USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 332 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 18 CYS SG : rot 118:sc= 1.37 USER MOD Set 1.2: A 23 SER OG : rot 112:sc= 1.08 USER MOD Set 1.3: A 37 CYS SG : rot -87:sc= 2.08 USER MOD Set 2.1: A 4 CYS SG : rot 70:sc= 1.9 USER MOD Set 2.2: A 5 HIS : no HD1:sc= -0.127 X(o=5.6,f=5.4) USER MOD Set 2.3: A 11 CYS SG : rot 17:sc= 1.1 USER MOD Set 2.4: A 30 CYS SG : rot -19:sc= 1.56 USER MOD Set 2.5: A 36 CYS SG : rot 61:sc= 1.19 USER MOD Set 3.1: A 3 GLN : amide:sc= -0.124 K(o=-0.23,f=-6.1!) USER MOD Set 3.2: A 28 MET CE :methyl -146:sc= -0.102 (180deg=0) USER MOD Single : A 1 TYR N :NH3+ 145:sc= 1.22 (180deg=1.04) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HE2:sc= 0.158 K(o=0.16,f=-0.71) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.338) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -174:sc= 1.83 (180deg=1.8) USER MOD Single : A 35 LYS NZ :NH3+ -142:sc= -1.21 (180deg=-2.1!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0202) USER MOD Single : A 41 SER OG : rot 94:sc= 1.3 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -10.168 -4.287 -4.981 1.00 0.00 N ATOM 2 CA TYR A 1 -8.972 -4.999 -4.516 1.00 0.00 C ATOM 3 C TYR A 1 -8.049 -5.394 -5.671 1.00 0.00 C ATOM 4 O TYR A 1 -6.858 -5.113 -5.569 1.00 0.00 O ATOM 5 CB TYR A 1 -9.316 -6.168 -3.583 1.00 0.00 C ATOM 6 CG TYR A 1 -10.155 -7.224 -4.266 1.00 0.00 C ATOM 7 CD1 TYR A 1 -11.561 -7.110 -4.290 1.00 0.00 C ATOM 8 CD2 TYR A 1 -9.519 -8.270 -4.961 1.00 0.00 C ATOM 9 CE1 TYR A 1 -12.323 -7.977 -5.095 1.00 0.00 C ATOM 10 CE2 TYR A 1 -10.279 -9.122 -5.777 1.00 0.00 C ATOM 11 CZ TYR A 1 -11.678 -8.953 -5.889 1.00 0.00 C ATOM 12 OH TYR A 1 -12.388 -9.692 -6.781 1.00 0.00 O ATOM 0 H1 TYR A 1 -10.979 -4.543 -4.383 1.00 0.00 H new ATOM 0 H2 TYR A 1 -10.006 -3.261 -4.924 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.368 -4.551 -5.967 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.400 -4.298 -3.908 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -8.394 -6.621 -3.217 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -9.852 -5.789 -2.713 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -12.052 -6.358 -3.691 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -8.453 -8.416 -4.867 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -13.400 -7.897 -5.106 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -9.790 -9.914 -6.325 1.00 0.00 H new ATOM 0 HH TYR A 1 -11.787 -10.314 -7.242 1.00 0.00 H new ATOM 22 N LYS A 2 -8.532 -6.042 -6.746 1.00 0.00 N ATOM 23 CA LYS A 2 -7.725 -6.608 -7.834 1.00 0.00 C ATOM 24 C LYS A 2 -6.626 -5.661 -8.305 1.00 0.00 C ATOM 25 O LYS A 2 -5.470 -6.072 -8.336 1.00 0.00 O ATOM 26 CB LYS A 2 -8.624 -6.980 -9.031 1.00 0.00 C ATOM 27 CG LYS A 2 -9.096 -8.430 -9.130 1.00 0.00 C ATOM 28 CD LYS A 2 -7.958 -9.448 -9.246 1.00 0.00 C ATOM 29 CE LYS A 2 -8.519 -10.772 -9.764 1.00 0.00 C ATOM 30 NZ LYS A 2 -7.481 -11.804 -9.901 1.00 0.00 N ATOM 0 H LYS A 2 -9.532 -6.190 -6.883 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.245 -7.500 -7.433 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.506 -6.340 -9.002 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.084 -6.738 -9.946 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.694 -8.668 -8.250 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.750 -8.530 -9.997 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -7.189 -9.076 -9.922 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.485 -9.595 -8.275 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.293 -11.127 -9.083 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.995 -10.609 -10.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.910 -12.683 -10.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.755 -11.479 -10.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.043 -11.981 -8.974 1.00 0.00 H new ATOM 44 N GLN A 3 -6.958 -4.427 -8.679 1.00 0.00 N ATOM 45 CA GLN A 3 -6.003 -3.484 -9.248 1.00 0.00 C ATOM 46 C GLN A 3 -4.842 -3.217 -8.295 1.00 0.00 C ATOM 47 O GLN A 3 -3.690 -3.140 -8.730 1.00 0.00 O ATOM 48 CB GLN A 3 -6.749 -2.200 -9.620 1.00 0.00 C ATOM 49 CG GLN A 3 -5.853 -1.223 -10.385 1.00 0.00 C ATOM 50 CD GLN A 3 -5.322 -0.085 -9.516 1.00 0.00 C ATOM 51 OE1 GLN A 3 -5.148 -0.213 -8.307 1.00 0.00 O ATOM 52 NE2 GLN A 3 -5.066 1.073 -10.095 1.00 0.00 N ATOM 0 H GLN A 3 -7.903 -4.053 -8.594 1.00 0.00 H new ATOM 0 HA GLN A 3 -5.559 -3.911 -10.147 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -7.619 -2.448 -10.228 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -7.120 -1.720 -8.714 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.011 -1.769 -10.810 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -6.415 -0.803 -11.219 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -5.209 1.184 -11.099 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.725 1.857 -9.539 1.00 0.00 H new ATOM 61 N CYS A 4 -5.145 -3.096 -7.004 1.00 0.00 N ATOM 62 CA CYS A 4 -4.151 -2.946 -5.963 1.00 0.00 C ATOM 63 C CYS A 4 -3.374 -4.256 -5.843 1.00 0.00 C ATOM 64 O CYS A 4 -2.176 -4.252 -6.116 1.00 0.00 O ATOM 65 CB CYS A 4 -4.855 -2.475 -4.685 1.00 0.00 C ATOM 66 