USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 447 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 29 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 34 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 7 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Set 2.2: A 8 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HE2:sc= -2.75 K(o=-2.7,f=-10!) USER MOD Single : A 5 ASN : amide:sc= -0.885 K(o=-0.89,f=-0.36) USER MOD Single : A 6 GLN : amide:sc= -1.15 K(o=-1.1,f=-3.1!) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0387 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.083) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.187 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.0901 X(o=-0.09,f=-0.072) USER MOD Single : A 24 TYR OH : rot 180:sc= -0.773 USER MOD Single : A 25 LYS NZ :NH3+ -165:sc= 0.336 (180deg=0.236) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.62 K(o=-0.62,f=-2) USER MOD Single : A 44 LYS NZ :NH3+ -158:sc= -0.0231 (180deg=-0.284) USER MOD Single : A 46 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0274) USER MOD Single : A 50 ASN : amide:sc= 0.548 K(o=0.55,f=-0.27) USER MOD Single : A 52 ASN : amide:sc= -2.31 K(o=-2.3,f=-0.62) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -1.18 K(o=-1.2,f=-11!) USER MOD Single : A 61 ASN : amide:sc= -0.307 K(o=-0.31,f=-8.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.732 14.364 0.955 1.00 0.00 N ATOM 2 CA LEU A 1 3.306 13.643 -0.274 1.00 0.00 C ATOM 3 C LEU A 1 1.878 13.123 -0.142 1.00 0.00 C ATOM 4 O LEU A 1 1.467 12.675 0.928 1.00 0.00 O ATOM 5 CB LEU A 1 4.273 12.481 -0.516 1.00 0.00 C ATOM 6 CG LEU A 1 4.618 12.222 -1.984 1.00 0.00 C ATOM 7 CD1 LEU A 1 5.976 11.549 -2.103 1.00 0.00 C ATOM 8 CD2 LEU A 1 3.540 11.374 -2.642 1.00 0.00 C ATOM 0 H1 LEU A 1 4.707 14.706 0.836 1.00 0.00 H new ATOM 0 H2 LEU A 1 3.099 15.172 1.120 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.689 13.718 1.769 1.00 0.00 H new ATOM 0 HA LEU A 1 3.326 14.331 -1.119 1.00 0.00 H new ATOM 0 HB2 LEU A 1 5.196 12.677 0.030 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.840 11.574 -0.095 1.00 0.00 H new ATOM 0 HG LEU A 1 4.665 13.180 -2.501 1.00 0.00 H new ATOM 0 HD11 LEU A 1 6.204 11.373 -3.154 1.00 0.00 H new ATOM 0 HD12 LEU A 1 6.741 12.193 -1.669 1.00 0.00 H new ATOM 0 HD13 LEU A 1 5.958 10.598 -1.571 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.801 11.199 -3.686 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.461 10.419 -2.123 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.584 11.895 -2.590 1.00 0.00 H new ATOM 22 N GLU A 2 1.127 13.186 -1.236 1.00 0.00 N ATOM 23 CA GLU A 2 -0.255 12.721 -1.242 1.00 0.00 C ATOM 24 C GLU A 2 -0.339 11.271 -1.712 1.00 0.00 C ATOM 25 O GLU A 2 -0.591 11.004 -2.887 1.00 0.00 O ATOM 26 CB GLU A 2 -1.111 13.618 -2.140 1.00 0.00 C ATOM 27 CG GLU A 2 -2.169 14.403 -1.382 1.00 0.00 C ATOM 28 CD GLU A 2 -2.290 15.836 -1.865 1.00 0.00 C ATOM 29 OE1 GLU A 2 -1.244 16.456 -2.149 1.00 0.00 O ATOM 30 OE2 GLU A 2 -3.430 16.335 -1.960 1.00 0.00 O ATOM 0 H GLU A 2 1.452 13.554 -2.130 1.00 0.00 H new ATOM 0 HA GLU A 2 -0.637 12.773 -0.222 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.461 14.316 -2.668 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -1.599 13.002 -2.896 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -3.132 13.905 -1.490 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -1.926 14.401 -0.319 1.00 0.00 H new ATOM 37 N CYS A 3 -0.125 10.341 -0.788 1.00 0.00 N ATOM 38 CA CYS A 3 -0.174 8.923 -1.103 1.00 0.00 C ATOM 39 C CYS A 3 -1.586 8.374 -0.934 1.00 0.00 C ATOM 40 O CYS A 3 -2.517 9.115 -0.619 1.00 0.00 O ATOM 41 CB CYS A 3 0.791 8.158 -0.201 1.00 0.00 C ATOM 42 SG CYS A 3 2.546 8.361 -0.643 1.00 0.00 S ATOM 0 H CYS A 3 0.085 10.548 0.189 1.00 0.00 H new ATOM 0 HA CYS A 3 0.121 8.793 -2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.647 8.487 0.828 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.540 7.098 -0.235 1.00 0.00 H new ATOM 47 N HIS A 4 -1.736 7.070 -1.139 1.00 0.00 N ATOM 48 CA HIS A 4 -3.034 6.419 -1.006 1.00 0.00 C ATOM 49 C HIS A 4 -3.094 5.585 0.270 1.00 0.00 C ATOM 50 O HIS A 4 -2.069 5.119 0.768 1.00 0.00 O ATOM 51 CB HIS A 4 -3.311 5.532 -2.221 1.00 0.00 C ATOM 52 CG HIS A 4 -3.786 6.291 -3.421 1.00 0.00 C ATOM 53 ND1 HIS A 4 -4.912 7.086 -3.412 1.00 0.00 N ATOM 54 CD2 HIS A 4 -3.279 6.373 -4.675 1.00 0.00 C ATOM 55 CE1 HIS A 4 -5.079 7.623 -4.608 1.00 0.00 C ATOM 56 NE2 HIS A 4 -4.102 7.206 -5.391 1.00 0.00 N ATOM 0 H HIS A 4 -0.974 6.443 -1.398 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.798 7.195 -0.950 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.401 4.991 -2.480 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -4.060 4.787 -1.953 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.521 7.236 -2.608 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.393 5.876 -5.042 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.879 8.289 -4.896 1.00 0.00 H new ATOM 65 N ASN A 5 -4.302 5.398 0.792 1.00 0.00 N ATOM 66 CA ASN A 5 -4.499 4.618 2.008 1.00 0.00 C ATOM 67 C ASN A 5 -5.876 3.962 2.008 1.00 0.00 C ATOM 68 O ASN A 5 -6.621 4.054 2.983 1.00 0.00 O ATOM 69 CB ASN A 5 -4.341 5.508 3.243 1.00 0.00 C ATOM 70 CG ASN A 5 -5.286 6.694 3.226 1.00 0.00 C ATOM 71 OD1 ASN A 5 -6.341 6.670 3.859 1.00 0.00 O ATOM 72 ND2 ASN A 5 -4.909 7.738 2.498 1.00 0.00 N ATOM 0 H ASN A 5 -5.160 5.777 0.391 1.00 0.00 H new ATOM 0 HA ASN A 5 -3.741 3.835 2.039 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.522 4.916 4.140 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -3.313 5.867 3.300 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -5.503 8.565 2.447 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -4.025 7.713 1.990 1.00 0.00 H new ATOM 79 N GLN A 6 -6.208 3.301 0.903 1.00 0.00 N ATOM 80 CA GLN A 6 -7.496 2.630 0.771 1.00 0.00 C ATOM 81 C GLN A 6 -7.315 1.127 0.592 1.00 0.00 C ATOM 82 O GLN A 6 -6.772 0.672 -0.415 1.00 0.00 O ATOM 83 CB GLN A 6 -8.271 3.204 -0.418 1.00 0.00 C ATOM 84 CG GLN A 6 -7.479 3.205 -1.717 1.00 0.00 C ATOM 85 CD GLN A 6 -8.135 2.373 -2.801 1.00 0.00 C ATOM 86 OE1 GLN A 6 -9.335 2.102 -2.753 1.00 0.00 O ATOM 87 NE2 GLN A 6 -7.347 1.961 -3.788 1.00 0.00 N ATOM 0 H GLN A 6 -5.603 3.216 0.086 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.061 2.802 1.687 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.184 2.626 -0.559 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.573 4.225 -0.185 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -7.367 4.230 -2.069 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -6.476 2.822 -1.527 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -6.358 2.209 -3.788 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.731 1.397 -4.546 1.00 0.00 H new ATOM 96 N GLN A 7 -7.776 0.360 1.574 1.00 0.00 N ATOM 97 CA GLN A 7 -7.669 -1.090 1.525 1.00 0.00 C ATOM 98 C GLN A 7 -8.765 -1.686 0.647 1.00 0.00 C ATOM 99 O GLN A 7 -9.837 -1.099 0.493 1.00 0.00 O ATOM 100 CB GLN A 7 -7.759 -1.671 2.937 1.00 0.00 C ATOM 101 CG GLN A 7 -8.877 -1.072 3.776 1.00 0.00 C ATOM 102 CD GLN A 7 -9.281 -1.967 4.932 1.00 0.00 C ATOM 103 OE1 GLN A 7 -9.616 -3.136 4.740 1.00 0.00 O ATOM 104 NE2 GLN A 7 -9.252 -1.420 6.141 1.00 0.00 N ATOM 0 H GLN A 7 -8.228 0.721 2.414 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.702 -1.347 1.092 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.907 -2.749 2.868 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.809 -1.511 3.447 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -8.557 -0.105 4.164 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -9.745 -0.890 3.142 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.968 -0.447 6.254 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -9.514 -1.973 6.957 1.00 0.00 H new ATOM 113 N SER A 8 -8.491 -2.851 0.071 1.00 0.00 N ATOM 114 CA SER A 8 -9.456 -3.522 -0.791 1.00 0.00 C ATOM 115 C SER A 8 -9.792 -2.658 -2.004 1.00 0.00 C ATOM 116 O SER A 8 -9.079 -1.703 -2.313 1.00 0.00 O ATOM 117 CB SER A 8 -10.729 -3.849 -0.007 1.00 0.00 C ATOM 118 OG SER A 8 -10.419 -4.369 1.274 1.00 0.00 O ATOM 0 H SER A 8 -7.609 -3.350 0.185 1.00 0.00 H new ATOM 0 HA SER A 8 -9.010 -4.452 -1.145 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.336 -2.950 0.099 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.326 -4.573 -0.562 1.00 0.00 H new ATOM 0 HG SER A 8 -11.249 -4.568 1.756 1.00 0.00 H new ATOM 124 N SER A 9 -10.881 -2.998 -2.688 1.00 0.00 N ATOM 125 CA SER A 9 -11.308 -2.253 -3.867 1.00 0.00 C ATOM 126 C SER A 9 -12.390 -1.238 -3.512 1.00 0.00 C ATOM 127 O SER A 9 -13.246 -0.916 -4.337 1.00 0.00 O ATOM 128 CB SER A 9 -11.825 -3.211 -4.941 1.00 0.00 C ATOM 129 OG SER A 9 -12.346 -4.395 -4.363 1.00 0.00 O ATOM 0 H SER A 9 -11.483 -3.785 -2.446 1.00 0.00 H new ATOM 0 HA SER A 9 -10.444 -1.713 -4.255 1.00 0.00 H new ATOM 0 HB2 SER A 9 -12.600 -2.719 -5.529 1.00 0.00 H new ATOM 0 HB3 SER A 9 -11.016 -3.463 -5.627 1.00 0.00 H new ATOM 0 HG SER A 9 -12.671 -4.989 -5.071 1.00 0.00 H new ATOM 135 N GLN A 10 -12.349 -0.736 -2.282 1.00 0.00 N ATOM 136 CA GLN A 10 -13.328 0.242 -1.822 1.00 0.00 C ATOM 137 C GLN A 10 -13.065 1.611 -2.442 1.00 0.00 C ATOM 138 O GLN A 10 -12.163 1.767 -3.265 1.00 0.00 O ATOM 139 CB GLN A 10 -13.297 0.343 -0.299 1.00 0.00 C ATOM 140 CG GLN A 10 -14.226 -0.638 0.387 1.00 0.00 C ATOM 141 CD GLN A 10 -15.460 0.030 0.963 1.00 0.00 C ATOM 142 OE1 GLN A 10 -16.090 0.864 0.312 1.00 0.00 O ATOM 143 NE2 GLN A 10 -15.813 -0.335 2.190 1.00 0.00 N ATOM 0 H GLN A 10 -11.648 -0.990 -1.586 1.00 0.00 H new ATOM 0 HA GLN A 10 -14.316 -0.093 -2.137 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -12.278 0.172 0.049 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -13.568 1.357 -0.004 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -14.532 -1.403 -0.327 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -13.686 -1.146 1.186 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -15.262 -1.030 2.694 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -16.635 0.080 2.629 1.00 0.00 H new ATOM 152 N ALA A 11 -13.859 2.598 -2.040 1.00 0.00 N ATOM 153 CA ALA A 11 -13.714 3.954 -2.554 1.00 0.00 C ATOM 154 C ALA A 11 -12.340 4.528 -2.212 1.00 0.00 C ATOM 155 O ALA A 11 -12.048 4.802 -1.047 1.00 0.00 O ATOM 156 CB ALA A 11 -14.812 4.846 -1.995 1.00 0.00 C ATOM 0 H ALA A 11 -14.610 2.483 -1.359 1.00 0.00 H new ATOM 0 HA ALA A 11 -13.804 3.918 -3.640 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -14.694 5.857 -2.386 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -15.785 4.454 -2.291 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -14.745 4.867 -0.907 1.00 0.00 H new ATOM 162 N PRO A 12 -11.473 4.721 -3.224 1.00 0.00 N ATOM 163 CA PRO A 12 -10.124 5.265 -3.024 1.00 0.00 C ATOM 164 C PRO A 12 -10.104 6.470 -2.088 1.00 0.00 C ATOM 165 O PRO A 12 -11.151 7.010 -1.733 1.00 0.00 O ATOM 166 CB PRO A 12 -9.719 5.674 -4.435 1.00 0.00 C ATOM 167 CG PRO A 12 -10.389 4.665 -5.291 1.00 0.00 C ATOM 168 CD PRO A 12 -11.729 4.423 -4.648 1.00 0.00 C ATOM 0 HA PRO A 12 -9.454 4.545 -2.554 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.051 6.685 -4.671 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.637 5.655 -4.564 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.503 5.029 -6.312 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.806 3.745 -5.344 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.499 5.072 -5.064 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.066 3.396 -4.791 1.00 0.00 H new ATOM 176 N THR A 13 -8.905 6.886 -1.694 1.00 0.00 N ATOM 177 CA THR A 13 -8.747 8.028 -0.802 1.00 0.00 C ATOM 178 C THR A 13 -7.341 8.609 -0.908 1.00 0.00 C ATOM 179 O THR A 13 -6.431 7.966 -1.432 1.00 0.00 O ATOM 180 CB THR A 13 -9.034 7.616 0.643 1.00 0.00 C ATOM 181 OG1 THR A 13 -8.866 8.715 1.520 1.00 0.00 O ATOM 182 CG2 THR A 13 -8.144 6.495 1.134 1.00 0.00 C ATOM 0 H THR A 13 -8.028 6.449 -1.979 1.00 0.00 H new ATOM 0 HA THR A 13 -9.461 8.795 -1.102 1.00 0.00 H new ATOM 0 HB THR A 13 -10.066 7.265 0.644 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.056 8.432 2.439 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.400 6.252 2.165 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.288 5.615 0.507 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.102 6.809 1.084 1.00 0.00 H new ATOM 190 N THR A 14 -7.168 9.829 -0.409 1.00 0.00 N ATOM 191 CA THR A 14 -5.872 10.494 -0.450 1.00 0.00 C ATOM 192 C THR A 14 -5.570 11.190 0.874 1.00 0.00 C ATOM 193 O THR A 14 -6.477 11.641 1.571 1.00 0.00 O ATOM 194 CB THR A 14 -5.833 11.510 -1.592 1.00 0.00 C ATOM 195 OG1 THR A 14 -6.746 12.567 -1.354 1.00 0.00 O ATOM 196 CG2 THR A 14 -6.168 10.908 -2.940 1.00 0.00 C ATOM 0 H THR A 14 -7.909 10.376 0.028 1.00 0.00 H new ATOM 0 HA THR A 14 -5.110 9.734 -0.620 1.00 0.00 H new ATOM 0 HB THR A 14 -4.806 11.874 -1.620 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.705 13.208 -2.095 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.122 11.682 -3.706 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.451 10.122 -3.176 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.173 10.486 -2.910 1.00 0.00 H new ATOM 204 N LYS A 15 -4.286 11.273 1.211 1.00 0.00 N ATOM 205 CA LYS A 15 -3.860 11.915 2.449 1.00 0.00 C ATOM 206 C LYS A 15 -2.389 12.316 2.372 1.00 0.00 C ATOM 207 O LYS A 15 -1.649 11.830 1.517 1.00 0.00 O ATOM 208 CB LYS A 15 -4.088 10.981 3.640 1.00 0.00 C ATOM 209 CG LYS A 15 -4.860 11.627 4.779 1.00 0.00 C ATOM 210 CD LYS A 15 -4.150 11.444 6.113 1.00 0.00 C ATOM 211 CE LYS A 15 -3.411 12.706 6.533 1.00 0.00 C ATOM 212 NZ LYS A 15 -3.927 13.248 7.820 1.00 0.00 N ATOM 0 H LYS A 15 -3.523 10.903 0.644 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.458 12.816 2.588 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.629 10.098 3.300 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.123 10.640 4.014 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.986 12.691 4.576 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.858 11.193 4.835 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.878 11.176 6.879 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.445 10.616 6.040 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.347 12.489 6.631 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.511 13.462 5.