USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 419 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 22 GLN : amide:sc= -0.0648 X(o=-0.01,f=0.24) USER MOD Set 1.2: A 26 TYR OH : rot 9:sc= 0.0543 USER MOD Single : A 1 THR N :NH3+ 146:sc= 0.75 (180deg=0.304) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.304 USER MOD Single : A 5 THR OG1 : rot -130:sc= -0.16 USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -0.341 K(o=-0.34,f=-13!) USER MOD Single : A 13 GLN : amide:sc= -0.316 K(o=-0.32,f=-4.6!) USER MOD Single : A 16 LYS NZ :NH3+ -106:sc= -0.0163! (180deg=-1!) USER MOD Single : A 24 THR OG1 : rot 73:sc= 0.869 USER MOD Single : A 25 SER OG : rot 180:sc= 0.127 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 175:sc= 1.04 USER MOD Single : A 31 THR OG1 : rot 160:sc= 0.609 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 42:sc= 0.649 USER MOD Single : A 44 THR OG1 : rot 152:sc= 1.02 USER MOD Single : A 47 TYR OH : rot 20:sc= 0.0854 USER MOD Single : A 51 LYS NZ :NH3+ 168:sc= 2.14 (180deg=1.76) USER MOD Single : A 52 LYS NZ :NH3+ 179:sc= 0.228! (180deg=0.198!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0.131 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 11.765 9.060 10.651 1.00 0.00 N ATOM 2 CA THR A 1 11.983 8.005 9.676 1.00 0.00 C ATOM 3 C THR A 1 10.709 7.616 8.914 1.00 0.00 C ATOM 4 O THR A 1 10.606 7.846 7.720 1.00 0.00 O ATOM 5 CB THR A 1 12.658 6.837 10.415 1.00 0.00 C ATOM 6 OG1 THR A 1 13.398 7.476 11.450 1.00 0.00 O ATOM 7 CG2 THR A 1 13.550 6.004 9.480 1.00 0.00 C ATOM 0 H1 THR A 1 12.385 8.908 11.472 1.00 0.00 H new ATOM 0 H2 THR A 1 11.981 9.981 10.220 1.00 0.00 H new ATOM 0 H3 THR A 1 10.772 9.047 10.960 1.00 0.00 H new ATOM 0 HA THR A 1 12.641 8.354 8.880 1.00 0.00 H new ATOM 0 HB THR A 1 11.942 6.115 10.807 1.00 0.00 H new ATOM 0 HG1 THR A 1 13.867 6.800 11.982 1.00 0.00 H new ATOM 0 HG21 THR A 1 14.007 5.190 10.043 1.00 0.00 H new ATOM 0 HG22 THR A 1 12.945 5.592 8.672 1.00 0.00 H new ATOM 0 HG23 THR A 1 14.331 6.639 9.061 1.00 0.00 H new ATOM 17 N ALA A 2 9.752 7.033 9.671 1.00 0.00 N ATOM 18 CA ALA A 2 8.507 6.554 9.075 1.00 0.00 C ATOM 19 C ALA A 2 8.841 5.355 8.164 1.00 0.00 C ATOM 20 O ALA A 2 9.739 4.583 8.475 1.00 0.00 O ATOM 21 CB ALA A 2 7.709 7.681 8.389 1.00 0.00 C ATOM 0 H ALA A 2 9.825 6.889 10.678 1.00 0.00 H new ATOM 0 HA ALA A 2 7.825 6.206 9.851 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.793 7.271 7.963 1.00 0.00 H new ATOM 0 HB2 ALA A 2 7.457 8.447 9.123 1.00 0.00 H new ATOM 0 HB3 ALA A 2 8.312 8.123 7.596 1.00 0.00 H new ATOM 27 N LEU A 3 8.090 5.244 7.054 1.00 0.00 N ATOM 28 CA LEU A 3 8.288 4.177 6.082 1.00 0.00 C ATOM 29 C LEU A 3 8.521 4.912 4.741 1.00 0.00 C ATOM 30 O LEU A 3 7.804 5.852 4.419 1.00 0.00 O ATOM 31 CB LEU A 3 7.070 3.193 6.182 1.00 0.00 C ATOM 32 CG LEU A 3 5.956 3.335 5.133 1.00 0.00 C ATOM 33 CD1 LEU A 3 5.167 4.619 5.358 1.00 0.00 C ATOM 34 CD2 LEU A 3 6.428 3.155 3.678 1.00 0.00 C ATOM 0 H LEU A 3 7.338 5.890 6.815 1.00 0.00 H new ATOM 0 HA LEU A 3 9.146 3.523 6.235 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.455 2.175 6.128 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.621 3.312 7.168 1.00 0.00 H new ATOM 0 HG LEU A 3 5.276 2.497 5.284 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.383 4.701 4.605 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.717 4.600 6.350 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.836 5.476 5.280 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.580 3.271 3.003 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.183 3.906 3.445 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.856 2.160 3.555 1.00 0.00 H new ATOM 46 N PHE A 4 9.550 4.471 3.988 1.00 0.00 N ATOM 47 CA PHE A 4 9.839 5.084 2.686 1.00 0.00 C ATOM 48 C PHE A 4 9.119 4.247 1.621 1.00 0.00 C ATOM 49 O PHE A 4 8.878 3.068 1.838 1.00 0.00 O ATOM 50 CB PHE A 4 11.373 5.078 2.454 1.00 0.00 C ATOM 51 CG PHE A 4 12.142 5.653 3.618 1.00 0.00 C ATOM 52 CD1 PHE A 4 11.775 6.869 4.191 1.00 0.00 C ATOM 53 CD2 PHE A 4 13.238 4.970 4.140 1.00 0.00 C ATOM 54 CE1 PHE A 4 12.487 7.388 5.264 1.00 0.00 C ATOM 55 CE2 PHE A 4 13.953 5.489 5.211 1.00 0.00 C ATOM 56 CZ PHE A 4 13.577 6.700 5.775 1.00 0.00 C ATOM 0 H PHE A 4 10.177 3.712 4.254 1.00 0.00 H new ATOM 0 HA PHE A 4 9.494 6.117 2.640 1.00 0.00 H new ATOM 0 HB2 PHE A 4 11.705 4.055 2.275 1.00 0.00 H new ATOM 0 HB3 PHE A 4 11.602 5.650 1.555 1.00 0.00 H new ATOM 0 HD1 PHE A 4 10.929 7.413 3.797 1.00 0.00 H new ATOM 0 HD2 PHE A 4 13.535 4.026 3.707 1.00 0.00 H new ATOM 0 HE1 PHE A 4 12.191 8.330 5.702 1.00 0.00 H new ATOM 0 HE2 PHE A 4 14.802 4.950 5.605 1.00 0.00 H new ATOM 0 HZ PHE A 4 14.131 7.105 6.609 1.00 0.00 H new ATOM 66 N THR A 5 8.808 4.879 0.466 1.00 0.00 N ATOM 67 CA THR A 5 8.053 4.129 -0.537 1.00 0.00 C ATOM 68 C THR A 5 8.996 3.219 -1.326 1.00 0.00 C ATOM 69 O THR A 5 8.871 2.003 -1.344 1.00 0.00 O ATOM 70 CB THR A 5 7.302 5.099 -1.474 1.00 0.00 C ATOM 71 OG1 THR A 5 8.181 5.909 -2.251 1.00 0.00 O ATOM 72 CG2 THR A 5 6.257 5.952 -0.727 1.00 0.00 C ATOM 0 H THR A 5 9.052 5.839 0.224 1.00 0.00 H new ATOM 0 HA THR A 5 7.313 3.504 -0.037 1.00 0.00 H new ATOM 0 HB THR A 5 6.757 4.467 -2.175 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.912 6.848 -2.176 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.758 6.616 -1.433 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.520 5.298 -0.261 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.753 6.545 0.041 1.00 0.00 H new ATOM 80 N MET A 6 9.976 3.900 -1.929 1.00 0.00 N ATOM 81 CA MET A 6 11.046 3.298 -2.723 1.00 0.00 C ATOM 82 C MET A 6 10.499 2.915 -4.112 1.00 0.00 C ATOM 83 O MET A 6 10.933 3.422 -5.138 1.00 0.00 O ATOM 84 CB MET A 6 11.718 2.110 -1.990 1.00 0.00 C ATOM 85 CG MET A 6 11.994 2.349 -0.491 1.00 0.00 C ATOM 86 SD MET A 6 12.695 0.880 0.280 1.00 0.00 S ATOM 87 CE MET A 6 11.152 0.061 0.736 1.00 0.00 C ATOM 0 H MET A 6 10.046 4.916 -1.875 1.00 0.00 H new ATOM 0 HA MET A 6 11.840 4.032 -2.863 1.00 0.00 H new ATOM 0 HB2 MET A 6 11.082 1.231 -2.092 1.00 0.00 H new ATOM 0 HB3 MET A 6 12.661 1.881 -2.487 1.00 0.00 H new ATOM 0 HG2 MET A 6 12.680 3.188 -0.373 1.00 0.00 H new ATOM 0 HG3 MET A 6 11.067 2.622 0.014 1.00 0.00 H new ATOM 0 HE1 MET A 6 11.374 -0.883 1.234 1.00 0.00 H new ATOM 0 HE2 MET A 6 10.585 0.703 1.410 1.00 0.00 H new ATOM 0 HE3 MET A 6 10.564 -0.132 -0.161 1.00 0.00 H new ATOM 97 N GLY A 7 9.505 2.016 -4.060 1.00 0.00 N ATOM 98 CA GLY A 7 8.760 1.579 -5.224 1.00 0.00 C ATOM 99 C GLY A 7 7.312 2.010 -4.995 1.00 0.00 C ATOM 100 O GLY A 7 6.932 2.395 -3.893 1.00 0.00 O ATOM 0 H GLY A 7 9.201 1.574 -3.193 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.160 2.029 -6.133 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.829 