USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 325 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 HIS : no HE2:sc= -12.1! C(o=-20!,f=-23!) USER MOD Set 1.2: A 36 TYR OH : rot -130:sc= -7.96! USER MOD Set 2.1: A 32 CYS SG : rot 168:sc= -5.35! USER MOD Set 2.2: A 41 CYS SG : rot -168:sc= -4.17! USER MOD Set 3.1: A 6 CYS SG : rot 152:sc= -3.28! USER MOD Set 3.2: A 14 CYS SG : rot -166:sc= -0.396! USER MOD Set 3.3: A 19 CYS SG : rot 37:sc= -1.05! USER MOD Set 3.4: A 30 CYS SG : rot -145:sc= -1.83! USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.266 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.78! C(o=-2.2!,f=-0.78!) USER MOD Single : A 13 TYR OH : rot -103:sc= 1.19 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 30:sc= -0.683 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 52:sc= 0.282 USER MOD Single : A 27 GLN : amide:sc= -6.38! C(o=-6.4!,f=-6.3!) USER MOD Single : A 28 ASN : amide:sc=-0.00355 X(o=-0.0036,f=0.026) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -67:sc= 0.806 USER MOD Single : A 43 HIS :FLIP no HD1:sc= -11.9! C(o=-13!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 -7.209 12.440 -3.951 1.00 0.00 N ATOM 20 CA SER A 2 -6.001 13.258 -3.643 1.00 0.00 C ATOM 21 C SER A 2 -5.003 12.440 -2.816 1.00 0.00 C ATOM 22 O SER A 2 -4.486 12.901 -1.818 1.00 0.00 O ATOM 23 CB SER A 2 -6.523 14.443 -2.833 1.00 0.00 C ATOM 24 OG SER A 2 -6.782 15.533 -3.708 1.00 0.00 O ATOM 0 HA SER A 2 -5.478 13.578 -4.544 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.433 14.163 -2.303 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.791 14.733 -2.079 1.00 0.00 H new ATOM 0 HG SER A 2 -7.119 16.294 -3.191 1.00 0.00 H new ATOM 30 N ILE A 3 -4.729 11.231 -3.224 1.00 0.00 N ATOM 31 CA ILE A 3 -3.765 10.388 -2.460 1.00 0.00 C ATOM 32 C ILE A 3 -2.328 10.781 -2.808 1.00 0.00 C ATOM 33 O ILE A 3 -2.062 11.339 -3.854 1.00 0.00 O ATOM 34 CB ILE A 3 -4.042 8.953 -2.905 1.00 0.00 C ATOM 35 CG1 ILE A 3 -2.962 8.034 -2.333 1.00 0.00 C ATOM 36 CG2 ILE A 3 -4.018 8.877 -4.433 1.00 0.00 C ATOM 37 CD1 ILE A 3 -3.452 6.586 -2.363 1.00 0.00 C ATOM 0 H ILE A 3 -5.130 10.791 -4.052 1.00 0.00 H new ATOM 0 HA ILE A 3 -3.881 10.510 -1.383 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.022 8.640 -2.544 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.044 8.130 -2.913 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.725 8.327 -1.310 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.216 7.853 -4.750 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.783 9.537 -4.842 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.038 9.187 -4.797 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.681 5.932 -1.955 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.358 6.496 -1.764 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.667 6.296 -3.391 1.00 0.00 H new ATOM 49 N THR A 4 -1.399 10.490 -1.940 1.00 0.00 N ATOM 50 CA THR A 4 0.022 10.843 -2.222 1.00 0.00 C ATOM 51 C THR A 4 0.947 9.742 -1.704 1.00 0.00 C ATOM 52 O THR A 4 0.561 8.596 -1.592 1.00 0.00 O ATOM 53 CB THR A 4 0.262 12.154 -1.471 1.00 0.00 C ATOM 54 OG1 THR A 4 1.458 12.761 -1.939 1.00 0.00 O ATOM 55 CG2 THR A 4 0.374 11.878 0.031 1.00 0.00 C ATOM 0 H THR A 4 -1.562 10.023 -1.048 1.00 0.00 H new ATOM 0 HA THR A 4 0.222 10.948 -3.288 1.00 0.00 H new ATOM 0 HB THR A 4 -0.576 12.828 -1.648 1.00 0.00 H new ATOM 0 HG1 THR A 4 1.608 13.601 -1.458 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.545 12.815 0.561 1.00 0.00 H new ATOM 0 HG22 THR A 4 -0.550 11.423 0.387 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.207 11.200 0.215 1.00 0.00 H new ATOM 63 N LYS A 5 2.164 10.082 -1.388 1.00 0.00 N ATOM 64 CA LYS A 5 3.117 9.056 -0.876 1.00 0.00 C ATOM 65 C LYS A 5 3.265 9.181 0.642 1.00 0.00 C ATOM 66 O LYS A 5 2.675 10.042 1.264 1.00 0.00 O ATOM 67 CB LYS A 5 4.443 9.364 -1.573 1.00 0.00 C ATOM 68 CG LYS A 5 4.344 8.984 -3.051 1.00 0.00 C ATOM 69 CD LYS A 5 5.732 9.050 -3.689 1.00 0.00 C ATOM 70 CE LYS A 5 6.333 7.645 -3.754 1.00 0.00 C ATOM 71 NZ LYS A 5 7.063 7.600 -5.052 1.00 0.00 N ATOM 0 H LYS A 5 2.542 11.027 -1.462 1.00 0.00 H new ATOM 0 HA LYS A 5 2.777 8.040 -1.078 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.680 10.423 -1.474 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.253 8.810 -1.098 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.933 7.980 -3.152 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.663 9.661 -3.567 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.663 9.474 -4.691 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.379 9.707 -3.109 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.006 7.464 -2.916 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.557 6.881 -3.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.504 6.665 -5.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.396 7.769 -5.