00 0.00 O ATOM 348 CB PHE A 24 -2.460 -6.765 -0.750 1.00 0.00 C ATOM 349 CG PHE A 24 -2.739 -6.337 -2.173 1.00 0.00 C ATOM 350 CD1 PHE A 24 -4.040 -5.988 -2.560 1.00 0.00 C ATOM 351 CD2 PHE A 24 -1.694 -6.287 -3.109 1.00 0.00 C ATOM 352 CE1 PHE A 24 -4.295 -5.589 -3.878 1.00 0.00 C ATOM 353 CE2 PHE A 24 -1.950 -5.889 -4.425 1.00 0.00 C ATOM 354 CZ PHE A 24 -3.250 -5.540 -4.810 1.00 0.00 C ATOM 0 H PHE A 24 -3.767 -9.046 -2.277 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.738 -8.544 0.429 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.808 -6.001 -0.055 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.386 -6.871 -0.595 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.846 -6.027 -1.842 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -0.691 -6.556 -2.812 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -5.297 -5.319 -4.176 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -1.145 -5.851 -5.144 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.448 -5.233 -5.826 1.00 0.00 H new ATOM 364 N PHE A 25 -5.058 -7.529 0.950 1.00 0.00 N ATOM 365 CA PHE A 25 -6.504 -7.280 1.212 1.00 0.00 C ATOM 366 C PHE A 25 -6.773 -5.774 1.207 1.00 0.00 C ATOM 367 O PHE A 25 -6.077 -5.010 1.845 1.00 0.00 O ATOM 368 CB PHE A 25 -6.881 -7.860 2.575 1.00 0.00 C ATOM 369 CG PHE A 25 -6.707 -9.359 2.548 1.00 0.00 C ATOM 370 CD1 PHE A 25 -5.428 -9.910 2.397 1.00 0.00 C ATOM 371 CD2 PHE A 25 -7.822 -10.197 2.671 1.00 0.00 C ATOM 372 CE1 PHE A 25 -5.264 -11.301 2.369 1.00 0.00 C ATOM 373 CE2 PHE A 25 -7.658 -11.589 2.645 1.00 0.00 C ATOM 374 CZ PHE A 25 -6.379 -12.140 2.493 1.00 0.00 C ATOM 0 H PHE A 25 -4.446 -7.432 1.760 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.101 -7.757 0.435 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -6.255 -7.424 3.354 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.913 -7.607 2.817 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.569 -9.263 2.302 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -8.808 -9.771 2.786 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -4.278 -11.726 2.252 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -8.517 -12.236 2.742 1.00 0.00 H new ATOM 0 HZ PHE A 25 -6.252 -13.212 2.471 1.00 0.00 H new ATOM 384 N TYR A 26 -7.777 -5.339 0.495 1.00 0.00 N ATOM 385 CA TYR A 26 -8.079 -3.881 0.458 1.00 0.00 C ATOM 386 C TYR A 26 -9.415 -3.613 1.155 1.00 0.00 C ATOM 387 O TYR A 26 -10.428 -3.394 0.521 1.00 0.00 O ATOM 388 CB TYR A 26 -8.136 -3.402 -0.995 1.00 0.00 C ATOM 389 CG TYR A 26 -6.839 -2.706 -1.328 1.00 0.00 C ATOM 390 CD1 TYR A 26 -6.696 -1.336 -1.073 1.00 0.00 C ATOM 391 CD2 TYR A 26 -5.769 -3.434 -1.871 1.00 0.00 C ATOM 392 CE1 TYR A 26 -5.487 -0.693 -1.358 1.00 0.00 C ATOM 393 CE2 TYR A 26 -4.561 -2.787 -2.160 1.00 0.00 C ATOM 394 CZ TYR A 26 -4.419 -1.419 -1.900 1.00 0.00 C ATOM 395 OH TYR A 26 -3.226 -0.789 -2.175 1.00 0.00 O ATOM 0 H TYR A 26 -8.398 -5.928 -0.060 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.293 -3.335 0.979 