USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 239 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 178:sc= -0.011 (180deg=-0.017) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0546 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= -2.18 X(o=-2.2,f=-2.7!) USER MOD Single : A 12 HIS : no HD1:sc= -23! C(o=-23!,f=-22!) USER MOD Single : A 13 SER OG : rot 64:sc= 0.967 USER MOD Single : A 14 MET CE :methyl 158:sc= 0 (180deg=-0.16) USER MOD Single : A 15 THR OG1 : rot 87:sc= -2.13! USER MOD Single : A 21 LYS NZ :NH3+ 170:sc= -0.201 (180deg=-0.598) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.0216 X(o=-0.022,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.304 K(o=-0.3,f=-3!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -16.479 6.301 4.046 1.00 11.21 N ATOM 2 CA MET A 1 -15.553 5.258 4.450 1.00 23.44 C ATOM 3 C MET A 1 -14.263 5.321 3.631 1.00 70.41 C ATOM 4 O MET A 1 -13.805 4.306 3.107 1.00 31.24 O ATOM 5 CB MET A 1 -16.212 3.889 4.262 1.00 75.44 C ATOM 6 CG MET A 1 -17.288 3.648 5.323 1.00 70.54 C ATOM 7 SD MET A 1 -16.981 2.101 6.161 1.00 53.31 S ATOM 8 CE MET A 1 -18.142 2.245 7.509 1.00 14.44 C ATOM 0 H1 MET A 1 -17.359 6.215 4.593 1.00 11.21 H new ATOM 0 H2 MET A 1 -16.051 7.232 4.222 1.00 11.21 H new ATOM 0 H3 MET A 1 -16.691 6.204 3.032 1.00 11.21 H new ATOM 0 HA MET A 1 -15.301 5.409 5.500 1.00 23.44 H new ATOM 0 HB2 MET A 1 -16.656 3.829 3.268 1.00 75.44 H new ATOM 0 HB3 MET A 1 -15.456 3.106 4.321 1.00 75.44 H new ATOM 0 HG2 MET A 1 -17.291 4.467 6.043 1.00 70.54 H new ATOM 0 HG3 MET A 1 -18.273 3.630 4.857 1.00 70.54 H new ATOM 0 HE1 MET A 1 -18.082 1.356 8.137 1.00 14.44 H new ATOM 0 HE2 MET A 1 -17.902 3.126 8.104 1.00 14.44 H new ATOM 0 HE3 MET A 1 -19.152 2.340 7.111 1.00 14.44 H new ATOM 18 N ALA A 2 -13.713 6.522 3.545 1.00 73.01 N ATOM 19 CA ALA A 2 -12.485 6.731 2.796 1.00 4.52 C ATOM 20 C ALA A 2 -12.621 6.095 1.412 1.00 4.42 C ATOM 21 O ALA A 2 -13.183 6.699 0.500 1.00 33.00 O ATOM 22 CB ALA A 2 -11.303 6.163 3.587 1.00 75.42 C ATOM 0 H ALA A 2 -14.095 7.361 3.981 1.00 73.01 H new ATOM 0 HA ALA A 2 -12.300 7.795 2.651 1.00 4.52 H new ATOM 0 HB1 ALA A 2 -10.381 6.319 3.026 1.00 75.42 H new ATOM 0 HB2 ALA A 2 -11.232 6.669 4.550 1.00 75.42 H new ATOM 0 HB3 ALA A 2 -11.453 5.096 3.749 1.00 75.42 H new ATOM 28 N THR A 3 -12.096 4.884 1.299 1.00 34.54 N ATOM 29 CA THR A 3 -12.153 4.158 0.040 1.00 43.21 C ATOM 30 C THR A 3 -13.165 3.015 0.129 1.00 64.53 C ATOM 31 O THR A 3 -13.656 2.697 1.212 1.00 55.55 O ATOM 32 CB THR A 3 -10.736 3.692 -0.300 1.00 11.23 C ATOM 33 OG1 THR A 3 -10.177 3.330 0.960 1.00 35.11 O ATOM 34 CG2 THR A 3 -9.844 4.836 -0.787 1.00 34.12 C ATOM 0 H THR A 3 -11.629 4.387 2.058 1.00 34.54 H new ATOM 0 HA THR A 3 -12.504 4.797 -0.771 1.00 43.21 H new ATOM 0 HB THR A 3 -10.784 2.917 -1.065 1.00 11.23 H new ATOM 0 HG1 THR A 3 -9.258 3.014 0.832 1.00 35.11 H new ATOM 0 HG21 THR A 3 -8.850 4.451 -1.014 1.00 34.12 H new ATOM 0 HG22 THR A 3 -10.276 5.277 -1.685 1.00 34.12 H new ATOM 0 HG23 THR A 3 -9.769 5.596 -0.009 1.00 34.12 H new ATOM 42 N THR A 4 -13.446 2.425 -1.024 1.00 45.41 N ATOM 43 CA THR A 4 -14.390 1.323 -1.090 1.00 63.33 C ATOM 44 C THR A 4 -13.799 0.162 -1.893 1.00 52.02 C ATOM 45 O THR A 4 -12.647 0.221 -2.320 1.00 21.50 O ATOM 46 CB THR A 4 -15.701 1.856 -1.669 1.00 15.42 C ATOM 47 OG1 THR A 4 -15.303 2.547 -2.850 1.00 42.11 O ATOM 48 CG2 THR A 4 -16.327 2.945 -0.794 1.00 4.22 C ATOM 0 H THR