SG CYS A 4 -4.287 -3.094 -3.099 1.00 0.00 S ATOM 0 H CYS A 4 -6.103 -3.100 -6.655 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.407 -2.182 -6.188 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.790 -1.387 -4.656 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.911 -2.729 -4.778 1.00 0.00 H new ATOM 0 HG CYS A 4 -3.121 -2.588 -2.828 1.00 0.00 H new ATOM 71 N HIS A 5 -4.022 -5.379 -5.525 1.00 0.00 N ATOM 72 CA HIS A 5 -3.346 -6.660 -5.327 1.00 0.00 C ATOM 73 C HIS A 5 -2.467 -7.039 -6.533 1.00 0.00 C ATOM 74 O HIS A 5 -1.423 -7.657 -6.335 1.00 0.00 O ATOM 75 CB HIS A 5 -4.365 -7.766 -5.013 1.00 0.00 C ATOM 76 CG HIS A 5 -4.936 -7.786 -3.607 1.00 0.00 C ATOM 77 ND1 HIS A 5 -5.341 -8.925 -2.950 1.00 0.00 N ATOM 78 CD2 HIS A 5 -5.092 -6.744 -2.729 1.00 0.00 C ATOM 79 CE1 HIS A 5 -5.737 -8.577 -1.714 1.00 0.00 C ATOM 80 NE2 HIS A 5 -5.670 -7.244 -1.556 1.00 0.00 N ATOM 0 H HIS A 5 -5.033 -5.424 -5.398 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.681 -6.552 -4.470 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.193 -7.675 -5.716 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.891 -8.729 -5.202 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.817 -5.716 -2.911 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -6.063 -9.271 -0.954 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.978 -6.706 -0.746 1.00 0.00 H new ATOM 88 N LYS A 6 -2.774 -6.577 -7.756 1.00 0.00 N ATOM 89 CA LYS A 6 -1.944 -6.762 -8.941 1.00 0.00 C ATOM 90 C LYS A 6 -0.464 -6.461 -8.698 1.00 0.00 C ATOM 91 O LYS A 6 0.362 -7.321 -9.012 1.00 0.00 O ATOM 92 CB LYS A 6 -2.501 -5.961 -10.120 1.00 0.00 C ATOM 93 CG LYS A 6 -2.645 -6.908 -11.316 1.00 0.00 C ATOM 94 CD LYS A 6 -2.690 -6.151 -12.629 1.00 0.00 C ATOM 95 CE LYS A 6 -4.054 -5.498 -12.871 1.00 0.00 C ATOM 96 NZ LYS A 6 -4.000 -4.542 -13.992 1.00 0.00 N ATOM 0 H LYS A 6 -3.628 -6.053 -7.945 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.987 -7.822 -9.192 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.466 -5.525 -9.862 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.834 -5.135 -10.367 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.810 -7.608 -11.328 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.554 -7.498 -11.205 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.916 -5.384 -12.631 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.465 -6.834 -13.448 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.796 -6.268 -13.083 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.378 -4.983 -11.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.939 -4.117 -14.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.309 -3.795 -13.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.714 -5.040 -14.859 1.00 0.00 H new ATOM 110 N LYS A 7 -0.091 -5.291 -8.157 1.00 0.00 N ATOM 111 CA LYS A 7 1.318 -4.940 -7.946 1.00 0.00 C ATOM 112 C LYS A 7 1.914 -5.616 -6.702 1.00 0.00 C ATOM 113 O LYS A 7 3.103 -5.433 -6.423 1.00 0.00 O ATOM 114 CB LYS A 7 1.469 -3.417 -7.870 1.00 0.00 C ATOM 115 CG LYS A 7 2.380 -2.849 -8.955 1.00 0.00 C ATOM 116 CD LYS A 7 2.013 -1.386 -9.197 1.00 0.00 C ATOM 117 CE LYS A 7 3.257 -0.569 -9.473 1.00 0.00 C ATOM 118 NZ LYS A 7 2.922 0.791 -9.930 1.00 0.00 N ATOM 0 H LYS A 7 -0.749 -4.572 -7.858 1.00 0.00 H new ATOM 0 HA LYS A 7 1.883 -5.315 -8.799 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.485 -2.956 -7.953 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.867 -3.146 -6.892 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.424 -2.930 -8.651 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.271 -3.422 -9.876 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.327 -1.311 -10.040 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.493 -0.986 -8.326 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.863 -0.511 -8.569 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.861 -1.069 -10.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.798 1.322 -10.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.365 0.735 -10.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.367 1.277 -9.197 1.00 0.00 H new ATOM 132 N GLY A 8 1.109 -6.361 -5.941 1.00 0.00 N ATOM 133 CA GLY A 8 1.501 -7.089 -4.745 1.00 0.00 C ATOM 134 C GLY A 8 1.077 -6.408 -3.453 1.00 0.00 C ATOM 135 O GLY A 8 1.129 -7.044 -2.402 1.00 0.00 O ATOM 0 H GLY A 8 0.119 -6.475 -6.158 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.067 -8.088 -4.779 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.584 -7.212 -4.743 1.00 0.00 H new ATOM 139 N GLY A 9 0.677 -5.136 -3.510 1.00 0.00 N ATOM 140 CA GLY A 9 0.223 -4.350 -2.380 1.00 0.00 C ATOM 141 C GLY A 9 -1.024 -4.954 -1.755 1.00 0.00 C ATOM 142 O GLY A 9 -2.018 -5.180 -2.437 1.00 0.00 O ATOM 0 H GLY A 9 0.663 -4.611 -4.385 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.015 -4.291 -1.633 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.013 -3.331 -2.704 1.00 0.00 H new ATOM 146 N HIS A 10 -0.963 -5.175 -0.447 1.00 0.00 N ATOM 147 CA HIS A 10 -2.012 -5.777 0.370 1.00 0.00 C ATOM 148 C HIS A 10 -3.113 -4.824 0.858 1.00 0.00 C ATOM 149 O HIS A 10 -4.130 -5.294 1.370 1.00 0.00 O ATOM 150 CB HIS A 10 -1.302 -6.326 1.609 1.00 0.00 C ATOM 151 CG HIS A 10 -1.901 -7.574 2.179 1.00 0.00 C ATOM 152 ND1 HIS A 10 -3.148 -7.673 2.754 1.00 0.00 N ATOM 153 CD2 HIS A 10 -1.246 -8.757 2.366 1.00 0.00 C ATOM 154 CE1 HIS A 10 -3.241 -8.894 3.304 1.00 0.00 C ATOM 155 NE2 HIS A 10 -2.109 -9.584 3.087 1.00 0.00 N ATOM 0 H HIS A 10 -0.139 -4.927 0.101 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.521 -6.514 -0.251 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.261 -6.524 1.355 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.301 -5.556 2.380 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -3.869 -6.951 2.761 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.253 -9.005 2.023 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.100 -9.267 3.842 1.00 0.00 H new ATOM 163 N CYS A 11 -2.870 -3.509 0.772 1.00 0.00 N ATOM 164 CA CYS A 11 -3.461 -2.454 1.601 1.00 0.00 C ATOM 165 C CYS A 11 -2.916 -2.510 3.039 1.00 0.00 C ATOM 166 O CYS A 11 -3.257 -3.419 3.790 1.00 0.00 O ATOM 167 CB CYS A 11 -4.996 -2.462 1.586 1.00 0.00 C ATOM 168 SG CYS A 11 -5.742 -2.398 -0.055 1.00 0.00 S ATOM 0 H CYS A 11 -2.219 -3.134 0.083 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.159 -1.507 1.154 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.345 -3.362 2.092 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.355 -1.611 2.165 1.00 0.00 H new ATOM 0 HG CYS A 11 -4.852 -2.711 -0.949 1.00 0.00 H new ATOM 173 N PHE A 12 -2.084 -1.535 3.425 1.00 0.00 N ATOM 174 CA PHE A 12 -1.596 -1.343 4.798 1.00 0.00 C ATOM 175 C PHE A 12 -1.836 0.108 5.203 1.00 0.00 C ATOM 176 O PHE A 12 -1.978 0.956 4.312 1.00 0.00 O ATOM 177 CB PHE A 12 -0.110 -1.752 4.929 1.00 0.00 C ATOM 178 CG PHE A 12 0.197 -3.196 4.623 1.00 0.00 C ATOM 179 CD1 PHE A 12 -0.521 -4.229 5.247 1.00 0.00 C ATOM 180 CD2 PHE A 12 1.223 -3.502 3.721 1.00 0.00 C ATOM 181 CE1 PHE A 12 -0.255 -5.563 4.906 1.00 0.00 C ATOM 182 CE2 PHE A 12 1.461 -4.834 3.345 1.00 0.00 C ATOM 183 CZ PHE A 12 0.739 -5.870 3.960 1.00 0.00 C ATOM 0 H PHE A 12 -1.721 -0.839 2.774 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.146 -1.992 5.479 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.481 -1.124 4.262 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.219 -1.536 5.945 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.274 -3.997 5.986 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.834 -2.711 3.313 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.817 -6.359 5.372 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.196 -5.061 2.587 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.947 -6.899 3.707 1.00 0.00 H new ATOM 193 N PRO A 13 -1.937 0.429 6.502 1.00 0.00 N ATOM 194 CA PRO A 13 -2.203 1.798 6.897 1.00 0.00 C ATOM 195 C PRO A 13 -0.964 2.627 6.572 1.00 0.00 C ATOM 196 O PRO A 13 0.149 2.108 6.637 1.00 0.00 O ATOM 197 CB PRO A 13 -2.522 1.735 8.384 1.00 0.00 C ATOM 198 CG PRO A 13 -1.815 0.489 8.897 1.00 0.00 C ATOM 199 CD PRO A 13 -1.715 -0.422 7.670 1.00 0.00 C ATOM 0 HA PRO A 13 -3.037 2.268 6.376 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.168 2.628 8.900 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -3.597 1.674 8.553 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.829 0.727 9.297 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.379 0.014 9.700 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.737 -0.901 7.621 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.458 -1.218 7.717 1.00 0.00 H new ATOM 207 N LYS A 14 -1.124 3.908 6.229 1.00 0.00 N ATOM 208 CA LYS A 14 -0.008 4.843 6.111 1.00 0.00 C ATOM 209 C LYS A 14 0.882 4.708 7.333 1.00 0.00 C ATOM 210 O LYS A 14 2.087 4.583 7.148 1.00 0.00 O ATOM 211 CB LYS A 14 -0.486 6.289 5.879 1.00 0.00 C ATOM 212 CG LYS A 14 0.598 7.374 6.105 1.00 0.00 C ATOM 213 CD LYS A 14 1.231 8.004 4.856 1.00 0.00 C ATOM 214 CE LYS A 14 2.012 7.042 3.963 1.00 0.00 C ATOM 215 NZ LYS A 14 2.761 7.754 2.908 1.00 0.00 N ATOM 0 H LYS A 14 -2.033 4.324 6.026 1.00 0.00 H new ATOM 0 HA LYS A 14 0.578 4.591 5.227 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.859 6.375 4.858 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.326 6.490 6.543 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.157 8.174 6.700 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.396 6.935 6.703 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.442 8.465 4.262 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.900 8.804 5.172 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.706 6.463 4.573 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.323 6.333 3.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.277 7.066 2.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.097 8.286 2.