USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 221 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 33 HIS : no HD1:sc= 0 X(o=-0.0023,f=-0.0023) USER MOD Set 1.2: A 35 THR OG1 : rot 180:sc=-0.00235 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.243 X(o=-0.24,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 31 LYS NZ :NH3+ 149:sc= 0.178 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 16 N GLY A 2 -8.624 -0.273 1.625 1.00 0.00 N ATOM 17 CA GLY A 2 -7.191 -0.560 1.797 1.00 0.00 C ATOM 18 C GLY A 2 -6.871 -1.237 3.138 1.00 0.00 C ATOM 19 O GLY A 2 -7.659 -2.045 3.639 1.00 0.00 O ATOM 0 HA2 GLY A 2 -6.854 -1.202 0.983 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.628 0.371 1.723 1.00 0.00 H new ATOM 23 N ILE A 3 -5.706 -0.909 3.710 1.00 0.00 N ATOM 24 CA ILE A 3 -5.182 -1.455 4.978 1.00 0.00 C ATOM 25 C ILE A 3 -4.732 -0.324 5.927 1.00 0.00 C ATOM 26 O ILE A 3 -4.832 0.856 5.589 1.00 0.00 O ATOM 27 CB ILE A 3 -4.061 -2.499 4.701 1.00 0.00 C ATOM 28 CG1 ILE A 3 -2.776 -1.847 4.123 1.00 0.00 C ATOM 29 CG2 ILE A 3 -4.591 -3.645 3.806 1.00 0.00 C ATOM 30 CD1 ILE A 3 -1.672 -2.860 3.777 1.00 0.00 C ATOM 0 H ILE A 3 -5.073 -0.229 3.289 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.985 -1.983 5.493 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.770 -2.933 5.658 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.036 -1.285 3.226 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.386 -1.130 4.846 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.792 -4.364 3.624 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.421 -4.144 4.307 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -4.934 -3.236 2.856 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.806 -2.332 3.379 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.383 -3.405 4.676 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.043 -3.562 3.031 1.00 0.00 H new ATOM 41 N ASN A 4 -4.227 -0.677 7.119 1.00 0.00 N ATOM 42 CA ASN A 4 -3.776 0.269 8.145 1.00 0.00 C ATOM 43 C ASN A 4 -2.355 -0.078 8.634 1.00 0.00 C ATOM 44 O ASN A 4 -2.170 -0.722 9.669 1.00 0.00 O ATOM 45 CB ASN A 4 -4.833 0.344 9.265 1.00 0.00 C ATOM 46 CG ASN A 4 -4.519 1.470 10.240 1.00 0.00 C ATOM 47 OD1 ASN A 4 -4.677 2.647 9.931 1.00 0.00 O ATOM 48 ND2 ASN A 4 -4.064 1.171 11.433 1.00 0.00 N ATOM 0 H ASN A 4 -4.119 -1.651 7.400 1.00 0.00 H new ATOM 0 HA ASN A 4 -3.688 1.271 7.725 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -5.819 0.501 8.829 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.869 -0.605 9.800 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.844 1.914 12.096 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.930 0.195 11.698 1.00 0.00 H new ATOM 54 N VAL A 5 -1.357 0.330 7.836 1.00 0.00 N ATOM 55 CA VAL A 5 0.080 0.052 8.033 1.00 0.00 C ATOM 56 C VAL A 5 0.871 1.334 7.730 1.00 0.00 C ATOM 57 O VAL A 5 0.486 2.084 6.833 1.00 0.00 O ATOM 58 CB VAL A 5 0.553 -1.098 7.113 1.00 0.00 C ATOM 59 CG1 VAL A 5 1.973 -1.575 7.468 1.00 0.00 C ATOM 60 CG2 VAL A 5 -0.352 -2.343 7.175 1.00 0.00 C ATOM 0 H VAL A 5 -1.533 0.886 6.999 1.00 0.00 H new ATOM 0 HA VAL A 5 0.250 -0.259 9.064 1.00 0.00 H new ATOM 0 HB VAL A 5 0.519 -0.665 6.113 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.264 -2.383 6.797 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.672 -0.746 7.362 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.989 -1.934 8.497 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.038 -3.110 6.506 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.373 -2.727 8.195 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -1.363 -2.074 6.868 1.00 0.00 H new ATOM 70 N LYS A 6 1.964 1.617 8.456 1.00 0.00 N ATOM 71 CA LYS A 6 2.842 2.784 8.208 1.00 0.00 C ATOM 72 C LYS A 6 3.737 2.591 6.966 1.00 0.00 C ATOM 73 O LYS A 6 3.896 1.465 6.478 1.00 0.00 O ATOM 74 CB LYS A 6 3.650 3.076 9.494 1.00 0.00 C ATOM 75 CG LYS A 6 3.591 4.569 9.871 1.00 0.00 C ATOM 76 CD LYS A 6 4.085 4.846 11.306 1.00 0.00 C ATOM 77 CE LYS A 6 5.469 5.513 11.345 1.00 0.00 C ATOM 78 NZ LYS A 6 5.910 5.757 12.748 1.00 0.00 N ATOM 0 H LYS A 6 2.271 1.041 9.240 1.00 0.00 H new ATOM 0 HA LYS A 6 2.229 3.655 7.975 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.258 2.476 10.315 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.688 2.777 9.349 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.196 5.140 9.167 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.565 4.924 9.770 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.365 5.486 11.815 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.124 3.907 11.859 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.196 4.879 10.838 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.436 6.457 10.