USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 340 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 43 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot -24:sc= 0.167 USER MOD Single : A 7 GLN : amide:sc= -0.277 K(o=-0.28,f=-1.2) USER MOD Single : A 9 LYS NZ :NH3+ -162:sc= 1.09 (180deg=0.627) USER MOD Single : A 14 TYR OH : rot -15:sc= 1.24 USER MOD Single : A 16 ASN : amide:sc= 0.791 K(o=0.79,f=-7.1!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -160:sc= -0.0421 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 1.01 K(o=1,f=0) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.159 USER MOD Single : A 44 ASN : amide:sc=-0.00411 X(o=-0.0041,f=-0.35) USER MOD Single : A 47 LYS NZ :NH3+ 164:sc= 1.67 (180deg=1.37) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 -0.844 1.159 -6.409 1.00 25.00 N ATOM 36 CA THR A 4 -1.608 1.327 -7.647 1.00 25.00 C ATOM 37 C THR A 4 -1.741 2.799 -8.025 1.00 25.00 C ATOM 38 O THR A 4 -2.291 3.141 -9.064 1.00 25.00 O ATOM 39 CB THR A 4 -3.024 0.745 -7.488 1.00 25.00 C ATOM 40 OG1 THR A 4 -3.647 1.339 -6.346 1.00 25.00 O ATOM 41 CG2 THR A 4 -2.975 -0.759 -7.261 1.00 25.00 C ATOM 0 HA THR A 4 -1.065 0.799 -8.431 1.00 25.00 H new ATOM 0 HB THR A 4 -3.582 0.955 -8.400 1.00 25.00 H new ATOM 0 HG1 THR A 4 -2.958 1.659 -5.727 1.00 25.00 H new ATOM 0 HG21 THR A 4 -3.989 -1.144 -7.152 1.00 25.00 H new ATOM 0 HG22 THR A 4 -2.494 -1.240 -8.113 1.00 25.00 H new ATOM 0 HG23 THR A 4 -2.407 -0.972 -6.355 1.00 25.00 H new ATOM 49 N PHE A 5 -1.219 3.672 -7.176 1.00 25.00 N ATOM 50 CA PHE A 5 -1.330 5.118 -7.366 1.00 25.00 C ATOM 51 C PHE A 5 -0.735 5.596 -8.690 1.00 25.00 C ATOM 52 O PHE A 5 -1.299 6.472 -9.343 1.00 25.00 O ATOM 53 CB PHE A 5 -0.611 5.801 -6.206 1.00 25.00 C ATOM 54 CG PHE A 5 -0.751 7.292 -6.178 1.00 25.00 C ATOM 55 CD1 PHE A 5 0.263 8.109 -6.705 1.00 25.00 C ATOM 56 CD2 PHE A 5 -1.872 7.894 -5.579 1.00 25.00 C ATOM 57 CE1 PHE A 5 0.183 9.522 -6.605 1.00 25.00 C ATOM 58 CE2 PHE A 5 -1.975 9.304 -5.495 1.00 25.00 C ATOM 59 CZ PHE A 5 -0.941 10.115 -6.004 1.00 25.00 C ATOM 0 H PHE A 5 -0.707 3.403 -6.336 1.00 25.00 H new ATOM 0 HA PHE A 5 -2.389 5.376 -7.393 1.00 25.00 H new ATOM 0 HB2 PHE A 5 -0.993 5.395 -5.269 1.00 25.00 H new ATOM 0 HB3 PHE A 5 0.448 5.549 -6.253 1.00 25.00 H new ATOM 0 HD1 PHE A 5 1.114 7.656 -7.192 1.00 25.00 H new ATOM 0 HD2 PHE A 5 -2.662 7.275 -5.179 1.00 25.00 H new ATOM 0 HE1 PHE A 5 0.982 10.139 -6.989 1.00 25.00 H new ATOM 0 HE2 PHE A 5 -2.844 9.757 -5.042 1.00 25.00 H new ATOM 0 HZ PHE A 5 -1.012 11.190 -5.932 1.00 25.00 H new ATOM 69 N CYS A 6 0.393 5.019 -9.084 1.00 25.00 N ATOM 70 CA CYS A 6 1.080 5.434 -10.311 1.00 25.00 C ATOM 71 C CYS A 6 1.048 4.364 -11.402 1.00 25.00 C ATOM 72 O CYS A 6 1.630 4.535 -12.470 1.00 25.00 O ATOM 73 CB CYS A 6 2.530 5.787 -9.996 1.00 25.00 C ATOM 74 SG CYS A 6 2.891 7.549 -10.264 1.00 25.00 S ATOM 0 H CYS A 6 0.854 4.264 -8.577 1.00 25.00 H new ATOM 0 HA CYS A 6 0.546 6.304 -10.693 1.00 25.00 H new ATOM 0 HB2 CYS A 6 2.747 5.529 -8.959 1.00 25.00 H new ATOM 0 HB3 CYS A 6 3.191 5.185 -10.620 1.00 25.00 H new ATOM 79 N GLN A 7 0.386 3.252 -11.135 1.00 25.00 N ATOM 80 CA GLN A 7 0.326 2.173 -12.088 1.00 25.00 C ATOM 81 C GLN A 7 -0.530 2.593 -13.277 1.00 25.00 C ATOM 82 O GLN A 7 -1.671 3.010 -13.111 1.00 25.00 O ATOM 83 CB GLN A 7 -0.253 0.963 -11.405 1.00 25.00 C ATOM 84 CG GLN A 7 0.793 0.095 -10.711 1.00 25.00 C ATOM 85 CD GLN A 7 0.176 -1.062 -9.950 1.00 25.00 C ATOM 86 OE1 GLN A 7 -0.948 -1.449 -10.199 1.00 25.00 O ATOM 87 NE2 GLN A 7 0.907 -1.606 -9.015 1.00 25.00 N ATOM 0 H GLN A 7 -0.116 3.079 -10.264 1.00 25.00 H new ATOM 0 HA GLN A 7 1.322 1.930 -12.457 1.00 25.00 H new ATOM 0 HB2 GLN A 7 -0.989 1.288 -10.670 1.00 25.00 H new ATOM 0 HB3 GLN A 7 -0.784 0.359 -12.141 1.00 25.00 H new ATOM 0 HG2 GLN A 7 1.489 -0.293 -11.454 1.00 25.00 H new ATOM 0 HG3 GLN A 7 1.372 0.710 -10.023 1.00 25.00 H new ATOM 0 HE21 GLN A 7 1.847 -1.255 -8.834 1.00 25.00 H new ATOM 0 HE22 GLN A 7 0.538 -2.382 -8.466 1.00 25.00 H new ATOM 96 N GLY A 8 0.043 2.519 -14.471 1.00 25.00 N ATOM 97 CA GLY A 8 -0.670 2.915 -15.675 1.00 25.00 C ATOM 98 C GLY A 8 -0.850 4.417 -15.812 1.00 25.00 C ATOM 99 O GLY A 8 -1.702 4.869 -16.569 1.00 25.00 O ATOM 0 H GLY A 8 0.995 2.190 -14.630 1.00 25.00 H new ATOM 0 HA2 GLY A 8 -0.130 2.542 -16.545 1.00 25.00 H new ATOM 0 HA3 GLY A 8 -1.650 2.439 -15.679 1.00 25.00 H new ATOM 103 N LYS A 9 -0.068 5.201 -15.079 1.00 25.00 N ATOM 104 CA LYS A 9 -0.168 6.661 -15.160 1.00 25.00 C ATOM 105 C LYS A 9 0.958 7.209 -15.999 1.00 25.00 C ATOM 106 O LYS A 9 2.072 6.694 -15.973 1.00 25.00 O ATOM 107 CB LYS A 9 -0.148 7.305 -13.791 1.00 25.00 C ATOM 108 CG LYS A 9 -1.541 7.549 -13.268 1.00 25.00 C ATOM 109 CD LYS A 9 -2.235 6.249 -12.872 1.00 25.00 C ATOM 110 CE LYS A 9 -3.597 6.480 -12.236 1.00 25.00 C ATOM 111 NZ LYS A 9 -3.492 7.280 -10.975 1.00 25.00 N ATOM 0 H LYS A 9 0.637 4.859 -14.426 1.00 25.00 H new ATOM 0 HA LYS A 9 -1.124 6.900 -15.626 1.00 25.00 H new ATOM 0 HB2 LYS A 9 0.395 6.665 -13.096 