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -8.294 -4.247 -1.665 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -8.976 -2.722 -1.136 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.520 -0.776 -0.656 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.877 -4.491 -2.066 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -5.377 0.363 -1.160 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -3.738 -3.344 -2.584 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.915 -0.314 -1.376 1.00 0.00 H new ATOM 405 N THR A 27 -9.417 -3.622 2.460 1.00 0.00 N ATOM 406 CA THR A 27 -10.674 -3.361 3.215 1.00 0.00 C ATOM 407 C THR A 27 -10.318 -2.745 4.573 1.00 0.00 C ATOM 408 O THR A 27 -10.096 -1.555 4.676 1.00 0.00 O ATOM 409 CB THR A 27 -11.438 -4.674 3.421 1.00 0.00 C ATOM 410 OG1 THR A 27 -12.227 -4.583 4.601 1.00 0.00 O ATOM 411 CG2 THR A 27 -10.447 -5.830 3.558 1.00 0.00 C ATOM 0 H THR A 27 -8.596 -3.800 3.039 1.00 0.00 H new ATOM 0 HA THR A 27 -11.306 -2.672 2.654 1.00 0.00 H new ATOM 0 HB THR A 27 -12.085 -4.854 2.563 1.00 0.00 H new ATOM 0 HG1 THR A 27 -12.717 -5.421 4.732 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.993 -6.762 3.704 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.844 -5.901 2.653 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.797 -5.652 4.415 1.00 0.00 H new ATOM 419 N ASP A 28 -10.254 -3.545 5.609 1.00 0.00 N ATOM 420 CA ASP A 28 -9.903 -3.009 6.961 1.00 0.00 C ATOM 421 C ASP A 28 -10.532 -1.628 7.158 1.00 0.00 C ATOM 422 O ASP A 28 -11.683 -1.508 7.528 1.00 0.00 O ATOM 423 CB ASP A 28 -8.379 -2.909 7.097 1.00 0.00 C ATOM 424 CG ASP A 28 -7.749 -2.664 5.724 1.00 0.00 C ATOM 425 OD1 ASP A 28 -7.702 -1.516 5.313 1.00 0.00 O ATOM 426 OD2 ASP A 28 -7.321 -3.627 5.110 1.00 0.00 O ATOM 0 H ASP A 28 -10.430 -4.549 5.576 1.00 0.00 H new ATOM 0 HA ASP A 28 -10.290 -3.686 7.723 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -8.118 -2.098 7.777 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -7.983 -3.827 7.530 1.00 0.00 H new ATOM 431 N LYS A 29 -9.786 -0.584 6.915 1.00 0.00 N ATOM 432 CA LYS A 29 -10.343 0.786 7.090 1.00 0.00 C ATOM 433 C LYS A 29 -9.930 1.664 5.907 1.00 0.00 C ATOM 434 O LYS A 29 -9.414 1.188 4.916 1.00 0.00 O ATOM 435 CB LYS A 29 -9.810 1.393 8.389 1.00 0.00 C ATOM 436 CG LYS A 29 -10.977 1.975 9.190 1.00 0.00 C ATOM 437 CD LYS A 29 -10.571 2.118 10.658 1.00 0.00 C ATOM 438 CE LYS A 29 -11.775 2.598 11.470 1.00 0.00 C ATOM 439 NZ LYS A 29 -11.337 2.952 12.851 1.00 0.00 N ATOM 0 H LYS A 29 -8.816 -0.622 6.603 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.431 0.730 7.135 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.295 0.632 8.975 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.081 2.172 8.168 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.261 2.946 8.785 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.849 1.327 9.105 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.215 1.163 11.044 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.748 2.826 10.752 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -12.230 3.464 10.988 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.536 1.818 11.