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.398 14.107 8.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.936 13.479 7.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.808 12.536 8.569 1.00 0.00 H new ATOM 226 N THR A 16 -1.973 13.204 3.269 1.00 0.00 N ATOM 227 CA THR A 16 -0.591 13.669 3.300 1.00 0.00 C ATOM 228 C THR A 16 0.135 13.149 4.537 1.00 0.00 C ATOM 229 O THR A 16 -0.451 13.046 5.615 1.00 0.00 O ATOM 230 CB THR A 16 -0.546 15.197 3.273 1.00 0.00 C ATOM 231 OG1 THR A 16 0.793 15.659 3.219 1.00 0.00 O ATOM 232 CG2 THR A 16 -1.204 15.837 4.476 1.00 0.00 C ATOM 0 H THR A 16 -2.573 13.616 3.984 1.00 0.00 H new ATOM 0 HA THR A 16 -0.085 13.280 2.416 1.00 0.00 H new ATOM 0 HB THR A 16 -1.100 15.486 2.380 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.800 16.639 3.201 1.00 0.00 H new ATOM 0 HG21 THR A 16 -1.137 16.922 4.393 1.00 0.00 H new ATOM 0 HG22 THR A 16 -2.252 15.541 4.518 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.698 15.510 5.384 1.00 0.00 H new ATOM 240 N CYS A 17 1.414 12.825 4.375 1.00 0.00 N ATOM 241 CA CYS A 17 2.222 12.319 5.478 1.00 0.00 C ATOM 242 C CYS A 17 3.222 13.371 5.947 1.00 0.00 C ATOM 243 O CYS A 17 3.691 14.191 5.157 1.00 0.00 O ATOM 244 CB CYS A 17 2.966 11.049 5.054 1.00 0.00 C ATOM 245 SG CYS A 17 1.972 9.527 5.178 1.00 0.00 S ATOM 0 H CYS A 17 1.913 12.904 3.489 1.00 0.00 H new ATOM 0 HA CYS A 17 1.553 12.082 6.305 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.305 11.166 4.025 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.857 10.939 5.672 1.00 0.00 H new ATOM 250 N SER A 18 3.544 13.342 7.236 1.00 0.00 N ATOM 251 CA SER A 18 4.490 14.294 7.809 1.00 0.00 C ATOM 252 C SER A 18 5.731 13.578 8.330 1.00 0.00 C ATOM 253 O SER A 18 5.868 13.345 9.532 1.00 0.00 O ATOM 254 CB SER A 18 3.827 15.083 8.940 1.00 0.00 C ATOM 255 OG SER A 18 2.710 14.385 9.461 1.00 0.00 O ATOM 0 H SER A 18 3.164 12.671 7.903 1.00 0.00 H new ATOM 0 HA SER A 18 4.795 14.986 7.024 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.551 15.263 9.735 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.510 16.058 8.570 1.00 0.00 H new ATOM 0 HG SER A 18 2.305 14.909 10.183 1.00 0.00 H new ATOM 261 N GLY A 19 6.634 13.231 7.418 1.00 0.00 N ATOM 262 CA GLY A 19 7.852 12.545 7.805 1.00 0.00 C ATOM 263 C GLY A 19 8.406 11.680 6.690 1.00 0.00 C ATOM 264 O GLY A 19 9.404 12.029 6.060 1.00 0.00 O ATOM 0 H GLY A 19 6.543 13.413 6.418 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.602 13.279 8.099 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.654 11.924 8.679 1.00 0.00 H new ATOM 268 N GLU A 20 7.756 10.546 6.445 1.00 0.00 N ATOM 269 CA GLU A 20 8.189 9.627 5.398 1.00 0.00 C ATOM 270 C GLU A 20 8.193 10.317 4.038 1.00 0.00 C ATOM 271 O GLU A 20 7.351 11.171 3.761 1.00 0.00 O ATOM 272 CB GLU A 20 7.275 8.401 5.357 1.00 0.00 C ATOM 273 CG GLU A 20 7.758 7.253 6.229 1.00 0.00 C ATOM 274 CD GLU A 20 7.367 7.421 7.684 1.00 0.00 C ATOM 275 OE1 GLU A 20 6.153 7.511 7.966 1.00 0.00 O ATOM 276 OE2 GLU A 20 8.274 7.464 8.542 1.00 0.00 O ATOM 0 H GLU A 20 6.928 10.242 6.957 1.00 0.00 H new ATOM 0 HA GLU A 20 9.205 9.307 5.627 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.275 8.693 5.676 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.192 8.054 4.327 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.346 6.317 5.852 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.843 7.177 6.155 1.00 0.00 H new ATOM 283 N THR A 21 9.149 9.942 3.193 1.00 0.00 N ATOM 284 CA THR A 21 9.262 10.524 1.862 1.00 0.00 C ATOM 285 C THR A 21 8.759 9.555 0.798 1.00 0.00 C ATOM 286 O THR A 21 8.234 9.970 -0.235 1.00 0.00 O ATOM 287 CB THR A 21 10.715 10.908 1.573 1.00 0.00 C ATOM 288 OG1 THR A 21 11.205 11.794 2.564 1.00 0.00 O ATOM 289 CG2 THR A 21 10.902 11.573 0.228 1.00 0.00 C ATOM 0 H THR A 21 9.855 9.238 3.407 1.00 0.00 H new ATOM 0 HA THR A 21 8.643 11.420 1.831 1.00 0.00 H new ATOM 0 HB THR A 21 11.268 9.969 1.574 1.00 0.00 H new ATOM 0 HG1 THR A 21 12.136 12.027 2.363 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.954 11.819 0.087 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.579 10.894 -0.561 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.307 12.486 0.188 1.00 0.00 H new ATOM 297 N ASN A 22 8.919 8.261 1.059 1.00 0.00 N ATOM 298 CA ASN A 22 8.478 7.231 0.123 1.00 0.00 C ATOM 299 C ASN A 22 7.355 6.393 0.727 1.00 0.00 C ATOM 300 O ASN A 22 7.311 6.173 1.938 1.00 0.00 O ATOM 301 CB ASN A 22 9.646 6.324 -0.287 1.00 0.00 C ATOM 302 CG ASN A 22 10.811 6.385 0.682 1.00 0.00 C ATOM 303 OD1 ASN A 22 11.851 6.974 0.388 1.00 0.00 O ATOM 304 ND2 ASN A 22 10.639 5.773 1.846 1.00 0.00 N ATOM 0 H ASN A 22 9.350 7.901 1.910 1.00 0.00 H new ATOM 0 HA ASN A 22 8.100 7.734 -0.767 1.00 0.00 H new ATOM 0 HB2 ASN A 22 9.293 5.295 -0.358 1.00 0.00 H new ATOM 0 HB3 ASN A 22 9.991 6.612 -1.280 1.00 0.00 H new ATOM 0 HD21 ASN A 22 11.386 5.778 2.540 1.00 0.00 H new ATOM 0 HD22 ASN A 22 9.760 5.297 2.047 1.00 0.00 H new ATOM 311 N CYS A 23 6.449 5.930 -0.126 1.00 0.00 N ATOM 312 CA CYS A 23 5.326 5.121 0.304 1.00 0.00 C ATOM 313 C CYS A 23 5.473 3.697 -0.221 1.00 0.00 C ATOM 314 O CYS A 23 6.543 3.316 -0.693 1.00 0.00 O ATOM 315 CB CYS A 23 4.032 5.751 -0.202 1.00 0.00 C ATOM 316 SG CYS A 23 3.520 7.230 0.731 1.00 0.00 S ATOM 0 H CYS A 23 6.476 6.106 -1.130 1.00 0.00 H new ATOM 0 HA CYS A 23 5.300 5.079 1.393 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.156 6.020 -1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.235 5.009 -0.155 1.00 0.00 H new ATOM 321 N TYR A 24 4.406 2.910 -0.142 1.00 0.00 N ATOM 322 CA TYR A 24 4.455 1.535 -0.622 1.00 0.00 C ATOM 323 C TYR A 24 3.067 1.004 -0.943 1.00 0.00 C ATOM 324 O TYR A 24 2.062 1.694 -0.776 1.00 0.00 O ATOM 325 CB TYR A 24 5.130 0.627 0.409 1.00 0.00 C ATOM 326 CG TYR A 24 4.411 0.568 1.741 1.00 0.00 C ATOM 327 CD1 TYR A 24 3.152 -0.012 1.854 1.00 0.00 C ATOM 328 CD2 TYR A 24 4.996 1.089 2.889 1.00 0.00 C ATOM 329 CE1 TYR A 24 2.499 -0.069 3.069 1.00 0.00 C ATOM 330 CE2 TYR A 24 4.348 1.034 4.109 1.00 0.00 C ATOM 331 CZ TYR A 24 3.100 0.456 4.193 1.00 0.00 C ATOM 332 OH TYR A 24 2.453 0.399 5.406 1.00 0.00 O ATOM 0 H TYR A 24 3.507 3.196 0.245 1.00 0.00 H new ATOM 0 HA TYR A 24 5.042 1.534 -1.541 1.00 0.00 H new ATOM 0 HB2 TYR A 24 5.200 -0.381 0.000 