USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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 50 HIS : no HD1:sc= -11.7! C(o=-13!,f=-29!) USER MOD Set 1.2: A 54 HIS : no HD1:sc= -1.67 K(o=-13,f=-13) USER MOD Set 2.1: A 39 GLN : amide:sc= -6.48! C(o=-8.9!,f=-15!) USER MOD Set 2.2: A 47 MET CE :methyl 164:sc= -2.46! (180deg=-0.161) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0.202 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -92:sc= -2.4! USER MOD Single : A 45 SER OG : rot 180:sc= 0.0124 USER MOD Single : A 48 THR OG1 : rot -94:sc= 0.66 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 29 7.719 -6.984 10.323 1.00 0.00 N ATOM 2 CA GLU A 29 6.632 -6.523 9.414 1.00 0.00 C ATOM 3 C GLU A 29 6.502 -7.495 8.240 1.00 0.00 C ATOM 4 O GLU A 29 7.480 -7.889 7.635 1.00 0.00 O ATOM 5 CB GLU A 29 6.967 -5.125 8.887 1.00 0.00 C ATOM 6 CG GLU A 29 5.944 -4.721 7.824 1.00 0.00 C ATOM 7 CD GLU A 29 6.217 -3.285 7.373 1.00 0.00 C ATOM 8 OE1 GLU A 29 7.120 -3.098 6.576 1.00 0.00 O ATOM 9 OE2 GLU A 29 5.517 -2.398 7.834 1.00 0.00 O ATOM 0 HA GLU A 29 5.690 -6.488 9.961 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.960 -4.405 9.705 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.971 -5.116 8.463 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.002 -5.398 6.972 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.934 -4.801 8.227 1.00 0.00 H new ATOM 18 N LYS A 30 5.300 -7.887 7.912 1.00 0.00 N ATOM 19 CA LYS A 30 5.106 -8.834 6.778 1.00 0.00 C ATOM 20 C LYS A 30 4.609 -8.066 5.550 1.00 0.00 C ATOM 21 O LYS A 30 3.965 -7.043 5.669 1.00 0.00 O ATOM 22 CB LYS A 30 4.072 -9.891 7.173 1.00 0.00 C ATOM 23 CG LYS A 30 4.352 -10.376 8.598 1.00 0.00 C ATOM 24 CD LYS A 30 3.152 -10.060 9.491 1.00 0.00 C ATOM 25 CE LYS A 30 3.381 -10.653 10.883 1.00 0.00 C ATOM 26 NZ LYS A 30 2.123 -10.563 11.677 1.00 0.00 N ATOM 0 H LYS A 30 4.444 -7.592 8.381 1.00 0.00 H new ATOM 0 HA LYS A 30 6.053 -9.320 6.542 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.067 -9.472 7.111 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.111 -10.730 6.478 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.545 -11.449 8.597 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.247 -9.892 8.989 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.012 -8.981 9.562 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.242 -10.471 9.054 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.697 -11.693 10.799 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.183 -10.117 11.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.280 -10.966 12.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.841 -9.566 11.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.370 -11.094 11.195 1.00 0.00 H new ATOM 40 N PRO A 31 4.908 -8.561 4.379 1.00 0.00 N ATOM 41 CA PRO A 31 4.487 -7.922 3.102 1.00 0.00 C ATOM 42 C PRO A 31 3.052 -7.393 3.165 1.00 0.00 C ATOM 43 O PRO A 31 2.149 -8.072 3.612 1.00 0.00 O ATOM 44 CB PRO A 31 4.600 -9.056 2.085 1.00 0.00 C ATOM 45 CG PRO A 31 5.660 -9.965 2.620 1.00 0.00 C ATOM 46 CD PRO A 31 5.680 -9.792 4.143 1.00 0.00 C ATOM 0 HA PRO A 31 5.098 -7.053 2.857 1.00 0.00 H new ATOM 0 HB2 PRO A 31 3.651 -9.581 1.975 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.870 -8.675 1.100 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.449 -11.001 2.353 1.00 0.00 H new ATOM 0 HG3 PRO A 31 6.631 -9.717 2.192 1.00 0.00 H new ATOM 0 HD2 PRO A 31 5.229 -10.647 4.646 1.00 0.00 H new ATOM 0 HD3 PRO A 31 6.699 -9.701 4.520 1.00 0.00 H new ATOM 54 N PHE A 32 2.835 -6.184 2.725 1.00 0.00 N ATOM 55 CA PHE A 32 1.459 -5.613 2.766 1.00 0.00 C ATOM 56 C PHE A 32 1.042 -5.174 1.362 1.00 0.00 C ATOM 57 O PHE A 32 1.552 -4.210 0.824 1.00 0.00 O ATOM 58 CB PHE A 32 1.438 -4.404 3.705 1.00 0.00 C ATOM 59 CG PHE A 32 0.297 -4.548 4.683 1.00 0.00 C ATOM 60 CD1 PHE A 32 -0.976 -4.071 4.350 1.00 0.00 C ATOM 61 CD2 PHE A 32 0.511 -5.161 5.924 1.00 0.00 C ATOM 62 CE1 PHE A 32 -2.035 -4.205 5.256 1.00 0.00 C ATOM 63 CE2 PHE A 32 -0.547 -5.295 6.830 1.00 0.00 C ATOM 64 CZ PHE A 32 -1.820 -4.817 6.496 1.00 0.00 C ATOM 0 H PHE A 32 3.550 -5.567 2.339 1.00 0.00 H new ATOM 0 HA PHE A 32 0.764 -6.370 3.129 1.00 0.00 H new ATOM 0 HB2 PHE A 32 2.384 -4.330 4.241 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.325 -3.485 3.130 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.142 -3.599 3.393 1.00 0.00 H new ATOM 0 HD2 PHE A 32 1.493 -5.530 6.182 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -3.017 -3.836 4.998 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -0.382 -5.767 7.787 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.636 -4.921 7.196 1.00 0.00 H new ATOM 74 N SER A 33 0.112 -5.869 0.768 1.00 0.00 N ATOM 75 CA SER A 33 -0.346 -5.490 -0.597 1.00 0.00 C ATOM 76 C SER A 33 -1.774 -4.950 -0.514 1.00 0.00 C ATOM 77 O SER A 33 -2.532 -5.306 0.368 1.00 0.00 O ATOM 78 CB SER A 33 -0.311 -6.716 -1.509 1.00 0.00 C ATOM 79 OG SER A 33 0.574 -7.685 -0.960 1.00 0.00 O ATOM 0 H SER A 33 -0.351 -6.684 1.170 1.00 0.00 H new ATOM 0 HA SER A 33 0.312 -4.723 -1.005 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.311 -7.137 -1.611 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.018 -6.431 -2.508 1.00 0.00 H new ATOM 0 HG SER A 33 0.597 -8.473 -1.542 1.00 0.00 H new ATOM 85 N CYS A 34 -2.152 -4.091 -1.421 1.00 0.00 N ATOM 86 CA CYS A 34 -3.531 -3.529 -1.383 1.00 0.00 C ATOM 87 C CYS A 34 -4.527 -4.574 -1.895 1.00 0.00 C ATOM 88 O CYS A 34 -4.158 -5.678 -2.241 1.00 0.00 O ATOM 89 CB CYS A 34 -3.601 -2.283 -2.268 1.00 0.00 C ATOM 90 SG CYS A 34 -5.202 -1.472 -2.043 1.00 0.00 S ATOM 0 H CYS A 34 -1.566 -3.755 -2.185 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.782 -3.261 -0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.794 -1.596 -2.012 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.465 -2.559 -3.314 1.00 0.00 H new ATOM 95 N SER A 35 -5.786 -4.233 -1.942 1.00 0.00 N ATOM 96 CA SER A 35 -6.805 -5.207 -2.429 1.00 0.00 C ATOM 97 C SER A 35 -6.845 -5.182 -3.958 1.00 0.00 C ATOM 98 O SER A 35 -6.144 -5.922 -4.619 1.00 0.00 O ATOM 99 CB SER A 35 -8.179 -4.825 -1.878 1.00 0.00 C ATOM 100 OG SER A 35 -8.256 -5.201 -0.509 1.00 0.00 O ATOM 0 H SER A 35 -6.153 -3.323 -1.665 1.00 0.00 H new ATOM 0 HA SER A 35 -6.542 -6.208 -2.088 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.340 -3.752 -1.982 