1.00 25.00 H new ATOM 0 HB3 LYS A 9 0.392 8.250 -13.842 1.00 25.00 H new ATOM 0 HG2 LYS A 9 -1.494 8.213 -12.405 1.00 25.00 H new ATOM 0 HG3 LYS A 9 -2.131 8.058 -14.030 1.00 25.00 H new ATOM 0 HD2 LYS A 9 -2.353 5.621 -13.755 1.00 25.00 H new ATOM 0 HD3 LYS A 9 -1.601 5.702 -12.174 1.00 25.00 H new ATOM 0 HE2 LYS A 9 -4.245 6.998 -12.943 1.00 25.00 H new ATOM 0 HE3 LYS A 9 -4.065 5.520 -12.020 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 -4.362 7.163 -10.417 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 -2.677 6.948 -10.420 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 -3.364 8.285 -11.211 1.00 25.00 H new ATOM 125 N ALA A 10 0.645 8.265 -16.726 1.00 25.00 N ATOM 126 CA ALA A 10 1.625 8.939 -17.563 1.00 25.00 C ATOM 127 C ALA A 10 2.639 9.646 -16.665 1.00 25.00 C ATOM 128 O ALA A 10 2.319 10.042 -15.538 1.00 25.00 O ATOM 129 CB ALA A 10 0.926 9.950 -18.484 1.00 25.00 C ATOM 0 H ALA A 10 -0.287 8.679 -16.755 1.00 25.00 H new ATOM 0 HA ALA A 10 2.141 8.210 -18.188 1.00 25.00 H new ATOM 0 HB1 ALA A 10 1.669 10.449 -19.106 1.00 25.00 H new ATOM 0 HB2 ALA A 10 0.211 9.429 -19.120 1.00 25.00 H new ATOM 0 HB3 ALA A 10 0.402 10.691 -17.880 1.00 25.00 H new ATOM 135 N ASP A 11 3.844 9.806 -17.179 1.00 25.00 N ATOM 136 CA ASP A 11 4.927 10.459 -16.458 1.00 25.00 C ATOM 137 C ASP A 11 4.635 11.942 -16.209 1.00 25.00 C ATOM 138 O ASP A 11 3.808 12.555 -16.892 1.00 25.00 O ATOM 139 CB ASP A 11 6.223 10.320 -17.263 1.00 25.00 C ATOM 140 CG ASP A 11 6.603 8.868 -17.506 1.00 25.00 C ATOM 141 OD1 ASP A 11 7.457 8.335 -16.768 1.00 25.00 O ATOM 142 OD2 ASP A 11 6.017 8.245 -18.416 1.00 25.00 O ATOM 0 H ASP A 11 4.103 9.486 -18.112 1.00 25.00 H new ATOM 0 HA ASP A 11 5.027 9.974 -15.487 1.00 25.00 H new ATOM 0 HB2 ASP A 11 6.109 10.828 -18.221 1.00 25.00 H new ATOM 0 HB3 ASP A 11 7.033 10.820 -16.732 1.00 25.00 H new ATOM 147 N GLY A 12 5.335 12.519 -15.241 1.00 25.00 N ATOM 148 CA GLY A 12 5.187 13.935 -14.926 1.00 25.00 C ATOM 149 C GLY A 12 4.733 14.153 -13.499 1.00 25.00 C ATOM 150 O GLY A 12 4.605 13.197 -12.731 1.00 25.00 O ATOM 0 H GLY A 12 6.013 12.027 -14.659 1.00 25.00 H new ATOM 0 HA2 GLY A 12 6.138 14.443 -15.086 1.00 25.00 H new ATOM 0 HA3 GLY A 12 4.466 14.385 -15.609 1.00 25.00 H new ATOM 154 N LEU A 13 4.498 15.405 -13.126 1.00 25.00 N ATOM 155 CA LEU A 13 4.107 15.725 -11.754 1.00 25.00 C ATOM 156 C LEU A 13 2.596 15.849 -11.618 1.00 25.00 C ATOM 157 O LEU A 13 1.893 16.217 -12.561 1.00 25.00 O ATOM 158 CB LEU A 13 4.734 17.047 -11.298 1.00 25.00 C ATOM 159 CG LEU A 13 6.260 17.215 -11.351 1.00 25.00 C ATOM 160 CD1 LEU A 13 6.624 18.508 -10.622 1.00 25.00 C ATOM 161 CD2 LEU A 13 6.994 16.055 -10.725 1.00 25.00 C ATOM 0 H LEU A 13 4.570 16.211 -13.747 1.00 25.00 H new ATOM 0 HA LEU A 13 4.464 14.905 -11.131 1.00 25.00 H new ATOM 0 HB2 LEU A 13 4.296 17.842 -11.901 1.00 25.00 H new ATOM 0 HB3 LEU A 13 4.421 17.219 -10.268 1.00 25.00 H new ATOM 0 HG LEU A 13 6.563 17.251 -12.397 1.00 25.00 H new ATOM 0 HD11 LEU A 13 7.705 18.648 -10.647 1.00 25.00 H new ATOM 0 HD12 LEU A 13 6.137 19.351 -11.112 1.00 25.00 H new ATOM 0 HD13 LEU A 13 6.290 18.448 -9.586 1.00 25.00 H new ATOM 0 HD21 LEU A 13 8.068 16.226 -10.790 1.00 25.00 H new ATOM 0 HD22 LEU A 13 6.704 15.963 -9.678 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.740 15.136 -11.254 1.00 25.00 H new ATOM 173 N TYR A 14 2.114 15.559 -10.422 1.00 25.00 N ATOM 174 CA TYR A 14 0.701 15.641 -10.078 1.00 25.00 C ATOM 175 C TYR A 14 0.631 16.397 -8.743 1.00 25.00 C ATOM 176 O TYR A 14 1.564 16.312 -7.934 1.00 25.00 O ATOM 177 CB TYR A 14 0.113 14.226 -9.955 1.00 25.00 C ATOM 178 CG TYR A 14 0.075 13.469 -11.261 1.00 25.00 C ATOM 179 CD1 TYR A 14 1.195 12.759 -11.685 1.00 25.00 C ATOM 180 CD2 TYR A 14 -1.081 13.453 -12.071 1.00 25.00 C ATOM 181 CE1 TYR A 14 1.193 12.035 -12.912 1.00 25.00 C ATOM 182 CE2 TYR A 14 -1.100 12.720 -13.296 1.00 25.00 C ATOM 183 CZ TYR A 14 0.043 12.019 -13.702 1.00 25.00 C ATOM 184 OH TYR A 14 0.024 11.327 -14.884 1.00 25.00 O ATOM 0 H TYR A 14 2.703 15.254 -9.647 1.00 25.00 H new ATOM 0 HA TYR A 14 0.121 16.160 -10.841 1.00 25.00 H new ATOM 0 HB2 TYR A 14 0.701 13.659 -9.234 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -0.899 14.296 -9.556 1.00 25.00 H new ATOM 0 HD1 TYR A 14 2.084 12.757 -11.071 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -1.959 14.000 -11.761 1.00 25.00 H new ATOM 0 HE1 TYR A 14 2.077 11.501 -13.229 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -1.991 12.706 -13.906 1.00 25.00 H new ATOM 0 HH TYR A 14 0.941 11.105 -15.148 1.00 25.00 H new ATOM 194 N PRO A 15 -0.436 17.183 -8.508 1.00 25.00 N ATOM 195 CA PRO A 15 -0.437 17.968 -7.263 1.00 25.00 C ATOM 196 C PRO A 15 -0.643 17.121 -6.008 1.00 25.00 C ATOM 197 O PRO A 15 -1.351 16.115 -6.032 1.00 25.00 O ATOM 198 CB PRO A 15 -1.605 18.935 -7.472 1.00 25.00 C ATOM 199 CG PRO A 15 -2.540 18.191 -8.355 1.00 25.00 C ATOM 200 CD PRO A 15 -1.645 17.447 -9.314 1.00 25.00 C ATOM 0 HA PRO A 15 0.523 18.456 -7.091 1.00 25.00 H new ATOM 0 HB2 PRO