USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 355 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 37 THR OG1 : rot 59:sc= -0.231 USER MOD Set 1.2: A 38 SER OG : rot 180:sc= 0.174 USER MOD Single : A 3 ASN : amide:sc= -0.4 K(o=-0.4,f=-3.4!) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 5 HIS : no HD1:sc= -0.964 X(o=-0.96,f=-0.59) USER MOD Single : A 9 SER OG : rot 180:sc= 0.148 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 165:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.159 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= -0.306 K(o=-0.31,f=-3.6!) USER MOD Single : A 41 SER OG : rot 4:sc= 1.1 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.157 K(o=-0.16,f=-2.8!) USER MOD Single : A 47 ASN : amide:sc= -0.138 X(o=-0.14,f=0) USER MOD Single : A 48 TYR OH : rot -172:sc= -0.378 USER MOD Single : A 50 ASN : amide:sc= -0.414 K(o=-0.41,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 7.646 3.641 -2.897 1.00 0.00 N ATOM 24 CA VAL A 2 7.265 4.604 -1.825 1.00 0.00 C ATOM 25 C VAL A 2 8.074 5.891 -1.982 1.00 0.00 C ATOM 26 O VAL A 2 8.709 6.354 -1.056 1.00 0.00 O ATOM 27 CB VAL A 2 7.539 3.991 -0.447 1.00 0.00 C ATOM 28 CG1 VAL A 2 6.298 3.233 0.029 1.00 0.00 C ATOM 29 CG2 VAL A 2 8.724 3.025 -0.533 1.00 0.00 C ATOM 0 HA VAL A 2 6.202 4.829 -1.910 1.00 0.00 H new ATOM 0 HB VAL A 2 7.776 4.787 0.259 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.492 2.797 1.009 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.456 3.921 0.098 1.00 0.00 H new ATOM 0 HG13 VAL A 2 6.061 2.440 -0.681 1.00 0.00 H new ATOM 0 HG21 VAL A 2 8.913 2.593 0.450 1.00 0.00 H new ATOM 0 HG22 VAL A 2 8.494 2.229 -1.241 1.00 0.00 H new ATOM 0 HG23 VAL A 2 9.610 3.564 -0.869 1.00 0.00 H new ATOM 39 N ASN A 3 8.056 6.473 -3.149 1.00 0.00 N ATOM 40 CA ASN A 3 8.820 7.732 -3.368 1.00 0.00 C ATOM 41 C ASN A 3 7.860 8.841 -3.803 1.00 0.00 C ATOM 42 O ASN A 3 8.109 10.010 -3.587 1.00 0.00 O ATOM 43 CB ASN A 3 9.872 7.509 -4.456 1.00 0.00 C ATOM 44 CG ASN A 3 11.270 7.600 -3.841 1.00 0.00 C ATOM 45 OD1 ASN A 3 11.431 8.091 -2.742 1.00 0.00 O ATOM 46 ND2 ASN A 3 12.295 7.144 -4.510 1.00 0.00 N ATOM 0 H ASN A 3 7.544 6.130 -3.962 1.00 0.00 H new ATOM 0 HA ASN A 3 9.315 8.023 -2.441 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.730 6.533 -4.919 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.760 8.255 -5.243 1.00 0.00 H new ATOM 0 HD21 ASN A 3 13.231 7.200 -4.109 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.159 6.732 -5.433 1.00 0.00 H new ATOM 53 N GLN A 4 6.763 8.483 -4.412 1.00 0.00 N ATOM 54 CA GLN A 4 5.788 9.518 -4.857 1.00 0.00 C ATOM 55 C GLN A 4 4.367 9.058 -4.526 1.00 0.00 C ATOM 56 O GLN A 4 4.164 8.087 -3.825 1.00 0.00 O ATOM 57 CB GLN A 4 5.915 9.728 -6.367 1.00 0.00 C ATOM 58 CG GLN A 4 7.386 9.935 -6.735 1.00 0.00 C ATOM 59 CD GLN A 4 7.595 9.573 -8.207 1.00 0.00 C ATOM 60 OE1 GLN A 4 6.716 9.767 -9.023 1.00 0.00 O ATOM 61 NE2 GLN A 4 8.731 9.054 -8.583 1.00 0.00 N ATOM 0 H GLN A 4 6.500 7.520 -4.620 1.00 0.00 H new ATOM 0 HA GLN A 4 5.997 10.455 -4.341 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.515 8.865 -6.899 1.00 0.00 H new ATOM 0 HB3 GLN A 4 5.328 10.593 -6.675 1.00 0.00 H new ATOM 0 HG2 GLN A 4 7.674 10.971 -6.559 1.00 0.00 H new ATOM 0 HG3 GLN A 4 8.022 9.315 -6.102 1.00 0.00 H new ATOM 0 HE21 GLN A 4 9.469 8.891 -7.898 1.00 0.00 H new ATOM 0 HE22 GLN A 4 8.881 8.811 -9.562 1.00 0.00 H new ATOM 70 N HIS A 5 3.380 9.753 -5.023 1.00 0.00 N ATOM 71 CA HIS A 5 1.971 9.362 -4.735 1.00 0.00 C ATOM 72 C HIS A 5 1.694 7.966 -5.295 1.00 0.00 C ATOM 73 O HIS A 5 2.300 7.538 -6.258 1.00 0.00 O ATOM 74 CB HIS A 5 1.023 10.373 -5.383 1.00 0.00 C ATOM 75 CG HIS A 5 1.593 11.757 -5.236 1.00 0.00 C ATOM 76 ND1 HIS A 5 2.152 12.423 -6.306 1.00 0.00 N ATOM 77 CD2 HIS A 5 1.690 12.579 -4.147 1.00 0.00 C ATOM 78 CE1 HIS A 5 2.566 13.611 -5.845 1.00 0.00 C ATOM 79 NE2 HIS A 5 2.304 13.752 -4.529 1.00 0.00 N ATOM 0 H HIS A 5 3.489 10.575 -5.617 1.00 0.00 H new ATOM 0 HA HIS A 5 1.812 9.351 -3.657 1.00 0.00 H new ATOM 0 HB2 HIS A 5 0.885 10.135 -6.438 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.041 10.320 -4.913 1.00 0.00 H new ATOM 0 HD2 HIS A 5 1.342 12.347 -3.151 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.049 14.362 -6.452 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.516 14.558 -3.940 1.00 0.00 H new ATOM 87 N LEU A 6 0.780 7.251 -4.696 1.00 0.00 N ATOM 88 CA LEU A 6 0.457 5.881 -5.189 1.00 0.00 C ATOM 89 C LEU A 6 -0.962 5.868 -5.745 1.00 0.00 C ATOM 90 O LEU A 6 -1.187 5.677 -6.924 1.00 0.00 O ATOM 91 CB LEU A 6 0.531 4.883 -4.032 1.00 0.00 C ATOM 92 CG LEU A 6 1.984 4.592 -3.661 1.00 0.00 C ATOM 93 CD1 LEU A 6 2.626 3.717 -4.740 1.00 0.00 C ATOM 94 CD2 LEU A 6 2.765 5.904 -3.540 1.00 0.00 C ATOM 0 H LEU A 6 0.242 7.557 -3.885 1.00 0.00 H new ATOM 0 HA LEU A 6 1.172 5.604 -5.964 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.003 5.283 -3.166 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.030 3.957 -4.312 1.00 0.00 H new ATOM 0 HG LEU A 6 2.008 4.069 -2.705 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.662 3.511 -4.472 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.079 2.778 -4.820 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.595 4.238 -5.697 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.800 5.688 -3.275 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.737 6.433 -4.492 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.315 6.526 -2.766 1.00 0.00 H new ATOM 106 N CYS A 