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.964 -5.322 -2.448 1.00 0.00 H new ATOM 0 HG SER A 35 -9.135 -4.956 -0.151 1.00 0.00 H new ATOM 106 N LEU A 36 -7.657 -4.332 -4.528 1.00 0.00 N ATOM 107 CA LEU A 36 -7.735 -4.262 -6.012 1.00 0.00 C ATOM 108 C LEU A 36 -6.736 -3.221 -6.517 1.00 0.00 C ATOM 109 O LEU A 36 -7.042 -2.051 -6.632 1.00 0.00 O ATOM 110 CB LEU A 36 -9.149 -3.862 -6.436 1.00 0.00 C ATOM 111 CG LEU A 36 -9.291 -4.029 -7.949 1.00 0.00 C ATOM 112 CD1 LEU A 36 -10.773 -4.080 -8.321 1.00 0.00 C ATOM 113 CD2 LEU A 36 -8.628 -2.845 -8.658 1.00 0.00 C ATOM 0 H LEU A 36 -8.268 -3.685 -4.029 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.497 -5.237 -6.437 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -9.884 -4.480 -5.920 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.347 -2.828 -6.153 1.00 0.00 H new ATOM 0 HG LEU A 36 -8.807 -4.956 -8.258 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -10.873 -4.199 -9.400 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -11.246 -4.923 -7.817 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -11.258 -3.154 -8.011 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -8.729 -2.964 -9.737 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -9.111 -1.918 -8.348 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -7.571 -2.809 -8.395 1.00 0.00 H new ATOM 125 N CYS A 37 -5.542 -3.644 -6.815 1.00 0.00 N ATOM 126 CA CYS A 37 -4.506 -2.696 -7.312 1.00 0.00 C ATOM 127 C CYS A 37 -3.120 -3.300 -7.075 1.00 0.00 C ATOM 128 O CYS A 37 -2.530 -3.129 -6.027 1.00 0.00 O ATOM 129 CB CYS A 37 -4.621 -1.365 -6.564 1.00 0.00 C ATOM 130 SG CYS A 37 -5.193 -1.665 -4.874 1.00 0.00 S ATOM 0 H CYS A 37 -5.235 -4.614 -6.735 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.653 -2.520 -8.377 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.655 -0.861 -6.547 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.316 -0.704 -7.082 1.00 0.00 H new ATOM 135 N PRO A 38 -2.611 -4.008 -8.047 1.00 0.00 N ATOM 136 CA PRO A 38 -1.275 -4.664 -7.959 1.00 0.00 C ATOM 137 C PRO A 38 -0.195 -3.723 -7.414 1.00 0.00 C ATOM 138 O PRO A 38 0.589 -3.165 -8.157 1.00 0.00 O ATOM 139 CB PRO A 38 -0.968 -5.053 -9.405 1.00 0.00 C ATOM 140 CG PRO A 38 -2.299 -5.209 -10.064 1.00 0.00 C ATOM 141 CD PRO A 38 -3.260 -4.260 -9.344 1.00 0.00 C ATOM 0 HA PRO A 38 -1.285 -5.510 -7.272 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.372 -4.286 -9.900 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.396 -5.980 -9.450 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.237 -4.965 -11.125 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.647 -6.239 -9.994 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.403 -3.336 -9.905 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -4.244 -4.711 -9.216 1.00 0.00 H new ATOM 149 N GLN A 39 -0.147 -3.543 -6.121 1.00 0.00 N ATOM 150 CA GLN A 39 0.883 -2.641 -5.532 1.00 0.00 C ATOM 151 C GLN A 39 1.265 -3.142 -4.135 1.00 0.00 C ATOM 152 O GLN A 39 0.420 -3.518 -3.346 1.00 0.00 O ATOM 153 CB GLN A 39 0.321 -1.222 -5.428 1.00 0.00 C ATOM 154 CG GLN A 39 -0.594 -1.120 -4.205 1.00 0.00 C ATOM 155 CD GLN A 39 0.238 -0.745 -2.976 1.00 0.00 C ATOM 156 OE1 GLN A 39 