USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 262 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 11 ASN : amide:sc= -0.236 K(o=-7.6,f=-6.1) USER MOD Set 1.2: A 40 GLN : amide:sc= -7.34! C(o=-7.6!,f=-3.4!) USER MOD Single : A 1 GLU N :NH3+ 166:sc= -0.0756 (180deg=-0.347) USER MOD Single : A 4 THR OG1 : rot 24:sc= 1.02 USER MOD Single : A 6 ASN : amide:sc= -0.156 X(o=-0.16,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= -2.56! USER MOD Single : A 13 GLN : amide:sc= -1.61 K(o=-1.6,f=-2.5!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -2.66! K(o=-2.7!,f=-1.8) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 47.045 10.173 2.504 1.00 0.00 N ATOM 2 CA GLU A 1 45.818 10.496 1.731 1.00 0.00 C ATOM 3 C GLU A 1 46.157 11.232 0.438 1.00 0.00 C ATOM 4 O GLU A 1 45.868 12.421 0.294 1.00 0.00 O ATOM 5 CB GLU A 1 44.902 11.355 2.607 1.00 0.00 C ATOM 6 CG GLU A 1 45.620 12.501 3.300 1.00 0.00 C ATOM 7 CD GLU A 1 44.668 13.433 4.024 1.00 0.00 C ATOM 8 OE1 GLU A 1 43.791 14.022 3.357 1.00 0.00 O ATOM 9 OE2 GLU A 1 44.799 13.573 5.258 1.00 0.00 O ATOM 0 H1 GLU A 1 46.783 9.893 3.471 1.00 0.00 H new ATOM 0 H2 GLU A 1 47.550 9.390 2.042 1.00 0.00 H new ATOM 0 H3 GLU A 1 47.662 11.009 2.541 1.00 0.00 H new ATOM 0 HA GLU A 1 45.314 9.570 1.456 1.00 0.00 H new ATOM 0 HB2 GLU A 1 44.100 11.760 1.991 1.00 0.00 H new ATOM 0 HB3 GLU A 1 44.436 10.721 3.361 1.00 0.00 H new ATOM 0 HG2 GLU A 1 46.339 12.097 4.013 1.00 0.00 H new ATOM 0 HG3 GLU A 1 46.187 13.068 2.562 1.00 0.00 H new ATOM 18 N CYS A 2 46.770 10.519 -0.500 1.00 0.00 N ATOM 19 CA CYS A 2 47.148 11.102 -1.782 1.00 0.00 C ATOM 20 C CYS A 2 46.333 10.487 -2.916 1.00 0.00 C ATOM 21 O CYS A 2 45.675 11.197 -3.677 1.00 0.00 O ATOM 22 CB CYS A 2 48.646 10.898 -2.034 1.00 0.00 C ATOM 23 SG CYS A 2 49.264 11.678 -3.561 1.00 0.00 S ATOM 0 H CYS A 2 47.016 9.535 -0.396 1.00 0.00 H new ATOM 0 HA CYS A 2 46.938 12.171 -1.750 1.00 0.00 H new ATOM 0 HB2 CYS A 2 49.203 11.296 -1.186 1.00 0.00 H new ATOM 0 HB3 CYS A 2 48.853 9.829 -2.077 1.00 0.00 H new ATOM 28 N ASP A 3 46.379 9.162 -3.021 1.00 0.00 N ATOM 29 CA ASP A 3 45.646 8.441 -4.062 1.00 0.00 C ATOM 30 C ASP A 3 45.907 6.934 -3.963 1.00 0.00 C ATOM 31 O ASP A 3 46.138 6.410 -2.874 1.00 0.00 O ATOM 32 CB ASP A 3 46.048 8.966 -5.445 1.00 0.00 C ATOM 33 CG ASP A 3 44.878 9.009 -6.410 1.00 0.00 C ATOM 34 OD1 ASP A 3 44.145 8.002 -6.499 1.00 0.00 O ATOM 35 OD2 ASP A 3 44.695 10.050 -7.074 1.00 0.00 O ATOM 0 H ASP A 3 46.918 8.562 -2.396 1.00 0.00 H new ATOM 0 HA ASP A 3 44.579 8.610 -3.918 1.00 0.00 H new ATOM 0 HB2 ASP A 3 46.468 9.967 -5.343 1.00 0.00 H new ATOM 0 HB3 ASP A 3 46.833 8.332 -5.857 1.00 0.00 H new ATOM 40 N THR A 4 45.881 6.241 -5.102 1.00 0.00 N ATOM 41 CA THR A 4 46.133 4.807 -5.133 1.00 0.00 C ATOM 42 C THR A 4 47.632 4.554 -5.197 1.00 0.00 C ATOM 43 O THR A 4 48.232 4.555 -6.273 1.00 0.00 O ATOM 44 CB THR A 4 45.434 4.164 -6.332 1.00 0.00 C ATOM 45 OG1 THR A 4 46.066 4.542 -7.542 1.00 0.00 O ATOM 46 CG2 THR A 4 43.971 4.535 -6.442 1.00 0.00 C ATOM 0 H THR A 4 45.687 6.654 -6.014 1.00 0.00 H new ATOM 0 HA THR A 4 45.732 4.358 -4.225 1.00 0.00 H new ATOM 0 HB THR A 4 45.507 3.089 -6.167 1.00 0.00 H new ATOM 0 HG1 THR A 4 46.993 4.801 -7.360 1.00 0.00 H new ATOM 0 HG21 THR A 4 43.536 4.045 -7.313 1.00 0.00 H new ATOM 0 HG22 THR A 4 43.445 4.212 -5.544 1.00 0.00 H new ATOM 0 HG23 THR A 4 43.877 5.616 -6.548 1.00 0.00 H new ATOM 54 N ILE A 5 48.228 4.348 -4.033 1.00 0.00 N ATOM 55 CA ILE A 5 49.654 4.105 -3.921 1.00 0.00 C ATOM 56 C ILE A 5 49.923 3.339 -2.649 1.00 0.00 C ATOM 57 O ILE A 5 50.508 3.850 -1.693 1.00 0.00 O ATOM 58 CB ILE A 5 50.450 5.408 -3.890 1.00 0.00 C ATOM 59 CG1 ILE A 5 49.937 6.317 -2.764 1.00 0.00 C ATOM 60 CG2 ILE A 5 50.381 6.103 -5.241 1.00 0.00 C ATOM 61 CD1 ILE A 5 48.803 7.232 -3.172 1.00 0.00 C ATOM 0 H ILE A 5 47.735 