USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 344 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 9 THR OG1 : rot -27:sc= 0.231 USER MOD Set 1.2: A 23 HIS : no HD1:sc= 0.448 K(o=0.68,f=-4.7!) USER MOD Set 1.3: A 27 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0403) USER MOD Set 2.1: A 10 TYR OH : rot 30:sc= 0.899 USER MOD Set 2.2: A 19 SER OG : rot -126:sc= 1.04 USER MOD Single : A 1 LYS N :NH3+ -158:sc= 1.34 (180deg=1.04) USER MOD Single : A 1 LYS NZ :NH3+ 163:sc= -0.033 (180deg=-0.353) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.719 K(o=-0.72,f=-2.9!) USER MOD Single : A 8 ASN : amide:sc= 1.2 K(o=1.2,f=-0.0033) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.244 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.668 USER MOD Single : A 25 LYS NZ :NH3+ 168:sc= -0.0449 (180deg=-0.278) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.0466 X(o=-0.047,f=0.0024) USER MOD Single : A 32 SER OG : rot 180:sc= -0.197 USER MOD Single : A 44 THR OG1 : rot -67:sc= 1.22 USER MOD Single : A 46 ASN : amide:sc= -1.09! C(o=-1.1!,f=-9.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.297 9.094 13.602 1.00 0.00 N ATOM 2 CA LYS A 1 4.308 9.633 12.241 1.00 0.00 C ATOM 3 C LYS A 1 3.792 8.569 11.321 1.00 0.00 C ATOM 4 O LYS A 1 3.365 7.499 11.776 1.00 0.00 O ATOM 5 CB LYS A 1 5.734 9.990 11.809 1.00 0.00 C ATOM 6 CG LYS A 1 6.446 10.973 12.704 1.00 0.00 C ATOM 7 CD LYS A 1 7.855 11.240 12.199 1.00 0.00 C ATOM 8 CE LYS A 1 8.627 12.158 13.130 1.00 0.00 C ATOM 9 NZ LYS A 1 8.726 11.607 14.498 1.00 0.00 N ATOM 0 H1 LYS A 1 4.283 9.878 14.286 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.451 8.504 13.735 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.149 8.517 13.754 1.00 0.00 H new ATOM 0 HA LYS A 1 3.693 10.532 12.205 1.00 0.00 H new ATOM 0 HB2 LYS A 1 6.323 9.074 11.761 1.00 0.00 H new ATOM 0 HB3 LYS A 1 5.699 10.400 10.800 1.00 0.00 H new ATOM 0 HG2 LYS A 1 5.886 11.907 12.744 1.00 0.00 H new ATOM 0 HG3 LYS A 1 6.487 10.582 13.721 1.00 0.00 H new ATOM 0 HD2 LYS A 1 8.389 10.295 12.096 1.00 0.00 H new ATOM 0 HD3 LYS A 1 7.806 11.688 11.206 1.00 0.00 H new ATOM 0 HE2 LYS A 1 9.629 12.319 12.731 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.138 13.131 13.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 9.482 12.098 15.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 7.822 11.743 14.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 8.944 10.591 14.448 1.00 0.00 H new ATOM 25 N THR A 2 3.830 8.831 10.048 1.00 0.00 N ATOM 26 CA THR A 2 3.421 7.863 9.092 1.00 0.00 C ATOM 27 C THR A 2 4.550 7.544 8.137 1.00 0.00 C ATOM 28 O THR A 2 5.213 8.433 7.584 1.00 0.00 O ATOM 29 CB THR A 2 2.150 8.270 8.323 1.00 0.00 C ATOM 30 OG1 THR A 2 2.282 9.600 7.805 1.00 0.00 O ATOM 31 CG2 THR A 2 0.920 8.182 9.205 1.00 0.00 C ATOM 0 H THR A 2 4.144 9.717 9.652 1.00 0.00 H new ATOM 0 HA THR A 2 3.165 6.964 9.652 1.00 0.00 H new ATOM 0 HB THR A 2 2.028 7.573 7.494 1.00 0.00 H new ATOM 0 HG1 THR A 2 1.467 9.844 7.318 1.00 0.00 H new ATOM 0 HG21 THR A 2 0.040 8.476 8.633 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.798 7.158 9.558 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.036 8.849 10.059 1.00 0.00 H new ATOM 39 N CYS A 3 4.777 6.304 7.981 1.00 0.00 N ATOM 40 CA CYS A 3 5.786 5.803 7.125 1.00 0.00 C ATOM 41 C CYS A 3 5.069 5.040 6.038 1.00 0.00 C ATOM 42 O CYS A 3 4.103 4.345 6.317 1.00 0.00 O ATOM 43 CB CYS A 3 6.751 4.905 7.934 1.00 0.00 C ATOM 44 SG CYS A 3 7.694 5.774 9.270 1.00 0.00 S ATOM 0 H CYS A 3 4.249 5.576 8.461 1.00 0.00 H new ATOM 0 HA CYS A 3 6.395 6.593 6.685 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.178 4.094 8.383 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.462 4.449 7.245 1.00 0.00 H new ATOM 49 N GLU A 4 5.458 5.198 4.816 1.00 0.00 N ATOM 50 CA GLU A 4 4.745 4.550 3.760 1.00 0.00 C ATOM 51 C GLU A 4 5.731 3.886 2.837 1.00 0.00 C ATOM 52 O GLU A 4 6.853 4.376 2.666 1.00 0.00 O ATOM 53 CB GLU A 4 3.881 5.580 3.036 1.00 0.00 C ATOM 54 CG GLU A 4 2.833 5.000 2.123 1.00 0.00 C ATOM 55 CD GLU A 4 1.833 6.029 1.692 1.00 0.00 C ATOM 56 OE1 GLU A 4 2.051 6.712 0.665 1.00 0.00 O ATOM 57 OE2 GLU A 4 0.804 6.202 2.409 1.00 0.00 O ATOM 0 H GLU A 4 6.256 5.763 4.524 1.00 0.00 H new ATOM 0 HA GLU A 4 4.083 3.778 4.152 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.388 6.206 3.780 1.00 0.00 H new ATOM 0 HB3 GLU A 4 4.531 6.231 2.452 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.315 4.572 1.244 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.318 4.186 2.633 1.00 0.00 H new ATOM 64 N ASN A 5 5.363 2.765 2.309 1.00 0.00 N ATOM 65 CA ASN A 5 6.212 2.021 1.422 1.00 0.00 C ATOM 66 C ASN A 5 5.335 1.112 0.633 1.00 0.00 C ATOM 67 O ASN A 5 4.163 0.966 0.952 1.00 0.00 O ATOM 68 CB ASN A 5 7.272 1.221 2.195 1.00 0.00 C ATOM 69 CG ASN A 5 8.397 0.760 1.290 1.00 0.00 C ATOM 70 OD1 ASN A 5 8.720 1.414 0.296 1.00 0.00 O ATOM 71 ND2 ASN A 5 8.989 -0.335 1.600 1.00 0.00 N ATOM 0 H ASN A 5 4.456 2.331 2.480 1.00 0.00 H new ATOM 0 HA ASN A 5 6.756 2.701 0.766 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.679 1.837 2.997 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.804 0.355 2.664 1.00 0.00 H new ATOM 0 HD21 ASN A 5 9.749 -0.686 1.018 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.700 -0.854 2.429 1.00 0.00 H new ATOM 78 N LEU A 6 5.877 0.528 -0.375 1.00 0.00 