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.156 3.278 13.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.923 2.115 13.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.626 3.710 12.806 1.00 0.00 H new ATOM 453 N GLY A 30 -10.163 2.945 6.002 1.00 0.00 N ATOM 454 CA GLY A 30 -9.797 3.858 4.882 1.00 0.00 C ATOM 455 C GLY A 30 -8.331 4.279 5.006 1.00 0.00 C ATOM 456 O GLY A 30 -7.887 5.202 4.355 1.00 0.00 O ATOM 0 H GLY A 30 -10.592 3.399 6.808 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.961 3.359 3.927 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.439 4.739 4.896 1.00 0.00 H new ATOM 460 N ILE A 31 -7.573 3.613 5.832 1.00 0.00 N ATOM 461 CA ILE A 31 -6.138 3.987 5.985 1.00 0.00 C ATOM 462 C ILE A 31 -5.502 4.143 4.600 1.00 0.00 C ATOM 463 O ILE A 31 -4.509 4.823 4.431 1.00 0.00 O ATOM 464 CB ILE A 31 -5.403 2.898 6.779 1.00 0.00 C ATOM 465 CG1 ILE A 31 -4.137 3.492 7.400 1.00 0.00 C ATOM 466 CG2 ILE A 31 -5.018 1.736 5.857 1.00 0.00 C ATOM 467 CD1 ILE A 31 -4.317 3.607 8.915 1.00 0.00 C ATOM 0 H ILE A 31 -7.883 2.829 6.406 1.00 0.00 H new ATOM 0 HA ILE A 31 -6.062 4.932 6.524 1.00 0.00 H new ATOM 0 HB ILE A 31 -6.062 2.525 7.563 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.277 2.862 7.172 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.935 4.474 6.972 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -4.498 0.971 6.433 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -5.918 1.308 5.416 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -4.364 2.101 5.065 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -3.415 4.030 9.357 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.166 4.255 9.132 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.498 2.618 9.336 1.00 0.00 H new ATOM 479 N VAL A 32 -6.067 3.512 3.609 1.00 0.00 N ATOM 480 CA VAL A 32 -5.504 3.611 2.235 1.00 0.00 C ATOM 481 C VAL A 32 -5.912 4.948 1.614 1.00 0.00 C ATOM 482 O VAL A 32 -5.474 5.301 0.537 1.00 0.00 O ATOM 483 CB VAL A 32 -6.049 2.449 1.394 1.00 0.00 C ATOM 484 CG1 VAL A 32 -5.881 2.750 -0.097 1.00 0.00 C ATOM 485 CG2 VAL A 32 -5.278 1.175 1.743 1.00 0.00 C ATOM 0 H VAL A 32 -6.900 2.929 3.693 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.416 3.556 2.268 1.00 0.00 H new ATOM 0 HB VAL A 32 -7.109 2.317 1.611 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.272 1.918 -0.682 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -6.428 3.659 -0.349 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.824 2.888 -0.323 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.660 0.344 1.149 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -4.220 1.319 1.527 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -5.405 0.952 2.802 1.00 0.00 H new ATOM 495 N GLU A 33 -6.746 5.696 2.281 1.00 0.00 N ATOM 496 CA GLU A 33 -7.172 7.004 1.715 1.00 0.00 C ATOM 497 C GLU A 33 -6.075 8.048 