4.345 -3.140 1.00 0.00 H new ATOM 0 HA ILE A 5 49.969 3.535 -4.795 1.00 0.00 H new ATOM 0 HB ILE A 5 51.496 5.180 -3.686 1.00 0.00 H new ATOM 0 HG12 ILE A 5 49.605 5.695 -1.933 1.00 0.00 H new ATOM 0 HG13 ILE A 5 50.765 6.924 -2.397 1.00 0.00 H new ATOM 0 HG21 ILE A 5 50.953 7.030 -5.203 1.00 0.00 H new ATOM 0 HG22 ILE A 5 50.798 5.450 -6.008 1.00 0.00 H new ATOM 0 HG23 ILE A 5 49.342 6.328 -5.482 1.00 0.00 H new ATOM 0 HD11 ILE A 5 48.501 7.839 -2.319 1.00 0.00 H new ATOM 0 HD12 ILE A 5 49.134 7.883 -3.982 1.00 0.00 H new ATOM 0 HD13 ILE A 5 47.957 6.634 -3.510 1.00 0.00 H new ATOM 73 N ASN A 6 49.452 2.123 -2.640 1.00 0.00 N ATOM 74 CA ASN A 6 49.578 1.268 -1.488 1.00 0.00 C ATOM 75 C ASN A 6 50.925 0.557 -1.465 1.00 0.00 C ATOM 76 O ASN A 6 51.411 0.071 -2.487 1.00 0.00 O ATOM 77 CB ASN A 6 48.416 0.291 -1.491 1.00 0.00 C ATOM 78 CG ASN A 6 47.284 0.757 -0.600 1.00 0.00 C ATOM 79 OD1 ASN A 6 46.737 -0.013 0.191 1.00 0.00 O ATOM 80 ND2 ASN A 6 46.930 2.032 -0.726 1.00 0.00 N ATOM 0 H ASN A 6 48.970 1.695 -3.430 1.00 0.00 H new ATOM 0 HA ASN A 6 49.542 1.866 -0.577 1.00 0.00 H new ATOM 0 HB2 ASN A 6 48.049 0.167 -2.510 1.00 0.00 H new ATOM 0 HB3 ASN A 6 48.763 -0.687 -1.156 1.00 0.00 H new ATOM 0 HD21 ASN A 6 46.176 2.411 -0.153 1.00 0.00 H new ATOM 0 HD22 ASN A 6 47.413 2.632 -1.395 1.00 0.00 H new ATOM 87 N CYS A 7 51.532 0.541 -0.282 1.00 0.00 N ATOM 88 CA CYS A 7 52.846 -0.062 -0.072 1.00 0.00 C ATOM 89 C CYS A 7 53.027 -1.374 -0.825 1.00 0.00 C ATOM 90 O CYS A 7 52.095 -2.166 -0.968 1.00 0.00 O ATOM 91 CB CYS A 7 53.081 -0.313 1.420 1.00 0.00 C ATOM 92 SG CYS A 7 53.594 1.150 2.382 1.00 0.00 S ATOM 0 H CYS A 7 51.126 0.947 0.561 1.00 0.00 H new ATOM 0 HA CYS A 7 53.574 0.649 -0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 7 52.164 -0.710 1.854 1.00 0.00 H new ATOM 0 HB3 CYS A 7 53.844 -1.084 1.527 1.00 0.00 H new ATOM 97 N GLU A 8 54.261 -1.606 -1.260 1.00 0.00 N ATOM 98 CA GLU A 8 54.622 -2.834 -1.955 1.00 0.00 C ATOM 99 C GLU A 8 55.154 -3.818 -0.929 1.00 0.00 C ATOM 100 O GLU A 8 55.236 -3.481 0.250 1.00 0.00 O ATOM 101 CB GLU A 8 55.686 -2.558 -3.021 1.00 0.00 C ATOM 102 CG GLU A 8 55.288 -1.479 -4.014 1.00 0.00 C ATOM 103 CD GLU A 8 54.122 -1.894 -4.892 1.00 0.00 C ATOM 104 OE1 GLU A 8 54.270 -2.876 -5.649 1.00 0.00 O ATOM 105 OE2 GLU A 8 53.063 -1.236 -4.821 1.00 0.00 O ATOM 0 H GLU A 8 55.034 -0.952 -1.141 1.00 0.00 H new ATOM 0 HA GLU A 8 53.746 -3.246 -2.457 1.00 0.00 H new ATOM 0 HB2 GLU A 8 56.613 -2.263 -2.529 1.00 0.00 H new ATOM 0 HB3 GLU A 8 55.893 -3.481 -3.563 1.00 0.00 H new ATOM 0 HG2 GLU A 8 55.024 -0.571 -3.472 1.00 0.00 H new ATOM 0 HG3 GLU A 8 56.144 -1.237 -4.644 1.00 0.00 H new ATOM 112 N ARG A 9 55.521 -5.024 -1.349 1.00 0.00 N ATOM 113 CA ARG A 9 56.041 -5.993 -0.394 1.00 0.00 C ATOM 114 C ARG A 9 57.304 -6.680 -0.868 1.00 0.00 C ATOM 115 O ARG A 9 57.393 -7.188 -1.986 1.00 0.00 O ATOM 116 CB ARG A 9 54.996 -7.039 -0.023 1.00 0.00 C ATOM 117 CG ARG A 9 53.659 -6.448 0.381 1.00 0.00 C ATOM 118 CD ARG A 9 52.520 -7.424 0.135 1.00 0.00 C ATOM 119 NE ARG A 9 51.243 -6.740 -0.057 1.00 0.00 N ATOM 120 CZ ARG A 9 50.867 -6.175 -1.202 1.00 0.00 C ATOM 121 NH1 ARG A 9 51.670 -6.206 -2.259 1.00 0.00 N ATOM 122 NH2 ARG A 9 49.686 -5.579 -1.291 1.00 0.00 N ATOM 0 H ARG A 9 55.471 -5.347 -2.315 1.00 0.00 H new ATOM 0 HA ARG A 9 56.296 -5.413 0.493 1.00 0.00 H new ATOM 0 HB2 ARG A 9 54.847 -7.707 -0.871 1.00 0.00 H new ATOM 0 HB3 ARG A 9 55.378 -7.646 0.798 1.00 0.00 H new ATOM 0 HG2 ARG A 9 53.685 -6.176 1.436 1.00 0.00 H new ATOM 0 HG3 ARG A 9 53.481 -5.531 -0.181 1.00 0.00 H new ATOM 0 HD2 ARG A 9 52.744 -8.027 -0.745 1.00 0.00 H new ATOM 0 HD3 ARG A 9 52.441 -8.109 0.979 1.00 0.00 H new ATOM 0 HE ARG A 9 50.601 -6.693 0.734 1.00 0.00 H new ATOM 0 HH11 ARG A 9 52.579 -6.664 -2.196 1.00 0.00 H new ATOM 0 HH12 ARG A 9 51.378 -5.772 -3.134 