0.498 -5.346 1.00 0.00 H new ATOM 104 N GLY A 8 6.523 1.924 -6.080 1.00 0.00 N ATOM 105 CA GLY A 8 5.126 2.322 -5.990 1.00 0.00 C ATOM 106 C GLY A 8 4.705 2.983 -7.290 1.00 0.00 C ATOM 107 O GLY A 8 5.537 3.276 -8.138 1.00 0.00 O ATOM 0 H GLY A 8 6.824 1.593 -6.997 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.500 1.451 -5.793 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.986 3.011 -5.157 1.00 0.00 H new ATOM 111 N ASN A 9 3.382 3.229 -7.377 1.00 0.00 N ATOM 112 CA ASN A 9 2.834 3.951 -8.531 1.00 0.00 C ATOM 113 C ASN A 9 2.164 5.262 -8.065 1.00 0.00 C ATOM 114 O ASN A 9 1.745 6.080 -8.878 1.00 0.00 O ATOM 115 CB ASN A 9 1.882 3.062 -9.375 1.00 0.00 C ATOM 116 CG ASN A 9 0.517 2.807 -8.717 1.00 0.00 C ATOM 117 OD1 ASN A 9 0.256 3.269 -7.621 1.00 0.00 O ATOM 118 ND2 ASN A 9 -0.376 2.123 -9.447 1.00 0.00 N ATOM 0 H ASN A 9 2.694 2.945 -6.680 1.00 0.00 H new ATOM 0 HA ASN A 9 3.657 4.215 -9.196 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.724 3.535 -10.344 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.368 2.104 -9.563 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.319 1.972 -9.089 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.112 1.754 -10.361 1.00 0.00 H new ATOM 125 N ALA A 10 2.079 5.437 -6.728 1.00 0.00 N ATOM 126 CA ALA A 10 1.430 6.608 -6.145 1.00 0.00 C ATOM 127 C ALA A 10 2.392 7.793 -6.013 1.00 0.00 C ATOM 128 O ALA A 10 2.472 8.425 -4.970 1.00 0.00 O ATOM 129 CB ALA A 10 0.864 6.255 -4.766 1.00 0.00 C ATOM 0 H ALA A 10 2.453 4.780 -6.044 1.00 0.00 H new ATOM 0 HA ALA A 10 0.625 6.904 -6.817 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.381 7.132 -4.336 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.134 5.452 -4.867 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.674 5.930 -4.113 1.00 0.00 H new ATOM 135 N GLU A 11 3.113 8.050 -7.118 1.00 0.00 N ATOM 136 CA GLU A 11 4.022 9.187 -7.238 1.00 0.00 C ATOM 137 C GLU A 11 4.893 9.471 -5.975 1.00 0.00 C ATOM 138 O GLU A 11 5.127 10.612 -5.598 1.00 0.00 O ATOM 139 CB GLU A 11 3.266 10.424 -7.798 1.00 0.00 C ATOM 140 CG GLU A 11 1.768 10.565 -7.423 1.00 0.00 C ATOM 141 CD GLU A 11 0.834 9.550 -8.122 1.00 0.00 C ATOM 142 OE1 GLU A 11 1.142 9.082 -9.219 1.00 0.00 O ATOM 143 OE2 GLU A 11 -0.196 9.183 -7.556 1.00 0.00 O ATOM 0 H GLU A 11 3.076 7.467 -7.954 1.00 0.00 H new ATOM 0 HA GLU A 11 4.781 8.912 -7.970 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.786 11.320 -7.459 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.342 10.404 -8.885 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.664 10.452 -6.344 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.438 11.574 -7.671 1.00 0.00 H new ATOM 150 N GLY A 12 5.396 8.365 -5.372 1.00 0.00 N ATOM 151 CA GLY A 12 6.322 8.483 -4.229 1.00 0.00 C ATOM 152 C GLY A 12 5.632 8.883 -2.903 1.00 0.00 C ATOM 153 O GLY A 12 6.304 9.118 -1.906 1.00 0.00 O ATOM 0 H GLY A 12 5.181 7.408 -5.652 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.834 7.531 -4.088 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.086 9.223 -4.468 1.00 0.00 H new ATOM 157 N GLN A 13 4.284 8.965 -2.919 1.00 0.00 N ATOM 158 CA GLN A 13 3.555 9.348 -1.711 1.00 0.00 C ATOM 159 C GLN A 13 3.709 8.239 -0.639 1.00 0.00 C ATOM 160 O GLN A 13 3.486 7.070 -0.929 1.00 0.00 O ATOM 161 CB GLN A 13 2.055 9.566 -2.010 1.00 0.00 C ATOM 162 CG GLN A 13 1.723 10.777 -2.913 1.00 0.00 C ATOM 163 CD GLN A 13 2.028 12.118 -2.213 1.00 0.00 C ATOM 164 OE1 GLN A 13 2.523 12.164 -1.096 1.00 0.00 O ATOM 165 NE2 GLN A 13 1.665 13.209 -2.904 1.00 0.00 N ATOM 0 H GLN A 13 3.701 8.776 -3.734 1.00 0.00 H new ATOM 0 HA GLN A 13 3.973 10.285 -1.343 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.662 8.665 -2.482 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.528 9.686 -1.064 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.299 10.710 -3.836 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.670 10.744 -3.191 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.256 13.111 -3.833 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.798 14.136 -2.500 1.00 0.00 H new ATOM 174 N PRO A 14 4.100 8.628 0.609 1.00 0.00 N ATOM 175 CA PRO A 14 4.302 7.669 1.696 1.00 0.00 C ATOM 176 C PRO A 14 2.998 6.935 2.033 1.00 0.00 C ATOM 177 O PRO A 14 1.911 7.452 1.804 1.00 0.00 O ATOM 178 CB PRO A 14 4.822 8.512 2.868 1.00 0.00 C ATOM 179 CG PRO A 14 4.367 9.944 2.565 1.00 0.00 C ATOM 180 CD PRO A 14 4.291 10.013 1.038 1.00 0.00 C ATOM 0 HA PRO A 14 5.007 6.880 1.434 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.415 8.162 3.816 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.908 8.452 2.946 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.399 10.157 3.020 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.072 10.675 2.960 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.465 10.645 0.711 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.203 10.436 0.616 1.00 0.00 H new ATOM 188 N CYS A 15 3.169 5.700 2.564 1.00 0.00 N ATOM 189 CA CYS A 15 1.989 4.899 2.907 1.00 0.00 C ATOM 190 C CYS A 15 0.998 5.698 3.759 1.00 0.00 C ATOM 191 O CYS A 15 1.357 6.527 4.587 1.00 0.00 O ATOM 192 CB CYS A 15 2.316 3.651 3.735 1.00 0.00 C ATOM 193 SG CYS A 15 3.298 2.405 2.877 1.00 0.00 S ATOM 0 H CYS A 15 4.070 5.261 2.754 1.00 0.00 H new ATOM 0 HA CYS A 15 1.573 4.615 1.940 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.851 3.959 4.633 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.382 3.194 4.061 1.00 0.00 H new ATOM 198 N LYS A 16 -0.268 5.365 3.481 1.00 0.00 N ATOM 199 CA LYS A 16 -1.397 5.969 4.136 1.00 0.00 C ATOM 200 C LYS A 16 -1.974 4.792 4.935 1.00 0.00 C ATOM 201 O LYS A 16 -2.454 3.815 4.378 1.00 0.00 O ATOM 202 CB LYS A 16 -2.284 6.509 2.973 1.00 0.00 C ATOM 203 CG LYS A 16 -3.702 7.079 3.219 1.00 0.00 C ATOM 204 CD LYS A 16 -4.509 6.072 4.030 1.00 0.00 C ATOM 205 CE LYS A 16 -6.011 6.337 4.051 1.00 0.00 C ATOM 206 NZ LYS A 16 -6.575 6.621 5.370 1.00 0.00 N ATOM 0 H LYS A 16 -0.522 4.662 2.787 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.238 6.807 4.815 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.711 7.294 2.479 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.393 5.695 2.256 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.639 8.028 3.752 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.197 7.280 2.269 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.334 5.075 3.626 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.139 6.070 5.055 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.224 7.180 3.393 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.523 5.470 3.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.114 5.796 5.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.806 6.824 6.