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.800 8.334 -5.062 1.00 0.00 H new ATOM 85 N CYS A 6 4.049 8.329 1.245 1.00 0.00 N ATOM 86 CA CYS A 6 4.233 8.401 2.722 1.00 0.00 C ATOM 87 C CYS A 6 5.610 8.983 3.057 1.00 0.00 C ATOM 88 O CYS A 6 6.160 9.770 2.312 1.00 0.00 O ATOM 89 CB CYS A 6 4.131 6.954 3.204 1.00 0.00 C ATOM 90 SG CYS A 6 2.564 6.241 2.645 1.00 0.00 S ATOM 0 H CYS A 6 4.570 7.586 0.778 1.00 0.00 H new ATOM 0 HA CYS A 6 3.493 9.043 3.199 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.967 6.371 2.817 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.192 6.917 4.292 1.00 0.00 H new ATOM 0 HG CYS A 6 2.699 4.956 2.499 1.00 0.00 H new ATOM 95 N SER A 7 6.170 8.604 4.173 1.00 0.00 N ATOM 96 CA SER A 7 7.509 9.136 4.555 1.00 0.00 C ATOM 97 C SER A 7 8.560 8.023 4.486 1.00 0.00 C ATOM 98 O SER A 7 8.304 6.945 3.989 1.00 0.00 O ATOM 99 CB SER A 7 7.344 9.630 5.991 1.00 0.00 C ATOM 100 OG SER A 7 6.095 10.295 6.117 1.00 0.00 O ATOM 0 H SER A 7 5.758 7.949 4.837 1.00 0.00 H new ATOM 0 HA SER A 7 7.844 9.930 3.888 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.394 8.791 6.685 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.158 10.307 6.251 1.00 0.00 H new ATOM 0 HG SER A 7 5.985 10.612 7.038 1.00 0.00 H new ATOM 106 N SER A 8 9.741 8.278 4.981 1.00 0.00 N ATOM 107 CA SER A 8 10.806 7.236 4.943 1.00 0.00 C ATOM 108 C SER A 8 10.700 6.327 6.171 1.00 0.00 C ATOM 109 O SER A 8 11.599 5.567 6.471 1.00 0.00 O ATOM 110 CB SER A 8 12.121 8.013 4.963 1.00 0.00 C ATOM 111 OG SER A 8 13.062 7.367 4.116 1.00 0.00 O ATOM 0 H SER A 8 10.014 9.162 5.410 1.00 0.00 H new ATOM 0 HA SER A 8 10.725 6.595 4.065 1.00 0.00 H new ATOM 0 HB2 SER A 8 11.956 9.037 4.628 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.508 8.068 5.980 1.00 0.00 H new ATOM 0 HG SER A 8 13.906 7.864 4.126 1.00 0.00 H new ATOM 117 N ASP A 9 9.609 6.400 6.882 1.00 0.00 N ATOM 118 CA ASP A 9 9.448 5.539 8.089 1.00 0.00 C ATOM 119 C ASP A 9 8.103 4.808 8.042 1.00 0.00 C ATOM 120 O ASP A 9 7.586 4.374 9.052 1.00 0.00 O ATOM 121 CB ASP A 9 9.492 6.505 9.272 1.00 0.00 C ATOM 122 CG ASP A 9 10.695 6.173 10.158 1.00 0.00 C ATOM 123 OD1 ASP A 9 10.660 5.142 10.808 1.00 0.00 O ATOM 124 OD2 ASP A 9 11.630 6.957 10.171 1.00 0.00 O ATOM 0 H ASP A 9 8.823 7.017 6.680 1.00 0.00 H new ATOM 0 HA ASP A 9 10.222 4.775 8.158 1.00 0.00 H new ATOM 0 HB2 ASP A 9 9.563 7.532 8.914 1.00 0.00 H new ATOM 0 HB3 ASP A 9 8.570 6.432 9.849 1.00 0.00 H new ATOM 129 N MET A 10 7.535 4.666 6.876 1.00 0.00 N ATOM 130 CA MET A 10 6.225 3.963 6.765 1.00 0.00 C ATOM 131 C MET A 10 6.314 2.843 5.723 1.00 0.00 C ATOM 132 O MET A 10 5.340 2.181 5.425 1.00 0.00 O ATOM 133 CB MET A 10 5.235 5.037 6.313 1.00 0.00 C ATOM 134 CG MET A 10 3.853 4.411 6.125 1.00 0.00 C ATOM 135 SD MET A 10 2.617 5.406 6.997 1.00 0.00 S ATOM 136 CE MET A 10 2.549 4.411 8.507 1.00 0.00 C ATOM 0 H MET A 10 7.921 5.006 5.995 1.00 0.00 H new ATOM 0 HA MET A 10 5.923 3.501 7.705 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.186 5.836 7.053 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.572 5.487 5.379 1.00 0.00 H new ATOM 0 HG2 MET A 10 3.608 4.355 5.064 1.00 0.00 H new ATOM 0 HG3 MET A 10 3.849 3.390 6.507 1.00 0.00 H new ATOM 0 HE1 MET A 10 1.833 4.851 9.201 1.00 0.00 H new ATOM 0 HE2 MET A 10 2.238 3.396 8.260 1.00 0.00 H new ATOM 0 HE3 MET A 10 3.535 4.385 8.971 1.00 0.00 H new ATOM 146 N ASN A 11 7.475 2.628 5.168 1.00 0.00 N ATOM 147 CA ASN A 11 7.625 1.552 4.147 1.00 0.00 C ATOM 148 C ASN A 11 7.904 0.212 4.832 1.00 0.00 C ATOM 149 O ASN A 11 8.814 -0.506 4.466 1.00 0.00 O ATOM 150 CB ASN A 11 8.821 1.978 3.295 1.00 0.00 C ATOM 151 CG ASN A 11 10.063 2.093 4.180 1.00 0.00 C ATOM 152 OD1 ASN A 11 10.624 3.259 4.350 1.00 0.00 O flip ATOM 153 ND2 ASN A 11 10.530 1.110 4.722 1.00 0.00 N flip ATOM 0 H ASN A 11 8.326 3.150 5.377 1.00 0.00 H new ATOM 0 HA ASN A 11 6.724 1.422 3.547 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.993 1.251 2.501 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.615 2.934 2.813 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.092 0.198 4.590 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.360 1.197 5.309 1.00 0.00 H new ATOM 160 N GLY A 12 7.129 -0.130 5.825 1.00 0.00 N ATOM 161 CA GLY A 12 7.350 -1.422 6.534 1.00 0.00 C ATOM 162 C GLY A 12 6.052 -2.232 6.546 1.00 0.00 C ATOM 163 O GLY A 12 5.980 -3.296 7.129 1.00 0.00 O ATOM 0 H GLY A 12 6.352 0.430 6.176 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.139 -1.989 6.040 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.683 -1.235 7.555 1.00 0.00 H new ATOM 167 N TYR A 13 5.024 -1.740 5.909 1.00 0.00 N ATOM 168 CA TYR A 13 3.734 -2.488 5.888 1.00 0.00 C ATOM 169 C TYR A 13 3.567 -3.219 4.555 1.00 0.00 C ATOM 170 O TYR A 13 3.243 -4.389 4.514 1.00 0.00 O ATOM 171 CB TYR A 13 2.651 -1.421 6.050 1.00 0.00 C ATOM 172 CG TYR A 13 1.295 -2.079 6.038 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.994 -3.065 6.985 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.338 -1.708 5.086 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.261 -3.680 6.979 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.919 -2.324 5.080 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.219 -3.311 6.028 1.00 0.00 C ATOM 178 OH TYR A 13 -2.457 -3.918 6.023 1.00 0.00 O ATOM 0 H TYR A 13 5.021 -0.854 5.403 1.00 0.00 H new ATOM 0 HA TYR A 13 3.684 -3.242 6.673 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.796 -0.879 6.984 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.720 -0.691 5.244 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.732 -3.350 7.720 