1.950 1.00 0.00 C ATOM 498 O GLU A 33 -6.020 9.063 1.284 1.00 0.00 O ATOM 499 CB GLU A 33 -8.479 7.458 2.380 1.00 0.00 C ATOM 500 CG GLU A 33 -8.186 8.053 3.761 1.00 0.00 C ATOM 501 CD GLU A 33 -9.498 8.486 4.419 1.00 0.00 C ATOM 502 OE1 GLU A 33 -10.387 8.911 3.700 1.00 0.00 O ATOM 503 OE2 GLU A 33 -9.591 8.384 5.631 1.00 0.00 O ATOM 0 H GLU A 33 -7.148 5.459 3.188 1.00 0.00 H new ATOM 0 HA GLU A 33 -7.339 6.896 0.643 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.977 8.199 1.754 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -9.160 6.613 2.476 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -7.679 7.317 4.386 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -7.515 8.907 3.666 1.00 0.00 H new ATOM 510 N GLN A 34 -5.200 7.813 2.893 1.00 0.00 N ATOM 511 CA GLN A 34 -4.117 8.802 3.161 1.00 0.00 C ATOM 512 C GLN A 34 -2.890 8.478 2.308 1.00 0.00 C ATOM 513 O GLN A 34 -2.153 9.355 1.905 1.00 0.00 O ATOM 514 CB GLN A 34 -3.738 8.763 4.644 1.00 0.00 C ATOM 515 CG GLN A 34 -2.994 7.464 4.957 1.00 0.00 C ATOM 516 CD GLN A 34 -3.175 7.120 6.438 1.00 0.00 C ATOM 517 OE1 GLN A 34 -4.286 7.040 6.923 1.00 0.00 O ATOM 518 NE2 GLN A 34 -2.123 6.914 7.182 1.00 0.00 N ATOM 0 H GLN A 34 -5.189 6.983 3.486 1.00 0.00 H new ATOM 0 HA GLN A 34 -4.475 9.799 2.905 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -3.111 9.620 4.891 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.635 8.836 5.260 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.375 6.654 4.335 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.935 7.573 4.724 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -1.190 6.981 6.776 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.234 6.686 8.170 1.00 0.00 H new ATOM 527 N CYS A 35 -2.669 7.228 2.026 1.00 0.00 N ATOM 528 CA CYS A 35 -1.490 6.851 1.195 1.00 0.00 C ATOM 529 C CYS A 35 -1.534 7.635 -0.117 1.00 0.00 C ATOM 530 O CYS A 35 -0.533 7.814 -0.784 1.00 0.00 O ATOM 531 CB CYS A 35 -1.530 5.351 0.895 1.00 0.00 C ATOM 532 SG CYS A 35 -0.378 4.484 1.988 1.00 0.00 S ATOM 0 H CYS A 35 -3.252 6.449 2.333 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.572 7.084 1.734 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.541 4.968 1.037 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.265 5.171 -0.147 1.00 0.00 H new ATOM 537 N CYS A 36 -2.692 8.110 -0.487 1.00 0.00 N ATOM 538 CA CYS A 36 -2.811 8.889 -1.750 1.00 0.00 C ATOM 539 C CYS A 36 -2.421 10.344 -1.477 1.00 0.00 C ATOM 540 O CYS A 36 -1.903 11.029 -2.336 1.00 0.00 O ATOM 541 CB CYS A 36 -4.256 8.831 -2.246 1.00 0.00 C ATOM 542 SG CYS A 36 -4.382 9.642 -3.861 1.00 0.00 S ATOM 0 H CYS A 36 -3.562 7.991 0.033 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.151 8.468 -2.509 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.583 7.794 -2.323 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.916 9.321 -1.530 1.00 0.00 H new ATOM 547 N THR A 37 -2.666 10.816 -0.285 1.00 0.00 N ATOM 548 CA THR A 37 -2.310 12.224 0.050 1.00 0.00 C ATOM 549 C THR A 37 -1.144 12.230 1.041 1.00 0.00 C ATOM 550 O THR A 37 -0.823 13.241 1.633 1.00 0.00 O ATOM 551 CB THR A 37 -3.517 12.919 0.681 1.00 0.00 C ATOM 552 OG1 THR A 37 -3.107 14.160 1.238 1.00 0.00 O ATOM 553 CG2 THR A 37 -4.102 12.031 1.781 1.00 0.00 C ATOM 0 H THR A 37 -3.098 10.286 0.472 1.00 0.00 H new ATOM 0 HA THR A 37 -2.021 12.753 -0.858 1.00 0.00 H new ATOM 0 HB THR A 37 -4.276 13.095 -0.081 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.131 14.235 1.188 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.962 12.527 2.230 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.415 11.079 1.352 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.346 11.853 2.546 1.00 0.00 H new ATOM 561 N SER A 38 -0.506 11.106 1.224 1.00 0.00 N ATOM 562 CA SER A 38 0.640 11.043 2.174 1.00 0.00 C ATOM 563 C SER A 38 1.809 10.321 1.500 1.00 0.00 C ATOM 564 O SER A 38 1.884 10.243 0.290 1.00 0.00 O ATOM 565 CB SER A 38 0.219 10.276 3.429 1.00 0.00 C ATOM 566 OG SER A 38 1.085 10.619 4.503 1.00 0.00 O ATOM 0 H SER A 38 -0.730 10.228 0.756 1.00 0.00 H new ATOM 0 HA SER A 38 0.944 12.052 2.453 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.812 10.517 3.687 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.259 9.203 3.243 1.00 0.00 H new ATOM 0 HG SER A 38 0.816 10.130 5.309 1.00 0.00 H new ATOM 572 N ILE A 39 2.723 9.794 2.266 1.00 0.00 N ATOM 573 CA ILE A 39 3.879 9.082 1.652 1.00 0.00 C ATOM 574 C ILE A 39 4.123 7.761 2.383 1.00 0.00 C ATOM 575 O ILE A 39 4.707 7.726 3.448 1.00 0.00 O ATOM 576 CB ILE A 39 5.132 9.956 1.743 1.00 0.00 C ATOM 577 CG1 ILE A 39 4.760 11.413 1.457 1.00 0.00 C ATOM 578 CG2 ILE A 39 6.159 9.485 0.709 1.00 0.00 C ATOM 579 CD1 ILE A 39 4.318 11.551 -0.001 1.00 0.00 C ATOM 0 H ILE A 39 2.720 9.825 3.286 1.00 0.00 H new ATOM 0 HA ILE A 39 3.656 8.878 0.605 1.00 0.00 H new ATOM 0 HB ILE A 39 5.557 9.876 2.744 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.958 11.732 2.123 1.00 0.00 H new ATOM 0 HG13 ILE A 39 5.614 12.062 1.652 1.00 0.00 H new ATOM 0 HG21 ILE A 39 7.052 10.107 0.773 1.00 0.00 H new ATOM 0 HG22 ILE A 39 6.425 8.447 0.907 1.00 0.00 H new ATOM 0 HG23 ILE A 39 5.732 9.565 -0.291 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.053 12.589 -0.204 1.00 0.00 H new ATOM 0 HD12 ILE A 39 5.133 11.249 -0.658 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.452 10.914 -0.181 1.00 0.00 H new ATOM 591 N CYS A 40 3.688 6.671 1.812 1.00 0.00 N ATOM 592 CA CYS A 40 3.905 5.349 2.466 1.00 0.00 C ATOM 593 C CYS A 40 4.794 4.495 1.563 1.00 0.00 C ATOM 594 O CYS A 40 4.902 4.741 0.379 1.00 0.00 O ATOM 595 CB CYS A 40 2.561 4.645 2.684 1.00 0.00 C ATOM 596 SG CYS A 40 1.451 4.998 1.298 1.00 0.00 S ATOM 0 H CYS A 40 3.192 6.639 0.921 1.00 0.00 H new ATOM 0 HA CYS A 40 4.386 5.492 3.434 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.714 3.570 2.774 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.111 4.982 3.617 1.00 0.00 H new ATOM 601 N SER A 41 5.446 3.501 2.106 1.00 0.00 N ATOM 602 CA SER A 41 6.333 2.662 1.262 1.00 