1.00 0.00 H new ATOM 0 HH21 ARG A 9 49.065 -5.553 -0.482 1.00 0.00 H new ATOM 0 HH22 ARG A 9 49.398 -5.146 -2.169 1.00 0.00 H new ATOM 136 N TYR A 10 58.265 -6.699 0.037 1.00 0.00 N ATOM 137 CA TYR A 10 59.552 -7.326 -0.183 1.00 0.00 C ATOM 138 C TYR A 10 59.501 -8.772 0.312 1.00 0.00 C ATOM 139 O TYR A 10 58.459 -9.422 0.214 1.00 0.00 O ATOM 140 CB TYR A 10 60.631 -6.512 0.537 1.00 0.00 C ATOM 141 CG TYR A 10 60.617 -6.640 2.026 1.00 0.00 C ATOM 142 CD1 TYR A 10 59.552 -6.170 2.763 1.00 0.00 C ATOM 143 CD2 TYR A 10 61.703 -7.175 2.699 1.00 0.00 C ATOM 144 CE1 TYR A 10 59.561 -6.222 4.129 1.00 0.00 C ATOM 145 CE2 TYR A 10 61.716 -7.244 4.074 1.00 0.00 C ATOM 146 CZ TYR A 10 60.644 -6.761 4.789 1.00 0.00 C ATOM 147 OH TYR A 10 60.657 -6.813 6.164 1.00 0.00 O ATOM 0 H TYR A 10 58.170 -6.273 0.959 1.00 0.00 H new ATOM 0 HA TYR A 10 59.796 -7.347 -1.245 1.00 0.00 H new ATOM 0 HB2 TYR A 10 61.609 -6.822 0.168 1.00 0.00 H new ATOM 0 HB3 TYR A 10 60.510 -5.461 0.275 1.00 0.00 H new ATOM 0 HD1 TYR A 10 58.696 -5.754 2.253 1.00 0.00 H new ATOM 0 HD2 TYR A 10 62.550 -7.542 2.138 1.00 0.00 H new ATOM 0 HE1 TYR A 10 58.720 -5.841 4.690 1.00 0.00 H new ATOM 0 HE2 TYR A 10 62.562 -7.675 4.588 1.00 0.00 H new ATOM 0 HH TYR A 10 61.493 -7.224 6.468 1.00 0.00 H new ATOM 157 N ASN A 11 60.607 -9.279 0.834 1.00 0.00 N ATOM 158 CA ASN A 11 60.645 -10.651 1.324 1.00 0.00 C ATOM 159 C ASN A 11 60.293 -10.738 2.812 1.00 0.00 C ATOM 160 O ASN A 11 61.147 -11.071 3.635 1.00 0.00 O ATOM 161 CB ASN A 11 62.030 -11.255 1.082 1.00 0.00 C ATOM 162 CG ASN A 11 62.357 -11.380 -0.393 1.00 0.00 C ATOM 163 OD1 ASN A 11 63.076 -10.551 -0.953 1.00 0.00 O ATOM 164 ND2 ASN A 11 61.829 -12.417 -1.031 1.00 0.00 N ATOM 0 H ASN A 11 61.484 -8.767 0.930 1.00 0.00 H new ATOM 0 HA ASN A 11 59.895 -11.217 0.772 1.00 0.00 H new ATOM 0 HB2 ASN A 11 62.784 -10.635 1.567 1.00 0.00 H new ATOM 0 HB3 ASN A 11 62.080 -12.240 1.547 1.00 0.00 H new ATOM 0 HD21 ASN A 11 62.013 -12.552 -2.025 1.00 0.00 H new ATOM 0 HD22 ASN A 11 61.239 -13.079 -0.527 1.00 0.00 H new ATOM 171 N GLY A 12 59.030 -10.464 3.160 1.00 0.00 N ATOM 172 CA GLY A 12 58.627 -10.558 4.556 1.00 0.00 C ATOM 173 C GLY A 12 57.585 -9.534 4.993 1.00 0.00 C ATOM 174 O GLY A 12 56.770 -9.820 5.869 1.00 0.00 O ATOM 0 H GLY A 12 58.294 -10.184 2.512 1.00 0.00 H new ATOM 0 HA2 GLY A 12 58.232 -11.557 4.739 1.00 0.00 H new ATOM 0 HA3 GLY A 12 59.511 -10.445 5.183 1.00 0.00 H new ATOM 178 N GLN A 13 57.616 -8.339 4.411 1.00 0.00 N ATOM 179 CA GLN A 13 56.673 -7.286 4.784 1.00 0.00 C ATOM 180 C GLN A 13 56.386 -6.382 3.594 1.00 0.00 C ATOM 181 O GLN A 13 56.564 -6.779 2.443 1.00 0.00 O ATOM 182 CB GLN A 13 57.243 -6.437 5.926 1.00 0.00 C ATOM 183 CG GLN A 13 58.103 -7.210 6.916 1.00 0.00 C ATOM 184 CD GLN A 13 57.280 -7.942 7.959 1.00 0.00 C ATOM 185 OE1 GLN A 13 57.434 -9.147 8.156 1.00 0.00 O ATOM 186 NE2 GLN A 13 56.400 -7.213 8.636 1.00 0.00 N ATOM 0 H GLN A 13 58.280 -8.075 3.683 1.00 0.00 H new ATOM 0 HA GLN A 13 55.749 -7.763 5.110 1.00 0.00 H new ATOM 0 HB2 GLN A 13 57.838 -5.629 5.500 1.00 0.00 H new ATOM 0 HB3 GLN A 13 56.417 -5.974 6.465 1.00 0.00 H new ATOM 0 HG2 GLN A 13 58.717 -7.929 6.374 1.00 0.00 H new ATOM 0 HG3 GLN A 13 58.784 -6.521 7.415 1.00 0.00 H new ATOM 0 HE21 GLN A 13 56.305 -6.216 8.440 1.00 0.00 H new ATOM 0 HE22 GLN A 13 55.819 -7.650 9.352 1.00 0.00 H new ATOM 195 N VAL A 14 55.956 -5.157 3.880 1.00 0.00 N ATOM 196 CA VAL A 14 55.663 -4.198 2.835 1.00 0.00 C ATOM 197 C VAL A 14 56.759 -3.144 2.739 1.00 0.00 C ATOM 198 O VAL A 14 56.967 -2.360 3.665 1.00 0.00 O ATOM 199 CB VAL A 14 54.301 -3.508 3.063 1.00 0.00 C ATOM 200 CG1 VAL A 14 53.186 -4.539 3.145 1.00 0.00 C ATOM 201 CG2 VAL A 14 54.333 -2.652 4.322 1.00 0.00 C ATOM 0 H VAL A 14 55.805 -4.811 4.827 1.00 0.00 H new ATOM 0 HA VAL A 14 55.617 -4.752 1.898 1.00 0.00 H new ATOM 0 HB VAL