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.570 -0.946 4.356 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.492 -4.441 7.709 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.657 -2.039 4.345 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.497 -4.573 5.295 1.00 0.00 H new ATOM 188 N CYS A 14 3.780 -2.537 3.465 1.00 0.00 N ATOM 189 CA CYS A 14 3.628 -3.195 2.136 1.00 0.00 C ATOM 190 C CYS A 14 4.997 -3.480 1.516 1.00 0.00 C ATOM 191 O CYS A 14 5.753 -2.578 1.211 1.00 0.00 O ATOM 192 CB CYS A 14 2.850 -2.198 1.276 1.00 0.00 C ATOM 193 SG CYS A 14 3.717 -0.609 1.247 1.00 0.00 S ATOM 0 H CYS A 14 4.052 -1.554 3.436 1.00 0.00 H new ATOM 0 HA CYS A 14 3.113 -4.152 2.216 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.743 -2.583 0.262 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.844 -2.067 1.675 1.00 0.00 H new ATOM 0 HG CYS A 14 2.926 0.309 0.776 1.00 0.00 H new ATOM 198 N LEU A 15 5.320 -4.729 1.324 1.00 0.00 N ATOM 199 CA LEU A 15 6.639 -5.074 0.720 1.00 0.00 C ATOM 200 C LEU A 15 6.525 -5.159 -0.805 1.00 0.00 C ATOM 201 O LEU A 15 7.418 -4.759 -1.525 1.00 0.00 O ATOM 202 CB LEU A 15 7.008 -6.449 1.290 1.00 0.00 C ATOM 203 CG LEU A 15 6.868 -6.463 2.818 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.721 -7.596 3.389 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.343 -5.130 3.405 1.00 0.00 C ATOM 0 H LEU A 15 4.728 -5.526 1.559 1.00 0.00 H new ATOM 0 HA LEU A 15 7.391 -4.319 0.949 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.363 -7.213 0.855 1.00 0.00 H new ATOM 0 HB3 LEU A 15 8.032 -6.700 1.012 1.00 0.00 H new ATOM 0 HG LEU A 15 5.821 -6.614 3.079 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.626 -7.611 4.475 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.381 -8.548 2.981 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.765 -7.437 3.118 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.239 -5.152 4.490 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.389 -4.970 3.144 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.740 -4.318 2.999 1.00 0.00 H new ATOM 217 N HIS A 16 5.445 -5.698 -1.305 1.00 0.00 N ATOM 218 CA HIS A 16 5.295 -5.830 -2.784 1.00 0.00 C ATOM 219 C HIS A 16 4.207 -4.886 -3.300 1.00 0.00 C ATOM 220 O HIS A 16 3.202 -5.314 -3.831 1.00 0.00 O ATOM 221 CB HIS A 16 4.900 -7.294 -2.989 1.00 0.00 C ATOM 222 CG HIS A 16 5.822 -8.157 -2.167 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.577 -8.421 -0.829 1.00 0.00 N ATOM 224 CD2 HIS A 16 7.004 -8.787 -2.464 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.590 -9.174 -0.369 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.489 -9.429 -1.325 1.00 0.00 N ATOM 0 H HIS A 16 4.662 -6.052 -0.755 1.00 0.00 H new ATOM 0 HA HIS A 16 6.203 -5.567 -3.327 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.864 -7.453 -2.688 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.970 -7.561 -4.043 1.00 0.00 H new ATOM 0 HD1 HIS A 16 4.772 -8.101 -0.290 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.485 -8.786 -3.431 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.668 -9.530 0.648 1.00 0.00 H new ATOM 234 N GLY A 17 4.404 -3.603 -3.152 1.00 0.00 N ATOM 235 CA GLY A 17 3.381 -2.634 -3.637 1.00 0.00 C ATOM 236 C GLY A 17 3.908 -1.206 -3.498 1.00 0.00 C ATOM 237 O GLY A 17 5.097 -0.977 -3.391 1.00 0.00 O ATOM 0 H GLY A 17 5.227 -3.186 -2.717 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.137 -2.841 -4.679 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.460 -2.748 -3.065 1.00 0.00 H new ATOM 241 N GLN A 18 3.029 -0.241 -3.498 1.00 0.00 N ATOM 242 CA GLN A 18 3.471 1.176 -3.365 1.00 0.00 C ATOM 243 C GLN A 18 2.797 1.828 -2.155 1.00 0.00 C ATOM 244 O GLN A 18 1.614 1.662 -1.924 1.00 0.00 O ATOM 245 CB GLN A 18 3.024 1.860 -4.660 1.00 0.00 C ATOM 246 CG GLN A 18 4.222 2.004 -5.601 1.00 0.00 C ATOM 247 CD GLN A 18 3.836 2.889 -6.788 1.00 0.00 C ATOM 248 OE1 GLN A 18 3.089 2.474 -7.652 1.00 0.00 O ATOM 249 NE2 GLN A 18 4.318 4.099 -6.868 1.00 0.00 N ATOM 0 H GLN A 18 2.021 -0.374 -3.585 1.00 0.00 H new ATOM 0 HA GLN A 18 4.547 1.258 -3.214 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.239 1.276 -5.140 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.602 2.840 -4.439 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.066 2.441 -5.068 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.541 1.023 -5.954 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.945 4.447 -6.143 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.068 4.697 -7.656 1.00 0.00 H new ATOM 258 N CYS A 19 3.544 2.568 -1.378 1.00 0.00 N ATOM 259 CA CYS A 19 2.954 3.229 -0.179 1.00 0.00 C ATOM 260 C CYS A 19 2.306 4.561 -0.567 1.00 0.00 C ATOM 261 O CYS A 19 2.766 5.251 -1.456 1.00 0.00 O ATOM 262 CB CYS A 19 4.134 3.461 0.764 1.00 0.00 C ATOM 263 SG CYS A 19 3.553 3.431 2.477 1.00 0.00 S ATOM 0 H CYS A 19 4.538 2.743 -1.523 1.00 0.00 H new ATOM 0 HA CYS A 19 2.174 2.623 0.282 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.891 2.692 0.612 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.605 4.419 0.545 1.00 0.00 H new ATOM 0 HG CYS A 19 2.619 2.536 2.603 1.00 0.00 H new ATOM 268 N ILE A 20 1.245 4.928 0.098 1.00 0.00 N ATOM 269 CA ILE A 20 0.564 6.216 -0.225 1.00 0.00 C ATOM 270 C ILE A 20 -0.261 6.692 0.977 1.00 