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.437 8.412 3.346 1.00 0.00 H new ATOM 229 N GLU A 15 0.296 4.663 8.527 1.00 0.00 N ATOM 230 CA GLU A 15 1.056 4.666 9.779 1.00 0.00 C ATOM 231 C GLU A 15 2.048 3.506 9.899 1.00 0.00 C ATOM 232 O GLU A 15 3.038 3.638 10.606 1.00 0.00 O ATOM 233 CB GLU A 15 0.134 4.770 10.998 1.00 0.00 C ATOM 234 CG GLU A 15 -0.845 3.607 11.112 1.00 0.00 C ATOM 235 CD GLU A 15 -1.335 3.370 12.535 1.00 0.00 C ATOM 236 OE1 GLU A 15 -2.248 4.109 12.973 1.00 0.00 O ATOM 237 OE2 GLU A 15 -0.808 2.441 13.189 1.00 0.00 O ATOM 0 H GLU A 15 -0.715 4.624 8.656 1.00 0.00 H new ATOM 0 HA GLU A 15 1.671 5.566 9.754 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.741 4.815 11.902 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.426 5.704 10.943 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.702 3.798 10.467 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.365 2.700 10.744 1.00 0.00 H new ATOM 244 N LYS A 16 1.842 2.410 9.157 1.00 0.00 N ATOM 245 CA LYS A 16 2.787 1.301 9.127 1.00 0.00 C ATOM 246 C LYS A 16 4.157 1.738 8.630 1.00 0.00 C ATOM 247 O LYS A 16 5.151 1.165 9.061 1.00 0.00 O ATOM 248 CB LYS A 16 2.181 0.139 8.308 1.00 0.00 C ATOM 249 CG LYS A 16 2.377 0.212 6.787 1.00 0.00 C ATOM 250 CD LYS A 16 3.541 -0.634 6.298 1.00 0.00 C ATOM 251 CE LYS A 16 3.413 -2.152 6.202 1.00 0.00 C ATOM 252 NZ LYS A 16 3.879 -2.876 7.407 1.00 0.00 N ATOM 0 H LYS A 16 1.021 2.273 8.567 1.00 0.00 H new ATOM 0 HA LYS A 16 2.957 0.941 10.142 1.00 0.00 H new ATOM 0 HB2 LYS A 16 2.614 -0.795 8.665 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.112 0.094 8.515 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.463 -0.116 6.292 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.542 1.250 6.497 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.807 -0.271 5.305 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.388 -0.424 6.952 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.369 -2.407 6.019 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.982 -2.500 5.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.559 -3.612 7.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.340 -2.208 8.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.066 -3.317 7.883 1.00 0.00 H new ATOM 266 N ILE A 17 4.172 2.702 7.700 1.00 0.00 N ATOM 267 CA ILE A 17 5.302 3.230 6.959 1.00 0.00 C ATOM 268 C ILE A 17 6.089 2.040 6.379 1.00 0.00 C ATOM 269 O ILE A 17 6.916 1.413 7.031 1.00 0.00 O ATOM 270 CB ILE A 17 6.040 4.230 7.890 1.00 0.00 C ATOM 271 CG1 ILE A 17 5.483 5.651 7.610 1.00 0.00 C ATOM 272 CG2 ILE A 17 7.561 4.281 7.659 1.00 0.00 C ATOM 273 CD1 ILE A 17 5.629 6.592 8.811 1.00 0.00 C ATOM 0 H ILE A 17 3.307 3.169 7.430 1.00 0.00 H new ATOM 0 HA ILE A 17 5.053 3.822 6.078 1.00 0.00 H new ATOM 0 HB ILE A 17 5.871 3.895 8.913 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.004 6.079 6.753 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.430 5.577 7.338 1.00 0.00 H new ATOM 0 HG21 ILE A 17 8.009 5.000 8.344 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.989 3.295 7.837 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.763 4.584 6.632 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.223 7.571 8.558 1.00 0.00 H new ATOM 0 HD12 ILE A 17 5.085 6.183 9.662 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.683 6.692 9.069 1.00 0.00 H new ATOM 285 N CYS A 18 5.762 1.648 5.142 1.00 0.00 N ATOM 286 CA CYS A 18 6.537 0.593 4.498 1.00 0.00 C ATOM 287 C CYS A 18 7.925 1.179 4.222 1.00 0.00 C ATOM 288 O CYS A 18 7.977 2.304 3.712 1.00 0.00 O ATOM 289 CB CYS A 18 5.957 0.168 3.149 1.00 0.00 C ATOM 290 SG CYS A 18 6.978 -1.124 2.416 1.00 0.00 S ATOM 0 H CYS A 18 4.996 2.031 4.588 1.00 0.00 H new ATOM 0 HA CYS A 18 6.542 -0.279 5.152 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.937 -0.194 3.280 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.907 1.026 2.479 1.00 0.00 H new ATOM 0 HG CYS A 18 6.273 -2.207 2.277 1.00 0.00 H new ATOM 295 N LEU A 19 9.006 0.419 4.412 1.00 0.00 N ATOM 296 CA LEU A 19 10.344 0.834 4.006 1.00 0.00 C ATOM 297 C LEU A 19 11.089 -0.328 3.321 1.00 0.00 C ATOM 298 O LEU A 19 10.902 -1.492 3.689 1.00 0.00 O ATOM 299 CB LEU A 19 11.092 1.384 5.243 1.00 0.00 C ATOM 300 CG LEU A 19 11.654 2.811 5.090 1.00 0.00 C ATOM 301 CD1 LEU A 19 10.605 3.853 4.681 1.00 0.00 C ATOM 302 CD2 LEU A 19 12.249 3.257 6.422 1.00 0.00 C ATOM 0 H LEU A 19 8.975 -0.501 4.852 1.00 0.00 H new ATOM 0 HA LEU A 19 10.286 1.632 3.266 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.413 1.368 6.095 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.915 0.710 5.479 1.00 0.00 H new ATOM 0 HG LEU A 19 12.397 2.759 4.294 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.078 4.831 4.594 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.170 3.574 3.721 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.820 3.895 5.437 1.00 0.00 H new ATOM 0 HD21 LEU A 19 12.649 4.266 6.322 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.474 3.248 7.188 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.050 2.576 6.709 1.00 0.00 H new ATOM 314 N PRO A 20 11.959 -0.035 2.338 1.00 0.00 N ATOM 315 CA PRO A 20 12.128 1.275 1.733 1.00 0.00 C ATOM 316 C PRO A 20 10.911 1.653 0.876 1.00 0.00 C ATOM 317 O PRO A 20 10.144 0.773 0.472 1.00 0.00 O ATOM 318 CB PRO A 20 13.377 1.185 0.882 1.00 0.00 C ATOM 319 CG PRO A 20 13.380 -0.269 0.433 1.00 0.00 C ATOM 320 CD PRO A 20 12.742 -1.014 1.608 1.00 0.00 C ATOM 0 HA PRO A 20 12.219 2.049 2.495 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.338 1.869 0.034 1.00 0.00 H new ATOM 0 HB3 PRO A 20 14.272 1.434 1.452 1.00 0.00 H new ATOM 