0.024 -1.269 -1.901 1.00 0.00 O ATOM 157 NE2 GLN A 39 1.183 0.147 -3.091 1.00 0.00 N ATOM 0 H GLN A 39 -0.776 -3.981 -5.448 1.00 0.00 H new ATOM 0 HA GLN A 39 1.767 -2.636 -6.170 1.00 0.00 H new ATOM 0 HB2 GLN A 39 1.136 -0.503 -5.346 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -0.235 -0.973 -6.332 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.367 -0.371 -4.377 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.102 -2.070 -4.037 1.00 0.00 H new ATOM 0 HE21 GLN A 39 1.362 0.587 -3.994 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.743 0.405 -2.278 1.00 0.00 H new ATOM 166 N ARG A 40 2.534 -3.150 -3.825 1.00 0.00 N ATOM 167 CA ARG A 40 2.969 -3.625 -2.481 1.00 0.00 C ATOM 168 C ARG A 40 3.864 -2.567 -1.834 1.00 0.00 C ATOM 169 O ARG A 40 4.835 -2.122 -2.415 1.00 0.00 O ATOM 170 CB ARG A 40 3.749 -4.934 -2.631 1.00 0.00 C ATOM 171 CG ARG A 40 3.235 -5.695 -3.853 1.00 0.00 C ATOM 172 CD ARG A 40 3.657 -7.162 -3.759 1.00 0.00 C ATOM 173 NE ARG A 40 3.225 -7.720 -2.446 1.00 0.00 N ATOM 174 CZ ARG A 40 3.851 -8.745 -1.935 1.00 0.00 C ATOM 175 NH1 ARG A 40 4.859 -9.277 -2.571 1.00 0.00 N ATOM 176 NH2 ARG A 40 3.471 -9.234 -0.788 1.00 0.00 N ATOM 0 H ARG A 40 3.287 -2.848 -4.444 1.00 0.00 H new ATOM 0 HA ARG A 40 2.095 -3.794 -1.853 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.813 -4.725 -2.740 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.634 -5.543 -1.735 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.149 -5.621 -3.909 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.632 -5.250 -4.765 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.211 -7.733 -4.573 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.738 -7.248 -3.865 1.00 0.00 H new ATOM 0 HE ARG A 40 2.440 -7.301 -1.947 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.157 -8.892 -3.467 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.348 -10.078 -2.172 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.685 -8.816 -0.290 1.00 0.00 H new ATOM 0 HH22 ARG A 40 3.960 -10.035 -0.388 1.00 0.00 H new ATOM 190 N SER A 41 3.545 -2.155 -0.637 1.00 0.00 N ATOM 191 CA SER A 41 4.378 -1.122 0.041 1.00 0.00 C ATOM 192 C SER A 41 5.019 -1.718 1.296 1.00 0.00 C ATOM 193 O SER A 41 5.015 -2.916 1.499 1.00 0.00 O ATOM 194 CB SER A 41 3.496 0.062 0.436 1.00 0.00 C ATOM 195 OG SER A 41 3.054 -0.111 1.776 1.00 0.00 O ATOM 0 H SER A 41 2.745 -2.489 -0.100 1.00 0.00 H new ATOM 0 HA SER A 41 5.160 -0.786 -0.639 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.054 0.994 0.342 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.640 0.133 -0.235 1.00 0.00 H new ATOM 0 HG SER A 41 2.190 -0.574 1.778 1.00 0.00 H new ATOM 201 N ARG A 42 5.568 -0.889 2.140 1.00 0.00 N ATOM 202 CA ARG A 42 6.208 -1.401 3.384 1.00 0.00 C ATOM 203 C ARG A 42 5.645 -0.647 4.590 1.00 0.00 C ATOM 204 O ARG A 42 5.272 -1.238 5.585 1.00 0.00 O ATOM 205 CB ARG A 42 7.721 -1.181 3.306 1.00 0.00 C ATOM 206 CG ARG A 42 8.299 -2.009 2.157 1.00 0.00 C ATOM 207 CD ARG A 42 8.722 -3.384 2.679 1.00 0.00 C ATOM 208 NE ARG A 42 9.577 -4.060 1.662 1.00 0.00 N ATOM 209 CZ ARG A 42 9.047 -4.502 0.555 1.00 0.00 C ATOM 210 NH1 ARG A 42 7.768 -4.352 0.339 1.00 0.00 N ATOM 