7 -1.920 6.060 -4.889 1.00 0.00 N ATOM 107 CA CYS A 7 -3.339 6.053 -5.332 1.00 0.00 C ATOM 108 C CYS A 7 -3.708 4.642 -5.794 1.00 0.00 C ATOM 109 O CYS A 7 -2.996 4.042 -6.572 1.00 0.00 O ATOM 110 CB CYS A 7 -3.527 7.040 -6.483 1.00 0.00 C ATOM 111 SG CYS A 7 -4.904 8.153 -6.100 1.00 0.00 S ATOM 0 H CYS A 7 -1.781 6.223 -3.892 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.984 6.350 -4.505 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.613 7.614 -6.638 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.727 6.502 -7.410 1.00 0.00 H new ATOM 116 N GLY A 8 -4.815 4.129 -5.302 1.00 0.00 N ATOM 117 CA GLY A 8 -5.295 2.748 -5.663 1.00 0.00 C ATOM 118 C GLY A 8 -4.446 2.119 -6.773 1.00 0.00 C ATOM 119 O GLY A 8 -3.771 1.131 -6.566 1.00 0.00 O ATOM 0 H GLY A 8 -5.423 4.622 -4.648 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.266 2.111 -4.779 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.335 2.798 -5.986 1.00 0.00 H new ATOM 123 N SER A 9 -4.480 2.680 -7.949 1.00 0.00 N ATOM 124 CA SER A 9 -3.680 2.110 -9.070 1.00 0.00 C ATOM 125 C SER A 9 -2.280 1.737 -8.576 1.00 0.00 C ATOM 126 O SER A 9 -1.957 0.575 -8.418 1.00 0.00 O ATOM 127 CB SER A 9 -3.564 3.143 -10.192 1.00 0.00 C ATOM 128 OG SER A 9 -4.218 4.341 -9.799 1.00 0.00 O ATOM 0 H SER A 9 -5.027 3.509 -8.183 1.00 0.00 H new ATOM 0 HA SER A 9 -4.178 1.216 -9.445 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.515 3.343 -10.410 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.011 2.754 -11.107 1.00 0.00 H new ATOM 0 HG SER A 9 -4.143 5.005 -10.516 1.00 0.00 H new ATOM 134 N ASP A 10 -1.442 2.708 -8.340 1.00 0.00 N ATOM 135 CA ASP A 10 -0.061 2.402 -7.868 1.00 0.00 C ATOM 136 C ASP A 10 -0.104 1.859 -6.436 1.00 0.00 C ATOM 137 O ASP A 10 0.863 1.312 -5.945 1.00 0.00 O ATOM 138 CB ASP A 10 0.784 3.677 -7.900 1.00 0.00 C ATOM 139 CG ASP A 10 0.660 4.340 -9.274 1.00 0.00 C ATOM 140 OD1 ASP A 10 0.740 3.629 -10.263 1.00 0.00 O ATOM 141 OD2 ASP A 10 0.489 5.547 -9.314 1.00 0.00 O ATOM 0 H ASP A 10 -1.653 3.700 -8.453 1.00 0.00 H new ATOM 0 HA ASP A 10 0.380 1.651 -8.523 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.453 4.365 -7.122 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.827 3.439 -7.692 1.00 0.00 H new ATOM 146 N LEU A 11 -1.210 2.011 -5.757 1.00 0.00 N ATOM 147 CA LEU A 11 -1.292 1.508 -4.355 1.00 0.00 C ATOM 148 C LEU A 11 -1.491 -0.010 -4.354 1.00 0.00 C ATOM 149 O LEU A 11 -0.696 -0.743 -3.803 1.00 0.00 O ATOM 150 CB LEU A 11 -2.459 2.184 -3.628 1.00 0.00 C ATOM 151 CG LEU A 11 -1.929 3.338 -2.774 1.00 0.00 C ATOM 152 CD1 LEU A 11 -3.051 3.894 -1.906 1.00 0.00 C ATOM 153 CD2 LEU A 11 -0.798 2.838 -1.870 1.00 0.00 C ATOM 0 H LEU A 11 -2.056 2.459 -6.110 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.362 1.745 -3.838 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.185 2.556 -4.351 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.978 1.460 -2.999 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.552 4.121 -3.432 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.669 4.715 -1.300 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.858 4.258 -2.543 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.430 3.107 -1.254 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.424 3.664 -1.264 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.175 2.051 -1.217 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.011 2.443 -2.484 1.00 0.00 H new ATOM 165 N VAL A 12 -2.541 -0.495 -4.961 1.00 0.00 N ATOM 166 CA VAL A 12 -2.755 -1.969 -4.975 1.00 0.00 C ATOM 167 C VAL A 12 -1.692 -2.618 -5.868 1.00 0.00 C ATOM 168 O VAL A 12 -1.121 -3.636 -5.531 1.00 0.00 O ATOM 169 CB VAL A 12 -4.170 -2.293 -5.487 1.00 0.00 C ATOM 170 CG1 VAL A 12 -5.123 -1.166 -5.093 1.00 0.00 C ATOM 171 CG2 VAL A 12 -4.168 -2.440 -7.011 1.00 0.00 C ATOM 0 H VAL A 12 -3.251 0.058 -5.442 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.664 -2.366 -3.964 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.497 -3.232 -5.041 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.126 -1.394 -5.455 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.142 -1.069 -4.008 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.782 -0.230 -5.535 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.176 -2.669 -7.356 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.832 -1.508 -7.466 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.494 -3.248 -7.298 1.00 0.00 H new ATOM 181 N GLU A 13 -1.412 -2.026 -7.000 1.00 0.00 N ATOM 182 CA GLU A 13 -0.375 -2.603 -7.898 1.00 0.00 C ATOM 183 C GLU A 13 0.936 -2.706 -7.120 1.00 0.00 C ATOM 184 O GLU A 13 1.782 -3.528 -7.407 1.00 0.00 O ATOM 185 CB GLU A 13 -0.186 -1.699 -9.119 1.00 0.00 C ATOM 186 CG GLU A 13 0.176 -2.554 -10.336 1.00 0.00 C ATOM 187 CD GLU A 13 1.344 -1.909 -11.085 1.00 0.00 C ATOM 188 OE1 GLU A 13 1.732 -0.815 -10.709 1.00 0.00 O ATOM 189 OE2 GLU A 13 1.830 -2.520 -12.022 1.00 0.00 O ATOM 0 H GLU A 13 -1.856 -1.172 -7.338 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.684 -3.591 -8.240 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.100 -1.138 -9.314 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.601 -0.970 -8.927 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.446 -3.561 -10.019 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.686 -2.648 -10.997 1.00 0.00 H new ATOM 196 N ALA A 14 1.098 -1.887 -6.118 1.00 0.00 N ATOM 197 CA ALA A 14 2.334 -1.948 -5.300 1.00 0.00 C ATOM 198 C ALA A 14 2.148 -3.050 -4.269 1.00 0.00 C ATOM 