0 HG2 PRO A 20 12.809 -0.406 -0.485 1.00 0.00 H new ATOM 0 HG3 PRO A 20 14.391 -0.625 0.235 1.00 0.00 H new ATOM 0 HD2 PRO A 20 12.111 -1.830 1.254 1.00 0.00 H new ATOM 0 HD3 PRO A 20 13.506 -1.456 2.248 1.00 0.00 H new ATOM 328 N PRO A 21 10.714 2.948 0.597 1.00 0.00 N ATOM 329 CA PRO A 21 9.530 3.441 -0.082 1.00 0.00 C ATOM 330 C PRO A 21 9.627 3.199 -1.602 1.00 0.00 C ATOM 331 O PRO A 21 9.870 4.124 -2.386 1.00 0.00 O ATOM 332 CB PRO A 21 9.436 4.916 0.335 1.00 0.00 C ATOM 333 CG PRO A 21 10.883 5.335 0.609 1.00 0.00 C ATOM 334 CD PRO A 21 11.582 4.040 1.019 1.00 0.00 C ATOM 0 HA PRO A 21 8.613 2.921 0.194 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.990 5.523 -0.453 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.814 5.038 1.222 1.00 0.00 H new ATOM 0 HG2 PRO A 21 11.344 5.773 -0.276 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.937 6.083 1.400 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.561 3.962 0.547 1.00 0.00 H new ATOM 0 HD3 PRO A 21 11.745 4.012 2.096 1.00 0.00 H new ATOM 342 N SER A 22 9.411 1.953 -2.034 1.00 0.00 N ATOM 343 CA SER A 22 9.257 1.569 -3.441 1.00 0.00 C ATOM 344 C SER A 22 7.998 0.718 -3.638 1.00 0.00 C ATOM 345 O SER A 22 7.200 0.996 -4.532 1.00 0.00 O ATOM 346 CB SER A 22 10.497 0.870 -3.980 1.00 0.00 C ATOM 347 OG SER A 22 11.707 1.547 -3.682 1.00 0.00 O ATOM 0 H SER A 22 9.336 1.160 -1.396 1.00 0.00 H new ATOM 0 HA SER A 22 9.138 2.484 -4.021 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.544 -0.138 -3.567 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.405 0.768 -5.061 1.00 0.00 H new ATOM 0 HG SER A 22 12.462 1.046 -4.054 1.00 0.00 H new ATOM 353 N SER A 23 7.760 -0.281 -2.785 1.00 0.00 N ATOM 354 CA SER A 23 6.534 -1.042 -2.726 1.00 0.00 C ATOM 355 C SER A 23 5.342 -0.177 -2.337 1.00 0.00 C ATOM 356 O SER A 23 4.220 -0.535 -2.681 1.00 0.00 O ATOM 357 CB SER A 23 6.700 -2.134 -1.684 1.00 0.00 C ATOM 358 OG SER A 23 7.388 -1.709 -0.539 1.00 0.00 O ATOM 0 H SER A 23 8.448 -0.584 -2.096 1.00 0.00 H new ATOM 0 HA SER A 23 6.341 -1.455 -3.716 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.716 -2.501 -1.393 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.234 -2.973 -2.129 1.00 0.00 H new ATOM 0 HG SER A 23 6.774 -1.692 0.224 1.00 0.00 H new ATOM 364 N ASP A 24 5.526 0.925 -1.607 1.00 0.00 N ATOM 365 CA ASP A 24 4.445 1.881 -1.449 1.00 0.00 C ATOM 366 C ASP A 24 4.501 2.847 -2.628 1.00 0.00 C ATOM 367 O ASP A 24 5.099 3.916 -2.516 1.00 0.00 O ATOM 368 CB ASP A 24 4.467 2.626 -0.120 1.00 0.00 C ATOM 369 CG ASP A 24 3.337 3.673 -0.069 1.00 0.00 C ATOM 370 OD1 ASP A 24 2.257 3.481 -0.685 1.00 0.00 O ATOM 371 OD2 ASP A 24 3.507 4.654 0.694 1.00 0.00 O ATOM 0 H ASP A 24 6.394 1.168 -1.129 1.00 0.00 H new ATOM 0 HA ASP A 24 3.503 1.332 -1.438 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.353 1.919 0.702 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.431 3.116 0.013 1.00 0.00 H new ATOM 376 N PHE A 25 3.944 2.453 -3.773 1.00 0.00 N ATOM 377 CA PHE A 25 3.829 3.277 -4.993 1.00 0.00 C ATOM 378 C PHE A 25 2.821 4.428 -4.794 1.00 0.00 C ATOM 379 O PHE A 25 2.036 4.741 -5.691 1.00 0.00 O ATOM 380 CB PHE A 25 3.508 2.390 -6.228 1.00 0.00 C ATOM 381 CG PHE A 25 3.019 1.009 -5.882 1.00 0.00 C ATOM 382 CD1 PHE A 25 1.731 0.914 -5.358 1.00 0.00 C ATOM 383 CD2 PHE A 25 3.857 -0.123 -5.933 1.00 0.00 C ATOM 384 CE1 PHE A 25 1.296 -0.271 -4.771 1.00 0.00 C ATOM 385 CE2 PHE A 25 3.416 -1.326 -5.363 1.00 0.00 C ATOM 386 CZ PHE A 25 2.160 -1.381 -4.735 1.00 0.00 C ATOM 0 H PHE A 25 3.545 1.522 -3.889 1.00 0.00 H new ATOM 0 HA PHE A 25 4.792 3.748 -5.191 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.753 2.890 -6.835 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.404 2.303 -6.842 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.067 1.764 -5.408 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.827 -0.065 -6.405 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.305 -0.338 -4.347 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.039 -2.207 -5.406 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.856 -2.281 -4.221 1.00 0.00 H new ATOM 396 N GLY A 26 2.843 5.109 -3.647 1.00 0.00 N ATOM 397 CA GLY A 26 1.771 5.952 -3.134 1.00 0.00 C ATOM 398 C GLY A 26 0.377 5.406 -3.435 1.00 0.00 C ATOM 399 O GLY A 26 -0.406 6.013 -4.166 1.00 0.00 O ATOM 0 H GLY A 26 3.650 5.084 -3.023 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.887 6.059 -2.055 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.864 6.949 -3.565 1.00 0.00 H new ATOM 403 N LYS A 27 0.088 4.272 -2.791 1.00 0.00 N ATOM 404 CA LYS A 27 -1.152 3.501 -2.821 1.00 0.00 C ATOM 405 C LYS A 27 -1.630 3.057 -4.199 1.00 0.00 C ATOM 406 O LYS A 27 -0.988 3.287 -5.218 1.00 0.00 O ATOM 407 CB LYS A 27 -2.241 4.182 -1.975 1.00 0.00 C ATOM 408 CG LYS A 27 -3.165 5.177 -2.690 1.00 0.00 C ATOM 409 CD LYS A 27 -4.561 5.071 -2.065 1.00 0.00 C ATOM 410 CE LYS A 27 -5.581 5.897 -2.854 1.00 0.00 C ATOM 411 NZ LYS A 27 -6.688 5.056 -3.367 1.00 0.00 N ATOM 0 H LYS A 27 0.779 3.834 -2.182 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.910 2.547 -2.353 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.862 3.403 -1.533 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.752 4.705 -1.153 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.780 6.192 -2.590 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.209 4.956 -3.756 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.874 4.027 -2.041 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.528 5.418 -1.032 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.986 6.682 -2.215 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.082 6.391 -3.