211 NH2 ARG A 42 9.793 -5.093 -0.336 1.00 0.00 N ATOM 0 H ARG A 42 5.601 0.124 2.021 1.00 0.00 H new ATOM 0 HA ARG A 42 6.001 -2.466 3.490 1.00 0.00 H new ATOM 0 HB2 ARG A 42 7.938 -0.124 3.152 1.00 0.00 H new ATOM 0 HB3 ARG A 42 8.190 -1.468 4.247 1.00 0.00 H new ATOM 0 HG2 ARG A 42 7.557 -2.121 1.367 1.00 0.00 H new ATOM 0 HG3 ARG A 42 9.155 -1.495 1.720 1.00 0.00 H new ATOM 0 HD2 ARG A 42 9.269 -3.277 3.616 1.00 0.00 H new ATOM 0 HD3 ARG A 42 7.842 -3.991 2.891 1.00 0.00 H new ATOM 0 HE ARG A 42 10.576 -4.177 1.832 1.00 0.00 H new ATOM 0 HH11 ARG A 42 7.184 -3.889 1.036 1.00 0.00 H new ATOM 0 HH12 ARG A 42 7.353 -4.697 -0.526 1.00 0.00 H new ATOM 0 HH21 ARG A 42 10.792 -5.210 -0.168 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.377 -5.438 -1.201 1.00 0.00 H new ATOM 225 N ASP A 43 5.578 0.654 4.508 1.00 0.00 N ATOM 226 CA ASP A 43 5.037 1.447 5.648 1.00 0.00 C ATOM 227 C ASP A 43 3.725 2.112 5.224 1.00 0.00 C ATOM 228 O ASP A 43 3.329 2.046 4.077 1.00 0.00 O ATOM 229 CB ASP A 43 6.049 2.524 6.045 1.00 0.00 C ATOM 230 CG ASP A 43 6.364 2.406 7.536 1.00 0.00 C ATOM 231 OD1 ASP A 43 6.829 1.354 7.943 1.00 0.00 O ATOM 232 OD2 ASP A 43 6.134 3.370 8.248 1.00 0.00 O ATOM 0 H ASP A 43 5.875 1.202 3.700 1.00 0.00 H new ATOM 0 HA ASP A 43 4.855 0.789 6.498 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.962 2.413 5.460 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.648 3.513 5.825 1.00 0.00 H new ATOM 237 N PHE A 44 3.049 2.752 6.137 1.00 0.00 N ATOM 238 CA PHE A 44 1.765 3.419 5.780 1.00 0.00 C ATOM 239 C PHE A 44 2.056 4.702 4.999 1.00 0.00 C ATOM 240 O PHE A 44 1.311 5.085 4.117 1.00 0.00 O ATOM 241 CB PHE A 44 0.992 3.760 7.054 1.00 0.00 C ATOM 242 CG PHE A 44 -0.464 3.404 6.867 1.00 0.00 C ATOM 243 CD1 PHE A 44 -0.836 2.072 6.650 1.00 0.00 C ATOM 244 CD2 PHE A 44 -1.441 4.406 6.909 1.00 0.00 C ATOM 245 CE1 PHE A 44 -2.186 1.741 6.475 1.00 0.00 C ATOM 246 CE2 PHE A 44 -2.791 4.075 6.734 1.00 0.00 C ATOM 247 CZ PHE A 44 -3.163 2.743 6.518 1.00 0.00 C ATOM 0 H PHE A 44 3.329 2.842 7.114 1.00 0.00 H new ATOM 0 HA PHE A 44 1.167 2.747 5.164 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.406 3.213 7.901 1.00 0.00 H new ATOM 0 HB3 PHE A 44 1.092 4.822 7.280 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.082 1.299 6.617 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.154 5.434 7.076 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -2.473 0.713 6.307 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -3.545 4.848 6.766 1.00 0.00 H new ATOM 0 HZ PHE A 44 -4.204 2.488 6.384 1.00 0.00 H new ATOM 257 N SER A 45 3.133 5.369 5.313 1.00 0.00 N ATOM 258 CA SER A 45 3.467 6.626 4.586 1.00 0.00 C ATOM 259 C SER A 45 3.449 6.364 3.079 1.00 0.00 C ATOM 260 O SER A 45 2.930 7.148 2.310 1.00 0.00 O ATOM 261 CB SER A 45 4.860 7.100 5.004 1.00 0.00 C ATOM 262 OG SER A 45 4.972 7.035 6.419 1.00 0.00 O ATOM 0 H SER A 45 3.795 5.098 6.040 1.00 0.00 H new ATOM 0 HA SER A 45 2.732 7.394 4.830 1.00 0.00 H new ATOM 0 HB2 SER A 45 5.624 6.477 4.538 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.028 8.121 4.661 1.00 0.00 H new ATOM 0 HG SER A 45 5.864 7.336 6.691 1.00 0.00 H new ATOM 268 N ALA A 46 4.009 5.267 