199 O ALA A 14 2.868 -4.023 -4.274 1.00 0.00 O ATOM 200 CB ALA A 14 2.574 -0.607 -4.602 1.00 0.00 C ATOM 0 H ALA A 14 0.424 -1.177 -5.832 1.00 0.00 H new ATOM 0 HA ALA A 14 3.198 -2.156 -5.931 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.484 -0.665 -4.005 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.680 0.179 -5.350 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.729 -0.378 -3.953 1.00 0.00 H new ATOM 206 N LEU A 15 1.161 -2.931 -3.405 1.00 0.00 N ATOM 207 CA LEU A 15 0.912 -4.013 -2.413 1.00 0.00 C ATOM 208 C LEU A 15 1.059 -5.336 -3.160 1.00 0.00 C ATOM 209 O LEU A 15 1.507 -6.333 -2.630 1.00 0.00 O ATOM 210 CB LEU A 15 -0.505 -3.889 -1.851 1.00 0.00 C ATOM 211 CG LEU A 15 -0.630 -2.585 -1.061 1.00 0.00 C ATOM 212 CD1 LEU A 15 -1.968 -1.917 -1.385 1.00 0.00 C ATOM 213 CD2 LEU A 15 -0.563 -2.892 0.437 1.00 0.00 C ATOM 0 H LEU A 15 0.526 -2.135 -3.350 1.00 0.00 H new ATOM 0 HA LEU A 15 1.612 -3.951 -1.580 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.232 -3.906 -2.663 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.727 -4.739 -1.207 1.00 0.00 H new ATOM 0 HG LEU A 15 0.185 -1.914 -1.334 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.057 -0.988 -0.822 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.018 -1.701 -2.452 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.784 -2.586 -1.112 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.652 -1.965 1.003 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.379 -3.562 0.708 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.390 -3.368 0.669 1.00 0.00 H new ATOM 225 N TYR A 16 0.725 -5.312 -4.426 1.00 0.00 N ATOM 226 CA TYR A 16 0.879 -6.516 -5.275 1.00 0.00 C ATOM 227 C TYR A 16 2.377 -6.827 -5.344 1.00 0.00 C ATOM 228 O TYR A 16 2.823 -7.890 -4.960 1.00 0.00 O ATOM 229 CB TYR A 16 0.327 -6.208 -6.682 1.00 0.00 C ATOM 230 CG TYR A 16 1.116 -6.945 -7.745 1.00 0.00 C ATOM 231 CD1 TYR A 16 1.118 -8.343 -7.765 1.00 0.00 C ATOM 232 CD2 TYR A 16 1.841 -6.228 -8.708 1.00 0.00 C ATOM 233 CE1 TYR A 16 1.843 -9.031 -8.747 1.00 0.00 C ATOM 234 CE2 TYR A 16 2.567 -6.915 -9.692 1.00 0.00 C ATOM 235 CZ TYR A 16 2.567 -8.317 -9.712 1.00 0.00 C ATOM 236 OH TYR A 16 3.279 -8.993 -10.682 1.00 0.00 O ATOM 0 H TYR A 16 0.348 -4.495 -4.907 1.00 0.00 H new ATOM 0 HA TYR A 16 0.335 -7.369 -4.870 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.723 -6.497 -6.737 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.372 -5.135 -6.868 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.560 -8.894 -7.022 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.840 -5.148 -8.692 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.844 -10.111 -8.760 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.126 -6.364 -10.434 1.00 0.00 H new ATOM 0 HH TYR A 16 3.722 -8.348 -11.272 1.00 0.00 H new ATOM 246 N LEU A 17 3.156 -5.884 -5.812 1.00 0.00 N ATOM 247 CA LEU A 17 4.630 -6.101 -5.887 1.00 0.00 C ATOM 248 C LEU A 17 5.170 -6.223 -4.462 1.00 0.00 C ATOM 249 O LEU A 17 6.151 -6.891 -4.204 1.00 0.00 O ATOM 250 CB LEU A 17 5.287 -4.907 -6.587 1.00 0.00 C ATOM 251 CG LEU A 17 6.272 -5.408 -7.645 1.00 0.00 C ATOM 252 CD1 LEU A 17 7.251 -6.396 -7.009 1.00 0.00 C ATOM 253 CD2 LEU A 17 5.501 -6.108 -8.766 1.00 0.00 C ATOM 0 H LEU A 17 2.834 -4.975 -6.145 1.00 0.00 H new ATOM 0 HA LEU A 17 4.851 -7.007 -6.451 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.525 -4.282 -7.053 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.807 -4.286 -5.857 1.00 0.00 H new ATOM 0 HG LEU A 17 6.825 -4.562 -8.053 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.952 -6.751 -7.765 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.801 -5.900 -6.209 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.699 -7.242 -6.599 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.201 -6.466 -9.521 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.948 -6.953 -8.355 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.804 -5.405 -9.222 1.00 0.00 H new ATOM 265 N VAL A 18 4.512 -5.582 -3.538 1.00 0.00 N ATOM 266 CA VAL A 18 4.931 -5.639 -2.111 1.00 0.00 C ATOM 267 C VAL A 18 4.894 -7.088 -1.643 1.00 0.00 C ATOM 268 O VAL A 18 5.821 -7.592 -1.041 1.00 0.00 O ATOM 269 CB VAL A 18 3.938 -4.820 -1.285 1.00 0.00 C ATOM 270 CG1 VAL A 18 4.210 -5.002 0.203 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.066 -3.340 -1.638 1.00 0.00 C ATOM 0 H VAL A 18 3.686 -5.010 -3.715 1.00 0.00 H new ATOM 0 HA VAL A 18 5.939 -5.241 -1.993 1.00 0.00 H new ATOM 0 HB VAL A 18 2.930 -5.168 -1.512 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.495 -4.413 0.778 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.107 -6.055 0.466 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.222 -4.668 0.431 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.356 -2.762 -1.046 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.079 -3.001 -1.422 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.854 -3.199 -2.698 1.00 0.00 H new ATOM 281 N CYS A 19 3.817 -7.753 -1.922 1.00 0.00 N ATOM 282 CA CYS A 19 3.677 -9.177 -1.506 1.00 0.00 C ATOM 283 C CYS A 19 3.900 -10.086 -2.717 1.00 0.00 C ATOM 284 O CYS A 19 4.921 -10.733 -2.841 1.00 0.00 O ATOM 285 CB CYS A 19 2.273 -9.408 -0.943 1.00 0.00 C ATOM 286 SG CYS A 19 2.393 -9.833 0.813 1.00 0.00 S ATOM 0 H CYS A 19 3.016 -7.371 -2.426 1.00 0.00 H new ATOM 0 HA CYS A 19 4.417 -9.407 -0.739 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.666 -8.512 -1.071 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.777 -10.210 -1.490 1.00 0.00 H new ATOM 291 N GLY A 20 2.952 -10.137 -3.614 1.00 0.00 N ATOM 292 CA GLY A 20 3.109 -10.999 -4.820 1.00 0.00 C ATOM 293 C GLY A 20 2.589 -12.409 -4.526 1.00 0.00 C ATOM 294 O GLY A 20 2.154 -13.115 -5.413 1.00 0.00 O ATOM 0 H GLY A 20 2.075 -9.618 -3.563 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.562 -10.568 -5.659 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.158 -11.043 -5.112 1.00 0.00 H new ATOM 298 N GLU A 21 2.635 -12.828 -3.292 1.00 0.00 N ATOM 299 CA GLU A 21 2.146 -14.196 -2.957 1.00 0.00 C ATOM 300 C GLU A 21 0.617 -14.194 -2.905 1.00 0.00 C ATOM 301 O GLU A 21 -0.034 -15.000 -3.541 1.00 0.00 O ATOM 302 CB GLU A 21 2.706 -14.621 -1.600 1.00 0.00 C ATOM 303 CG GLU A 21 2.455 -16.116 -1.395 1.00 0.00 C ATOM 304 CD GLU A 21 3.525 -16.690 -0.464 1.00 0.00 C ATOM 305 OE1 GLU A 21 4.606 -16.982 -0.947 1.00 0.00 O ATOM 306 OE2 GLU A 21 3.244 -16.827 0.716 1.00 0.00 O ATOM 0 H GLU A 21 2.988 -12.286 -2.504 1.00 0.00 H new ATOM 0 HA GLU A 21 2.480 -14.898 -3.721 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.774 -14.410 -1.552 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.232 -14.048 -0.803 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.464 -16.274 -0.969 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.476 -16.634 -2.354 1.00 0.00 H new ATOM 313 N ARG A 22 0.039 -13.295 -2.159 1.00 0.00 N ATOM 314 CA ARG A 22 -1.447 -13.247 -2.076 1.00 0.00 C ATOM 315 C ARG A 22 -1.946 -11.928 -2.666 1.00 0.00 C ATOM 316 O ARG A 22 -3.098 -11.570 -2.528 1.00 0.00 O ATOM 317 CB ARG A 22 -1.886 -13.351 -0.614 1.00 0.00 C ATOM 318 CG ARG A 22 -2.961 -14.431 -0.487 1.00 0.00 C ATOM 319 CD ARG A 22 -3.062 -14.882 0.969 1.00 0.00 C ATOM 320 NE ARG A 22 -2.331 -16.168 1.141 1.00 0.00 N ATOM 321 CZ ARG A 22 -2.924 -17.186 1.699 1.00 0.00 C ATOM 322 NH1 ARG A 22 -3.297 -17.118 2.948 1.00 0.00 N ATOM 323 NH2 ARG A 22 -3.144 -18.272 1.010 1.00 0.00 N ATOM 0 H ARG A 22 0.529 -12.593 -1.605 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.868 -14.081 -2.638 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.032 -13.595 0.018 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.274 -12.393 -0.269 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.922 -14.044 -0.826 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.716 -15.280 -1.125 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.641 -14.121 1.627 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.108 -15.005 1.251 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.366 -16.252 0.822 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.124 -16.269 3.486 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.761 -17.914 3.386 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.852 -18.325 0.034 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.608 -19.068 1.447 1.00 0.00 H new ATOM 337 N GLY A 23 -1.085 -11.202 -3.325 1.00 0.00 N ATOM 338 CA GLY A 23 -1.508 -9.907 -3.925 1.00 0.00 C ATOM 339 C GLY A 23 -2.332 -9.116 -2.910 1.00 0.00 C ATOM 340 O GLY A 23 -3.367 -8.570 -3.232 1.00 0.00 O ATOM 0 H GLY A 23 -0.107 -11.450 -3.473 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.633 -9.331 -4.226 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.096 -10.087 -4.825 1.00 0.00 H new ATOM 344 N PHE A 24 -1.877 -9.050 -1.686 1.00 0.00 N ATOM 345 CA PHE A 24 -2.628 -8.293 -0.642 1.00 0.00 C ATOM 346 C PHE A 24 -4.127 -8.557 -0.783 1.00 0.00 C ATOM 347 O PHE A 24 -4.550 -9.472 -1.462 1.00 0.00 O ATOM 348 CB PHE A 24 -2.349 -6.796 -0.795 1.00 0.00 C ATOM 349 CG PHE A 24 -2.845 -6.320 -2.140 1.00 0.00 C ATOM 350 CD1 PHE A 24 -4.169 -5.885 -2.286 1.00 0.00 C ATOM 351 CD2 PHE A 24 -1.979 -6.311 -3.244 1.00 0.00 C ATOM 352 CE1 PHE A 24 -4.627 -5.444 -3.534 1.00 0.00 C ATOM 353 CE2 PHE A 24 -2.439 -5.871 -4.490 1.00 0.00 C ATOM 354 CZ PHE A 24 -3.761 -5.438 -4.636 1.00 0.00 C ATOM 0 H PHE A 24 -1.015 -9.489 -1.364 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.302 -8.623 0.344 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.843 -6.241 0.003 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.280 -6.604 -0.702 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.836 -5.890 -1.437 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -0.958 -6.644 -3.132 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -5.647 -5.109 -3.647 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -1.773 -5.866 -5.340 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.115 -5.099 -5.598 1.00 0.00 H new ATOM 364 N PHE A 25 -4.935 -7.766 -0.136 1.00 0.00 N ATOM 365 CA PHE A 25 -6.408 -7.972 -0.228 1.00 0.00 C ATOM 366 C PHE A 25 -7.126 -6.654 0.072 1.00 0.00 C ATOM 367 O PHE A 25 -7.315 -6.284 1.215 1.00 0.00 O ATOM 368 CB PHE A 25 -6.840 -9.035 0.785 1.00 0.00 C ATOM 369 CG PHE A 25 -6.540 -8.551 2.183 1.00 0.00 C ATOM 370 CD1 PHE A 25 -5.214 -8.480 2.631 1.00 0.00 C ATOM 371 CD2 PHE A 25 -7.587 -8.175 3.035 1.00 0.00 C ATOM 372 CE1 PHE A 25 -4.936 -8.032 3.929 1.00 0.00 C ATOM 373 CE2 PHE A 25 -7.308 -7.726 4.333 1.00 0.00 C ATOM 374 CZ PHE A 25 -5.983 -7.655 4.780 1.00 0.00 C ATOM 0 H PHE A 25 -4.641 -6.986 0.452 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.667 -8.305 -1.233 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.905 -9.240 0.681 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.315 -9.971 0.592 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.406 -8.771 1.976 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -8.609 -8.231 2.691 