N ATOM 79 CA LEU A 6 5.179 -0.309 -1.259 1.00 0.00 C ATOM 80 C LEU A 6 4.732 -1.596 -0.583 1.00 0.00 C ATOM 81 O LEU A 6 5.406 -2.109 0.319 1.00 0.00 O ATOM 82 CB LEU A 6 6.118 -0.628 -2.370 1.00 0.00 C ATOM 83 CG LEU A 6 6.615 0.544 -3.200 1.00 0.00 C ATOM 84 CD1 LEU A 6 7.678 0.074 -4.152 1.00 0.00 C ATOM 85 CD2 LEU A 6 5.475 1.159 -3.971 1.00 0.00 C ATOM 0 H LEU A 6 6.864 0.631 -0.609 1.00 0.00 H new ATOM 0 HA LEU A 6 4.278 0.192 -1.614 1.00 0.00 H new ATOM 0 HB2 LEU A 6 6.984 -1.138 -1.948 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.627 -1.335 -3.039 1.00 0.00 H new ATOM 0 HG LEU A 6 7.034 1.297 -2.533 1.00 0.00 H new ATOM 0 HD11 LEU A 6 8.033 0.916 -4.746 1.00 0.00 H new ATOM 0 HD12 LEU A 6 8.510 -0.349 -3.589 1.00 0.00 H new ATOM 0 HD13 LEU A 6 7.264 -0.687 -4.813 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.845 1.997 -4.561 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.040 0.412 -4.635 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.714 1.513 -3.275 1.00 0.00 H new ATOM 97 N ALA A 7 3.593 -2.083 -1.006 1.00 0.00 N ATOM 98 CA ALA A 7 3.063 -3.346 -0.537 1.00 0.00 C ATOM 99 C ALA A 7 4.004 -4.475 -0.925 1.00 0.00 C ATOM 100 O ALA A 7 4.488 -4.535 -2.069 1.00 0.00 O ATOM 101 CB ALA A 7 1.695 -3.582 -1.122 1.00 0.00 C ATOM 0 H ALA A 7 3.000 -1.614 -1.691 1.00 0.00 H new ATOM 0 HA ALA A 7 2.977 -3.316 0.549 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.305 -4.535 -0.763 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.025 -2.778 -0.817 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.763 -3.605 -2.210 1.00 0.00 H new ATOM 107 N ASN A 8 4.230 -5.370 -0.006 1.00 0.00 N ATOM 108 CA ASN A 8 5.211 -6.438 -0.170 1.00 0.00 C ATOM 109 C ASN A 8 4.691 -7.525 -1.076 1.00 0.00 C ATOM 110 O ASN A 8 5.409 -8.041 -1.935 1.00 0.00 O ATOM 111 CB ASN A 8 5.565 -7.058 1.189 1.00 0.00 C ATOM 112 CG ASN A 8 6.196 -6.083 2.157 1.00 0.00 C ATOM 113 OD1 ASN A 8 7.431 -5.947 2.221 1.00 0.00 O ATOM 114 ND2 ASN A 8 5.379 -5.402 2.919 1.00 0.00 N ATOM 0 H ASN A 8 3.742 -5.391 0.889 1.00 0.00 H new ATOM 0 HA ASN A 8 6.100 -5.994 -0.618 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.660 -7.468 1.638 1.00 0.00 H new ATOM 0 HB3 ASN A 8 6.248 -7.892 1.031 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.749 -4.733 3.594 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.372 -5.540 2.838 1.00 0.00 H new ATOM 121 N THR A 9 3.447 -7.861 -0.914 1.00 0.00 N ATOM 122 CA THR A 9 2.881 -8.963 -1.649 1.00 0.00 C ATOM 123 C THR A 9 1.958 -8.509 -2.770 1.00 0.00 C ATOM 124 O THR A 9 1.238 -9.307 -3.358 1.00 0.00 O ATOM 125 CB THR A 9 2.194 -9.981 -0.708 1.00 0.00 C ATOM 126 OG1 THR A 9 1.291 -9.314 0.192 1.00 0.00 O ATOM 127 CG2 THR A 9 3.223 -10.750 0.103 1.00 0.00 C ATOM 0 H THR A 9 2.800 -7.391 -0.280 1.00 0.00 H new ATOM 0 HA THR A 9 3.713 -9.476 -2.132 1.00 0.00 H new ATOM 0 HB THR A 9 1.635 -10.678 -1.332 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.592 -8.392 0.334 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.715 -11.459 0.757 1.00 0.00 H new ATOM 0 HG22 THR A 9 3.888 -11.290 -0.571 1.00 0.00 H new ATOM 0 HG23 THR A 9 3.805 -10.053 0.706 1.00 0.00 H new ATOM 135 N TYR A 10 2.000 -7.239 -3.080 1.00 0.00 N ATOM 136 CA TYR A 10 1.213 -6.723 -4.184 1.00 0.00 C ATOM 137 C TYR A 10 2.153 -6.612 -5.354 1.00 0.00 C ATOM 138 O TYR A 10 3.009 -5.721 -5.394 1.00 0.00 O ATOM 139 CB TYR A 10 0.618 -5.356 -3.853 1.00 0.00 C ATOM 140 CG TYR A 10 -0.567 -4.925 -4.705 1.00 0.00 C ATOM 141 CD1 TYR A 10 -0.405 -4.372 -5.974 1.00 0.00 C ATOM 142 CD2 TYR A 10 -1.860 -5.056 -4.212 1.00 0.00 C ATOM 143 CE1 TYR A 10 -1.505 -3.968 -6.720 1.00 0.00 C ATOM 144 CE2 TYR A 10 -2.955 -4.654 -4.943 1.00 0.00 C ATOM 145 CZ TYR A 10 -2.779 -4.114 -6.193 1.00 0.00 C ATOM 146 OH TYR A 10 -3.879 -3.704 -6.914 1.00 0.00 O ATOM 0 H TYR A 10 2.564 -6.543 -2.592 1.00 0.00 H new ATOM 0 HA TYR A 10 0.374 -7.385 -4.400 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.308 -5.359 -2.808 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.403 -4.606 -3.950 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.588 -4.256 -6.382 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.009 -5.484 -3.232 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.369 -3.543 -7.704 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.949 -4.763 -4.535 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.692 -3.789 -7.872 1.00 0.00 H new ATOM 156 N ARG A 11 2.024 -7.512 -6.257 1.00 0.00 N ATOM 157 CA ARG A 11 2.926 -7.624 -7.374 1.00 0.00 C ATOM 158 C ARG A 11 2.298 -6.946 -8.598 1.00 0.00 C ATOM 159 O ARG A 11 1.111 -7.166 -8.905 1.00 0.00 O ATOM 160 CB ARG A 11 3.180 -9.135 -7.626 1.00 0.00 C ATOM 161 CG ARG A 11 4.390 -9.526 -8.498 1.00 0.00 C ATOM 162 CD ARG A 11 4.290 -9.061 -9.946 1.00 0.00 C ATOM 163 NE ARG A 11 3.070 -9.535 -10.611 1.00 0.00 N ATOM 164 CZ ARG A 11 2.646 -9.115 -11.805 1.00 0.00 C ATOM 165 NH1 ARG A 11 3.369 -8.258 -12.508 1.00 0.00 N ATOM 166 NH2 ARG A 11 1.507 -9.557 -12.298 1.00 0.00 N ATOM 0 H ARG A 11 1.280 -8.210 -6.253 1.00 0.00 H new ATOM 0 HA ARG A 11 3.877 -7.130 -7.173 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.295 -9.621 -6.657 1.00 0.00 H new ATOM 0 HB3 ARG A 11 2.285 -9.552 -8.088 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.294 -9.108 -8.055 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.500 -10.610 -8.483 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.315 -7.972 -9.976 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.161 -9.415 -10.498 1.00 0.00 H new ATOM 0 HE ARG A 11 2.507 -10.234 -10.127 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.255 -7.915 -12.138 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.040 -7.941 -13.420 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.946 -10.223 -11.767 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.187 -9.234 -13.211 1.00 0.00 H new ATOM 180 N GLY A 12 3.064 -6.113 -9.261 1.00 0.00 N ATOM 181 CA GLY A 12 2.608 -5.514 -10.488 1.00 0.00 C ATOM 182 C GLY A 12 2.043 -4.124 -10.310 1.00 0.00 C ATOM 183 O GLY A 12 2.063 -3.565 -9.192 1.00 0.00 O ATOM 0 H GLY A 12 4.002 -5.837 -8.971 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.439 -5.472 -11.192 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.845 -6.153 -10.933 1.00 0.00 H new ATOM 187 N PRO A 13 1.543 -3.521 -11.390 1.00 0.00 N ATOM 188 CA PRO A 13 0.972 -2.189 -11.357 1.00 0.00 C ATOM 189 C PRO A 13 -0.382 -2.168 -10.658 1.00 0.00 C ATOM 190 O PRO A 13 -1.169 -3.121 -10.739 1.00 0.00 O ATOM 191 CB PRO A 13 0.813 -1.808 -12.844 1.00 0.00 C ATOM 192 CG PRO A 13 1.565 -2.856 -13.595 1.00 0.00 C ATOM 193 CD PRO A 13 1.499 -4.086 -12.744 1.00 0.00 C ATOM 0 HA PRO A 13 1.602 -1.495 -10.801 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.237 -1.790 -13.136 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.216 -0.815 -13.042 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.120 -3.032 -14.574 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.598 -2.552 -13.765 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.586 -4.655 -12.919 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.336 -4.759 -12.933 1.00 0.00 H new ATOM 201 N CYS A 14 -0.635 -1.097 -9.995 1.00 0.00 N ATOM 202 CA CYS A 14 -1.840 -0.881 -9.272 1.00 0.00 C ATOM 203 C CYS A 14 -2.703 0.068 -10.055 1.00 0.00 C ATOM 204 O CYS A 14 -2.192 0.995 -10.691 1.00 0.00 O ATOM 205 CB CYS A 14 -1.511 -0.279 -7.912 1.00 0.00 C ATOM 206 SG CYS A 14 -2.954 0.263 -6.952 1.00 0.00 S ATOM 0 H CYS A 14 0.017 -0.315 -9.938 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.367 -1.824 -9.125 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.959 -1.015 -7.328 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.848 0.574 -8.058 1.00 0.00 H new ATOM 211 N PHE A 15 -3.993 -0.162 -10.043 1.00 0.00 N ATOM 212 CA PHE A 15 -4.899 0.700 -10.762 1.00 0.00 C ATOM 213 C PHE A 15 -6.015 1.210 -9.851 1.00 0.00 C ATOM 214 O PHE A 15 -6.842 2.017 -10.269 1.00 0.00 O ATOM 215 CB PHE A 15 -5.514 -0.052 -11.960 1.00 0.00 C ATOM 216 CG PHE A 15 -4.498 -0.640 -12.906 1.00 0.00 C ATOM 217 CD1 PHE A 15 -3.875 0.150 -13.858 1.00 0.00 C ATOM 218 CD2 PHE A 15 -4.164 -1.985 -12.834 1.00 0.00 C ATOM 219 CE1 PHE A 15 -2.940 -0.391 -14.718 1.00 0.00 C ATOM 220 CE2 PHE A 15 -3.230 -2.529 -13.692 1.00 0.00 C ATOM 221 CZ PHE A 15 -2.618 -1.732 -14.634 1.00 0.00 C ATOM 0 H PHE A 15 -4.438 -0.934 -9.546 1.00 0.00 H new ATOM 0 HA PHE A 15 -4.329 1.556 -11.124 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -6.151 -0.853 -11.584 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -6.156 0.633 -12.514 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.123 1.199 -13.928 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -4.641 -2.614 -12.097 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.460 0.234 -15.456 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.979 -3.577 -13.625 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.887 -2.155 -15.307 1.00 0.00 H new ATOM 231 N THR A 16 -6.044 0.758 -8.600 1.00 0.00 N ATOM 232 CA THR A 16 -7.155 1.083 -7.712 1.00 0.00 C ATOM 233 C THR A 16 -6.728 1.076 -6.214 1.00 0.00 C ATOM 234 O THR A 16 -6.174 0.084 -5.714 1.00 0.00 O ATOM 235 CB THR A 16 -8.313 0.055 -7.939 1.00 0.00 C ATOM 236 OG1 THR A 16 -8.659 0.020 -9.331 1.00 0.00 O ATOM 237 CG2 THR A 16 -9.553 0.421 -7.145 1.00 0.00 C ATOM 0 H THR A 16 -5.320 0.173 -8.183 1.00 0.00 H new ATOM 0 HA THR A 16 -7.492 2.092 -7.949 1.00 0.00 H new ATOM 0 HB THR A 16 -7.958 -0.919 -7.603 1.00 0.00 H new ATOM 0 HG1 THR A 16 -9.383 -0.625 -9.472 1.00 0.00 H new ATOM 0 HG21 THR A 16 -10.334 -0.317 -7.329 1.00 0.00 H new ATOM 0 HG22 THR A 16 -9.313 0.437 -6.082 1.00 0.00 H new ATOM 0 HG23 THR A 16 -9.904 1.406 -7.452 1.00 0.00 H new ATOM 245 N THR A 17 -6.992 2.182 -5.516 1.00 0.00 N ATOM 246 CA THR A 17 -6.733 2.314 -4.085 1.00 0.00 C ATOM 247 C THR A 17 -7.588 1.334 -3.285 1.00 0.00 C ATOM 248 O THR A 17 -7.132 0.777 -2.293 1.00 0.00 O ATOM 249 CB THR A 17 -6.946 3.786 -3.614 1.00 0.00 C ATOM 250 OG1 THR A 17 -5.902 4.604 -4.159 1.00 0.00 O ATOM 251 CG2 THR A 17 -6.962 3.924 -2.092 1.00 0.00 C ATOM 0 H THR A 17 -7.396 3.019 -5.935 1.00 0.00 H new ATOM 0 HA THR A 17 -5.689 2.062 -3.901 1.00 0.00 H new ATOM 0 HB THR A 17 -7.923 4.109 -3.973 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.029 5.532 -3.870 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.113 4.969 -1.823 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.773 3.322 -1.681 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.011 3.579 -1.685 1.00 0.00 H new ATOM 259 N GLY A 18 -8.790 1.066 -3.780 1.00 0.00 N ATOM 260 CA GLY A 18 -9.685 0.106 -3.147 1.00 0.00 C ATOM 261 C GLY A 18 -9.112 -1.302 -3.156 1.00 0.00 C ATOM 262 O