A 15 -2.077 19.200 -6.526 1.00 25.00 H new ATOM 0 HB3 PRO A 15 -1.274 19.865 -7.935 1.00 25.00 H new ATOM 0 HG2 PRO A 15 -3.165 17.505 -7.783 1.00 25.00 H new ATOM 0 HG3 PRO A 15 -3.211 18.869 -8.883 1.00 25.00 H new ATOM 0 HD2 PRO A 15 -2.107 16.523 -9.662 1.00 25.00 H new ATOM 0 HD3 PRO A 15 -1.418 18.043 -10.198 1.00 25.00 H new ATOM 208 N ASN A 16 -0.014 17.527 -4.911 1.00 25.00 N ATOM 209 CA ASN A 16 -0.098 16.801 -3.648 1.00 25.00 C ATOM 210 C ASN A 16 -0.967 17.577 -2.649 1.00 25.00 C ATOM 211 O ASN A 16 -0.706 18.746 -2.388 1.00 25.00 O ATOM 212 CB ASN A 16 1.304 16.609 -3.077 1.00 25.00 C ATOM 213 CG ASN A 16 1.342 15.610 -1.961 1.00 25.00 C ATOM 214 OD1 ASN A 16 0.597 15.699 -0.992 1.00 25.00 O ATOM 215 ND2 ASN A 16 2.201 14.646 -2.092 1.00 25.00 N ATOM 0 H ASN A 16 0.566 18.365 -4.871 1.00 25.00 H new ATOM 0 HA ASN A 16 -0.553 15.827 -3.825 1.00 25.00 H new ATOM 0 HB2 ASN A 16 1.975 16.284 -3.873 1.00 25.00 H new ATOM 0 HB3 ASN A 16 1.679 17.566 -2.715 1.00 25.00 H new ATOM 0 HD21 ASN A 16 2.274 13.926 -1.373 1.00 25.00 H new ATOM 0 HD22 ASN A 16 2.803 14.608 -2.914 1.00 25.00 H new ATOM 222 N PRO A 17 -2.026 16.949 -2.104 1.00 25.00 N ATOM 223 CA PRO A 17 -2.923 17.680 -1.202 1.00 25.00 C ATOM 224 C PRO A 17 -2.473 17.790 0.257 1.00 25.00 C ATOM 225 O PRO A 17 -3.075 18.532 1.025 1.00 25.00 O ATOM 226 CB PRO A 17 -4.183 16.822 -1.246 1.00 25.00 C ATOM 227 CG PRO A 17 -3.637 15.449 -1.347 1.00 25.00 C ATOM 228 CD PRO A 17 -2.504 15.569 -2.314 1.00 25.00 C ATOM 0 HA PRO A 17 -3.006 18.717 -1.527 1.00 25.00 H new ATOM 0 HB2 PRO A 17 -4.792 16.951 -0.351 1.00 25.00 H new ATOM 0 HB3 PRO A 17 -4.813 17.071 -2.100 1.00 25.00 H new ATOM 0 HG2 PRO A 17 -3.295 15.085 -0.378 1.00 25.00 H new ATOM 0 HG3 PRO A 17 -4.391 14.747 -1.703 1.00 25.00 H new ATOM 0 HD2 PRO A 17 -1.722 14.837 -2.111 1.00 25.00 H new ATOM 0 HD3 PRO A 17 -2.832 15.409 -3.341 1.00 25.00 H new ATOM 236 N ARG A 18 -1.511 16.970 0.671 1.00 25.00 N ATOM 237 CA ARG A 18 -1.168 16.861 2.102 1.00 25.00 C ATOM 238 C ARG A 18 0.257 17.128 2.553 1.00 25.00 C ATOM 239 O ARG A 18 0.448 17.725 3.598 1.00 25.00 O ATOM 240 CB ARG A 18 -1.496 15.456 2.595 1.00 25.00 C ATOM 241 CG ARG A 18 -2.962 15.202 2.834 1.00 25.00 C ATOM 242 CD ARG A 18 -3.117 13.865 3.524 1.00 25.00 C ATOM 243 NE ARG A 18 -4.517 13.588 3.884 1.00 25.00 N ATOM 244 CZ ARG A 18 -4.926 12.566 4.630 1.00 25.00 C ATOM 245 NH1 ARG A 18 -6.197 12.437 4.889 1.00 25.00 N ATOM 246 NH2 ARG A 18 -4.093 11.680 5.119 1.00 25.00 N ATOM 0 H ARG A 18 -0.958 16.376 0.054 1.00 25.00 H new ATOM 0 HA ARG A 18 -1.761 17.672 2.524 1.00 25.00 H new ATOM 0 HB2 ARG A 18 -1.130 14.734 1.865 1.00 25.00 H new ATOM 0 HB3 ARG A 18 -0.953 15.275 3.523 1.00 25.00 H new ATOM 0 HG2 ARG A 18 -3.388 15.996 3.448 1.00 25.00 H new ATOM 0 HG3 ARG A 18 -3.505 15.204 1.889 1.00 25.00 H new ATOM 0 HD2 ARG A 18 -2.748 13.075 2.870 1.00 25.00 H new ATOM 0 HD3 ARG A 18 -2.501 13.848 4.423 1.00 25.00 H new ATOM 0 HE ARG A 18 -5.229 14.230 3.534 1.00 25.00 H new ATOM 0 HH11 ARG A 18 -6.864 13.115 4.521 1.00 25.00 H new ATOM 0 HH12 ARG A 18 -6.525 11.658 5.460 1.00 25.00 H new ATOM 0 HH21 ARG A 18 -3.094 11.761 4.931 1.00 25.00 H new ATOM 0 HH22 ARG A 18 -4.444 10.909 5.687 1.00 25.00 H new ATOM 260 N GLU A 19 1.235 16.553 1.869 1.00 25.00 N ATOM 261 CA GLU A 19 2.599 16.466 2.415 1.00 25.00 C ATOM 262 C GLU A 19 3.201 17.772 2.950 1.00 25.00 C ATOM 263 O GLU A 19 3.472 17.875 4.146 1.00 25.00 O ATOM 264 CB GLU A 19 3.551 15.859 1.380 1.00 25.00 C ATOM 265 CG GLU A 19 3.760 14.349 1.534 1.00 25.00 C ATOM 266 CD GLU A 19 2.649 13.515 0.908 1.00 25.00 C ATOM 267 OE1 GLU A 19 1.497 13.554 1.387 1.00 25.00 O ATOM 268 OE2 GLU A 19 2.944 12.802 -0.078 1.00 25.00 O ATOM 0 H GLU A 19 1.121 16.141 0.943 1.00 25.00 H new ATOM 0 HA GLU A 19 2.490 15.823 3.288 1.00 25.00 H new ATOM 0 HB2 GLU A 19 3.163 16.062 0.382 1.00 25.00 H new ATOM 0 HB3 GLU A 19 4.517 16.358 1.454 1.00 25.00 H new ATOM 0 HG2 GLU A 19 4.711 14.073 1.078 1.00 25.00 H new ATOM 0 HG3 GLU A 19 3.832 14.106 2.594 1.00 25.00 H new ATOM 275 N ARG A 20 3.439 18.745 2.071 1.00 25.00 N ATOM 276 CA ARG A 20 4.006 20.051 2.461 1.00 25.00 C ATOM 277 C ARG A 20 3.973 20.990 1.251 1.00 25.00 C ATOM 278 O ARG A 20 2.929 21.491 0.883 1.00 25.00 O ATOM 279 CB ARG A 20 5.450 19.898 3.024 1.00 25.00 C ATOM 280 CG ARG A 20 5.957 21.120 3.801 1.00 25.00 C ATOM 281 CD ARG A 20 5.255 21.239 5.159 1.00 25.00 C ATOM 282 NE ARG A 20 5.736 22.405 5.924 1.00 25.00 N ATOM 283 CZ ARG A 20 6.742 22.393 6.795 1.00 25.00 C ATOM 284 NH1 ARG A 20 7.433 21.311 7.062 1.00 25.00 N ATOM 285 NH2 ARG A 20 7.057 23.499 7.412 1.00 25.00 N ATOM 0 H ARG A 20 3.248 18.659 1.073 1.00 25.00 H new ATOM 0 HA ARG A 20 3.403 20.479 3.262 1.00 25.00 H new ATOM 0 HB2 ARG A 20 5.482 19.027 3.678 1.00 25.00 H new ATOM 0 HB3 ARG A 20 6.131 19.700 2.196 1.00 25.00 H new ATOM 0 HG2 ARG A 20 7.034 21.039 3.950 1.00 25.00 H new ATOM 0 HG3 ARG A 20 5.783 22.024 3.217 1.00 25.00 H new ATOM 0 HD2 ARG A 20 4.179 21.323 5.006 1.00 25.00 H new ATOM 