0.00 C ATOM 271 O ILE A 20 -0.167 6.150 2.061 1.00 0.00 O ATOM 272 CB ILE A 20 -0.348 5.894 -1.410 1.00 0.00 C ATOM 273 CG1 ILE A 20 -1.254 4.725 -1.040 1.00 0.00 C ATOM 274 CG2 ILE A 20 0.499 5.521 -2.627 1.00 0.00 C ATOM 275 CD1 ILE A 20 -1.944 4.192 -2.298 1.00 0.00 C ATOM 0 H ILE A 20 0.819 4.391 0.853 1.00 0.00 H new ATOM 0 HA ILE A 20 1.271 7.012 -0.460 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.954 6.767 -1.652 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.670 3.934 -0.570 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.999 5.046 -0.312 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.155 5.292 -3.469 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.148 6.357 -2.888 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.108 4.648 -2.393 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.591 3.356 -2.032 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.541 4.984 -2.749 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.191 3.855 -3.011 1.00 0.00 H new ATOM 287 N TYR A 21 -1.067 7.705 0.796 1.00 0.00 N ATOM 288 CA TYR A 21 -1.894 8.217 1.930 1.00 0.00 C ATOM 289 C TYR A 21 -3.292 8.605 1.430 1.00 0.00 C ATOM 290 O TYR A 21 -3.439 9.259 0.418 1.00 0.00 O ATOM 291 CB TYR A 21 -1.129 9.442 2.439 1.00 0.00 C ATOM 292 CG TYR A 21 -2.045 10.314 3.263 1.00 0.00 C ATOM 293 CD1 TYR A 21 -2.892 11.230 2.630 1.00 0.00 C ATOM 294 CD2 TYR A 21 -2.039 10.213 4.659 1.00 0.00 C ATOM 295 CE1 TYR A 21 -3.736 12.045 3.394 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.884 11.027 5.423 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.732 11.943 4.791 1.00 0.00 C ATOM 298 OH TYR A 21 -4.564 12.747 5.543 1.00 0.00 O ATOM 0 H TYR A 21 -1.189 8.200 -0.087 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.042 7.476 2.715 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.276 9.125 3.040 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.732 10.010 1.597 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.895 11.308 1.553 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.383 9.507 5.147 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.390 12.752 2.906 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.881 10.948 6.500 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.372 12.953 5.029 1.00 0.00 H new ATOM 308 N LEU A 22 -4.321 8.199 2.128 1.00 0.00 N ATOM 309 CA LEU A 22 -5.708 8.539 1.677 1.00 0.00 C ATOM 310 C LEU A 22 -6.143 9.908 2.213 1.00 0.00 C ATOM 311 O LEU A 22 -5.970 10.215 3.376 1.00 0.00 O ATOM 312 CB LEU A 22 -6.598 7.435 2.254 1.00 0.00 C ATOM 313 CG LEU A 22 -7.023 6.478 1.138 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.068 7.154 0.251 1.00 0.00 C ATOM 315 CD2 LEU A 22 -5.804 6.103 0.292 1.00 0.00 C ATOM 0 H LEU A 22 -4.264 7.650 2.986 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.773 8.597 0.590 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.060 6.889 3.029 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.478 7.873 2.725 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.450 5.578 1.580 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.369 6.470 -0.543 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.939 7.418 0.851 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.643 8.056 -0.189 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.108 5.421 -0.502 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.375 7.004 -0.147 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.060 5.616 0.922 1.00 0.00 H new ATOM 327 N VAL A 23 -6.710 10.731 1.367 1.00 0.00 N ATOM 328 CA VAL A 23 -7.163 12.078 1.824 1.00 0.00 C ATOM 329 C VAL A 23 -8.619 12.026 2.302 1.00 0.00 C ATOM 330 O VAL A 23 -9.040 12.825 3.116 1.00 0.00 O ATOM 331 CB VAL A 23 -7.031 12.985 0.601 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.078 12.596 -0.444 1.00 0.00 C ATOM 333 CG2 VAL A 23 -7.250 14.437 1.030 1.00 0.00 C ATOM 0 H VAL A 23 -6.878 10.528 0.382 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.571 12.441 2.664 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.037 12.875 0.169 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.981 13.244 -1.315 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.924 11.560 -0.745 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.075 12.706 -0.018 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.157 15.091 0.163 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.246 14.543 1.460 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.503 14.713 1.774 1.00 0.00 H new ATOM 343 N ASP A 24 -9.389 11.088 1.818 1.00 0.00 N ATOM 344 CA ASP A 24 -10.809 10.992 2.267 1.00 0.00 C ATOM 345 C ASP A 24 -10.850 10.320 3.640 1.00 0.00 C ATOM 346 O ASP A 24 -11.830 10.385 4.356 1.00 0.00 O ATOM 347 CB ASP A 24 -11.505 10.125 1.218 1.00 0.00 C ATOM 348 CG ASP A 24 -10.854 8.741 1.184 1.00 0.00 C ATOM 349 OD1 ASP A 24 -10.890 8.065 2.199 1.00 0.00 O ATOM 350 OD2 ASP A 24 -10.328 8.380 0.143 1.00 0.00 O ATOM 0 H ASP A 24 -9.099 10.388 1.135 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.293 11.964 2.359 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -12.566 10.034 1.452 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -11.435 10.596 0.237 1.00 0.00 H new ATOM 355 N MET A 25 -9.770 9.694 4.010 