USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 334 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 20 THR OG1 : rot 180:sc= -2.42! USER MOD Set 1.2: A 35 HIS : no HE2:sc= -2.09 K(o=-4.5,f=-6.9!) USER MOD Set 2.1: A 18 HIS : no HD1:sc= -4.85! C(o=-5!,f=-4.7!) USER MOD Set 2.2: A 38 TYR OH : rot -71:sc= -0.168 USER MOD Set 3.1: A 4 HIS : no HE2:sc= 0.264 K(o=0.22,f=-1.6) USER MOD Set 3.2: A 26 GLN : amide:sc= -0.0411 K(o=0.22,f=-0.56) USER MOD Single : A 1 VAL N :NH3+ 135:sc= 0.037 (180deg=-0.163) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0 K(o=0,f=-1.9!) USER MOD Single : A 11 SER OG : rot 180:sc= 0.01 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= -0.103 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -2.290 24.836 1.101 1.00 0.00 N ATOM 2 CA VAL A 1 -1.504 23.616 1.036 1.00 0.00 C ATOM 3 C VAL A 1 -2.148 22.651 0.039 1.00 0.00 C ATOM 4 O VAL A 1 -3.373 22.590 -0.068 1.00 0.00 O ATOM 5 CB VAL A 1 -1.351 23.017 2.435 1.00 0.00 C ATOM 6 CG1 VAL A 1 -2.705 22.565 2.988 1.00 0.00 C ATOM 7 CG2 VAL A 1 -0.348 21.862 2.431 1.00 0.00 C ATOM 0 H1 VAL A 1 -2.418 25.114 2.095 1.00 0.00 H new ATOM 0 H2 VAL A 1 -1.795 25.595 0.590 1.00 0.00 H new ATOM 0 H3 VAL A 1 -3.220 24.674 0.664 1.00 0.00 H new ATOM 0 HA VAL A 1 -0.497 23.829 0.677 1.00 0.00 H new ATOM 0 HB VAL A 1 -0.962 23.795 3.092 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -2.569 22.143 3.984 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -3.378 23.420 3.045 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -3.133 21.810 2.329 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -0.258 21.454 3.438 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -0.694 21.082 1.753 1.00 0.00 H new ATOM 0 HG23 VAL A 1 0.624 22.226 2.099 1.00 0.00 H new ATOM 17 N VAL A 2 -1.297 21.920 -0.664 1.00 0.00 N ATOM 18 CA VAL A 2 -1.768 20.961 -1.649 1.00 0.00 C ATOM 19 C VAL A 2 -2.097 19.640 -0.950 1.00 0.00 C ATOM 20 O VAL A 2 -1.410 19.242 -0.011 1.00 0.00 O ATOM 21 CB VAL A 2 -0.734 20.805 -2.765 1.00 0.00 C ATOM 22 CG1 VAL A 2 -1.211 19.801 -3.817 1.00 0.00 C ATOM 23 CG2 VAL A 2 -0.410 22.157 -3.404 1.00 0.00 C ATOM 0 H VAL A 2 -0.283 21.972 -0.571 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.684 21.317 -2.121 1.00 0.00 H new ATOM 0 HB VAL A 2 0.183 20.416 -2.322 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.458 19.708 -4.599 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.368 18.830 -3.348 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.147 20.149 -4.254 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.328 22.018 -4.194 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.318 22.587 -3.827 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.008 22.830 -2.647 1.00 0.00 H new ATOM 33 N SER A 3 -3.148 18.996 -1.437 1.00 0.00 N ATOM 34 CA SER A 3 -3.582 17.732 -0.864 1.00 0.00 C ATOM 35 C SER A 3 -2.461 16.697 -0.971 1.00 0.00 C ATOM 36 O SER A 3 -1.706 16.692 -1.941 1.00 0.00 O ATOM 37 CB SER A 3 -4.846 17.219 -1.557 1.00 0.00 C ATOM 38 OG SER A 3 -4.686 17.142 -2.971 1.00 0.00 O ATOM 0 H SER A 3 -3.711 19.325 -2.221 1.00 0.00 H new ATOM 0 HA SER A 3 -3.817 17.896 0.188 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.099 16.233 -1.167 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.681 17.879 -1.322 1.00 0.00 H new ATOM 0 HG SER A 3 -5.514 16.809 -3.376 1.00 0.00 H new ATOM 44 N HIS A 4 -2.388 15.844 0.041 1.00 0.00 N ATOM 45 CA HIS A 4 -1.367 14.811 0.077 1.00 0.00 C ATOM 46 C HIS A 4 -1.859 13.633 0.920 1.00 0.00 C ATOM 47 O HIS A 4 -2.704 13.803 1.798 1.00 0.00 O ATOM 48 CB HIS A 4 -0.035 15.378 0.571 1.00 0.00 C ATOM 49 CG HIS A 4 -0.110 16.023 1.934 1.00 0.00 C ATOM 50 ND1 HIS A 4 -0.268 17.387 2.111 1.00 0.00 N ATOM 51 CD2 HIS A 4 -0.049 15.478 3.183 1.00 0.00 C ATOM 52 CE1 HIS A 4 -0.298 17.640 3.411 1.00 0.00 C ATOM 53 NE2 HIS A 4 -0.162 16.456 4.074 1.00 0.00 N ATOM 0 H HIS A 4 -3.020 15.848 0.842 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.185 14.441 -0.932 1.00 0.00 H new ATOM 0 HB2 HIS A 4 0.701 14.575 0.600 1.00 0.00 H new ATOM 0 HB3 HIS A 4 0.324 16.114 -0.149 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -0.348 18.080 1.367 1.00 0.00 H new ATOM 0 HD2 HIS A 4 0.071 14.429 3.409 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -0.410 18.613 3.866 1.00 0.00 H new ATOM 61 N PHE A 5 -1.309 12.464 0.624 1.00 0.00 N ATOM 62 CA PHE A 5 -1.667 11.262 1.358 1.00 0.00 C ATOM 63 C PHE A 5 -3.186 11.111 1.458 1.00 0.00 C ATOM 64 O PHE A 5 -3.766 11.323 2.522 1.00 0.00 O ATOM 65 CB PHE A 5 -1.087 11.409 2.766 1.00 0.00 C ATOM 66 CG PHE A 5 -1.515 10.304 3.734 1.00 0.00 C ATOM 67 CD1 PHE A 5 -1.449 9.001 3.350 1.00 0.00 C ATOM 68 CD2 PHE A 5 -1.963 10.625 4.978 1.00 0.00 C ATOM 69 CE1 PHE A 5 -1.847 7.974 4.248 1.00 0.00 C ATOM 70 CE2 PHE A 5 -2.361 9.598 5.876 1.00 0.00 C ATOM 71 CZ PHE A 5 -2.295 8.295 5.492 1.00 0.00 C ATOM 0 H PHE A 5 -0.619 12.324 -0.114 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.275 10.383 0.846 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.001 11.419 2.700 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.391 12.373 3.174 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.094 8.747 2.362 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.016 11.660 5.283 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.794 6.939 3.943 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.716 9.852 6.864 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.598 7.515 6.175 1.00 0.00 H new ATOM 