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.206 7.445 5.307 1.00 0.00 H new ATOM 220 N PHE A 17 -1.890 4.939 6.266 1.00 0.00 N ATOM 221 CA PHE A 17 -2.437 3.941 7.175 1.00 0.00 C ATOM 222 C PHE A 17 -3.501 4.705 7.984 1.00 0.00 C ATOM 223 O PHE A 17 -3.226 5.813 8.427 1.00 0.00 O ATOM 224 CB PHE A 17 -1.345 3.427 8.145 1.00 0.00 C ATOM 225 CG PHE A 17 -0.173 2.749 7.472 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.352 1.662 6.621 1.00 0.00 C ATOM 227 CD2 PHE A 17 1.127 3.185 7.720 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.742 1.029 6.045 1.00 0.00 C ATOM 229 CE2 PHE A 17 2.220 2.549 7.150 1.00 0.00 C ATOM 230 CZ PHE A 17 2.029 1.466 6.311 1.00 0.00 C ATOM 0 H PHE A 17 -1.450 5.736 6.727 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.833 3.078 6.639 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.974 4.268 8.731 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.800 2.726 8.845 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.350 1.308 6.407 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.287 4.034 8.368 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.588 0.189 5.384 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.220 2.899 7.361 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.877 0.965 5.867 1.00 0.00 H new ATOM 240 N PRO A 18 -4.717 4.125 8.167 1.00 0.00 N ATOM 241 CA PRO A 18 -5.202 2.891 7.550 1.00 0.00 C ATOM 242 C PRO A 18 -5.699 3.132 6.115 1.00 0.00 C ATOM 243 O PRO A 18 -6.321 4.155 5.859 1.00 0.00 O ATOM 244 CB PRO A 18 -6.414 2.511 8.410 1.00 0.00 C ATOM 245 CG PRO A 18 -6.939 3.842 8.954 1.00 0.00 C ATOM 246 CD PRO A 18 -5.694 4.726 9.076 1.00 0.00 C ATOM 0 HA PRO A 18 -4.418 2.136 7.501 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.173 1.998 7.819 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.130 1.837 9.219 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.674 4.283 8.281 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.428 3.711 9.919 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.912 5.757 8.797 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.322 4.745 10.100 1.00 0.00 H new ATOM 254 N PHE A 19 -5.423 2.168 5.218 1.00 0.00 N ATOM 255 CA PHE A 19 -5.947 2.227 3.845 1.00 0.00 C ATOM 256 C PHE A 19 -6.973 1.092 3.719 1.00 0.00 C ATOM 257 O PHE A 19 -6.840 0.060 4.366 1.00 0.00 O ATOM 258 CB PHE A 19 -4.865 2.123 2.748 1.00 0.00 C ATOM 259 CG PHE A 19 -4.122 0.758 2.751 1.00 0.00 C ATOM 260 CD1 PHE A 19 -3.009 0.520 3.598 1.00 0.00 C ATOM 261 CD2 PHE A 19 -4.512 -0.306 1.901 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.280 -0.695 3.513 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.791 -1.488 1.832 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.670 -1.675 2.618 1.00 0.00 C ATOM 0 H PHE A 19 -4.848 1.350 5.417 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.396 3.207 3.682 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.329 2.275 1.773 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.140 2.925 2.885 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.713 1.271 4.315 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.395 -0.193 1.290 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.421 -0.854 4.147 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.108 -2.270 1.158 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.098 -2.587 2.533 1.00 0.00 H new ATOM 274 N ARG A 20 -8.010 1.340 2.889 1.00 0.00 N ATOM 275 CA ARG A 20 -9.087 0.360 2.734 1.00 0.00 C ATOM 276 C ARG A 20 -8.948 -0.351 1.360 1.00 0.00 C ATOM 277 O ARG A 20 -9.013 0.288 0.316 1.00 0.00 O ATOM 278 CB ARG A 20 -10.428 1.138 2.862 1.00 0.00 C ATOM 279 CG ARG A 20 -11.657 0.328 3.348 1.00 0.00 C ATOM 280 CD ARG A 20 -13.016 0.709 2.659 1.00 0.00 C ATOM 281 NE ARG A 20 -12.899 0.981 1.200 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.437 0.069 0.319 1.00 0.00 C ATOM 283 NH1 ARG A 20 -11.928 -1.082 0.712 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.467 0.305 -0.978 1.00 0.00 N ATOM 0 H ARG A 20 -8.117 2.189 2.333 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.046 -0.418 3.496 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.275 1.970 3.549 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.666 1.568 1.889 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.465 -0.732 3.179 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.761 0.465 4.424 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -13.729 -0.102 2.811 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -13.426 1.591 3.151 1.00 0.00 H new ATOM 0 HE ARG A 20 -13.180 1.897 0.851 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.875 -1.303 1.706 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.587 -1.751 0.022 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.843 1.186 -1.327 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.114 -0.394 -1.632 1.00 0.00 H new ATOM 298 N PHE A 21 -8.763 -1.690 1.418 1.00 0.00 N ATOM 299 CA PHE A 21 -8.607 -2.552 0.237 1.00 0.00 C ATOM 300 C PHE A 21 -9.461 -3.810 0.486 1.00 0.00 C ATOM 301 O PHE A 21 -9.593 -4.248 1.616 1.00 0.00 O ATOM 302 CB PHE A 21 -7.112 -2.893 0.098 1.00 0.00 C ATOM 303 CG PHE A 21 -6.823 -4.058 -0.811 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.215 -4.036 -2.137 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.133 -5.165 -0.342 1.00 0.00 C ATOM 306 CE1 PHE A 21 -6.861 -5.056 -3.011 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.783 -6.199 -1.198 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.129 -6.139 -2.542 1.00 0.00 C ATOM 0 H PHE A 21 -8.718 -2.202 2.299 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.935 -2.075 -0.687 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.585 -2.016 -0.277 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.708 -3.110 1.087 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.808 -3.210 -2.500 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.865 -5.223 0.703 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.153 -5.007 -4.050 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.240 -7.052 -0.819 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.831 -6.928 -3.217 1.00 0.00 H new ATOM 318 N GLN A 22 -10.065 -4.358 -0.583 1.00 0.00 N ATOM 319 CA GLN A 22 -10.940 -5.531 -0.470 1.00 0.00 C ATOM 320 C GLN A 22 -12.023 -5.317 0.634 1.00 0.00 C ATOM 321 O GLN A 22 -12.328 -6.222 1.402 1.00 0.00 O ATOM 322 CB GLN A 22 -10.184 -6.859 -0.153 1.00 0.00 C ATOM 323 CG GLN A 22 -9.130 -7.321 -1.187 1.00 0.00 C ATOM 324 CD GLN A 22 -8.198 -8.436 -0.671 1.00 0.00 C ATOM 325 OE1 GLN A 22 -7.921 -9.387 -1.387 1.00 0.00 O ATOM 326 NE2 GLN A 22 -7.729 -8.305 0.573 1.00 0.00 N ATOM 0 H GLN A 22 -9.961 -4.005 -1.534 