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.150 0.976 0.573 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.677 -0.425 0.976 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.973 1.545 2.827 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.522 -0.523 3.139 1.00 0.00 H new ATOM 0 HE2 TYR A 24 4.818 1.442 4.992 1.00 0.00 H new ATOM 0 HH TYR A 24 3.014 0.812 6.095 1.00 0.00 H new ATOM 342 N LYS A 25 3.033 -0.242 -1.395 1.00 0.00 N ATOM 343 CA LYS A 25 1.786 -0.912 -1.737 1.00 0.00 C ATOM 344 C LYS A 25 1.978 -2.420 -1.678 1.00 0.00 C ATOM 345 O LYS A 25 2.781 -2.983 -2.421 1.00 0.00 O ATOM 346 CB LYS A 25 1.313 -0.498 -3.132 1.00 0.00 C ATOM 347 CG LYS A 25 -0.184 -0.659 -3.335 1.00 0.00 C ATOM 348 CD LYS A 25 -0.529 -0.865 -4.800 1.00 0.00 C ATOM 349 CE LYS A 25 -1.585 -1.946 -4.978 1.00 0.00 C ATOM 350 NZ LYS A 25 -2.250 -1.866 -6.309 1.00 0.00 N ATOM 0 H LYS A 25 3.865 -0.815 -1.535 1.00 0.00 H new ATOM 0 HA LYS A 25 1.024 -0.617 -1.015 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.586 0.543 -3.306 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.839 -1.094 -3.878 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.542 -1.508 -2.753 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.700 0.225 -2.959 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.890 0.071 -5.225 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.370 -1.139 -5.352 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.123 -2.926 -4.863 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.335 -1.853 -4.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.118 -2.438 -6.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.491 -0.876 -6.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.606 -2.228 -7.041 1.00 0.00 H new ATOM 364 N LYS A 26 1.249 -3.069 -0.782 1.00 0.00 N ATOM 365 CA LYS A 26 1.354 -4.513 -0.623 1.00 0.00 C ATOM 366 C LYS A 26 0.058 -5.206 -1.007 1.00 0.00 C ATOM 367 O LYS A 26 -1.020 -4.627 -0.911 1.00 0.00 O ATOM 368 CB LYS A 26 1.723 -4.875 0.820 1.00 0.00 C ATOM 369 CG LYS A 26 1.436 -3.781 1.837 1.00 0.00 C ATOM 370 CD LYS A 26 1.553 -4.306 3.259 1.00 0.00 C ATOM 371 CE LYS A 26 1.353 -3.201 4.284 1.00 0.00 C ATOM 372 NZ LYS A 26 1.977 -3.538 5.593 1.00 0.00 N ATOM 0 H LYS A 26 0.580 -2.621 -0.156 1.00 0.00 H new ATOM 0 HA LYS A 26 2.143 -4.858 -1.291 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.176 -5.773 1.107 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.784 -5.121 0.860 1.00 0.00 H new ATOM 0 HG2 LYS A 26 2.133 -2.955 1.693 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.434 -3.384 1.675 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.813 -5.090 3.420 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.534 -4.760 3.400 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.782 -2.273 3.906 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.287 -3.025 4.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.818 -2.759 6.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.550 -4.410 5.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.999 -3.681 5.464 1.00 0.00 H new ATOM 386 N TRP A 27 0.173 -6.460 -1.426 1.00 0.00 N ATOM 387 CA TRP A 27 -0.995 -7.244 -1.802 1.00 0.00 C ATOM 388 C TRP A 27 -0.691 -8.730 -1.768 1.00 0.00 C ATOM 389 O TRP A 27 0.468 -9.142 -1.710 1.00 0.00 O ATOM 390 CB TRP A 27 -1.504 -6.868 -3.191 1.00 0.00 C ATOM 391 CG TRP A 27 -0.481 -6.955 -4.258 1.00 0.00 C ATOM 392 CD1 TRP A 27 -0.299 -8.003 -5.081 1.00 0.00 C ATOM 393 CD2 TRP A 27 0.478 -5.961 -4.639 1.00 0.00 C ATOM 394 NE1 TRP A 27 0.719 -7.746 -5.956 1.00 0.00 N ATOM 395 CE2 TRP A 27 1.217 -6.497 -5.706 1.00 0.00 C ATOM 396 CE3 TRP A 27 0.788 -4.675 -4.183 1.00 0.00 C ATOM 397 CZ2 TRP A 27 2.247 -5.797 -6.328 1.00 0.00 C ATOM 398 CZ3 TRP A 27 1.811 -3.979 -4.803 1.00 0.00 C ATOM 399 CH2 TRP A 27 2.529 -4.541 -5.865 1.00 0.00 C ATOM 0 H TRP A 27 1.061 -6.954 -1.514 1.00 0.00 H new ATOM 0 HA TRP A 27 -1.772 -7.018 -1.071 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.338 -7.521 -3.449 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.894 -5.851 -3.159 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.875 -8.916 -5.054 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.053 -8.383 -6.679 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.240 -4.234 -3.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.803 -6.230 -7.146 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 2.060 -2.985 -4.461 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.321 -3.972 -6.328 1.00 0.00 H new ATOM 410 N TRP A 28 -1.746 -9.527 -1.803 1.00 0.00 N ATOM 411 CA TRP A 28 -1.609 -10.975 -1.776 1.00 0.00 C ATOM 412 C TRP A 28 -2.867 -11.650 -2.309 1.00 0.00 C ATOM 413 O TRP A 28 -3.848 -10.984 -2.649 1.00 0.00 O ATOM 414 CB TRP A 28 -1.342 -11.441 -0.350 1.00 0.00 C ATOM 415 CG TRP A 28 -2.339 -10.915 0.610 1.00 0.00 C ATOM 416 CD1 TRP A 28 -3.498 -11.514 0.975 1.00 0.00 C ATOM 417 CD2 TRP A 28 -2.275 -9.675 1.324 1.00 0.00 C ATOM 418 NE1 TRP A 28 -4.162 -10.728 1.871 1.00 0.00 N ATOM 419 CE2 TRP A 28 -3.435 -9.595 2.107 1.00 0.00 C ATOM 420 CE3 TRP A 28 -1.350 -8.626 1.379 1.00 0.00 C ATOM 421 CZ2 TRP A 28 -3.703 -8.513 2.938 1.00 0.00 C ATOM 422 CZ3 TRP A 28 -1.616 -7.550 2.205 1.00 0.00 C ATOM 423 CH2 TRP A 28 -2.784 -7.501 2.977 1.00 0.00 C ATOM 0 H TRP A 28 -2.709 -9.195 -1.850 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.771 -11.253 -2.415 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -1.351 -12.531 -0.319 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -0.345 -11.121 -0.047 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.844 -12.470 0.611 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.061 -10.951 2.298 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.447 -8.657 0.788 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.605 -8.473 3.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -0.911 -6.733 2.256 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -2.962 -6.648 3.615 1.00 0.00 H new ATOM 434 N SER A 29 -2.831 -12.976 -2.372 1.00 0.00 N ATOM 435 CA SER A 29 -3.966 -13.752 -2.857 1.00 0.00 C ATOM 436 C SER A 29 -4.338 -14.848 -1.862 1.00 0.00 C ATOM 437 O SER A 29 -3.810 -15.959 -1.921 1.00 0.00 O ATOM 438 CB SER A 29 -3.642 -14.373 -4.217 1.00 0.00 C ATOM 439 OG SER A 29 -3.938 -13.473 -5.271 1.00 0.00 O ATOM 0 H SER A 29 -2.026 -13.537 -2.093 1.00 0.00 H new ATOM 0 HA SER A 29 -4.816 -13.078 -2.966 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.588 -14.647 -4.254 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.215 -15.291 -4.347 1.00 0.00 H new ATOM 0 HG SER A 29 -3.721 -13.892 -6.130 1.00 0.00 H new ATOM 445 N ASP A 30 -5.247 -14.527 -0.949 1.00 0.00 N ATOM 446 CA ASP A 30 -5.688 -15.485 0.060 1.00 0.00 C ATOM 447 C ASP A 30 -6.902 -16.270 -0.426 1.00 0.00 C ATOM 448 O ASP A 30 -7.388 -16.058 -1.537 1.00 0.00 O ATOM 449 