A 4 -13.036 2.690 -1.920 1.00 45.41 H new ATOM 0 HA THR A 4 -14.597 0.920 -0.098 1.00 63.33 H new ATOM 0 HB THR A 4 -16.407 1.034 -1.787 1.00 15.42 H new ATOM 0 HG1 THR A 4 -16.093 2.924 -3.291 1.00 42.11 H new ATOM 0 HG21 THR A 4 -17.255 3.289 -1.250 1.00 4.22 H new ATOM 0 HG22 THR A 4 -16.537 2.540 0.196 1.00 4.22 H new ATOM 0 HG23 THR A 4 -15.635 3.782 -0.704 1.00 4.22 H new ATOM 56 N MET A 5 -14.615 -0.866 -2.076 1.00 51.13 N ATOM 57 CA MET A 5 -14.187 -2.038 -2.821 1.00 14.15 C ATOM 58 C MET A 5 -13.053 -2.765 -2.096 1.00 11.42 C ATOM 59 O MET A 5 -12.484 -2.238 -1.142 1.00 52.43 O ATOM 60 CB MET A 5 -13.715 -1.614 -4.213 1.00 35.22 C ATOM 61 CG MET A 5 -14.692 -0.618 -4.843 1.00 10.01 C ATOM 62 SD MET A 5 -16.239 -1.429 -5.209 1.00 24.22 S ATOM 63 CE MET A 5 -17.036 -0.156 -6.173 1.00 51.04 C ATOM 0 H MET A 5 -15.570 -0.912 -1.721 1.00 51.13 H new ATOM 0 HA MET A 5 -15.033 -2.720 -2.907 1.00 14.15 H new ATOM 0 HB2 MET A 5 -12.725 -1.164 -4.144 1.00 35.22 H new ATOM 0 HB3 MET A 5 -13.622 -2.492 -4.853 1.00 35.22 H new ATOM 0 HG2 MET A 5 -14.862 0.217 -4.163 1.00 10.01 H new ATOM 0 HG3 MET A 5 -14.264 -0.204 -5.756 1.00 10.01 H new ATOM 0 HE1 MET A 5 -18.022 -0.500 -6.486 1.00 51.04 H new ATOM 0 HE2 MET A 5 -17.141 0.746 -5.569 1.00 51.04 H new ATOM 0 HE3 MET A 5 -16.433 0.065 -7.054 1.00 51.04 H new ATOM 73 N GLU A 6 -12.760 -3.964 -2.576 1.00 73.15 N ATOM 74 CA GLU A 6 -11.703 -4.768 -1.986 1.00 32.53 C ATOM 75 C GLU A 6 -10.567 -4.973 -2.991 1.00 22.55 C ATOM 76 O GLU A 6 -10.432 -6.051 -3.569 1.00 2.41 O ATOM 77 CB GLU A 6 -12.248 -6.110 -1.493 1.00 25.50 C ATOM 78 CG GLU A 6 -11.686 -6.455 -0.112 1.00 20.11 C ATOM 79 CD GLU A 6 -12.242 -5.513 0.957 1.00 4.41 C ATOM 80 OE1 GLU A 6 -13.459 -5.282 1.008 1.00 71.10 O ATOM 81 OE2 GLU A 6 -11.360 -5.012 1.755 1.00 74.03 O ATOM 0 H GLU A 6 -13.236 -4.399 -3.367 1.00 73.15 H new ATOM 0 HA GLU A 6 -11.305 -4.234 -1.123 1.00 32.53 H new ATOM 0 HB2 GLU A 6 -13.336 -6.070 -1.447 1.00 25.50 H new ATOM 0 HB3 GLU A 6 -11.987 -6.895 -2.202 1.00 25.50 H new ATOM 0 HG2 GLU A 6 -11.937 -7.485 0.140 1.00 20.11 H new ATOM 0 HG3 GLU A 6 -10.598 -6.388 -0.131 1.00 20.11 H new ATOM 89 N GLN A 7 -9.781 -3.922 -3.168 1.00 72.04 N ATOM 90 CA GLN A 7 -8.662 -3.973 -4.093 1.00 51.55 C ATOM 91 C GLN A 7 -7.458 -3.229 -3.511 1.00 43.12 C ATOM 92 O GLN A 7 -7.440 -2.903 -2.324 1.00 73.11 O ATOM 93 CB GLN A 7 -9.051 -3.401 -5.458 1.00 24.12 C ATOM 94 CG GLN A 7 -10.395 -3.965 -5.924 1.00 54.31 C ATOM 95 CD GLN A 7 -10.254 -5.422 -6.368 1.00 51.25 C ATOM 96 OE1 GLN A 7 -10.946 -6.310 -5.898 1.00 72.14 O ATOM 97 NE2 GLN A 7 -9.323 -5.617 -7.296 1.00 62.45 N ATOM 0 H GLN A 7 -9.897 -3.030 -2.687 1.00 72.04 H new ATOM 0 HA GLN A 7 -8.385 -5.017 -4.239 1.00 51.55 H new ATOM 0 HB2 GLN A 7 -9.109 -2.314 -5.398 1.00 24.12 H new ATOM 0 HB3 GLN A 7 -8.279 -3.639 -6.190 1.00 24.12 H new ATOM 0 HG2 GLN A 7 -11.122 -3.896 -5.115 1.00 54.31 H new ATOM 0 HG3 GLN A 7 -10.779 -3.365 -6.749 1.00 54.31 H new ATOM 0 HE21 GLN A 7 -8.779 -4.828 -7.646 1.00 62.45 H new ATOM 0 HE22 GLN A 7 -9.152 -6.555 -7.658 1.00 62.45 H new ATOM 106 N GLU A 8 -6.481 -2.983 -4.371 1.00 35.35 N ATOM 107 CA GLU A 8 -5.277 -2.284 -3.958 1.00 43.22 C ATOM 108 C GLU A 8 -5.609 -0.842 -3.563 1.00 65.45 C ATOM 109 O GLU A 8 -5.285 0.094 -4.291 1.00 62.43 O ATOM 110 CB GLU A 8 -4.216 -2.321 -5.059 1.00 42.24 C ATOM 111 CG GLU A 8 -4.625 -1.445 -6.244 1.00 61.43 C ATOM 112 CD GLU A 8 -3.712 -0.223 -6.366 1.00 24.43 C ATOM 113 OE1 GLU A 8 -4.200 0.916 -6.392 1.00 34.45 O ATOM 114 OE2 GLU A 8 -2.452 -0.490 -6.433 1.00 42.14 O ATOM 0 H GLU A 8 -6.499 -3.256 -5.354 1.00 35.35 H new ATOM 0 HA GLU A 8 -4.866 -2.793 -3.086 1.00 43.22 H new ATOM 0 HB2 GLU A 8 -3.261 -1.977 -4.661 1.00 42.24 H new ATOM 0 HB3 GLU A 8 -4.070 -3.348 -5.394 1.00 42.24 H new ATOM 0 HG2 GLU A 8 -4.582 -2.028 -7.164 1.00 61.43 H new ATOM 0 HG3 GLU A 8 -5.658 -1.120 -6.121 1.00 61.43 H new ATOM 122 N ILE A 9 -6.250 -0.711 -2.411 1.00 73.20 N ATOM 123 CA ILE A 9 -6.628 0.600 -1.912 1.00 21.24 C ATOM 124 C ILE A 9 -6.515 0.611 -0.386 1.00 22.22 C ATOM 125 O ILE A 9 -7.470 0.274 0.313 1.00 45.35 O ATOM 126 CB ILE A 9 -8.015 0.990 -2.428 1.00 73.35 C ATOM 127 CG1 ILE A 9 -9.023 -0.137 -2.199 1.00 25.32 C ATOM 128 CG2 ILE A 9 -7.954 1.414 -3.897 1.00 60.25 C ATOM 129 CD1 ILE A 9 -9.817 -0.431 -3.473 1.00 71.35 C ATOM 0 H ILE A 9 -6.517 -1.490 -1.809 1.00 73.20 H new ATOM 0 HA ILE A 9 -5.947 1.363 -2.289 1.00 21.24 H new ATOM 0 HB ILE A 9 -8.361 1.852 -1.857 1.00 73.35 H new ATOM 0 HG12 ILE A 9 -8.500 -1.037 -1.877 1.00 25.32 H new ATOM 0 HG13 ILE A 9 -9.706 0.139 -1.396 1.00 25.32 H new ATOM 0 HG21 ILE A 9 -8.953 1.686 -4.239 1.00 60.25 H new ATOM 0 HG22 ILE A 9 -7.289 2.271 -4.001 1.00 60.25 H new ATOM 0 HG23 ILE A 9 -7.577 0.587 -4.499 1.00 60.25 H new ATOM 0 HD11 ILE A 9 -10.526 -1.236 -3.282 1.00 71.35 H new ATOM 0 HD12 ILE A 9 -10.358 0.464 -3.779 1.00 71.35 H new ATOM 0 HD13 ILE A 9 -9.133 -0.731 -4.267 1.00 71.35 H new ATOM 141 N CYS A 10 -5.341 1.002 0.085 1.00 43.55 N ATOM 142 CA CYS A 10 -5.090 1.063 1.516 1.00 73.42 C ATOM 143 C CYS A 10 -4.912 2.530 1.911 1.00 21.40 C ATOM 144 O CYS A 10 -5.157 3.427 1.106 1.00 15.33 O ATOM 145 CB CYS A 10 -3.882 0.213 1.915 1.00 72.44 C ATOM 146 SG CYS A 10 -2.557 0.383 0.662 1.00 23.14 S ATOM 0 H CYS A 10 -4.552 1.280 -0.498 1.00 43.55 H new ATOM 0 HA CYS A 10 -5.940 0.644 2.055 1.00 73.42 H new ATOM 0 HB2 CYS A 10 -3.513 0.526 2.892 1.00 72.44 H new ATOM 0 HB3 CYS A 10 -4.176 -0.833 2.006 1.00 72.44 H new ATOM 151 N ALA A 11 -4.488 2.727 3.151 1.00 15.31 N ATOM 152 CA ALA A 11 -4.275 4.071 3.662 1.00 42.44 C ATOM 153 C ALA A 11 -3.004 4.653 3.040 1.00 21.00 C ATOM 154 O ALA A 11 -2.265 5.384 3.698 1.00 0.22 O ATOM 155 CB ALA A 11 -4.211 4.030 5.191 1.00 51.23 C ATOM 0 H ALA A 11 -4.287 1.980 3.816 1.00 15.31 H new ATOM 0 HA ALA A 11 -5.104 4.723 3.387 1.00 42.44 H new ATOM 0 HB1 ALA A 11 -4.051 5.037 5.576 1.00 51.23 H new ATOM 0 HB2 ALA A 11 -5.148 3.636 5.584 1.00 51.23 H new ATOM 0 HB3 ALA A 11 -3.388 3.388 5.504 1.00 51.23 H new ATOM 161 N HIS A 12 -2.788 4.307 1.780 1.00 51.51 N ATOM 162 CA HIS A 12 -1.619 4.786 1.062 1.00 72.21 C ATOM 163 C HIS A 12 -1.877 4.714 -0.444 1.00 11.20 C ATOM 164 O HIS A 12 -1.819 5.730 -1.137 1.00 22.20 O ATOM 165 CB HIS A 12 -0.367 4.016 1.486 1.00 3.34 C ATOM 166 CG HIS A 12 -0.598 3.046 2.620 1.00 21.15 C ATOM 167 ND1 HIS A 12 0.332 2.827 3.622 1.00 74.15 N ATOM 168 CD2 HIS A 12 -1.662 2.240 2.900 1.00 23.32 C ATOM 169 CE1 HIS A 12 -0.160 1.928 4.461 1.00 54.11 C ATOM 170 NE2 HIS A 12 -1.395 1.564 4.011 1.00 0.32 N ATOM 0 H HIS A 12 -3.403 3.700 1.237 1.00 51.51 H new ATOM 0 HA HIS A 12 -1.435 5.830 1.315 1.00 72.21 H new ATOM 0 HB2 HIS A 12 0.019 3.469 0.626 1.00 3.34 H new ATOM 0 HB3 HIS A 12 0.403 4.729 1.782 1.00 3.34 H new ATOM 0 HD2 HIS A 12 -2.568 2.164 2.317 1.00 23.32 H new ATOM 0 HE1 HIS A 12 0.330 1.550 5.346 