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.397 -5.632 -1.454 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.689 -6.747 0.811 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.922 -7.653 -0.042 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.643 -7.674 -2.082 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.526 -6.464 -1.484 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -7.988 -7.493 1.133 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.112 -9.017 0.963 1.00 0.00 H new ATOM 335 N GLY A 23 -12.557 -4.073 0.722 1.00 0.00 N ATOM 336 CA GLY A 23 -13.574 -3.787 1.744 1.00 0.00 C ATOM 337 C GLY A 23 -13.080 -3.941 3.204 1.00 0.00 C ATOM 338 O GLY A 23 -13.870 -3.935 4.136 1.00 0.00 O ATOM 0 H GLY A 23 -12.309 -3.287 0.121 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.937 -2.769 1.602 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.423 -4.452 1.589 1.00 0.00 H new ATOM 342 N THR A 24 -11.750 -4.090 3.342 1.00 0.00 N ATOM 343 CA THR A 24 -11.081 -4.329 4.610 1.00 0.00 C ATOM 344 C THR A 24 -10.094 -3.179 4.874 1.00 0.00 C ATOM 345 O THR A 24 -9.536 -2.604 3.948 1.00 0.00 O ATOM 346 CB THR A 24 -10.347 -5.676 4.448 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.247 -6.662 3.966 1.00 0.00 O ATOM 348 CG2 THR A 24 -9.759 -6.193 5.765 1.00 0.00 C ATOM 0 H THR A 24 -11.107 -4.045 2.551 1.00 0.00 H new ATOM 0 HA THR A 24 -11.769 -4.370 5.454 1.00 0.00 H new ATOM 0 HB THR A 24 -9.532 -5.498 3.747 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.449 -6.487 3.023 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.255 -7.143 5.590 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.043 -5.468 6.153 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.560 -6.336 6.490 1.00 0.00 H new ATOM 356 N SER A 25 -9.919 -2.872 6.171 1.00 0.00 N ATOM 357 CA SER A 25 -9.007 -1.830 6.617 1.00 0.00 C ATOM 358 C SER A 25 -7.639 -2.465 6.931 1.00 0.00 C ATOM 359 O SER A 25 -7.552 -3.532 7.526 1.00 0.00 O ATOM 360 CB SER A 25 -9.621 -1.198 7.876 1.00 0.00 C ATOM 361 OG SER A 25 -10.424 -2.174 8.538 1.00 0.00 O ATOM 0 H SER A 25 -10.410 -3.344 6.930 1.00 0.00 H new ATOM 0 HA SER A 25 -8.860 -1.066 5.854 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.834 -0.843 8.542 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.226 -0.332 7.607 1.00 0.00 H new ATOM 0 HG SER A 25 -10.819 -1.781 9.344 1.00 0.00 H new ATOM 367 N TYR A 26 -6.590 -1.748 6.487 1.00 0.00 N ATOM 368 CA TYR A 26 -5.216 -2.184 6.689 1.00 0.00 C ATOM 369 C TYR A 26 -4.400 -1.054 7.325 1.00 0.00 C ATOM 370 O TYR A 26 -4.268 0.025 6.759 1.00 0.00 O ATOM 371 CB TYR A 26 -4.579 -2.504 5.339 1.00 0.00 C ATOM 372 CG TYR A 26 -5.217 -3.687 4.684 1.00 0.00 C ATOM 373 CD1 TYR A 26 -4.743 -4.962 4.950 1.00 0.00 C ATOM 374 CD2 TYR A 26 -6.270 -3.530 3.793 1.00 0.00 C ATOM 375 CE1 TYR A 26 -5.299 -6.063 4.324 1.00 0.00 C ATOM 376 CE2 TYR A 26 -6.811 -4.638 3.164 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.335 -5.907 3.422 1.00 0.00 C ATOM 378 OH TYR A 26 -6.893 -6.982 2.761 1.00 0.00 O ATOM 0 H TYR A 26 -6.679 -0.864 5.986 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.222 -3.062 7.334 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.664 -1.637 4.684 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.515 -2.696 5.477 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.933 -5.097 5.652 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.666 -2.546 3.591 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.921 -7.051 4.541 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.619 -4.507 2.460 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.545 -7.816 3.140 1.00 0.00 H new ATOM 388 N ASP A 27 -3.820 -1.396 8.490 1.00 0.00 N ATOM 389 CA ASP A 27 -2.988 -0.478 9.264 1.00 0.00 C ATOM 390 C ASP A 27 -1.528 -0.953 9.229 1.00 0.00 C ATOM 391 O ASP A 27 -0.756 -0.739 10.155 1.00 0.00 O ATOM 392 CB ASP A 27 -3.493 -0.464 10.720 1.00 0.00 C ATOM 393 CG ASP A 27 -4.910 0.118 10.836 1.00 0.00 C ATOM 394 OD1 ASP A 27 -5.855 -0.518 10.365 1.00 0.00 O ATOM 395 OD2 ASP A 27 -5.055 1.204 11.394 1.00 0.00 O ATOM 0 H ASP A 27 -3.919 -2.318 8.915 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.046 0.525 8.841 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.486 -1.480 11.115 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.810 0.122 11.334 1.00 0.00 H new ATOM 400 N SER A 28 -1.193 -1.639 8.120 1.00 0.00 N ATOM 401 CA SER A 28 0.153 -2.171 7.988 1.00 0.00 C ATOM 402 C SER A 28 0.346 -2.626 6.535 1.00 0.00 C ATOM 403 O SER A 28 -0.604 -2.777 5.775 1.00 0.00 O ATOM 404 CB SER A 28 0.326 -3.355 8.977 1.00 0.00 C ATOM 405 OG SER A 28 -0.712 -4.304 8.799 1.00 0.00 O ATOM 0 H SER A 28 -1.818 -1.827 7.336 1.00 0.00 H new ATOM 0 HA SER A 28 0.903 -1.417 8.226 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.294 -3.831 8.818 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.317 -2.985 10.002 1.00 0.00 H new ATOM 0 HG SER A 28 -0.589 -5.045 9.428 1.00 0.00 H new ATOM 411 N CYS A 29 1.638 -2.827 6.225 1.00 0.00 N ATOM 412 CA CYS A 29 2.092 -3.311 4.928 1.00 0.00 C ATOM 413 C CYS A 29 1.497 -4.706 4.619 1.00 0.00 C ATOM 414 O CYS A 29 1.550 -5.584 5.475 1.00 0.00 O ATOM 415 CB CYS A 29 3.603 -3.477 5.081 1.00 0.00 C ATOM 416 SG CYS A 29 4.466 -1.948 5.516 1.00 0.00 S ATOM 0 H CYS A 29 2.399 -2.653 6.882 1.00 0.00 H new ATOM 0 HA CYS A 29 1.797 -2.628 4.131 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.801 -4.226 5.848 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.013 -3.861 4.147 1.00 0.00 H new ATOM 421 N THR A 30 0.958 -4.896 3.387 1.00 0.00 N ATOM 422 CA THR A 30 0.416 -6.210 3.017 1.00 0.00 C ATOM 423 C THR A 30 1.168 -6.749 1.791 1.00 0.00 C ATOM 424 O THR A 30 1.989 -6.079 1.181 1.00 0.00 O ATOM 425 CB THR A 30 -1.111 -6.161 2.781 1.00 0.00 C ATOM 426 OG1 THR A 30 -1.559 -7.504 2.633 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.509 -5.341 1.533 1.00 0.00 C ATOM 0 H THR A 30 0.892 -4.180 2.664 1.00 0.00 H new ATOM 0 HA THR A 30 0.570 -6.896 3.850 1.00 0.00 H new ATOM 0 HB THR A 30 -1.577 -5.663 3.631 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.536 -7.517 2.563 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.594 -5.347 1.425 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.161 -4.314 1.646 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.054 -5.783 0.647 1.00 0.00 H new ATOM 435 N THR A 31 0.807 -8.004 1.484 1.00 0.00 N ATOM 436 CA THR A 31 1.338 -8.727 0.331 1.00 0.00 C ATOM 437 C THR A 31 0.209 -9.239 -0.589 1.00 0.00 C ATOM 438 O THR A 31 0.478 -9.816 -1.633 1.00 0.00 O ATOM 439 CB THR A 31 2.252 -9.879 0.815 1.00 0.00 C ATOM 440 OG1 THR A 31 2.109 -10.090 2.219 1.00 0.00 O ATOM 441 CG2 THR A 31 3.719 -9.554 0.525 1.00 0.00 C ATOM 