GLY A 18 -9.494 -2.144 -2.353 1.00 0.00 O ATOM 0 H GLY A 18 -9.168 1.502 -4.621 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.876 0.413 -2.119 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -10.644 0.110 -3.664 1.00 0.00 H new ATOM 266 N SER A 19 -8.190 -1.546 -4.063 1.00 0.00 N ATOM 267 CA SER A 19 -7.521 -2.815 -4.148 1.00 0.00 C ATOM 268 C SER A 19 -6.333 -2.798 -3.192 1.00 0.00 C ATOM 269 O SER A 19 -6.105 -3.747 -2.434 1.00 0.00 O ATOM 270 CB SER A 19 -7.051 -3.064 -5.598 1.00 0.00 C ATOM 271 OG SER A 19 -6.363 -4.297 -5.737 1.00 0.00 O ATOM 0 H SER A 19 -7.887 -0.866 -4.760 1.00 0.00 H new ATOM 0 HA SER A 19 -8.200 -3.621 -3.870 1.00 0.00 H new ATOM 0 HB2 SER A 19 -7.914 -3.055 -6.264 1.00 0.00 H new ATOM 0 HB3 SER A 19 -6.398 -2.249 -5.911 1.00 0.00 H new ATOM 0 HG SER A 19 -5.487 -4.138 -6.146 1.00 0.00 H new ATOM 277 N CYS A 20 -5.628 -1.680 -3.192 1.00 0.00 N ATOM 278 CA CYS A 20 -4.435 -1.513 -2.396 1.00 0.00 C ATOM 279 C CYS A 20 -4.746 -1.501 -0.887 1.00 0.00 C ATOM 280 O CYS A 20 -4.144 -2.259 -0.128 1.00 0.00 O ATOM 281 CB CYS A 20 -3.684 -0.247 -2.826 1.00 0.00 C ATOM 282 SG CYS A 20 -2.111 0.011 -1.977 1.00 0.00 S ATOM 0 H CYS A 20 -5.872 -0.861 -3.749 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.790 -2.373 -2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.500 -0.295 -3.899 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.324 0.618 -2.651 1.00 0.00 H new ATOM 287 N ASP A 21 -5.720 -0.683 -0.465 1.00 0.00 N ATOM 288 CA ASP A 21 -6.114 -0.587 0.960 1.00 0.00 C ATOM 289 C ASP A 21 -6.548 -1.928 1.480 1.00 0.00 C ATOM 290 O ASP A 21 -6.093 -2.375 2.528 1.00 0.00 O ATOM 291 CB ASP A 21 -7.250 0.423 1.144 1.00 0.00 C ATOM 292 CG ASP A 21 -7.800 0.460 2.562 1.00 0.00 C ATOM 293 OD1 ASP A 21 -7.243 1.189 3.411 1.00 0.00 O ATOM 294 OD2 ASP A 21 -8.837 -0.197 2.838 1.00 0.00 O ATOM 0 H ASP A 21 -6.254 -0.075 -1.086 1.00 0.00 H new ATOM 0 HA ASP A 21 -5.244 -0.248 1.523 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -6.890 1.416 0.875 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -8.058 0.179 0.455 1.00 0.00 H new ATOM 299 N ASP A 22 -7.387 -2.573 0.702 1.00 0.00 N ATOM 300 CA ASP A 22 -7.914 -3.902 0.990 1.00 0.00 C ATOM 301 C ASP A 22 -6.773 -4.882 1.239 1.00 0.00 C ATOM 302 O ASP A 22 -6.762 -5.641 2.220 1.00 0.00 O ATOM 303 CB ASP A 22 -8.711 -4.357 -0.219 1.00 0.00 C ATOM 304 CG ASP A 22 -9.283 -5.729 -0.080 1.00 0.00 C ATOM 305 OD1 ASP A 22 -10.398 -5.868 0.470 1.00 0.00 O ATOM 306 OD2 ASP A 22 -8.649 -6.692 -0.557 1.00 0.00 O ATOM 0 H ASP A 22 -7.736 -2.184 -0.174 1.00 0.00 H new ATOM 0 HA ASP A 22 -8.541 -3.868 1.881 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -9.523 -3.651 -0.395 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -8.068 -4.329 -1.099 1.00 0.00 H new ATOM 311 N HIS A 23 -5.807 -4.829 0.360 1.00 0.00 N ATOM 312 CA HIS A 23 -4.640 -5.671 0.417 1.00 0.00 C ATOM 313 C HIS A 23 -3.754 -5.333 1.631 1.00 0.00 C ATOM 314 O HIS A 23 -3.381 -6.217 2.405 1.00 0.00 O ATOM 315 CB HIS A 23 -3.859 -5.544 -0.899 1.00 0.00 C ATOM 316 CG HIS A 23 -2.568 -6.282 -0.930 1.00 0.00 C ATOM 317 ND1 HIS A 23 -2.457 -7.594 -1.295 1.00 0.00 N ATOM 318 CD2 HIS A 23 -1.322 -5.874 -0.620 1.00 0.00 C ATOM 319 CE1 HIS A 23 -1.211 -7.963 -1.203 1.00 0.00 C ATOM 320 NE2 HIS A 23 -0.499 -6.932 -0.796 1.00 0.00 N ATOM 0 H HIS A 23 -5.809 -4.186 -0.432 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.959 -6.706 0.544 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -4.487 -5.903 -1.714 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -3.663 -4.489 -1.089 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.034 -4.886 -0.292 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -0.827 -8.948 -1.423 1.00 0.00 H new ATOM 0 HE2 HIS A 23 0.509 -6.932 -0.639 1.00 0.00 H new ATOM 329 N CYS A 24 -3.423 -4.077 1.784 1.00 0.00 N ATOM 330 CA CYS A 24 -2.547 -3.632 2.859 1.00 0.00 C ATOM 331 C CYS A 24 -3.176 -3.855 4.227 1.00 0.00 C ATOM 332 O CYS A 24 -2.482 -4.151 5.179 1.00 0.00 O ATOM 333 CB CYS A 24 -2.179 -2.155 2.682 1.00 0.00 C ATOM 334 SG CYS A 24 -1.237 -1.793 1.174 1.00 0.00 S ATOM 0 H CYS A 24 -3.748 -3.328 1.173 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.639 -4.232 2.806 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.094 -1.563 2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.597 -1.832 3.545 1.00 0.00 H new ATOM 339 N LYS A 25 -4.482 -3.748 4.310 1.00 0.00 N ATOM 340 CA LYS A 25 -5.176 -3.908 5.568 1.00 0.00 C ATOM 341 C LYS A 25 -5.396 -5.362 5.932 1.00 0.00 C ATOM 342 O LYS A 25 -4.944 -5.817 6.973 1.00 0.00 O ATOM 343 CB LYS A 25 -6.507 -3.172 5.542 1.00 0.00 C ATOM 344 CG LYS A 25 -6.595 -2.028 6.528 1.00 0.00 C ATOM 345 CD LYS A 25 -6.541 -2.521 7.967 1.00 0.00 C ATOM 346 CE LYS A 25 -6.532 -1.365 8.946 1.00 0.00 C ATOM 347 NZ LYS A 25 -7.705 -0.483 8.772 1.00 0.00 N ATOM 0 H LYS A 25 -5.089 -3.549 3.515 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.535 -3.475 6.336 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.678 -2.786 4.537 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.307 -3.882 5.752 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.776 -1.331 6.351 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.522 -1.478 6.366 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.400 -3.162 8.166 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.648 -3.130 8.112 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.518 -1.753 9.965 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.619 -0.785 8.