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.303 5.628 -3.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.297 4.262 -3.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.242 4.686 -2.568 1.00 0.00 H new ATOM 425 N MET A 28 -2.729 2.303 -4.188 1.00 0.00 N ATOM 426 CA MET A 28 -3.437 1.774 -5.336 1.00 0.00 C ATOM 427 C MET A 28 -4.943 1.880 -5.052 1.00 0.00 C ATOM 428 O MET A 28 -5.346 2.774 -4.309 1.00 0.00 O ATOM 429 CB MET A 28 -2.936 0.363 -5.660 1.00 0.00 C ATOM 430 CG MET A 28 -1.582 0.520 -6.330 1.00 0.00 C ATOM 431 SD MET A 28 -1.006 -0.896 -7.275 1.00 0.00 S ATOM 432 CE MET A 28 -1.709 -0.544 -8.907 1.00 0.00 C ATOM 0 H MET A 28 -3.173 2.031 -3.311 1.00 0.00 H new ATOM 0 HA MET A 28 -3.242 2.349 -6.241 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.851 -0.235 -4.752 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.635 -0.154 -6.318 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.625 1.383 -6.995 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.842 0.745 -5.562 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.982 -1.480 -9.395 1.00 0.00 H new ATOM 0 HE2 MET A 28 -2.597 0.078 -8.794 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.972 -0.019 -9.515 1.00 0.00 H new ATOM 442 N ASP A 29 -5.761 0.950 -5.551 1.00 0.00 N ATOM 443 CA ASP A 29 -7.208 0.788 -5.347 1.00 0.00 C ATOM 444 C ASP A 29 -7.689 0.772 -3.879 1.00 0.00 C ATOM 445 O ASP A 29 -8.888 0.666 -3.613 1.00 0.00 O ATOM 446 CB ASP A 29 -7.665 -0.477 -6.069 1.00 0.00 C ATOM 447 CG ASP A 29 -9.180 -0.626 -6.125 1.00 0.00 C ATOM 448 OD1 ASP A 29 -9.872 0.246 -6.694 1.00 0.00 O ATOM 449 OD2 ASP A 29 -9.692 -1.680 -5.686 1.00 0.00 O ATOM 0 H ASP A 29 -5.396 0.222 -6.166 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.667 1.684 -5.763 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -7.270 -0.470 -7.085 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -7.240 -1.347 -5.568 1.00 0.00 H new ATOM 454 N CYS A 30 -6.772 0.869 -2.911 1.00 0.00 N ATOM 455 CA CYS A 30 -7.031 0.970 -1.475 1.00 0.00 C ATOM 456 C CYS A 30 -7.951 2.148 -1.130 1.00 0.00 C ATOM 457 O CYS A 30 -8.121 3.067 -1.943 1.00 0.00 O ATOM 458 CB CYS A 30 -5.713 1.194 -0.715 1.00 0.00 C ATOM 459 SG CYS A 30 -4.203 0.578 -1.487 1.00 0.00 S ATOM 0 H CYS A 30 -5.774 0.880 -3.123 1.00 0.00 H new ATOM 0 HA CYS A 30 -7.512 0.036 -1.184 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.596 2.265 -0.550 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -5.805 0.729 0.266 1.00 0.00 H new ATOM 0 HG CYS A 30 -4.506 -0.313 -2.383 1.00 0.00 H new ATOM 464 N ARG A 31 -8.392 2.205 0.137 1.00 0.00 N ATOM 465 CA ARG A 31 -8.938 3.426 0.713 1.00 0.00 C ATOM 466 C ARG A 31 -7.961 4.553 0.444 1.00 0.00 C ATOM 467 O ARG A 31 -6.750 4.342 0.482 1.00 0.00 O ATOM 468 CB ARG A 31 -9.163 3.334 2.238 1.00 0.00 C ATOM 469 CG ARG A 31 -9.441 1.938 2.794 1.00 0.00 C ATOM 470 CD ARG A 31 -9.940 1.939 4.237 1.00 0.00 C ATOM 471 NE ARG A 31 -10.583 0.653 4.578 1.00 0.00 N ATOM 472 CZ ARG A 31 -10.484 -0.056 5.714 1.00 0.00 C ATOM 473 NH1 ARG A 31 -9.743 0.365 6.740 1.00 0.00 N ATOM 474 NH2 ARG A 31 -11.139 -1.209 5.810 1.00 0.00 N ATOM 0 H ARG A 31 -8.377 1.411 0.778 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.911 3.598 0.252 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.282 3.734 2.739 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.000 3.981 2.501 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.182 1.447 2.163 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.528 1.345 2.735 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.105 2.123 4.914 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.650 2.753 4.379 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.181 0.251 3.856 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.233 1.246 6.673 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.686 -0.194 7.591 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.704 -1.541 5.029 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.076 -1.762 6.665 1.00 0.00 H new ATOM 488 N TRP A 32 -8.481 5.755 0.271 1.00 0.00 N ATOM 489 CA TRP A 32 -7.651 6.953 0.252 1.00 0.00 C ATOM 490 C TRP A 32 -6.884 7.055 1.573 1.00 0.00 C ATOM 491 O TRP A 32 -5.681 7.315 1.591 1.00 0.00 O ATOM 492 CB TRP A 32 -8.551 8.150 -0.093 1.00 0.00 C ATOM 493 CG TRP A 32 -7.990 9.542 -0.066 1.00 0.00 C ATOM 494 CD1 TRP A 32 -6.714 9.913 0.178 1.00 0.00 C ATOM 495 CD2 TRP A 32 -8.695 10.787 -0.359 1.00 0.00 C ATOM 496 NE1 TRP A 32 -6.612 11.283 0.188 1.00 0.00 N ATOM 497 CE2 TRP A 32 -7.804 11.880 -0.147 1.00 0.00 C ATOM 498 CE3 TRP A 32 -9.991 11.100 -0.818 1.00 0.00 C ATOM 499 CZ2 TRP A 32 -8.195 13.214 -0.326 1.00 