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.847 6.208 12.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.227 6.382 13.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.964 4.852 13.257 1.00 0.00 H new ATOM 88 N CYS A 7 4.329 3.679 6.461 1.00 0.00 N ATOM 89 CA CYS A 7 5.212 3.680 5.280 1.00 0.00 C ATOM 90 C CYS A 7 6.255 4.819 5.315 1.00 0.00 C ATOM 91 O CYS A 7 6.047 5.855 5.960 1.00 0.00 O ATOM 92 CB CYS A 7 4.345 3.726 3.999 1.00 0.00 C ATOM 93 SG CYS A 7 3.028 4.984 3.934 1.00 0.00 S ATOM 0 H CYS A 7 4.207 4.606 6.868 1.00 0.00 H new ATOM 0 HA CYS A 7 5.794 2.758 5.285 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.007 3.885 3.148 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.885 2.747 3.867 1.00 0.00 H new ATOM 97 N LYS A 8 7.381 4.618 4.601 1.00 0.00 N ATOM 98 CA LYS A 8 8.537 5.549 4.560 1.00 0.00 C ATOM 99 C LYS A 8 8.735 6.251 3.201 1.00 0.00 C ATOM 100 O LYS A 8 9.275 7.359 3.160 1.00 0.00 O ATOM 101 CB LYS A 8 9.815 4.791 4.987 1.00 0.00 C ATOM 102 CG LYS A 8 10.948 5.725 5.462 1.00 0.00 C ATOM 103 CD LYS A 8 12.345 5.148 5.161 1.00 0.00 C ATOM 104 CE LYS A 8 13.440 6.200 5.432 1.00 0.00 C ATOM 105 NZ LYS A 8 14.337 5.827 6.565 1.00 0.00 N ATOM 0 H LYS A 8 7.519 3.789 4.024 1.00 0.00 H new ATOM 0 HA LYS A 8 8.322 6.354 5.262 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.566 4.096 5.789 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.173 4.194 4.148 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.845 6.695 4.975 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.851 5.895 6.534 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.520 4.266 5.778 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.394 4.825 4.121 1.00 0.00 H new ATOM 0 HE2 LYS A 8 14.038 6.335 4.531 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.970 7.159 5.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.052 6.570 6.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.775 5.725 7.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.810 4.926 6.351 1.00 0.00 H new ATOM 115 N HIS A 9 8.266 5.640 2.102 1.00 0.00 N ATOM 116 CA HIS A 9 8.363 6.190 0.738 1.00 0.00 C ATOM 117 C HIS A 9 7.102 5.905 -0.095 1.00 0.00 C ATOM 118 O HIS A 9 6.264 6.792 -0.253 1.00 0.00 O ATOM 119 CB HIS A 9 9.641 5.652 0.048 1.00 0.00 C ATOM 120 CG HIS A 9 10.884 6.423 0.400 1.00 0.00 C ATOM 121 ND1 HIS A 9 11.205 7.690 -0.032 1.00 0.00 N ATOM 122 CD2 HIS A 9 11.941 5.968 1.157 1.00 0.00 C ATOM 123 CE1 HIS A 9 12.415 8.011 0.457 1.00 0.00 C ATOM 124 NE2 HIS A 9 12.913 6.985 1.193 1.00 0.00 N ATOM 0 H HIS A 9 7.800 4.733 2.135 1.00 0.00 H new ATOM 0 HA HIS A 9 8.436 7.275 0.812 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.781 4.607 0.325 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.500 5.680 -1.032 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.011 5.003 1.637 1.00 0.00 H new ATOM 0 HE1 HIS A 9 12.919 8.951 0.288 1.00 0.00 H new ATOM 0 HE2 HIS A 9 13.811 6.957 1.675 1.00 0.00 H new ATOM 132 N SER A 10 6.948 4.672 -0.602 1.00 0.00 N ATOM 133 CA SER A 10 5.840 4.221 -1.474 1.00 0.00 C ATOM 134 C SER A 10 5.979 2.746 -1.861 1.00 0.00 C ATOM 135 O SER A 10 5.079 1.944 -1.608 1.00 0.00 O ATOM 136 CB SER A 10 5.760 5.068 -2.767 1.00 0.00 C ATOM 137 OG SER A 10 7.027 5.126 -3.420 1.00 0.00 O ATOM 0 H SER A 10 7.618 3.927 -0.410 1.00 0.00 H new ATOM 0 HA SER A 10 4.926 4.350 -0.895 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.019 4.639 -3.441 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.425 