1.00 54.11 H new ATOM 0 HE2 HIS A 12 -2.012 0.884 4.455 1.00 0.32 H new ATOM 179 N SER A 13 -2.157 3.505 -0.907 1.00 72.25 N ATOM 180 CA SER A 13 -2.423 3.287 -2.319 1.00 15.22 C ATOM 181 C SER A 13 -1.895 1.917 -2.746 1.00 64.32 C ATOM 182 O SER A 13 -0.916 1.828 -3.486 1.00 54.33 O ATOM 183 CB SER A 13 -1.796 4.389 -3.175 1.00 41.04 C ATOM 184 OG SER A 13 -2.656 5.518 -3.308 1.00 21.54 O ATOM 0 H SER A 13 -2.206 2.666 -0.329 1.00 72.25 H new ATOM 0 HA SER A 13 -3.502 3.316 -2.472 1.00 15.22 H new ATOM 0 HB2 SER A 13 -0.853 4.703 -2.728 1.00 41.04 H new ATOM 0 HB3 SER A 13 -1.564 3.992 -4.163 1.00 41.04 H new ATOM 0 HG SER A 13 -2.798 5.926 -2.428 1.00 21.54 H new ATOM 190 N MET A 14 -2.565 0.882 -2.262 1.00 54.02 N ATOM 191 CA MET A 14 -2.175 -0.480 -2.586 1.00 4.51 C ATOM 192 C MET A 14 -3.063 -1.492 -1.858 1.00 72.53 C ATOM 193 O MET A 14 -3.994 -1.110 -1.151 1.00 62.32 O ATOM 194 CB MET A 14 -0.715 -0.702 -2.184 1.00 2.51 C ATOM 195 CG MET A 14 0.215 -0.546 -3.390 1.00 3.15 C ATOM 196 SD MET A 14 1.581 0.525 -2.973 1.00 32.03 S ATOM 197 CE MET A 14 2.688 0.154 -4.324 1.00 0.32 C ATOM 0 H MET A 14 -3.376 0.959 -1.648 1.00 54.02 H new ATOM 0 HA MET A 14 -2.293 -0.626 -3.660 1.00 4.51 H new ATOM 0 HB2 MET A 14 -0.435 0.012 -1.409 1.00 2.51 H new ATOM 0 HB3 MET A 14 -0.599 -1.698 -1.757 1.00 2.51 H new ATOM 0 HG2 MET A 14 0.589 -1.522 -3.700 1.00 3.15 H new ATOM 0 HG3 MET A 14 -0.337 -0.133 -4.234 1.00 3.15 H new ATOM 0 HE1 MET A 14 3.392 0.976 -4.454 1.00 0.32 H new ATOM 0 HE2 MET A 14 3.237 -0.762 -4.104 1.00 0.32 H new ATOM 0 HE3 MET A 14 2.112 0.021 -5.240 1.00 0.32 H new ATOM 207 N THR A 15 -2.744 -2.763 -2.059 1.00 1.42 N ATOM 208 CA THR A 15 -3.502 -3.832 -1.432 1.00 24.10 C ATOM 209 C THR A 15 -2.772 -4.344 -0.189 1.00 0.00 C ATOM 210 O THR A 15 -1.560 -4.173 -0.061 1.00 31.25 O ATOM 211 CB THR A 15 -3.747 -4.917 -2.483 1.00 1.34 C ATOM 212 OG1 THR A 15 -3.187 -4.377 -3.676 1.00 51.13 O ATOM 213 CG2 THR A 15 -5.232 -5.088 -2.812 1.00 44.14 C ATOM 0 H THR A 15 -1.971 -3.076 -2.647 1.00 1.42 H new ATOM 0 HA THR A 15 -4.470 -3.477 -1.079 1.00 24.10 H new ATOM 0 HB THR A 15 -3.342 -5.865 -2.128 1.00 1.34 H new ATOM 0 HG1 THR A 15 -2.232 -4.595 -3.717 1.00 51.13 H new ATOM 0 HG21 THR A 15 -5.351 -5.869 -3.563 1.00 44.14 H new ATOM 0 HG22 THR A 15 -5.775 -5.367 -1.909 1.00 44.14 H new ATOM 0 HG23 THR A 15 -5.629 -4.150 -3.199 1.00 44.14 H new ATOM 221 N PHE A 16 -3.539 -4.963 0.696 1.00 33.35 N ATOM 222 CA PHE A 16 -2.981 -5.502 1.925 1.00 73.40 C ATOM 223 C PHE A 16 -1.604 -6.120 1.676 1.00 31.24 C ATOM 224 O PHE A 16 -0.746 -6.108 2.557 1.00 3.14 O ATOM 225 CB PHE A 16 -3.938 -6.593 2.409 1.00 24.32 C ATOM 226 CG PHE A 16 -5.253 -6.060 2.980 1.00 54.52 C ATOM 227 CD1 PHE A 16 -5.323 -5.671 4.281 1.00 43.13 C ATOM 228 CD2 PHE A 16 -6.354 -5.975 2.185 1.00 54.41 C ATOM 229 CE1 PHE A 16 -6.544 -5.176 4.811 1.00 42.12 C ATOM 230 CE2 PHE A 16 -7.575 -5.479 2.715 1.00 55.40 C ATOM 231 CZ PHE A 16 -7.644 -5.090 4.016 1.00 42.02 C ATOM 0 H PHE A 16 -4.543 -5.104 0.587 1.00 33.35 H new ATOM 0 HA PHE A 16 -2.865 -4.707 2.662 1.00 73.40 H new ATOM 0 HB2 PHE A 16 -4.160 -7.262 1.578 1.00 24.32 H new ATOM 0 HB3 PHE A 16 -3.437 -7.188 3.173 1.00 24.32 H new ATOM 0 HD1 PHE A 16 -4.449 -5.739 4.912 1.00 43.13 H new ATOM 0 HD2 PHE A 16 -6.300 -6.284 1.152 1.00 54.41 H new ATOM 0 HE1 PHE A 16 -6.599 -4.868 5.845 1.00 42.12 H new ATOM 0 HE2 PHE A 16 -8.449 -5.411 2.084 1.00 55.40 H new