0.00 C ATOM 500 CZ3 TRP A 32 -10.380 12.434 -1.044 1.00 0.00 C ATOM 501 CH2 TRP A 32 -9.494 13.491 -0.783 1.00 0.00 C ATOM 0 H TRP A 32 -9.477 5.931 0.141 1.00 0.00 H new ATOM 0 HA TRP A 32 -6.879 6.925 -0.517 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -8.948 7.980 -1.094 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -9.397 8.128 0.594 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -5.893 9.231 0.342 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -5.759 11.793 0.416 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -10.697 10.303 -0.999 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -7.506 14.019 -0.115 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -11.369 12.646 -1.422 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -9.810 14.513 -0.933 1.00 0.00 H new ATOM 512 N ARG A 33 -7.546 6.778 2.696 1.00 0.00 N ATOM 513 CA ARG A 33 -6.928 6.908 4.006 1.00 0.00 C ATOM 514 C ARG A 33 -5.909 5.811 4.327 1.00 0.00 C ATOM 515 O ARG A 33 -5.333 5.833 5.413 1.00 0.00 O ATOM 516 CB ARG A 33 -8.051 7.005 5.057 1.00 0.00 C ATOM 517 CG ARG A 33 -7.648 7.576 6.427 1.00 0.00 C ATOM 518 CD ARG A 33 -6.902 8.897 6.214 1.00 0.00 C ATOM 519 NE ARG A 33 -6.709 9.698 7.427 1.00 0.00 N ATOM 520 CZ ARG A 33 -6.072 10.877 7.464 1.00 0.00 C ATOM 521 NH1 ARG A 33 -5.527 11.395 6.361 1.00 0.00 N ATOM 522 NH2 ARG A 33 -5.966 11.538 8.610 1.00 0.00 N ATOM 0 H ARG A 33 -8.515 6.461 2.720 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.329 7.819 4.017 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.850 7.624 4.649 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.466 6.008 5.209 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -8.533 7.738 7.043 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.014 6.867 6.959 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.926 8.681 5.780 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.450 9.494 5.485 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.085 9.333 8.302 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.592 10.893 5.476 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.045 12.293 6.404 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.369 11.149 9.462 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.481 12.435 8.638 1.00 0.00 H new ATOM 536 N TRP A 34 -5.710 4.833 3.449 1.00 0.00 N ATOM 537 CA TRP A 34 -4.746 3.759 3.614 1.00 0.00 C ATOM 538 C TRP A 34 -3.834 3.781 2.384 1.00 0.00 C ATOM 539 O TRP A 34 -4.023 4.577 1.463 1.00 0.00 O ATOM 540 CB TRP A 34 -5.482 2.433 3.854 1.00 0.00 C ATOM 541 CG TRP A 34 -6.046 2.231 5.231 1.00 0.00 C ATOM 542 CD1 TRP A 34 -6.828 3.052 5.981 1.00 0.00 C ATOM 543 CD2 TRP A 34 -5.777 1.081 6.063 1.00 0.00 C ATOM 544 NE1 TRP A 34 -7.005 2.484 7.235 1.00 0.00 N ATOM 545 CE2 TRP A 34 -6.383 1.258 7.332 1.00 0.00 C ATOM 546 CE3 TRP A 34 -5.014 -0.075 5.854 1.00 0.00 C ATOM 547 CZ2 TRP A 34 -6.226 0.314 8.355 1.00 0.00 C ATOM 548 CZ3 TRP A 34 -4.859 -1.031 6.862 1.00 0.00 C ATOM 549 CH2 TRP A 34 -5.439 -0.828 8.122 1.00 0.00 C ATOM 0 H TRP A 34 -6.234 4.767 2.576 1.00 0.00 H new ATOM 0 HA TRP A 34 -4.114 3.886 4.493 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -6.298 2.358 3.135 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -4.794 1.615 3.642 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -7.244 3.994 5.654 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -7.531 2.921 7.992 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.537 -0.230 4.897 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -6.704 0.462 9.312 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.291 -1.929 6.669 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -5.282 -1.547 8.912 1.00 0.00 H new ATOM 560 N LYS A 35 -2.804 2.937 2.366 1.00 0.00 N ATOM 561 CA LYS A 35 -1.818 2.904 1.291 1.00 0.00 C ATOM 562 C LYS A 35 -1.556 1.473 0.867 1.00 0.00 C ATOM 563 O LYS A 35 -2.229 0.561 1.343 1.00 0.00 O ATOM 564 CB LYS A 35 -0.543 3.642 1.718 1.00 0.00 C ATOM 565 CG LYS A 35 0.081 2.942 2.910 1.00 0.00 C ATOM 566 CD LYS A 35 1.488 3.452 3.127 1.00 0.00 C ATOM 567 CE LYS A 35 2.059 2.571 4.212 1.00 0.00 C ATOM 568 NZ LYS A 35 2.790 1.458 3.580 1.00 0.00 N ATOM 0 H LYS A 35 -2.630 2.253 3.102 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.208 3.427 0.418 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.166 3.672 0.890 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.778 4.675 1.974 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.521 3.118 3.802 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.097 1.865 2.743 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.078 3.385 2.213 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.486 4.499 3.429 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.727 3.146 4.853 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.260 2.187 4.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.636 0.587 4.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.444 1.323 2.