81 N ASN A 6 -3.788 10.747 0.335 1.00 0.00 N ATOM 82 CA ASN A 6 -5.231 10.590 0.276 1.00 0.00 C ATOM 83 C ASN A 6 -5.574 9.103 0.173 1.00 0.00 C ATOM 84 O ASN A 6 -5.830 8.450 1.184 1.00 0.00 O ATOM 85 CB ASN A 6 -5.812 11.295 -0.952 1.00 0.00 C ATOM 86 CG ASN A 6 -6.010 12.788 -0.683 1.00 0.00 C ATOM 87 OD1 ASN A 6 -5.209 13.625 -1.064 1.00 0.00 O ATOM 88 ND2 ASN A 6 -7.120 13.073 -0.009 1.00 0.00 N ATOM 0 H ASN A 6 -3.302 10.556 -0.541 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.655 11.029 1.179 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.144 11.160 -1.803 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.766 10.840 -1.220 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.344 14.042 0.219 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.748 12.323 0.280 1.00 0.00 H new ATOM 95 N ASP A 7 -5.568 8.610 -1.057 1.00 0.00 N ATOM 96 CA ASP A 7 -5.871 7.210 -1.304 1.00 0.00 C ATOM 97 C ASP A 7 -4.953 6.682 -2.409 1.00 0.00 C ATOM 98 O ASP A 7 -5.215 5.628 -2.986 1.00 0.00 O ATOM 99 CB ASP A 7 -7.318 7.034 -1.767 1.00 0.00 C ATOM 100 CG ASP A 7 -8.036 5.809 -1.197 1.00 0.00 C ATOM 101 OD1 ASP A 7 -7.426 4.747 -0.998 1.00 0.00 O ATOM 102 OD2 ASP A 7 -9.291 5.977 -0.951 1.00 0.00 O ATOM 0 H ASP A 7 -5.358 9.155 -1.893 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.721 6.662 -0.374 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -7.882 7.926 -1.494 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -7.330 6.970 -2.855 1.00 0.00 H new ATOM 107 N CYS A 8 -3.898 7.439 -2.669 1.00 0.00 N ATOM 108 CA CYS A 8 -2.942 7.061 -3.696 1.00 0.00 C ATOM 109 C CYS A 8 -3.630 7.170 -5.057 1.00 0.00 C ATOM 110 O CYS A 8 -4.732 6.656 -5.242 1.00 0.00 O ATOM 111 CB CYS A 8 -2.374 5.661 -3.453 1.00 0.00 C ATOM 112 SG CYS A 8 -3.085 4.351 -4.515 1.00 0.00 S ATOM 0 H CYS A 8 -3.684 8.312 -2.187 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.088 7.737 -3.667 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.295 5.690 -3.608 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.539 5.393 -2.409 1.00 0.00 H new ATOM 117 N PRO A 9 -2.997 7.839 -6.031 1.00 0.00 N ATOM 118 CA PRO A 9 -3.591 7.972 -7.363 1.00 0.00 C ATOM 119 C PRO A 9 -3.636 6.648 -8.110 1.00 0.00 C ATOM 120 O PRO A 9 -3.223 5.618 -7.579 1.00 0.00 O ATOM 121 CB PRO A 9 -2.686 8.986 -8.064 1.00 0.00 C ATOM 122 CG PRO A 9 -1.359 8.812 -7.382 1.00 0.00 C ATOM 123 CD PRO A 9 -1.688 8.512 -5.948 1.00 0.00 C ATOM 0 HA PRO A 9 -4.632 8.293 -7.320 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.615 8.787 -9.133 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.063 10.003 -7.953 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.788 8.000 -7.833 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.752 9.713 -7.466 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.935 7.871 -5.489 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.741 9.421 -5.349 1.00 0.00 H new ATOM 131 N ASP A 10 -4.141 6.712 -9.333 1.00 0.00 N ATOM 132 CA ASP A 10 -4.247 5.523 -10.162 1.00 0.00 C ATOM 133 C ASP A 10 -2.844 5.043 -10.540 1.00 0.00 C ATOM 134 O ASP A 10 -2.659 3.885 -10.910 1.00 0.00 O ATOM 135 CB ASP A 10 -5.010 5.818 -11.454 1.00 0.00 C ATOM 136 CG ASP A 10 -4.380 6.890 -12.346 1.00 0.00 C ATOM 137 OD1 ASP A 10 -4.035 7.987 -11.881 1.00 0.00 O ATOM 138 OD2 ASP A 10 -4.246 6.558 -13.586 1.00 0.00 O ATOM 0 H ASP A 10 -4.481 7.568 -9.770 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.782 4.763 -9.593 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.096 4.895 -12.027 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.023 6.129 -11.197 1.00 0.00 H new ATOM 143 N SER A 11 -1.893 5.959 -10.435 1.00 0.00 N ATOM 144 CA SER A 11 -0.508 5.637 -10.734 1.00 0.00 C ATOM 145 C SER A 11 -0.095 4.362 -9.996 1.00 0.00 C ATOM 146 O SER A 11 0.671 3.556 -10.521 1.00 0.00 O ATOM 147 CB SER A 11 0.420 6.793 -10.357 1.00 0.00 C ATOM 148 OG SER A 11 -0.107 8.054 -10.757 1.00 0.00 O ATOM 0 H SER A 11 -2.054 6.924 -10.147 1.00 0.00 H new ATOM 0 HA SER A 11 -0.420 5.472 -11.808 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.580 6.793 -9.279 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.394 6.643 -10.823 1.00 0.00 H new ATOM 0 HG SER A 11 0.514 8.766 -10.497 1.00 0.00 H new ATOM 154 N HIS A 12 -0.622 4.219 -8.788 1.00 0.00 N ATOM 155 CA HIS A 12 -0.333 3.048 -7.979 1.00 0.00 C ATOM 156 C HIS A 12 -1.640 2.349 -7.602 1.00 0.00 C ATOM 157 O HIS A 12 -1.884 2.071 -6.429 1.00 0.00 O ATOM 158 CB HIS A 12 0.511 3.425 -6.759 1.00 0.00 C ATOM 159 CG HIS A 12 1.702 4.296 -7.082 1.00 0.00 C ATOM 160 ND1 HIS A 12 1.811 5.606 -6.652 1.00 0.00 N ATOM 161 CD2 HIS A 12 2.834 4.029 -7.794 1.00 0.00 C ATOM 162 CE1 HIS A 12 2.960 6.097 -7.093 1.00 0.00 C ATOM 163 NE2 HIS A 12 3.592 5.118 -7.801 1.00 0.00 N ATOM 0 H HIS A 12 -1.248 4.896 -8.351 1.00 0.00 H new ATOM 0 HA HIS A 12 0.263 2.341 -8.556 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.121 3.944 -6.039 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.861 2.513 -6.276 1.00 0.00 H new ATOM 0 HD2 HIS A 12 3.073 3.090 -8.271 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.331 7.097 -6.922 1.00 0.00 H new ATOM 0 HE2 HIS A 12 4.498 5.208 -8.260 1.00 0.00 H new ATOM 171 N THR A 13 -2.447 2.086 -8.619 1.00 0.00 N ATOM 172 CA THR A 13 -3.747 1.472 -8.404 1.00 0.00 C ATOM 173 C THR A 13 -3.585 0.083 -7.781 1.00 0.00 C ATOM 174 O THR A 13 -4.506 -0.428 -7.147 1.00 0.00 O ATOM 175 CB THR A 13 -4.488 1.454 -9.741 1.00 0.00 C ATOM 176 OG1 THR A 13 -5.826 