0 HD3 ARG A 20 5.424 20.330 5.737 1.00 25.00 H new ATOM 0 HE ARG A 20 5.258 23.293 5.773 1.00 25.00 H new ATOM 0 HH11 ARG A 20 7.207 20.433 6.594 1.00 25.00 H new ATOM 0 HH12 ARG A 20 8.197 21.347 7.737 1.00 25.00 H new ATOM 0 HH21 ARG A 20 6.535 24.355 7.223 1.00 25.00 H new ATOM 0 HH22 ARG A 20 7.825 23.508 8.083 1.00 25.00 H new ATOM 299 N SER A 21 5.116 21.156 0.605 1.00 25.00 N ATOM 300 CA SER A 21 5.250 21.935 -0.621 1.00 25.00 C ATOM 301 C SER A 21 5.727 20.967 -1.691 1.00 25.00 C ATOM 302 O SER A 21 6.247 21.347 -2.740 1.00 25.00 O ATOM 303 CB SER A 21 6.277 23.036 -0.406 1.00 25.00 C ATOM 304 OG SER A 21 7.460 22.493 0.167 1.00 25.00 O ATOM 0 H SER A 21 5.995 20.746 0.922 1.00 25.00 H new ATOM 0 HA SER A 21 4.310 22.403 -0.912 1.00 25.00 H new ATOM 0 HB2 SER A 21 6.511 23.517 -1.356 1.00 25.00 H new ATOM 0 HB3 SER A 21 5.866 23.805 0.248 1.00 25.00 H new ATOM 0 HG SER A 21 8.117 23.208 0.301 1.00 25.00 H new ATOM 310 N SER A 22 5.597 19.693 -1.367 1.00 25.00 N ATOM 311 CA SER A 22 6.014 18.617 -2.235 1.00 25.00 C ATOM 312 C SER A 22 4.925 18.304 -3.252 1.00 25.00 C ATOM 313 O SER A 22 3.830 18.857 -3.199 1.00 25.00 O ATOM 314 CB SER A 22 6.308 17.394 -1.375 1.00 25.00 C ATOM 315 OG SER A 22 5.943 17.664 -0.028 1.00 25.00 O ATOM 0 H SER A 22 5.195 19.378 -0.484 1.00 25.00 H new ATOM 0 HA SER A 22 6.910 18.907 -2.784 1.00 25.00 H new ATOM 0 HB2 SER A 22 5.754 16.532 -1.748 1.00 25.00 H new ATOM 0 HB3 SER A 22 7.367 17.141 -1.433 1.00 25.00 H new ATOM 0 HG SER A 22 6.405 17.038 0.568 1.00 25.00 H new ATOM 321 N PHE A 23 5.229 17.401 -4.165 1.00 25.00 N ATOM 322 CA PHE A 23 4.319 17.011 -5.228 1.00 25.00 C ATOM 323 C PHE A 23 4.307 15.490 -5.302 1.00 25.00 C ATOM 324 O PHE A 23 5.055 14.814 -4.590 1.00 25.00 O ATOM 325 CB PHE A 23 4.798 17.607 -6.560 1.00 25.00 C ATOM 326 CG PHE A 23 6.264 17.392 -6.831 1.00 25.00 C ATOM 327 CD1 PHE A 23 7.130 18.487 -6.828 1.00 25.00 C ATOM 328 CD2 PHE A 23 6.785 16.111 -7.110 1.00 25.00 C ATOM 329 CE1 PHE A 23 8.512 18.321 -7.100 1.00 25.00 C ATOM 330 CE2 PHE A 23 8.165 15.933 -7.370 1.00 25.00 C ATOM 331 CZ PHE A 23 9.027 17.042 -7.363 1.00 25.00 C ATOM 0 H PHE A 23 6.124 16.912 -4.191 1.00 25.00 H new ATOM 0 HA PHE A 23 3.313 17.381 -5.029 1.00 25.00 H new ATOM 0 HB2 PHE A 23 4.220 17.167 -7.373 1.00 25.00 H new ATOM 0 HB3 PHE A 23 4.591 18.677 -6.564 1.00 25.00 H new ATOM 0 HD1 PHE A 23 6.743 19.473 -6.616 1.00 25.00 H new ATOM 0 HD2 PHE A 23 6.124 15.257 -7.125 1.00 25.00 H new ATOM 0 HE1 PHE A 23 9.168 19.179 -7.105 1.00 25.00 H new ATOM 0 HE2 PHE A 23 8.554 14.946 -7.573 1.00 25.00 H new ATOM 0 HZ PHE A 23 10.081 16.911 -7.559 1.00 25.00 H new ATOM 341 N TYR A 24 3.532 14.964 -6.232 1.00 25.00 N ATOM 342 CA TYR A 24 3.584 13.554 -6.566 1.00 25.00 C ATOM 343 C TYR A 24 4.253 13.560 -7.918 1.00 25.00 C ATOM 344 O TYR A 24 4.046 14.480 -8.697 1.00 25.00 O ATOM 345 CB TYR A 24 2.187 12.959 -6.732 1.00 25.00 C ATOM 346 CG TYR A 24 1.431 12.729 -5.451 1.00 25.00 C ATOM 347 CD1 TYR A 24 1.913 11.838 -4.480 1.00 25.00 C ATOM 348 CD2 TYR A 24 0.204 13.371 -5.220 1.00 25.00 C ATOM 349 CE1 TYR A 24 1.179 11.591 -3.288 1.00 25.00 C ATOM 350 CE2 TYR A 24 -0.538 13.120 -4.039 1.00 25.00 C ATOM 351 CZ TYR A 24 -0.042 12.232 -3.082 1.00 25.00 C ATOM 352 OH TYR A 24 -0.755 11.981 -1.939 1.00 25.00 O ATOM 0 H TYR A 24 2.853 15.499 -6.774 1.00 25.00 H new ATOM 0 HA TYR A 24 4.088 12.970 -5.796 1.00 25.00 H new ATOM 0 HB2 TYR A 24 1.600 13.623 -7.367 1.00 25.00 H new ATOM 0 HB3 TYR A 24 2.275 12.009 -7.259 1.00 25.00 H new ATOM 0 HD1 TYR A 24 2.854 11.333 -4.640 1.00 25.00 H new ATOM 0 HD2 TYR A 24 -0.180 14.066 -5.952 1.00 25.00 H new ATOM 0 HE1 TYR A 24 1.566 10.909 -2.545 1.00 25.00 H new ATOM 0 HE2 TYR A 24 -1.485 13.614 -3.879 1.00 25.00 H new ATOM 0 HH TYR A 24 -1.582 12.507 -1.947 1.00 25.00 H new ATOM 362 N SER A 25 5.056 12.557 -8.194 1.00 25.00 N ATOM 363 CA SER A 25 5.739 12.446 -9.467 1.00 25.00 C ATOM 364 C SER A 25 5.574 11.020 -9.921 1.00 25.00 C ATOM 365 O SER A 25 5.584 10.097 -9.099 1.00 25.00 O ATOM 366 CB SER A 25 7.220 12.780 -9.308 1.00 25.00 C ATOM 367 OG SER A 25 7.905 12.651 -10.540 1.00 25.00 O ATOM 0 H SER A 25 5.255 11.796 -7.545 1.00 25.00 H new ATOM 0 HA SER A 25 5.323 13.142 -10.195 1.00 25.00 H new ATOM 0 HB2 SER A 25 7.329 13.797 -8.932 1.00 25.00 H new ATOM 0 HB3 SER A 25 7.668 12.117 -8.568 1.00 25.00 H new ATOM 0 HG SER A 25 8.851 12.872 -10.413 1.00 25.00 H new ATOM 373 N CYS A 26 5.408 10.841 -11.216 1.00 25.00 N ATOM 374 CA CYS A 26 5.291 9.520 -11.793 1.00 25.00 C ATOM 375 C CYS A 26 6.416 9.384 -12.794 1.00 25.00 C ATOM 376 O CYS A 26 6.598 10.253 -13.647 1.00 25.00 O ATOM 377 CB CYS A 26 3.929 9.349 -12.465 1.00 25.00 C ATOM 378 SG CYS A 26 3.236 7.677 -12.263 1.00 25.00 S ATOM 0 H CYS A 26 5.351 11.602 -11.893 1.00 25.00 H new ATOM 0 HA CYS A 26 5.363 8.746 -11.029 1.00 25.00 H new ATOM 0 HB2 CYS A 26 3.232 10.077 -12.050 1.00 25.00 H new ATOM 0 HB3 CYS A 26 4.025 9.570 -13.528 1.00 25.00 H new ATOM 383 N ALA A 27 7.185 8.316 -12.666 1.00 25.00 N ATOM 