ATOM 0 HZ PHE A 16 -8.573 -4.713 4.418 1.00 42.02 H new ATOM 241 N GLU A 17 -1.436 -6.646 0.472 1.00 51.04 N ATOM 242 CA GLU A 17 -0.178 -7.269 0.096 1.00 53.43 C ATOM 243 C GLU A 17 0.858 -6.199 -0.259 1.00 3.32 C ATOM 244 O GLU A 17 2.013 -6.287 0.155 1.00 22.44 O ATOM 245 CB GLU A 17 -0.374 -8.247 -1.063 1.00 35.45 C ATOM 246 CG GLU A 17 -1.079 -7.570 -2.240 1.00 54.42 C ATOM 247 CD GLU A 17 -1.081 -8.474 -3.473 1.00 24.45 C ATOM 248 OE1 GLU A 17 -0.014 -8.761 -4.034 1.00 41.25 O ATOM 249 OE2 GLU A 17 -2.246 -8.886 -3.845 1.00 1.10 O ATOM 0 H GLU A 17 -2.150 -6.654 -0.256 1.00 51.04 H new ATOM 0 HA GLU A 17 0.192 -7.838 0.949 1.00 53.43 H new ATOM 0 HB2 GLU A 17 0.593 -8.631 -1.386 1.00 35.45 H new ATOM 0 HB3 GLU A 17 -0.960 -9.102 -0.727 1.00 35.45 H new ATOM 0 HG2 GLU A 17 -2.104 -7.326 -1.962 1.00 54.42 H new ATOM 0 HG3 GLU A 17 -0.580 -6.630 -2.475 1.00 54.42 H new ATOM 257 N GLU A 18 0.407 -5.214 -1.021 1.00 23.53 N ATOM 258 CA GLU A 18 1.281 -4.129 -1.436 1.00 33.44 C ATOM 259 C GLU A 18 1.076 -2.910 -0.535 1.00 41.25 C ATOM 260 O GLU A 18 1.569 -1.823 -0.835 1.00 63.10 O ATOM 261 CB GLU A 18 1.049 -3.771 -2.905 1.00 15.13 C ATOM 262 CG GLU A 18 1.159 -5.009 -3.797 1.00 65.43 C ATOM 263 CD GLU A 18 0.019 -5.058 -4.814 1.00 15.13 C ATOM 264 OE1 GLU A 18 -0.780 -4.112 -4.896 1.00 40.32 O ATOM 265 OE2 GLU A 18 -0.023 -6.125 -5.537 1.00 0.01 O ATOM 0 H GLU A 18 -0.552 -5.144 -1.362 1.00 23.53 H new ATOM 0 HA GLU A 18 2.314 -4.461 -1.336 1.00 33.44 H new ATOM 0 HB2 GLU A 18 0.063 -3.321 -3.022 1.00 15.13 H new ATOM 0 HB3 GLU A 18 1.779 -3.025 -3.221 1.00 15.13 H new ATOM 0 HG2 GLU A 18 2.116 -5.001 -4.319 1.00 65.43 H new ATOM 0 HG3 GLU A 18 1.140 -5.908 -3.181 1.00 65.43 H new ATOM 273 N CYS A 19 0.350 -3.131 0.551 1.00 53.54 N ATOM 274 CA CYS A 19 0.075 -2.063 1.497 1.00 71.44 C ATOM 275 C CYS A 19 1.337 -1.820 2.326 1.00 44.33 C ATOM 276 O CYS A 19 1.634 -0.684 2.694 1.00 24.43 O ATOM 277 CB CYS A 19 -1.133 -2.385 2.378 1.00 22.20 C ATOM 278 SG CYS A 19 -1.316 -1.112 3.680 1.00 64.42 S ATOM 0 H CYS A 19 -0.056 -4.034 0.797 1.00 53.54 H new ATOM 0 HA CYS A 19 -0.185 -1.153 0.957 1.00 71.44 H new ATOM 0 HB2 CYS A 19 -2.036 -2.427 1.769 1.00 22.20 H new ATOM 0 HB3 CYS A 19 -1.010 -3.368 2.833 1.00 22.20 H new ATOM 284 N PRO A 20 2.067 -2.935 2.603 1.00 11.43 N ATOM 285 CA PRO A 20 3.291 -2.853 3.383 1.00 60.10 C ATOM 286 C PRO A 20 4.434 -2.271 2.550 1.00 52.33 C ATOM 287 O PRO A 20 5.547 -2.105 3.045 1.00 2.13 O ATOM 288 CB PRO A 20 3.558 -4.276 3.845 1.00 32.15 C ATOM 289 CG PRO A 20 2.740 -5.172 2.929 1.00 65.02 C ATOM 290 CD PRO A 20 1.747 -4.296 2.184 1.00 1.11 C ATOM 0 HA PRO A 20 3.202 -2.181 4.236 1.00 60.10 H new ATOM 0 HB2 PRO A 20 4.619 -4.515 3.779 1.00 32.15 H new ATOM 0 HB3 PRO A 20 3.265 -4.410 4.886 1.00 32.15 H new ATOM 0 HG2 PRO A 20 3.390 -5.695 2.227 1.00 65.02 H new ATOM 0 HG3 PRO A 20 2.218 -5.934 3.508 1.00 65.02 H new ATOM 0 HD2 PRO A 20 1.848 -4.412 1.105 1.00 1.11 H new ATOM 0 HD3 PRO A 20 0.720 -4.557 2.438 1.00 1.11 H new ATOM 298 N LYS A 21 4.119 -1.975 1.297 1.00 75.35 N ATOM 299 CA LYS A 21 5.107 -1.414 0.390 1.00 34.53 C ATOM 300 C LYS A 21 4.952 0.108 0.354 1.00 43.14 C ATOM 301 O LYS A 21 5.886 0.821 -0.011 1.00 63.41 O ATOM 302 CB LYS A 21 5.005 -2.075 -0.986 1.00 55.25 C ATOM 303 CG LYS A 21 6.340 -2.704 -1.392 1.00 1.11 C ATOM 304 CD LYS A 21 7.268 -1.663 -2.020 1.00 64.43 C ATOM 305 CE LYS A 21 8.662 -2.247 -2.260 1.00 40.12 C ATOM 306 