1.107 -9.392 1.00 0.00 O ATOM 177 CG2 THR A 13 -4.032 0.310 -10.650 1.00 0.00 C ATOM 0 H THR A 13 -2.226 2.287 -9.594 1.00 0.00 H new ATOM 0 HA THR A 13 -4.342 2.045 -7.693 1.00 0.00 H new ATOM 0 HB THR A 13 -4.337 2.405 -10.252 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.377 1.074 -10.202 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.590 0.344 -11.586 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.967 0.413 -10.859 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.213 -0.643 -10.154 1.00 0.00 H new ATOM 185 N GLN A 14 -2.405 -0.486 -7.982 1.00 0.00 N ATOM 186 CA GLN A 14 -2.102 -1.794 -7.425 1.00 0.00 C ATOM 187 C GLN A 14 -1.127 -1.658 -6.254 1.00 0.00 C ATOM 188 O GLN A 14 -1.521 -1.270 -5.156 1.00 0.00 O ATOM 189 CB GLN A 14 -1.543 -2.730 -8.499 1.00 0.00 C ATOM 190 CG GLN A 14 -2.651 -3.214 -9.435 1.00 0.00 C ATOM 191 CD GLN A 14 -2.143 -4.325 -10.357 1.00 0.00 C ATOM 192 OE1 GLN A 14 -1.745 -4.095 -11.488 1.00 0.00 O ATOM 193 NE2 GLN A 14 -2.177 -5.538 -9.813 1.00 0.00 N ATOM 0 H GLN A 14 -1.648 -0.066 -8.522 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.027 -2.233 -7.053 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.776 -2.212 -9.075 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.062 -3.586 -8.026 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.494 -3.580 -8.848 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.017 -2.379 -10.033 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.522 -5.660 -8.861 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.858 -6.346 -10.348 1.00 0.00 H new ATOM 202 N PHE A 15 0.127 -1.986 -6.528 1.00 0.00 N ATOM 203 CA PHE A 15 1.146 -1.979 -5.492 1.00 0.00 C ATOM 204 C PHE A 15 0.787 -2.948 -4.364 1.00 0.00 C ATOM 205 O PHE A 15 1.378 -2.898 -3.287 1.00 0.00 O ATOM 206 CB PHE A 15 1.203 -0.558 -4.929 1.00 0.00 C ATOM 207 CG PHE A 15 2.602 0.060 -4.940 1.00 0.00 C ATOM 208 CD1 PHE A 15 3.134 0.518 -6.104 1.00 0.00 C ATOM 209 CD2 PHE A 15 3.314 0.151 -3.784 1.00 0.00 C ATOM 210 CE1 PHE A 15 4.434 1.092 -6.114 1.00 0.00 C ATOM 211 CE2 PHE A 15 4.613 0.725 -3.795 1.00 0.00 C ATOM 212 CZ PHE A 15 5.145 1.183 -4.959 1.00 0.00 C ATOM 0 H PHE A 15 0.461 -2.258 -7.453 1.00 0.00 H new ATOM 0 HA PHE A 15 2.104 -2.289 -5.910 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.532 0.078 -5.506 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.830 -0.569 -3.905 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.569 0.446 -7.021 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.892 -0.213 -2.859 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.857 1.456 -7.039 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.179 0.798 -2.878 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.133 1.619 -4.966 1.00 0.00 H new ATOM 222 N CYS A 16 -0.182 -3.807 -4.650 1.00 0.00 N ATOM 223 CA CYS A 16 -0.613 -4.798 -3.679 1.00 0.00 C ATOM 224 C CYS A 16 -1.642 -5.710 -4.350 1.00 0.00 C ATOM 225 O CYS A 16 -2.214 -5.356 -5.379 1.00 0.00 O ATOM 226 CB CYS A 16 -1.170 -4.144 -2.413 1.00 0.00 C ATOM 227 SG CYS A 16 -2.102 -2.595 -2.695 1.00 0.00 S ATOM 0 H CYS A 16 -0.680 -3.837 -5.540 1.00 0.00 H new ATOM 0 HA CYS A 16 0.242 -5.392 -3.356 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.822 -4.857 -1.910 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.343 -3.935 -1.735 1.00 0.00 H new ATOM 232 N PHE A 17 -1.847 -6.868 -3.739 1.00 0.00 N ATOM 233 CA PHE A 17 -2.716 -7.878 -4.319 1.00 0.00 C ATOM 234 C PHE A 17 -4.186 -7.476 -4.188 1.00 0.00 C ATOM 235 O PHE A 17 -4.915 -7.442 -5.178 1.00 0.00 O ATOM 236 CB PHE A 17 -2.481 -9.172 -3.538 1.00 0.00 C ATOM 237 CG PHE A 17 -2.769 -10.443 -4.340 1.00 0.00 C ATOM 238 CD1 PHE A 17 -1.860 -10.898 -5.244 1.00 0.00 C ATOM 239 CD2 PHE A 17 -3.934 -11.118 -4.149 1.00 0.00 C ATOM 240 CE1 PHE A 17 -2.128 -12.078 -5.988 1.00 0.00 C ATOM 241 CE2 PHE A 17 -4.202 -12.298 -4.893 1.00 0.00 C ATOM 242 CZ PHE A 17 -3.293 -12.752 -5.796 1.00 0.00 C ATOM 0 H PHE A 17 -1.426 -7.129 -2.847 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.493 -7.997 -5.379 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.446 -9.196 -3.198 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.109 -9.166 -2.647 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.935 -10.362 -5.396 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.656 -10.757 -3.431 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.407 -12.440 -6.706 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.127 -12.834 -4.741 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.497 -13.649 -6.362 1.00 0.00 H new ATOM 252 N HIS A 18 -4.579 -7.184 -2.957 1.00 0.00 N ATOM 253 CA HIS A 18 -5.950 -6.789 -2.683 1.00 0.00 C ATOM 254 C HIS A 18 -6.032 -6.145 -1.297 1.00 0.00 C ATOM 255 O HIS A 18 -6.831 -6.564 -0.461 1.00 0.00 O ATOM 256 CB HIS A 18 -6.900 -7.978 -2.841 1.00 0.00 C ATOM 257 CG HIS A 18 -6.508 -9.189 -2.030 1.00 0.00 C ATOM 258 ND1 HIS A 18 -7.097 -10.430 -2.203 1.00 0.00 N ATOM 259 CD2 HIS A 18 -5.581 -9.338 -1.041 1.00 0.00 C ATOM 260 CE1 HIS A 18 -6.542 -11.278 -1.349 1.00 0.00 C ATOM 261 NE2 HIS A 18 -5.603 -10.599 -0.630 1.00 0.00 N ATOM 0 H HIS A 18 -3.972 -7.213 -2.138 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.269 -6.044 -3.411 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.904 -7.669 -2.551 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.944 -8.257 -3.894 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.937 -8.560 -0.657 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -6.790 -12.324 -1.241 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -5.015 -10.995 0.103 1.00 0.00 H new ATOM 269 N GLY A 19 -5.194 -5.139 -1.097 1.00 0.00 N ATOM 270 CA GLY A 19 -5.230 -4.370 0.136 1.00 0.00 C ATOM 271 C GLY A 19 -5.531 -2.896 -0.146 1.00 0.00 C ATOM 272 O GLY A 19 -5.956 -2.545 -1.246 1.00 0.00 O ATOM 0 H GLY A 19 -4.486 -4.838 -1.767 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.990 -4.779 0.802 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.274 -4.457 0.652 1.00 0.00 H new ATOM 276 N THR A 20 -5.301 -2.074 0.867 1.00 0.00 N ATOM 277 CA THR A 20 -5.490 -0.640 0.725 1.00 0.00 C ATOM 278 C THR A 20 -4.299 -0.014 -0.002 1.00 0.00 C ATOM 279 O THR A 20 -3.323 -0.699 -0.306 1.00 0.00 O ATOM 280 CB THR A 20 -5.728 -0.055 2.119 1.00 0.00 C ATOM 281 OG1 THR A 20 -6.295 -1.133 2.857 1.00 0.00 O ATOM 282 CG2 THR A 20 -6.821 1.016 2.125 1.00 0.00 C ATOM 0 H THR A 20 -4.985 -2.373 1.790 1.00 0.00 H new ATOM 0 HA THR A 20 -6.360 -0.415 0.109 1.00 0.00 H new ATOM 0 HB THR A 20 -4.799 0.372 2.497 1.00 0.00 H new ATOM 0 HG1 THR A 20 -6.480 -0.840 3.774 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.950 1.398 3.138 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.534 1.833 1.463 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.759 0.581 1.779 1.00 0.00 H new ATOM 290 N CYS A 21 -4.417 1.280 -0.260 1.00 0.00 N ATOM 291 CA CYS A 21 -3.385 1.994 -0.992 1.00 0.00 C ATOM 292 C CYS A 21 -3.100 3.308 -0.262 1.00 0.00 C ATOM 293 O CYS A 21 -3.990 3.879 0.367 1.00 0.00 O ATOM 294 CB CYS A 21 -3.785 2.227 -2.451 1.00 0.00 C ATOM 295 SG CYS A 21 -2.399 2.649 -3.569 1.00 0.00 S ATOM 0 H CYS A 21 -5.212 1.853 0.025 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.476 1.393 -1.024 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.276 1.329 -2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.520 3.031 -2.487 1.00 0.00 H new ATOM 300 N ARG A 22 -1.855 3.749 -0.369 1.00 0.00 N ATOM 301 CA ARG A 22 -1.453 5.008 0.236 1.00 0.00 C ATOM 302 C ARG A 22 -0.202 5.554 -0.454 1.00 0.00 C ATOM 303 O ARG A 22 0.615 4.787 -0.962 1.00 0.00 O ATOM 304 CB ARG A 22 -1.167 4.833 1.730 1.00 0.00 C ATOM 305 CG ARG A 22 -0.017 3.850 1.957 1.00 0.00 C ATOM 306 CD ARG A 22 0.148 3.532 3.444 1.00 0.00 C ATOM 307 NE ARG A 22 0.613 4.735 4.170 1.00 0.00 N ATOM 308 CZ ARG A 22 1.912 5.056 4.349 1.00 0.00 C ATOM 309 NH1 ARG A 22 2.840 4.300 3.794 1.00 0.00 N ATOM 310 NH2 ARG A 22 2.256 6.134 5.085 1.00 0.00 N ATOM 0 H ARG A 22 -1.112 3.257 -0.865 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.276 5.712 0.114 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.918 5.798 2.172 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.063 4.473 2.236 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.206 2.930 1.404 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.909 4.272 1.567 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.800 3.191 3.859 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.863 2.720 3.574 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.092 5.361 4.559 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.571 3.487 3.240 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.826 4.528 3.919 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.532 6.713 5.511 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.240 6.370 5.215 1.00 0.00 H new ATOM 320 N PHE A 23 -0.091 6.874 -0.452 1.00 0.00 N ATOM 321 CA PHE A 23 1.057 7.530 -1.052 1.00 0.00 C ATOM 322 C PHE A 23 1.302 8.900 -0.415 1.00 0.00 C ATOM 323 O PHE A 23 0.536 9.836 -0.636 1.00 0.00 O ATOM 324 CB PHE A 23 0.738 7.721 -2.536 1.00 0.00 C ATOM 325 CG PHE A 23 1.798 8.514 -3.305 1.00 0.00 C ATOM 326 CD1 PHE A 23 3.107 8.418 -2.949 1.00 0.00 C ATOM 327 CD2 PHE A 23 1.431 9.313 -4.342 1.00 0.00 C ATOM 328 CE1 PHE A 23 4.091 9.153 -3.662 1.00 0.00 C ATOM 329 CE2 PHE A 23 2.414 10.048 -5.055 1.00 0.00 C ATOM 330 CZ PHE A 23 3.724 9.952 -4.699 1.00 0.00 C ATOM 0 H PHE A 23 -0.778 7.507 -0.044 1.00 0.00 H new ATOM 0 HA PHE A 23 1.951 6.925 -0.902 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.623 6.742 -3.001 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.221 8.232 -2.628 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.398 7.783 -2.125 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.391 9.389 -4.623 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.131 9.077 -3.380 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.123 10.683 -5.879 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.473 10.511 -5.241 1.00 0.00 H new ATOM 340 N LEU A 24 2.372 8.971 0.364 1.00 0.00 N ATOM 341 CA LEU A 24 2.724 10.209 1.037 1.00 0.00 C ATOM 342 C LEU A 24 3.340 11.178 0.026 1.00 0.00 C ATOM 343 O LEU A 24 4.553 11.176 -0.181 1.00 0.00 O ATOM 344 CB LEU A 24 3.622 9.926 2.243 1.00 0.00 C ATOM 345 CG LEU A 24 3.164 10.523 3.575 1.00 0.00 C ATOM 346 CD1 LEU A 24 2.048 9.681 4.198 1.00 0.00 C ATOM 347 CD2 LEU A 24 4.346 10.703 4.531 1.00 0.00 C ATOM 0 H LEU A 24 3.006 8.192 0.544 1.00 0.00 H new ATOM 0 HA LEU A 24 1.832 10.691 1.438 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.707 8.846 2.362 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.621 10.302 2.023 1.00 0.00 H new ATOM 0 HG LEU A 24 2.752 11.513 3.381 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.741 10.127 5.144 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.196 9.647 3.519 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.412 8.669 4.375 