A 14 54.104 -2.855 2.213 1.00 0.00 H new ATOM 0 HG11 VAL A 14 52.234 -4.033 3.306 1.00 0.00 H new ATOM 0 HG12 VAL A 14 53.144 -5.104 2.214 1.00 0.00 H new ATOM 0 HG13 VAL A 14 53.380 -5.220 3.974 1.00 0.00 H new ATOM 0 HG21 VAL A 14 53.363 -2.175 4.463 1.00 0.00 H new ATOM 0 HG22 VAL A 14 54.557 -3.281 5.184 1.00 0.00 H new ATOM 0 HG23 VAL A 14 55.102 -1.886 4.222 1.00 0.00 H new ATOM 211 N CYS A 15 57.458 -3.133 1.611 1.00 0.00 N ATOM 212 CA CYS A 15 58.536 -2.179 1.385 1.00 0.00 C ATOM 213 C CYS A 15 59.683 -2.401 2.358 1.00 0.00 C ATOM 214 O CYS A 15 60.105 -1.479 3.058 1.00 0.00 O ATOM 215 CB CYS A 15 58.025 -0.754 1.536 1.00 0.00 C ATOM 216 SG CYS A 15 58.726 0.423 0.328 1.00 0.00 S ATOM 0 H CYS A 15 57.297 -3.776 0.836 1.00 0.00 H new ATOM 0 HA CYS A 15 58.901 -2.333 0.370 1.00 0.00 H new ATOM 0 HB2 CYS A 15 56.940 -0.756 1.437 1.00 0.00 H new ATOM 0 HB3 CYS A 15 58.252 -0.403 2.543 1.00 0.00 H new ATOM 221 N GLY A 16 60.179 -3.621 2.411 1.00 0.00 N ATOM 222 CA GLY A 16 61.275 -3.924 3.315 1.00 0.00 C ATOM 223 C GLY A 16 60.984 -3.466 4.734 1.00 0.00 C ATOM 224 O GLY A 16 61.890 -3.093 5.481 1.00 0.00 O ATOM 0 H GLY A 16 59.850 -4.407 1.851 1.00 0.00 H new ATOM 0 HA2 GLY A 16 61.462 -4.998 3.312 1.00 0.00 H new ATOM 0 HA3 GLY A 16 62.184 -3.441 2.957 1.00 0.00 H new ATOM 228 N GLY A 17 59.699 -3.505 5.099 1.00 0.00 N ATOM 229 CA GLY A 17 59.269 -3.103 6.430 1.00 0.00 C ATOM 230 C GLY A 17 59.520 -1.630 6.712 1.00 0.00 C ATOM 231 O GLY A 17 60.361 -1.008 6.063 1.00 0.00 O ATOM 0 H GLY A 17 58.943 -3.812 4.487 1.00 0.00 H new ATOM 0 HA2 GLY A 17 58.205 -3.313 6.542 1.00 0.00 H new ATOM 0 HA3 GLY A 17 59.793 -3.705 7.173 1.00 0.00 H new ATOM 235 N PRO A 18 58.790 -1.037 7.678 1.00 0.00 N ATOM 236 CA PRO A 18 58.938 0.383 8.028 1.00 0.00 C ATOM 237 C PRO A 18 60.315 0.714 8.598 1.00 0.00 C ATOM 238 O PRO A 18 60.683 1.886 8.700 1.00 0.00 O ATOM 239 CB PRO A 18 57.849 0.626 9.080 1.00 0.00 C ATOM 240 CG PRO A 18 56.923 -0.540 8.972 1.00 0.00 C ATOM 241 CD PRO A 18 57.757 -1.694 8.493 1.00 0.00 C ATOM 0 HA PRO A 18 58.840 1.017 7.147 1.00 0.00 H new ATOM 0 HB2 PRO A 18 58.278 0.695 10.080 1.00 0.00 H new ATOM 0 HB3 PRO A 18 57.324 1.563 8.892 1.00 0.00 H new ATOM 0 HG2 PRO A 18 56.465 -0.764 9.935 1.00 0.00 H new ATOM 0 HG3 PRO A 18 56.112 -0.330 8.275 1.00 0.00 H new ATOM 0 HD2 PRO A 18 58.191 -2.251 9.323 1.00 0.00 H new ATOM 0 HD3 PRO A 18 57.170 -2.401 7.907 1.00 0.00 H new ATOM 249 N GLY A 19 61.083 -0.314 8.953 1.00 0.00 N ATOM 250 CA GLY A 19 62.418 -0.092 9.487 1.00 0.00 C ATOM 251 C GLY A 19 63.443 0.092 8.383 1.00 0.00 C ATOM 252 O GLY A 19 64.623 -0.213 8.554 1.00 0.00 O ATOM 0 H GLY A 19 60.807 -1.293 8.881 1.00 0.00 H new ATOM 0 HA2 GLY A 19 62.411 0.790 10.127 1.00 0.00 H new ATOM 0 HA3 GLY A 19 62.705 -0.938 10.112 1.00 0.00 H new ATOM 256 N ARG A 20 62.970 0.585 7.246 1.00 0.00 N ATOM 257 CA ARG A 20 63.806 0.814 6.079 1.00 0.00 C ATOM 258 C ARG A 20 63.184 1.898 5.206 1.00 0.00 C ATOM 259 O ARG A 20 63.878 2.772 4.687 1.00 0.00 O ATOM 260 CB ARG A 20 63.946 -0.490 5.291 1.00 0.00 C ATOM 261 CG ARG A 20 64.507 -1.629 6.129 1.00 0.00 C ATOM 262 CD ARG A 20 64.824 -2.853 5.286 1.00 0.00 C ATOM 263 NE ARG A 20 66.208 -2.853 4.821 1.00 0.00 N ATOM 264 CZ ARG A 20 67.252 -3.118 5.606 1.00 0.00 C ATOM 265 NH1 ARG A 20 67.068 -3.410 6.888 1.00 0.00 N ATOM 266 NH2 ARG A 20 68.480 -3.092 5.108 1.00 0.00 N ATOM 0 H ARG A 20 61.991 0.838 7.108 1.00 0.00 H new ATOM 0 HA ARG A 20 64.795 1.145 6.395 1.00 0.00 H new ATOM 0 HB2 ARG A 20 62.970 -0.779 4.900 1.00 0.00 H new ATOM 0 HB3 ARG A 20 64.596 -0.322 4.433 1.00 0.00 H new ATOM 0 HG2 ARG A 20 65.412 -1.294 6.637 1.00 0.00 H new ATOM 0 HG3 ARG A 20 63.788 -1.898 6.903 1.00 0.00 H new ATOM 0 HD2 ARG A 20 64.638 -3.754 5.871 1.00 0.00 H new ATOM 0 HD3 ARG A 20 64.153 -2.886 4.428 1.00 0.00 H new ATOM 0 HE ARG A 20 