NZ LYS A 21 8.587 -3.714 -2.439 1.00 40.05 N ATOM 0 H LYS A 21 3.194 -2.113 0.889 1.00 75.35 H new ATOM 0 HA LYS A 21 6.116 -1.624 0.746 1.00 34.53 H new ATOM 0 HB2 LYS A 21 4.229 -2.840 -0.969 1.00 55.25 H new ATOM 0 HB3 LYS A 21 4.707 -1.334 -1.728 1.00 55.25 H new ATOM 0 HG2 LYS A 21 6.820 -3.144 -0.518 1.00 1.11 H new ATOM 0 HG3 LYS A 21 6.164 -3.514 -2.100 1.00 1.11 H new ATOM 0 HD2 LYS A 21 6.847 -1.317 -2.964 1.00 64.43 H new ATOM 0 HD3 LYS A 21 7.341 -0.794 -1.366 1.00 64.43 H new ATOM 0 HE2 LYS A 21 9.107 -1.789 -3.144 1.00 40.12 H new ATOM 0 HE3 LYS A 21 9.312 -2.011 -1.417 1.00 40.12 H new ATOM 0 HZ1 LYS A 21 9.507 -4.071 -2.767 1.00 40.05 H new ATOM 0 HZ2 LYS A 21 8.344 -4.162 -1.533 1.00 40.05 H new ATOM 0 HZ3 LYS A 21 7.857 -3.941 -3.144 1.00 40.05 H new ATOM 320 N CYS A 22 3.768 0.560 0.736 1.00 2.42 N ATOM 321 CA CYS A 22 3.480 1.985 0.753 1.00 75.14 C ATOM 322 C CYS A 22 4.593 2.690 1.532 1.00 13.15 C ATOM 323 O CYS A 22 5.074 3.743 1.116 1.00 4.41 O ATOM 324 CB CYS A 22 2.098 2.276 1.341 1.00 73.31 C ATOM 325 SG CYS A 22 0.854 1.160 0.597 1.00 31.33 S ATOM 0 H CYS A 22 2.996 -0.035 1.037 1.00 2.42 H new ATOM 0 HA CYS A 22 3.455 2.366 -0.268 1.00 75.14 H new ATOM 0 HB2 CYS A 22 2.118 2.142 2.423 1.00 73.31 H new ATOM 0 HB3 CYS A 22 1.825 3.315 1.154 1.00 73.31 H new ATOM 331 N SER A 23 4.967 2.082 2.647 1.00 65.33 N ATOM 332 CA SER A 23 6.014 2.639 3.488 1.00 1.33 C ATOM 333 C SER A 23 7.379 2.113 3.042 1.00 2.01 C ATOM 334 O SER A 23 8.341 2.874 2.948 1.00 73.15 O ATOM 335 CB SER A 23 5.771 2.305 4.961 1.00 43.11 C ATOM 336 OG SER A 23 6.270 3.322 5.828 1.00 34.54 O ATOM 0 H SER A 23 4.564 1.209 2.989 1.00 65.33 H new ATOM 0 HA SER A 23 5.998 3.724 3.382 1.00 1.33 H new ATOM 0 HB2 SER A 23 4.702 2.175 5.132 1.00 43.11 H new ATOM 0 HB3 SER A 23 6.250 1.356 5.202 1.00 43.11 H new ATOM 0 HG SER A 23 6.094 3.073 6.759 1.00 34.54 H new ATOM 342 N ALA A 24 7.421 0.815 2.780 1.00 24.51 N ATOM 343 CA ALA A 24 8.653 0.178 2.345 1.00 3.35 C ATOM 344 C ALA A 24 9.135 0.837 1.052 1.00 14.41 C ATOM 345 O ALA A 24 10.290 0.677 0.662 1.00 25.41 O ATOM 346 CB ALA A 24 8.421 -1.325 2.181 1.00 32.25 C ATOM 0 H ALA A 24 6.622 0.187 2.861 1.00 24.51 H new ATOM 0 HA ALA A 24 9.436 0.308 3.093 1.00 3.35 H new ATOM 0 HB1 ALA A 24 9.345 -1.802 1.855 1.00 32.25 H new ATOM 0 HB2 ALA A 24 8.109 -1.751 3.135 1.00 32.25 H new ATOM 0 HB3 ALA A 24 7.643 -1.494 1.437 1.00 32.25 H new ATOM 352 N LEU A 25 8.225 1.569 0.424 1.00 65.34 N ATOM 353 CA LEU A 25 8.544 2.254 -0.818 1.00 31.44 C ATOM 354 C LEU A 25 9.869 2.999 -0.658 1.00 10.30 C ATOM 355 O LEU A 25 10.561 3.260 -1.641 1.00 61.02 O ATOM 356 CB LEU A 25 7.381 3.150 -1.247 1.00 41.41 C ATOM 357 CG LEU A 25 6.898 2.979 -2.689 1.00 62.33 C ATOM 358 CD1 LEU A 25 8.069 2.675 -3.626 1.00 34.22 C ATOM 359 CD2 LEU A 25 5.802 1.916 -2.777 1.00 72.31 C ATOM 0 H LEU A 25 7.268 1.702 0.752 1.00 65.34 H new ATOM 0 HA LEU A 25 8.679 1.536 -1.627 1.00 31.44 H new ATOM 0 HB2 LEU A 25 6.540 2.965 -0.579 1.00 41.41 H new ATOM 0 HB3 LEU A 25 7.678 4.189 -1.105 1.00 41.41 H new ATOM 0 HG LEU A 25 6.459 3.921 -3.017 1.00 62.33 H new ATOM 0 HD11 LEU A 25 7.699 2.558 -4.645 1.00 34.22 H new ATOM 0 HD12 LEU A 25 8.785 3.496 -3.592 1.00 34.22 H new ATOM 0 HD13 LEU A 25 8.558 1.754 -3.310 1.00 34.22 H new ATOM 0 HD21 LEU A 25 5.476 1.814 -3.812 1.00 72.31 H new ATOM 0 HD22 LEU A 25 6.192 0.961 -2.424 1.00 72.31 H new ATOM 0 HD23 LEU A 25 4.956 2.214 -2.158 