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.993 11.129 5.470 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.809 9.735 4.723 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.079 11.373 4.082 1.00 0.00 H new ATOM 359 N VAL A 25 2.477 11.981 -0.578 1.00 0.00 N ATOM 360 CA VAL A 25 2.909 12.897 -1.620 1.00 0.00 C ATOM 361 C VAL A 25 3.861 13.933 -1.020 1.00 0.00 C ATOM 362 O VAL A 25 4.725 14.463 -1.717 1.00 0.00 O ATOM 363 CB VAL A 25 1.692 13.527 -2.301 1.00 0.00 C ATOM 364 CG1 VAL A 25 2.114 14.660 -3.238 1.00 0.00 C ATOM 365 CG2 VAL A 25 0.876 12.472 -3.049 1.00 0.00 C ATOM 0 H VAL A 25 1.480 12.016 -0.366 1.00 0.00 H new ATOM 0 HA VAL A 25 3.458 12.362 -2.395 1.00 0.00 H new ATOM 0 HB VAL A 25 1.057 13.954 -1.525 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.230 15.091 -3.709 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.633 15.430 -2.667 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.780 14.268 -4.006 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.017 12.946 -3.524 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.499 12.003 -3.811 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.530 11.714 -2.346 1.00 0.00 H new ATOM 375 N GLN A 26 3.671 14.190 0.265 1.00 0.00 N ATOM 376 CA GLN A 26 4.450 15.209 0.948 1.00 0.00 C ATOM 377 C GLN A 26 5.917 14.784 1.039 1.00 0.00 C ATOM 378 O GLN A 26 6.807 15.628 1.129 1.00 0.00 O ATOM 379 CB GLN A 26 3.876 15.501 2.336 1.00 0.00 C ATOM 380 CG GLN A 26 3.669 14.206 3.125 1.00 0.00 C ATOM 381 CD GLN A 26 3.850 14.445 4.625 1.00 0.00 C ATOM 382 OE1 GLN A 26 4.776 13.954 5.252 1.00 0.00 O ATOM 383 NE2 GLN A 26 2.918 15.224 5.167 1.00 0.00 N ATOM 0 H GLN A 26 2.989 13.710 0.852 1.00 0.00 H new ATOM 0 HA GLN A 26 4.394 16.130 0.368 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.551 16.160 2.882 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.927 16.028 2.238 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.670 13.814 2.933 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.378 13.451 2.785 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.170 15.603 4.587 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.952 15.442 6.163 1.00 0.00 H new ATOM 392 N GLU A 27 6.123 13.476 1.012 1.00 0.00 N ATOM 393 CA GLU A 27 7.466 12.927 1.093 1.00 0.00 C ATOM 394 C GLU A 27 7.734 11.999 -0.093 1.00 0.00 C ATOM 395 O GLU A 27 8.756 11.318 -0.135 1.00 0.00 O ATOM 396 CB GLU A 27 7.682 12.198 2.420 1.00 0.00 C ATOM 397 CG GLU A 27 7.665 13.179 3.594 1.00 0.00 C ATOM 398 CD GLU A 27 8.907 14.072 3.582 1.00 0.00 C ATOM 399 OE1 GLU A 27 10.026 13.450 3.739 1.00 0.00 O ATOM 400 OE2 GLU A 27 8.788 15.296 3.428 1.00 0.00 O ATOM 0 H GLU A 27 5.382 12.779 0.935 1.00 0.00 H new ATOM 0 HA GLU A 27 8.177 13.752 1.050 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.904 11.447 2.557 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.635 11.669 2.397 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.768 13.797 3.543 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.619 12.627 4.533 1.00 0.00 H new ATOM 407 N ASP A 28 6.794 12.002 -1.029 1.00 0.00 N ATOM 408 CA ASP A 28 6.893 11.135 -2.190 1.00 0.00 C ATOM 409 C ASP A 28 7.324 9.737 -1.743 1.00 0.00 C ATOM 410 O ASP A 28 8.441 9.308 -2.025 1.00 0.00 O ATOM 411 CB ASP A 28 7.937 11.658 -3.179 1.00 0.00 C ATOM 412 CG ASP A 28 8.097 10.824 -4.453 1.00 0.00 C ATOM 413 OD1 ASP A 28 7.038 10.184 -4.820 1.00 0.00 O ATOM 414 OD2 ASP A 28 9.175 10.788 -5.061 1.00 0.00 O ATOM 0 H ASP A 28 5.962 12.591 -1.006 1.00 0.00 H new ATOM 0 HA ASP A 28 5.917 11.108 -2.675 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.670 12.677 -3.461 1.00 0.00 H new ATOM 0 HB3 ASP A 28 8.901 11.709 -2.673 1.00 0.00 H new ATOM 419 N LYS A 29 6.414 9.065 -1.054 1.00 0.00 N ATOM 420 CA LYS A 29 6.694 7.733 -0.545 1.00 0.00 C ATOM 421 C LYS A 29 5.529 6.803 -0.892 1.00 0.00 C ATOM 422 O LYS A 29 4.589 6.662 -0.112 1.00 0.00 O ATOM 423 CB LYS A 29 7.012 7.787 0.951 1.00 0.00 C ATOM 424 CG LYS A 29 8.477 8.161 1.187 1.00 0.00 C ATOM 425 CD LYS A 29 8.767 8.327 2.679 1.00 0.00 C ATOM 426 CE LYS A 29 10.215 8.762 2.911 1.00 0.00 C ATOM 427 NZ LYS A 29 10.474 8.953 4.356 1.00 0.00 N ATOM 0 H LYS A 29 5.482 9.418 -0.836 1.00 0.00 H new ATOM 0 HA LYS A 29 7.584 7.322 -1.023 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.364 8.516 1.438 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.802 6.819 1.406 1.00 0.00 H new ATOM 0 HG2 LYS A 29 9.125 7.389 0.771 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.708 9.088 0.663 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.089 9.066 3.105 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.579 7.386 3.197 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.895 8.011 2.510 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.413 9.690 2.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.461 9.248 4.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.837 9.686 4.