USER MOD reduce.3.24.130724 H: found=0, std=0, add=413, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 407 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 41 CYS SG : rot 70:sc= -1.84! USER MOD Set 1.2: A 44 CYS SG : rot -46:sc= 0.254 USER MOD Set 1.3: A 57 HIS : no HD1:sc= -4.36 K(o=-10,f=-11) USER MOD Set 1.4: A 62 HIS : no HD1:sc= -4.52! C(o=-10!,f=-13!) USER MOD Set 2.1: A 10 CYS SG : rot 159:sc= -1.52 USER MOD Set 2.2: A 13 CYS SG : rot -39:sc= -0.367 USER MOD Set 2.3: A 26 HIS : no HD1:sc= -0.0413 K(o=-5.4,f=-6.2) USER MOD Set 2.4: A 30 HIS : no HD1:sc= -3.49! C(o=-5.4!,f=-7.8!) USER MOD Single : A 9 GLN : amide:sc= -0.152 X(o=-0.15,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 112:sc= -4.31! USER MOD Single : A 19 GLN : amide:sc= -1.08 K(o=-1.1,f=-3.8!) USER MOD Single : A 20 LYS NZ :NH3+ 167:sc=-0.00324 (180deg=-0.108) USER MOD Single : A 22 SER OG : rot 160:sc= -0.0113 USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 27 GLN : amide:sc= -2.07! X(o=-2.1!,f=-2.1) USER MOD Single : A 29 LYS NZ :NH3+ -109:sc=-0.00414 (180deg=-0.669) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.919) USER MOD Single : A 53 SER OG : rot 180:sc= -0.207 USER MOD Single : A 59 SER OG : rot -36:sc= 0.0693 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -15.153 -11.755 6.796 1.00 0.00 N ATOM 60 CA GLY A 7 -14.640 -10.464 7.216 1.00 0.00 C ATOM 61 C GLY A 7 -14.424 -9.519 6.050 1.00 0.00 C ATOM 62 O GLY A 7 -13.999 -9.937 4.972 1.00 0.00 O ATOM 0 HA2 GLY A 7 -15.337 -10.012 7.922 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.697 -10.605 7.745 1.00 0.00 H new ATOM 66 N LEU A 8 -14.720 -8.242 6.265 1.00 0.00 N ATOM 67 CA LEU A 8 -14.557 -7.234 5.222 1.00 0.00 C ATOM 68 C LEU A 8 -13.081 -6.956 4.958 1.00 0.00 C ATOM 69 O LEU A 8 -12.257 -7.010 5.871 1.00 0.00 O ATOM 70 CB LEU A 8 -15.268 -5.939 5.622 1.00 0.00 C ATOM 71 CG LEU A 8 -16.729 -6.080 6.051 1.00 0.00 C ATOM 72 CD1 LEU A 8 -17.206 -4.814 6.745 1.00 0.00 C ATOM 73 CD2 LEU A 8 -17.609 -6.396 4.851 1.00 0.00 C ATOM 0 H LEU A 8 -15.074 -7.880 7.151 1.00 0.00 H new ATOM 0 HA LEU A 8 -15.004 -7.620 4.306 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -14.713 -5.481 6.440 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -15.223 -5.248 4.780 1.00 0.00 H new ATOM 0 HG LEU A 8 -16.802 -6.907 6.758 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -18.248 -4.933 7.043 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -16.594 -4.631 7.628 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -17.118 -3.969 6.062 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -18.645 -6.493 5.175 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -17.531 -5.591 4.121 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -17.282 -7.331 4.396 1.00 0.00 H new ATOM 85 N GLN A 9 -12.755 -6.658 3.705 1.00 0.00 N ATOM 86 CA GLN A 9 -11.378 -6.371 3.321 1.00 0.00 C ATOM 87 C GLN A 9 -11.312 -5.165 2.390 1.00 0.00 C ATOM 88 O GLN A 9 -11.861 -5.188 1.288 1.00 0.00 O ATOM 89 CB GLN A 9 -10.750 -7.589 2.643 1.00 0.00 C ATOM 90 CG GLN A 9 -9.373 -7.319 2.060 1.00 0.00 C ATOM 91 CD GLN A 9 -8.448 -8.516 2.167 1.00 0.00 C ATOM 92 OE1 GLN A 9 -8.747 -9.594 1.653 1.00 0.00 O ATOM 93 NE2 GLN A 9 -7.317 -8.332 2.838 1.00 0.00 N ATOM 0 H GLN A 9 -13.426 -6.609 2.938 1.00 0.00 H new ATOM 0 HA GLN A 9 -10.817 -6.139 4.226 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -10.676 -8.400 3.368 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -11.411 -7.932 1.847 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -9.475 -7.036 1.012 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -8.924 -6.471 2.576 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.110 -7.421 3.248 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.656 -9.101 2.944 1.00 0.00 H new ATOM 102 N CYS A 10 -10.638 -4.112 2.839 1.00 0.00 N ATOM 103 CA CYS A 10 -10.501 -2.896 2.047 1.00 0.00 C ATOM 104 C CYS A 10 -9.614 -3.138 0.829 1.00 0.00 C ATOM 105 O CYS A 10 -8.692 -3.952 0.872 1.00 0.00 O ATOM 106 CB CYS A 10 -9.917 -1.769 2.901 1.00 0.00 C ATOM 107 SG CYS A 10 -9.187 -0.407 1.937 1.00 0.00 S ATOM 0 H CYS A 10 -10.178 -4.076 3.748 1.00 0.00 H new ATOM 0 HA CYS A 10 -11.492 -2.604 1.701 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -10.703 -1.367 3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.153 -2.184 3.559 1.00 0.00 H new ATOM 0 HG CYS A 10 -9.129 0.663 2.673 1.00 0.00 H new ATOM 112 N GLU A 11 -9.900 -2.424 -0.255 1.00 0.00 N ATOM 113 CA GLU A 11 -9.129 -2.561 -1.485 1.00 0.00 C ATOM 114 C GLU A 11 -8.107 -1.435 -1.615 1.00 0.00 C ATOM 115 O GLU A 11 -7.023 -1.627 -2.167 1.00 0.00 O ATOM 116 CB GLU A 11 -10.059 -2.563 -2.700 1.00 0.00 C ATOM 117 CG GLU A 11 -10.779 -1.242 -2.917 1.00 0.00 C ATOM 118 CD GLU A 11 -12.047 -1.397 -3.734 1.00 0.00 C ATOM 119 OE1 GLU A 11 -13.101 -1.706 -3.139 1.00 0.00 O ATOM 120 OE2 GLU A 11 -11.986 -1.209 -4.966 1.00 0.00 O ATOM 0 H GLU A 11 -10.660 -1.745 -0.306 1.00 0.00 H new ATOM 0 HA GLU A 11 -8.595 -3.510 -1.444 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -9.478 -2.801 -3.591 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -10.798 -3.355 -2.580 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.025 -0.804 -1.950 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -10.109 -0.546 -3.421 1.00 0.00 H new ATOM 127 N ILE A 12 -8.461 -0.261 -1.104 1.00 0.00 N ATOM 128 CA ILE A 12 -7.575 0.895 -1.162 1.00 0.00 C ATOM 129 C ILE A 12 -6.170 0.536 -0.692 1.00 0.00 C ATOM 130 O ILE A 12 -5.202 0.660 -1.443 1.00 0.00 O ATOM 131 CB ILE A 12 -8.110 2.057 -0.304 1.00 0.00 C ATOM 132 CG1 ILE A 12 -9.425 2.584 -0.882 1.00 0.00 C ATOM 133 CG2 ILE A 12 -7.077 3.172 -0.220 1.00 0.00 C ATOM 134 CD1 ILE A 12 -10.652 2.033 -0.190 1.00 0.00 C ATOM 0 H ILE A 12 -9.355 -0.085 -0.645 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.536 1.211 -2.205 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.301 1.688 0.704 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.434 3.672 -0.810 