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.914 -7.977 4.274 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -8.115 -7.435 4.989 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.768 -7.310 5.781 1.00 0.00 H new ATOM 384 N TYR A 26 -7.525 -5.941 -0.947 1.00 0.00 N ATOM 385 CA TYR A 26 -8.228 -4.645 -0.726 1.00 0.00 C ATOM 386 C TYR A 26 -9.678 -4.915 -0.312 1.00 0.00 C ATOM 387 O TYR A 26 -10.366 -5.717 -0.911 1.00 0.00 O ATOM 388 CB TYR A 26 -8.209 -3.832 -2.023 1.00 0.00 C ATOM 389 CG TYR A 26 -7.385 -2.584 -1.823 1.00 0.00 C ATOM 390 CD1 TYR A 26 -7.987 -1.423 -1.320 1.00 0.00 C ATOM 391 CD2 TYR A 26 -6.020 -2.586 -2.140 1.00 0.00 C ATOM 392 CE1 TYR A 26 -7.222 -0.263 -1.133 1.00 0.00 C ATOM 393 CE2 TYR A 26 -5.257 -1.426 -1.955 1.00 0.00 C ATOM 394 CZ TYR A 26 -5.857 -0.265 -1.451 1.00 0.00 C ATOM 395 OH TYR A 26 -5.105 0.877 -1.266 1.00 0.00 O ATOM 0 H TYR A 26 -7.394 -6.201 -1.925 1.00 0.00 H new ATOM 0 HA TYR A 26 -7.725 -4.086 0.063 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -7.792 -4.430 -2.833 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.226 -3.567 -2.313 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.039 -1.422 -1.077 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.557 -3.482 -2.527 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.685 0.632 -0.744 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.205 -1.427 -2.201 1.00 0.00 H new ATOM 0 HH TYR A 26 -4.152 0.650 -1.301 1.00 0.00 H new ATOM 405 N THR A 27 -10.147 -4.250 0.711 1.00 0.00 N ATOM 406 CA THR A 27 -11.551 -4.469 1.164 1.00 0.00 C ATOM 407 C THR A 27 -12.358 -3.178 0.999 1.00 0.00 C ATOM 408 O THR A 27 -12.907 -2.910 -0.050 1.00 0.00 O ATOM 409 CB THR A 27 -11.553 -4.887 2.636 1.00 0.00 C ATOM 410 OG1 THR A 27 -10.602 -4.111 3.349 1.00 0.00 O ATOM 411 CG2 THR A 27 -11.195 -6.371 2.748 1.00 0.00 C ATOM 0 H THR A 27 -9.618 -3.565 1.252 1.00 0.00 H new ATOM 0 HA THR A 27 -12.004 -5.255 0.560 1.00 0.00 H new ATOM 0 HB THR A 27 -12.544 -4.723 3.059 1.00 0.00 H new ATOM 0 HG1 THR A 27 -10.604 -4.377 4.292 1.00 0.00 H new ATOM 0 HG21 THR A 27 -11.197 -6.668 3.797 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.928 -6.964 2.202 1.00 0.00 H new ATOM 0 HG23 THR A 27 -10.205 -6.539 2.325 1.00 0.00 H new ATOM 419 N ASP A 28 -12.437 -2.376 2.028 1.00 0.00 N ATOM 420 CA ASP A 28 -13.213 -1.105 1.923 1.00 0.00 C ATOM 421 C ASP A 28 -12.246 0.067 1.760 1.00 0.00 C ATOM 422 O ASP A 28 -12.628 1.218 1.849 1.00 0.00 O ATOM 423 CB ASP A 28 -14.071 -0.888 3.180 1.00 0.00 C ATOM 424 CG ASP A 28 -13.668 -1.870 4.283 1.00 0.00 C ATOM 425 OD1 ASP A 28 -12.793 -1.530 5.062 1.00 0.00 O ATOM 426 OD2 ASP A 28 -14.243 -2.947 4.329 1.00 0.00 O ATOM 0 H ASP A 28 -11.999 -2.545 2.934 1.00 0.00 H new ATOM 0 HA ASP A 28 -13.872 -1.168 1.057 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -13.952 0.136 3.536 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -15.125 -1.020 2.935 1.00 0.00 H new ATOM 431 N LYS A 29 -10.995 -0.213 1.513 1.00 0.00 N ATOM 432 CA LYS A 29 -10.002 0.874 1.334 1.00 0.00 C ATOM 433 C LYS A 29 -9.881 1.707 2.603 1.00 0.00 C ATOM 434 O LYS A 29 -9.960 2.918 2.560 1.00 0.00 O ATOM 435 CB LYS A 29 -10.414 1.804 0.197 1.00 0.00 C ATOM 436 CG LYS A 29 -11.205 1.035 -0.864 1.00 0.00 C ATOM 437 CD LYS A 29 -11.471 1.957 -2.056 1.00 0.00 C ATOM 438 CE LYS A 29 -12.253 3.187 -1.584 1.00 0.00 C ATOM 439 NZ LYS A 29 -12.911 3.837 -2.752 1.00 0.00 N ATOM 0 H LYS A 29 -10.620 -1.158 1.428 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.047 0.403 1.102 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.019 2.621 0.589 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.528 2.251 -0.254 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.647 0.156 -1.186 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.147 0.679 -0.446 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.529 2.264 -2.510 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.036 1.425 -2.822 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.002 2.894 -0.848 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.582 3.891 -1.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.442 4.672 -2.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.188 4.130 -3.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.564 3.164 -3.202 1.00 0.00 H new ATOM 453 N GLY A 30 -9.634 1.095 3.726 1.00 0.00 N ATOM 454 CA GLY A 30 -9.449 1.912 4.954 1.00 0.00 C ATOM 455 C GLY A 30 -8.283 2.870 4.689 1.00 0.00 C ATOM 456 O GLY A 30 -8.053 3.817 5.418 1.00 0.00 O ATOM 0 H GLY A 30 -9.554 0.085 3.846 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.358 2.467 5.187 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.236 1.274 5.812 1.00 0.00 H new ATOM 460 N ILE A 31 -7.548 2.616 3.631 1.00 0.00 N ATOM 461 CA ILE A 31 -6.395 3.468 3.263 1.00 0.00 C ATOM 462 C ILE A 31 -6.659 4.032 1.854 1.00 0.00 C ATOM 463 O ILE A 31 -7.784 4.039 1.401 1.00 0.00 O ATOM 464 CB ILE A 31 -5.147 2.575 3.272 1.00 0.00 C ATOM 465 CG1 ILE A 31 -3.880 3.435 3.326 1.00 0.00 C ATOM 466 CG2 ILE A 31 -5.139 1.701 2.012 1.00 0.00 C ATOM 467 CD1 ILE A 31 -3.111 3.130 4.613 1.00 0.00 C ATOM 0 H ILE A 31 -7.712 1.832 2.999 1.00 0.00 H new ATOM 0 HA ILE A 31 -6.251 4.298 3.955 1.00 0.00 H new ATOM 0 HB ILE A 31 -5.168 1.936 4.155 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.253 3.232 2.458 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.143 4.492 3.289 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -4.253 1.065 2.016 