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.305 8.059 4.860 1.00 0.00 H new ATOM 440 N PRO A 30 5.571 6.154 -2.064 1.00 0.00 N ATOM 441 CA PRO A 30 4.524 5.198 -2.434 1.00 0.00 C ATOM 442 C PRO A 30 4.561 3.943 -1.578 1.00 0.00 C ATOM 443 O PRO A 30 5.635 3.477 -1.198 1.00 0.00 O ATOM 444 CB PRO A 30 4.817 4.892 -3.904 1.00 0.00 C ATOM 445 CG PRO A 30 6.297 5.119 -4.028 1.00 0.00 C ATOM 446 CD PRO A 30 6.597 6.273 -3.116 1.00 0.00 C ATOM 0 HA PRO A 30 3.523 5.600 -2.278 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.546 3.868 -4.161 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.254 5.547 -4.569 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.857 4.231 -3.736 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.575 5.348 -5.057 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.604 6.208 -2.704 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.527 7.227 -3.639 1.00 0.00 H new ATOM 454 N ALA A 31 3.375 3.424 -1.295 1.00 0.00 N ATOM 455 CA ALA A 31 3.259 2.222 -0.486 1.00 0.00 C ATOM 456 C ALA A 31 1.825 1.693 -0.570 1.00 0.00 C ATOM 457 O ALA A 31 0.952 2.344 -1.142 1.00 0.00 O ATOM 458 CB ALA A 31 3.684 2.530 0.951 1.00 0.00 C ATOM 0 H ALA A 31 2.487 3.813 -1.611 1.00 0.00 H new ATOM 0 HA ALA A 31 3.921 1.442 -0.861 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.597 1.628 1.557 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.718 2.874 0.959 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.040 3.307 1.362 1.00 0.00 H new ATOM 464 N CYS A 32 1.628 0.518 0.011 1.00 0.00 N ATOM 465 CA CYS A 32 0.301 -0.073 0.070 1.00 0.00 C ATOM 466 C CYS A 32 0.023 -0.483 1.517 1.00 0.00 C ATOM 467 O CYS A 32 0.880 -0.330 2.386 1.00 0.00 O ATOM 468 CB CYS A 32 0.164 -1.252 -0.895 1.00 0.00 C ATOM 469 SG CYS A 32 -1.114 -1.042 -2.187 1.00 0.00 S ATOM 0 H CYS A 32 2.364 -0.040 0.444 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.441 0.659 -0.248 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.126 -1.420 -1.379 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.065 -2.149 -0.320 1.00 0.00 H new ATOM 474 N VAL A 33 -1.179 -0.999 1.732 1.00 0.00 N ATOM 475 CA VAL A 33 -1.576 -1.446 3.056 1.00 0.00 C ATOM 476 C VAL A 33 -2.397 -2.731 2.930 1.00 0.00 C ATOM 477 O VAL A 33 -2.971 -3.005 1.877 1.00 0.00 O ATOM 478 CB VAL A 33 -2.324 -0.327 3.784 1.00 0.00 C ATOM 479 CG1 VAL A 33 -2.524 0.884 2.870 1.00 0.00 C ATOM 480 CG2 VAL A 33 -3.661 -0.828 4.331 1.00 0.00 C ATOM 0 H VAL A 33 -1.891 -1.117 1.011 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.699 -1.678 3.660 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.713 -0.011 4.630 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.058 1.665 3.412 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.553 1.263 2.551 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.103 0.588 1.996 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -4.173 -0.013 4.844 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.280 -1.184 3.508 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.485 -1.644 5.032 1.00 0.00 H new ATOM 490 N CYS A 34 -2.428 -3.484 4.019 1.00 0.00 N ATOM 491 CA CYS A 34 -3.075 -4.785 4.012 1.00 0.00 C ATOM 492 C CYS A 34 -4.554 -4.587 4.352 1.00 0.00 C ATOM 493 O CYS A 34 -4.925 -3.586 4.961 1.00 0.00 O ATOM 494 CB CYS A 34 -2.394 -5.763 4.972 1.00 0.00 C ATOM 495 SG CYS A 34 -1.919 -7.365 4.227 1.00 0.00 S ATOM 0 H CYS A 34 -2.015 -3.218 4.913 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.987 -5.232 3.022 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.501 -5.288 5.379 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.064 -5.953 5.811 1.00 0.00 H new ATOM 500 N HIS A 35 -5.357 -5.559 3.944 1.00 0.00 N ATOM 501 CA HIS A 35 -6.780 -5.525 4.235 1.00 0.00 C ATOM 502 C HIS A 35 -7.087 -6.450 5.412 1.00 0.00 C ATOM 503 O HIS A 35 -8.246 -6.625 5.784 1.00 0.00 O ATOM 504 CB HIS A 35 -7.597 -5.863 2.986 1.00 0.00 C ATOM 505 CG HIS A 35 -8.169 -4.656 2.281 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.606 -3.395 2.376 1.00 0.00 N ATOM 507 CD2 HIS A 35 -9.257 -4.532 1.467 1.00 0.00 C ATOM 508 CE1 HIS A 35 -8.332 -2.557 1.650 1.00 0.00 C ATOM 509 NE2 HIS A 35 -9.354 -3.263 1.089 1.00 0.00 N ATOM 0 H HIS A 35 -5.049 -6.375 3.414 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.071 -4.516 4.527 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.965 -6.413 2.289 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -8.414 -6.528 3.267 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.774 -3.152 2.913 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.925 -5.330 1.179 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.146 -1.500 1.525 1.00 0.00 H new ATOM 517 N SER A 36 -6.026 -7.021 5.967 1.00 0.00 N ATOM 518 CA SER A 36 -6.165 -7.896 7.118 1.00 0.00 C ATOM 519 C SER A 36 -6.720 -9.252 6.680 1.00 0.00 C ATOM 520 O SER A 36 -7.623 -9.318 5.847 1.00 0.00 O ATOM 521 CB SER A 36 -7.070 -7.271 8.182 1.00 0.00 C ATOM 522 OG SER A 36 -6.862 -5.866 8.298 1.00 0.00 O ATOM 0 H SER A 36 -5.068 -6.894 5.640 1.00 0.00 H new ATOM 0 HA SER A 36 -5.178 -8.039 7.559 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.113 -7.464 7.930 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.881 -7.747 9.144 1.00 0.00 H new ATOM 0 HG SER A 36 -7.458 -5.503 8.985 1.00 0.00 H new ATOM 528 N GLY A 37 -6.158 -10.303 7.261 1.00 0.00 N ATOM 529 CA GLY A 37 -6.607 -11.652 6.965 1.00 0.00 C ATOM 530 C GLY A 37 -5.543 -12.426 6.184 1.00 0.00 C ATOM 531 O GLY A 37 -5.678 -13.630 5.971 1.00 0.00 O ATOM 0 H GLY A 37 -5.395 -10.246 7.936 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.834 -12.175 7.894 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.531 -11.613 6.387 1.00 0.00 H new ATOM 535 N TYR A 38 -4.511 -11.702 5.778 1.00 0.00 N ATOM 536 CA TYR A 38 -3.440 -12.299 4.997 1.00 0.00 C ATOM 537 C TYR A 38 -2.184 -11.427 5.032 1.00 0.00 C ATOM 538 O TYR A 38 -2.231 -10.282 5.480 1.00 0.00 O ATOM 539 CB TYR A 38 -3.957 -12.369 3.558 1.00 0.00 C ATOM 540 CG TYR A 38 -4.293 -11.005 2.951 1.00 0.00 C ATOM 541 CD1 TYR A 38 -5.353 -10.272 3.446 1.00 0.00 C ATOM 542 CD2 TYR A 38 -3.537 -10.508 1.908 1.00 0.00 C ATOM 543 CE1 TYR A 38 -5.669 -8.988 2.873 1.00 0.00 C ATOM 544 CE2 TYR A 38 -3.854 -9.225 1.337 1.00 0.00 C ATOM 545 CZ TYR A 38 -4.904 -8.528 1.847 1.00 0.00 C ATOM 546 OH TYR A 38 -5.203 -7.316 1.307 1.00 0.00 O ATOM 0 H TYR A 38 -4.393 -10.708 5.975 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.175 -13.278 5.395 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -3.206 -12.857 2.936 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -4.848 -12.996 3.533 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -5.945 -10.660 4.262 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -2.708 -11.082 1.521 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.495 -8.404 3.250 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -3.270 -8.825 0.521 1.00 0.00 H new ATOM 0 HH TYR A 38 -6.042 -7.380 0.804 1.00 0.00 H new ATOM 556 N VAL A 39 -1.089 -12.000 4.554 1.00 0.00 N ATOM 557 CA VAL A 39 0.174 -11.285 4.514 1.00 0.00 C ATOM 558 C VAL A 39 0.956 -11.710 3.269 1.00 0.00 C ATOM 559 O VAL A 39 0.364 -12.094 2.261 1.00 0.00 O ATOM 560 CB VAL A 39 0.949 -11.517 5.813 1.00 0.00 C ATOM 561 CG1 VAL A 39 0.060 -11.266 7.033 1.00 0.00 C ATOM 562 CG2 VAL A 39 1.548 -12.924 5.850 1.00 0.00 C ATOM 0 H VAL A 39 -1.051 -12.952 4.191 1.00 0.00 H new ATOM 0 HA VAL A 39 0.002 -10.211 4.441 1.00 0.00 H new ATOM 0 HB VAL A 39 1.772 -10.803 5.845 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.634 -11.438 7.943 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.296 -10.236 7.018 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.792 -11.945 7.008 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.093 -13.063 6.783 1.00 0.00 H new ATOM 0 HG22 VAL A 39 0.748 -13.662 5.784 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.230 -13.051 5.009 1.00 0.00 H new ATOM 572 N GLY A 40 2.272 -11.626 3.379 1.00 0.00 N ATOM 573 CA GLY A 40 3.146 -12.138 2.336 1.00 0.00 C ATOM 574 C GLY A 40 3.957 -11.009 1.697 1.00 0.00 C ATOM 575 O GLY A 40 4.091 -10.951 0.476 1.00 0.00 O ATOM 0 H GLY A 40 2.756 -11.211 4.175 1.00 0.00 H new ATOM 0 HA2 GLY A 40 3.822 -12.883 2.756 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.552 -12.641 1.573 1.00 0.00 H new ATOM 579 N ALA A 41 4.477 -10.141 2.552 1.00 0.00 N ATOM 580 CA ALA A 41 5.333 -9.060 2.093 1.00 0.00 C ATOM 581 C ALA A 41 4.466 -7.923 1.551 1.00 0.00 C ATOM 582 O ALA A 41 4.425 -6.838 2.128 1.00 0.00 O ATOM 583 CB ALA A 41 6.314 -9.594 1.047 1.00 0.00 C ATOM 0 H ALA A 41 4.322 -10.164 3.560 1.00 0.00 H new ATOM 0 HA ALA A 41 5.922 -8.661 2.919 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.956 -8.783 0.703 1.00 0.00 H new ATOM 0 HB2 ALA A 41 6.927 -10.379 1.490 1.00 0.00 H new ATOM 0 HB3 ALA A 41 5.759 -10.001 0.202 1.00 0.00 H new ATOM 589 N ARG A 42 3.793 -8.210 0.446 1.00 0.00 N ATOM 590 CA ARG A 42 3.025 -7.191 -0.250 1.00 0.00 C ATOM 591 C ARG A 42 1.527 -7.466 -0.109 1.00 0.00 C ATOM 592 O ARG A 42 0.713 -6.866 -0.810 1.00 0.00 O ATOM 593 CB ARG A 42 3.391 -7.142 -1.734 1.00 0.00 C ATOM 594 CG ARG A 42 3.507 -5.697 -2.224 1.00 0.00 C ATOM 595 CD ARG A 42 3.743 -5.648 -3.735 1.00 0.00 C ATOM 596 NE ARG A 42 3.993 -4.254 -4.163 1.00 0.00 N ATOM 597 CZ ARG A 42 4.529 -3.912 -5.353 1.00 0.00 C ATOM 598 NH1 ARG A 42 4.764 -4.858 -6.244 1.00 0.00 N ATOM 599 NH2 ARG A 42 4.821 -2.623 -5.629 1.00 0.00 N ATOM 0 H ARG A 42 3.764 -9.134 0.015 1.00 0.00 H new ATOM 0 HA ARG A 42 3.265 -6.229 0.203 1.00 0.00 H new ATOM 0 HB2 ARG A 42 4.335 -7.662 -1.896 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.634 -7.667 -2.316 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.597 -5.151 -1.977 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.328 -5.199 -1.708 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.594 -6.276 -3.999 1.00 0.00 H new ATOM 0 HD3 ARG A 42 2.876 -6.048 -4.260 1.00 0.00 H new ATOM 0 HE ARG A 42 3.744 -3.504 -3.518 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.541 -5.829 -6.027 1.00 0.00 H new ATOM 0 HH12 ARG A 42 5.169 -4.617 -7.149 1.00 0.00 H new ATOM 0 HH21 ARG A 42 4.637 -1.898 -4.935 1.00 0.00 H new ATOM 0 HH22 ARG A 42 5.226 -2.374 -6.531 1.00 0.00 H new ATOM 609 N CYS A 43 1.208 -8.375 0.802 1.00 0.00 N ATOM 610 CA CYS A 43 -0.181 -8.690 1.090 1.00 0.00 C ATOM 611 C CYS A 43 -0.768 -9.424 -0.118 1.00 0.00 C ATOM 612 O CYS A 43 -1.548 -8.853 -0.878 1.00 0.00 O ATOM 613 CB CYS A 43 -0.985 -7.435 1.440 1.00 0.00 C ATOM 614 SG CYS A 43 -0.430 -6.566 2.952 1.00 0.00 S ATOM 0 H CYS A 43 1.888 -8.903 1.350 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.236 -9.334 1.968 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.934 -6.742 0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.032 -7.713 1.561 1.00 0.00 H new ATOM 619 N GLU A 44 -0.369 -10.680 -0.257 1.00 0.00 N ATOM 620 CA GLU A 44 -0.805 -11.482 -1.387 1.00 0.00 C ATOM 621 C GLU A 44 -1.184 -12.889 -0.923 1.00 0.00 C ATOM 622 O GLU A 44 -2.192 -13.442 -1.363 1.00 0.00 O ATOM 623 CB GLU A 44 0.273 -11.534 -2.471 1.00 0.00 C ATOM 624 CG GLU A 44 1.595 -12.058 -1.905 1.00 0.00 C ATOM 625 CD GLU A 44 2.733 -11.871 -2.911 1.00 0.00 C ATOM 626 OE1 GLU A 44 3.338 -10.790 -2.968 1.00 0.00 O ATOM 627 OE2 GLU A 44 2.984 -12.899 -3.648 1.00 0.00 O ATOM 0 H GLU A 44 0.251 -11.161 0.394 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.688 -11.013 -1.822 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.057 -12.177 -3.287 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.421 -10.538 -2.889 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.832 -11.533 -0.980 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.495 -13.114 -1.655 1.00 0.00 H new ATOM 634 N HIS A 45 -0.357 -13.431 -0.040 1.00 0.00 N ATOM 635 CA HIS A 45 -0.563 -14.784 0.448 1.00 0.00 C ATOM 636 C HIS A 45 -1.476 -14.753 1.675 1.00 0.00 C ATOM 637 O HIS A 45 -1.299 -13.922 2.564 1.00 0.00 O ATOM 638 CB HIS A 45 0.775 -15.472 0.721 1.00 0.00 C ATOM 639 CG HIS A 45 1.138 -16.532 -0.291 1.00 0.00 C ATOM 640 ND1 HIS A 45 1.983 -16.290 -1.361 1.00 0.00 N ATOM 641 CD2 HIS A 45 0.763 -17.841 -0.385 1.00 0.00 C ATOM 642 CE1 HIS A 45 2.104 -17.409 -2.060 1.00 0.00 C ATOM 643 NE2 HIS A 45 1.347 -18.368 -1.454 1.00 0.00 N ATOM 0 H HIS A 45 0.457 -12.957 0.350 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.061 -15.379 -0.317 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.562 -14.718 0.741 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.743 -15.926 1.712 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.103 -18.360 0.295 1.00 0.00 H new ATOM 0 HE1 HIS A 45 2.698 -17.539 -2.953 1.00 0.00 H new ATOM 0 HE2 HIS A 45 1.246 -19.332 -1.771 1.00 0.00 H new ATOM 651 N ALA A 46 -2.433 -15.670 1.684 1.00 0.00 N ATOM 652 CA ALA A 46 -3.417 -15.714 2.752 1.00 0.00 C ATOM 653 C ALA A 46 -3.077 -16.859 3.707 1.00 0.00 C ATOM 654 O ALA A 46 -3.207 -18.028 3.351 1.00 0.00 O ATOM 655 CB ALA A 46 -4.817 -15.851 2.151 1.00 0.00 C ATOM 0 H ALA A 46 -2.548 -16.388 0.969 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.399 -14.789 3.328 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.555 -15.884 2.952 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.021 -14.997 1.505 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -4.874 -16.770 1.567 1.00 0.00 H new ATOM 661 N ASP A 47 -2.649 -16.481 4.903 1.00 0.00 N ATOM 662 CA ASP A 47 -2.293 -17.463 5.914 1.00 0.00 C ATOM 663 C ASP A 47 -3.452 -18.445 6.096 1.00 0.00 C ATOM 664 O ASP A 47 -4.616 -18.064 5.978 1.00 0.00 O ATOM 665 CB ASP A 47 -2.024 -16.792 7.262 1.00 0.00 C ATOM 666 CG ASP A 47 -1.719 -17.753 8.413 1.00 0.00 C ATOM 667 OD1 ASP A 47 -1.039 -18.774 8.229 1.00 0.00 O ATOM 668 OD2 ASP A 47 -2.217 -17.414 9.553 1.00 0.00 O ATOM 0 H ASP A 47 -2.541 -15.510 5.194 1.00 0.00 H new ATOM 0 HA ASP A 47 -1.392 -17.978 5.582 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -1.184 -16.107 7.149 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -2.892 -16.190 7.531 1.00 0.00 H new ATOM 673 N LEU A 48 -3.094 -19.688 6.382 1.00 0.00 N ATOM 674 CA LEU A 48 -4.090 -20.725 6.584 1.00 0.00 C ATOM 675 C LEU A 48 -3.988 -21.252 8.018 1.00 0.00 C ATOM 676 O LEU A 48 -4.949 -21.176 8.780 1.00 0.00 O ATOM 677 CB LEU A 48 -3.954 -21.814 5.518 1.00 0.00 C ATOM 678 CG LEU A 48 -4.095 -21.352 4.066 1.00 0.00 C ATOM 679 CD1 LEU A 48 -2.723 -21.126 3.427 1.00 0.00 C ATOM 680 CD2 LEU A 48 -4.949 -22.332 3.260 1.00 0.00 C ATOM 0 H LEU A 48 -2.128 -20.000 6.479 1.00 0.00 H new ATOM 0 HA LEU A 48 -5.094 -20.317 6.464 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -2.980 -22.289 5.634 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -4.707 -22.579 5.710 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.614 -20.393 4.061 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.852 -20.798 2.395 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.183 -20.362 3.986 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.156 -22.057 3.444 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -5.034 -21.980 2.232 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.480 -23.316 3.270 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -5.942 -22.399 3.703 1.00 0.00 H new ATOM 692 N LEU A 49 -2.814 -21.775 8.338 1.00 0.00 N ATOM 693 CA LEU A 49 -2.573 -22.314 9.666 1.00 0.00 C ATOM 694 C LEU A 49 -1.070 -22.299 9.954 1.00 0.00 C ATOM 695 O LEU A 49 -0.468 -23.348 10.177 1.00 0.00 O ATOM 696 CB LEU A 49 -3.213 -23.696 9.808 1.00 0.00 C ATOM 697 CG LEU A 49 -3.764 -24.042 11.193 1.00 0.00 C ATOM 698 CD1 LEU A 49 -2.694 -23.860 12.271 1.00 0.00 C ATOM 699 CD2 LEU A 49 -5.028 -23.234 11.498 1.00 0.00 C ATOM 0 H LEU A 49 -2.020 -21.837 7.701 1.00 0.00 H new ATOM 0 HA LEU A 49 -3.048 -21.689 10.422 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -4.026 -23.774 9.086 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.472 -24.447 9.536 1.00 0.00 H new ATOM 0 HG LEU A 49 -4.046 -25.095 11.194 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.112 -24.113 13.245 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.848 -24.514 12.058 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -2.358 -22.823 12.278 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -5.399 -23.499 12.488 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -4.795 -22.170 11.471 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -5.791 -23.457 10.753 1.00 0.00 H new ATOM 711 N ALA A 50 -0.510 -21.099 9.939 1.00 0.00 N ATOM 712 CA ALA A 50 0.912 -20.934 10.197 1.00 0.00 C ATOM 713 C ALA A 50 1.706 -21.829 9.245 1.00 0.00 C ATOM 714 O ALA A 50 2.658 -22.489 9.657 1.00 0.00 O ATOM 715 CB ALA A 50 1.202 -21.243 11.667 1.00 0.00 C ATOM 0 H ALA A 50 -1.014 -20.232 9.753 1.00 0.00 H new ATOM 0 HA ALA A 50 1.219 -19.904 10.013 1.00 0.00 H new ATOM 0 HB1 ALA A 50 2.267 -21.120 11.861 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.636 -20.560 12.301 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.909 -22.270 11.888 1.00 0.00 H new TER 721 ALA A 50