USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 243 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 1 SER N :NH3+ 147:sc= 0.0662 (180deg=0.000853) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0444 USER MOD Single : A 3 ASN : amide:sc= -1.25 K(o=-1.2,f=-9.4!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 17 ASN : amide:sc= -0.885 K(o=-0.89,f=-4!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -14.814 12.652 -1.827 1.00 10.00 N ATOM 2 CA SER A 1 -15.575 11.440 -1.395 1.00 10.00 C ATOM 3 C SER A 1 -14.623 10.396 -0.801 1.00 10.00 C ATOM 4 O SER A 1 -13.600 10.082 -1.378 1.00 10.00 O ATOM 5 CB SER A 1 -16.234 10.902 -2.667 1.00 10.00 C ATOM 6 OG SER A 1 -17.082 11.904 -3.217 1.00 10.00 O ATOM 0 H1 SER A 1 -15.271 13.069 -2.663 1.00 10.00 H new ATOM 0 H2 SER A 1 -14.803 13.349 -1.055 1.00 10.00 H new ATOM 0 H3 SER A 1 -13.838 12.383 -2.064 1.00 10.00 H new ATOM 0 HA SER A 1 -16.310 11.673 -0.625 1.00 10.00 H new ATOM 0 HB2 SER A 1 -15.472 10.616 -3.392 1.00 10.00 H new ATOM 0 HB3 SER A 1 -16.811 10.005 -2.440 1.00 10.00 H new ATOM 0 HG SER A 1 -17.504 11.563 -4.033 1.00 10.00 H new ATOM 14 N GLY A 2 -14.956 9.856 0.347 1.00 10.00 N ATOM 15 CA GLY A 2 -14.075 8.830 0.982 1.00 10.00 C ATOM 16 C GLY A 2 -14.919 7.903 1.862 1.00 10.00 C ATOM 17 O GLY A 2 -14.815 7.920 3.073 1.00 10.00 O ATOM 0 H GLY A 2 -15.801 10.083 0.871 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -13.562 8.251 0.214 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -13.306 9.317 1.582 1.00 10.00 H new ATOM 21 N ASN A 3 -15.753 7.094 1.259 1.00 10.00 N ATOM 22 CA ASN A 3 -16.613 6.160 2.055 1.00 10.00 C ATOM 23 C ASN A 3 -16.043 4.727 1.998 1.00 10.00 C ATOM 24 O ASN A 3 -14.900 4.508 2.352 1.00 10.00 O ATOM 25 CB ASN A 3 -18.017 6.258 1.421 1.00 10.00 C ATOM 26 CG ASN A 3 -17.963 6.010 -0.098 1.00 10.00 C ATOM 27 OD1 ASN A 3 -16.958 5.579 -0.629 1.00 10.00 O ATOM 28 ND2 ASN A 3 -19.016 6.266 -0.821 1.00 10.00 N ATOM 0 H ASN A 3 -15.877 7.038 0.248 1.00 10.00 H new ATOM 0 HA ASN A 3 -16.649 6.421 3.113 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -18.681 5.530 1.887 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -18.439 7.244 1.616 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -18.995 6.105 -1.828 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -19.862 6.628 -0.380 1.00 10.00 H new ATOM 35 N TYR A 4 -16.820 3.753 1.565 1.00 10.00 N ATOM 36 CA TYR A 4 -16.311 2.344 1.494 1.00 10.00 C ATOM 37 C TYR A 4 -14.985 2.277 0.717 1.00 10.00 C ATOM 38 O TYR A 4 -14.133 1.461 1.008 1.00 10.00 O ATOM 39 CB TYR A 4 -17.408 1.563 0.759 1.00 10.00 C ATOM 40 CG TYR A 4 -17.116 0.078 0.811 1.00 10.00 C ATOM 41 CD1 TYR A 4 -16.649 -0.510 1.995 1.00 10.00 C ATOM 42 CD2 TYR A 4 -17.316 -0.712 -0.328 1.00 10.00 C ATOM 43 CE1 TYR A 4 -16.383 -1.883 2.037 1.00 10.00 C ATOM 44 CE2 TYR A 4 -17.050 -2.085 -0.284 1.00 10.00 C ATOM 45 CZ TYR A 4 -16.584 -2.671 0.898 1.00 10.00 C ATOM 46 OH TYR A 4 -16.322 -4.024 0.940 1.00 10.00 O ATOM 0 H TYR A 4 -17.785 3.877 1.258 1.00 10.00 H new ATOM 0 HA TYR A 4 -16.108 1.935 2.484 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -18.377 1.767 1.214 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -17.467 1.893 -0.278 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -16.495 0.097 2.875 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -17.676 -0.261 -1.241 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -16.022 -2.335 2.949 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -17.205 -2.693 -1.163 1.00 10.00 