0.00 C ATOM 603 C SER A 41 6.091 1.173 1.559 1.00 0.00 C ATOM 604 O SER A 41 5.064 0.623 1.210 1.00 0.00 O ATOM 605 CB SER A 41 7.789 3.034 1.548 1.00 0.00 C ATOM 606 OG SER A 41 7.967 4.426 1.320 1.00 0.00 O ATOM 0 H SER A 41 5.401 3.238 3.091 1.00 0.00 H new ATOM 0 HA SER A 41 6.115 2.840 0.209 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.045 2.786 2.578 1.00 0.00 H new ATOM 0 HB3 SER A 41 8.457 2.459 0.906 1.00 0.00 H new ATOM 0 HG SER A 41 8.898 4.671 1.503 1.00 0.00 H new ATOM 612 N LEU A 42 7.026 0.512 2.187 1.00 0.00 N ATOM 613 CA LEU A 42 6.845 -0.937 2.478 1.00 0.00 C ATOM 614 C LEU A 42 6.040 -1.123 3.762 1.00 0.00 C ATOM 615 O LEU A 42 4.940 -1.625 3.737 1.00 0.00 O ATOM 616 CB LEU A 42 8.215 -1.596 2.638 1.00 0.00 C ATOM 617 CG LEU A 42 8.725 -2.038 1.266 1.00 0.00 C ATOM 618 CD1 LEU A 42 10.094 -2.704 1.418 1.00 0.00 C ATOM 619 CD2 LEU A 42 7.738 -3.036 0.657 1.00 0.00 C ATOM 0 H LEU A 42 7.906 0.913 2.510 1.00 0.00 H new ATOM 0 HA LEU A 42 6.305 -1.400 1.652 1.00 0.00 H new ATOM 0 HB2 LEU A 42 8.917 -0.897 3.092 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.143 -2.454 3.306 1.00 0.00 H new ATOM 0 HG LEU A 42 8.816 -1.169 0.614 1.00 0.00 H new ATOM 0 HD11 LEU A 42 10.456 -3.019 0.439 1.00 0.00 H new ATOM 0 HD12 LEU A 42 10.797 -1.995 1.854 1.00 0.00 H new ATOM 0 HD13 LEU A 42 10.005 -3.574 2.069 1.00 0.00 H new ATOM 0 HD21 LEU A 42 8.099 -3.353 -0.321 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.649 -3.904 1.310 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.762 -2.562 0.548 1.00 0.00 H new ATOM 631 N TYR A 43 6.589 -0.737 4.882 1.00 0.00 N ATOM 632 CA TYR A 43 5.864 -0.903 6.176 1.00 0.00 C ATOM 633 C TYR A 43 4.363 -0.663 5.982 1.00 0.00 C ATOM 634 O TYR A 43 3.560 -1.565 6.118 1.00 0.00 O ATOM 635 CB TYR A 43 6.407 0.099 7.195 1.00 0.00 C ATOM 636 CG TYR A 43 5.591 0.015 8.462 1.00 0.00 C ATOM 637 CD1 TYR A 43 5.818 -1.025 9.373 1.00 0.00 C ATOM 638 CD2 TYR A 43 4.605 0.975 8.725 1.00 0.00 C ATOM 639 CE1 TYR A 43 5.060 -1.105 10.548 1.00 0.00 C ATOM 640 CE2 TYR A 43 3.846 0.895 9.902 1.00 0.00 C ATOM 641 CZ TYR A 43 4.073 -0.145 10.813 1.00 0.00 C ATOM 642 OH TYR A 43 3.323 -0.225 11.969 1.00 0.00 O ATOM 0 H TYR A 43 7.513 -0.312 4.957 1.00 0.00 H new ATOM 0 HA TYR A 43 6.017 -1.920 6.536 1.00 0.00 H new ATOM 0 HB2 TYR A 43 7.454 -0.114 7.409 1.00 0.00 H new ATOM 0 HB3 TYR A 43 6.364 1.109 6.787 1.00 0.00 H new ATOM 0 HD1 TYR A 43 6.578 -1.765 9.169 1.00 0.00 H new ATOM 0 HD2 TYR A 43 4.429 1.776 8.022 1.00 0.00 H new ATOM 0 HE1 TYR A 43 5.236 -1.906 11.250 1.00 0.00 H new ATOM 0 HE2 TYR A 43 3.087 1.635 10.106 1.00 0.00 H new ATOM 0 HH TYR A 43 2.685 0.519 11.997 1.00 0.00 H new ATOM 652 N GLN A 44 3.980 0.542 5.662 1.00 0.00 N ATOM 653 CA GLN A 44 2.534 0.834 5.464 1.00 0.00 C ATOM 654 C GLN A 44 1.953 -0.122 4.428 1.00 0.00 C ATOM 655 O GLN A 44 0.863 -0.635 4.584 1.00 0.00 O ATOM 656 CB GLN A 44 2.363 2.271 4.972 1.00 0.00 C ATOM 657 CG GLN A 44 2.496 3.233 6.151 1.00 0.00 C ATOM 658 CD GLN A 44 1.114 