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -6.033 1.078 1.996 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.125 2.338 1.128 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.210 3.742 4.652 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.740 3.355 5.475 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.835 2.076 4.631 1.00 0.00 H new ATOM 479 N VAL A 32 -5.645 4.505 1.166 1.00 0.00 N ATOM 480 CA VAL A 32 -5.836 5.066 -0.205 1.00 0.00 C ATOM 481 C VAL A 32 -6.158 6.556 -0.093 1.00 0.00 C ATOM 482 O VAL A 32 -6.000 7.308 -1.033 1.00 0.00 O ATOM 483 CB VAL A 32 -6.955 4.304 -0.948 1.00 0.00 C ATOM 484 CG1 VAL A 32 -8.283 5.072 -0.882 1.00 0.00 C ATOM 485 CG2 VAL A 32 -6.550 4.122 -2.413 1.00 0.00 C ATOM 0 H VAL A 32 -4.683 4.525 1.503 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.920 4.946 -0.784 1.00 0.00 H new ATOM 0 HB VAL A 32 -7.093 3.335 -0.468 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -9.053 4.513 -1.413 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -8.579 5.198 0.159 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.161 6.051 -1.345 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -7.336 3.584 -2.944 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -6.403 5.099 -2.874 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -5.622 3.553 -2.466 1.00 0.00 H new ATOM 495 N GLU A 33 -6.597 6.988 1.055 1.00 0.00 N ATOM 496 CA GLU A 33 -6.911 8.429 1.225 1.00 0.00 C ATOM 497 C GLU A 33 -5.728 9.121 1.906 1.00 0.00 C ATOM 498 O GLU A 33 -5.777 10.294 2.221 1.00 0.00 O ATOM 499 CB GLU A 33 -8.169 8.588 2.081 1.00 0.00 C ATOM 500 CG GLU A 33 -9.129 9.565 1.399 1.00 0.00 C ATOM 501 CD GLU A 33 -10.211 9.997 2.391 1.00 0.00 C ATOM 502 OE1 GLU A 33 -10.932 9.134 2.864 1.00 0.00 O ATOM 503 OE2 GLU A 33 -10.300 11.183 2.660 1.00 0.00 O ATOM 0 H GLU A 33 -6.751 6.407 1.879 1.00 0.00 H new ATOM 0 HA GLU A 33 -7.089 8.883 0.250 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.653 7.621 2.218 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -7.903 8.955 3.073 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -8.582 10.437 1.039 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -9.586 9.094 0.529 1.00 0.00 H new ATOM 510 N GLN A 34 -4.663 8.401 2.135 1.00 0.00 N ATOM 511 CA GLN A 34 -3.474 9.010 2.792 1.00 0.00 C ATOM 512 C GLN A 34 -2.208 8.628 2.018 1.00 0.00 C ATOM 513 O GLN A 34 -1.115 9.020 2.374 1.00 0.00 O ATOM 514 CB GLN A 34 -3.361 8.502 4.234 1.00 0.00 C ATOM 515 CG GLN A 34 -3.995 7.112 4.345 1.00 0.00 C ATOM 516 CD GLN A 34 -3.964 6.652 5.804 1.00 0.00 C ATOM 517 OE1 GLN A 34 -3.321 5.673 6.131 1.00 0.00 O ATOM 518 NE2 GLN A 34 -4.636 7.320 6.701 1.00 0.00 N ATOM 0 H GLN A 34 -4.566 7.415 1.894 1.00 0.00 H new ATOM 0 HA GLN A 34 -3.585 10.094 2.798 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -2.314 8.459 4.533 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -3.859 9.194 4.913 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -5.023 7.139 3.983 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -3.455 6.403 3.717 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -5.175 8.141 6.427 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -4.622 7.021 7.676 1.00 0.00 H new ATOM 527 N CYS A 35 -2.343 7.867 0.962 1.00 0.00 N ATOM 528 CA CYS A 35 -1.137 7.472 0.179 1.00 0.00 C ATOM 529 C CYS A 35 -1.286 7.937 -1.272 1.00 0.00 C ATOM 530 O CYS A 35 -0.544 7.525 -2.141 1.00 0.00 O ATOM 531 CB CYS A 35 -0.975 5.948 0.210 1.00 0.00 C ATOM 532 SG CYS A 35 -0.532 5.402 1.882 1.00 0.00 S ATOM 0 H CYS A 35 -3.230 7.505 0.611 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.257 7.940 0.621 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.903 5.469 -0.103 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.204 5.642 -0.497 1.00 0.00 H new ATOM 537 N CYS A 36 -2.229 8.799 -1.541 1.00 0.00 N ATOM 538 CA CYS A 36 -2.406 9.290 -2.936 1.00 0.00 C ATOM 539 C CYS A 36 -2.107 10.788 -2.980 1.00 0.00 C ATOM 540 O CYS A 36 -1.694 11.321 -3.991 1.00 0.00 O ATOM 541 CB CYS A 36 -3.843 9.039 -3.401 1.00 0.00 C ATOM 542 SG CYS A 36 -4.049 9.676 -5.084 1.00 0.00 S ATOM 0 H CYS A 36 -2.882 9.183 -0.858 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.723 8.757 -3.597 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.065 7.972 -3.374 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.546 9.528 -2.726 1.00 0.00 H new ATOM 547 N THR A 37 -2.307 11.471 -1.886 1.00 0.00 N ATOM 548 CA THR A 37 -2.028 12.934 -1.859 1.00 0.00 C ATOM 549 C THR A 37 -0.551 13.156 -1.530 1.00 0.00 C ATOM 550 O THR A 37 -0.008 14.219 -1.749 1.00 0.00 O ATOM 551 CB THR A 37 -2.896 13.601 -0.789 1.00 0.00 C ATOM 552 OG1 THR A 37 -2.391 13.270 0.497 1.00 0.00 O ATOM 553 CG2 THR A 37 -4.337 13.106 -0.917 1.00 0.00 C ATOM 0 H THR A 37 -2.652 11.079 -1.010 1.00 0.00 H new ATOM 0 HA THR A 37 -2.257 13.370 -2.832 1.00 0.00 H new ATOM 0 HB THR A 37 -2.874 14.683 -0.922 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.461 13.571 0.571 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.954 13.582 -0.155 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.722 13.358 -1.905 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.364 12.025 -0.783 1.00 0.00 H new ATOM 561 N SER A 38 0.101 12.154 -1.003 1.00 0.00 N ATOM 562 CA SER A 38 1.541 12.297 -0.658 1.00 0.00 C ATOM 563 C SER A 38 2.185 10.911 -0.588 1.00 0.00 C ATOM 564 O SER A 38 1.708 9.966 -1.184 1.00 0.00 O ATOM 565 CB SER A 38 1.672 12.989 0.699 1.00 0.00 C ATOM 566 OG SER A 38 0.422 13.560 1.058 1.00 