0 H THR A 31 0.137 -8.543 2.033 1.00 0.00 H new ATOM 0 HA THR A 31 1.935 -8.039 -0.268 1.00 0.00 H new ATOM 0 HB THR A 31 1.953 -10.780 0.278 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.425 -10.989 2.449 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.349 -10.374 0.871 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.857 -9.419 -0.548 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.998 -8.638 1.045 1.00 0.00 H new ATOM 449 N GLU A 32 -1.058 -9.022 -0.174 1.00 0.00 N ATOM 450 CA GLU A 32 -2.179 -9.499 -0.978 1.00 0.00 C ATOM 451 C GLU A 32 -2.173 -8.809 -2.351 1.00 0.00 C ATOM 452 O GLU A 32 -2.414 -7.615 -2.451 1.00 0.00 O ATOM 453 CB GLU A 32 -3.474 -9.138 -0.249 1.00 0.00 C ATOM 454 CG GLU A 32 -3.676 -9.902 1.071 1.00 0.00 C ATOM 455 CD GLU A 32 -4.636 -9.106 1.956 1.00 0.00 C ATOM 456 OE1 GLU A 32 -4.276 -8.003 2.351 1.00 0.00 O ATOM 457 OE2 GLU A 32 -5.741 -9.559 2.232 1.00 0.00 O ATOM 0 H GLU A 32 -1.315 -8.535 0.685 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.099 -10.577 -1.121 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.478 -8.068 -0.043 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.319 -9.339 -0.907 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.079 -10.896 0.875 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.721 -10.040 1.578 1.00 0.00 H new ATOM 464 N GLY A 33 -1.882 -9.616 -3.385 1.00 0.00 N ATOM 465 CA GLY A 33 -1.838 -9.087 -4.745 1.00 0.00 C ATOM 466 C GLY A 33 -0.474 -9.324 -5.396 1.00 0.00 C ATOM 467 O GLY A 33 -0.357 -9.311 -6.614 1.00 0.00 O ATOM 0 H GLY A 33 -1.679 -10.612 -3.303 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.616 -9.559 -5.345 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.053 -8.019 -4.728 1.00 0.00 H new ATOM 471 N ARG A 34 0.544 -9.551 -4.539 1.00 0.00 N ATOM 472 CA ARG A 34 1.881 -9.828 -5.100 1.00 0.00 C ATOM 473 C ARG A 34 2.278 -11.236 -4.661 1.00 0.00 C ATOM 474 O ARG A 34 1.728 -11.780 -3.715 1.00 0.00 O ATOM 475 CB ARG A 34 2.919 -8.831 -4.571 1.00 0.00 C ATOM 476 CG ARG A 34 2.546 -7.367 -4.843 1.00 0.00 C ATOM 477 CD ARG A 34 3.726 -6.415 -4.548 1.00 0.00 C ATOM 478 NE ARG A 34 4.832 -6.678 -5.475 1.00 0.00 N ATOM 479 CZ ARG A 34 5.837 -7.531 -5.326 1.00 0.00 C ATOM 480 NH1 ARG A 34 5.993 -8.212 -4.210 1.00 0.00 N ATOM 481 NH2 ARG A 34 6.659 -7.701 -6.354 1.00 0.00 N ATOM 0 H ARG A 34 0.477 -9.550 -3.521 1.00 0.00 H new ATOM 0 HA ARG A 34 1.848 -9.738 -6.186 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.037 -8.975 -3.497 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.885 -9.044 -5.030 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.240 -7.256 -5.883 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.691 -7.089 -4.228 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.400 -5.379 -4.644 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.063 -6.549 -3.520 1.00 0.00 H new ATOM 0 HE ARG A 34 4.828 -6.139 -6.341 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.335 -8.088 -3.441 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.772 -8.863 -4.115 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.506 -7.184 -7.220 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.444 -8.348 -6.278 1.00 0.00 H new ATOM 495 N THR A 35 3.248 -11.792 -5.418 1.00 0.00 N ATOM 496 CA THR A 35 3.671 -13.163 -5.151 1.00 0.00 C ATOM 497 C THR A 35 5.196 -13.328 -4.962 1.00 0.00 C ATOM 498 O THR A 35 5.631 -14.451 -4.750 1.00 0.00 O ATOM 499 CB THR A 35 3.157 -14.033 -6.321 1.00 0.00 C ATOM 500 OG1 THR A 35 1.849 -13.648 -6.706 1.00 0.00 O ATOM 501 CG2 THR A 35 3.054 -15.517 -5.964 1.00 0.00 C ATOM 0 H THR A 35 3.730 -11.327 -6.187 1.00 0.00 H new ATOM 0 HA THR A 35 3.246 -13.478 -4.198 1.00 0.00 H new ATOM 0 HB THR A 35 3.886 -13.883 -7.117 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.547 -14.212 -7.449 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.688 -16.074 -6.826 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.037 -15.892 -5.681 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.363 -15.644 -5.130 1.00 0.00 H new ATOM 509 N ASP A 36 6.007 -12.234 -5.055 1.00 0.00 N ATOM 510 CA ASP A 36 7.465 -12.504 -5.002 1.00 0.00 C ATOM 511 C ASP A 36 8.168 -12.134 -3.678 1.00 0.00 C ATOM 512 O ASP A 36 9.249 -12.641 -3.404 1.00 0.00 O ATOM 513 CB ASP A 36 8.177 -11.829 -6.193 1.00 0.00 C ATOM 514 CG ASP A 36 8.158 -10.299 -6.165 1.00 0.00 C ATOM 515 OD1 ASP A 36 7.976 -9.702 -5.109 1.00 0.00 O ATOM 516 OD2 ASP A 36 8.287 -9.672 -7.208 1.00 0.00 O ATOM 0 H ASP A 36 5.716 -11.262 -5.156 1.00 0.00 H new ATOM 0 HA ASP A 36 7.548 -13.589 -5.065 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.213 -12.166 -6.218 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.710 -12.168 -7.118 1.00 0.00 H new ATOM 521 N GLY A 37 7.557 -11.229 -2.885 1.00 0.00 N ATOM 522 CA GLY A 37 8.279 -10.813 -1.684 1.00 0.00 C ATOM 523 C GLY A 37 7.924 -9.406 -1.206 1.00 0.00 C ATOM 524 O GLY A 37 7.700 -9.183 -0.023 1.00 0.00 O ATOM 0 H GLY A 37 6.642 -10.806 -3.040 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.071 -11.522 -0.883 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.350 -10.860 -1.881 1.00 0.00 H new ATOM 528 N TYR A 38 7.941 -8.453 -2.166 1.00 0.00 N ATOM 529 CA TYR A 38 7.774 -7.058 -1.759 1.00 0.00 C ATOM 530 C TYR A 38 6.340 -6.807 -1.284 1.00 0.00 C ATOM 531 O TYR A 38 5.395 -7.432 -1.761 1.00 0.00 O ATOM 532 CB TYR A 38 8.280 -6.124 -2.870 1.00 0.00 C ATOM 533 CG TYR A 38 9.634 -6.611 -3.311 1.00 0.00 C ATOM 534 CD1 TYR A 38 10.738 -6.476 -2.488 1.00 0.00 C ATOM 535 CD2 TYR A 38 9.811 -7.282 -4.509 1.00 0.00 C ATOM 536 CE1 TYR A 38 11.950 -7.035 -2.822 1.00 0.00 C ATOM 537 CE2 TYR A 38 11.019 -7.849 -4.845 1.00 0.00 C ATOM 538 CZ TYR A 38 12.111 -7.735 -4.000 1.00 0.00 C ATOM 539 OH TYR A 38 13.336 -8.299 -4.297 1.00 0.00 O ATOM 0 H TYR A 38 8.061 -8.617 -3.166 1.00 0.00 H new ATOM 0 HA TYR A 38 8.393 -6.829 -0.892 1.00 0.00 H new ATOM 0 HB2 TYR A 38 7.585 -6.120 -3.710 1.00 0.00 H new ATOM 0 HB3 TYR A 38 8.345 -5.099 -2.505 1.00 0.00 H new ATOM 0 HD1 TYR A 38 10.647 -5.921 -1.566 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.982 -7.362 -5.196 1.00 0.00 H new ATOM 0 HE1 TYR A 38 12.789 -6.924 -2.151 1.00 0.00 H new ATOM 0 HE2 TYR A 38 11.117 -8.388 -5.776 1.00 0.00 H new ATOM 0 HH TYR A 38 13.284 -8.758 -5.161 1.00 0.00 H new ATOM 549 N ARG A 39 6.273 -5.916 -0.283 1.00 0.00 N ATOM 550 CA ARG A 39 4.989 -5.629 0.390 1.00 0.00 C ATOM 551 C ARG A 39 4.513 -4.258 -0.112 1.00 0.00 C ATOM 552 O ARG A 39 5.333 -3.380 -0.343 1.00 0.00 O ATOM 553 CB ARG A 39 5.295 -5.617 1.907 1.00 0.00 C ATOM 554 CG ARG A 39 6.007 -6.893 2.392 1.00 0.00 C ATOM 555 CD ARG A 39 6.099 -7.005 3.935 1.00 0.00 C ATOM 556 NE ARG A 39 4.808 -7.037 4.614 