1.00 0.00 N ATOM 356 CA MET A 25 -9.686 9.023 5.333 1.00 0.00 C ATOM 357 C MET A 25 -8.241 9.117 5.817 1.00 0.00 C ATOM 358 O MET A 25 -7.538 8.130 5.891 1.00 0.00 O ATOM 359 CB MET A 25 -10.085 7.571 5.077 1.00 0.00 C ATOM 360 CG MET A 25 -11.580 7.397 5.355 1.00 0.00 C ATOM 361 SD MET A 25 -12.291 6.259 4.139 1.00 0.00 S ATOM 362 CE MET A 25 -14.030 6.574 4.524 1.00 0.00 C ATOM 0 H MET A 25 -8.927 9.618 3.440 1.00 0.00 H new ATOM 0 HA MET A 25 -10.329 9.470 6.091 1.00 0.00 H new ATOM 0 HB2 MET A 25 -9.862 7.298 4.046 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.505 6.905 5.716 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.731 7.010 6.363 1.00 0.00 H new ATOM 0 HG3 MET A 25 -12.085 8.362 5.305 1.00 0.00 H new ATOM 0 HE1 MET A 25 -14.662 5.964 3.878 1.00 0.00 H new ATOM 0 HE2 MET A 25 -14.224 6.320 5.566 1.00 0.00 H new ATOM 0 HE3 MET A 25 -14.254 7.628 4.360 1.00 0.00 H new ATOM 372 N SER A 26 -7.798 10.317 6.110 1.00 0.00 N ATOM 373 CA SER A 26 -6.390 10.543 6.561 1.00 0.00 C ATOM 374 C SER A 26 -5.829 9.323 7.293 1.00 0.00 C ATOM 375 O SER A 26 -5.917 9.206 8.500 1.00 0.00 O ATOM 376 CB SER A 26 -6.471 11.746 7.499 1.00 0.00 C ATOM 377 OG SER A 26 -7.513 11.538 8.443 1.00 0.00 O ATOM 0 H SER A 26 -8.364 11.163 6.054 1.00 0.00 H new ATOM 0 HA SER A 26 -5.721 10.715 5.718 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.520 11.884 8.014 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.659 12.655 6.928 1.00 0.00 H new ATOM 0 HG SER A 26 -7.399 10.663 8.869 1.00 0.00 H new ATOM 383 N GLN A 27 -5.244 8.418 6.558 1.00 0.00 N ATOM 384 CA GLN A 27 -4.660 7.199 7.181 1.00 0.00 C ATOM 385 C GLN A 27 -3.640 6.572 6.224 1.00 0.00 C ATOM 386 O GLN A 27 -3.492 6.999 5.093 1.00 0.00 O ATOM 387 CB GLN A 27 -5.844 6.256 7.417 1.00 0.00 C ATOM 388 CG GLN A 27 -6.242 5.582 6.101 1.00 0.00 C ATOM 389 CD GLN A 27 -7.761 5.415 6.053 1.00 0.00 C ATOM 390 OE1 GLN A 27 -8.340 5.313 4.990 1.00 0.00 O ATOM 391 NE2 GLN A 27 -8.436 5.382 7.170 1.00 0.00 N ATOM 0 H GLN A 27 -5.145 8.472 5.544 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.136 7.414 8.112 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.577 5.501 8.157 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.689 6.813 7.821 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.905 6.182 5.256 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.756 4.610 6.016 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.950 5.468 8.062 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.450 5.271 7.150 1.00 0.00 H new ATOM 400 N ASN A 28 -2.938 5.569 6.667 1.00 0.00 N ATOM 401 CA ASN A 28 -1.926 4.922 5.784 1.00 0.00 C ATOM 402 C ASN A 28 -2.610 4.004 4.766 1.00 0.00 C ATOM 403 O ASN A 28 -3.514 3.261 5.091 1.00 0.00 O ATOM 404 CB ASN A 28 -1.039 4.108 6.728 1.00 0.00 C ATOM 405 CG ASN A 28 -0.208 3.112 5.918 1.00 0.00 C ATOM 406 OD1 ASN A 28 0.754 3.486 5.276 1.00 0.00 O ATOM 407 ND2 ASN A 28 -0.540 1.850 5.919 1.00 0.00 N ATOM 0 H ASN A 28 -3.020 5.168 7.601 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.354 5.653 5.213 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.383 4.772 7.290 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.654 3.578 7.455 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.008 1.178 5.381 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -1.347 1.535 6.458 1.00 0.00 H new ATOM 414 N TYR A 29 -2.176 4.051 3.537 1.00 0.00 N ATOM 415 CA TYR A 29 -2.787 3.185 2.489 1.00 0.00 C ATOM 416 C TYR A 29 -1.685 2.559 1.632 1.00 0.00 C ATOM 417 O TYR A 29 -0.602 3.094 1.523 1.00 0.00 O ATOM 418 CB TYR A 29 -3.646 4.129 1.655 1.00 0.00 C ATOM 419 CG TYR A 29 -4.409 3.342 0.616 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.729 2.747 -0.454 1.00 0.00 C ATOM 421 CD2 TYR A 29 -5.798 3.214 0.720 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.439 2.024 -1.420 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.509 2.492 -0.245 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.830 1.896 -1.315 1.00 0.00 C ATOM 425 OH TYR A 29 -6.531 1.185 -2.267 1.00 0.00 O ATOM 0 H TYR A 29 -1.421 4.655 3.212 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.373 2.367 2.907 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.341 4.668 2.299 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.017 4.875 1.170 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.657 2.846 -0.534 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.322 3.673 1.546 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.915 1.565 -2.245 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.582 2.394 -0.165 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.485 1.193 -2.044 1.00 0.00 H new ATOM 435 N CYS A 30 -1.939 1.431 1.029 1.00 0.00 N ATOM 436 CA CYS A 30 -0.882 0.794 0.193 1.00 0.00 C ATOM 437 C CYS A 30 -1.502 -0.085 -0.897 1.00 0.00 C ATOM 438 O CYS A 30 -2.250 -1.000 -0.619 1.00 0.00 O ATOM 439 CB CYS A 30 -0.075 -0.065 1.168 1.00 0.00 C ATOM 440 SG CYS A 30 1.245 0.930 1.904 1.00 0.00 S ATOM 0 H CYS A 30 -2.824 0.926 1.077 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.268 1.536 -0.317 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.727 -0.457 1.949 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.350 -0.923 0.647 1.00 0.00 H new