H new ATOM 0 HH TYR A 4 -16.516 -4.422 0.066 1.00 10.00 H new ATOM 56 N VAL A 5 -14.806 3.133 -0.264 1.00 10.00 N ATOM 57 CA VAL A 5 -13.529 3.122 -1.052 1.00 10.00 C ATOM 58 C VAL A 5 -12.329 3.369 -0.124 1.00 10.00 C ATOM 59 O VAL A 5 -11.277 2.786 -0.303 1.00 10.00 O ATOM 60 CB VAL A 5 -13.659 4.251 -2.092 1.00 10.00 C ATOM 61 CG1 VAL A 5 -14.892 4.011 -2.969 1.00 10.00 C ATOM 62 CG2 VAL A 5 -13.793 5.608 -1.390 1.00 10.00 C ATOM 0 H VAL A 5 -15.486 3.836 -0.552 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.364 2.160 -1.537 1.00 10.00 H new ATOM 0 HB VAL A 5 -12.763 4.256 -2.713 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -14.978 4.813 -3.702 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -14.791 3.056 -3.485 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -15.785 3.993 -2.344 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -13.884 6.397 -2.137 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -14.680 5.604 -0.757 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -12.910 5.789 -0.777 1.00 10.00 H new ATOM 72 N LEU A 6 -12.483 4.213 0.875 1.00 10.00 N ATOM 73 CA LEU A 6 -11.354 4.476 1.821 1.00 10.00 C ATOM 74 C LEU A 6 -10.976 3.176 2.534 1.00 10.00 C ATOM 75 O LEU A 6 -9.812 2.847 2.669 1.00 10.00 O ATOM 76 CB LEU A 6 -11.885 5.509 2.822 1.00 10.00 C ATOM 77 CG LEU A 6 -10.787 6.528 3.144 1.00 10.00 C ATOM 78 CD1 LEU A 6 -11.425 7.837 3.612 1.00 10.00 C ATOM 79 CD2 LEU A 6 -9.884 5.977 4.251 1.00 10.00 C ATOM 0 H LEU A 6 -13.341 4.728 1.072 1.00 10.00 H new ATOM 0 HA LEU A 6 -10.462 4.843 1.313 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -12.756 6.017 2.408 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -12.211 5.011 3.735 1.00 10.00 H new ATOM 0 HG LEU A 6 -10.193 6.713 2.249 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -10.643 8.561 3.841 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -12.066 8.232 2.824 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -12.021 7.652 4.506 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -9.103 6.703 4.479 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -10.478 5.790 5.146 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -9.427 5.045 3.918 1.00 10.00 H new ATOM 91 N ASP A 7 -11.957 2.420 2.963 1.00 10.00 N ATOM 92 CA ASP A 7 -11.664 1.120 3.638 1.00 10.00 C ATOM 93 C ASP A 7 -11.009 0.166 2.634 1.00 10.00 C ATOM 94 O ASP A 7 -10.186 -0.646 2.993 1.00 10.00 O ATOM 95 CB ASP A 7 -13.026 0.575 4.086 1.00 10.00 C ATOM 96 CG ASP A 7 -13.018 0.357 5.602 1.00 10.00 C ATOM 97 OD1 ASP A 7 -12.397 -0.598 6.039 1.00 10.00 O ATOM 98 OD2 ASP A 7 -13.634 1.148 6.297 1.00 10.00 O ATOM 0 H ASP A 7 -12.947 2.648 2.874 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.984 1.232 4.482 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.817 1.274 3.813 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -13.240 -0.363 3.574 1.00 10.00 H new ATOM 103 N LEU A 8 -11.372 0.275 1.376 1.00 10.00 N ATOM 104 CA LEU A 8 -10.777 -0.610 0.325 1.00 10.00 C ATOM 105 C LEU A 8 -9.358 -0.151 -0.031 1.00 10.00 C ATOM 106 O LEU A 8 -8.511 -0.959 -0.365 1.00 10.00 O ATOM 107 CB LEU A 8 -11.705 -0.474 -0.885 1.00 10.00 C ATOM 108 CG LEU A 8 -12.299 -1.843 -1.218 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.754 -1.897 -0.753 1.00 10.00 C ATOM 110 CD2 LEU A 8 -12.236 -2.073 -2.732 1.00 10.00 C ATOM 0 H LEU A 8 -12.060 0.945 1.032 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.695 -1.643 0.663 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.501 0.239 -0.670 