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -9.473 2.335 -1.942 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.469 3.986 0.389 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.163 2.788 0.233 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.858 3.542 -1.222 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.548 2.449 -0.651 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -10.666 0.947 -0.285 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -10.628 2.305 0.865 1.00 0.00 H new ATOM 146 N CYS A 13 -6.065 0.088 0.554 1.00 0.00 N ATOM 147 CA CYS A 13 -4.779 -0.292 1.125 1.00 0.00 C ATOM 148 C CYS A 13 -4.669 -1.808 1.259 1.00 0.00 C ATOM 149 O CYS A 13 -3.604 -2.386 1.043 1.00 0.00 O ATOM 150 CB CYS A 13 -4.590 0.366 2.493 1.00 0.00 C ATOM 151 SG CYS A 13 -5.822 -0.138 3.737 1.00 0.00 S ATOM 0 H CYS A 13 -6.856 -0.021 1.188 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.995 0.054 0.451 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.594 0.126 2.865 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.633 1.448 2.373 1.00 0.00 H new ATOM 0 HG CYS A 13 -6.989 -0.243 3.174 1.00 0.00 H new ATOM 156 N GLY A 14 -5.779 -2.447 1.616 1.00 0.00 N ATOM 157 CA GLY A 14 -5.787 -3.890 1.772 1.00 0.00 C ATOM 158 C GLY A 14 -5.955 -4.316 3.217 1.00 0.00 C ATOM 159 O GLY A 14 -5.351 -5.295 3.657 1.00 0.00 O ATOM 0 H GLY A 14 -6.673 -1.991 1.800 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.596 -4.312 1.176 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.855 -4.300 1.382 1.00 0.00 H new ATOM 163 N PHE A 15 -6.776 -3.579 3.958 1.00 0.00 N ATOM 164 CA PHE A 15 -7.019 -3.885 5.363 1.00 0.00 C ATOM 165 C PHE A 15 -8.221 -4.813 5.517 1.00 0.00 C ATOM 166 O PHE A 15 -8.904 -5.131 4.543 1.00 0.00 O ATOM 167 CB PHE A 15 -7.252 -2.596 6.154 1.00 0.00 C ATOM 168 CG PHE A 15 -7.177 -2.784 7.642 1.00 0.00 C ATOM 169 CD1 PHE A 15 -5.986 -3.150 8.248 1.00 0.00 C ATOM 170 CD2 PHE A 15 -8.298 -2.595 8.435 1.00 0.00 C ATOM 171 CE1 PHE A 15 -5.914 -3.324 9.618 1.00 0.00 C ATOM 172 CE2 PHE A 15 -8.231 -2.767 9.804 1.00 0.00 C ATOM 173 CZ PHE A 15 -7.039 -3.133 10.397 1.00 0.00 C ATOM 0 H PHE A 15 -7.284 -2.766 3.609 1.00 0.00 H new ATOM 0 HA PHE A 15 -6.138 -4.391 5.757 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -6.512 -1.855 5.852 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.231 -2.193 5.896 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.104 -3.301 7.644 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -9.234 -2.310 7.978 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.980 -3.609 10.078 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -9.111 -2.615 10.411 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.986 -3.270 11.467 1.00 0.00 H new ATOM 183 N THR A 16 -8.472 -5.246 6.749 1.00 0.00 N ATOM 184 CA THR A 16 -9.588 -6.139 7.032 1.00 0.00 C ATOM 185 C THR A 16 -10.255 -5.783 8.356 1.00 0.00 C ATOM 186 O THR A 16 -9.581 -5.592 9.369 1.00 0.00 O ATOM 187 CB THR A 16 -9.133 -7.610 7.078 1.00 0.00 C ATOM 188 OG1 THR