CB ASP A 30 -6.024 -14.763 1.367 1.00 0.00 C ATOM 450 CG ASP A 30 -6.964 -13.592 1.155 1.00 0.00 C ATOM 451 OD1 ASP A 30 -7.843 -13.689 0.273 1.00 0.00 O ATOM 452 OD2 ASP A 30 -6.822 -12.580 1.873 1.00 0.00 O ATOM 0 H ASP A 30 -5.693 -13.612 -0.886 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.873 -16.186 0.238 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -6.478 -15.469 2.062 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.103 -14.407 1.830 1.00 0.00 H new ATOM 457 N HIS A 31 -7.386 -17.181 0.413 1.00 0.00 N ATOM 458 CA HIS A 31 -8.544 -18.001 0.070 1.00 0.00 C ATOM 459 C HIS A 31 -9.756 -17.130 -0.247 1.00 0.00 C ATOM 460 O HIS A 31 -10.594 -17.491 -1.073 1.00 0.00 O ATOM 461 CB HIS A 31 -8.876 -18.963 1.213 1.00 0.00 C ATOM 462 CG HIS A 31 -8.824 -18.328 2.568 1.00 0.00 C ATOM 463 ND1 HIS A 31 -9.711 -17.356 2.979 1.00 0.00 N ATOM 464 CD2 HIS A 31 -7.984 -18.533 3.610 1.00 0.00 C ATOM 465 CE1 HIS A 31 -9.418 -16.990 4.215 1.00 0.00 C ATOM 466 NE2 HIS A 31 -8.374 -17.689 4.620 1.00 0.00 N ATOM 0 H HIS A 31 -6.994 -17.370 1.336 1.00 0.00 H new ATOM 0 HA HIS A 31 -8.294 -18.580 -0.819 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.873 -19.374 1.052 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -8.178 -19.800 1.186 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.160 -19.231 3.641 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -9.943 -16.246 4.795 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -7.929 -17.614 5.535 1.00 0.00 H new ATOM 475 N ARG A 32 -9.842 -15.981 0.415 1.00 0.00 N ATOM 476 CA ARG A 32 -10.951 -15.059 0.204 1.00 0.00 C ATOM 477 C ARG A 32 -10.819 -14.348 -1.140 1.00 0.00 C ATOM 478 O ARG A 32 -11.817 -13.973 -1.755 1.00 0.00 O ATOM 479 CB ARG A 32 -11.008 -14.029 1.335 1.00 0.00 C ATOM 480 CG ARG A 32 -11.869 -14.465 2.508 1.00 0.00 C ATOM 481 CD ARG A 32 -12.458 -13.270 3.241 1.00 0.00 C ATOM 482 NE ARG A 32 -11.427 -12.455 3.876 1.00 0.00 N ATOM 483 CZ ARG A 32 -11.668 -11.579 4.848 1.00 0.00 C ATOM 484 NH1 ARG A 32 -12.904 -11.401 5.298 1.00 0.00 N ATOM 485 NH2 ARG A 32 -10.672 -10.879 5.372 1.00 0.00 N ATOM 0 H ARG A 32 -9.157 -15.666 1.102 1.00 0.00 H new ATOM 0 HA ARG A 32 -11.875 -15.637 0.201 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.996 -13.834 1.690 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.394 -13.089 0.941 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.674 -15.107 2.151 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -11.271 -15.058 3.199 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -13.023 -12.657 2.539 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.161 -13.619 3.997 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.465 -12.563 3.556 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.674 -11.937 4.898 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -13.083 -10.728 6.043 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.720 -11.012 5.030 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.857 -10.208 6.117 1.00 0.00 H new ATOM 499 N GLY A 33 -9.582 -14.166 -1.589 1.00 0.00 N ATOM 500 CA GLY A 33 -9.342 -13.501 -2.856 1.00 0.00 C ATOM 501 C GLY A 33 -8.036 -12.731 -2.865 1.00 0.00 C ATOM 502 O GLY A 33 -6.988 -13.269 -2.509 1.00 0.00 O ATOM 0 H GLY A 33 -8.741 -14.467 -1.098 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.330 -14.242 -3.656 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -10.165 -12.818 -3.067 1.00 0.00 H new ATOM 506 N THR A 34 -8.099 -11.468 -3.276 1.00 0.00 N ATOM 507 CA THR A 34 -6.913 -10.622 -3.330 1.00 0.00 C ATOM 508 C THR A 34 -7.115 -9.351 -2.511 1.00 0.00 C ATOM 509 O THR A 34 -8.161 -8.708 -2.594 1.00 0.00 O ATOM 510 CB THR A 34 -6.581 -10.263 -4.779 1.00 0.00 C ATOM 511 OG1 THR A 34 -6.759 -11.384 -5.627 1.00 0.00 O ATOM 512 CG2 THR A 34 -5.164 -9.768 -4.964 1.00 0.00 C ATOM 0 H THR A 34 -8.959 -11.009 -3.576 1.00 0.00 H new ATOM 0 HA THR A 34 -6.080 -11.180 -2.903 1.00 0.00 H new ATOM 0 HB THR A 34 -7.267 -9.457 -5.041 1.00 0.00 H new ATOM 0 HG1 THR A 34 -6.543 -11.134 -6.550 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.996 -9.531 -6.015 1.00 0.00 H new ATOM 0 HG22 THR A 34 -5.010 -8.873 -4.361 1.00 0.00 H new ATOM 0 HG23 THR A 34 -4.464 -10.542 -4.650 1.00 0.00 H new ATOM 520 N ILE A 35 -6.108 -8.993 -1.721 1.00 0.00 N ATOM 521 CA ILE A 35 -6.178 -7.796 -0.888 1.00 0.00 C ATOM 522 C ILE A 35 -4.959 -6.907 -1.103 1.00 0.00 C ATOM 523 O ILE A 35 -3.886 -7.391 -1.463 1.00 0.00 O ATOM 524 CB ILE A 35 -6.284 -8.155 0.605 1.00 0.00 C ATOM 525 CG1 ILE A 35 -7.362 -9.218 0.823 1.00 0.00 C ATOM 526 CG2 ILE A 35 -6.584 -6.911 1.429 1.00 0.00 C ATOM 527 CD1 ILE A 35 -7.497 -9.657 2.264 1.00 0.00 C ATOM 0 H ILE A 35 -5.235 -9.513 -1.640 1.00 0.00 H new ATOM 0 HA ILE A 35 -7.076 -7.255 -1.186 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.328 -8.563 0.933 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.320 -8.828 0.480 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.133 -10.088 0.207 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.656 -7.181 2.483 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -5.783 -6.184 1.295 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.528 -6.476 1.101 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.280 -10.412 2.343 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.552 -10.078 2.606 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.757 -8.798 2.883 1.00 0.00 H new ATOM 539 N ILE A 36 -5.130 -5.606 -0.884 1.00 0.00 N ATOM 540 CA ILE A 36 -4.038 -4.653 -1.063 1.00 0.00 C ATOM 541 C ILE A 36 -4.062 -3.560 0.007 1.00 0.00 C ATOM 542 O ILE A 36 -5.100 -2.945 0.252 1.00 0.00 O ATOM 543 CB ILE A 36 -4.101 -3.990 -2.458 1.00 0.00 C ATOM 544 CG1 ILE A 36 -5.320 -3.067 -2.561 1.00 0.00 C ATOM 545 CG2 ILE A 36 -4.144 -5.051 -3.550 1.00 0.00 C ATOM 546 CD1 ILE A 36 -5.506 -2.457 -3.934 1.00 0.00 C ATOM 0 H ILE A 36 -6.011 -5.188 -0.583 1.00 0.00 H new ATOM 0 HA ILE A 36 -3.111 -5.219 -0.970 1.00 0.00 H new ATOM 0 HB ILE A 36 -3.202 -3.389 -2.594 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -6.215 -3.631 -2.299 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -5.222 -2.267 -1.828 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.188 -4.567 -4.526 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -3.248 -5.670 -3.492 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.026 -5.677 -3.415 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -6.388 -1.816 -3.931 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -4.628 -1.865 -4.191 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -5.637 -3.250 -4.670 1.00 0.00 H new ATOM 558 N GLU A 37 -2.913 -3.312 0.636 1.00 0.00 N ATOM 559 CA GLU A 37 -2.813 -2.282 1.664 1.00 0.00 C ATOM 560 C GLU A 37 -1.721 -1.275 1.311 1.00 0.00 C ATOM 561 O GLU A 37 -0.880 -1.534 0.450 1.00 0.00 O ATOM 562 CB GLU A 37 -2.533 -2.903 3.037 1.00 