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.771 0.170 9.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.601 0.063 7.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.569 -1.060 8.721 1.00 0.00 H new ATOM 361 N ASN A 26 -6.058 -6.094 5.076 1.00 0.00 N ATOM 362 CA ASN A 26 -6.439 -7.447 5.406 1.00 0.00 C ATOM 363 C ASN A 26 -5.312 -8.462 5.194 1.00 0.00 C ATOM 364 O ASN A 26 -5.175 -9.424 5.963 1.00 0.00 O ATOM 365 CB ASN A 26 -7.731 -7.827 4.674 1.00 0.00 C ATOM 366 CG ASN A 26 -8.112 -9.281 4.829 1.00 0.00 C ATOM 367 OD1 ASN A 26 -8.766 -9.664 5.799 1.00 0.00 O ATOM 368 ND2 ASN A 26 -7.752 -10.084 3.868 1.00 0.00 N ATOM 0 H ASN A 26 -6.345 -5.781 4.149 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.638 -7.480 6.477 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.545 -7.206 5.046 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -7.617 -7.601 3.614 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.012 -11.070 3.903 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.210 -9.727 3.081 1.00 0.00 H new ATOM 375 N LYS A 27 -4.485 -8.259 4.189 1.00 0.00 N ATOM 376 CA LYS A 27 -3.413 -9.202 3.956 1.00 0.00 C ATOM 377 C LYS A 27 -2.147 -8.774 4.701 1.00 0.00 C ATOM 378 O LYS A 27 -1.581 -9.553 5.458 1.00 0.00 O ATOM 379 CB LYS A 27 -3.138 -9.413 2.430 1.00 0.00 C ATOM 380 CG LYS A 27 -2.295 -10.663 2.078 1.00 0.00 C ATOM 381 CD LYS A 27 -0.822 -10.530 2.453 1.00 0.00 C ATOM 382 CE LYS A 27 -0.068 -11.841 2.293 1.00 0.00 C ATOM 383 NZ LYS A 27 -0.128 -12.369 0.918 1.00 0.00 N ATOM 0 H LYS A 27 -4.531 -7.474 3.539 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.730 -10.167 4.352 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.094 -9.482 1.911 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.628 -8.530 2.044 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.715 -11.530 2.588 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.373 -10.854 1.008 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.357 -9.767 1.829 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.741 -10.190 3.485 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.974 -11.692 2.575 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.482 -12.579 2.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.444 -13.235 0.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.115 -12.586 0.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.245 -11.658 0.257 1.00 0.00 H new ATOM 397 N GLU A 28 -1.714 -7.539 4.514 1.00 0.00 N ATOM 398 CA GLU A 28 -0.432 -7.123 5.087 1.00 0.00 C ATOM 399 C GLU A 28 -0.566 -6.530 6.483 1.00 0.00 C ATOM 400 O GLU A 28 0.430 -6.297 7.177 1.00 0.00 O ATOM 401 CB GLU A 28 0.366 -6.246 4.113 1.00 0.00 C ATOM 402 CG GLU A 28 0.577 -6.977 2.794 1.00 0.00 C ATOM 403 CD GLU A 28 1.698 -6.462 1.917 1.00 0.00 C ATOM 404 OE1 GLU A 28 2.693 -5.929 2.428 1.00 0.00 O ATOM 405 OE2 GLU A 28 1.640 -6.699 0.686 1.00 0.00 O ATOM 0 H GLU A 28 -2.210 -6.820 3.987 1.00 0.00 H new ATOM 0 HA GLU A 28 0.160 -8.027 5.233 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.165 -5.310 3.937 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.330 -5.988 4.552 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.767 -8.028 3.011 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.352 -6.932 2.225 1.00 0.00 H new ATOM 412 N HIS A 29 -1.808 -6.311 6.880 1.00 0.00 N ATOM 413 CA HIS A 29 -2.186 -5.864 8.226 1.00 0.00 C ATOM 414 C HIS A 29 -1.593 -4.515 8.622 1.00 0.00 C ATOM 415 O HIS A 29 -1.357 -4.254 9.796 1.00 0.00 O ATOM 416 CB HIS A 29 -1.899 -6.940 9.295 1.00 0.00 C ATOM 417 CG HIS A 29 -2.778 -8.150 9.194 1.00 0.00 C ATOM 418 ND1 HIS A 29 -3.937 -8.297 9.911 1.00 0.00 N ATOM 419 CD2 HIS A 29 -2.656 -9.277 8.460 1.00 0.00 C ATOM 420 CE1 HIS A 29 -4.487 -9.455 9.629 1.00 0.00 C ATOM 421 NE2 HIS A 29 -3.730 -10.068 8.750 1.00 0.00 N ATOM 0 H HIS A 29 -2.610 -6.441 6.263 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.264 -5.712 8.181 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.858 -7.252 9.211 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.020 -6.497 10.283 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.857 -9.509 7.771 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.406 -9.838 10.049 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.914 -10.987 8.348 1.00 0.00 H new ATOM 430 N LEU A 30 -1.418 -3.652 7.666 1.00 0.00 N ATOM 431 CA LEU A 30 -0.891 -2.333 7.927 1.00 0.00 C ATOM 432 C LEU A 30 -2.048 -1.338 8.076 1.00 0.00 C ATOM 433 O LEU A 30 -3.198 -1.759 8.208 1.00 0.00 O ATOM 434 CB LEU A 30 0.105 -1.926 6.833 1.00 0.00 C ATOM 435 CG LEU A 30 1.363 -2.820 6.724 1.00 0.00 C ATOM 436 CD1 LEU A 30 2.273 -2.361 5.608 1.00 0.00 C ATOM 437 CD2 LEU A 30 2.130 -2.844 8.039 1.00 0.00 C ATOM 0 H LEU A 30 -1.633 -3.835 6.686 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.337 -2.334 8.866 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -0.411 -1.933 5.873 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.423 -0.900 7.016 1.00 0.00 H new ATOM 0 HG LEU A 30 1.022 -3.830 6.496 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.146 -3.011 5.560 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.736 -2.404 4.660 