6.077 -2.525 1.00 0.00 H new ATOM 0 HG SER A 10 6.951 5.665 -4.235 1.00 0.00 H new ATOM 142 N ARG A 11 7.145 2.350 -2.386 1.00 0.00 N ATOM 143 CA ARG A 11 7.474 0.961 -2.778 1.00 0.00 C ATOM 144 C ARG A 11 7.392 -0.034 -1.613 1.00 0.00 C ATOM 145 O ARG A 11 7.009 -1.189 -1.813 1.00 0.00 O ATOM 146 CB ARG A 11 8.863 0.922 -3.450 1.00 0.00 C ATOM 147 CG ARG A 11 8.942 1.822 -4.700 1.00 0.00 C ATOM 148 CD ARG A 11 10.343 1.848 -5.320 1.00 0.00 C ATOM 149 NE ARG A 11 10.661 0.609 -6.061 1.00 0.00 N ATOM 150 CZ ARG A 11 11.830 0.292 -6.591 1.00 0.00 C ATOM 151 NH1 ARG A 11 12.892 1.029 -6.422 1.00 0.00 N ATOM 152 NH2 ARG A 11 11.961 -0.781 -7.315 1.00 0.00 N ATOM 0 H ARG A 11 7.912 3.000 -2.557 1.00 0.00 H new ATOM 0 HA ARG A 11 6.716 0.640 -3.493 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.619 1.237 -2.731 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.098 -0.105 -3.730 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.227 1.469 -5.443 1.00 0.00 H new ATOM 0 HG3 ARG A 11 8.649 2.837 -4.432 1.00 0.00 H new ATOM 0 HD2 ARG A 11 10.422 2.701 -5.995 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.082 1.995 -4.532 1.00 0.00 H new ATOM 0 HE ARG A 11 9.905 -0.067 -6.174 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.838 1.882 -5.865 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.777 0.753 -6.846 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.157 -1.387 -7.479 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.868 -1.016 -7.719 1.00 0.00 H new ATOM 163 N GLN A 12 7.658 0.428 -0.386 1.00 0.00 N ATOM 164 CA GLN A 12 7.504 -0.364 0.847 1.00 0.00 C ATOM 165 C GLN A 12 6.032 -0.725 1.167 1.00 0.00 C ATOM 166 O GLN A 12 5.807 -1.661 1.930 1.00 0.00 O ATOM 167 CB GLN A 12 8.139 0.339 2.061 1.00 0.00 C ATOM 168 CG GLN A 12 9.497 1.030 1.765 1.00 0.00 C ATOM 169 CD GLN A 12 10.340 1.363 3.006 1.00 0.00 C ATOM 170 OE1 GLN A 12 11.523 1.660 2.912 1.00 0.00 O ATOM 171 NE2 GLN A 12 9.798 1.361 4.210 1.00 0.00 N ATOM 0 H GLN A 12 7.992 1.377 -0.215 1.00 0.00 H new ATOM 0 HA GLN A 12 8.035 -1.296 0.653 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.441 1.085 2.439 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.284 -0.394 2.855 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.081 0.384 1.110 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.306 1.952 1.216 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.814 1.118 4.326 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.363 1.602 5.024 1.00 0.00 H new ATOM 178 N CYS A 13 5.033 -0.013 0.614 1.00 0.00 N ATOM 179 CA CYS A 13 3.600 -0.309 0.769 1.00 0.00 C ATOM 180 C CYS A 13 3.104 -1.355 -0.255 1.00 0.00 C ATOM 181 O CYS A 13 2.163 -2.092 0.042 1.00 0.00 O ATOM 182 CB CYS A 13 2.832 1.024 0.672 1.00 0.00 C ATOM 183 SG CYS A 13 1.028 0.976 0.631 1.00 0.00 S ATOM 0 H CYS A 13 5.207 0.806 0.031 1.00 0.00 H new ATOM 0 HA CYS A 13 3.419 -0.765 1.742 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.128 1.640 1.521 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.171 1.537 -0.228 1.00 0.00 H new ATOM 187 N LEU A 14 3.748 -1.521 -1.423 1.00 0.00 N ATOM 188 CA LEU A 14 3.402 -2.602 -2.362 1.00 0.00 C ATOM 189 C LEU A 14 3.550 -4.004 -1.747 1.00 0.00 C ATOM 190 O LEU A 14 2.696 -4.856 -1.994 1.00 0.00 O ATOM 191 CB LEU A 14 4.222 -2.477 -3.664 1.00 0.00 C ATOM 192 CG LEU A 14 3.605 -1.541 -4.719 1.00 0.00 C ATOM 193 CD1 LEU A 14 4.600 -1.323 -5.864 1.00 0.00 C ATOM 194 CD2 LEU A 14 2.324 -2.133 -5.336 1.00 0.00 C ATOM 0 H LEU A 14 4.510 -0.921 -1.739 1.00 0.00 H new ATOM 0 HA LEU A 14 2.345 -2.483 -2.600 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.221 -2.117 -3.416 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.340 -3.469 -4.101 1.00 0.00 H new ATOM 0 HG LEU A 14 3.365 -0.607 -4.211 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.159 -0.660 -6.608 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.512 -0.873 -5.472 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.838 -2.281 -6.327 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.922 -1.440 -6.075 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.557 -3.082 -5.818 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.585 -2.296 -4.552 1.00 0.00 H new ATOM 205 N LYS A 15 4.576 -4.242 -0.912 1.00 0.00 N ATOM 206 CA LYS A 15 4.762 -5.505 -0.167 1.00 0.00 C ATOM 207 C LYS A 15 3.506 -5.904 0.638 1.00 0.00 C ATOM 208 O LYS A 15 2.899 -6.921 0.284 1.00 0.00 O ATOM 209 CB LYS A 15 6.027 -5.458 0.716 1.00 0.00 C ATOM 210 CG LYS A 15 7.216 -6.254 0.178 1.00 0.00 C ATOM 211 CD LYS A 15 7.841 -5.664 -1.099 1.00 0.00 C ATOM 212 CE LYS A 15 9.196 -6.315 -1.423 1.00 0.00 C ATOM 213 NZ LYS A 15 9.078 -7.758 -1.783 1.00 0.00 N ATOM 0 H LYS A 15 5.309 -3.557 -0.731 1.00 0.00 H new ATOM 0 HA LYS A 15 4.912 -6.291 -0.907 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.330 -4.418 0.837 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.775 -5.834 1.707 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.982 -6.310 0.952 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.893 -7.275 -0.026 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.159 -5.807 -1.937 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.974 -4.589 -0.976 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.663 -5.777 -2.248 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.857 -6.214 -0.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.022 -8.142 -1.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.659 -8.281 -0.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.471 -7.858 -2.622 1.00 0.00 H new ATOM 223 N PRO A 16 3.046 -5.130 1.654 1.00 0.00 N ATOM 224 CA PRO A 16 1.858 -5.485 2.432 1.00 0.00 C ATOM 225 C PRO A 16 0.562 -5.429 1.611 1.00 0.00 C ATOM 226 O PRO A 16 -0.270 -6.318 1.788 1.00 0.00 O ATOM 227 CB PRO A 16 1.838 -4.542 3.643 1.00 0.00 C ATOM 228 CG PRO A 16 2.645 -3.321 3.176 1.00 0.00 C ATOM 229 CD PRO A 16 3.670 -3.948 2.234 1.00 0.00 C ATOM 0 HA PRO A 16 1.911 -6.525 2.755 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.820 -4.266 3.918 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.289 -5.008 4.519 1.00 0.00 H new ATOM 0 HG2 PRO A 16 2.018 -2.590 2.666 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.121 -2.805 4.010 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.960 -3.243 1.455 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.578 -4.217 2.775 1.00 0.00 H new ATOM 234 N CYS A 17 0.388 -4.484 0.671 1.00 0.00 N ATOM 235 CA CYS A 17 -0.800 -4.452 -0.199 1.00 0.00 C ATOM 236 C CYS A 17 -0.982 -5.734 -1.021 1.00 0.00 C ATOM 237 O CYS A 17 -2.062 -6.333 -1.019 1.00 0.00 O ATOM 238 CB CYS A 17 -0.745 -3.260 -1.166 1.00 0.00 C ATOM 239 SG CYS A 17 -1.049 -1.643 -0.436 1.00 0.00 S ATOM 0 H CYS A 17 1.055 -3.733 0.494 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.650 -4.356 0.476 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.237 -3.245 -1.639 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.477 -3.424 -1.957 1.00 0.00 H new ATOM 243 N LYS A 18 0.069 -6.168 -1.730 1.00 0.00 N ATOM 244 CA LYS A 18 0.015 -7.337 -2.618 1.00 0.00 C ATOM 245 C LYS A 18 -0.090 -8.651 -1.838 1.00 0.00 C ATOM 246 O LYS A 18 -0.818 -9.551 -2.259 1.00 0.00 O ATOM 247 CB LYS A 18 1.223 -7.288 -3.571 1.00 0.00 C ATOM 248 CG LYS A 18 1.007 -8.178 -4.809 1.00 0.00 C ATOM 249 CD LYS A 18 2.116 -7.923 -5.849 1.00 0.00 C ATOM 250 CE LYS A 18 1.976 -8.795 -7.111 1.00 0.00 C ATOM 251 NZ LYS A 18 0.753 -8.469 -7.906 1.00 0.00 N ATOM 0 H LYS A 18 0.983 -5.717 -1.704 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.895 -7.300 -3.216 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.395 -6.259 -3.888 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.118 -7.613 -3.041 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.008 -9.228 -4.516 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.031 -7.971 -5.249 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.100 -6.872 -6.138 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.086 -8.113 -5.390 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.858 -8.663 -7.738 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.946 -9.845 -6.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.709 -9.085 -8.