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -11.152 -0.086 -1.741 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.728 -2.619 -0.709 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -14.176 -2.873 -0.991 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.798 -1.735 0.324 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.327 -1.121 -1.260 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.659 -3.049 -2.970 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.806 -1.296 -3.242 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -11.198 -2.038 -3.063 1.00 10.00 H new ATOM 122 N ILE A 9 -9.089 1.135 0.046 1.00 10.00 N ATOM 123 CA ILE A 9 -7.711 1.645 -0.275 1.00 10.00 C ATOM 124 C ILE A 9 -6.662 0.842 0.509 1.00 10.00 C ATOM 125 O ILE A 9 -5.537 0.693 0.078 1.00 10.00 O ATOM 126 CB ILE A 9 -7.714 3.120 0.155 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.446 3.960 -0.903 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.276 3.632 0.312 1.00 10.00 C ATOM 129 CD1 ILE A 9 -7.580 4.103 -2.162 1.00 10.00 C ATOM 0 H ILE A 9 -9.762 1.852 0.317 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.463 1.542 -1.331 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.226 3.208 1.113 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -9.395 3.489 -1.158 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -8.677 4.945 -0.499 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.294 4.678 0.617 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -5.760 3.042 1.070 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -5.751 3.540 -0.639 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -8.111 4.700 -2.903 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -6.642 4.595 -1.904 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -7.371 3.116 -2.574 1.00 10.00 H new ATOM 141 N TYR A 10 -7.039 0.307 1.646 1.00 10.00 N ATOM 142 CA TYR A 10 -6.084 -0.516 2.457 1.00 10.00 C ATOM 143 C TYR A 10 -5.520 -1.659 1.593 1.00 10.00 C ATOM 144 O TYR A 10 -4.350 -1.987 1.669 1.00 10.00 O ATOM 145 CB TYR A 10 -6.922 -1.037 3.648 1.00 10.00 C ATOM 146 CG TYR A 10 -7.250 -2.515 3.508 1.00 10.00 C ATOM 147 CD1 TYR A 10 -8.376 -2.924 2.779 1.00 10.00 C ATOM 148 CD2 TYR A 10 -6.435 -3.472 4.125 1.00 10.00 C ATOM 149 CE1 TYR A 10 -8.683 -4.285 2.666 1.00 10.00 C ATOM 150 CE2 TYR A 10 -6.745 -4.833 4.014 1.00 10.00 C ATOM 151 CZ TYR A 10 -7.868 -5.240 3.285 1.00 10.00 C ATOM 152 OH TYR A 10 -8.176 -6.583 3.179 1.00 10.00 O ATOM 0 H TYR A 10 -7.971 0.405 2.049 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.220 0.047 2.810 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -6.374 -0.873 4.576 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.847 -0.465 3.718 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -9.007 -2.188 2.304 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -5.567 -3.160 4.687 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -9.549 -4.598 2.101 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -6.116 -5.570 4.492 1.00 10.00 H new ATOM 0 HH TYR A 10 -7.509 -7.111 3.665 1.00 10.00 H new ATOM 162 N SER A 11 -6.343 -2.245 0.754 1.00 10.00 N ATOM 163 CA SER A 11 -5.865 -3.343 -0.140 1.00 10.00 C ATOM 164 C SER A 11 -5.078 -2.739 -1.311 1.00 10.00 C ATOM 165 O SER A 11 -4.165 -3.346 -1.836 1.00 10.00 O ATOM 166 CB SER A 11 -7.133 -4.040 -0.643 1.00 10.00 C ATOM 167 OG SER A 11 -6.776 -5.251 -1.303 1.00 10.00 O ATOM 0 H SER A 11 -7.329 -2.007 0.652 1.00 10.00 H new ATOM 0 HA SER A 11 -5.205 -4.043 0.373 