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.593 -1.337 5.798 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.010 -3.479 7.936 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.442 -1.832 8.297 1.00 0.00 H new ATOM 0 HD23 LEU A 30 1.488 -3.238 8.827 1.00 0.00 H new ATOM 449 N ARG A 31 -1.752 -0.049 8.077 1.00 0.00 N ATOM 450 CA ARG A 31 -2.768 0.978 8.312 1.00 0.00 C ATOM 451 C ARG A 31 -3.804 1.018 7.195 1.00 0.00 C ATOM 452 O ARG A 31 -4.990 0.846 7.430 1.00 0.00 O ATOM 453 CB ARG A 31 -2.122 2.358 8.432 1.00 0.00 C ATOM 454 CG ARG A 31 -3.104 3.468 8.774 1.00 0.00 C ATOM 455 CD ARG A 31 -2.411 4.797 8.941 1.00 0.00 C ATOM 456 NE ARG A 31 -3.370 5.896 9.050 1.00 0.00 N ATOM 457 CZ ARG A 31 -3.144 7.077 9.633 1.00 0.00 C ATOM 458 NH1 ARG A 31 -2.081 7.253 10.413 1.00 0.00 N ATOM 459 NH2 ARG A 31 -4.028 8.054 9.490 1.00 0.00 N ATOM 0 H ARG A 31 -0.814 0.318 7.918 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.268 0.718 9.245 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.348 2.321 9.199 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.627 2.600 7.491 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.854 3.545 7.987 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.632 3.215 9.693 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.784 4.771 9.832 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -1.751 4.973 8.092 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.294 5.748 8.645 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.431 6.483 10.570 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.916 8.158 10.854 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.872 7.901 8.939 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.864 8.959 9.931 1.00 0.00 H new ATOM 473 N SER A 32 -3.349 1.297 6.006 1.00 0.00 N ATOM 474 CA SER A 32 -4.189 1.432 4.838 1.00 0.00 C ATOM 475 C SER A 32 -3.295 1.256 3.647 1.00 0.00 C ATOM 476 O SER A 32 -2.096 0.995 3.821 1.00 0.00 O ATOM 477 CB SER A 32 -4.817 2.840 4.793 1.00 0.00 C ATOM 478 OG SER A 32 -5.498 3.148 6.012 1.00 0.00 O ATOM 0 H SER A 32 -2.358 1.442 5.812 1.00 0.00 H new ATOM 0 HA SER A 32 -4.995 0.698 4.854 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.039 3.581 4.612 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.516 2.902 3.959 1.00 0.00 H new ATOM 0 HG SER A 32 -5.884 4.047 5.953 1.00 0.00 H new ATOM 484 N GLY A 33 -3.837 1.413 2.482 1.00 0.00 N ATOM 485 CA GLY A 33 -3.068 1.299 1.289 1.00 0.00 C ATOM 486 C GLY A 33 -3.600 2.218 0.241 1.00 0.00 C ATOM 487 O GLY A 33 -4.811 2.396 0.132 1.00 0.00 O ATOM 0 H GLY A 33 -4.824 1.623 2.333 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.025 1.538 1.496 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.094 0.271 0.928 1.00 0.00 H new ATOM 491 N ARG A 34 -2.725 2.818 -0.504 1.00 0.00 N ATOM 492 CA ARG A 34 -3.107 3.730 -1.543 1.00 0.00 C ATOM 493 C ARG A 34 -2.427 3.457 -2.809 1.00 0.00 C ATOM 494 O ARG A 34 -1.276 3.020 -2.857 1.00 0.00 O ATOM 495 CB ARG A 34 -2.920 5.171 -1.152 1.00 0.00 C ATOM 496 CG ARG A 34 -4.000 5.693 -0.262 1.00 0.00 C ATOM 497 CD ARG A 34 -3.702 7.117 0.157 1.00 0.00 C ATOM 498 NE ARG A 34 -2.407 7.213 0.857 1.00 0.00 N ATOM 499 CZ ARG A 34 -1.870 8.340 1.331 1.00 0.00 C ATOM 500 NH1 ARG A 34 -2.522 9.488 1.237 1.00 0.00 N ATOM 501 NH2 ARG A 34 -0.680 8.312 1.886 1.00 0.00 N ATOM 0 H ARG A 34 -1.718 2.690 -0.410 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.174 3.562 -1.691 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.960 5.280 -0.647 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.877 5.781 -2.054 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.958 5.654 -0.781 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -4.090 5.060 0.620 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -3.691 7.762 -0.722 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -4.497 7.480 0.808 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.880 6.350 0.989 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.443 9.517 0.800 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.104 10.344 1.602 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.169 7.432 1.954 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.266 9.171 2.249 1.00 0.00 H new ATOM 515 N CYS A 35 -3.136 3.719 -3.831 1.00 0.00 N ATOM 516 CA CYS A 35 -2.646 3.532 -5.138 1.00 0.00 C ATOM 517 C CYS A 35 -2.208 4.884 -5.610 1.00 0.00 C ATOM 518 O CYS A 35 -3.023 5.771 -5.823 1.00 0.00 O ATOM 519 CB CYS A 35 -3.743 2.979 -5.994 1.00 0.00 C ATOM 520 SG CYS A 35 -3.189 2.206 -7.518 1.00 0.00 S ATOM 0 H CYS A 35 -4.090 4.076 -3.786 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.814 2.829 -5.181 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.304 2.246 -5.414 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.434 3.785 -6.242 1.00 0.00 H new ATOM 525 N ARG A 36 -0.936 5.074 -5.692 1.00 0.00 N ATOM 526 CA ARG A 36 -0.410 6.392 -5.945 1.00 0.00 C ATOM 527 C ARG A 36 0.026 6.597 -7.392 1.00 0.00 C ATOM 528 O ARG A 36 -0.126 5.701 -8.230 1.00 0.00 O ATOM 529 CB ARG A 36 0.708 6.698 -4.955 1.00 0.00 C ATOM 530 CG ARG A 36 0.233 6.696 -3.504 1.00 0.00 C ATOM 531 CD ARG A 36 1.345 7.046 -2.536 1.00 0.00 C ATOM 532 NE ARG A 36 1.984 8.327 -2.851 1.00 0.00 N ATOM 533 CZ ARG A 36 3.083 8.791 -2.251 1.00 0.00 C ATOM 534 NH1 ARG A 36 3.567 8.176 -1.176 1.00 0.00 N ATOM 535 NH2 ARG A 36 3.652 9.914 -2.685 