66.386 -2.638 3.840 1.00 0.00 H new ATOM 0 HH11 ARG A 20 66.125 -3.432 7.276 1.00 0.00 H new ATOM 0 HH12 ARG A 20 67.870 -3.612 7.485 1.00 0.00 H new ATOM 0 HH21 ARG A 20 68.626 -2.869 4.123 1.00 0.00 H new ATOM 0 HH22 ARG A 20 69.279 -3.295 5.709 1.00 0.00 H new ATOM 280 N GLY A 21 61.865 1.822 5.041 1.00 0.00 N ATOM 281 CA GLY A 21 61.151 2.788 4.227 1.00 0.00 C ATOM 282 C GLY A 21 59.666 2.496 4.165 1.00 0.00 C ATOM 283 O GLY A 21 59.203 1.487 4.696 1.00 0.00 O ATOM 0 H GLY A 21 61.276 1.103 5.461 1.00 0.00 H new ATOM 0 HA2 GLY A 21 61.307 3.788 4.632 1.00 0.00 H new ATOM 0 HA3 GLY A 21 61.563 2.785 3.218 1.00 0.00 H new ATOM 287 N LEU A 22 58.917 3.375 3.509 1.00 0.00 N ATOM 288 CA LEU A 22 57.479 3.193 3.375 1.00 0.00 C ATOM 289 C LEU A 22 57.001 3.656 2.009 1.00 0.00 C ATOM 290 O LEU A 22 57.799 4.042 1.158 1.00 0.00 O ATOM 291 CB LEU A 22 56.726 3.945 4.471 1.00 0.00 C ATOM 292 CG LEU A 22 57.482 5.128 5.020 1.00 0.00 C ATOM 293 CD1 LEU A 22 56.574 6.340 5.166 1.00 0.00 C ATOM 294 CD2 LEU A 22 58.146 4.775 6.345 1.00 0.00 C ATOM 0 H LEU A 22 59.281 4.217 3.064 1.00 0.00 H new ATOM 0 HA LEU A 22 57.271 2.128 3.478 1.00 0.00 H new ATOM 0 HB2 LEU A 22 55.770 4.288 4.074 1.00 0.00 H new ATOM 0 HB3 LEU A 22 56.504 3.256 5.286 1.00 0.00 H new ATOM 0 HG LEU A 22 58.266 5.388 4.308 1.00 0.00 H new ATOM 0 HD11 LEU A 22 57.147 7.178 5.564 1.00 0.00 H new ATOM 0 HD12 LEU A 22 56.167 6.609 4.191 1.00 0.00 H new ATOM 0 HD13 LEU A 22 55.757 6.103 5.847 1.00 0.00 H new ATOM 0 HD21 LEU A 22 58.686 5.643 6.724 1.00 0.00 H new ATOM 0 HD22 LEU A 22 57.384 4.479 7.066 1.00 0.00 H new ATOM 0 HD23 LEU A 22 58.843 3.951 6.194 1.00 0.00 H new ATOM 306 N CYS A 23 55.694 3.631 1.815 1.00 0.00 N ATOM 307 CA CYS A 23 55.101 4.067 0.561 1.00 0.00 C ATOM 308 C CYS A 23 54.539 5.462 0.727 1.00 0.00 C ATOM 309 O CYS A 23 54.025 5.800 1.794 1.00 0.00 O ATOM 310 CB CYS A 23 54.009 3.103 0.110 1.00 0.00 C ATOM 311 SG CYS A 23 52.776 2.722 1.394 1.00 0.00 S ATOM 0 H CYS A 23 55.021 3.312 2.512 1.00 0.00 H new ATOM 0 HA CYS A 23 55.874 4.078 -0.208 1.00 0.00 H new ATOM 0 HB2 CYS A 23 53.498 3.528 -0.754 1.00 0.00 H new ATOM 0 HB3 CYS A 23 54.473 2.174 -0.220 1.00 0.00 H new ATOM 316 N PHE A 24 54.650 6.287 -0.306 1.00 0.00 N ATOM 317 CA PHE A 24 54.157 7.646 -0.198 1.00 0.00 C ATOM 318 C PHE A 24 53.199 8.013 -1.300 1.00 0.00 C ATOM 319 O PHE A 24 52.892 7.218 -2.186 1.00 0.00 O ATOM 320 CB PHE A 24 55.315 8.641 -0.197 1.00 0.00 C ATOM 321 CG PHE A 24 55.758 8.993 1.180 1.00 0.00 C ATOM 322 CD1 PHE A 24 56.673 8.192 1.820 1.00 0.00 C ATOM 323 CD2 PHE A 24 55.245 10.099 1.840 1.00 0.00 C ATOM 324 CE1 PHE A 24 57.091 8.475 3.103 1.00 0.00 C ATOM 325 CE2 PHE A 24 55.654 10.391 3.129 1.00 0.00 C ATOM 326 CZ PHE A 24 56.579 9.576 3.761 1.00 0.00 C ATOM 0 H PHE A 24 55.067 6.044 -1.205 1.00 0.00 H new ATOM 0 HA PHE A 24 53.615 7.695 0.747 1.00 0.00 H new ATOM 0 HB2 PHE A 24 56.154 8.218 -0.749 1.00 0.00 H new ATOM 0 HB3 PHE A 24 55.012 9.547 -0.722 1.00 0.00 H new ATOM 0 HD1 PHE A 24 57.071 7.327 1.310 1.00 0.00 H new ATOM 0 HD2 PHE A 24 54.524 10.734 1.347 1.00 0.00 H new ATOM 0 HE1 PHE A 24 57.815 7.839 3.591 1.00 0.00 H new ATOM 0 HE2 PHE A 24 55.253 11.253 3.642 1.00 0.00 H new ATOM 0 HZ PHE A 24 56.899 9.801 4.767 1.00 0.00 H new ATOM 336 N CYS A 25 52.764 9.255 -1.216 1.00 0.00 N ATOM 337 CA CYS A 25 51.859 9.853 -2.168 1.00 0.00 C ATOM 338 C CYS A 25 52.435 9.727 -3.581 1.00 0.00 C ATOM 339 O CYS A 25 52.914 10.699 -4.165 1.00 0.00 O ATOM 340 CB CYS A 25 51.688 11.312 -1.747 1.00 0.00 C ATOM 341 SG CYS A 25 51.073 12.448 -3.037 1.00 0.00 S ATOM 0 H CYS A 25 53.039 9.888 -0.465 1.00 0.00 H new ATOM 0 HA CYS A 25 50.890 9.355 -2.181 1.00 0.00 H new ATOM 0 HB2 CYS A 25 51.001 11.348 -0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 25 52.650 11.683 -1.392 1.00 0.00 H new ATOM 346 N GLY A 26 