1.00 0.00 N ATOM 557 CZ ARG A 39 3.851 -7.967 4.443 1.00 0.00 C ATOM 558 NH1 ARG A 39 4.029 -8.954 3.575 1.00 0.00 N ATOM 559 NH2 ARG A 39 2.729 -7.885 5.145 1.00 0.00 N ATOM 0 H ARG A 39 7.071 -5.391 0.075 1.00 0.00 H new ATOM 0 HA ARG A 39 4.206 -6.360 0.185 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.916 -4.752 2.139 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.362 -5.497 2.458 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.478 -7.764 2.004 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.013 -6.919 1.974 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.652 -7.909 4.189 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.675 -6.161 4.315 1.00 0.00 H new ATOM 0 HE ARG A 39 4.614 -6.287 5.278 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.893 -9.009 3.035 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.302 -9.658 3.447 1.00 0.00 H new ATOM 0 HH21 ARG A 39 2.597 -7.121 5.808 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.998 -8.586 5.022 1.00 0.00 H new ATOM 573 N TRP A 40 3.182 -4.096 -0.294 1.00 0.00 N ATOM 574 CA TRP A 40 2.645 -2.819 -0.750 1.00 0.00 C ATOM 575 C TRP A 40 1.632 -2.289 0.282 1.00 0.00 C ATOM 576 O TRP A 40 1.124 -3.027 1.122 1.00 0.00 O ATOM 577 CB TRP A 40 2.011 -2.965 -2.145 1.00 0.00 C ATOM 578 CG TRP A 40 0.745 -3.801 -2.102 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.684 -5.197 -2.170 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.621 -3.339 -1.998 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.609 -5.589 -2.121 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.439 -4.485 -2.014 1.00 0.00 C ATOM 583 CE3 TRP A 40 -1.199 -2.097 -1.889 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.795 -4.368 -1.931 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.590 -1.967 -1.800 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.387 -3.111 -1.823 1.00 0.00 C ATOM 0 H TRP A 40 2.484 -4.823 -0.133 1.00 0.00 H new ATOM 0 HA TRP A 40 3.455 -2.095 -0.838 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.781 -1.978 -2.545 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.728 -3.426 -2.824 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.535 -5.857 -2.249 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.927 -6.557 -2.158 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.576 -1.215 -1.872 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.413 -5.253 -1.949 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -3.042 -0.990 -1.714 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.461 -3.023 -1.757 1.00 0.00 H new ATOM 597 N CYS A 41 1.364 -0.974 0.158 1.00 0.00 N ATOM 598 CA CYS A 41 0.367 -0.306 0.975 1.00 0.00 C ATOM 599 C CYS A 41 -0.457 0.611 0.060 1.00 0.00 C ATOM 600 O CYS A 41 0.051 1.143 -0.922 1.00 0.00 O ATOM 601 CB CYS A 41 1.068 0.506 2.062 1.00 0.00 C ATOM 602 SG CYS A 41 2.105 1.810 1.341 1.00 0.00 S ATOM 0 H CYS A 41 1.835 -0.362 -0.508 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.291 -1.029 1.458 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.325 0.952 2.723 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.683 -0.154 2.674 1.00 0.00 H new ATOM 607 N GLY A 42 -1.740 0.778 0.430 1.00 0.00 N ATOM 608 CA GLY A 42 -2.584 1.713 -0.298 1.00 0.00 C ATOM 609 C GLY A 42 -2.169 3.132 0.112 1.00 0.00 C ATOM 610 O GLY A 42 -1.694 3.353 1.222 1.00 0.00 O ATOM 0 H GLY A 42 -2.193 0.291 1.203 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.468 1.576 -1.373 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.635 1.540 -0.066 1.00 0.00 H new ATOM 614 N THR A 43 -2.362 4.069 -0.832 1.00 0.00 N ATOM 615 CA THR A 43 -1.974 5.453 -0.561 1.00 0.00 C ATOM 616 C THR A 43 -3.167 6.400 -0.675 1.00 0.00 C ATOM 617 O THR A 43 -3.026 7.576 -0.982 1.00 0.00 O ATOM 618 CB THR A 43 -0.784 5.834 -1.458 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.749 5.036 -2.624 1.00 0.00 O ATOM 620 CG2 THR A 43 0.530 5.586 -0.713 1.00 0.00 C ATOM 0 H THR A 43 -2.768 3.899 -1.752 1.00 0.00 H new ATOM 0 HA THR A 43 -1.640 5.549 0.472 1.00 0.00 H new ATOM 0 HB THR A 43 -0.902 6.885 -1.722 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.657 4.937 -2.980 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.369 5.858 -1.354 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.554 6.192 0.193 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.604 4.532 -0.447 1.00 0.00 H new ATOM 628 N THR A 44 -4.345 5.822 -0.388 1.00 0.00 N ATOM 629 CA THR A 44 -5.570 6.599 -0.391 1.00 0.00 C ATOM 630 C THR A 44 -6.477 5.984 0.675 1.00 0.00 C ATOM 631 O THR A 44 -6.209 4.914 1.212 1.00 0.00 O ATOM 632 CB THR A 44 -6.268 6.591 -1.771 1.00 0.00 C ATOM 633 OG1 THR A 44 -6.918 5.341 -1.971 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.305 6.864 -2.936 1.00 0.00 C ATOM 0 H THR A 44 -4.463 4.836 -0.156 1.00 0.00 H new ATOM 0 HA THR A 44 -5.348 7.645 -0.177 1.00 0.00 H new ATOM 0 HB THR A 44 -6.994 7.404 -1.763 1.00 0.00 H new ATOM 0 HG1 THR A 44 -7.684 5.463 -2.570 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.856 6.845 -3.876 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.844 7.843 -2.805 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.530 6.098 -2.954 1.00 0.00 H new ATOM 642 N GLU A 45 -7.574 6.721 0.918 1.00 0.00 N ATOM 643 CA GLU A 45 -8.607 6.261 1.833 1.00 0.00 C ATOM 644 C GLU A 45 -9.246 4.961 1.308 1.00 0.00 C ATOM 645 O GLU A 45 -9.412 3.976 2.019 1.00 0.00 O ATOM 646 CB GLU A 45 -9.628 7.391 2.106 1.00 0.00 C ATOM 647 CG GLU A 45 -10.372 7.146 3.417 1.00 0.00 C ATOM 648 CD GLU A 45 -9.391 7.159 4.602 1.00 0.00 C ATOM 649 OE1 GLU A 45 -8.699 8.151 4.816 1.00 0.00 O ATOM 650 OE2 GLU A 45 -9.219 6.148 5.274 1.00 0.00 O ATOM 0 H GLU A 45 -7.759 7.629 0.492 1.00 0.00 H new ATOM 0 HA GLU A 45 -8.164 6.014 2.798 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.112 8.350 2.149 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -10.341 7.449 1.284 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -11.134 7.913 3.559 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.889 6.187 3.375 1.00 0.00 H new ATOM 657 N ASP A 46 -9.579 5.050 0.008 1.00 0.00 N ATOM 658 CA ASP A 46 -10.231 3.947 -0.698 1.00 0.00 C ATOM 659 C ASP A 46 -9.302 3.472 -1.828 1.00 0.00 C ATOM 660 O ASP A 46 -9.224 4.056 -2.904 1.00 0.00 O ATOM 661 CB ASP A 46 -11.624 4.397 -1.195 1.00 0.00 C ATOM 662 CG ASP A 46 -12.445 3.179 -1.606 1.00 0.00 C ATOM 663 OD1 ASP A 46 -12.072 2.486 -2.547 1.00 0.00 O ATOM 664 OD2 ASP A 46 -13.432 2.868 -0.947 1.00 0.00 O ATOM 0 H ASP A 46 -9.406 5.874 -0.568 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.402 3.098 -0.036 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -12.141 4.946 -0.408 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -11.516 