A 16 -7.784 -7.690 7.550 1.00 0.00 O ATOM 189 CG2 THR A 16 -9.235 -8.251 5.703 1.00 0.00 C ATOM 0 H THR A 16 -7.917 -4.992 7.566 1.00 0.00 H new ATOM 0 HA THR A 16 -10.306 -6.014 6.222 1.00 0.00 H new ATOM 0 HB THR A 16 -9.789 -8.150 7.761 1.00 0.00 H new ATOM 0 HG1 THR A 16 -7.502 -8.628 7.578 1.00 0.00 H new ATOM 0 HG21 THR A 16 -8.908 -9.289 5.760 1.00 0.00 H new ATOM 0 HG22 THR A 16 -10.269 -8.214 5.360 1.00 0.00 H new ATOM 0 HG23 THR A 16 -8.601 -7.710 5.001 1.00 0.00 H new ATOM 197 N CYS A 17 -11.580 -5.696 8.341 1.00 0.00 N ATOM 198 CA CYS A 17 -12.338 -5.363 9.542 1.00 0.00 C ATOM 199 C CYS A 17 -13.591 -6.226 9.651 1.00 0.00 C ATOM 200 O CYS A 17 -14.090 -6.742 8.651 1.00 0.00 O ATOM 201 CB CYS A 17 -12.722 -3.883 9.533 1.00 0.00 C ATOM 202 SG CYS A 17 -13.986 -3.456 8.313 1.00 0.00 S ATOM 0 H CYS A 17 -12.152 -5.851 7.511 1.00 0.00 H new ATOM 0 HA CYS A 17 -11.706 -5.562 10.408 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -13.081 -3.606 10.524 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -11.829 -3.288 9.339 1.00 0.00 H new ATOM 0 HG CYS A 17 -15.087 -3.133 8.924 1.00 0.00 H new ATOM 208 N ARG A 18 -14.093 -6.379 10.872 1.00 0.00 N ATOM 209 CA ARG A 18 -15.286 -7.182 11.112 1.00 0.00 C ATOM 210 C ARG A 18 -16.545 -6.322 11.035 1.00 0.00 C ATOM 211 O ARG A 18 -17.458 -6.611 10.262 1.00 0.00 O ATOM 212 CB ARG A 18 -15.203 -7.861 12.481 1.00 0.00 C ATOM 213 CG ARG A 18 -14.557 -9.236 12.440 1.00 0.00 C ATOM 214 CD ARG A 18 -15.529 -10.293 11.938 1.00 0.00 C ATOM 215 NE ARG A 18 -14.837 -11.460 11.397 1.00 0.00 N ATOM 216 CZ ARG A 18 -14.260 -12.388 12.152 1.00 0.00 C ATOM 217 NH1 ARG A 18 -14.292 -12.286 13.474 1.00 0.00 N ATOM 218 NH2 ARG A 18 -13.650 -13.421 11.586 1.00 0.00 N ATOM 0 H ARG A 18 -13.692 -5.958 11.710 1.00 0.00 H new ATOM 0 HA ARG A 18 -15.341 -7.947 10.337 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -14.637 -7.223 13.160 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -16.208 -7.953 12.893 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.681 -9.209 11.792 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.208 -9.505 13.437 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -16.180 -10.604 12.755 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -16.168 -9.861 11.168 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.795 -11.568 10.384 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -14.761 -11.494 13.913 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -13.848 -13.000 14.051 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -13.624 -13.503 10.570 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -13.207 -14.133 12.167 1.00 0.00 H new ATOM 232 N GLN A 19 -16.584 -5.266 11.841 1.00 0.00 N ATOM 233 CA GLN A 19 -17.731 -4.366 11.865 1.00 0.00 C ATOM 234 C GLN A 19 -17.701 -3.415 10.672 1.00 0.00 C ATOM 235 O GLN A 19 -16.704 -2.734 10.433 1.00 0.00 O ATOM 236 CB GLN A 19 -17.753 -3.567 13.169 1.00 0.00 C ATOM 237 CG GLN A 19 -17.925 -4.430 14.408 1.00 0.00 C ATOM 238 CD