384 CA ALA A 27 8.295 8.044 -13.568 1.00 25.00 C ATOM 385 C ALA A 27 8.282 6.548 -13.861 1.00 25.00 C ATOM 386 O ALA A 27 8.328 5.746 -12.930 1.00 25.00 O ATOM 387 CB ALA A 27 9.622 8.468 -12.924 1.00 25.00 C ATOM 0 H ALA A 27 7.059 7.614 -11.937 1.00 25.00 H new ATOM 0 HA ALA A 27 8.193 8.610 -14.494 1.00 25.00 H new ATOM 0 HB1 ALA A 27 10.443 8.259 -13.610 1.00 25.00 H new ATOM 0 HB2 ALA A 27 9.595 9.535 -12.705 1.00 25.00 H new ATOM 0 HB3 ALA A 27 9.772 7.912 -11.999 1.00 25.00 H new ATOM 393 N ALA A 28 8.149 6.189 -15.131 1.00 25.00 N ATOM 394 CA ALA A 28 8.053 4.790 -15.577 1.00 25.00 C ATOM 395 C ALA A 28 6.917 4.035 -14.858 1.00 25.00 C ATOM 396 O ALA A 28 7.014 2.836 -14.590 1.00 25.00 O ATOM 397 CB ALA A 28 9.409 4.068 -15.387 1.00 25.00 C ATOM 0 H ALA A 28 8.103 6.863 -15.895 1.00 25.00 H new ATOM 0 HA ALA A 28 7.809 4.796 -16.639 1.00 25.00 H new ATOM 0 HB1 ALA A 28 9.321 3.034 -15.722 1.00 25.00 H new ATOM 0 HB2 ALA A 28 10.176 4.575 -15.972 1.00 25.00 H new ATOM 0 HB3 ALA A 28 9.686 4.086 -14.333 1.00 25.00 H new ATOM 403 N GLY A 29 5.852 4.753 -14.524 1.00 25.00 N ATOM 404 CA GLY A 29 4.726 4.149 -13.826 1.00 25.00 C ATOM 405 C GLY A 29 5.014 3.825 -12.368 1.00 25.00 C ATOM 406 O GLY A 29 4.354 2.964 -11.774 1.00 25.00 O ATOM 0 H GLY A 29 5.745 5.748 -14.724 1.00 25.00 H new ATOM 0 HA2 GLY A 29 3.873 4.825 -13.877 1.00 25.00 H new ATOM 0 HA3 GLY A 29 4.438 3.233 -14.343 1.00 25.00 H new ATOM 410 N ARG A 30 6.012 4.480 -11.788 1.00 25.00 N ATOM 411 CA ARG A 30 6.375 4.283 -10.379 1.00 25.00 C ATOM 412 C ARG A 30 6.196 5.609 -9.668 1.00 25.00 C ATOM 413 O ARG A 30 6.339 6.662 -10.280 1.00 25.00 O ATOM 414 CB ARG A 30 7.832 3.811 -10.249 1.00 25.00 C ATOM 415 CG ARG A 30 8.167 2.556 -11.062 1.00 25.00 C ATOM 416 CD ARG A 30 7.371 1.332 -10.604 1.00 25.00 C ATOM 417 NE ARG A 30 7.643 0.172 -11.470 1.00 25.00 N ATOM 418 CZ ARG A 30 6.931 -0.170 -12.541 1.00 25.00 C ATOM 419 NH1 ARG A 30 7.300 -1.210 -13.238 1.00 25.00 N ATOM 420 NH2 ARG A 30 5.870 0.493 -12.929 1.00 25.00 N ATOM 0 H ARG A 30 6.594 5.162 -12.274 1.00 25.00 H new ATOM 0 HA ARG A 30 5.739 3.516 -9.936 1.00 25.00 H new ATOM 0 HB2 ARG A 30 8.492 4.619 -10.563 1.00 25.00 H new ATOM 0 HB3 ARG A 30 8.045 3.616 -9.198 1.00 25.00 H new ATOM 0 HG2 ARG A 30 7.963 2.745 -12.116 1.00 25.00 H new ATOM 0 HG3 ARG A 30 9.233 2.345 -10.976 1.00 25.00 H new ATOM 0 HD2 ARG A 30 7.630 1.090 -9.573 1.00 25.00 H new ATOM 0 HD3 ARG A 30 6.305 1.560 -10.619 1.00 25.00 H new ATOM 0 HE ARG A 30 8.441 -0.416 -11.230 1.00 25.00 H new ATOM 0 HH11 ARG A 30 8.122 -1.746 -12.959 1.00 25.00 H new ATOM 0 HH12 ARG A 30 6.766 -1.487 -14.062 1.00 25.00 H new ATOM 0 HH21 ARG A 30 5.558 1.309 -12.403 1.00 25.00 H new ATOM 0 HH22 ARG A 30 5.356 0.193 -13.757 1.00 25.00 H new ATOM 434 N LEU A 31 5.837 5.551 -8.395 1.00 25.00 N ATOM 435 CA LEU A 31 5.543 6.753 -7.620 1.00 25.00 C ATOM 436 C LEU A 31 6.764 7.294 -6.901 1.00 25.00 C ATOM 437 O LEU A 31 7.399 6.587 -6.123 1.00 25.00 O ATOM 438 CB LEU A 31 4.470 6.435 -6.570 1.00 25.00 C ATOM 439 CG LEU A 31 4.100 7.573 -5.601 1.00 25.00 C ATOM 440 CD1 LEU A 31 3.623 8.828 -6.338 1.00 25.00 C ATOM 441 CD2 LEU A 31 3.022 7.071 -4.642 1.00 25.00 C ATOM 0 H LEU A 31 5.741 4.681 -7.872 1.00 25.00 H new ATOM 0 HA LEU A 31 5.198 7.510 -8.325 1.00 25.00 H new ATOM 0 HB2 LEU A 31 3.565 6.122 -7.091 1.00 25.00 H new ATOM 0 HB3 LEU A 31 4.810 5.583 -5.982 1.00 25.00 H new ATOM 0 HG LEU A 31 4.993 7.859 -5.046 1.00 25.00 H new ATOM 0 HD11 LEU A 31 3.374 9.603 -5.613 1.00 25.00 H new ATOM 0 HD12 LEU A 31 4.415 9.187 -6.995 1.00 25.00 H new ATOM 0 HD13 LEU A 31 2.740 8.588 -6.931 1.00 25.00 H new ATOM 0 HD21 LEU A 31 2.751 7.868 -3.950 1.00 25.00 H new ATOM 0 HD22 LEU A 31 2.142 6.769 -5.210 1.00 25.00 H new ATOM 0 HD23 LEU A 31 3.403 6.217 -4.081 1.00 25.00 H new ATOM 453 N PHE A 32 7.007 8.580 -7.082 1.00 25.00 N ATOM 454 CA PHE A 32 7.989 9.308 -6.297 1.00 25.00 C ATOM 455 C PHE A 32 7.233 10.436 -5.598 1.00 25.00 C ATOM 456 O PHE A 32 6.437 11.128 -6.220 1.00 25.00 O ATOM 457 CB PHE A 32 9.087 9.876 -7.196 1.00 25.00 C ATOM 458 CG PHE A 32 10.017 8.833 -7.739 1.00 25.00 C ATOM 459 CD1 PHE A 32 9.618 8.015 -8.806 1.00 25.00 C ATOM 460 CD2 PHE A 32 11.298 8.658 -7.181 1.00 25.00 C ATOM 461 CE1 PHE A 32 10.483 7.018 -9.322 1.00 25.00 C ATOM 462 CE2 PHE A 32 12.177 7.665 -7.687 1.00 25.00 C ATOM 463 CZ PHE A 32 11.766 6.845 -8.761 1.00 25.00 C ATOM 0 H PHE A 32 6.528 9.150 -7.779 1.00 25.00 H new ATOM 0 HA PHE A 32 8.476 8.653 -5.575 1.00 25.00 H new ATOM 0 HB2 PHE A 32 8.625 10.408 -8.028 1.00 25.00 H new ATOM 0 HB3 PHE A 32 9.665 10.608 -6.632 1.00 25.00 H new ATOM 0 HD1 PHE A 32 8.638 8.147 -9.240 1.00 25.00 H new ATOM 0 HD2 PHE A 32 11.615 9.285 -6.361 1.00 25.00 H new ATOM 0 HE1 PHE A 32 10.161 6.393 -10.142 1.00 25.00 H new ATOM 0 HE2 PHE A 32 13.157 7.537 -7.252 1.00 25.00 H new ATOM 0 HZ PHE A 32 12.431 6.089 -9.151 1.00 25.00 H new ATOM 473 N GLN A 33 7.455 10.606 -4.307 1.00 25.00 N ATOM 474 CA GLN A 33 6.851 11.706 -3.555 1.00 25.00 C ATOM 475 C