0.00 O ATOM 0 H SER A 38 -0.305 11.241 -0.797 1.00 0.00 H new ATOM 0 HA SER A 38 2.042 12.894 -1.420 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.988 12.272 1.457 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.438 13.763 0.653 1.00 0.00 H new ATOM 0 HG SER A 38 0.503 14.003 1.928 1.00 0.00 H new ATOM 572 N ILE A 39 3.260 10.782 0.139 1.00 0.00 N ATOM 573 CA ILE A 39 3.932 9.454 0.249 1.00 0.00 C ATOM 574 C ILE A 39 3.535 8.815 1.582 1.00 0.00 C ATOM 575 O ILE A 39 2.957 9.459 2.435 1.00 0.00 O ATOM 576 CB ILE A 39 5.464 9.613 0.189 1.00 0.00 C ATOM 577 CG1 ILE A 39 5.846 11.069 -0.113 1.00 0.00 C ATOM 578 CG2 ILE A 39 6.025 8.715 -0.914 1.00 0.00 C ATOM 579 CD1 ILE A 39 5.250 11.489 -1.459 1.00 0.00 C ATOM 0 H ILE A 39 3.703 11.537 0.662 1.00 0.00 H new ATOM 0 HA ILE A 39 3.620 8.823 -0.583 1.00 0.00 H new ATOM 0 HB ILE A 39 5.880 9.329 1.156 1.00 0.00 H new ATOM 0 HG12 ILE A 39 5.479 11.723 0.678 1.00 0.00 H new ATOM 0 HG13 ILE A 39 6.931 11.173 -0.136 1.00 0.00 H new ATOM 0 HG21 ILE A 39 7.108 8.826 -0.958 1.00 0.00 H new ATOM 0 HG22 ILE A 39 5.775 7.676 -0.699 1.00 0.00 H new ATOM 0 HG23 ILE A 39 5.592 9.002 -1.872 1.00 0.00 H new ATOM 0 HD11 ILE A 39 5.523 12.523 -1.671 1.00 0.00 H new ATOM 0 HD12 ILE A 39 5.638 10.843 -2.246 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.164 11.401 -1.420 1.00 0.00 H new ATOM 591 N CYS A 40 3.829 7.557 1.773 1.00 0.00 N ATOM 592 CA CYS A 40 3.448 6.903 3.056 1.00 0.00 C ATOM 593 C CYS A 40 4.668 6.207 3.681 1.00 0.00 C ATOM 594 O CYS A 40 5.627 6.853 4.055 1.00 0.00 O ATOM 595 CB CYS A 40 2.323 5.897 2.800 1.00 0.00 C ATOM 596 SG CYS A 40 0.770 6.796 2.552 1.00 0.00 S ATOM 0 H CYS A 40 4.312 6.959 1.102 1.00 0.00 H new ATOM 0 HA CYS A 40 3.094 7.659 3.757 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.552 5.292 1.923 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.231 5.213 3.644 1.00 0.00 H new ATOM 601 N SER A 41 4.648 4.903 3.810 1.00 0.00 N ATOM 602 CA SER A 41 5.809 4.205 4.421 1.00 0.00 C ATOM 603 C SER A 41 5.759 2.720 4.058 1.00 0.00 C ATOM 604 O SER A 41 5.067 1.943 4.687 1.00 0.00 O ATOM 605 CB SER A 41 5.760 4.366 5.941 1.00 0.00 C ATOM 606 OG SER A 41 6.155 5.688 6.284 1.00 0.00 O ATOM 0 H SER A 41 3.880 4.299 3.519 1.00 0.00 H new ATOM 0 HA SER A 41 6.735 4.638 4.043 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.753 4.168 6.307 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.420 3.641 6.417 1.00 0.00 H new ATOM 0 HG SER A 41 6.306 6.207 5.466 1.00 0.00 H new ATOM 612 N LEU A 42 6.486 2.334 3.047 1.00 0.00 N ATOM 613 CA LEU A 42 6.511 0.901 2.610 1.00 0.00 C ATOM 614 C LEU A 42 6.372 -0.030 3.819 1.00 0.00 C ATOM 615 O LEU A 42 5.806 -1.102 3.726 1.00 0.00 O ATOM 616 CB LEU A 42 7.845 0.610 1.916 1.00 0.00 C ATOM 617 CG LEU A 42 7.959 -0.889 1.633 1.00 0.00 C ATOM 618 CD1 LEU A 42 8.658 -1.104 0.291 1.00 0.00 C ATOM 619 CD2 LEU A 42 8.776 -1.559 2.740 1.00 0.00 C ATOM 0 H LEU A 42 7.074 2.957 2.494 1.00 0.00 H new ATOM 0 HA LEU A 42 5.680 0.728 1.927 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.912 1.172 0.985 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.673 0.936 2.546 1.00 0.00 H new ATOM 0 HG LEU A 42 6.961 -1.326 1.600 1.00 0.00 H new ATOM 0 HD11 LEU A 42 8.739 -2.172 0.090 1.00 0.00 H new ATOM 0 HD12 LEU A 42 8.079 -0.629 -0.501 1.00 0.00 H new ATOM 0 HD13 LEU A 42 9.655 -0.665 0.326 1.00 0.00 H new ATOM 0 HD21 LEU A 42 8.856 -2.627 2.537 1.00 0.00 H new ATOM 0 HD22 LEU A 42 9.773 -1.120 2.773 1.00 0.00 H new ATOM 0 HD23 LEU A 42 8.281 -1.408 3.699 1.00 0.00 H new ATOM 631 N TYR A 43 6.885 0.367 4.950 1.00 0.00 N ATOM 632 CA TYR A 43 6.786 -0.500 6.159 1.00 0.00 C ATOM 633 C TYR A 43 5.313 -0.750 6.503 1.00 0.00 C ATOM 634 O TYR A 43 4.888 -1.877 6.664 1.00 0.00 O ATOM 635 CB TYR A 43 7.473 0.191 7.339 1.00 0.00 C ATOM 636 CG TYR A 43 7.844 -0.839 8.380 1.00 0.00 C ATOM 637 CD1 TYR A 43 8.580 -1.972 8.009 1.00 0.00 C ATOM 638 CD2 TYR A 43 7.452 -0.664 9.714 1.00 0.00 C ATOM 639 CE1 TYR A 43 8.925 -2.930 8.973 1.00 0.00 C ATOM 640 CE2 TYR A 43 7.797 -1.622 10.678 1.00 0.00 C ATOM 641 CZ TYR A 43 8.534 -2.755 10.307 1.00 0.00 C ATOM 642 OH TYR A 43 8.873 -3.698 11.255 1.00 0.00 O ATOM 0 H TYR A 43 7.369 1.254 5.090 1.00 0.00 H new ATOM 0 HA TYR A 43 7.274 -1.453 5.957 1.00 0.00 H new ATOM 0 HB2 TYR A 43 8.365 0.716 6.997 1.00 0.00 H new ATOM 0 HB3 TYR A 43 6.809 0.939 7.773 1.00 0.00 H new ATOM 0 HD1 TYR A 43 8.882 -2.107 6.981 1.00 0.00 H new ATOM 0 HD2 TYR A 43 6.884 0.209 10.000 1.00 0.00 H new ATOM 0 HE1 TYR A 43 9.492 -3.803 8.687 1.00 0.00 H new ATOM 0 HE2 TYR A 43 7.495 -1.487 11.706 1.00 0.00 H new ATOM 0 HH TYR A 43 8.525 -3.423 12.129 1.00 0.00 H new ATOM 652 N GLN A 44 4.533 0.289 6.621 1.00 0.00 N ATOM 653 CA GLN A 44 3.095 0.105 6.963 1.00 0.00 C ATOM 654 C GLN A 44 2.365 -0.564 5.796 1.00 0.00 C ATOM 655 O GLN A 44 1.668 -1.543 5.969 1.00 0.00 O ATOM 656 CB GLN A 44 2.458 1.468 7.249 1.00 0.00 C ATOM 657 CG GLN A 44 1.913 1.488 8.679 1.00 0.00 C ATOM 658 CD GLN A 44 1.950 2.918 9.224 1.00 0.00 C ATOM 659 OE1 GLN A 44 2.407 3.823 8.555 1.00 0.00 O ATOM 660 NE2 GLN A 44 1.484 3.160 10.419 1.00 0.00 N ATOM 0 H GLN A 44 4.829 1.257 6.495 1.00 0.00 H new ATOM 0 HA GLN A 44 3.015 -0.528 7.847 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.195 2.260 7.119 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.654 1.661 6.539 1.00 0.00 H new ATOM 0 HG2 GLN A 44 0.891 1.109 8.695 1.00 0.00 H new ATOM 0 HG3 GLN A 44 2.507 0.831 9.314 1.00 0.00 H new ATOM 0 HE21 GLN