ATOM 0 HG CYS A 30 2.297 0.188 2.087 1.00 0.00 H new ATOM 445 N ARG A 31 -1.180 0.173 -2.138 1.00 0.00 N ATOM 446 CA ARG A 31 -1.734 -0.665 -3.240 1.00 0.00 C ATOM 447 C ARG A 31 -0.655 -1.634 -3.722 1.00 0.00 C ATOM 448 O ARG A 31 0.299 -1.245 -4.367 1.00 0.00 O ATOM 449 CB ARG A 31 -2.117 0.315 -4.349 1.00 0.00 C ATOM 450 CG ARG A 31 -2.448 -0.465 -5.624 1.00 0.00 C ATOM 451 CD ARG A 31 -3.606 -1.429 -5.352 1.00 0.00 C ATOM 452 NE ARG A 31 -4.826 -0.575 -5.357 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.519 -0.431 -6.453 1.00 0.00 C ATOM 454 NH1 ARG A 31 -4.915 -0.415 -7.610 1.00 0.00 N ATOM 455 NH2 ARG A 31 -6.817 -0.305 -6.394 1.00 0.00 N ATOM 0 H ARG A 31 -0.559 0.926 -2.434 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.594 -1.257 -2.926 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.975 0.912 -4.041 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.297 1.008 -4.536 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.716 0.224 -6.425 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.572 -1.019 -5.961 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.663 -2.204 -6.117 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.482 -1.935 -4.395 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.120 -0.102 -4.502 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.901 -0.515 -7.657 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.457 -0.302 -8.467 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.290 -0.319 -5.491 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.358 -0.192 -7.251 1.00 0.00 H new ATOM 469 N CYS A 32 -0.784 -2.886 -3.395 1.00 0.00 N ATOM 470 CA CYS A 32 0.249 -3.877 -3.809 1.00 0.00 C ATOM 471 C CYS A 32 -0.317 -4.839 -4.855 1.00 0.00 C ATOM 472 O CYS A 32 -1.348 -4.591 -5.446 1.00 0.00 O ATOM 473 CB CYS A 32 0.600 -4.611 -2.513 1.00 0.00 C ATOM 474 SG CYS A 32 0.934 -3.396 -1.211 1.00 0.00 S ATOM 0 H CYS A 32 -1.562 -3.269 -2.857 1.00 0.00 H new ATOM 0 HA CYS A 32 1.121 -3.413 -4.270 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.222 -5.263 -2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.472 -5.247 -2.666 1.00 0.00 H new ATOM 0 HG CYS A 32 0.981 -3.996 -0.059 1.00 0.00 H new ATOM 479 N GLU A 33 0.352 -5.935 -5.091 1.00 0.00 N ATOM 480 CA GLU A 33 -0.148 -6.905 -6.100 1.00 0.00 C ATOM 481 C GLU A 33 -1.285 -7.730 -5.499 1.00 0.00 C ATOM 482 O GLU A 33 -1.128 -8.374 -4.481 1.00 0.00 O ATOM 483 CB GLU A 33 1.058 -7.789 -6.424 1.00 0.00 C ATOM 484 CG GLU A 33 0.586 -9.073 -7.107 1.00 0.00 C ATOM 485 CD GLU A 33 1.764 -9.731 -7.825 1.00 0.00 C ATOM 486 OE1 GLU A 33 2.871 -9.638 -7.318 1.00 0.00 O ATOM 487 OE2 GLU A 33 1.542 -10.318 -8.872 1.00 0.00 O ATOM 0 H GLU A 33 1.222 -6.198 -4.628 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.543 -6.422 -6.994 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.750 -7.253 -7.074 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.601 -8.030 -5.510 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.168 -9.758 -6.369 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.208 -8.848 -7.819 1.00 0.00 H new ATOM 494 N VAL A 34 -2.430 -7.711 -6.122 1.00 0.00 N ATOM 495 CA VAL A 34 -3.580 -8.489 -5.584 1.00 0.00 C ATOM 496 C VAL A 34 -3.259 -9.984 -5.632 1.00 0.00 C ATOM 497 O VAL A 34 -3.960 -10.800 -5.067 1.00 0.00 O ATOM 498 CB VAL A 34 -4.759 -8.155 -6.500 1.00 0.00 C ATOM 499 CG1 VAL A 34 -6.055 -8.645 -5.857 1.00 0.00 C ATOM 500 CG2 VAL A 34 -4.845 -6.638 -6.702 1.00 0.00 C ATOM 0 H VAL A 34 -2.619 -7.191 -6.979 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.801 -8.241 -4.546 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.614 -8.644 -7.463 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.896 -8.408 -6.508 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.003 -9.724 -5.710 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.192 -8.153 -4.894 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.686 -6.405 -7.355 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.988 -6.150 -5.738 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.922 -6.279 -7.157 1.00 0.00 H new ATOM 510 N GLY A 35 -2.196 -10.347 -6.297 1.00 0.00 N ATOM 511 CA GLY A 35 -1.819 -11.785 -6.378 1.00 0.00 C ATOM 512 C GLY A 35 -1.365 -12.269 -5.000 1.00 0.00 C ATOM 513 O GLY A 35 -1.136 -13.444 -4.790 1.00 0.00 O ATOM 0 H GLY A 35 -1.572 -9.707 -6.788 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.668 -12.376 -6.722 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.019 -11.922 -7.106 1.00 0.00 H new ATOM 517 N TYR A 36 -1.239 -11.376 -4.055 1.00 0.00 N ATOM 518 CA TYR A 36 -0.807 -11.794 -2.692 1.00 0.00 C ATOM 519 C TYR A 36 -2.000 -12.386 -1.940 1.00 0.00 C ATOM 520 O TYR A 36 -3.133 -12.240 -2.352 1.00 0.00 O ATOM 521 CB TYR A 36 -0.295 -10.515 -2.020 1.00 0.00 C ATOM 522 CG TYR A 36 1.214 -10.544 -2.015 1.00 0.00 C ATOM 523 CD1 TYR A 36 1.933 -10.033 -3.106 1.00 0.00 C ATOM 524 CD2 TYR A 36 1.895 -11.107 -0.929 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.331 -10.083 -3.105 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.293 -11.160 -0.934 1.00 0.00 C ATOM 527 CZ TYR A 36 4.010 -10.649 -2.020 1.00 0.00 C ATOM 528 OH TYR A 36 5.385 -10.711 -2.026 1.00 0.00 O ATOM 0 H TYR A 36 -1.416 -10.378 -4.168 