1.00 0.00 N ATOM 0 H ARG A 36 -0.233 4.342 -5.589 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.218 7.107 -5.792 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.503 5.961 -5.073 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.138 7.672 -5.190 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.583 7.409 -3.390 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.166 5.713 -3.256 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.942 7.084 -1.524 1.00 0.00 H new ATOM 0 HD3 ARG A 36 2.096 6.256 -2.550 1.00 0.00 H new ATOM 0 HE ARG A 36 1.560 8.903 -3.578 1.00 0.00 H new ATOM 0 HH11 ARG A 36 3.099 7.348 -0.808 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.407 8.532 -0.719 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.248 10.418 -3.474 1.00 0.00 H new ATOM 0 HH22 ARG A 36 4.492 10.270 -2.228 1.00 0.00 H new ATOM 549 N ASP A 37 0.569 7.786 -7.664 1.00 0.00 N ATOM 550 CA ASP A 37 1.026 8.234 -9.010 1.00 0.00 C ATOM 551 C ASP A 37 2.156 7.354 -9.557 1.00 0.00 C ATOM 552 O ASP A 37 2.380 7.274 -10.759 1.00 0.00 O ATOM 553 CB ASP A 37 1.462 9.714 -8.931 1.00 0.00 C ATOM 554 CG ASP A 37 1.977 10.303 -10.240 1.00 0.00 C ATOM 555 OD1 ASP A 37 1.210 10.401 -11.212 1.00 0.00 O ATOM 556 OD2 ASP A 37 3.161 10.722 -10.295 1.00 0.00 O ATOM 0 H ASP A 37 0.713 8.494 -6.944 1.00 0.00 H new ATOM 0 HA ASP A 37 0.194 8.137 -9.707 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.615 10.309 -8.590 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.242 9.808 -8.176 1.00 0.00 H new ATOM 561 N ASP A 38 2.831 6.663 -8.656 1.00 0.00 N ATOM 562 CA ASP A 38 3.902 5.715 -9.007 1.00 0.00 C ATOM 563 C ASP A 38 3.294 4.431 -9.632 1.00 0.00 C ATOM 564 O ASP A 38 4.006 3.563 -10.121 1.00 0.00 O ATOM 565 CB ASP A 38 4.700 5.363 -7.732 1.00 0.00 C ATOM 566 CG ASP A 38 5.999 4.625 -7.995 1.00 0.00 C ATOM 567 OD1 ASP A 38 7.004 5.288 -8.359 1.00 0.00 O ATOM 568 OD2 ASP A 38 6.065 3.398 -7.798 1.00 0.00 O ATOM 0 H ASP A 38 2.660 6.736 -7.653 1.00 0.00 H new ATOM 0 HA ASP A 38 4.569 6.171 -9.739 1.00 0.00 H new ATOM 0 HB2 ASP A 38 4.921 6.282 -7.190 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.073 4.752 -7.082 1.00 0.00 H new ATOM 573 N PHE A 39 1.947 4.345 -9.586 1.00 0.00 N ATOM 574 CA PHE A 39 1.149 3.212 -10.107 1.00 0.00 C ATOM 575 C PHE A 39 1.413 1.943 -9.337 1.00 0.00 C ATOM 576 O PHE A 39 1.210 0.836 -9.822 1.00 0.00 O ATOM 577 CB PHE A 39 1.314 3.008 -11.625 1.00 0.00 C ATOM 578 CG PHE A 39 0.748 4.141 -12.436 1.00 0.00 C ATOM 579 CD1 PHE A 39 -0.625 4.299 -12.553 1.00 0.00 C ATOM 580 CD2 PHE A 39 1.574 5.048 -13.064 1.00 0.00 C ATOM 581 CE1 PHE A 39 -1.157 5.340 -13.284 1.00 0.00 C ATOM 582 CE2 PHE A 39 1.045 6.095 -13.798 1.00 0.00 C ATOM 583 CZ PHE A 39 -0.320 6.239 -13.906 1.00 0.00 C ATOM 0 H PHE A 39 1.370 5.079 -9.176 1.00 0.00 H new ATOM 0 HA PHE A 39 0.104 3.478 -9.951 1.00 0.00 H new ATOM 0 HB2 PHE A 39 2.373 2.896 -11.858 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.823 2.079 -11.917 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -1.286 3.598 -12.065 1.00 0.00 H new ATOM 0 HD2 PHE A 39 2.646 4.940 -12.982 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -2.228 5.450 -13.369 1.00 0.00 H new ATOM 0 HE2 PHE A 39 1.703 6.799 -14.286 1.00 0.00 H new ATOM 0 HZ PHE A 39 -0.734 7.056 -14.478 1.00 0.00 H new ATOM 593 N ARG A 40 1.800 2.110 -8.114 1.00 0.00 N ATOM 594 CA ARG A 40 2.072 1.020 -7.234 1.00 0.00 C ATOM 595 C ARG A 40 1.270 1.175 -5.968 1.00 0.00 C ATOM 596 O ARG A 40 0.782 2.272 -5.659 1.00 0.00 O ATOM 597 CB ARG A 40 3.565 0.945 -6.932 1.00 0.00 C ATOM 598 CG ARG A 40 4.409 0.423 -8.089 1.00 0.00 C ATOM 599 CD ARG A 40 4.323 -1.096 -8.191 1.00 0.00 C ATOM 600 NE ARG A 40 4.947 -1.742 -7.013 1.00 0.00 N ATOM 601 CZ ARG A 40 4.565 -2.898 -6.448 1.00 0.00 C ATOM 602 NH1 ARG A 40 3.577 -3.608 -6.968 1.00 0.00 N ATOM 603 NH2 ARG A 40 5.207 -3.362 -5.372 1.00 0.00 N ATOM 0 H ARG A 40 1.939 3.027 -7.690 1.00 0.00 H new ATOM 0 HA ARG A 40 1.780 0.087 -7.715 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.919 1.938 -6.657 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.718 0.301 -6.066 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.070 0.873 -9.022 1.00 0.00 H new ATOM 0 HG3 ARG A 40 5.448 0.723 -7.950 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.279 -1.401 -8.267 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.820 -1.432 -9.101 1.00 0.00 H new ATOM 0 HE ARG A 40 5.743 -1.263 -6.591 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.098 -3.278 -7.806 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.294 -4.485 -6.531 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.989 -2.838 -4.979 1.00 0.00 H new ATOM 0 HH22 ARG A 40 4.916 -4.241 -4.944 1.00 0.00 H new ATOM 617 N CYS A 41 1.092 0.082 -5.281 1.00 0.00 N ATOM 618 CA CYS A 41 0.366 0.041 -4.046 1.00 0.00 C ATOM 619 C CYS A 41 1.301 0.404 -2.909 1.00 0.00 C ATOM 620 O CYS A 41 2.335 -0.247 -2.713 1.00 0.00 O ATOM 621 CB CYS A 41 -0.206 -1.368 -3.866 1.00 0.00 C ATOM 622 SG CYS A 41 -1.100 -1.696 -2.322 1.00 0.00 S ATOM 0 H CYS A 41 1.457 -0.825 -5.572 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.456 0.756 -4.052 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.880 -1.570 -4.698 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.616 -2.080 -3.941 1.00 0.00 H new ATOM 627 N TRP A 42 0.975 1.461 -2.227 1.00 