GLN A 19 -19.232 -5.199 14.407 1.00 0.00 C ATOM 239 OE1 GLN A 19 -20.051 -5.052 13.499 1.00 0.00 O ATOM 240 NE2 GLN A 19 -19.435 -6.025 15.427 1.00 0.00 N ATOM 0 H GLN A 19 -15.835 -5.013 12.486 1.00 0.00 H new ATOM 0 HA GLN A 19 -18.636 -4.970 11.803 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -16.824 -3.003 13.255 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -18.565 -2.841 13.127 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -17.094 -5.133 14.475 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -17.880 -3.798 15.295 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -18.729 -6.116 16.158 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -20.297 -6.568 15.480 1.00 0.00 H new ATOM 249 N LYS A 20 -18.800 -3.374 9.927 1.00 0.00 N ATOM 250 CA LYS A 20 -18.902 -2.507 8.759 1.00 0.00 C ATOM 251 C LYS A 20 -18.421 -1.096 9.086 1.00 0.00 C ATOM 252 O LYS A 20 -17.625 -0.516 8.350 1.00 0.00 O ATOM 253 CB LYS A 20 -20.346 -2.461 8.256 1.00 0.00 C ATOM 254 CG LYS A 20 -20.498 -1.783 6.906 1.00 0.00 C ATOM 255 CD LYS A 20 -19.882 -2.612 5.792 1.00 0.00 C ATOM 256 CE LYS A 20 -20.727 -3.836 5.476 1.00 0.00 C ATOM 257 NZ LYS A 20 -21.988 -3.473 4.771 1.00 0.00 N ATOM 0 H LYS A 20 -19.634 -3.932 10.111 1.00 0.00 H new ATOM 0 HA LYS A 20 -18.265 -2.918 7.976 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -20.731 -3.479 8.188 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.960 -1.937 8.988 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -21.555 -1.620 6.697 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -20.024 -0.802 6.935 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -19.778 -2.000 4.896 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -18.879 -2.926 6.082 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -20.151 -4.525 4.858 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -20.966 -4.361 6.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -22.427 -4.331 4.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -22.644 -3.024 5.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -21.775 -2.810 3.998 1.00 0.00 H new ATOM 271 N ALA A 21 -18.910 -0.552 10.196 1.00 0.00 N ATOM 272 CA ALA A 21 -18.527 0.788 10.622 1.00 0.00 C ATOM 273 C ALA A 21 -17.021 0.994 10.502 1.00 0.00 C ATOM 274 O ALA A 21 -16.564 1.944 9.866 1.00 0.00 O ATOM 275 CB ALA A 21 -18.984 1.038 12.052 1.00 0.00 C ATOM 0 H ALA A 21 -19.572 -1.019 10.816 1.00 0.00 H new ATOM 0 HA ALA A 21 -19.018 1.505 9.964 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -18.691 2.043 12.357 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -20.068 0.943 12.109 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -18.520 0.308 12.715 1.00 0.00 H new ATOM 281 N SER A 22 -16.255 0.098 11.116 1.00 0.00 N ATOM 282 CA SER A 22 -14.800 0.184 11.081 1.00 0.00 C ATOM 283 C SER A 22 -14.309 0.517 9.676 1.00 0.00 C ATOM 284 O SER A 22 -13.430 1.361 9.497 1.00 0.00 O ATOM 285 CB SER A 22 -14.179 -1.133 11.552 1.00 0.00 C ATOM 286 OG SER A 22 -12.800 -1.189 11.231 1.00 0.00 O ATOM 0 H SER A 22 -16.618 -0.696 11.644 1.00 0.00 H new ATOM 0 HA SER A 22 -14.492 0.984 11.754 1.00 0.00 H new ATOM 0 HB2 SER A 22 -14.309 -1.236 12.629 1.00 0.00 H new ATOM 0 HB3 SER A 22 -14.698 -1.971 11.087 1.00 0.00 H new ATOM 0 HG SER A 22 -12.359 -1.856 11.798 1.00 0.00 H new ATOM 292 N LEU A 23 -14.883 -0.151 8.682 1.00 0.00 N ATOM 293 CA LEU A 23 -14.505 0.073 7.291 1.00 0.00 C ATOM 294 C LEU A 23 -14.806 1.507 6.869 1.00 0.00 C ATOM 295 O LEU A 23 -14.000 2.149 6.196 1.00 0.00 O ATOM 296 CB LEU A 23 -15.244 -0.906 6.377 1.00 0.00 C ATOM 297 CG LEU A 23 -14.510 -1.317 5.100 1.00 0.00 C ATOM 298 CD1 LEU A 23 -13.293 -2.166 5.433 1.00 0.00 C ATOM 299 CD2 LEU A 23 -15.447 -2.069 4.165 1.00 0.00 C ATOM 0 H LEU A 23 -15.612 -0.852 8.813 1.00 0.00 H new ATOM 0 HA LEU A 23 -13.432 -0.095 7.200 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -15.469 -1.806 6.949 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -16.198 -0.460 6.096 1.00 0.00 H new ATOM 0 HG LEU A 23 -14.170 -0.414 4.593 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -12.784 -2.449 4.512 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -12.612 -1.594 6.063 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -13.610 -3.064 5.963 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -14.908 -2.354 3.261 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -15.817 -2.964 4.664 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -16.287 -1.428 3.899 1.00 0.00 H new ATOM 311 N ASN A 24 -15.971 2.004 7.271 1.00 0.00 N ATOM 312 CA ASN A 24 -16.378 3.364 6.935 1.00 0.00 C ATOM 313 C ASN A 24 -15.438 4.385 7.569 1.00 0.00 C ATOM 314 O ASN A 24 -15.028 5.350 6.923 1.00 0.00 O ATOM 315 CB ASN A 24 -17.813 3.618 7.401 1.00 0.00 C ATOM 316 CG ASN A 24 -18.811 2.692 6.732 1.00 0.00 C ATOM 317 OD1 ASN A 24 -18.632 2.297 5.580 1.00 0.00 O ATOM 318 ND2 ASN A 24 -19.869 2.342 7.454 1.00 0.00 N ATOM 0 H ASN A 24 -16.650 1.486 7.829 1.00 0.00 H new ATOM 0 HA ASN A 24 -16.329 3.475 5.852 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -17.869 3.489 8.482 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -18.083 4.653 7.189 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -20.574 1.721 7.057 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -19.976 2.694 8.405 1.00 0.00 H new ATOM 325 N TRP A 25 -15.100 4.165 8.834 1.00 0.00 N ATOM 326 CA TRP A 25 -14.208 5.066 9.554 1.00 0.00 C ATOM 327 C TRP A 25 -12.768 4.896 9.084 1.00 0.00 C ATOM 328 O TRP A 25 -11.951 5.810 9.209 1.00 0.00 O ATOM 329 CB TRP A 25 -14.299 4.811 11.060 1.00 0.00 C ATOM 330 CG TRP A 25 -13.455 5.746 11.873 1.00 0.00 C ATOM 331 CD1 TRP A 25 -12.152 5.567 12.237 1.00 0.00 C ATOM 332 CD2 TRP A 25 -13.859 7.004 12.423 1.00 0.00 C ATOM 333 NE1 TRP A 25 -11.720 6.638 12.981 1.00 0.00 N ATOM 334 CE2 TRP A 25 -12.748 7.534 13.109 1.00 0.00 C ATOM 335 CE3 TRP A 25 -15.049 7.737 12.403 1.00 0.00 C ATOM 336 CZ2 TRP A 25 -12.795 8.760 13.767 1.00 0.00 C ATOM 337 CZ3 TRP A 25 -15.094 8.953 