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.032 -12.560 -2.708 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.655 -9.636 -2.556 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.675 -10.445 -1.001 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.408 -9.602 -3.945 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.342 -11.500 -0.089 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.886 -9.685 -3.941 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.819 -11.596 -0.098 1.00 0.00 H new ATOM 0 HH TYR A 36 5.672 -11.622 -1.806 1.00 0.00 H new ATOM 538 N THR A 37 -1.765 -13.072 -0.854 1.00 0.00 N ATOM 539 CA THR A 37 -2.918 -13.683 -0.117 1.00 0.00 C ATOM 540 C THR A 37 -3.155 -12.990 1.225 1.00 0.00 C ATOM 541 O THR A 37 -3.559 -13.611 2.186 1.00 0.00 O ATOM 542 CB THR A 37 -2.537 -15.149 0.102 1.00 0.00 C ATOM 543 OG1 THR A 37 -3.343 -15.692 1.140 1.00 0.00 O ATOM 544 CG2 THR A 37 -1.062 -15.256 0.495 1.00 0.00 C ATOM 0 H THR A 37 -0.844 -13.236 -0.448 1.00 0.00 H new ATOM 0 HA THR A 37 -3.843 -13.579 -0.684 1.00 0.00 H new ATOM 0 HB THR A 37 -2.699 -15.703 -0.822 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.112 -15.265 1.991 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.801 -16.303 0.648 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.443 -14.841 -0.300 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.890 -14.700 1.417 1.00 0.00 H new ATOM 552 N GLY A 38 -2.921 -11.712 1.302 1.00 0.00 N ATOM 553 CA GLY A 38 -3.153 -11.003 2.593 1.00 0.00 C ATOM 554 C GLY A 38 -3.284 -9.501 2.350 1.00 0.00 C ATOM 555 O GLY A 38 -2.834 -8.980 1.349 1.00 0.00 O ATOM 0 H GLY A 38 -2.582 -11.130 0.536 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.058 -11.383 3.068 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.327 -11.198 3.278 1.00 0.00 H new ATOM 559 N VAL A 39 -3.883 -8.795 3.272 1.00 0.00 N ATOM 560 CA VAL A 39 -4.025 -7.320 3.110 1.00 0.00 C ATOM 561 C VAL A 39 -2.747 -6.630 3.598 1.00 0.00 C ATOM 562 O VAL A 39 -2.704 -5.430 3.784 1.00 0.00 O ATOM 563 CB VAL A 39 -5.217 -6.932 3.986 1.00 0.00 C ATOM 564 CG1 VAL A 39 -4.814 -7.002 5.461 1.00 0.00 C ATOM 565 CG2 VAL A 39 -5.653 -5.505 3.646 1.00 0.00 C ATOM 0 H VAL A 39 -4.280 -9.177 4.130 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.181 -7.024 2.073 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.042 -7.621 3.802 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.664 -6.725 6.084 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.501 -8.017 5.705 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -3.989 -6.314 5.646 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.503 -5.226 4.269 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.827 -4.818 3.830 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.941 -5.453 2.596 1.00 0.00 H new ATOM 575 N ARG A 40 -1.706 -7.391 3.802 1.00 0.00 N ATOM 576 CA ARG A 40 -0.419 -6.802 4.274 1.00 0.00 C ATOM 577 C ARG A 40 0.618 -6.836 3.151 1.00 0.00 C ATOM 578 O ARG A 40 1.608 -6.131 3.188 1.00 0.00 O ATOM 579 CB ARG A 40 0.021 -7.674 5.446 1.00 0.00 C ATOM 580 CG ARG A 40 1.304 -7.092 6.037 1.00 0.00 C ATOM 581 CD ARG A 40 2.051 -8.173 6.814 1.00 0.00 C ATOM 582 NE ARG A 40 2.034 -9.373 5.931 1.00 0.00 N ATOM 583 CZ ARG A 40 2.149 -10.565 6.451 1.00 0.00 C ATOM 584 NH1 ARG A 40 3.180 -10.856 7.196 1.00 0.00 N ATOM 585 NH2 ARG A 40 1.234 -11.467 6.223 1.00 0.00 N ATOM 0 H ARG A 40 -1.691 -8.401 3.661 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.529 -5.759 4.572 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -0.761 -7.710 6.204 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.190 -8.698 5.112 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.937 -6.700 5.241 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.066 -6.257 6.695 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.072 -7.863 7.037 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.565 -8.379 7.768 1.00 0.00 H new ATOM 0 HE ARG A 40 1.933 -9.263 4.922 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.897 -10.152 7.372 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.269 -11.787 7.602 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.429 -11.241 5.639 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.324 -12.398 6.629 1.00 0.00 H new ATOM 599 N CYS A 41 0.394 -7.638 2.147 1.00 0.00 N ATOM 600 CA CYS A 41 1.362 -7.701 1.013 1.00 0.00 C ATOM 601 C CYS A 41 2.736 -8.161 1.503 1.00 0.00 C ATOM 602 O CYS A 41 3.725 -7.471 1.354 1.00 0.00 O ATOM 603 CB CYS A 41 1.419 -6.272 0.478 1.00 0.00 C ATOM 604 SG CYS A 41 -0.270 -5.654 0.256 1.00 0.00 S ATOM 0 H CYS A 41 -0.416 -8.252 2.062 1.00 0.00 H new ATOM 0 HA CYS A 41 1.060 -8.413 0.245 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.965 -5.632 1.171 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.956 -6.247 -0.470 1.00 0.00 H new ATOM 0 HG CYS A 41 -0.242 -4.552 -0.433 1.00 0.00 H new ATOM 609 N GLU A 42 2.799 -9.324 2.090 1.00 0.00 N ATOM 610 CA GLU A 42 4.108 -9.837 2.592 1.00 0.00 C ATOM 611 C GLU A 42 4.296 -11.323 2.243 1.00 0.00 C ATOM 612 O GLU A 42 5.403 -11.823 2.238 1.00 0.00 O ATOM 613 CB GLU A 42 4.049 -9.654 4.105 1.00 0.00 C ATOM 614 CG GLU A 42 5.465 -9.676 4.682 1.00 0.00 C ATOM 615 CD GLU A 42 5.738 -8.356 5.405 1.00 0.00 C ATOM 616 OE1 GLU A 42 5.063 -7.386 5.100 1.00 0.00 O ATOM 617 OE2 GLU A 42 6.616 -8.338 6.252 1.00 0.00 O ATOM 0 H GLU A 42 2.002 -9.942 2.244 1.00 0.00 H new ATOM 0 HA GLU A 42 4.946 -9.306 2.139 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.561 -8.710 4.348 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.451 -10.447 4.554 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.575 -10.512 5.373 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.193 -9.824 3.884 1.00 0.00 H new ATOM 624 N HIS A 43 3.238 -12.036 1.946 1.00 0.00 N ATOM 625 CA HIS A 43 3.402 -13.477 1.601 1.00 0.00 C ATOM 626 C HIS A 43 2.719 -13.796 0.263 1.00 0.00 C ATOM 627 O HIS A 43 1.522 -13.625 0.090 1.00 0.00 O ATOM 628 CB HIS A 43 2.764 -14.261 2.754 1.00 0.00 C ATOM 629 CG HIS A 43 1.375 -13.757 3.035 1.00 0.00 C ATOM 630 ND1 HIS A 43 0.905 -12.547 3.483 1.00 0.00 N flip ATOM 631 CD2 HIS A 43 0.258 -14.561 2.880 1.00 0.00 C flip ATOM 632 CE1 HIS A 43 -0.480 -12.597 3.605 1.00 0.00 C flip ATOM 633 NE2 HIS A 43 -0.817 -13.833 3.229 1.00 0.00 N flip ATOM 0 H HIS A 43 2.280 -11.686 1.928 1.00 0.00 H new ATOM 0 HA HIS A 43 4.452 -13.745 1.480 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.728 -15.321 2.503 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.379 -14.166 3.649 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.252 -15.586 2.541 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.140 -11.807 3.933 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -1.775 -14.183 3.209 1.00 0.00 H new ATOM 641 N PHE A 44 3.494 -14.259 -0.684 1.00 0.00 N ATOM 642 CA PHE A 44 2.946 -14.602 -2.028 1.00 0.00 C ATOM 643 C PHE A 44 2.312 -15.995 -1.994 1.00 0.00 C ATOM 644 O PHE A 44 2.994 -16.998 -1.912 1.00 0.00 O ATOM 645 CB PHE A 44 4.175 -14.583 -2.943 1.00 0.00 C ATOM 646 CG PHE A 44 3.768 -14.614 -4.401 1.00 0.00 C ATOM 647 CD1 PHE A 44 2.894 -13.645 -4.916 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.282 -15.607 -5.243 1.00 0.00 C ATOM 649 CE1 PHE A 44 2.538 -13.672 -6.270 1.00 0.00 C ATOM 650 CE2 PHE A 44 3.924 -15.634 -6.596 1.00 0.00 C ATOM 651 CZ PHE A 44 3.053 -14.667 -7.109 1.00 0.00 C ATOM 0 H PHE A 44 4.497 -14.416 -0.580 1.00 0.00 H new ATOM 0 HA PHE A 44 2.169 -13.915 -2.364 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.766 -13.688 -2.746 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.811 -15.440 -2.721 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.496 -12.878 -4.268 1.00 0.00 H new ATOM 0 HD2 PHE A 44 4.956 -16.353 -4.848 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.866 -12.925 -6.667 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.320 -16.402 -7.244 1.00 0.00 H new ATOM 0 HZ PHE A 44 2.778 -14.688 -8.153 1.00 0.00 H new ATOM 661 N PHE A 45 1.010 -16.065 -2.051 1.00 0.00 N ATOM 662 CA PHE A 45 0.330 -17.392 -2.017 1.00 0.00 C ATOM 663 C PHE A 45 0.702 -18.202 -3.266 1.00 0.00 C ATOM 664 O PHE A 45 0.504 -19.400 -3.326 1.00 0.00 O ATOM 665 CB PHE A 45 -1.173 -17.048 -1.970 1.00 0.00 C ATOM 666 CG PHE A 45 -1.902 -17.570 -3.188 1.00 0.00 C ATOM 667 CD1 PHE A 45 -2.036 -18.948 -3.396 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.443 -16.667 -4.109 1.00 0.00 C ATOM 669 CE1 PHE A 45 -2.712 -19.422 -4.526 1.00 0.00 C ATOM 670 CE2 PHE A 45 -3.119 -17.140 -5.239 1.00 0.00 C ATOM 671 CZ PHE A 45 -3.254 -18.518 -5.448 1.00 0.00 C ATOM 0 H PHE A 45 0.387 -15.260 -2.120 1.00 0.00 H new ATOM 0 HA PHE A 45 0.621 -18.009 -1.167 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.616 -17.474 -1.070 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.298 -15.967 -1.906 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.618 -19.645 -2.685 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.339 -15.604 -3.948 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.816 -20.485 -4.687 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.537 -16.442 -5.950 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.776 -18.884 -6.320 1.00 0.00 H new ATOM 681 N LEU A 46 1.236 -17.553 -4.261 1.00 0.00 N ATOM 682 CA LEU A 46 1.618 -18.274 -5.507 1.00 0.00 C ATOM 683 C LEU A 46 3.123 -18.561 -5.514 1.00 0.00 C ATOM 684 O LEU A 46 3.747 -18.319 -6.533 1.00 0.00 O ATOM 685 CB LEU A 46 1.247 -17.317 -6.640 1.00 0.00 C ATOM 686 CG LEU A 46 -0.274 -17.253 -6.780 1.00 0.00 C ATOM 687 CD1 LEU A 46 -0.696 -15.815 -7.085 1.00 0.00 C ATOM 688 CD2 LEU A 46 -0.718 -18.170 -7.921 1.00 0.00 C ATOM 689 OXT LEU A 46 3.623 -19.017 -4.499 1.00 0.00 O ATOM 0 H LEU A 46 1.425 -16.551 -4.266 1.00 0.00 H new ATOM 0 HA LEU A 46 1.114 -19.236 -5.602 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.646 -16.323 -6.435 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.695 -17.654 -7.575 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.741 -17.578 -5.850 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.780 -15.768 -7.185 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.378 -15.162 -6.272 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.231 -15.489 -8.015 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.802 -18.126 -8.022 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.253 -17.844 -8.851 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.415 -19.194 -7.703 1.00 0.00 H new