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.801 -4.251 0.192 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.674 -3.386 -1.327 1.00 10.00 H new ATOM 0 HG SER A 11 -7.586 -5.699 -1.624 1.00 10.00 H new ATOM 173 N LEU A 12 -5.418 -1.538 -1.707 1.00 10.00 N ATOM 174 CA LEU A 12 -4.683 -0.872 -2.823 1.00 10.00 C ATOM 175 C LEU A 12 -3.322 -0.375 -2.321 1.00 10.00 C ATOM 176 O LEU A 12 -2.367 -0.288 -3.068 1.00 10.00 O ATOM 177 CB LEU A 12 -5.567 0.313 -3.239 1.00 10.00 C ATOM 178 CG LEU A 12 -6.250 0.014 -4.577 1.00 10.00 C ATOM 179 CD1 LEU A 12 -7.102 1.216 -4.993 1.00 10.00 C ATOM 180 CD2 LEU A 12 -5.191 -0.253 -5.652 1.00 10.00 C ATOM 0 H LEU A 12 -6.177 -0.989 -1.303 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.496 -1.547 -3.658 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.318 0.503 -2.473 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -4.962 1.216 -3.324 1.00 10.00 H new ATOM 0 HG LEU A 12 -6.884 -0.866 -4.468 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -7.589 1.005 -5.945 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -7.859 1.406 -4.232 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -6.465 2.094 -5.098 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -5.682 -0.465 -6.602 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -4.554 0.625 -5.761 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -4.583 -1.109 -5.359 1.00 10.00 H new ATOM 192 N HIS A 13 -3.236 -0.048 -1.055 1.00 10.00 N ATOM 193 CA HIS A 13 -1.950 0.450 -0.481 1.00 10.00 C ATOM 194 C HIS A 13 -0.991 -0.710 -0.187 1.00 10.00 C ATOM 195 O HIS A 13 0.207 -0.576 -0.352 1.00 10.00 O ATOM 196 CB HIS A 13 -2.337 1.164 0.818 1.00 10.00 C ATOM 197 CG HIS A 13 -1.332 2.245 1.107 1.00 10.00 C ATOM 198 ND1 HIS A 13 -0.194 2.013 1.864 1.00 10.00 N ATOM 199 CD2 HIS A 13 -1.277 3.568 0.745 1.00 10.00 C ATOM 200 CE1 HIS A 13 0.490 3.169 1.933 1.00 10.00 C ATOM 201 NE2 HIS A 13 -0.126 4.150 1.267 1.00 10.00 N ATOM 0 H HIS A 13 -4.008 -0.106 -0.391 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.432 1.111 -1.176 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.335 1.593 0.728 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.370 0.452 1.642 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -2.015 4.080 0.146 1.00 10.00 H new ATOM 0 HE1 HIS A 13 1.424 3.290 2.462 1.00 10.00 H new ATOM 0 HE2 HIS A 13 0.181 5.117 1.164 1.00 10.00 H new ATOM 209 N LYS A 14 -1.496 -1.845 0.247 1.00 10.00 N ATOM 210 CA LYS A 14 -0.584 -2.998 0.545 1.00 10.00 C ATOM 211 C LYS A 14 0.187 -3.409 -0.719 1.00 10.00 C ATOM 212 O LYS A 14 1.299 -3.899 -0.641 1.00 10.00 O ATOM 213 CB LYS A 14 -1.486 -4.137 1.054 1.00 10.00 C ATOM 214 CG LYS A 14 -2.340 -4.700 -0.088 1.00 10.00 C ATOM 215 CD LYS A 14 -1.727 -6.011 -0.592 1.00 10.00 C ATOM 216 CE LYS A 14 -2.847 -6.998 -0.947 1.00 10.00 C ATOM 217 NZ LYS A 14 -2.791 -8.052 0.106 1.00 10.00 N ATOM 0 H LYS A 14 -2.488 -2.021 0.406 1.00 10.00 H new ATOM 0 HA LYS A 14 0.166 -2.740 1.293 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -0.873 -4.930 1.482 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -2.132 -3.768 1.851 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -3.359 -4.873 0.258 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -2.398 -3.978 -0.902 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -1.105 -5.821 -1.467 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -1.079 -6.439 0.173 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -3.818 -6.504 -0.957 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -2.696 -7.424 -1.939 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -3.530 -8.762 -0.073 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -1.858 -8.511 0.088 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -2.946 -7.619 1.039 1.00 10.00 H new ATOM 231 N GLN A 15 -0.384 -3.186 -1.878 1.00 10.00 N ATOM 232 CA GLN A 15 0.327 -3.536 -3.146 1.00 10.00 C ATOM 233 C GLN A 15 1.476 -2.550 -3.360 1.00 10.00 C ATOM 234 O GLN A 15 2.585 -2.933 -3.680 1.00 10.00 O ATOM 235 CB GLN A 15 -0.720 -3.408 -4.255 1.00 10.00 C ATOM 236 CG GLN A 15 -0.493 -4.505 -5.300 1.00 10.00 C ATOM 237 CD GLN A 15 -1.513 -4.361 -6.435 1.00 10.00 C ATOM 238 OE1 GLN A 15 -2.630 -3.936 -6.215 1.00 10.00 O ATOM 239 NE2 GLN A 15 -1.174 -4.704 -7.647 1.00 10.00 N ATOM 0 H GLN A 15 -1.311 -2.777 -2.000 1.00 10.00 H new ATOM 0 HA GLN A 15 0.752 -4.539 -3.129 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -1.722 -3.493 -3.835 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -0.652 -2.426 -4.723 1.00 10.00 H new ATOM 0 HG2 GLN A 15 0.519 -4.437 -5.698 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -0.588 -5.487 -4.836 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -0.237 -5.061 -7.833 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -1.846 -4.615 -8.409 1.00 10.00 H new ATOM 248 N ILE A 16 1.216 -1.284 -3.152 1.00 10.00 N ATOM 249 CA ILE A 16 2.288 -0.253 -3.301 1.00 10.00 C ATOM 250 C ILE A 16 3.370 -0.496 -2.243 1.00 10.00 C ATOM 251 O ILE A 16 4.547 -0.315 -2.490 1.00 10.00 O ATOM 252 CB ILE A 16 1.588 1.094 -3.069 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.643 1.389 -4.238 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.627 2.215 -2.962 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.568 2.178 -3.734 1.00 10.00 C ATOM 0 H ILE A 16 0.302 -0.918 -2.884 1.00 10.00 H new ATOM 0 HA ILE A 16 2.772 -0.283 -4.277 1.00 10.00 H new ATOM 0 HB ILE A 16 1.019 1.042 -2.140 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.166 1.958 -5.007 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.316 0.457 -4.699 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.120 3.166 -2.798 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.297 2.012 -2.127 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.204 2.266 -3.886 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.239 2.387 -4.567 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -1.096 1.593 -2.981 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.233 3.117 -3.294 1.00 10.00 H new ATOM 267 N ASN A 17 2.967 -0.922 -1.071 1.00 10.00 N ATOM 268 CA ASN A 17 3.947 -1.205 0.027 1.00 10.00 C ATOM 269 C ASN A 17 4.896 -2.336 -0.390 1.00 10.00 C ATOM 270 O ASN A 17 6.066 -2.321 -0.061 1.00 10.00 O ATOM 271 CB ASN A 17 3.092 -1.640 1.224 1.00 10.00 C ATOM 272 CG ASN A 17 3.447 -0.802 2.460 1.00 10.00 C ATOM 273 OD1 ASN A 17 3.984 0.281 2.346 1.00 10.00 O ATOM 274 ND2 ASN A 17 3.164 -1.264 3.649 1.00 10.00 N ATOM 0 H ASN A 17 1.991 -1.088 -0.825 1.00 10.00 H new ATOM 0 HA ASN A 17 4.565 -0.338 0.261 1.00 10.00 H new ATOM 0 HB2 ASN A 17 2.035 -1.522 0.987 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.256 -2.697 1.433 1.00 10.00 H new ATOM 0 HD21 ASN A 17 3.394 -0.715 4.477 1.00 10.00 H new ATOM 0 HD22 ASN A 17 2.713 -2.173 3.749 1.00 10.00 H new ATOM 281 N ARG A 18 4.394 -3.314 -1.113 1.00 10.00 N ATOM 282 CA ARG A 18 5.263 -4.452 -1.562 1.00 10.00 C ATOM 283 C ARG A 18 6.488 -3.916 -2.312 1.00 10.00 C ATOM 284 O ARG A 18 7.605 -4.323 -2.059 1.00 10.00 O ATOM 285 CB ARG A 18 4.387 -5.288 -2.500 1.00 10.00 C ATOM 286 CG ARG A 18 3.294 -5.996 -1.696 1.00 10.00 C ATOM 287 CD ARG A 18 3.606 -7.493 -1.615 1.00 10.00 C ATOM 288 NE ARG A 18 2.362 -8.116 -1.083 1.00 10.00 N ATOM 289 CZ ARG A 18 1.538 -8.725 -1.895 1.00 10.00 C ATOM 290 NH1 ARG A 18 0.582 -8.051 -2.481 1.00 10.00 N ATOM 291 NH2 ARG A 18 1.674 -10.006 -2.122 1.00 10.00 N ATOM 0 H ARG A 18 3.420 -3.372 -1.411 1.00 10.00 H new ATOM 0 HA ARG A 18 5.632 -5.041 -0.722 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.936 -4.648 -3.258 1.00 10.00 H new ATOM 0 HB3 ARG A 18 4.998 -6.022 -3.025 1.00 10.00 H new ATOM 0 HG2 ARG A 18 3.233 -5.572 -0.694 1.00 10.00 H new ATOM 0 HG3 ARG A 18 2.323 -5.841 -2.167 1.00 10.00 H new ATOM 0 HD2 ARG A 18 3.862 -7.897 -2.595 1.00 10.00 H new ATOM 0 HD3 ARG A 18 4.455 -7.685 -0.959 1.00 10.00 H new ATOM 0 HE ARG A 18 2.153 -8.068 -0.086 1.00 10.00 H new ATOM 0 HH11 ARG A 18 0.480 -7.052 -2.304 1.00 10.00 H new ATOM 0 HH12 ARG A 18 -0.062 -8.525 -3.115 1.00 10.00 H new ATOM 0 HH21 ARG A 18 2.422 -10.528 -1.666 1.00 10.00 H new ATOM 0 HH22 ARG A 18 1.032 -10.483 -2.755 1.00 10.00 H new ATOM 305 N GLY A 19 6.285 -2.995 -3.221 1.00 10.00 N ATOM 306 CA GLY A 19 7.435 -2.414 -3.975 1.00 10.00 C ATOM 307 C GLY A 19 8.103 -1.336 -3.115 1.00 10.00 C ATOM 308 O GLY A 19 9.307 -1.160 -3.150 1.00 10.00 O ATOM 0 H GLY A 19 5.370 -2.621 -3.473 1.00 10.00 H new ATOM 0 HA2 GLY A 19 8.154 -3.194 -4.225 1.00 10.00 H new ATOM 0 HA3 GLY A 19 7.090 -1.985 -4.916 1.00 10.00 H new ATOM 312 N LEU A 20 7.325 -0.618 -2.338 1.00 10.00 N ATOM 313 CA LEU A 20 7.893 0.453 -1.461 1.00 10.00 C ATOM 314 C LEU A 20 8.903 -0.140 -0.471 1.00 10.00 C ATOM 315 O LEU A 20 9.971 0.404 -0.264 1.00 10.00 O ATOM 316 CB LEU A 20 6.683 1.038 -0.721 1.00 10.00 C ATOM 317 CG LEU A 20 7.127 2.177 0.201 1.00 10.00 C ATOM 318 CD1 LEU A 20 7.647 3.348 -0.637 1.00 10.00 C ATOM 319 CD2 LEU A 20 5.935 2.644 1.040 1.00 10.00 C ATOM 0 H LEU A 20 6.313 -0.730 -2.275 1.00 10.00 H new ATOM 0 HA LEU A 20 8.429 1.212 -2.031 1.00 10.00 H new ATOM 0 HB2 LEU A 20 5.951 1.407 -1.440 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.192 0.259 -0.138 1.00 10.00 H new ATOM 0 HG LEU A 20 7.922 1.821 0.857 1.00 10.00 H new ATOM 0 HD11 LEU A 20 7.962 4.156 0.023 1.00 10.00 H new ATOM 0 HD12 LEU A 20 8.495 3.018 -1.237 1.00 10.00 H new ATOM 0 HD13 LEU A 20 6.855 3.705 -1.295 1.00 10.00 H new ATOM 0 HD21 LEU A 20 6.248 3.455 1.697 1.00 10.00 H new ATOM 0 HD22 LEU A 20 5.142 2.997 0.381 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.565 1.813 1.640 1.00 10.00 H new ATOM 331 N LYS A 21 8.572 -1.252 0.137 1.00 10.00 N ATOM 332 CA LYS A 21 9.515 -1.882 1.114 1.00 10.00 C ATOM 333 C LYS A 21 10.763 -2.403 0.388 1.00 10.00 C ATOM 334 O LYS A 21 11.846 -2.398 0.934 1.00 10.00 O ATOM 335 CB LYS A 21 8.729 -3.021 1.786 1.00 10.00 C ATOM 336 CG LYS A 21 8.603 -4.221 0.841 1.00 10.00 C ATOM 337 CD LYS A 21 7.374 -5.052 1.222 1.00 10.00 C ATOM 338 CE LYS A 21 7.700 -5.944 2.427 1.00 10.00 C ATOM 339 NZ LYS A 21 6.774 -5.500 3.510 1.00 10.00 N ATOM 0 H LYS A 21 7.692 -1.750 0.000 1.00 10.00 H new ATOM 0 HA LYS A 21 9.869 -1.170 1.859 1.00 10.00 H new ATOM 0 HB2 LYS A 21 9.232 -3.325 2.704 1.00 10.00 H new ATOM 0 HB3 LYS A 21 7.737 -2.668 2.069 1.00 10.00 H new ATOM 0 HG2 LYS A 21 8.516 -3.877 -0.190 1.00 10.00 H new ATOM 0 HG3 LYS A 21 9.501 -4.836 0.897 1.00 10.00 H new ATOM 0 HD2 LYS A 21 6.539 -4.394 1.461 1.00 10.00 H new ATOM 0 HD3 LYS A 21 7.063 -5.667 0.377 1.00 10.00 H new ATOM 0 HE2 LYS A 21 7.550 -6.997 2.189 1.00 10.00 H new