GLN A 33 8.036 12.580 -3.147 1.00 25.00 C ATOM 476 O GLN A 33 8.879 12.151 -2.367 1.00 25.00 O ATOM 477 CB GLN A 33 6.070 11.165 -2.347 1.00 25.00 C ATOM 478 CG GLN A 33 4.766 10.427 -2.735 1.00 25.00 C ATOM 479 CD GLN A 33 4.231 9.547 -1.615 1.00 25.00 C ATOM 480 OE1 GLN A 33 4.295 8.320 -1.685 1.00 25.00 O ATOM 481 NE2 GLN A 33 3.686 10.152 -0.600 1.00 25.00 N ATOM 0 H GLN A 33 8.052 9.995 -3.749 1.00 25.00 H new ATOM 0 HA GLN A 33 6.123 12.276 -4.132 1.00 25.00 H new ATOM 0 HB2 GLN A 33 6.710 10.484 -1.786 1.00 25.00 H new ATOM 0 HB3 GLN A 33 5.825 11.993 -1.682 1.00 25.00 H new ATOM 0 HG2 GLN A 33 4.007 11.160 -3.009 1.00 25.00 H new ATOM 0 HG3 GLN A 33 4.950 9.813 -3.617 1.00 25.00 H new ATOM 0 HE21 GLN A 33 3.649 11.171 -0.573 1.00 25.00 H new ATOM 0 HE22 GLN A 33 3.296 9.607 0.169 1.00 25.00 H new ATOM 490 N GLN A 34 8.167 13.738 -3.783 1.00 25.00 N ATOM 491 CA GLN A 34 9.371 14.574 -3.659 1.00 25.00 C ATOM 492 C GLN A 34 8.980 16.045 -3.667 1.00 25.00 C ATOM 493 O GLN A 34 7.849 16.376 -3.985 1.00 25.00 O ATOM 494 CB GLN A 34 10.310 14.323 -4.849 1.00 25.00 C ATOM 495 CG GLN A 34 10.882 12.914 -4.931 1.00 25.00 C ATOM 496 CD GLN A 34 11.708 12.715 -6.181 1.00 25.00 C ATOM 497 OE1 GLN A 34 11.211 12.843 -7.287 1.00 25.00 O ATOM 498 NE2 GLN A 34 12.966 12.411 -6.013 1.00 25.00 N ATOM 0 H GLN A 34 7.452 14.128 -4.397 1.00 25.00 H new ATOM 0 HA GLN A 34 9.873 14.320 -2.725 1.00 25.00 H new ATOM 0 HB2 GLN A 34 9.768 14.533 -5.771 1.00 25.00 H new ATOM 0 HB3 GLN A 34 11.136 15.032 -4.796 1.00 25.00 H new ATOM 0 HG2 GLN A 34 11.499 12.721 -4.053 1.00 25.00 H new ATOM 0 HG3 GLN A 34 10.068 12.190 -4.914 1.00 25.00 H new ATOM 0 HE21 GLN A 34 13.346 12.313 -5.071 1.00 25.00 H new ATOM 0 HE22 GLN A 34 13.570 12.272 -6.823 1.00 25.00 H new ATOM 507 N SER A 35 9.924 16.921 -3.352 1.00 25.00 N ATOM 508 CA SER A 35 9.693 18.364 -3.383 1.00 25.00 C ATOM 509 C SER A 35 10.614 18.999 -4.419 1.00 25.00 C ATOM 510 O SER A 35 11.627 18.418 -4.794 1.00 25.00 O ATOM 511 CB SER A 35 9.971 18.963 -2.003 1.00 25.00 C ATOM 512 OG SER A 35 11.290 18.652 -1.583 1.00 25.00 O ATOM 0 H SER A 35 10.868 16.657 -3.069 1.00 25.00 H new ATOM 0 HA SER A 35 8.655 18.561 -3.651 1.00 25.00 H new ATOM 0 HB2 SER A 35 9.839 20.044 -2.036 1.00 25.00 H new ATOM 0 HB3 SER A 35 9.252 18.576 -1.281 1.00 25.00 H new ATOM 0 HG SER A 35 11.453 19.044 -0.700 1.00 25.00 H new ATOM 518 N CYS A 36 10.266 20.196 -4.864 1.00 25.00 N ATOM 519 CA CYS A 36 11.074 20.929 -5.839 1.00 25.00 C ATOM 520 C CYS A 36 12.101 21.753 -5.055 1.00 25.00 C ATOM 521 O CYS A 36 11.737 22.403 -4.087 1.00 25.00 O ATOM 522 CB CYS A 36 10.174 21.836 -6.674 1.00 25.00 C ATOM 523 SG CYS A 36 11.023 22.638 -8.063 1.00 25.00 S ATOM 0 H CYS A 36 9.424 20.688 -4.566 1.00 25.00 H new ATOM 0 HA CYS A 36 11.583 20.248 -6.520 1.00 25.00 H new ATOM 0 HB2 CYS A 36 9.341 21.249 -7.060 1.00 25.00 H new ATOM 0 HB3 CYS A 36 9.749 22.604 -6.028 1.00 25.00 H new ATOM 528 N PRO A 37 13.403 21.644 -5.382 1.00 25.00 N ATOM 529 CA PRO A 37 14.357 22.287 -4.464 1.00 25.00 C ATOM 530 C PRO A 37 14.339 23.825 -4.401 1.00 25.00 C ATOM 531 O PRO A 37 14.254 24.391 -3.315 1.00 25.00 O ATOM 532 CB PRO A 37 15.712 21.764 -4.961 1.00 25.00 C ATOM 533 CG PRO A 37 15.493 21.462 -6.410 1.00 25.00 C ATOM 534 CD PRO A 37 14.094 20.910 -6.461 1.00 25.00 C ATOM 0 HA PRO A 37 14.104 22.035 -3.434 1.00 25.00 H new ATOM 0 HB2 PRO A 37 16.497 22.507 -4.826 1.00 25.00 H new ATOM 0 HB3 PRO A 37 16.018 20.873 -4.413 1.00 25.00 H new ATOM 0 HG2 PRO A 37 15.591 22.358 -7.023 1.00 25.00 H new ATOM 0 HG3 PRO A 37 16.220 20.740 -6.781 1.00 25.00 H new ATOM 0 HD2 PRO A 37 13.627 21.085 -7.430 1.00 25.00 H new ATOM 0 HD3 PRO A 37 14.079 19.834 -6.290 1.00 25.00 H new ATOM 542 N THR A 38 14.504 24.503 -5.530 1.00 25.00 N ATOM 543 CA THR A 38 14.519 25.971 -5.554 1.00 25.00 C ATOM 544 C THR A 38 13.234 26.555 -6.148 1.00 25.00 C ATOM 545 O THR A 38 12.683 26.003 -7.097 1.00 25.00 O ATOM 546 CB THR A 38 15.779 26.505 -6.299 1.00 25.00 C ATOM 547 OG1 THR A 38 15.819 27.932 -6.218 1.00 25.00 O ATOM 548 CG2 THR A 38 15.794 26.105 -7.766 1.00 25.00 C ATOM 0 H THR A 38 14.630 24.066 -6.443 1.00 25.00 H new ATOM 0 HA THR A 38 14.569 26.307 -4.518 1.00 25.00 H new ATOM 0 HB THR A 38 16.649 26.062 -5.814 1.00 25.00 H new ATOM 0 HG1 THR A 38 16.613 28.264 -6.686 1.00 25.00 H new ATOM 0 HG21 THR A 38 16.691 26.501 -8.242 1.00 25.00 H new ATOM 0 HG22 THR A 38 15.790 25.018 -7.847 1.00 25.00 H new ATOM 0 HG23 THR A 38 14.912 26.509 -8.262 1.00 25.00 H new ATOM 556 N GLY A 39 12.775 27.682 -5.611 1.00 25.00 N ATOM 557 CA GLY A 39 11.702 28.433 -6.256 1.00 25.00 C ATOM 558 C GLY A 39 10.333 27.789 -6.225 1.00 25.00 C ATOM 559 O GLY A 39 9.486 28.139 -7.034 1.00 25.00 O ATOM 0 H GLY A 39 13.123 28.091 -4.744 1.00 25.00 H new ATOM 0 HA2 GLY A 39 11.633 29.411 -5.780 1.00 25.00 H new ATOM 0 HA3 GLY A 39 11.979 28.603 -7.296 1.00 25.00 H new ATOM 563 N LEU A 40 10.172 26.779 -5.383 1.00 25.00 N ATOM 564 CA LEU A 40 9.091 25.803 -5.524 1.00 25.00 C ATOM 565 C LEU A 