52.406 8.509 -4.109 1.00 0.00 N ATOM 347 CA GLY A 26 52.942 8.257 -5.429 1.00 0.00 C ATOM 348 C GLY A 26 53.664 6.923 -5.518 1.00 0.00 C ATOM 349 O GLY A 26 53.339 6.093 -6.367 1.00 0.00 O ATOM 0 H GLY A 26 52.018 7.689 -3.642 1.00 0.00 H new ATOM 0 HA2 GLY A 26 52.131 8.277 -6.157 1.00 0.00 H new ATOM 0 HA3 GLY A 26 53.631 9.058 -5.697 1.00 0.00 H new ATOM 353 N LYS A 27 54.657 6.719 -4.649 1.00 0.00 N ATOM 354 CA LYS A 27 55.429 5.477 -4.652 1.00 0.00 C ATOM 355 C LYS A 27 56.059 5.190 -3.295 1.00 0.00 C ATOM 356 O LYS A 27 55.892 5.954 -2.353 1.00 0.00 O ATOM 357 CB LYS A 27 56.541 5.572 -5.677 1.00 0.00 C ATOM 358 CG LYS A 27 56.108 5.220 -7.092 1.00 0.00 C ATOM 359 CD LYS A 27 56.153 6.432 -8.010 1.00 0.00 C ATOM 360 CE LYS A 27 55.125 6.326 -9.126 1.00 0.00 C ATOM 361 NZ LYS A 27 55.711 6.656 -10.454 1.00 0.00 N ATOM 0 H LYS A 27 54.943 7.394 -3.939 1.00 0.00 H new ATOM 0 HA LYS A 27 54.738 4.670 -4.893 1.00 0.00 H new ATOM 0 HB2 LYS A 27 56.941 6.586 -5.672 1.00 0.00 H new ATOM 0 HB3 LYS A 27 57.353 4.908 -5.380 1.00 0.00 H new ATOM 0 HG2 LYS A 27 56.757 4.439 -7.488 1.00 0.00 H new ATOM 0 HG3 LYS A 27 55.096 4.815 -7.073 1.00 0.00 H new ATOM 0 HD2 LYS A 27 55.969 7.336 -7.430 1.00 0.00 H new ATOM 0 HD3 LYS A 27 57.150 6.527 -8.440 1.00 0.00 H new ATOM 0 HE2 LYS A 27 54.718 5.315 -9.150 1.00 0.00 H new ATOM 0 HE3 LYS A 27 54.293 6.999 -8.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 54.978 6.572 -11.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 56.077 7.630 -10.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 56.488 5.997 -10.664 1.00 0.00 H new ATOM 375 N CYS A 28 56.823 4.099 -3.224 1.00 0.00 N ATOM 376 CA CYS A 28 57.513 3.725 -1.992 1.00 0.00 C ATOM 377 C CYS A 28 58.837 4.473 -1.891 1.00 0.00 C ATOM 378 O CYS A 28 59.632 4.482 -2.829 1.00 0.00 O ATOM 379 CB CYS A 28 57.749 2.209 -1.936 1.00 0.00 C ATOM 380 SG CYS A 28 57.114 1.407 -0.422 1.00 0.00 S ATOM 0 H CYS A 28 56.978 3.461 -4.004 1.00 0.00 H new ATOM 0 HA CYS A 28 56.884 4.000 -1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 28 57.277 1.747 -2.803 1.00 0.00 H new ATOM 0 HB3 CYS A 28 58.819 2.016 -2.014 1.00 0.00 H new ATOM 385 N ARG A 29 59.056 5.115 -0.749 1.00 0.00 N ATOM 386 CA ARG A 29 60.266 5.886 -0.524 1.00 0.00 C ATOM 387 C ARG A 29 61.133 5.255 0.558 1.00 0.00 C ATOM 388 O ARG A 29 60.848 5.372 1.751 1.00 0.00 O ATOM 389 CB ARG A 29 59.907 7.322 -0.135 1.00 0.00 C ATOM 390 CG ARG A 29 60.887 8.357 -0.659 1.00 0.00 C ATOM 391 CD ARG A 29 60.262 9.226 -1.738 1.00 0.00 C ATOM 392 NE ARG A 29 58.949 9.732 -1.348 1.00 0.00 N ATOM 393 CZ ARG A 29 58.128 10.378 -2.173 1.00 0.00 C ATOM 394 NH1 ARG A 29 58.479 10.594 -3.435 1.00 0.00 N ATOM 395 NH2 ARG A 29 56.953 10.809 -1.736 1.00 0.00 N ATOM 0 H ARG A 29 58.406 5.114 0.037 1.00 0.00 H new ATOM 0 HA ARG A 29 60.838 5.894 -1.452 1.00 0.00 H new ATOM 0 HB2 ARG A 29 58.911 7.553 -0.512 1.00 0.00 H new ATOM 0 HB3 ARG A 29 59.861 7.395 0.952 1.00 0.00 H new ATOM 0 HG2 ARG A 29 61.227 8.986 0.164 1.00 0.00 H new ATOM 0 HG3 ARG A 29 61.767 7.855 -1.060 1.00 0.00 H new ATOM 0 HD2 ARG A 29 60.923 10.065 -1.954 1.00 0.00 H new ATOM 0 HD3 ARG A 29 60.168 8.649 -2.658 1.00 0.00 H new ATOM 0 HE ARG A 29 58.643 9.582 -0.387 1.00 0.00 H new ATOM 0 HH11 ARG A 29 59.382 10.264 -3.777 1.00 0.00 H new ATOM 0 HH12 ARG A 29 57.846 11.090 -4.063 1.00 0.00 H new ATOM 0 HH21 ARG A 29 56.678 10.646 -0.767 1.00 0.00 H new ATOM 0 HH22 ARG A 29 56.324 11.304 -2.368 1.00 0.00 H new ATOM 409 N CYS A 30 62.202 4.602 0.125 1.00 0.00 N ATOM 410 CA CYS A 30 63.138 3.964 1.042 1.00 0.00 C ATOM 411 C CYS A 30 64.164 4.982 1.524 1.00 0.00 C ATOM 412 O CYS A 30 64.412 5.986 0.856 1.00 0.00 O ATOM 413 CB CYS A 30 63.851 2.794 0.357 1.00 0.00 C ATOM 414 SG CYS A 30 64.621 1.614 1.498 1.00 0.00 S ATOM 0 H CYS A 30 62.444 4.499 -0.861 1.00 0.00 H new ATOM 0 HA