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.093 -8.620 -7.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.791 -7.475 -8.209 1.00 0.00 H new ATOM 261 N ASP A 19 0.550 -8.733 -0.666 1.00 0.00 N ATOM 262 CA ASP A 19 0.416 -9.878 0.249 1.00 0.00 C ATOM 263 C ASP A 19 -0.982 -9.960 0.908 1.00 0.00 C ATOM 264 O ASP A 19 -1.524 -11.059 1.061 1.00 0.00 O ATOM 265 CB ASP A 19 1.537 -9.828 1.301 1.00 0.00 C ATOM 266 CG ASP A 19 1.833 -11.216 1.901 1.00 0.00 C ATOM 267 OD1 ASP A 19 1.201 -11.586 2.938 1.00 0.00 O ATOM 268 OD2 ASP A 19 2.728 -11.920 1.311 1.00 0.00 O ATOM 0 H ASP A 19 1.178 -8.006 -0.322 1.00 0.00 H new ATOM 0 HA ASP A 19 0.516 -10.790 -0.339 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.444 -9.430 0.845 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.254 -9.142 2.099 1.00 0.00 H new ATOM 272 N ALA A 20 -1.604 -8.813 1.233 1.00 0.00 N ATOM 273 CA ALA A 20 -2.983 -8.720 1.741 1.00 0.00 C ATOM 274 C ALA A 20 -4.071 -9.135 0.715 1.00 0.00 C ATOM 275 O ALA A 20 -5.216 -9.389 1.104 1.00 0.00 O ATOM 276 CB ALA A 20 -3.230 -7.286 2.238 1.00 0.00 C ATOM 0 H ALA A 20 -1.150 -7.903 1.147 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.072 -9.438 2.556 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.248 -7.203 2.617 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.525 -7.051 3.036 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.092 -6.586 1.414 1.00 0.00 H new ATOM 282 N GLY A 21 -3.743 -9.195 -0.585 1.00 0.00 N ATOM 283 CA GLY A 21 -4.634 -9.627 -1.672 1.00 0.00 C ATOM 284 C GLY A 21 -5.166 -8.485 -2.555 1.00 0.00 C ATOM 285 O GLY A 21 -5.871 -8.749 -3.534 1.00 0.00 O ATOM 0 H GLY A 21 -2.816 -8.934 -0.920 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.099 -10.337 -2.302 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.481 -10.160 -1.240 1.00 0.00 H new ATOM 289 N MET A 22 -4.867 -7.217 -2.231 1.00 0.00 N ATOM 290 CA MET A 22 -5.098 -6.047 -3.099 1.00 0.00 C ATOM 291 C MET A 22 -4.062 -5.994 -4.249 1.00 0.00 C ATOM 292 O MET A 22 -3.141 -6.817 -4.310 1.00 0.00 O ATOM 293 CB MET A 22 -5.093 -4.759 -2.240 1.00 0.00 C ATOM 294 CG MET A 22 -6.401 -4.532 -1.465 1.00 0.00 C ATOM 295 SD MET A 22 -6.750 -5.648 -0.071 1.00 0.00 S ATOM 296 CE MET A 22 -8.155 -6.570 -0.759 1.00 0.00 C ATOM 0 H MET A 22 -4.447 -6.969 -1.335 1.00 0.00 H new ATOM 0 HA MET A 22 -6.076 -6.133 -3.572 1.00 0.00 H new ATOM 0 HB2 MET A 22 -4.265 -4.807 -1.533 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.910 -3.901 -2.887 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.395 -3.510 -1.086 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.228 -4.605 -2.171 1.00 0.00 H new ATOM 0 HE1 MET A 22 -8.500 -7.304 -0.031 1.00 0.00 H new ATOM 0 HE2 MET A 22 -8.966 -5.879 -0.989 1.00 0.00 H new ATOM 0 HE3 MET A 22 -7.844 -7.081 -1.670 1.00 0.00 H new ATOM 304 N ARG A 23 -4.205 -5.031 -5.173 1.00 0.00 N ATOM 305 CA ARG A 23 -3.376 -4.945 -6.389 1.00 0.00 C ATOM 306 C ARG A 23 -2.599 -3.632 -6.484 1.00 0.00 C ATOM 307 O ARG A 23 -1.380 -3.668 -6.669 1.00 0.00 O ATOM 308 CB ARG A 23 -4.284 -5.227 -7.599 1.00 0.00 C ATOM 309 CG ARG A 23 -3.565 -5.023 -8.956 1.00 0.00 C ATOM 310 CD ARG A 23 -4.260 -5.801 -10.089 1.00 0.00 C ATOM 311 NE ARG A 23 -4.305 -5.031 -11.347 1.00 0.00 N ATOM 312 CZ ARG A 23 -4.391 -5.519 -12.572 1.00 0.00 C ATOM 313 NH1 ARG A 23 -4.359 -6.799 -12.811 1.00 0.00 N ATOM 314 NH2 ARG A 23 -4.494 -4.720 -13.592 1.00 0.00 N ATOM 0 H ARG A 23 -4.900 -4.288 -5.099 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.589 -5.699 -6.360 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.652 -6.251 -7.539 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.155 -4.573 -7.553 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.545 -3.961 -9.202 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.529 -5.350 -8.872 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.734 -6.740 -10.258 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.275 -6.055 -9.784 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.266 -4.015 -11.262 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.265 -7.460 -12.040 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.428 -7.141 -13.770 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.509 -3.710 -13.449 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.560 -5.103 -14.535 1.00 0.00 H new ATOM 325 N PHE A 24 -3.260 -2.488 -6.315 1.00 0.00 N ATOM 326 CA PHE A 24 -2.583 -1.197 -6.136 1.00 0.00 C ATOM 327 C PHE A 24 -1.911 -1.114 -4.755 1.00 0.00 C ATOM 328 O PHE A 24 -2.373 -1.737 -3.795 1.00 0.00 O ATOM 329 CB PHE A 24 -3.612 -0.061 -6.320 1.00 0.00 C ATOM 330 CG PHE A 24 -3.753 0.463 -7.739 1.00 0.00 C ATOM 331 CD1 PHE A 24 -4.081 -0.407 -8.807 1.00 0.00 C ATOM 332 CD2 PHE A 24 -3.568 1.838 -8.002 1.00 0.00 C ATOM 333 CE1 PHE A 24 -4.205 0.092 -10.119 1.00 0.00 C ATOM 334 CE2 PHE A 24 -3.700 2.340 -9.316 1.00 0.00 C ATOM 335 CZ PHE A 24 -4.016 1.467 -10.374 1.00 0.00 C ATOM 0 H PHE A 24 -4.278 -2.426 -6.298 1.00 0.00 H new ATOM 0 HA PHE A 24 -1.797 -1.095 -6.884 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.586 -0.417 -5.983 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.333 0.768 -5.670 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.237 -1.458 -8.615 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.324 2.511 -7.193 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -4.445 -0.579 -10.931 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.558 3.393 -9.509 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.114 1.849 -11.379 1.00 0.00 H new ATOM 344 N GLY A 25 -0.860 -0.291 -4.653 1.00 0.00 N ATOM 345 CA GLY A 25 -0.196 0.013 -3.385 1.00 0.00 C ATOM 346 C GLY A 25 0.651 1.283 -3.455 1.00 0.00 C ATOM 347 O GLY A 25 1.547 1.370 -4.294 1.00 0.00 O ATOM 0 H GLY A 25 -0.446 0.184 -5.455 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.947 0.124 -2.603 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.438 -0.827 -3.101 1.00 0.00 H new ATOM 351 N LYS A 26 0.378 2.269 -2.589 1.00 0.00 N ATOM 352 CA LYS A 26 1.139 3.531 -2.476 1.00 0.00 C ATOM 353 C LYS A 26 1.000 4.155 -1.080 1.00 0.00 C ATOM 354 O LYS A 26 -0.022 3.986 -0.416 1.00 0.00 O ATOM 355 CB LYS A 26 0.664 4.508 -3.578 1.00 0.00 C ATOM 356 CG LYS A 26 1.758 5.514 -3.992 1.00 0.00 C ATOM 357 CD LYS A 26 1.420 6.242 -5.307 1.00 0.00 C ATOM 358 CE LYS A 26 0.310 7.297 -5.133 1.00 0.00 C ATOM 359 NZ LYS A 26 -0.153 7.799 -6.467 1.00 0.00 N ATOM 0 H LYS A 26 -0.397 2.214 -1.929 1.00 0.00 H new ATOM 0 HA LYS A 26 2.199 3.317 -2.616 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.350 3.938 -4.453 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.210 5.054 -3.222 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.892 6.248 -3.198 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.707 4.989 -4.104 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.318 6.725 -5.691 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.107 5.511 -6.053 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.530 6.863 -4.590 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.682 8.129 -4.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.901 8.509 -6.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.647 8.231 -6.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.527 7.006 -7.026 1.00 0.00 H new ATOM 369 N CYS A 27 2.021 4.885 -0.630 1.00 0.00 N ATOM 370 CA CYS A 27 1.978 5.661 0.614 1.00 0.00 C ATOM 371 C CYS A 27 1.167 6.956 0.384 1.00 0.00 C ATOM 372 O CYS A 27 1.487 7.738 -0.527 1.00 0.00 O ATOM 373 CB CYS A 27 3.430 5.935 1.051 1.00 0.00 C ATOM 374 SG CYS A 27 3.710 6.505 2.757 1.00 0.00 S ATOM 0 H CYS A 27 2.911 4.956 -1.123 1.00 0.00 H new ATOM 0 HA CYS A 27 1.477 5.115 1.414 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.002 5.019 0.906 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.848 6.682 0.376 1.00 0.00 H new ATOM 378 N THR A 28 0.117 7.179 1.192 1.00 0.00 N ATOM 379 CA THR A 28 -0.755 8.370 1.141 1.00 0.00 C ATOM 380 C THR A 28 -1.223 8.733 2.549 1.00 0.00 C ATOM 381 O THR A 28 -1.415 7.852 3.387 1.00 0.00 O ATOM 382 CB THR A 28 -1.963 8.134 0.215 1.00 0.00 C ATOM 383 OG1 THR A 28 -2.476 9.382 -0.194 1.00 0.00 O ATOM 384 CG2 THR A 28 -3.132 7.351 0.843 1.00 0.00 C