3.769 6.528 1.00 0.00 C ATOM 659 OE1 GLN A 44 0.356 4.183 5.674 1.00 0.00 O ATOM 660 NE2 GLN A 44 0.754 3.780 7.783 1.00 0.00 N ATOM 0 H GLN A 44 4.606 1.336 5.529 1.00 0.00 H new ATOM 0 HA GLN A 44 2.011 0.706 6.412 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.114 2.500 4.216 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.388 2.391 4.499 1.00 0.00 H new ATOM 0 HG2 GLN A 44 2.945 2.722 7.003 1.00 0.00 H new ATOM 0 HG3 GLN A 44 3.159 4.058 5.889 1.00 0.00 H new ATOM 0 HE21 GLN A 44 1.391 3.432 8.499 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -0.165 4.136 8.047 1.00 0.00 H new ATOM 669 N LEU A 45 2.665 -0.362 3.365 1.00 0.00 N ATOM 670 CA LEU A 45 2.135 -1.281 2.321 1.00 0.00 C ATOM 671 C LEU A 45 2.082 -2.710 2.868 1.00 0.00 C ATOM 672 O LEU A 45 1.110 -3.416 2.696 1.00 0.00 O ATOM 673 CB LEU A 45 3.041 -1.236 1.091 1.00 0.00 C ATOM 674 CG LEU A 45 2.737 0.016 0.267 1.00 0.00 C ATOM 675 CD1 LEU A 45 3.520 -0.040 -1.046 1.00 0.00 C ATOM 676 CD2 LEU A 45 1.238 0.081 -0.035 1.00 0.00 C ATOM 0 H LEU A 45 3.585 0.035 3.174 1.00 0.00 H new ATOM 0 HA LEU A 45 1.130 -0.966 2.042 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.087 -1.235 1.399 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.889 -2.128 0.483 1.00 0.00 H new ATOM 0 HG LEU A 45 3.030 0.902 0.830 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.305 0.851 -1.636 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.588 -0.085 -0.831 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.225 -0.926 -1.608 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.024 0.974 -0.622 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.942 -0.804 -0.598 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.680 0.119 0.900 1.00 0.00 H new ATOM 688 N GLU A 46 3.115 -3.144 3.532 1.00 0.00 N ATOM 689 CA GLU A 46 3.120 -4.527 4.088 1.00 0.00 C ATOM 690 C GLU A 46 2.049 -4.654 5.172 1.00 0.00 C ATOM 691 O GLU A 46 1.779 -5.731 5.666 1.00 0.00 O ATOM 692 CB GLU A 46 4.493 -4.823 4.692 1.00 0.00 C ATOM 693 CG GLU A 46 5.563 -4.708 3.604 1.00 0.00 C ATOM 694 CD GLU A 46 6.788 -5.532 4.001 1.00 0.00 C ATOM 695 OE1 GLU A 46 6.641 -6.730 4.178 1.00 0.00 O ATOM 696 OE2 GLU A 46 7.854 -4.951 4.123 1.00 0.00 O ATOM 0 H GLU A 46 3.959 -2.601 3.715 1.00 0.00 H new ATOM 0 HA GLU A 46 2.908 -5.238 3.290 1.00 0.00 H new ATOM 0 HB2 GLU A 46 4.705 -4.124 5.501 1.00 0.00 H new ATOM 0 HB3 GLU A 46 4.504 -5.824 5.124 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.167 -5.061 2.652 1.00 0.00 H new ATOM 0 HG3 GLU A 46 5.844 -3.664 3.465 1.00 0.00 H new ATOM 703 N ASN A 47 1.440 -3.565 5.553 1.00 0.00 N ATOM 704 CA ASN A 47 0.394 -3.633 6.610 1.00 0.00 C ATOM 705 C ASN A 47 -0.972 -3.927 5.981 1.00 0.00 C ATOM 706 O ASN A 47 -1.983 -3.923 6.656 1.00 0.00 O ATOM 707 CB ASN A 47 0.336 -2.299 7.357 1.00 0.00 C ATOM 708 CG ASN A 47 0.466 -2.555 8.860 1.00 0.00 C ATOM 709 OD1 ASN A 47 -0.484 -2.955 9.505 1.00 0.00 O ATOM 710 ND2 ASN A 47 1.609 -2.337 9.451 1.00 0.00 N ATOM 0 H ASN A 47 1.621 -2.634 