CYS A 30 62.580 3.580 1.896 1.00 0.00 H new ATOM 0 HB2 CYS A 30 63.133 2.262 -0.267 1.00 0.00 H new ATOM 0 HB3 CYS A 30 64.618 3.191 -0.308 1.00 0.00 H new ATOM 419 N HIS A 31 64.758 4.728 2.683 1.00 0.00 N ATOM 420 CA HIS A 31 65.754 5.638 3.238 1.00 0.00 C ATOM 421 C HIS A 31 66.997 5.687 2.355 1.00 0.00 C ATOM 422 O HIS A 31 67.264 4.762 1.588 1.00 0.00 O ATOM 423 CB HIS A 31 66.132 5.216 4.657 1.00 0.00 C ATOM 424 CG HIS A 31 64.959 5.129 5.584 1.00 0.00 C ATOM 425 ND1 HIS A 31 63.817 5.889 5.428 1.00 0.00 N ATOM 426 CD2 HIS A 31 64.751 4.364 6.680 1.00 0.00 C ATOM 427 CE1 HIS A 31 62.960 5.594 6.389 1.00 0.00 C ATOM 428 NE2 HIS A 31 63.502 4.671 7.161 1.00 0.00 N ATOM 0 H HIS A 31 64.570 3.905 3.255 1.00 0.00 H new ATOM 0 HA HIS A 31 65.318 6.636 3.273 1.00 0.00 H new ATOM 0 HB2 HIS A 31 66.629 4.247 4.620 1.00 0.00 H new ATOM 0 HB3 HIS A 31 66.852 5.928 5.060 1.00 0.00 H new ATOM 0 HD2 HIS A 31 65.440 3.645 7.099 1.00 0.00 H new ATOM 0 HE1 HIS A 31 61.982 6.033 6.521 1.00 0.00 H new ATOM 0 HE2 HIS A 31 63.064 4.253 7.982 1.00 0.00 H new ATOM 437 N PRO A 32 67.776 6.779 2.448 1.00 0.00 N ATOM 438 CA PRO A 32 68.995 6.956 1.651 1.00 0.00 C ATOM 439 C PRO A 32 70.027 5.883 1.917 1.00 0.00 C ATOM 440 O PRO A 32 70.558 5.758 3.020 1.00 0.00 O ATOM 441 CB PRO A 32 69.522 8.329 2.081 1.00 0.00 C ATOM 442 CG PRO A 32 68.357 9.014 2.710 1.00 0.00 C ATOM 443 CD PRO A 32 67.528 7.929 3.332 1.00 0.00 C ATOM 0 HA PRO A 32 68.786 6.886 0.583 1.00 0.00 H new ATOM 0 HB2 PRO A 32 70.349 8.231 2.785 1.00 0.00 H new ATOM 0 HB3 PRO A 32 69.896 8.893 1.226 1.00 0.00 H new ATOM 0 HG2 PRO A 32 68.685 9.733 3.460 1.00 0.00 H new ATOM 0 HG3 PRO A 32 67.782 9.568 1.968 1.00 0.00 H new ATOM 0 HD2 PRO A 32 67.835 7.724 4.358 1.00 0.00 H new ATOM 0 HD3 PRO A 32 66.471 8.195 3.362 1.00 0.00 H new ATOM 451 N GLY A 33 70.308 5.119 0.878 1.00 0.00 N ATOM 452 CA GLY A 33 71.279 4.062 0.969 1.00 0.00 C ATOM 453 C GLY A 33 70.646 2.686 1.002 1.00 0.00 C ATOM 454 O GLY A 33 71.200 1.754 1.587 1.00 0.00 O ATOM 0 H GLY A 33 69.872 5.217 -0.039 1.00 0.00 H new ATOM 0 HA2 GLY A 33 71.958 4.124 0.119 1.00 0.00 H new ATOM 0 HA3 GLY A 33 71.880 4.203 1.868 1.00 0.00 H new ATOM 458 N PHE A 34 69.481 2.555 0.376 1.00 0.00 N ATOM 459 CA PHE A 34 68.772 1.284 0.339 1.00 0.00 C ATOM 460 C PHE A 34 68.469 0.872 -1.104 1.00 0.00 C ATOM 461 O PHE A 34 68.667 1.657 -2.031 1.00 0.00 O ATOM 462 CB PHE A 34 67.476 1.389 1.141 1.00 0.00 C ATOM 463 CG PHE A 34 67.657 1.225 2.632 1.00 0.00 C ATOM 464 CD1 PHE A 34 68.533 0.278 3.135 1.00 0.00 C ATOM 465 CD2 PHE A 34 66.948 2.014 3.531 1.00 0.00 C ATOM 466 CE1 PHE A 34 68.704 0.119 4.497 1.00 0.00 C ATOM 467 CE2 PHE A 34 67.115 1.857 4.894 1.00 0.00 C ATOM 468 CZ PHE A 34 67.994 0.910 5.377 1.00 0.00 C ATOM 0 H PHE A 34 69.009 3.315 -0.113 1.00 0.00 H new ATOM 0 HA PHE A 34 69.408 0.519 0.785 1.00 0.00 H new ATOM 0 HB2 PHE A 34 67.019 2.359 0.946 1.00 0.00 H new ATOM 0 HB3 PHE A 34 66.779 0.630 0.785 1.00 0.00 H new ATOM 0 HD1 PHE A 34 69.091 -0.346 2.453 1.00 0.00 H new ATOM 0 HD2 PHE A 34 66.259 2.758 3.160 1.00 0.00 H new ATOM 0 HE1 PHE A 34 69.393 -0.624 4.872 1.00 0.00 H new ATOM 0 HE2 PHE A 34 66.557 2.476 5.581 1.00 0.00 H new ATOM 0 HZ PHE A 34 68.126 0.788 6.442 1.00 0.00 H new ATOM 478 N GLU A 35 67.990 -0.359 -1.288 1.00 0.00 N ATOM 479 CA GLU A 35 67.668 -0.860 -2.622 1.00 0.00 C ATOM 480 C GLU A 35 66.619 -1.977 -2.553 1.00 0.00 C ATOM 481 O GLU A 35 65.432 -1.706 -2.376 1.00 0.00 O ATOM 482 CB GLU A 35 68.940 -1.354 -3.323 1.00 0.00 C ATOM 483 CG GLU A 35 69.803 -0.236 -3.886 1.00 0.00 C ATOM 484 CD GLU A 35 69.067 0.618 -4.899 1.00 0.00 C ATOM 485 OE1 GLU A 35 68.265 1.479 -4.479 1.00 0.00 O ATOM 486 OE2 GLU A 35 69.292 0.426 -6.112 1.00 0.00 O ATOM 0 H GLU A 35 67.818 -1.023 -0.534 1.00 0.00 H new ATOM 0 HA GLU A 35 67.244 -0.041 -3.203 1.00 0.00 H new