ATOM 0 H THR A 28 -0.158 6.519 1.919 1.00 0.00 H new ATOM 0 HA THR A 28 -0.179 9.201 0.732 1.00 0.00 H new ATOM 0 HB THR A 28 -1.577 7.529 -0.605 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.245 9.242 -0.786 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.931 7.239 0.110 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.785 6.366 1.154 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.509 7.893 1.710 1.00 0.00 H new ATOM 392 N ASN A 29 -1.420 10.019 2.852 1.00 0.00 N ATOM 393 CA ASN A 29 -1.809 10.493 4.191 1.00 0.00 C ATOM 394 C ASN A 29 -0.941 9.908 5.348 1.00 0.00 C ATOM 395 O ASN A 29 -1.439 9.569 6.428 1.00 0.00 O ATOM 396 CB ASN A 29 -3.332 10.257 4.331 1.00 0.00 C ATOM 397 CG ASN A 29 -4.011 11.077 5.418 1.00 0.00 C ATOM 398 OD1 ASN A 29 -3.441 11.964 6.039 1.00 0.00 O ATOM 399 ND2 ASN A 29 -5.281 10.821 5.657 1.00 0.00 N ATOM 0 H ASN A 29 -1.314 10.771 2.171 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.604 11.559 4.288 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.809 10.481 3.377 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.504 9.200 4.533 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.787 11.362 6.358 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.758 10.082 5.141 1.00 0.00 H new ATOM 405 N GLY A 30 0.359 9.696 5.075 1.00 0.00 N ATOM 406 CA GLY A 30 1.345 9.079 5.983 1.00 0.00 C ATOM 407 C GLY A 30 1.137 7.577 6.276 1.00 0.00 C ATOM 408 O GLY A 30 1.622 7.078 7.299 1.00 0.00 O ATOM 0 H GLY A 30 0.769 9.960 4.179 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.339 9.213 5.556 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.329 9.621 6.929 1.00 0.00 H new ATOM 412 N LYS A 31 0.377 6.861 5.428 1.00 0.00 N ATOM 413 CA LYS A 31 -0.085 5.472 5.641 1.00 0.00 C ATOM 414 C LYS A 31 -0.180 4.686 4.329 1.00 0.00 C ATOM 415 O LYS A 31 -0.285 5.250 3.241 1.00 0.00 O ATOM 416 CB LYS A 31 -1.449 5.536 6.360 1.00 0.00 C ATOM 417 CG LYS A 31 -1.473 4.758 7.688 1.00 0.00 C ATOM 418 CD LYS A 31 -2.390 5.415 8.726 1.00 0.00 C ATOM 419 CE LYS A 31 -1.746 6.695 9.301 1.00 0.00 C ATOM 420 NZ LYS A 31 -2.493 7.941 8.957 1.00 0.00 N ATOM 0 H LYS A 31 0.054 7.246 4.541 1.00 0.00 H new ATOM 0 HA LYS A 31 0.641 4.936 6.253 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.702 6.579 6.553 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.219 5.138 5.700 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.808 3.737 7.503 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.461 4.694 8.088 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.348 5.660 8.267 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.594 4.712 9.533 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.683 6.606 10.386 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.725 6.778 8.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -2.379 8.637 9.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.119 8.336 8.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.502 7.719 8.839 1.00 0.00 H new ATOM 430 N CYS A 32 -0.089 3.363 4.411 1.00 0.00 N ATOM 431 CA CYS A 32 -0.166 2.493 3.247 1.00 0.00 C ATOM 432 C CYS A 32 -1.622 2.392 2.743 1.00 0.00 C ATOM 433 O CYS A 32 -2.521 2.002 3.493 1.00 0.00 O ATOM 434 CB CYS A 32 0.428 1.134 3.634 1.00 0.00 C ATOM 435 SG CYS A 32 0.495 -0.072 2.287 1.00 0.00 S ATOM 0 H CYS A 32 0.041 2.864 5.291 1.00 0.00 H new ATOM 0 HA CYS A 32 0.410 2.899 2.415 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.437 1.289 4.015 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.160 0.715 4.450 1.00 0.00 H new ATOM 439 N HIS A 33 -1.838 2.724 1.462 1.00 0.00 N ATOM 440 CA HIS A 33 -3.122 2.640 0.769 1.00 0.00 C ATOM 441 C HIS A 33 -3.024 1.586 -0.333 1.00 0.00 C ATOM 442 O HIS A 33 -2.071 1.551 -1.105 1.00 0.00 O ATOM 443 CB HIS A 33 -3.497 4.028 0.209 1.00 0.00 C ATOM 444 CG HIS A 33 -4.199 4.036 -1.127 1.00 0.00 C ATOM 445 ND1 HIS A 33 -5.478 3.614 -1.416 1.00 0.00 N ATOM 446 CD2 HIS A 33 -3.626 4.438 -2.309 1.00 0.00 C ATOM 447 CE1 HIS A 33 -5.675 3.755 -2.739 1.00 0.00 C ATOM 448 NE2 HIS A 33 -4.572 4.264 -3.333 1.00 0.00 N ATOM 0 H HIS A 33 -1.091 3.071 0.861 