0.00 C ATOM 563 CG GLU A 37 -1.964 -4.311 2.980 1.00 0.00 C ATOM 564 CD GLU A 37 -1.481 -4.803 4.331 1.00 0.00 C ATOM 565 OE1 GLU A 37 -1.594 -4.042 5.316 1.00 0.00 O ATOM 566 OE2 GLU A 37 -0.991 -5.950 4.405 1.00 0.00 O ATOM 0 H GLU A 37 -2.042 -3.810 0.451 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.769 -1.761 1.710 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.835 -2.263 3.577 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.459 -2.921 3.611 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.727 -4.992 2.602 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.136 -4.335 2.272 1.00 0.00 H new ATOM 573 N ARG A 38 -1.742 -0.125 1.976 1.00 0.00 N ATOM 574 CA ARG A 38 -0.755 0.921 1.723 1.00 0.00 C ATOM 575 C ARG A 38 -0.196 1.481 3.027 1.00 0.00 C ATOM 576 O ARG A 38 -0.542 1.020 4.115 1.00 0.00 O ATOM 577 CB ARG A 38 -1.377 2.048 0.898 1.00 0.00 C ATOM 578 CG ARG A 38 -1.902 1.594 -0.455 1.00 0.00 C ATOM 579 CD ARG A 38 -3.395 1.853 -0.593 1.00 0.00 C ATOM 580 NE ARG A 38 -3.825 1.841 -1.989 1.00 0.00 N ATOM 581 CZ ARG A 38 -3.892 0.740 -2.734 1.00 0.00 C ATOM 582 NH1 ARG A 38 -3.562 -0.439 -2.221 1.00 0.00 N ATOM 583 NH2 ARG A 38 -4.292 0.818 -3.997 1.00 0.00 N ATOM 0 H ARG A 38 -2.429 0.107 2.693 1.00 0.00 H new ATOM 0 HA ARG A 38 0.067 0.476 1.162 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.195 2.493 1.465 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.632 2.829 0.746 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.367 2.117 -1.248 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.703 0.530 -0.585 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.947 1.096 -0.037 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.639 2.817 -0.147 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.089 2.728 -2.418 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -3.255 -0.505 -1.251 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -3.616 -1.279 -2.797 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.548 1.721 -4.396 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.344 -0.025 -4.569 1.00 0.00 H new ATOM 597 N GLY A 39 0.672 2.482 2.906 1.00 0.00 N ATOM 598 CA GLY A 39 1.271 3.097 4.076 1.00 0.00 C ATOM 599 C GLY A 39 2.501 3.915 3.730 1.00 0.00 C ATOM 600 O GLY A 39 3.122 3.701 2.688 1.00 0.00 O ATOM 0 H GLY A 39 0.971 2.879 2.015 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.536 3.738 4.563 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.543 2.322 4.792 1.00 0.00 H new ATOM 604 N CYS A 40 2.851 4.857 4.600 1.00 0.00 N ATOM 605 CA CYS A 40 4.012 5.710 4.374 1.00 0.00 C ATOM 606 C CYS A 40 5.276 5.080 4.956 1.00 0.00 C ATOM 607 O CYS A 40 5.464 5.047 6.172 1.00 0.00 O ATOM 608 CB CYS A 40 3.778 7.090 4.991 1.00 0.00 C ATOM 609 SG CYS A 40 2.888 8.245 3.897 1.00 0.00 S ATOM 0 H CYS A 40 2.348 5.049 5.466 1.00 0.00 H new ATOM 0 HA CYS A 40 4.151 5.819 3.298 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.214 6.973 5.916 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.741 7.526 5.258 1.00 0.00 H new ATOM 614 N GLY A 41 6.136 4.581 4.074 1.00 0.00 N ATOM 615 CA GLY A 41 7.372 3.955 4.504 1.00 0.00 C ATOM 616 C GLY A 41 7.875 2.937 3.500 1.00 0.00 C ATOM 617 O GLY A 41 7.551 3.016 2.315 1.00 0.00 O ATOM 0 H GLY A 41 5.997 4.600 3.064 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.133 4.721 4.655 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.215 3.468 5.466 1.00 0.00 H new ATOM 621 N CYS A 42 8.665 1.976 3.970 1.00 0.00 N ATOM 622 CA CYS A 42 9.202 0.939 3.096 1.00 0.00 C ATOM 623 C CYS A 42 9.651 -0.281 3.901 1.00 0.00 C ATOM 624 O CYS A 42 10.832 -0.627 3.913 1.00 0.00 O ATOM 625 CB CYS A 42 10.369 1.487 2.272 1.00 0.00 C ATOM 626 SG CYS A 42 10.942 0.359 0.959 1.00 0.00 S ATOM 0 H CYS A 42 8.946 1.894 4.947 1.00 0.00 H new ATOM 0 HA CYS A 42 8.408 0.626 2.418 1.00 0.00 H new ATOM 0 HB2 CYS A 42 10.069 2.432 1.820 1.00 0.00 H new ATOM 0 HB3 CYS A 42 11.202 1.704 2.940 1.00 0.00 H new ATOM 631 N PRO A 43 8.707 -0.950 4.584 1.00 0.00 N ATOM 632 CA PRO A 43 9.005 -2.134 5.392 1.00 0.00 C ATOM 633 C PRO A 43 9.137 -3.395 4.546 1.00 0.00 C ATOM 634 O PRO A 43 9.210 -3.328 3.319 1.00 0.00 O ATOM 635 CB PRO A 43 7.792 -2.231 6.312 1.00 0.00 C ATOM 636 CG PRO A 43 6.670 -1.670 5.507 1.00 0.00 C ATOM 637 CD PRO A 43 7.271 -0.605 4.626 1.00 0.00 C ATOM 0 HA PRO A 43 9.956 -2.048 5.917 1.00 0.00 H new ATOM 0 HB2 PRO A 43 7.595 -3.263 6.603 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.944 -1.665 7.231 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.195 -2.447 4.908 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.900 -1.250 6.154 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.828 -0.613 3.630 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.111 0.392 5.037 1.00 0.00 H new ATOM 645 N LYS A 44 9.165 -4.548 5.209 1.00 0.00 N ATOM 646 CA LYS A 44 9.287 -5.827 4.518 1.00 0.00 C ATOM 647 C LYS A 44 8.224 -6.807 5.002 1.00 0.00 C ATOM 648 O LYS A 44 7.390 -6.468 5.842 1.00 0.00 O ATOM 649 CB LYS A 44 10.681 -6.418 4.733 1.00 0.00 C ATOM 650 CG LYS A 44 11.766 -5.732 3.919 1.00 0.00 C ATOM 651 CD LYS A 44 13.149 -6.238 4.291 1.00 0.00 C ATOM 652 CE LYS A 44 14.163 -5.107 4.338 1.00 0.00 C ATOM 653 NZ LYS A 44 14.135 -4.285 3.097 1.00 0.00 N ATOM 0 H LYS A 44 9.105 -4.622 6.225 1.00 0.00 H new ATOM 0 HA LYS A 44 9.138 -5.653 3.452 1.00 0.00 H new ATOM 0 HB2 LYS A 44 10.935 -6.351 5.791 1.00 0.00 H new ATOM 0 HB3 LYS A 44 10.661 -7.477 4.476 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.589 -5.904 2.857 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.716 -4.655 4.080 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.108 -6.731 5.262 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.471 -6.986 3.567 1.00 0.00 H new ATOM 0 HE2 LYS A 44 13.958 -4.471 5.199 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.162 -5.520 4.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 15.041 -3.786 2.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 13.982 -4.903 2.