ATOM 0 HB2 GLU A 35 69.531 -1.936 -2.616 1.00 0.00 H new ATOM 0 HB3 GLU A 35 68.659 -2.027 -4.133 1.00 0.00 H new ATOM 0 HG2 GLU A 35 70.151 0.396 -3.069 1.00 0.00 H new ATOM 0 HG3 GLU A 35 70.688 -0.667 -4.355 1.00 0.00 H new ATOM 493 N GLY A 36 67.057 -3.231 -2.693 1.00 0.00 N ATOM 494 CA GLY A 36 66.133 -4.351 -2.642 1.00 0.00 C ATOM 495 C GLY A 36 65.126 -4.319 -3.772 1.00 0.00 C ATOM 496 O GLY A 36 65.350 -3.676 -4.797 1.00 0.00 O ATOM 0 H GLY A 36 68.033 -3.487 -2.840 1.00 0.00 H new ATOM 0 HA2 GLY A 36 66.694 -5.284 -2.685 1.00 0.00 H new ATOM 0 HA3 GLY A 36 65.606 -4.340 -1.688 1.00 0.00 H new ATOM 500 N SER A 37 63.996 -4.983 -3.566 1.00 0.00 N ATOM 501 CA SER A 37 62.927 -4.998 -4.554 1.00 0.00 C ATOM 502 C SER A 37 61.933 -3.904 -4.197 1.00 0.00 C ATOM 503 O SER A 37 61.131 -3.464 -5.021 1.00 0.00 O ATOM 504 CB SER A 37 62.235 -6.362 -4.585 1.00 0.00 C ATOM 505 OG SER A 37 62.628 -7.107 -5.725 1.00 0.00 O ATOM 0 H SER A 37 63.797 -5.519 -2.721 1.00 0.00 H new ATOM 0 HA SER A 37 63.340 -4.818 -5.547 1.00 0.00 H new ATOM 0 HB2 SER A 37 62.480 -6.919 -3.681 1.00 0.00 H new ATOM 0 HB3 SER A 37 61.154 -6.225 -4.591 1.00 0.00 H new ATOM 0 HG SER A 37 62.174 -7.975 -5.721 1.00 0.00 H new ATOM 511 N ALA A 38 62.026 -3.470 -2.945 1.00 0.00 N ATOM 512 CA ALA A 38 61.185 -2.425 -2.409 1.00 0.00 C ATOM 513 C ALA A 38 62.017 -1.501 -1.550 1.00 0.00 C ATOM 514 O ALA A 38 62.327 -0.372 -1.932 1.00 0.00 O ATOM 515 CB ALA A 38 60.077 -3.021 -1.571 1.00 0.00 C ATOM 0 H ALA A 38 62.697 -3.843 -2.273 1.00 0.00 H new ATOM 0 HA ALA A 38 60.745 -1.868 -3.236 1.00 0.00 H new ATOM 0 HB1 ALA A 38 59.451 -2.222 -1.174 1.00 0.00 H new ATOM 0 HB2 ALA A 38 59.471 -3.684 -2.188 1.00 0.00 H new ATOM 0 HB3 ALA A 38 60.509 -3.588 -0.746 1.00 0.00 H new ATOM 521 N CYS A 39 62.374 -2.001 -0.376 1.00 0.00 N ATOM 522 CA CYS A 39 63.167 -1.247 0.556 1.00 0.00 C ATOM 523 C CYS A 39 63.899 -2.179 1.534 1.00 0.00 C ATOM 524 O CYS A 39 64.286 -1.765 2.625 1.00 0.00 O ATOM 525 CB CYS A 39 62.256 -0.273 1.303 1.00 0.00 C ATOM 526 SG CYS A 39 63.083 0.792 2.514 1.00 0.00 S ATOM 0 H CYS A 39 62.119 -2.935 -0.054 1.00 0.00 H new ATOM 0 HA CYS A 39 63.929 -0.686 0.015 1.00 0.00 H new ATOM 0 HB2 CYS A 39 61.752 0.360 0.572 1.00 0.00 H new ATOM 0 HB3 CYS A 39 61.483 -0.846 1.816 1.00 0.00 H new ATOM 531 N GLN A 40 64.047 -3.449 1.151 1.00 0.00 N ATOM 532 CA GLN A 40 64.682 -4.451 2.011 1.00 0.00 C ATOM 533 C GLN A 40 66.206 -4.353 2.037 1.00 0.00 C ATOM 534 O GLN A 40 66.830 -4.654 3.056 1.00 0.00 O ATOM 535 CB GLN A 40 64.265 -5.855 1.563 1.00 0.00 C ATOM 536 CG GLN A 40 65.019 -6.364 0.342 1.00 0.00 C ATOM 537 CD GLN A 40 64.118 -7.077 -0.640 1.00 0.00 C ATOM 538 OE1 GLN A 40 64.351 -8.233 -0.993 1.00 0.00 O ATOM 539 NE2 GLN A 40 63.080 -6.387 -1.086 1.00 0.00 N ATOM 0 H GLN A 40 63.735 -3.809 0.249 1.00 0.00 H new ATOM 0 HA GLN A 40 64.338 -4.252 3.026 1.00 0.00 H new ATOM 0 HB2 GLN A 40 64.420 -6.550 2.389 1.00 0.00 H new ATOM 0 HB3 GLN A 40 63.197 -5.853 1.344 1.00 0.00 H new ATOM 0 HG2 GLN A 40 65.503 -5.525 -0.158 1.00 0.00 H new ATOM 0 HG3 GLN A 40 65.809 -7.043 0.664 1.00 0.00 H new ATOM 0 HE21 GLN A 40 62.927 -5.431 -0.765 1.00 0.00 H new ATOM 0 HE22 GLN A 40 62.433 -6.811 -1.751 1.00 0.00 H new ATOM 548 N ALA A 41 66.809 -3.961 0.924 1.00 0.00 N ATOM 549 CA ALA A 41 68.262 -3.867 0.856 1.00 0.00 C ATOM 550 C ALA A 41 68.757 -2.536 1.400 1.00 0.00 C ATOM 551 O ALA A 41 68.817 -2.396 2.639 1.00 0.00 O ATOM 552 CB ALA A 41 68.739 -4.071 -0.572 1.00 0.00 C ATOM 553 OXT ALA A 41 69.088 -1.647 0.589 1.00 0.00 O ATOM 0 H ALA A 41 66.323 -3.705 0.065 1.00 0.00 H new ATOM 0 HA ALA A 41 68.679 -4.657 1.481 1.00 0.00 H new ATOM 0 HB1 ALA A 41 69.826 -3.998 -0.606 1.00 0.00 H new ATOM 0 HB2 ALA A 41 68.430 -5.056 -0.921 1.00 0.00 H new ATOM 0 HB3 ALA A 41 68.303 -3.305 -1.214 1.00 0.00 H new TER 559 ALA A 41