2.652 1.00 0.00 N ATOM 269 CA ALA A 46 4.021 4.956 1.194 1.00 0.00 C ATOM 270 C ALA A 46 2.722 4.243 0.817 1.00 0.00 C ATOM 271 O ALA A 46 2.191 4.427 -0.261 1.00 0.00 O ATOM 272 CB ALA A 46 5.210 4.048 0.875 1.00 0.00 C ATOM 0 H ALA A 46 4.459 4.572 3.248 1.00 0.00 H new ATOM 0 HA ALA A 46 4.108 5.882 0.625 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.219 3.821 -0.191 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.137 4.554 1.146 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.123 3.122 1.443 1.00 0.00 H new ATOM 278 N MET A 47 2.204 3.430 1.696 1.00 0.00 N ATOM 279 CA MET A 47 0.939 2.708 1.387 1.00 0.00 C ATOM 280 C MET A 47 -0.220 3.705 1.355 1.00 0.00 C ATOM 281 O MET A 47 -1.204 3.505 0.673 1.00 0.00 O ATOM 282 CB MET A 47 0.672 1.654 2.463 1.00 0.00 C ATOM 283 CG MET A 47 -0.288 0.595 1.915 1.00 0.00 C ATOM 284 SD MET A 47 0.646 -0.881 1.442 1.00 0.00 S ATOM 285 CE MET A 47 -0.706 -1.747 0.606 1.00 0.00 C ATOM 0 H MET A 47 2.602 3.235 2.614 1.00 0.00 H new ATOM 0 HA MET A 47 1.029 2.220 0.417 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.608 1.187 2.770 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.245 2.124 3.349 1.00 0.00 H new ATOM 0 HG2 MET A 47 -1.034 0.340 2.668 1.00 0.00 H new ATOM 0 HG3 MET A 47 -0.827 0.989 1.053 1.00 0.00 H new ATOM 0 HE1 MET A 47 -0.299 -2.550 -0.009 1.00 0.00 H new ATOM 0 HE2 MET A 47 -1.383 -2.167 1.349 1.00 0.00 H new ATOM 0 HE3 MET A 47 -1.251 -1.046 -0.026 1.00 0.00 H new ATOM 295 N THR A 48 -0.112 4.780 2.089 1.00 0.00 N ATOM 296 CA THR A 48 -1.210 5.785 2.096 1.00 0.00 C ATOM 297 C THR A 48 -1.269 6.483 0.736 1.00 0.00 C ATOM 298 O THR A 48 -2.324 6.642 0.156 1.00 0.00 O ATOM 299 CB THR A 48 -0.952 6.825 3.187 1.00 0.00 C ATOM 300 OG1 THR A 48 0.441 7.083 3.276 1.00 0.00 O ATOM 301 CG2 THR A 48 -1.465 6.298 4.528 1.00 0.00 C ATOM 0 H THR A 48 0.687 5.004 2.682 1.00 0.00 H new ATOM 0 HA THR A 48 -2.157 5.282 2.293 1.00 0.00 H new ATOM 0 HB THR A 48 -1.475 7.749 2.939 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.835 6.514 3.970 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.281 7.040 5.305 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.535 6.105 4.457 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.945 5.373 4.779 1.00 0.00 H new ATOM 309 N LYS A 49 -0.143 6.892 0.218 1.00 0.00 N ATOM 310 CA LYS A 49 -0.143 7.569 -1.107 1.00 0.00 C ATOM 311 C LYS A 49 -0.876 6.679 -2.103 1.00 0.00 C ATOM 312 O LYS A 49 -1.614 7.143 -2.950 1.00 0.00 O ATOM 313 CB LYS A 49 1.297 7.776 -1.581 1.00 0.00 C ATOM 314 CG LYS A 49 1.956 8.883 -0.756 1.00 0.00 C ATOM 315 CD LYS A 49 3.428 9.006 -1.151 1.00 0.00 C ATOM 316 CE LYS A 49 3.779 10.478 -1.368 1.00 0.00 C ATOM 317 NZ LYS A 49 5.232 10.603 -1.674 1.00 0.00 N ATOM 0 H LYS A 49 0.773 6.787 0.654 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.636 8.538 -1.029 1.00 0.00 H new ATOM 0 HB2 LYS A 49 1.861 6.849 -1.479 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.308 8.041 -2.638 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.443 9.830 -0.923 1.00 0.00 H new ATOM 0 HG3 LYS A 49 1.871 8.658 0.307 1.00 0.00 H new ATOM 0 HD2 LYS A 49 4.061 8.582 -0.372 1.00 0.00 H new ATOM 0 HD3 LYS A 49 3.619 8.438 -2.061 1.00 0.00 H new ATOM 0 HE2 LYS A 49 3.188 10.887 -2.187 1.00 0.00 H new ATOM 0 HE3 LYS A 49 3.533 11.057 -0.