0.00 N ATOM 628 CA TRP A 42 1.730 1.941 -1.100 1.00 0.00 C ATOM 629 C TRP A 42 0.918 1.715 0.161 1.00 0.00 C ATOM 630 O TRP A 42 -0.190 2.238 0.286 1.00 0.00 O ATOM 631 CB TRP A 42 1.997 3.450 -1.232 1.00 0.00 C ATOM 632 CG TRP A 42 2.973 3.856 -2.295 1.00 0.00 C ATOM 633 CD1 TRP A 42 2.750 3.944 -3.642 1.00 0.00 C ATOM 634 CD2 TRP A 42 4.321 4.287 -2.082 1.00 0.00 C ATOM 635 NE1 TRP A 42 3.895 4.367 -4.279 1.00 0.00 N ATOM 636 CE2 TRP A 42 4.869 4.590 -3.341 1.00 0.00 C ATOM 637 CE3 TRP A 42 5.122 4.439 -0.946 1.00 0.00 C ATOM 638 CZ2 TRP A 42 6.180 5.031 -3.495 1.00 0.00 C ATOM 639 CZ3 TRP A 42 6.415 4.877 -1.098 1.00 0.00 C ATOM 640 CH2 TRP A 42 6.935 5.172 -2.363 1.00 0.00 C ATOM 0 H TRP A 42 0.156 2.030 -2.442 1.00 0.00 H new ATOM 0 HA TRP A 42 2.679 1.407 -1.060 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.049 3.950 -1.428 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.361 3.819 -0.273 1.00 0.00 H new ATOM 0 HD1 TRP A 42 1.815 3.716 -4.132 1.00 0.00 H new ATOM 0 HE1 TRP A 42 4.001 4.494 -5.286 1.00 0.00 H new ATOM 0 HE3 TRP A 42 4.730 4.216 0.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 6.586 5.253 -4.471 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 7.041 4.996 -0.226 1.00 0.00 H new ATOM 0 HH2 TRP A 42 7.954 5.518 -2.448 1.00 0.00 H new ATOM 651 N CYS A 43 1.443 0.962 1.069 1.00 0.00 N ATOM 652 CA CYS A 43 0.778 0.716 2.317 1.00 0.00 C ATOM 653 C CYS A 43 1.253 1.747 3.331 1.00 0.00 C ATOM 654 O CYS A 43 2.468 1.987 3.465 1.00 0.00 O ATOM 655 CB CYS A 43 1.102 -0.679 2.837 1.00 0.00 C ATOM 656 SG CYS A 43 0.699 -2.067 1.717 1.00 0.00 S ATOM 0 H CYS A 43 2.346 0.497 0.972 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.299 0.789 2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.167 -0.721 3.067 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.567 -0.828 3.775 1.00 0.00 H new ATOM 661 N THR A 44 0.336 2.346 4.044 1.00 0.00 N ATOM 662 CA THR A 44 0.674 3.317 5.008 1.00 0.00 C ATOM 663 C THR A 44 0.890 2.562 6.307 1.00 0.00 C ATOM 664 O THR A 44 0.145 1.623 6.602 1.00 0.00 O ATOM 665 CB THR A 44 -0.492 4.326 5.187 1.00 0.00 C ATOM 666 OG1 THR A 44 -0.937 4.831 3.897 1.00 0.00 O ATOM 667 CG2 THR A 44 -0.063 5.495 6.066 1.00 0.00 C ATOM 0 H THR A 44 -0.664 2.162 3.960 1.00 0.00 H new ATOM 0 HA THR A 44 1.560 3.877 4.708 1.00 0.00 H new ATOM 0 HB THR A 44 -1.316 3.800 5.669 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.229 5.379 3.498 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.895 6.190 6.178 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.234 5.123 7.047 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.779 6.009 5.602 1.00 0.00 H new ATOM 675 N ARG A 45 1.906 2.889 7.027 1.00 0.00 N ATOM 676 CA ARG A 45 2.143 2.266 8.289 1.00 0.00 C ATOM 677 C ARG A 45 2.485 3.308 9.326 1.00 0.00 C ATOM 678 O ARG A 45 3.216 4.266 9.057 1.00 0.00 O ATOM 679 CB ARG A 45 3.208 1.153 8.185 1.00 0.00 C ATOM 680 CG ARG A 45 4.515 1.598 7.565 1.00 0.00 C ATOM 681 CD ARG A 45 5.467 0.448 7.365 1.00 0.00 C ATOM 682 NE ARG A 45 6.682 0.874 6.661 1.00 0.00 N ATOM 683 CZ ARG A 45 7.522 0.064 6.021 1.00 0.00 C ATOM 684 NH1 ARG A 45 7.318 -1.245 6.012 1.00 0.00 N ATOM 685 NH2 ARG A 45 8.571 0.565 5.406 1.00 0.00 N ATOM 0 H ARG A 45 2.596 3.592 6.762 1.00 0.00 H new ATOM 0 HA ARG A 45 1.227 1.771 8.612 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.407 0.762 9.183 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.801 0.331 7.596 1.00 0.00 H new ATOM 0 HG2 ARG A 45 4.317 2.075 6.605 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.982 2.348 8.203 1.00 0.00 H new ATOM 0 HD2 ARG A 45 5.735 0.024 8.332 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.973 -0.340 6.797 1.00 0.00 H new ATOM 0 HE ARG A 45 6.900 1.870 6.662 1.00 0.00 H new ATOM 0 HH11 ARG A 45 6.512 -1.639 6.498 1.00 0.00 H new ATOM 0 HH12 ARG A 45 7.967 -1.859 5.519 1.00 0.00 H new ATOM 0 HH21 ARG A 45 8.738 1.571 5.421 1.00 0.00 H new ATOM 0 HH22 ARG A 45 9.217 -0.052 4.914 1.00 0.00 H new ATOM 699 N ASN A 46 1.910 3.161 10.468 1.00 0.00 N ATOM 700 CA ASN A 46 2.102 4.039 11.548 1.00 0.00 C ATOM 701 C ASN A 46 3.455 3.814 12.163 1.00 0.00 C ATOM 702 O ASN A 46 3.888 2.670 12.341 1.00 0.00 O ATOM 703 CB ASN A 46 1.017 3.782 12.567 1.00 0.00 C ATOM 704 CG ASN A 46 -0.357 4.234 12.116 1.00 0.00 C ATOM 705 OD1 ASN A 46 -0.501 5.220 11.381 1.00 0.00 O ATOM 706 ND2 ASN A 46 -1.374 3.509 12.522 1.00 0.00 N ATOM 0 H ASN A 46 1.270 2.394 10.674 1.00 0.00 H new ATOM 0 HA ASN A 46 2.053 5.072 11.203 1.00 0.00 H new ATOM 0 HB2 ASN A 46 0.985 2.716 12.790 1.00 0.00 H new ATOM 0 HB3 ASN A 46 1.273 4.294 13.495 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.321 3.752 12.232 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -1.217 2.703 13.127 1.00 0.00 H new ATOM 713 N CYS A 47 4.131 4.871 12.436 1.00 0.00 N ATOM 714 CA CYS A 47 5.409 4.826 13.069 1.00 0.00 C ATOM 715 C CYS A 47 5.476 5.948 14.105 1.00 0.00 C ATOM 716 O CYS A 47 5.981 7.042 13.809 1.00 0.00 O ATOM 717 CB CYS A 47 6.544 4.894 12.005 1.00 0.00 C ATOM 718 SG CYS A 47 6.338 6.210 10.739 1.00 0.00 S ATOM 719 OXT CYS A 47 4.908 5.770 15.224 1.00 0.00 O ATOM 0 H CYS A 47 3.808 5.815 12.223 1.00 0.00 H new ATOM 0 HA CYS A 47 5.553 3.881 13.593 1.00 0.00 H new ATOM 0 HB2 CYS A 47 7.494 5.048 12.517 1.00 0.00 H new ATOM 0 HB3 CYS A 47 6.607 3.930 11.500 1.00 0.00 H new TER 724 CYS A 47