5.076 -2.040 1.00 0.00 H new ATOM 669 N TYR A 47 -8.569 2.389 -1.500 1.00 0.00 N ATOM 670 CA TYR A 47 -7.597 1.894 -2.480 1.00 0.00 C ATOM 671 C TYR A 47 -8.295 1.273 -3.695 1.00 0.00 C ATOM 672 O TYR A 47 -7.855 1.439 -4.828 1.00 0.00 O ATOM 673 CB TYR A 47 -6.645 0.852 -1.852 1.00 0.00 C ATOM 674 CG TYR A 47 -5.733 0.297 -2.912 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.706 1.058 -3.443 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.939 -0.980 -3.411 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.902 0.538 -4.440 1.00 0.00 C ATOM 678 CE2 TYR A 47 -5.120 -1.514 -4.389 1.00 0.00 C ATOM 679 CZ TYR A 47 -4.088 -0.749 -4.910 1.00 0.00 C ATOM 680 OH TYR A 47 -3.241 -1.238 -5.882 1.00 0.00 O ATOM 0 H TYR A 47 -8.626 1.872 -0.622 1.00 0.00 H new ATOM 0 HA TYR A 47 -7.014 2.755 -2.807 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -6.058 1.313 -1.058 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.221 0.047 -1.396 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.533 2.059 -3.078 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.757 -1.571 -3.027 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -3.115 1.147 -4.859 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.283 -2.521 -4.745 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.417 -0.708 -5.894 1.00 0.00 H new ATOM 690 N ASP A 48 -9.374 0.524 -3.397 1.00 0.00 N ATOM 691 CA ASP A 48 -10.048 -0.209 -4.463 1.00 0.00 C ATOM 692 C ASP A 48 -10.466 0.743 -5.606 1.00 0.00 C ATOM 693 O ASP A 48 -10.326 0.452 -6.791 1.00 0.00 O ATOM 694 CB ASP A 48 -11.267 -0.992 -3.918 1.00 0.00 C ATOM 695 CG ASP A 48 -10.867 -2.051 -2.871 1.00 0.00 C ATOM 696 OD1 ASP A 48 -10.069 -2.925 -3.183 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.355 -2.004 -1.740 1.00 0.00 O ATOM 0 H ASP A 48 -9.777 0.418 -2.466 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.343 -0.934 -4.869 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.974 -0.293 -3.471 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.781 -1.480 -4.746 1.00 0.00 H new ATOM 702 N ARG A 49 -10.983 1.905 -5.172 1.00 0.00 N ATOM 703 CA ARG A 49 -11.403 2.935 -6.104 1.00 0.00 C ATOM 704 C ARG A 49 -10.195 3.559 -6.845 1.00 0.00 C ATOM 705 O ARG A 49 -10.136 3.493 -8.069 1.00 0.00 O ATOM 706 CB ARG A 49 -12.239 3.975 -5.336 1.00 0.00 C ATOM 707 CG ARG A 49 -12.599 5.244 -6.127 1.00 0.00 C ATOM 708 CD ARG A 49 -11.809 6.464 -5.599 1.00 0.00 C ATOM 709 NE ARG A 49 -12.602 7.180 -4.607 1.00 0.00 N ATOM 710 CZ ARG A 49 -12.088 8.151 -3.816 1.00 0.00 C ATOM 711 NH1 ARG A 49 -10.787 8.429 -3.821 1.00 0.00 N ATOM 712 NH2 ARG A 49 -12.904 8.839 -3.024 1.00 0.00 N ATOM 0 H ARG A 49 -11.115 2.142 -4.189 1.00 0.00 H new ATOM 0 HA ARG A 49 -12.025 2.500 -6.886 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -13.162 3.500 -5.003 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -11.690 4.268 -4.441 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -12.380 5.093 -7.184 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -13.669 5.436 -6.047 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -10.869 6.135 -5.156 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -11.557 7.130 -6.425 1.00 0.00 H new ATOM 0 HE ARG A 49 -13.588 6.939 -4.504 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -10.156 7.906 -4.429 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -10.420 9.165 -3.217 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -13.903 8.632 -3.018 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -12.531 9.574 -2.422 1.00 0.00 H new ATOM 726 N ASP A 50 -9.282 4.178 -6.070 1.00 0.00 N ATOM 727 CA ASP A 50 -8.176 4.935 -6.674 1.00 0.00 C ATOM 728 C ASP A 50 -7.149 4.095 -7.472 1.00 0.00 C ATOM 729 O ASP A 50 -6.788 4.439 -8.589 1.00 0.00 O ATOM 730 CB ASP A 50 -7.443 5.738 -5.590 1.00 0.00 C ATOM 731 CG ASP A 50 -8.363 6.767 -4.916 1.00 0.00 C ATOM 732 OD1 ASP A 50 -8.886 7.640 -5.603 1.00 0.00 O ATOM 733 OD2 ASP A 50 -8.573 6.709 -3.708 1.00 0.00 O ATOM 0 H ASP A 50 -9.289 4.168 -5.050 1.00 0.00 H new ATOM 0 HA ASP A 50 -8.650 5.587 -7.408 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -7.049 5.055 -4.837 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -6.589 6.250 -6.033 1.00 0.00 H new ATOM 738 N LYS A 51 -6.668 3.018 -6.821 1.00 0.00 N ATOM 739 CA LYS A 51 -5.674 2.088 -7.379 1.00 0.00 C ATOM 740 C LYS A 51 -4.241 2.641 -7.390 1.00 0.00 C ATOM 741 O LYS A 51 -3.411 2.226 -8.196 1.00 0.00 O ATOM 742 CB LYS A 51 -6.023 1.541 -8.763 1.00 0.00 C ATOM 743 CG LYS A 51 -7.488 1.001 -8.770 1.00 0.00 C ATOM 744 CD LYS A 51 -8.204 1.598 -9.973 1.00 0.00 C ATOM 745 CE LYS A 51 -9.559 0.963 -10.286 1.00 0.00 C ATOM 746 NZ LYS A 51 -10.518 1.244 -9.228 1.00 0.00 N ATOM 0 H LYS A 51 -6.966 2.768 -5.878 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.712 1.254 -6.678 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.912 2.325 -9.512 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -5.331 0.743 -9.033 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.493 -0.088 -8.826 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.000 1.275 -7.847 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.348 2.665 -9.801 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.561 1.500 -10.848 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.935 1.346 -11.235 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.443 -0.115 -10.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.473 0.985 -9.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.274 0.691 -8.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.494 2.258 -8.998 1.00 0.00 H new ATOM 760 N LYS A 52 -3.977 3.572 -6.450 1.00 0.00 N ATOM 761 CA LYS A 52 -2.619 4.094 -6.345 1.00 0.00 C ATOM 762 C LYS A 52 -2.038 3.580 -5.014 1.00 0.00 C ATOM 763 O LYS A 52 -2.622 3.783 -3.950 1.00 0.00 O ATOM 764 CB LYS A 52 -2.562 5.640 -6.398 1.00 0.00 C ATOM 765 CG LYS A 52 -3.147 6.346 -7.652 1.00 0.00 C ATOM 766 CD LYS A 52 -2.661 5.865 -9.033 1.00 0.00 C ATOM 767 CE LYS A 52 -1.131 5.857 -9.154 1.00 0.00 C ATOM 768 NZ LYS A 52 -0.534 7.191 -9.211 1.00 0.00 N ATOM 0 H LYS A 52 -4.653 3.955 -5.789 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.036 3.748 -7.199 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.086 6.024 -5.523 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.518 5.940 -6.302 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -4.231 6.240 -7.622 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.928 7.411 -7.571 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.041 4.860 -9.217 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.079 6.511 -9.806 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.712 5.318 -8.304 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.850 5.305 -10.