ATOM 0 HE3 LYS A 21 8.741 -5.831 2.729 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 6.942 -6.068 4.365 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 6.944 -4.496 3.722 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 5.790 -5.626 3.198 1.00 10.00 H new ATOM 353 N LYS A 22 10.624 -2.827 -0.842 1.00 10.00 N ATOM 354 CA LYS A 22 11.815 -3.322 -1.603 1.00 10.00 C ATOM 355 C LYS A 22 12.801 -2.167 -1.819 1.00 10.00 C ATOM 356 O LYS A 22 13.999 -2.365 -1.884 1.00 10.00 O ATOM 357 CB LYS A 22 11.259 -3.828 -2.941 1.00 10.00 C ATOM 358 CG LYS A 22 12.405 -4.317 -3.834 1.00 10.00 C ATOM 359 CD LYS A 22 12.765 -3.229 -4.854 1.00 10.00 C ATOM 360 CE LYS A 22 13.021 -3.866 -6.227 1.00 10.00 C ATOM 361 NZ LYS A 22 11.684 -3.936 -6.888 1.00 10.00 N ATOM 0 H LYS A 22 9.741 -2.853 -1.353 1.00 10.00 H new ATOM 0 HA LYS A 22 12.353 -4.110 -1.076 1.00 10.00 H new ATOM 0 HB2 LYS A 22 10.551 -4.639 -2.767 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.712 -3.029 -3.442 1.00 10.00 H new ATOM 0 HG2 LYS A 22 13.275 -4.560 -3.225 1.00 10.00 H new ATOM 0 HG3 LYS A 22 12.112 -5.231 -4.351 1.00 10.00 H new ATOM 0 HD2 LYS A 22 11.955 -2.503 -4.925 1.00 10.00 H new ATOM 0 HD3 LYS A 22 13.651 -2.687 -4.524 1.00 10.00 H new ATOM 0 HE2 LYS A 22 13.718 -3.268 -6.814 1.00 10.00 H new ATOM 0 HE3 LYS A 22 13.461 -4.858 -6.124 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 11.785 -4.362 -7.832 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 11.042 -4.518 -6.313 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 11.292 -2.977 -6.981 1.00 10.00 H new ATOM 375 N ILE A 23 12.300 -0.962 -1.907 1.00 10.00 N ATOM 376 CA ILE A 23 13.198 0.221 -2.090 1.00 10.00 C ATOM 377 C ILE A 23 13.857 0.579 -0.749 1.00 10.00 C ATOM 378 O ILE A 23 14.938 1.131 -0.706 1.00 10.00 O ATOM 379 CB ILE A 23 12.280 1.353 -2.574 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.729 1.007 -3.961 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.068 2.665 -2.656 1.00 10.00 C ATOM 382 CD1 ILE A 23 10.398 1.730 -4.176 1.00 10.00 C ATOM 0 H ILE A 23 11.305 -0.744 -1.860 1.00 10.00 H new ATOM 0 HA ILE A 23 14.002 0.033 -2.801 1.00 10.00 H new ATOM 0 HB ILE A 23 11.457 1.470 -1.869 1.00 10.00 H new ATOM 0 HG12 ILE A 23 12.443 1.300 -4.731 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.588 -0.070 -4.050 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.411 3.463 -3.000 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.459 2.917 -1.670 1.00 10.00 H new ATOM 0 HG23 ILE A 23 13.895 2.549 -3.356 1.00 10.00 H new ATOM 0 HD11 ILE A 23 10.006 1.484 -5.163 1.00 10.00 H new ATOM 0 HD12 ILE A 23 9.686 1.415 -3.413 1.00 10.00 H new ATOM 0 HD13 ILE A 23 10.553 2.807 -4.105 1.00 10.00 H new ATOM 394 N VAL A 24 13.216 0.250 0.343 1.00 10.00 N ATOM 395 CA VAL A 24 13.801 0.546 1.686 1.00 10.00 C ATOM 396 C VAL A 24 14.628 -0.654 2.172 1.00 10.00 C ATOM 397 O VAL A 24 15.514 -0.516 2.992 1.00 10.00 O ATOM 398 CB VAL A 24 12.599 0.787 2.609 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.091 1.109 4.023 1.00 10.00 C ATOM 400 CG2 VAL A 24 11.770 1.964 2.083 1.00 10.00 C ATOM 0 H VAL A 24 12.308 -0.213 0.362 1.00 10.00 H new ATOM 0 HA VAL A 24 14.468 1.408 1.666 1.00 10.00 H new ATOM 0 HB VAL A 24 11.982 -0.111 2.632 1.00 10.00 H new ATOM 0 HG11 VAL A 24 12.235 1.280 4.676 1.00 10.00 H new ATOM 0 HG12 VAL A 24 13.677 0.272 4.404 1.00 10.00 H new ATOM 0 HG13 VAL A 24 13.712 2.005 3.997 1.00 10.00 H new ATOM 0 HG21 VAL A 24 10.918 2.132 2.741 1.00 10.00 H new ATOM 0 HG22 VAL A 24 12.389 2.861 