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 13.363 -3.591 3.158 1.00 0.00 H new ATOM 667 N VAL A 45 8.258 -8.025 4.469 1.00 0.00 N ATOM 668 CA VAL A 45 7.296 -9.052 4.851 1.00 0.00 C ATOM 669 C VAL A 45 7.845 -10.451 4.592 1.00 0.00 C ATOM 670 O VAL A 45 8.801 -10.625 3.835 1.00 0.00 O ATOM 671 CB VAL A 45 5.966 -8.886 4.091 1.00 0.00 C ATOM 672 CG1 VAL A 45 5.176 -7.711 4.645 1.00 0.00 C ATOM 673 CG2 VAL A 45 6.221 -8.713 2.602 1.00 0.00 C ATOM 0 H VAL A 45 8.941 -8.324 3.772 1.00 0.00 H new ATOM 0 HA VAL A 45 7.115 -8.930 5.919 1.00 0.00 H new ATOM 0 HB VAL A 45 5.373 -9.790 4.232 1.00 0.00 H new ATOM 0 HG11 VAL A 45 4.240 -7.610 4.095 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.961 -7.882 5.700 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.760 -6.797 4.538 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.271 -8.597 2.081 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.835 -7.827 2.438 1.00 0.00 H new ATOM 0 HG23 VAL A 45 6.741 -9.591 2.218 1.00 0.00 H new ATOM 683 N LYS A 46 7.235 -11.446 5.229 1.00 0.00 N ATOM 684 CA LYS A 46 7.652 -12.822 5.082 1.00 0.00 C ATOM 685 C LYS A 46 7.111 -13.421 3.785 1.00 0.00 C ATOM 686 O LYS A 46 6.002 -13.101 3.360 1.00 0.00 O ATOM 687 CB LYS A 46 7.179 -13.648 6.277 1.00 0.00 C ATOM 688 CG LYS A 46 8.037 -13.472 7.519 1.00 0.00 C ATOM 689 CD LYS A 46 9.312 -14.296 7.438 1.00 0.00 C ATOM 690 CE LYS A 46 9.055 -15.754 7.786 1.00 0.00 C ATOM 691 NZ LYS A 46 9.850 -16.677 6.928 1.00 0.00 N ATOM 0 H LYS A 46 6.442 -11.314 5.857 1.00 0.00 H new ATOM 0 HA LYS A 46 8.741 -12.844 5.042 1.00 0.00 H new ATOM 0 HB2 LYS A 46 6.151 -13.372 6.514 1.00 0.00 H new ATOM 0 HB3 LYS A 46 7.170 -14.702 5.998 1.00 0.00 H new ATOM 0 HG2 LYS A 46 8.291 -12.419 7.641 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.468 -13.767 8.400 1.00 0.00 H new ATOM 0 HD2 LYS A 46 9.727 -14.228 6.432 1.00 0.00 H new ATOM 0 HD3 LYS A 46 10.057 -13.884 8.119 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.304 -15.927 8.833 1.00 0.00 H new ATOM 0 HE3 LYS A 46 7.994 -15.974 7.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 9.713 -17.656 7.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.535 -16.591 5.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 10.858 -16.429 6.993 1.00 0.00 H new ATOM 705 N PRO A 47 7.901 -14.296 3.136 1.00 0.00 N ATOM 706 CA PRO A 47 7.524 -14.938 1.885 1.00 0.00 C ATOM 707 C PRO A 47 6.044 -15.307 1.832 1.00 0.00 C ATOM 708 O PRO A 47 5.532 -15.993 2.716 1.00 0.00 O ATOM 709 CB PRO A 47 8.387 -16.199 1.864 1.00 0.00 C ATOM 710 CG PRO A 47 9.520 -15.966 2.801 1.00 0.00 C ATOM 711 CD PRO A 47 9.236 -14.708 3.572 1.00 0.00 C ATOM 0 HA PRO A 47 7.678 -14.279 1.031 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.806 -17.069 2.170 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.754 -16.399 0.857 1.00 0.00 H new ATOM 0 HG2 PRO A 47 9.633 -16.811 3.480 1.00 0.00 H new ATOM 0 HG3 PRO A 47 10.456 -15.872 2.251 1.00 0.00 H new ATOM 0 HD2 PRO A 47 9.263 -14.888 4.647 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.977 -13.938 3.359 1.00 0.00 H new ATOM 719 N GLY A 48 5.363 -14.842 0.790 1.00 0.00 N ATOM 720 CA GLY A 48 3.948 -15.126 0.638 1.00 0.00 C ATOM 721 C GLY A 48 3.144 -13.878 0.332 1.00 0.00 C ATOM 722 O GLY A 48 2.120 -13.941 -0.349 1.00 0.00 O ATOM 0 H GLY A 48 5.767 -14.272 0.047 1.00 0.00 H new ATOM 0 HA2 GLY A 48 3.809 -15.852 -0.163 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.571 -15.584 1.552 1.00 0.00 H new ATOM 726 N VAL A 49 3.613 -12.742 0.834 1.00 0.00 N ATOM 727 CA VAL A 49 2.939 -11.468 0.614 1.00 0.00 C ATOM 728 C VAL A 49 3.793 -10.546 -0.249 1.00 0.00 C ATOM 729 O VAL A 49 4.997 -10.415 -0.030 1.00 0.00 O ATOM 730 CB VAL A 49 2.626 -10.761 1.947 1.00 0.00 C ATOM 731 CG1 VAL A 49 1.732 -9.553 1.716 1.00 0.00 C ATOM 732 CG2 VAL A 49 1.983 -11.731 2.928 1.00 0.00 C ATOM 0 H VAL A 49 4.460 -12.677 1.398 1.00 0.00 H new ATOM 0 HA VAL A 49 2.003 -11.685 0.100 1.00 0.00 H new ATOM 0 HB VAL A 49 3.563 -10.411 2.379 1.00 0.00 H new ATOM 0 HG11 VAL A 49 1.523 -9.068 2.669 1.00 0.00 H new ATOM 0 HG12 VAL A 49 2.236 -8.849 1.053 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.796 -9.875 1.260 1.00 0.00 H new ATOM 0 HG21 VAL A 49 1.769 -11.214 3.863 1.00 0.00 H new ATOM 0 HG22 VAL A 49 1.055 -12.114 2.505 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.664 -12.560 3.119 1.00 0.00 H new ATOM 742 N ASN A 50 3.167 -9.911 -1.235 1.00 0.00 N ATOM 743 CA ASN A 50 3.879 -9.004 -2.130 1.00 0.00 C ATOM 744 C ASN A 50 3.842 -7.573 -1.604 1.00 0.00 C ATOM 745 O ASN A 50 2.887 -7.166 -0.943 1.00 0.00 O ATOM 746 CB ASN A 50 3.282 -9.050 -3.540 1.00 0.00 C ATOM 747 CG ASN A 50 2.721 -10.414 -3.898 1.00 0.00 C ATOM 748 OD1 ASN A 50 3.450 -11.301 -4.343 1.00 0.00 O ATOM 749 ND2 ASN A 50 1.418 -10.588 -3.704 1.00 0.00 N ATOM 0 H ASN A 50 2.171 -10.007 -1.435 1.00 0.00 H new ATOM 0 HA ASN A 50 4.917 -9.334 -2.173 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.490 -8.305 -3.619 1.00 0.00 H new ATOM 0 HB3 ASN A 50 4.050 -8.777 -4.264 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.985 -11.484 -3.926 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.851 -9.825 -3.333 1.00 0.00 H new ATOM 756 N LEU A 51 4.892 -6.818 -1.906 1.00 0.00 N ATOM 757 CA LEU A 51 4.995 -5.433 -1.471 1.00 0.00 C ATOM 758 C LEU A 51 6.005 -4.676 -2.330 1.00 0.00 C ATOM 759 O LEU A 51 6.978 -5.257 -2.811 1.00 0.00 O ATOM 760 CB LEU A 51 5.411 -5.381 -0.001 1.00 0.00 C ATOM 761 CG LEU A 51 5.748 -3.991 0.533 1.00 0.00 C ATOM 762 CD1 LEU A 51 4.477 -3.232 0.871 1.00 0.00 C ATOM 763 CD2 LEU A 51 6.651 -4.103 1.749 1.00 0.00 C ATOM 0 H LEU A 51 5.688 -7.146 -2.454 1.00 0.00 H new ATOM 0 HA LEU A 51 4.021 -4.957 -1.584 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.605 -5.798 0.603 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.279 -6.025 0.137 1.00 0.00 H new ATOM 0 HG LEU A 51 6.279 -3.435 -0.240 1.00 0.00 H new ATOM 0 HD11 LEU A 51 4.734 -2.243 1.250 1.00 0.00 H new ATOM 0 HD12 LEU A 51 3.865 -3.129 -0.025 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.918 -3.778 1.631 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.885 -3.106 2.122 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.143 -4.672 2.528 1.00 0.00 H new ATOM 0 HD23 LEU A 51 7.574 -4.612 1.471 1.00 0.00 H new ATOM 775 N ASN A 52 5.775 -3.379 -2.520 1.00 0.00 N ATOM 776 CA ASN A 52 6.681 -2.564 -3.324 1.00 0.00 C ATOM 777 C ASN A 52 6.609 -1.085 -2.938 1.00 0.00 C ATOM 778 O ASN A 52 5.537 -0.480 -2.946 1.00 0.00 O ATOM 779 CB ASN A 52 6.372 -2.745 -4.818 1.00 0.00 C ATOM 780 CG ASN A 52 5.260 -1.838 -5.315 1.00 0.00 C ATOM 781 OD1 ASN A 52 5.431 -1.105 -6.290 1.00 0.00 O ATOM 782 ND2 ASN A 52 4.113 -1.880 -4.648 1.00 0.00 N ATOM 0 H ASN A 52 4.978 -2.874 -2.133 1.00 0.00 H new ATOM 0 HA ASN A 52 7.697 -2.904 -3.126 1.00 0.00 H new ATOM 0 HB2 ASN A 52 7.276 -2.550 -5.395 1.00 0.00 H new ATOM 0 HB3 ASN A 52 6.094 -3.783 -5.001 1.00 0.00 H new ATOM 0 HD21 ASN A 52 3.332 -1.291 -4.938 1.00 0.00 H new ATOM 0 HD22 ASN A 52 4.012 -2.501 -3.845 1.00 0.00 H new ATOM 789 N CYS A 53 7.764 -0.512 -2.607 1.00 0.00 N ATOM 790 CA CYS A 53 7.852 0.889 -2.224 1.00 0.00 C ATOM 791 C CYS A 53 7.973 1.779 -3.458 1.00 0.00 C ATOM 792 O CYS A 53 8.355 1.318 -4.534 1.00 0.00 O ATOM 793 CB CYS A 53 9.057 1.098 -1.310 1.00 0.00 C ATOM 794 SG CYS A 53 9.236 -0.167 -0.010 1.00 0.00 S ATOM 0 H CYS A 53 8.657 -1.004 -2.598 1.00 0.00 H new ATOM 0 HA CYS A 53 6.941 1.163 -1.691 1.00 0.00 H new ATOM 0 HB2 CYS A 53 9.962 1.109 -1.917 1.00 0.00 H new ATOM 0 HB3 CYS A 53 8.976 2.078 -0.839 1.00 0.00 H new ATOM 799 N CYS A 54 7.646 3.054 -3.293 1.00 0.00 N ATOM 800 CA CYS A 54 7.716 4.012 -4.391 1.00 0.00 C ATOM 801 C CYS A 54 7.770 