1.00 72.31 H new ATOM 371 N GLN A 26 10.184 3.322 0.588 1.00 45.11 N ATOM 372 CA GLN A 26 11.415 4.032 0.889 1.00 42.40 C ATOM 373 C GLN A 26 11.538 5.277 0.008 1.00 50.22 C ATOM 374 O GLN A 26 12.397 5.337 -0.871 1.00 11.21 O ATOM 375 CB GLN A 26 12.631 3.119 0.721 1.00 25.22 C ATOM 376 CG GLN A 26 13.057 2.521 2.063 1.00 64.01 C ATOM 377 CD GLN A 26 13.829 1.216 1.862 1.00 43.04 C ATOM 378 OE1 GLN A 26 14.879 1.175 1.240 1.00 72.54 O ATOM 379 NE2 GLN A 26 13.255 0.155 2.421 1.00 34.23 N ATOM 0 H GLN A 26 9.607 3.105 1.401 1.00 45.11 H new ATOM 0 HA GLN A 26 11.383 4.349 1.931 1.00 42.40 H new ATOM 0 HB2 GLN A 26 12.395 2.318 0.020 1.00 25.22 H new ATOM 0 HB3 GLN A 26 13.458 3.684 0.292 1.00 25.22 H new ATOM 0 HG2 GLN A 26 13.678 3.236 2.603 1.00 64.01 H new ATOM 0 HG3 GLN A 26 12.177 2.336 2.678 1.00 64.01 H new ATOM 0 HE21 GLN A 26 12.376 0.259 2.928 1.00 34.23 H new ATOM 0 HE22 GLN A 26 13.694 -0.762 2.343 1.00 34.23 H new ATOM 388 N TYR A 27 10.667 6.239 0.274 1.00 41.25 N ATOM 389 CA TYR A 27 10.669 7.479 -0.484 1.00 52.03 C ATOM 390 C TYR A 27 10.485 8.686 0.438 1.00 33.52 C ATOM 391 O TYR A 27 11.192 9.684 0.309 1.00 22.33 O ATOM 392 CB TYR A 27 9.474 7.392 -1.436 1.00 14.04 C ATOM 393 CG TYR A 27 8.115 7.468 -0.737 1.00 52.51 C ATOM 394 CD1 TYR A 27 7.692 6.429 0.066 1.00 64.25 C ATOM 395 CD2 TYR A 27 7.311 8.577 -0.908 1.00 63.23 C ATOM 396 CE1 TYR A 27 6.414 6.500 0.724 1.00 23.44 C ATOM 397 CE2 TYR A 27 6.032 8.649 -0.250 1.00 62.55 C ATOM 398 CZ TYR A 27 5.647 7.606 0.534 1.00 32.41 C ATOM 399 OH TYR A 27 4.439 7.674 1.155 1.00 3.11 O ATOM 0 H TYR A 27 9.956 6.185 1.003 1.00 41.25 H new ATOM 0 HA TYR A 27 11.615 7.606 -1.010 1.00 52.03 H new ATOM 0 HB2 TYR A 27 9.543 8.201 -2.164 1.00 14.04 H new ATOM 0 HB3 TYR A 27 9.533 6.457 -1.992 1.00 14.04 H new ATOM 0 HD1 TYR A 27 8.321 5.561 0.201 1.00 64.25 H new ATOM 0 HD2 TYR A 27 7.641 9.391 -1.536 1.00 63.23 H new ATOM 0 HE1 TYR A 27 6.072 5.693 1.355 1.00 23.44 H new ATOM 0 HE2 TYR A 27 5.393 9.511 -0.376 1.00 62.55 H new ATOM 0 HH TYR A 27 4.002 8.521 0.929 1.00 3.11 H new ATOM 409 N ARG A 28 9.530 8.555 1.348 1.00 62.04 N ATOM 410 CA ARG A 28 9.244 9.623 2.291 1.00 63.31 C ATOM 411 C ARG A 28 9.370 10.984 1.605 1.00 4.41 C ATOM 412 O ARG A 28 9.723 11.975 2.245 1.00 73.23 O ATOM 413 CB ARG A 28 10.198 9.571 3.487 1.00 11.23 C ATOM 414 CG ARG A 28 11.656 9.559 3.025 1.00 70.23 C ATOM 415 CD ARG A 28 12.610 9.670 4.216 1.00 23.45 C ATOM 416 NE ARG A 28 13.532 10.810 4.022 1.00 20.02 N ATOM 417 CZ ARG A 28 14.563 10.810 3.152 1.00 42.43 C ATOM 418 NH1 ARG A 28 14.813 9.727 2.386 1.00 61.11 N ATOM 419 NH2 ARG A 28 15.324 11.885 3.060 1.00 51.13 N ATOM 0 H ARG A 28 8.945 7.726 1.452 1.00 62.04 H new ATOM 0 HA ARG A 28 8.223 9.486 2.649 1.00 63.31 H new ATOM 0 HB2 ARG A 28 10.025 10.432 4.133 1.00 11.23 H new ATOM 0 HB3 ARG A 28 9.994 8.680 4.081 1.00 11.23 H new ATOM 0 HG2 ARG A 28 11.860 8.640 2.476 1.00 70.23 H new ATOM 0 HG3 ARG A 28 11.830 10.386 2.337 1.00 70.23 H new ATOM 0 HD2 ARG A 28 12.042 9.804 5.136 1.00 23.45 H new ATOM 0 HD3 ARG A 28 13.179 8.746 4.324 1.00 23.45 H new ATOM 0 HE ARG A 28 13.379 11.649 4.581 1.00 20.02 H new ATOM 0 HH11 ARG A 28 14.220 8.900 2.462 1.00 61.11 H new ATOM 0 HH12 ARG A 28 15.595 9.735 1.731 1.00 61.11 H new ATOM 0 HH21 ARG A 28 15.128 12.700 3.642 1.00 51.13 H new ATOM 0 HH22 ARG A 28 16.107 11.901 2.407 1.00 51.13 H new ATOM 433 N ASN A 29 9.075 10.991 0.314 1.00 54.21 N ATOM 