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 5.471 11.604 -1.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 5.788 10.228 -0.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 5.453 10.064 -2.535 1.00 0.00 H new ATOM 331 N HIS A 50 -0.678 5.396 -2.000 1.00 0.00 N ATOM 332 CA HIS A 50 -1.358 4.458 -2.927 1.00 0.00 C ATOM 333 C HIS A 50 -2.866 4.723 -2.901 1.00 0.00 C ATOM 334 O HIS A 50 -3.508 4.797 -3.929 1.00 0.00 O ATOM 335 CB HIS A 50 -1.077 3.021 -2.485 1.00 0.00 C ATOM 336 CG HIS A 50 -2.279 2.166 -2.771 1.00 0.00 C ATOM 337 ND1 HIS A 50 -3.214 2.511 -3.732 1.00 0.00 N ATOM 338 CD2 HIS A 50 -2.724 0.988 -2.222 1.00 0.00 C ATOM 339 CE1 HIS A 50 -4.165 1.565 -3.732 1.00 0.00 C ATOM 340 NE2 HIS A 50 -3.916 0.610 -2.831 1.00 0.00 N ATOM 0 H HIS A 50 -0.070 4.956 -1.309 1.00 0.00 H new ATOM 0 HA HIS A 50 -0.985 4.604 -3.941 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -0.206 2.631 -3.012 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -0.844 2.995 -1.421 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.225 0.439 -1.437 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.028 1.574 -4.382 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -4.479 -0.217 -2.633 1.00 0.00 H new ATOM 348 N LEU A 51 -3.439 4.868 -1.738 1.00 0.00 N ATOM 349 CA LEU A 51 -4.904 5.129 -1.672 1.00 0.00 C ATOM 350 C LEU A 51 -5.189 6.504 -2.276 1.00 0.00 C ATOM 351 O LEU A 51 -6.157 6.695 -2.985 1.00 0.00 O ATOM 352 CB LEU A 51 -5.368 5.102 -0.214 1.00 0.00 C ATOM 353 CG LEU A 51 -5.321 3.668 0.315 1.00 0.00 C ATOM 354 CD1 LEU A 51 -3.865 3.232 0.486 1.00 0.00 C ATOM 355 CD2 LEU A 51 -6.031 3.602 1.670 1.00 0.00 C ATOM 0 H LEU A 51 -2.961 4.818 -0.838 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.441 4.361 -2.230 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -4.730 5.745 0.393 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.382 5.495 -0.137 1.00 0.00 H new ATOM 0 HG LEU A 51 -5.819 3.005 -0.393 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.833 2.210 0.863 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -3.355 3.280 -0.476 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.367 3.895 1.193 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -5.998 2.580 2.048 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.532 4.266 2.375 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.069 3.912 1.552 1.00 0.00 H new ATOM 367 N ARG A 52 -4.343 7.461 -2.009 1.00 0.00 N ATOM 368 CA ARG A 52 -4.555 8.820 -2.578 1.00 0.00 C ATOM 369 C ARG A 52 -4.191 8.796 -4.063 1.00 0.00 C ATOM 370 O ARG A 52 -4.596 9.648 -4.829 1.00 0.00 O ATOM 371 CB ARG A 52 -3.661 9.825 -1.848 1.00 0.00 C ATOM 372 CG ARG A 52 -4.371 10.316 -0.585 1.00 0.00 C ATOM 373 CD ARG A 52 -5.224 11.540 -0.923 1.00 0.00 C ATOM 374 NE ARG A 52 -4.349 12.740 -1.025 1.00 0.00 N ATOM 375 CZ ARG A 52 -4.127 13.479 0.029 1.00 0.00 C ATOM 376 NH1 ARG A 52 -4.675 13.168 1.172 1.00 0.00 N ATOM 377 NH2 ARG A 52 -3.357 14.528 -0.062 1.00 0.00 N ATOM 0 H ARG A 52 -3.515 7.360 -1.422 