2.055 1.00 10.00 H new ATOM 0 HG23 VAL A 24 11.413 1.738 1.078 1.00 10.00 H new ATOM 410 N LEU A 25 14.337 -1.828 1.671 1.00 10.00 N ATOM 411 CA LEU A 25 15.094 -3.046 2.092 1.00 10.00 C ATOM 412 C LEU A 25 16.215 -3.344 1.093 1.00 10.00 C ATOM 413 O LEU A 25 17.344 -3.593 1.470 1.00 10.00 O ATOM 414 CB LEU A 25 14.066 -4.184 2.079 1.00 10.00 C ATOM 415 CG LEU A 25 12.993 -3.931 3.141 1.00 10.00 C ATOM 416 CD1 LEU A 25 11.958 -5.057 3.101 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.638 -3.880 4.530 1.00 10.00 C ATOM 0 H LEU A 25 13.602 -1.996 0.984 1.00 10.00 H new ATOM 0 HA LEU A 25 15.556 -2.920 3.071 1.00 10.00 H new ATOM 0 HB2 LEU A 25 13.605 -4.257 1.094 1.00 10.00 H new ATOM 0 HB3 LEU A 25 14.562 -5.136 2.270 1.00 10.00 H new ATOM 0 HG LEU A 25 12.504 -2.978 2.936 1.00 10.00 H new ATOM 0 HD11 LEU A 25 11.194 -4.876 3.857 1.00 10.00 H new ATOM 0 HD12 LEU A 25 11.493 -5.089 2.116 1.00 10.00 H new ATOM 0 HD13 LEU A 25 12.449 -6.009 3.301 1.00 10.00 H new ATOM 0 HD21 LEU A 25 12.869 -3.700 5.282 1.00 10.00 H new ATOM 0 HD22 LEU A 25 14.132 -4.829 4.737 1.00 10.00 H new ATOM 0 HD23 LEU A 25 14.372 -3.075 4.561 1.00 10.00 H new ATOM 429 N GLY A 26 15.906 -3.326 -0.178 1.00 10.00 N ATOM 430 CA GLY A 26 16.943 -3.618 -1.212 1.00 10.00 C ATOM 431 C GLY A 26 17.501 -2.315 -1.801 1.00 10.00 C ATOM 432 O GLY A 26 18.597 -2.295 -2.326 1.00 10.00 O ATOM 0 H GLY A 26 14.977 -3.121 -0.545 1.00 10.00 H new ATOM 0 HA2 GLY A 26 17.752 -4.199 -0.769 1.00 10.00 H new ATOM 0 HA3 GLY A 26 16.511 -4.227 -2.006 1.00 10.00 H new ATOM 436 N TRP A 27 16.755 -1.232 -1.729 1.00 10.00 N ATOM 437 CA TRP A 27 17.238 0.070 -2.298 1.00 10.00 C ATOM 438 C TRP A 27 17.586 -0.095 -3.786 1.00 10.00 C ATOM 439 O TRP A 27 18.626 0.338 -4.245 1.00 10.00 O ATOM 440 CB TRP A 27 18.480 0.441 -1.475 1.00 10.00 C ATOM 441 CG TRP A 27 18.161 1.599 -0.584 1.00 10.00 C ATOM 442 CD1 TRP A 27 17.908 2.858 -1.007 1.00 10.00 C ATOM 443 CD2 TRP A 27 18.056 1.626 0.869 1.00 10.00 C ATOM 444 NE1 TRP A 27 17.652 3.656 0.093 1.00 10.00 N ATOM 445 CE2 TRP A 27 17.732 2.943 1.272 1.00 10.00 C ATOM 446 CE3 TRP A 27 18.208 0.646 1.866 1.00 10.00 C ATOM 447 CZ2 TRP A 27 17.564 3.276 2.616 1.00 10.00 C ATOM 448 CZ3 TRP A 27 18.041 0.978 3.221 1.00 10.00 C ATOM 449 CH2 TRP A 27 17.719 2.291 3.594 1.00 10.00 C ATOM 0 H TRP A 27 15.831 -1.196 -1.299 1.00 10.00 H new ATOM 0 HA TRP A 27 16.479 0.850 -2.242 1.00 10.00 H new ATOM 0 HB2 TRP A 27 18.802 -0.412 -0.878 1.00 10.00 H new ATOM 0 HB3 TRP A 27 19.306 0.696 -2.139 1.00 10.00 H new ATOM 0 HD1 TRP A 27 17.906 3.187 -2.036 1.00 10.00 H new ATOM 0 HE1 TRP A 27 17.431 4.650 0.040 1.00 10.00 H new ATOM 0 HE3 TRP A 27 18.455 -0.368 1.588 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 17.316 4.288 2.898 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 18.161 0.218 3.979 1.00 10.00 H new ATOM 0 HH2 TRP A 27 17.591 2.540 4.637 1.00 10.00 H new ATOM 460 N ALA A 28 16.713 -0.722 -4.539 1.00 10.00 N ATOM 461 CA ALA A 28 16.977 -0.925 -5.997 1.00 10.00 C ATOM 462 C ALA A 28 15.796 -0.412 -6.834 1.00 10.00 C ATOM 463 O ALA A 28 16.039 0.346 -7.759 1.00 10.00 O ATOM 464 CB ALA A 28 17.135 -2.438 -6.163 1.00 10.00 C ATOM 465 OXT ALA A 28 14.671 -0.786 -6.537 1.00 10.00 O ATOM 0 H ALA A 28 15.828 -1.102 -4.205 1.00 10.00 H new ATOM 0 HA ALA A 28 17.860 -0.381 -6.334 1.00 10.00 H new ATOM 0 HB1 ALA A 28 17.332 -2.671 -7.210 1.00 10.00 H new ATOM 0 HB2 ALA A 28 17.967 -2.786 -5.551 1.00 10.00 H new ATOM 0 HB3 ALA A 28 16.219 -2.936 -5.847 1.00 10.00 H new TER 471 ALA A 28