5.429 -3.874 1.00 0.00 C ATOM 802 O CYS A 54 7.369 5.721 -2.748 1.00 0.00 O ATOM 803 CB CYS A 54 6.531 3.842 -5.341 1.00 0.00 C ATOM 804 SG CYS A 54 4.958 3.445 -4.510 1.00 0.00 S ATOM 0 H CYS A 54 7.329 3.450 -2.408 1.00 0.00 H new ATOM 0 HA CYS A 54 8.634 3.813 -4.943 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.404 4.761 -5.914 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.762 3.051 -6.054 1.00 0.00 H new ATOM 809 N ARG A 55 8.311 6.295 -4.707 1.00 0.00 N ATOM 810 CA ARG A 55 8.480 7.682 -4.365 1.00 0.00 C ATOM 811 C ARG A 55 7.712 8.591 -5.323 1.00 0.00 C ATOM 812 O ARG A 55 8.212 9.637 -5.737 1.00 0.00 O ATOM 813 CB ARG A 55 9.969 8.008 -4.395 1.00 0.00 C ATOM 814 CG ARG A 55 10.872 6.802 -4.625 1.00 0.00 C ATOM 815 CD ARG A 55 12.285 7.065 -4.134 1.00 0.00 C ATOM 816 NE ARG A 55 12.911 5.859 -3.599 1.00 0.00 N ATOM 817 CZ ARG A 55 14.225 5.705 -3.454 1.00 0.00 C ATOM 818 NH1 ARG A 55 15.056 6.679 -3.804 1.00 0.00 N ATOM 819 NH2 ARG A 55 14.710 4.576 -2.958 1.00 0.00 N ATOM 0 H ARG A 55 8.644 6.051 -5.640 1.00 0.00 H new ATOM 0 HA ARG A 55 8.078 7.857 -3.367 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.153 8.740 -5.182 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.245 8.479 -3.451 1.00 0.00 H new ATOM 0 HG2 ARG A 55 10.461 5.935 -4.108 1.00 0.00 H new ATOM 0 HG3 ARG A 55 10.894 6.559 -5.687 1.00 0.00 H new ATOM 0 HD2 ARG A 55 12.888 7.453 -4.955 1.00 0.00 H new ATOM 0 HD3 ARG A 55 12.264 7.835 -3.363 1.00 0.00 H new ATOM 0 HE ARG A 55 12.304 5.088 -3.320 1.00 0.00 H new ATOM 0 HH11 ARG A 55 14.688 7.550 -4.186 1.00 0.00 H new ATOM 0 HH12 ARG A 55 16.062 6.556 -3.691 1.00 0.00 H new ATOM 0 HH21 ARG A 55 14.076 3.824 -2.687 1.00 0.00 H new ATOM 0 HH22 ARG A 55 15.717 4.459 -2.847 1.00 0.00 H new ATOM 833 N THR A 56 6.493 8.187 -5.672 1.00 0.00 N ATOM 834 CA THR A 56 5.662 8.971 -6.579 1.00 0.00 C ATOM 835 C THR A 56 4.275 9.199 -5.985 1.00 0.00 C ATOM 836 O THR A 56 3.779 8.386 -5.205 1.00 0.00 O ATOM 837 CB THR A 56 5.541 8.265 -7.931 1.00 0.00 C ATOM 838 OG1 THR A 56 6.600 7.341 -8.113 1.00 0.00 O ATOM 839 CG2 THR A 56 5.559 9.220 -9.106 1.00 0.00 C ATOM 0 H THR A 56 6.061 7.324 -5.341 1.00 0.00 H new ATOM 0 HA THR A 56 6.139 9.940 -6.724 1.00 0.00 H new ATOM 0 HB THR A 56 4.576 7.758 -7.907 1.00 0.00 H new ATOM 0 HG1 THR A 56 6.503 6.899 -8.982 1.00 0.00 H new ATOM 0 HG21 THR A 56 5.470 8.656 -10.035 1.00 0.00 H new ATOM 0 HG22 THR A 56 4.724 9.916 -9.022 1.00 0.00 H new ATOM 0 HG23 THR A 56 6.496 9.777 -9.108 1.00 0.00 H new ATOM 847 N ASP A 57 3.651 10.312 -6.361 1.00 0.00 N ATOM 848 CA ASP A 57 2.320 10.645 -5.867 1.00 0.00 C ATOM 849 C ASP A 57 1.300 9.608 -6.324 1.00 0.00 C ATOM 850 O ASP A 57 1.188 9.315 -7.514 1.00 0.00 O ATOM 851 CB ASP A 57 1.907 12.036 -6.354 1.00 0.00 C ATOM 852 CG ASP A 57 2.240 13.122 -5.349 1.00 0.00 C ATOM 853 OD1 ASP A 57 3.386 13.617 -5.368 1.00 0.00 O ATOM 854 OD2 ASP A 57 1.354 13.477 -4.543 1.00 0.00 O ATOM 0 H ASP A 57 4.046 10.997 -7.005 1.00 0.00 H new ATOM 0 HA ASP A 57 2.350 10.645 -4.777 1.00 0.00 H new ATOM 0 HB2 ASP A 57 2.408 12.252 -7.297 1.00 0.00 H new ATOM 0 HB3 ASP A 57 0.835 12.045 -6.553 1.00 0.00 H new ATOM 859 N ARG A 58 0.560 9.052 -5.369 1.00 0.00 N ATOM 860 CA ARG A 58 -0.448 8.043 -5.676 1.00 0.00 C ATOM 861 C ARG A 58 0.186 6.834 -6.358 1.00 0.00 C ATOM 862 O ARG A 58 -0.465 6.132 -7.131 1.00 0.00 O ATOM 863 CB ARG A 58 -1.538 8.637 -6.571 1.00 0.00 C ATOM 864 CG ARG A 58 -2.389 9.685 -5.874 1.00 0.00 C ATOM 865 CD ARG A 58 -3.562 10.120 -6.739 1.00 0.00 C ATOM 866 NE ARG A 58 -3.481 11.533 -7.102 1.00 0.00 N ATOM 867 CZ ARG A 58 -4.514 12.247 -7.540 1.00 0.00 C ATOM 868 NH1 ARG A 58 -5.710 11.686 -7.671 1.00 0.00 N ATOM 869 NH2 ARG A 58 -4.353 13.527 -7.847 1.00 0.00 N ATOM 0 H ARG A 58 0.639 9.283 -4.379 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.898 7.715 -4.739 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -1.072 9.084 -7.449 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.183 7.834 -6.926 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -2.761 9.284 -4.931 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.774 10.552 -5.632 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.589 9.514 -7.645 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -4.494 9.936 -6.205 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.578 12.000 -7.014 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -5.840 10.702 -7.435 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -6.498 12.239 -8.007 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -3.437 13.964 -7.747 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.145 14.074 -8.183 1.00 0.00 H new ATOM 883 N CYS A 59 1.462 6.600 -6.066 1.00 0.00 N ATOM 884 CA CYS A 59 2.190 5.483 -6.645 1.00 0.00 C ATOM 885 C CYS A 59 1.597 4.147 -6.202 1.00 0.00 C ATOM 886 O CYS A 59 1.691 3.149 -6.917 1.00 0.00 O ATOM 887 CB CYS A 59 3.663 5.564 -6.241 1.00 0.00 C ATOM 888 SG CYS A 59 3.974 5.219 -4.479 1.00 0.00 S ATOM 0 H CYS A 59 2.013 7.174 -5.428 1.00 0.00 H new ATOM 0 HA CYS A 59 2.106 5.544 -7.730 1.00 0.00 H new ATOM 0 HB2 CYS A 59 4.233 4.857 -6.844 1.00 0.00 H new ATOM 0 HB3 CYS A 59 4.039 6.560 -6.477 1.00 0.00 H new ATOM 893 N ASN A 60 0.990 4.137 -5.019 1.00 0.00 N ATOM 894 CA ASN A 60 0.385 2.925 -4.479 1.00 0.00 C ATOM 895 C ASN A 60 -1.116 2.896 -4.749 1.00 0.00 C ATOM 896 O ASN A 60 -1.884 2.324 -3.976 1.00 0.00 O ATOM 897 CB ASN A 60 0.645 2.832 -2.974 1.00 0.00 C ATOM 898 CG ASN A 60 0.269 4.106 -2.244 1.00 0.00 C ATOM 899 OD1 ASN A 60 -0.198 5.069 -2.851 1.00 0.00 O ATOM 900 ND2 ASN A 60 0.473 4.117 -0.932 1.00 0.00 N ATOM 0 H ASN A 60 0.904 4.955 -4.416 1.00 0.00 H new ATOM 0 HA ASN A 60 0.840 2.068 -4.976 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.077 1.998 -2.561 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.700 2.616 -2.803 1.00 0.00 H new ATOM 0 HD21 ASN A 60 0.240 4.947 -0.387 1.00 0.00 H new ATOM 0 HD22 ASN A 60 0.863 3.296 -0.470 1.00 0.00 H new ATOM 907 N ASN A 61 -1.528 3.516 -5.851 1.00 0.00 N ATOM 908 CA ASN A 61 -2.933 3.562 -6.222 1.00 0.00 C ATOM 909 C ASN A 61 -3.437 2.180 -6.623 1.00 0.00 C ATOM 910 O ASN A 61 -4.542 2.099 -7.202 1.00 0.00 O ATOM 911 CB ASN A 61 -3.136 4.548 -7.371 1.00 0.00 C ATOM 912 CG ASN A 61 -2.200 4.282 -8.535 1.00 0.00 C ATOM 913 OD1 ASN A 61 -1.034 3.936 -8.345 1.00 0.00 O ATOM 914 ND2 ASN A 61 -2.709 4.446 -9.751 1.00 0.00 N ATOM 915 OXT ASN A 61 -2.724 1.190 -6.356 1.00 0.00 O ATOM 0 H ASN A 61 -0.905 3.994 -6.502 1.00 0.00 H new ATOM 0 HA ASN A 61 -3.506 3.895 -5.357 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -4.168 4.490 -7.718 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -2.979 5.563 -7.007 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -2.128 4.284 -10.573 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -3.681 4.734 -9.862 1.00 0.00 H new TER 922 ASN A 61