40 7.647 26.309 -5.681 1.00 25.00 C ATOM 566 O LEU A 40 6.988 26.711 -4.728 1.00 25.00 O ATOM 567 CB LEU A 40 9.144 24.842 -4.311 1.00 25.00 C ATOM 568 CG LEU A 40 9.677 25.336 -2.937 1.00 25.00 C ATOM 569 CD1 LEU A 40 8.843 26.448 -2.292 1.00 25.00 C ATOM 570 CD2 LEU A 40 9.726 24.152 -1.969 1.00 25.00 C ATOM 0 H LEU A 40 10.783 26.609 -4.584 1.00 25.00 H new ATOM 0 HA LEU A 40 9.297 25.338 -6.488 1.00 25.00 H new ATOM 0 HB2 LEU A 40 8.132 24.472 -4.149 1.00 25.00 H new ATOM 0 HB3 LEU A 40 9.753 23.987 -4.604 1.00 25.00 H new ATOM 0 HG LEU A 40 10.663 25.758 -3.132 1.00 25.00 H new ATOM 0 HD11 LEU A 40 9.288 26.730 -1.338 1.00 25.00 H new ATOM 0 HD12 LEU A 40 8.820 27.315 -2.952 1.00 25.00 H new ATOM 0 HD13 LEU A 40 7.826 26.091 -2.127 1.00 25.00 H new ATOM 0 HD21 LEU A 40 10.099 24.488 -1.002 1.00 25.00 H new ATOM 0 HD22 LEU A 40 8.725 23.739 -1.848 1.00 25.00 H new ATOM 0 HD23 LEU A 40 10.390 23.384 -2.367 1.00 25.00 H new ATOM 582 N VAL A 41 7.123 26.084 -6.882 1.00 25.00 N ATOM 583 CA VAL A 41 5.693 26.189 -7.184 1.00 25.00 C ATOM 584 C VAL A 41 5.440 25.103 -8.228 1.00 25.00 C ATOM 585 O VAL A 41 6.381 24.613 -8.858 1.00 25.00 O ATOM 586 CB VAL A 41 5.259 27.588 -7.755 1.00 25.00 C ATOM 587 CG1 VAL A 41 5.383 28.677 -6.686 1.00 25.00 C ATOM 588 CG2 VAL A 41 6.074 27.974 -8.983 1.00 25.00 C ATOM 0 H VAL A 41 7.687 25.819 -7.689 1.00 25.00 H new ATOM 0 HA VAL A 41 5.112 26.072 -6.269 1.00 25.00 H new ATOM 0 HB VAL A 41 4.214 27.500 -8.054 1.00 25.00 H new ATOM 0 HG11 VAL A 41 5.077 29.635 -7.106 1.00 25.00 H new ATOM 0 HG12 VAL A 41 4.742 28.430 -5.839 1.00 25.00 H new ATOM 0 HG13 VAL A 41 6.418 28.742 -6.351 1.00 25.00 H new ATOM 0 HG21 VAL A 41 5.744 28.947 -9.348 1.00 25.00 H new ATOM 0 HG22 VAL A 41 7.130 28.025 -8.718 1.00 25.00 H new ATOM 0 HG23 VAL A 41 5.932 27.227 -9.764 1.00 25.00 H new ATOM 598 N PHE A 42 4.188 24.716 -8.410 1.00 25.00 N ATOM 599 CA PHE A 42 3.833 23.679 -9.377 1.00 25.00 C ATOM 600 C PHE A 42 2.957 24.275 -10.469 1.00 25.00 C ATOM 601 O PHE A 42 1.964 24.941 -10.183 1.00 25.00 O ATOM 602 CB PHE A 42 3.091 22.544 -8.666 1.00 25.00 C ATOM 603 CG PHE A 42 2.482 21.538 -9.605 1.00 25.00 C ATOM 604 CD1 PHE A 42 3.263 20.901 -10.586 1.00 25.00 C ATOM 605 CD2 PHE A 42 1.112 21.233 -9.522 1.00 25.00 C ATOM 606 CE1 PHE A 42 2.680 19.980 -11.483 1.00 25.00 C ATOM 607 CE2 PHE A 42 0.527 20.300 -10.407 1.00 25.00 C ATOM 608 CZ PHE A 42 1.313 19.675 -11.389 1.00 25.00 C ATOM 0 H PHE A 42 3.394 25.104 -7.900 1.00 25.00 H new ATOM 0 HA PHE A 42 4.740 23.280 -9.830 1.00 25.00 H new ATOM 0 HB2 PHE A 42 3.783 22.032 -7.998 1.00 25.00 H new ATOM 0 HB3 PHE A 42 2.304 22.970 -8.044 1.00 25.00 H new ATOM 0 HD1 PHE A 42 4.319 21.119 -10.654 1.00 25.00 H new ATOM 0 HD2 PHE A 42 0.501 21.717 -8.774 1.00 25.00 H new ATOM 0 HE1 PHE A 42 3.287 19.509 -12.243 1.00 25.00 H new ATOM 0 HE2 PHE A 42 -0.525 20.067 -10.328 1.00 25.00 H new ATOM 0 HZ PHE A 42 0.868 18.963 -12.068 1.00 25.00 H new ATOM 618 N SER A 43 3.321 24.022 -11.718 1.00 25.00 N ATOM 619 CA SER A 43 2.557 24.508 -12.858 1.00 25.00 C ATOM 620 C SER A 43 1.873 23.342 -13.555 1.00 25.00 C ATOM 621 O SER A 43 2.516 22.459 -14.130 1.00 25.00 O ATOM 622 CB SER A 43 3.470 25.234 -13.834 1.00 25.00 C ATOM 623 OG SER A 43 2.733 25.649 -14.970 1.00 25.00 O ATOM 0 H SER A 43 4.147 23.479 -11.969 1.00 25.00 H new ATOM 0 HA SER A 43 1.800 25.207 -12.503 1.00 25.00 H new ATOM 0 HB2 SER A 43 3.922 26.099 -13.348 1.00 25.00 H new ATOM 0 HB3 SER A 43 4.285 24.578 -14.139 1.00 25.00 H new ATOM 0 HG SER A 43 3.328 26.117 -15.593 1.00 25.00 H new ATOM 629 N ASN A 44 0.549 23.346 -13.502 1.00 25.00 N ATOM 630 CA ASN A 44 -0.257 22.278 -14.095 1.00 25.00 C ATOM 631 C ASN A 44 -0.097 22.177 -15.610 1.00 25.00 C ATOM 632 O ASN A 44 -0.214 21.095 -16.166 1.00 25.00 O ATOM 633 CB ASN A 44 -1.741 22.513 -13.787 1.00 25.00 C ATOM 634 CG ASN A 44 -2.119 22.079 -12.396 1.00 25.00 C ATOM 635 OD1 ASN A 44 -2.056 20.910 -12.070 1.00 25.00 O ATOM 636 ND2 ASN A 44 -2.521 23.013 -11.577 1.00 25.00 N ATOM 0 H ASN A 44 0.003 24.081 -13.052 1.00 25.00 H new ATOM 0 HA ASN A 44 0.099 21.347 -13.655 1.00 25.00 H new ATOM 0 HB2 ASN A 44 -1.970 23.572 -13.908 1.00 25.00 H new ATOM 0 HB3 ASN A 44 -2.349 21.970 -14.511 1.00 25.00 H new ATOM 0 HD21 ASN A 44 -2.796 22.772 -10.625 1.00 25.00 H new ATOM 0 HD22 ASN A 44 -2.560 23.983 -11.889 1.00 25.00 H new ATOM 643 N SER A 45 0.150 23.297 -16.278 1.00 25.00 N ATOM 644 CA SER A 45 0.218 23.315 -17.744 1.00 25.00 C ATOM 645 C SER A 45 1.388 22.510 -18.304 1.00 25.00 C ATOM 646 O SER A 45 1.280 21.932 -19.376 1.00 25.00 O ATOM 647 CB SER A 45 0.319 24.756 -18.237 1.00 25.00 C ATOM 648 OG SER A 45 1.403 25.420 -17.612 1.00 25.00 O ATOM 0 H SER A 45 0.307 24.203 -15.836 1.00 25.00 H new ATOM 0 HA SER A 45 -0.697 22.844 -18.104 1.00 25.00 H new ATOM 0 HB2 SER A 45 0.453 24.768 -19.319 1.00 25.00 H new ATOM 0 HB3 SER A 45 -0.610 25.285 -18.025 1.00 25.00 H new ATOM 0 HG SER A 45 1.455 26.342 -17.940 1.00 25.00 H new ATOM 654 N CYS A 46 2.491 22.463 -17.572 1.00 