5.179 1.00 0.00 H new ATOM 0 HA ASN A 47 0.644 -4.433 7.307 1.00 0.00 H new ATOM 0 HB2 ASN A 47 1.138 -1.644 7.017 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -0.604 -1.790 7.143 1.00 0.00 H new ATOM 0 HD21 ASN A 47 1.705 -2.502 10.453 1.00 0.00 H new ATOM 0 HD22 ASN A 47 2.407 -2.001 8.911 1.00 0.00 H new ATOM 717 N TYR A 48 -1.016 -4.192 4.700 1.00 0.00 N ATOM 718 CA TYR A 48 -2.323 -4.492 4.051 1.00 0.00 C ATOM 719 C TYR A 48 -2.227 -5.830 3.314 1.00 0.00 C ATOM 720 O TYR A 48 -3.174 -6.280 2.700 1.00 0.00 O ATOM 721 CB TYR A 48 -2.671 -3.388 3.047 1.00 0.00 C ATOM 722 CG TYR A 48 -2.251 -2.044 3.595 1.00 0.00 C ATOM 723 CD1 TYR A 48 -2.495 -1.724 4.937 1.00 0.00 C ATOM 724 CD2 TYR A 48 -1.612 -1.117 2.760 1.00 0.00 C ATOM 725 CE1 TYR A 48 -2.100 -0.477 5.443 1.00 0.00 C ATOM 726 CE2 TYR A 48 -1.216 0.128 3.266 1.00 0.00 C ATOM 727 CZ TYR A 48 -1.460 0.448 4.608 1.00 0.00 C ATOM 728 OH TYR A 48 -1.069 1.673 5.109 1.00 0.00 O ATOM 0 H TYR A 48 -0.206 -4.213 4.080 1.00 0.00 H new ATOM 0 HA TYR A 48 -3.099 -4.544 4.814 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.169 -3.576 2.098 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -3.743 -3.390 2.847 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -2.987 -2.437 5.582 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -1.425 -1.363 1.725 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -2.289 -0.230 6.477 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.723 0.841 2.622 1.00 0.00 H new ATOM 0 HH TYR A 48 -0.859 1.585 6.062 1.00 0.00 H new ATOM 738 N CYS A 49 -1.089 -6.471 3.363 1.00 0.00 N ATOM 739 CA CYS A 49 -0.941 -7.774 2.658 1.00 0.00 C ATOM 740 C CYS A 49 -0.265 -8.788 3.586 1.00 0.00 C ATOM 741 O CYS A 49 0.075 -8.484 4.712 1.00 0.00 O ATOM 742 CB CYS A 49 -0.104 -7.568 1.388 1.00 0.00 C ATOM 743 SG CYS A 49 1.661 -7.484 1.795 1.00 0.00 S ATOM 0 H CYS A 49 -0.259 -6.148 3.860 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.922 -8.158 2.379 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.284 -8.386 0.691 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.412 -6.650 0.888 1.00 0.00 H new ATOM 748 N ASN A 50 -0.069 -9.991 3.120 1.00 0.00 N ATOM 749 CA ASN A 50 0.585 -11.022 3.973 1.00 0.00 C ATOM 750 C ASN A 50 1.323 -12.028 3.086 1.00 0.00 C ATOM 751 O ASN A 50 2.069 -12.829 3.626 1.00 0.00 O ATOM 752 CB ASN A 50 -0.477 -11.752 4.796 1.00 0.00 C ATOM 753 CG ASN A 50 -1.524 -12.354 3.859 1.00 0.00 C ATOM 754 OD1 ASN A 50 -2.375 -11.652 3.348 1.00 0.00 O ATOM 755 ND2 ASN A 50 -1.497 -13.633 3.606 1.00 0.00 N ATOM 756 OXT ASN A 50 1.131 -11.981 1.882 1.00 0.00 O ATOM 0 H ASN A 50 -0.333 -10.304 2.186 1.00 0.00 H new ATOM 0 HA ASN A 50 1.296 -10.539 4.643 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.013 -12.537 5.393 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.951 -11.061 5.492 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -2.189 -14.044 2.980 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -0.783 -14.223 4.034 1.00 0.00 H new