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.806 1.678 3.558 1.00 0.00 H new ATOM 582 N CYS A 36 -0.568 1.268 -0.001 1.00 0.00 N ATOM 583 CA CYS A 36 -0.128 -0.066 -0.371 1.00 0.00 C ATOM 584 C CYS A 36 1.273 -0.342 0.179 1.00 0.00 C ATOM 585 O CYS A 36 1.886 0.495 0.852 1.00 0.00 O ATOM 586 CB CYS A 36 -0.270 -0.294 -1.890 1.00 0.00 C ATOM 587 SG CYS A 36 -1.645 -1.361 -2.282 1.00 0.00 S ATOM 0 H CYS A 36 -0.056 2.020 -0.463 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.780 -0.806 0.093 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.402 0.666 -2.389 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.650 -0.731 -2.278 1.00 0.00 H new ATOM 0 HG CYS A 36 -2.750 -0.816 -1.867 1.00 0.00 H new ATOM 592 N CYS A 37 1.722 -1.579 -0.028 1.00 0.00 N ATOM 593 CA CYS A 37 3.084 -2.098 0.064 1.00 0.00 C ATOM 594 C CYS A 37 2.919 -3.591 -0.151 1.00 0.00 C ATOM 595 O CYS A 37 1.917 -4.124 0.322 1.00 0.00 O ATOM 596 CB CYS A 37 3.690 -1.864 1.440 1.00 0.00 C ATOM 597 SG CYS A 37 4.405 -3.255 2.369 1.00 0.00 S ATOM 0 H CYS A 37 1.071 -2.319 -0.292 1.00 0.00 H new ATOM 0 HA CYS A 37 3.744 -1.611 -0.654 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.473 -1.114 1.326 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.914 -1.422 2.065 1.00 0.00 H new ATOM 0 HG CYS A 37 3.472 -3.841 3.059 1.00 0.00 H new ATOM 602 N LYS A 38 3.872 -4.218 -0.848 1.00 0.00 N ATOM 603 CA LYS A 38 3.931 -5.644 -1.165 1.00 0.00 C ATOM 604 C LYS A 38 3.643 -6.503 0.080 1.00 0.00 C ATOM 605 O LYS A 38 2.486 -6.818 0.351 1.00 0.00 O ATOM 606 CB LYS A 38 5.296 -5.940 -1.823 1.00 0.00 C ATOM 607 CG LYS A 38 5.335 -5.694 -3.340 1.00 0.00 C ATOM 608 CD LYS A 38 6.561 -6.375 -3.974 1.00 0.00 C ATOM 609 CE LYS A 38 7.883 -5.864 -3.380 1.00 0.00 C ATOM 610 NZ LYS A 38 9.036 -6.684 -3.784 1.00 0.00 N ATOM 0 H LYS A 38 4.671 -3.710 -1.228 1.00 0.00 H new ATOM 0 HA LYS A 38 3.151 -5.912 -1.877 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.057 -5.322 -1.347 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.562 -6.979 -1.628 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.423 -6.077 -3.798 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.366 -4.623 -3.538 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.492 -7.453 -3.827 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.556 -6.199 -5.050 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.045 -4.834 -3.696 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.810 -5.856 -2.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 9.903 -6.298 -3.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.897 -7.662 -3.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 9.125 -6.672 -4.820 1.00 0.00 H new ATOM 624 N LYS A 39 4.675 -6.877 0.842 1.00 0.00 N ATOM 625 CA LYS A 39 4.560 -7.606 2.099 1.00 0.00 C ATOM 626 C LYS A 39 5.898 -7.531 2.813 1.00 0.00 C ATOM 627 O LYS A 39 5.950 -7.107 3.964 1.00 0.00 O ATOM 628 CB LYS A 39 4.173 -9.066 1.815 1.00 0.00 C ATOM 629 CG LYS A 39 3.433 -9.753 2.960 1.00 0.00 C ATOM 630 CD LYS A 39 4.162 -9.802 4.303 1.00 0.00 C ATOM 631 CE LYS A 39 3.476 -10.769 5.271 1.00 0.00 C ATOM 632 NZ LYS A 39 2.065 -10.423 5.545 1.00 0.00 N ATOM 0 H LYS A 39 5.642 -6.672 0.589 1.00 0.00 H new ATOM 0 HA LYS A 39 3.786 -7.168 2.729 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.547 -9.097 0.923 1.00 0.00 H new ATOM 0 HB3 LYS A 39 5.077 -9.632 1.590 1.00 0.00 H new ATOM 0 HG2 LYS A 39 2.480 -9.244 3.106 1.00 0.00 H new ATOM 0 HG3 LYS A 39 3.205 -10.775 2.656 1.00 0.00 H new ATOM 0 HD2 LYS A 39 5.196 -10.111 4.148 1.00 0.00 H new ATOM 0 HD3 LYS A 39 4.190 -8.804 4.741 1.00 0.00 H new ATOM 0 HE2 LYS A 39 3.522 -11.777 4.859 1.00 0.00 H new ATOM 0 HE3 LYS A 39 4.028 -10.783 6.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.690 -11.053 6.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 2.006 -9.437 5.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.505 -10.535 4.676 1.00 0.00 H new ATOM 646 N GLY A 40 6.963 -7.943 2.123 1.00 0.00 N ATOM 647 CA GLY A 40 8.330 -7.783 2.566 1.00 0.00 C ATOM 648 C GLY A 40 8.572 -6.302 2.773 1.00 0.00 C ATOM 649 O GLY A 40 8.300 -5.506 1.868 1.00 0.00 O ATOM 0 H GLY A 40 6.886 -8.408 1.218 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.499 -8.332 3.492 1.00 0.00 H new ATOM 0 HA3 GLY A 40 9.022 -8.185 1.826 1.00 0.00 H new ATOM 653 N SER A 41 9.026 -5.942 3.965 1.00 0.00 N ATOM 654 CA SER A 41 9.233 -4.558 4.356 1.00 0.00 C ATOM 655 C SER A 41 10.095 -4.507 5.610 1.00 0.00 C ATOM 656 O SER A 41 11.008 -3.690 5.699 1.00 0.00 O ATOM 657 CB SER A 41 7.879 -3.884 4.626 1.00 0.00 C ATOM 658 OG SER A 41 7.018 -4.681 5.424 1.00 0.00 O ATOM 0 H SER A 41 9.263 -6.613 4.696 1.00 0.00 H new ATOM 0 HA SER A 41 9.739 -4.027 3.549 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.047 -2.928 5.123 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.390 -3.668 3.676 1.00 0.00 H new ATOM 0 HG SER A 41 7.125 -4.435 6.367 1.00 0.00 H new ATOM 664 N GLY A 42 9.813 -5.372 6.589 1.00 0.00 N ATOM 665 CA GLY A 42 10.016 -5.026 7.985 1.00 0.00 C ATOM 666 C GLY A 42 9.025 -3.925 8.274 1.00 0.00 C ATOM 667 O GLY A 42 7.849 -4.108 7.889 1.00 0.00 O ATOM 0 H GLY A 42 9.446 -6.311 6.434 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.846 -5.887 8.632 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.038 -4.691 8.162 1.00 0.00 H new TER 671 GLY A 42