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.501 7.106 -9.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.892 7.696 -10.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.785 7.721 -8.352 1.00 0.00 H new ATOM 782 N TYR A 53 -0.892 2.877 -5.148 1.00 0.00 N ATOM 783 CA TYR A 53 -0.194 2.256 -4.035 1.00 0.00 C ATOM 784 C TYR A 53 1.286 2.657 -4.053 1.00 0.00 C ATOM 785 O TYR A 53 1.820 3.248 -4.988 1.00 0.00 O ATOM 786 CB TYR A 53 -0.298 0.714 -4.097 1.00 0.00 C ATOM 787 CG TYR A 53 0.476 0.101 -5.235 1.00 0.00 C ATOM 788 CD1 TYR A 53 -0.024 0.093 -6.530 1.00 0.00 C ATOM 789 CD2 TYR A 53 1.714 -0.476 -4.996 1.00 0.00 C ATOM 790 CE1 TYR A 53 0.695 -0.499 -7.562 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.428 -1.078 -6.016 1.00 0.00 C ATOM 792 CZ TYR A 53 1.926 -1.090 -7.304 1.00 0.00 C ATOM 793 OH TYR A 53 2.669 -1.687 -8.303 1.00 0.00 O ATOM 0 H TYR A 53 -0.433 2.732 -6.047 1.00 0.00 H new ATOM 0 HA TYR A 53 -0.664 2.603 -3.115 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.063 0.296 -3.157 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -1.347 0.433 -4.189 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.980 0.551 -6.738 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.127 -0.455 -3.998 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.296 -0.500 -8.566 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.381 -1.540 -5.806 1.00 0.00 H new ATOM 0 HH TYR A 53 3.500 -2.042 -7.925 1.00 0.00 H new ATOM 803 N GLY A 54 1.898 2.228 -2.949 1.00 0.00 N ATOM 804 CA GLY A 54 3.322 2.410 -2.709 1.00 0.00 C ATOM 805 C GLY A 54 3.904 1.075 -2.227 1.00 0.00 C ATOM 806 O GLY A 54 3.147 0.155 -1.925 1.00 0.00 O ATOM 0 H GLY A 54 1.413 1.742 -2.194 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.822 2.735 -3.621 1.00 0.00 H new ATOM 0 HA3 GLY A 54 3.485 3.187 -1.962 1.00 0.00 H new ATOM 810 N PHE A 55 5.253 1.008 -2.127 1.00 0.00 N ATOM 811 CA PHE A 55 5.865 -0.196 -1.570 1.00 0.00 C ATOM 812 C PHE A 55 6.050 0.169 -0.091 1.00 0.00 C ATOM 813 O PHE A 55 6.114 1.335 0.277 1.00 0.00 O ATOM 814 CB PHE A 55 7.190 -0.644 -2.229 1.00 0.00 C ATOM 815 CG PHE A 55 7.036 -1.356 -3.558 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.146 -0.924 -4.539 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.823 -2.472 -3.831 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.063 -1.571 -5.767 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.730 -3.133 -5.049 1.00 0.00 C ATOM 820 CZ PHE A 55 6.854 -2.679 -6.022 1.00 0.00 C ATOM 0 H PHE A 55 5.902 1.741 -2.413 1.00 0.00 H new ATOM 0 HA PHE A 55 5.235 -1.068 -1.746 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.820 0.233 -2.375 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.716 -1.304 -1.539 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.511 -0.073 -4.343 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.516 -2.829 -3.084 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.381 -1.209 -6.523 1.00 0.00 H new ATOM 0 HE2 PHE A 55 8.342 -4.003 -5.238 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.788 -3.186 -6.973 1.00 0.00 H new ATOM 830 N CYS A 56 6.004 -0.895 0.715 1.00 0.00 N ATOM 831 CA CYS A 56 5.958 -0.743 2.178 1.00 0.00 C ATOM 832 C CYS A 56 7.063 -1.654 2.724 1.00 0.00 C ATOM 833 O CYS A 56 7.383 -2.645 2.084 1.00 0.00 O ATOM 834 CB CYS A 56 4.569 -1.319 2.577 1.00 0.00 C ATOM 835 SG CYS A 56 3.810 -0.666 4.084 1.00 0.00 S ATOM 0 H CYS A 56 5.998 -1.861 0.388 1.00 0.00 H new ATOM 0 HA CYS A 56 6.092 0.276 2.542 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.881 -1.147 1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.670 -2.399 2.689 1.00 0.00 H new ATOM 840 N PRO A 57 7.663 -1.324 3.900 1.00 0.00 N ATOM 841 CA PRO A 57 8.849 -2.064 4.340 1.00 0.00 C ATOM 842 C PRO A 57 8.645 -3.584 4.513 1.00 0.00 C ATOM 843 O PRO A 57 7.870 -4.036 5.343 1.00 0.00 O ATOM 844 CB PRO A 57 9.228 -1.411 5.681 1.00 0.00 C ATOM 845 CG PRO A 57 7.978 -0.640 6.115 1.00 0.00 C ATOM 846 CD PRO A 57 7.291 -0.232 4.809 1.00 0.00 C ATOM 0 HA PRO A 57 9.625 -2.002 3.577 1.00 0.00 H new ATOM 0 HB2 PRO A 57 9.505 -2.162 6.421 1.00 0.00 H new ATOM 0 HB3 PRO A 57 10.083 -0.745 5.568 1.00 0.00 H new ATOM 0 HG2 PRO A 57 7.324 -1.261 6.728 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.240 0.233 6.712 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.210 -0.152 4.927 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.645 0.734 4.449 1.00 0.00 H new ATOM 854 N GLU A 58 9.445 -4.339 3.731 1.00 0.00 N ATOM 855 CA GLU A 58 9.455 -5.805 3.748 1.00 0.00 C ATOM 856 C GLU A 58 9.650 -6.412 5.157 1.00 0.00 C ATOM 857 O GLU A 58 9.389 -7.585 5.386 1.00 0.00 O ATOM 858 CB GLU A 58 10.551 -6.329 2.800 1.00 0.00 C ATOM 859 CG GLU A 58 10.168 -6.267 1.310 1.00 0.00 C ATOM 860 CD GLU A 58 9.926 -4.844 0.782 1.00 0.00 C ATOM 861 OE1 GLU A 58 10.674 -3.938 1.152 1.00 0.00 O ATOM 862 OE2 GLU A 58 8.993 -4.664 0.002 1.00 0.00 O ATOM 0 H GLU A 58 10.106 -3.938 3.066 1.00 0.00 H new ATOM 0 HA GLU A 58 8.468 -6.123 3.410 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.460 -5.749 2.956 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.782 -7.361 3.063 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.961 -6.731 0.723 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.267 -6.859 1.153 1.00 0.00 H new ATOM 869 N THR A 59 10.127 -5.553 6.073 1.00 0.00 N ATOM 870 CA THR A 59 10.389 -5.894 7.459 1.00 0.00 C ATOM 871 C THR A 59 9.194 -6.570 8.175 1.00 0.00 C ATOM 872 O THR A 59 9.394 -7.398 9.056 1.00 0.00 O ATOM 873 CB THR A 59 10.777 -4.571 8.144 1.00 0.00 C ATOM 874 OG1 THR A 59 11.477 -3.754 7.221 1.00 0.00 O ATOM 875 CG2 THR A 59 11.576 -4.770 9.441 1.00 0.00 C ATOM 0 H THR A 59 10.343 -4.581 5.853 1.00 0.00 H new ATOM 0 HA THR A 59 11.182 -6.639 7.513 1.00 0.00 H new ATOM 0 HB THR A 59 9.857 -4.073 8.448 1.00 0.00 H new ATOM 0 HG1 THR A 59 11.724 -2.910 7.653 1.00 0.00 H new ATOM 0 HG21 THR A 59 11.817 -3.799 9.872 1.00 0.00 H new ATOM 0 HG22 THR A 59 10.981 -5.345 10.151 1.00 0.00 H new ATOM 0 HG23 THR A 59 12.498 -5.308 9.221 1.00 0.00 H new ATOM 883 N ALA A 60 7.968 -6.170 7.774 1.00 0.00 N ATOM 884 CA ALA A 60 6.767 -6.737 8.383 1.00 0.00 C ATOM 885 C ALA A 60 5.554 -6.376 7.509 1.00 0.00 C ATOM 886 O ALA A 60 5.612 -5.362 6.822 1.00 0.00 O ATOM 887 CB ALA A 60 6.571 -6.183 9.802 1.00 0.00 C ATOM 888 OXT ALA A 60 4.565 -7.107 7.497 1.00 0.00 O ATOM 0 H ALA A 60 7.795 -5.474 7.049 1.00 0.00 H new ATOM 0 HA ALA A 60 6.871 -7.820 8.450 1.00 0.00 H new ATOM 0 HB1 ALA A 60 5.672 -6.616 10.241 1.00 0.00 H new ATOM 0 HB2 ALA A 60 7.434 -6.441 10.416 1.00 0.00 H new ATOM 0 HB3 ALA A 60 6.467 -5.099 9.758 1.00 0.00 H new TER 894 ALA A 60