25.00 N ATOM 655 CA CYS A 46 3.659 21.690 -17.997 1.00 25.00 C ATOM 656 C CYS A 46 3.767 20.403 -17.188 1.00 25.00 C ATOM 657 O CYS A 46 4.662 19.597 -17.427 1.00 25.00 O ATOM 658 CB CYS A 46 4.936 22.513 -17.796 1.00 25.00 C ATOM 659 SG CYS A 46 5.210 22.961 -16.054 1.00 25.00 S ATOM 0 H CYS A 46 2.606 22.948 -16.682 1.00 25.00 H new ATOM 0 HA CYS A 46 3.541 21.445 -19.053 1.00 25.00 H new ATOM 0 HB2 CYS A 46 5.792 21.945 -18.160 1.00 25.00 H new ATOM 0 HB3 CYS A 46 4.877 23.421 -18.396 1.00 25.00 H new ATOM 664 N LYS A 47 2.887 20.257 -16.194 1.00 25.00 N ATOM 665 CA LYS A 47 2.939 19.149 -15.223 1.00 25.00 C ATOM 666 C LYS A 47 4.342 19.095 -14.626 1.00 25.00 C ATOM 667 O LYS A 47 4.925 18.022 -14.477 1.00 25.00 O ATOM 668 CB LYS A 47 2.575 17.806 -15.882 1.00 25.00 C ATOM 669 CG LYS A 47 1.142 17.734 -16.422 1.00 25.00 C ATOM 670 CD LYS A 47 0.110 17.553 -15.298 1.00 25.00 C ATOM 671 CE LYS A 47 -0.401 16.109 -15.229 1.00 25.00 C ATOM 672 NZ LYS A 47 0.696 15.120 -14.924 1.00 25.00 N ATOM 0 H LYS A 47 2.114 20.903 -16.035 1.00 25.00 H new ATOM 0 HA LYS A 47 2.206 19.326 -14.436 1.00 25.00 H new ATOM 0 HB2 LYS A 47 3.269 17.617 -16.701 1.00 25.00 H new ATOM 0 HB3 LYS A 47 2.717 17.007 -15.154 1.00 25.00 H new ATOM 0 HG2 LYS A 47 0.918 18.645 -16.976 1.00 25.00 H new ATOM 0 HG3 LYS A 47 1.061 16.905 -17.125 1.00 25.00 H new ATOM 0 HD2 LYS A 47 0.559 17.827 -14.343 1.00 25.00 H new ATOM 0 HD3 LYS A 47 -0.729 18.229 -15.461 1.00 25.00 H new ATOM 0 HE2 LYS A 47 -1.173 16.037 -14.463 1.00 25.00 H new ATOM 0 HE3 LYS A 47 -0.868 15.847 -16.178 1.00 25.00 H new ATOM 0 HZ1 LYS A 47 0.276 14.218 -14.623 1.00 25.00 H new ATOM 0 HZ2 LYS A 47 1.272 14.966 -15.776 1.00 25.00 H new ATOM 0 HZ3 LYS A 47 1.298 15.493 -14.162 1.00 25.00 H new ATOM 686 N CYS A 48 4.887 20.269 -14.335 1.00 25.00 N ATOM 687 CA CYS A 48 6.273 20.400 -13.912 1.00 25.00 C ATOM 688 C CYS A 48 6.432 21.488 -12.849 1.00 25.00 C ATOM 689 O CYS A 48 5.515 22.280 -12.610 1.00 25.00 O ATOM 690 CB CYS A 48 7.151 20.729 -15.134 1.00 25.00 C ATOM 691 SG CYS A 48 7.150 22.478 -15.681 1.00 25.00 S ATOM 0 H CYS A 48 4.382 21.154 -14.386 1.00 25.00 H new ATOM 0 HA CYS A 48 6.589 19.454 -13.471 1.00 25.00 H new ATOM 0 HB2 CYS A 48 8.177 20.442 -14.906 1.00 25.00 H new ATOM 0 HB3 CYS A 48 6.824 20.109 -15.968 1.00 25.00 H new ATOM 696 N CYS A 49 7.599 21.531 -12.223 1.00 25.00 N ATOM 697 CA CYS A 49 7.924 22.587 -11.272 1.00 25.00 C ATOM 698 C CYS A 49 8.485 23.750 -12.072 1.00 25.00 C ATOM 699 O CYS A 49 9.277 23.541 -12.990 1.00 25.00 O ATOM 700 CB CYS A 49 8.987 22.121 -10.271 1.00 25.00 C ATOM 701 SG CYS A 49 9.488 23.441 -9.112 1.00 25.00 S ATOM 0 H CYS A 49 8.341 20.844 -12.357 1.00 25.00 H new ATOM 0 HA CYS A 49 7.031 22.866 -10.713 1.00 25.00 H new ATOM 0 HB2 CYS A 49 8.601 21.273 -9.705 1.00 25.00 H new ATOM 0 HB3 CYS A 49 9.863 21.769 -10.815 1.00 25.00 H new ATOM 706 N THR A 50 8.113 24.959 -11.700 1.00 25.00 N ATOM 707 CA THR A 50 8.654 26.162 -12.318 1.00 25.00 C ATOM 708 C THR A 50 9.139 27.022 -11.172 1.00 25.00 C ATOM 709 O THR A 50 8.815 26.749 -10.021 1.00 25.00 O ATOM 710 CB THR A 50 7.577 26.926 -13.131 1.00 25.00 C ATOM 711 OG1 THR A 50 6.436 27.174 -12.303 1.00 25.00 O ATOM 712 CG2 THR A 50 7.121 26.115 -14.331 1.00 25.00 C ATOM 0 H THR A 50 7.430 25.139 -10.964 1.00 25.00 H new ATOM 0 HA THR A 50 9.449 25.911 -13.020 1.00 25.00 H new ATOM 0 HB THR A 50 8.019 27.862 -13.474 1.00 25.00 H new ATOM 0 HG1 THR A 50 5.757 27.658 -12.818 1.00 25.00 H new ATOM 0 HG21 THR A 50 6.366 26.675 -14.883 1.00 25.00 H new ATOM 0 HG22 THR A 50 7.973 25.917 -14.981 1.00 25.00 H new ATOM 0 HG23 THR A 50 6.696 25.170 -13.992 1.00 25.00 H new ATOM 720 N TRP A 51 9.896 28.062 -11.472 1.00 25.00 N ATOM 721 CA TRP A 51 10.310 29.002 -10.443 1.00 25.00 C ATOM 722 C TRP A 51 9.121 29.927 -10.207 1.00 25.00 C ATOM 723 O TRP A 51 8.326 30.162 -11.120 1.00 25.00 O ATOM 724 CB TRP A 51 11.541 29.791 -10.890 1.00 25.00 C ATOM 725 CG TRP A 51 12.593 29.871 -9.819 1.00 25.00 C ATOM 726 CD1 TRP A 51 13.530 28.937 -9.519 1.00 25.00 C ATOM 727 CD2 TRP A 51 12.816 30.947 -8.881 1.00 25.00 C ATOM 728 NE1 TRP A 51 14.318 29.328 -8.477 1.00 25.00 N ATOM 729 CE2 TRP A 51 13.908 30.558 -8.049 1.00 25.00 C ATOM 730 CE3 TRP A 51 12.206 32.197 -8.659 1.00 25.00 C ATOM 731 CZ2 TRP A 51 14.390 31.372 -7.004 1.00 25.00 C ATOM 732 CZ3 TRP A 51 12.690 33.023 -7.609 1.00 25.00 C ATOM 733 CH2 TRP A 51 13.777 32.595 -6.791 1.00 25.00 C ATOM 0 H TRP A 51 10.235 28.277 -12.410 1.00 25.00 H new ATOM 0 HA TRP A 51 10.592 28.485 -9.526 1.00 25.00 H new ATOM 0 HB2 TRP A 51 11.966 29.323 -11.778 1.00 25.00 H new ATOM 0 HB3 TRP A 51 11.239 30.799 -11.174 1.00 25.00 H new ATOM 0 HD1 TRP A 51 13.639 27.998 -10.042 1.00 25.00 H new ATOM 0 HE1 TRP A 51 15.089 28.789 -8.082 1.00 25.00 H new ATOM 0 HE3 TRP A 51 11.383 32.523 -9.278 1.00 25.00 H new ATOM 0 HZ2 TRP A 51 15.215 31.050 -6.386 1.00 25.00 H new ATOM 0 HZ3 TRP A 51 12.231 33.984 -7.429 1.00 25.00 H new ATOM 0 HH2 TRP A 51 14.127 33.234 -5.994 1.00 25.00 H new