A 44 1.100 2.400 10.980 1.00 0.00 H new ATOM 0 HE22 GLN A 44 1.503 4.109 10.791 1.00 0.00 H new ATOM 669 N LEU A 45 2.513 -0.042 4.608 1.00 0.00 N ATOM 670 CA LEU A 45 1.817 -0.653 3.437 1.00 0.00 C ATOM 671 C LEU A 45 2.132 -2.150 3.379 1.00 0.00 C ATOM 672 O LEU A 45 1.349 -2.944 2.896 1.00 0.00 O ATOM 673 CB LEU A 45 2.287 0.020 2.147 1.00 0.00 C ATOM 674 CG LEU A 45 1.501 -0.546 0.964 1.00 0.00 C ATOM 675 CD1 LEU A 45 1.069 0.598 0.044 1.00 0.00 C ATOM 676 CD2 LEU A 45 2.386 -1.521 0.186 1.00 0.00 C ATOM 0 H LEU A 45 3.083 0.777 4.397 1.00 0.00 H new ATOM 0 HA LEU A 45 0.741 -0.512 3.544 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.141 1.098 2.212 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.354 -0.149 2.003 1.00 0.00 H new ATOM 0 HG LEU A 45 0.618 -1.069 1.330 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.509 0.195 -0.799 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.439 1.293 0.599 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.951 1.122 -0.324 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.827 -1.926 -0.658 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.269 -0.998 -0.181 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.694 -2.336 0.842 1.00 0.00 H new ATOM 688 N GLU A 46 3.273 -2.541 3.871 1.00 0.00 N ATOM 689 CA GLU A 46 3.644 -3.985 3.851 1.00 0.00 C ATOM 690 C GLU A 46 2.744 -4.770 4.815 1.00 0.00 C ATOM 691 O GLU A 46 2.823 -5.980 4.902 1.00 0.00 O ATOM 692 CB GLU A 46 5.103 -4.134 4.288 1.00 0.00 C ATOM 693 CG GLU A 46 6.005 -4.173 3.053 1.00 0.00 C ATOM 694 CD GLU A 46 6.656 -5.553 2.940 1.00 0.00 C ATOM 695 OE1 GLU A 46 6.673 -6.262 3.932 1.00 0.00 O ATOM 696 OE2 GLU A 46 7.126 -5.876 1.862 1.00 0.00 O ATOM 0 H GLU A 46 3.968 -1.922 4.288 1.00 0.00 H new ATOM 0 HA GLU A 46 3.515 -4.376 2.842 1.00 0.00 H new ATOM 0 HB2 GLU A 46 5.387 -3.302 4.933 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.228 -5.046 4.871 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.422 -3.960 2.157 1.00 0.00 H new ATOM 0 HG3 GLU A 46 6.772 -3.402 3.125 1.00 0.00 H new ATOM 703 N ASN A 47 1.894 -4.095 5.546 1.00 0.00 N ATOM 704 CA ASN A 47 1.004 -4.814 6.505 1.00 0.00 C ATOM 705 C ASN A 47 -0.407 -4.941 5.920 1.00 0.00 C ATOM 706 O ASN A 47 -1.384 -4.974 6.640 1.00 0.00 O ATOM 707 CB ASN A 47 0.939 -4.038 7.822 1.00 0.00 C ATOM 708 CG ASN A 47 0.910 -5.024 8.992 1.00 0.00 C ATOM 709 OD1 ASN A 47 -0.038 -5.055 9.752 1.00 0.00 O ATOM 710 ND2 ASN A 47 1.914 -5.837 9.170 1.00 0.00 N ATOM 0 H ASN A 47 1.778 -3.082 5.520 1.00 0.00 H new ATOM 0 HA ASN A 47 1.408 -5.810 6.685 1.00 0.00 H new ATOM 0 HB2 ASN A 47 1.801 -3.377 7.910 1.00 0.00 H new ATOM 0 HB3 ASN A 47 0.050 -3.407 7.842 1.00 0.00 H new ATOM 0 HD21 ASN A 47 1.903 -6.498 9.947 1.00 0.00 H new ATOM 0 HD22 ASN A 47 2.710 -5.812 8.533 1.00 0.00 H new ATOM 717 N TYR A 48 -0.524 -5.019 4.622 1.00 0.00 N ATOM 718 CA TYR A 48 -1.877 -5.152 4.007 1.00 0.00 C ATOM 719 C TYR A 48 -1.913 -6.400 3.124 1.00 0.00 C ATOM 720 O TYR A 48 -2.702 -6.500 2.205 1.00 0.00 O ATOM 721 CB TYR A 48 -2.183 -3.921 3.152 1.00 0.00 C ATOM 722 CG TYR A 48 -2.325 -2.709 4.041 1.00 0.00 C ATOM 723 CD1 TYR A 48 -3.521 -2.484 4.738 1.00 0.00 C ATOM 724 CD2 TYR A 48 -1.262 -1.810 4.168 1.00 0.00 C ATOM 725 CE1 TYR A 48 -3.650 -1.356 5.560 1.00 0.00 C ATOM 726 CE2 TYR A 48 -1.389 -0.682 4.990 1.00 0.00 C ATOM 727 CZ TYR A 48 -2.584 -0.455 5.687 1.00 0.00 C ATOM 728 OH TYR A 48 -2.712 0.655 6.496 1.00 0.00 O ATOM 0 H TYR A 48 0.254 -4.997 3.963 1.00 0.00 H new ATOM 0 HA TYR A 48 -2.623 -5.237 4.797 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.384 -3.761 2.427 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -3.101 -4.078 2.585 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -4.342 -3.179 4.641 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -0.341 -1.985 3.632 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -4.571 -1.181 6.096 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.567 0.012 5.086 1.00 0.00 H new ATOM 0 HH TYR A 48 -1.935 1.239 6.375 1.00 0.00 H new ATOM 738 N CYS A 49 -1.065 -7.355 3.394 1.00 0.00 N ATOM 739 CA CYS A 49 -1.053 -8.595 2.568 1.00 0.00 C ATOM 740 C CYS A 49 -0.467 -9.748 3.383 1.00 0.00 C ATOM 741 O CYS A 49 0.196 -9.543 4.380 1.00 0.00 O ATOM 742 CB CYS A 49 -0.207 -8.370 1.313 1.00 0.00 C ATOM 743 SG CYS A 49 1.543 -8.265 1.764 1.00 0.00 S ATOM 0 H CYS A 49 -0.381 -7.330 4.150 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.073 -8.842 2.274 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.362 -9.186 0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.519 -7.453 0.813 1.00 0.00 H new ATOM 748 N ASN A 50 -0.709 -10.959 2.966 1.00 0.00 N ATOM 749 CA ASN A 50 -0.170 -12.126 3.716 1.00 0.00 C ATOM 750 C ASN A 50 0.774 -12.925 2.814 1.00 0.00 C ATOM 751 O ASN A 50 1.185 -12.390 1.798 1.00 0.00 O ATOM 752 CB ASN A 50 -1.326 -13.023 4.158 1.00 0.00 C ATOM 753 CG ASN A 50 -1.176 -13.353 5.643 1.00 0.00 C ATOM 754 OD1 ASN A 50 -0.275 -12.869 6.297 1.00 0.00 O ATOM 755 ND2 ASN A 50 -2.029 -14.165 6.205 1.00 0.00 N ATOM 756 OXT ASN A 50 1.071 -14.056 3.158 1.00 0.00 O ATOM 0 H ASN A 50 -1.257 -11.191 2.138 1.00 0.00 H new ATOM 0 HA ASN A 50 0.376 -11.773 4.591 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -2.278 -12.522 3.980 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -1.334 -13.941 3.570 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.939 -14.394 7.195 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.786 -14.571 5.654 1.00 0.00 H new