434 CA ASN A 29 9.150 12.216 -0.464 1.00 62.44 C ATOM 435 C ASN A 29 7.804 12.939 -0.401 1.00 51.14 C ATOM 436 O ASN A 29 7.709 14.113 -0.756 1.00 42.54 O ATOM 437 CB ASN A 29 9.457 11.915 -1.933 1.00 54.11 C ATOM 438 CG ASN A 29 10.935 12.163 -2.246 1.00 32.21 C ATOM 439 OD1 ASN A 29 11.683 12.701 -1.447 1.00 74.25 O ATOM 440 ND2 ASN A 29 11.310 11.741 -3.451 1.00 21.11 N ATOM 0 H ASN A 29 8.784 10.168 -0.213 1.00 54.21 H new ATOM 0 HA ASN A 29 9.946 12.833 -0.047 1.00 62.44 H new ATOM 0 HB2 ASN A 29 9.203 10.879 -2.156 1.00 54.11 H new ATOM 0 HB3 ASN A 29 8.836 12.541 -2.574 1.00 54.11 H new ATOM 0 HD21 ASN A 29 12.276 11.860 -3.755 1.00 21.11 H new ATOM 0 HD22 ASN A 29 10.631 11.298 -4.070 1.00 21.11 H new ATOM 447 N GLY A 30 6.796 12.209 0.054 1.00 71.35 N ATOM 448 CA GLY A 30 5.460 12.766 0.169 1.00 73.54 C ATOM 449 C GLY A 30 4.813 12.927 -1.209 1.00 44.31 C ATOM 450 O GLY A 30 4.676 11.956 -1.951 1.00 52.15 O ATOM 0 H GLY A 30 6.879 11.236 0.347 1.00 71.35 H new ATOM 0 HA2 GLY A 30 4.844 12.117 0.791 1.00 73.54 H new ATOM 0 HA3 GLY A 30 5.507 13.734 0.668 1.00 73.54 H new ATOM 454 N PHE A 31 4.433 14.160 -1.508 1.00 11.34 N ATOM 455 CA PHE A 31 3.803 14.461 -2.783 1.00 10.42 C ATOM 456 C PHE A 31 2.461 13.740 -2.915 1.00 32.41 C ATOM 457 O PHE A 31 2.419 12.551 -3.231 1.00 72.22 O ATOM 458 CB PHE A 31 4.747 13.960 -3.877 1.00 42.03 C ATOM 459 CG PHE A 31 5.202 15.048 -4.852 1.00 71.23 C ATOM 460 CD1 PHE A 31 4.447 15.340 -5.945 1.00 52.23 C ATOM 461 CD2 PHE A 31 6.361 15.722 -4.627 1.00 42.24 C ATOM 462 CE1 PHE A 31 4.869 16.350 -6.850 1.00 32.21 C ATOM 463 CE2 PHE A 31 6.784 16.732 -5.532 1.00 22.20 C ATOM 464 CZ PHE A 31 6.028 17.024 -6.625 1.00 1.20 C ATOM 0 H PHE A 31 4.549 14.963 -0.890 1.00 11.34 H new ATOM 0 HA PHE A 31 3.619 15.532 -2.863 1.00 10.42 H new ATOM 0 HB2 PHE A 31 5.625 13.515 -3.409 1.00 42.03 H new ATOM 0 HB3 PHE A 31 4.249 13.169 -4.438 1.00 42.03 H new ATOM 0 HD1 PHE A 31 3.527 14.804 -6.125 1.00 52.23 H new ATOM 0 HD2 PHE A 31 6.961 15.489 -3.759 1.00 42.24 H new ATOM 0 HE1 PHE A 31 4.269 16.583 -7.717 1.00 32.21 H new ATOM 0 HE2 PHE A 31 7.705 17.267 -5.353 1.00 22.20 H new ATOM 0 HZ PHE A 31 6.349 17.791 -7.314 1.00 1.20 H new ATOM 474 N TYR A 32 1.395 14.488 -2.667 1.00 41.41 N ATOM 475 CA TYR A 32 0.054 13.935 -2.755 1.00 65.33 C ATOM 476 C TYR A 32 -0.076 13.003 -3.961 1.00 63.35 C ATOM 477 O TYR A 32 -1.185 12.690 -4.390 1.00 72.54 O ATOM 478 CB TYR A 32 -0.882 15.128 -2.943 1.00 35.22 C ATOM 479 CG TYR A 32 -1.618 15.551 -1.669 1.00 65.23 C ATOM 480 CD1 TYR A 32 -0.902 15.983 -0.572 1.00 3.42 C ATOM 481 CD2 TYR A 32 -2.995 15.498 -1.618 1.00 71.50 C ATOM 482 CE1 TYR A 32 -1.594 16.381 0.628 1.00 64.32 C ATOM 483 CE2 TYR A 32 -3.687 15.895 -0.419 1.00 60.25 C ATOM 484 CZ TYR A 32 -2.952 16.317 0.644 1.00 3.04 C ATOM 485 OH TYR A 32 -3.604 16.691 1.777 1.00 31.24 O ATOM 0 H TYR A 32 1.433 15.473 -2.405 1.00 41.41 H new ATOM 0 HA TYR A 32 -0.182 13.356 -1.862 1.00 65.33 H new ATOM 0 HB2 TYR A 32 -0.304 15.975 -3.314 1.00 35.22 H new ATOM 0 HB3 TYR A 32 -1.617 14.883 -3.710 1.00 35.22 H new ATOM 0 HD1 TYR A 32 0.177 16.023 -0.612 1.00 3.42 H new ATOM 0 HD2 TYR A 32 -3.555 15.159 -2.477 1.00 71.50 H new ATOM 0 HE1 TYR A 32 -1.047 16.722 1.494 1.00 64.32 H new ATOM 0 HE2 TYR A 32 -4.765 15.858 -0.366 1.00 60.25 H new ATOM 0 HH TYR A 32 -4.570 16.595 1.645 1.00 31.24 H new TER 495 TYR A 32 HETATM 496 ZN ZN A 110 -0.837 0.662 2.168 1.00 50.11 ZN