1.00 0.00 H new ATOM 0 HA HIS A 33 -3.912 2.338 1.457 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.136 4.530 0.936 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.586 4.621 0.122 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.623 4.821 -2.430 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.588 3.497 -3.255 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.451 4.478 -4.323 1.00 0.00 H new ATOM 456 N CYS A 34 -4.084 0.777 -0.418 1.00 0.00 N ATOM 457 CA CYS A 34 -4.272 -0.249 -1.430 1.00 0.00 C ATOM 458 C CYS A 34 -5.713 -0.156 -1.985 1.00 0.00 C ATOM 459 O CYS A 34 -6.595 0.401 -1.334 1.00 0.00 O ATOM 460 CB CYS A 34 -4.059 -1.643 -0.810 1.00 0.00 C ATOM 461 SG CYS A 34 -2.828 -1.853 0.495 1.00 0.00 S ATOM 0 H CYS A 34 -4.859 0.826 0.243 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.551 -0.098 -2.234 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.018 -1.974 -0.412 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.798 -2.325 -1.619 1.00 0.00 H new ATOM 465 N THR A 35 -5.960 -0.770 -3.140 1.00 0.00 N ATOM 466 CA THR A 35 -7.295 -0.850 -3.781 1.00 0.00 C ATOM 467 C THR A 35 -7.429 -2.151 -4.610 1.00 0.00 C ATOM 468 O THR A 35 -6.413 -2.733 -5.027 1.00 0.00 O ATOM 469 CB THR A 35 -7.596 0.372 -4.692 1.00 0.00 C ATOM 470 OG1 THR A 35 -6.439 1.086 -5.078 1.00 0.00 O ATOM 471 CG2 THR A 35 -8.482 1.407 -3.989 1.00 0.00 C ATOM 0 H THR A 35 -5.231 -1.239 -3.677 1.00 0.00 H new ATOM 0 HA THR A 35 -8.024 -0.850 -2.970 1.00 0.00 H new ATOM 0 HB THR A 35 -8.085 -0.071 -5.560 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.695 1.840 -5.650 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.667 2.244 -4.662 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.431 0.946 -3.713 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.979 1.767 -3.092 1.00 0.00 H new ATOM 479 N PRO A 36 -8.678 -2.622 -4.815 1.00 0.00 N ATOM 480 CA PRO A 36 -8.949 -3.793 -5.661 1.00 0.00 C ATOM 481 C PRO A 36 -8.739 -3.447 -7.143 1.00 0.00 C ATOM 482 O PRO A 36 -9.004 -2.302 -7.549 1.00 0.00 O ATOM 483 CB PRO A 36 -10.400 -4.191 -5.348 1.00 0.00 C ATOM 484 CG PRO A 36 -11.075 -2.857 -4.963 1.00 0.00 C ATOM 485 CD PRO A 36 -9.941 -2.103 -4.288 1.00 0.00 C ATOM 0 HA PRO A 36 -8.271 -4.623 -5.459 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.884 -4.649 -6.211 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.449 -4.914 -4.534 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.453 -2.326 -5.836 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.920 -3.008 -4.291 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.025 -1.034 -4.483 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.986 -2.235 -3.207 1.00 0.00 H new ATOM 490 N LYS A 37 -8.324 -4.430 -7.939 1.00 0.00 N ATOM 491 CA LYS A 37 -8.004 -4.413 -9.380 1.00 0.00 C ATOM 492 C LYS A 37 -7.477 -3.084 -9.948 1.00 0.00 C ATOM 493 O LYS A 37 -8.288 -2.263 -10.514 1.00 0.00 O ATOM 494 CB LYS A 37 -9.129 -5.103 -10.175 1.00 0.00 C ATOM 495 CG LYS A 37 -8.663 -5.389 -11.633 1.00 0.00 C ATOM 496 CD LYS A 37 -9.442 -6.513 -12.362 1.00 0.00 C ATOM 497 CE LYS A 37 -10.935 -6.169 -12.521 1.00 0.00 C ATOM 498 NZ LYS A 37 -11.534 -6.987 -13.624 1.00 0.00 N ATOM 0 H LYS A 37 -8.186 -5.365 -7.555 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.105 -5.015 -9.515 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -9.410 -6.036 -9.686 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -10.016 -4.470 -10.187 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.752 -4.471 -12.213 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.606 -5.653 -11.615 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.002 -6.681 -13.345 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.342 -7.444 -11.805 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.463 -6.361 -11.587 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.051 -5.108 -12.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.541 -6.749 -13.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.039 -6.783 -14.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.438 -7.998 -13.398 1.00 0.00 H new