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.598 9.114 -2.457 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -2.711 9.360 -1.586 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -3.434 10.668 -2.501 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.998 9.524 -0.176 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -3.639 10.570 0.181 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -5.752 11.380 -1.863 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -5.981 11.693 -0.154 1.00 0.00 H new ATOM 0 HE ARG A 52 -3.923 12.985 -1.918 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -5.277 12.348 1.243 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -4.501 13.745 1.995 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -2.929 14.770 -0.956 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -3.183 15.106 0.760 1.00 0.00 H new ATOM 391 N THR A 53 -3.433 7.817 -4.474 1.00 0.00 N ATOM 392 CA THR A 53 -3.042 7.722 -5.907 1.00 0.00 C ATOM 393 C THR A 53 -3.994 6.758 -6.621 1.00 0.00 C ATOM 394 O THR A 53 -4.018 6.678 -7.834 1.00 0.00 O ATOM 395 CB THR A 53 -1.602 7.203 -6.011 1.00 0.00 C ATOM 396 OG1 THR A 53 -0.937 7.873 -7.072 1.00 0.00 O ATOM 397 CG2 THR A 53 -1.610 5.697 -6.284 1.00 0.00 C ATOM 0 H THR A 53 -3.067 7.076 -3.876 1.00 0.00 H new ATOM 0 HA THR A 53 -3.101 8.705 -6.373 1.00 0.00 H new ATOM 0 HB THR A 53 -1.082 7.393 -5.072 1.00 0.00 H new ATOM 0 HG1 THR A 53 -0.016 7.545 -7.140 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.584 5.335 -6.357 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.120 5.182 -5.469 1.00 0.00 H new ATOM 0 HG23 THR A 53 -2.132 5.500 -7.221 1.00 0.00 H new ATOM 405 N HIS A 54 -4.776 6.028 -5.874 1.00 0.00 N ATOM 406 CA HIS A 54 -5.731 5.065 -6.496 1.00 0.00 C ATOM 407 C HIS A 54 -6.186 5.602 -7.855 1.00 0.00 C ATOM 408 O HIS A 54 -6.300 4.868 -8.817 1.00 0.00 O ATOM 409 CB HIS A 54 -6.948 4.899 -5.581 1.00 0.00 C ATOM 410 CG HIS A 54 -7.066 3.464 -5.147 1.00 0.00 C ATOM 411 ND1 HIS A 54 -7.060 2.416 -6.053 1.00 0.00 N ATOM 412 CD2 HIS A 54 -7.205 2.888 -3.908 1.00 0.00 C ATOM 413 CE1 HIS A 54 -7.194 1.273 -5.354 1.00 0.00 C ATOM 414 NE2 HIS A 54 -7.286 1.504 -4.041 1.00 0.00 N ATOM 0 H HIS A 54 -4.795 6.057 -4.855 1.00 0.00 H new ATOM 0 HA HIS A 54 -5.241 4.101 -6.633 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -6.850 5.546 -4.709 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -7.853 5.206 -6.105 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -7.245 3.426 -2.973 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -7.224 0.290 -5.800 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -7.393 0.815 -3.296 1.00 0.00 H new ATOM 422 N GLY A 55 -6.448 6.877 -7.942 1.00 0.00 N ATOM 423 CA GLY A 55 -6.897 7.461 -9.238 1.00 0.00 C ATOM 424 C GLY A 55 -7.899 8.584 -8.972 1.00 0.00 C ATOM 425 O GLY A 55 -8.063 9.423 -9.843 1.00 0.00 O ATOM 426 OXT GLY A 55 -8.487 8.586 -7.903 1.00 0.00 O ATOM 0 H GLY A 55 -6.371 7.540 -7.171 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -6.041 7.847 -9.791 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -7.355 6.690 -9.857 1.00 0.00 H new TER 430 GLY A 55 HETATM 431 ZN ZN A 84 -5.781 0.202 -3.571 1.00 0.00 ZN