13.056 1.00 0.00 C ATOM 338 CH2 TRP A 25 -13.973 9.456 13.730 1.00 0.00 C ATOM 0 H TRP A 25 -15.430 3.371 9.382 1.00 0.00 H new ATOM 0 HA TRP A 25 -14.520 6.089 9.346 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -15.338 4.904 11.375 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -13.994 3.785 11.267 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -11.549 4.709 11.978 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -10.785 6.748 13.374 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -15.918 7.359 11.886 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -11.932 9.148 14.288 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -16.009 9.526 13.047 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -14.040 10.411 14.230 1.00 0.00 H new ATOM 349 N HIS A 26 -12.461 3.722 8.542 1.00 0.00 N ATOM 350 CA HIS A 26 -11.118 3.434 8.051 1.00 0.00 C ATOM 351 C HIS A 26 -10.966 3.866 6.596 1.00 0.00 C ATOM 352 O HIS A 26 -9.855 4.099 6.121 1.00 0.00 O ATOM 353 CB HIS A 26 -10.812 1.942 8.187 1.00 0.00 C ATOM 354 CG HIS A 26 -9.855 1.430 7.155 1.00 0.00 C ATOM 355 ND1 HIS A 26 -8.487 1.561 7.265 1.00 0.00 N ATOM 356 CD2 HIS A 26 -10.076 0.782 5.987 1.00 0.00 C ATOM 357 CE1 HIS A 26 -7.908 1.017 6.210 1.00 0.00 C ATOM 358 NE2 HIS A 26 -8.850 0.537 5.419 1.00 0.00 N ATOM 0 H HIS A 26 -13.124 2.955 8.432 1.00 0.00 H new ATOM 0 HA HIS A 26 -10.408 4.000 8.655 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -10.400 1.753 9.178 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -11.744 1.381 8.117 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -11.038 0.509 5.578 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.845 0.972 6.026 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -8.693 0.061 4.530 1.00 0.00 H new ATOM 366 N GLN A 27 -12.091 3.968 5.894 1.00 0.00 N ATOM 367 CA GLN A 27 -12.081 4.370 4.493 1.00 0.00 C ATOM 368 C GLN A 27 -12.211 5.884 4.360 1.00 0.00 C ATOM 369 O GLN A 27 -11.534 6.505 3.540 1.00 0.00 O ATOM 370 CB GLN A 27 -13.218 3.681 3.735 1.00 0.00 C ATOM 371 CG GLN A 27 -12.877 2.271 3.279 1.00 0.00 C ATOM 372 CD GLN A 27 -14.091 1.507 2.789 1.00 0.00 C ATOM 373 OE1 GLN A 27 -15.192 2.054 2.708 1.00 0.00 O ATOM 374 NE2 GLN A 27 -13.898 0.236 2.459 1.00 0.00 N ATOM 0 H GLN A 27 -13.019 3.778 6.272 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.128 4.066 4.061 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -14.100 3.644 4.374 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -13.480 4.282 2.864 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -12.137 2.320 2.480 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -12.419 1.727 4.105 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.969 -0.177 2.542 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.679 -0.328 2.123 1.00 0.00 H new ATOM 383 N ARG A 28 -13.085 6.472 5.171 1.00 0.00 N ATOM 384 CA ARG A 28 -13.304 7.913 5.143 1.00 0.00 C ATOM 385 C ARG A 28 -11.984 8.660 4.979 1.00 0.00 C ATOM 386 O ARG A 28 -11.919 9.687 4.302 1.00 0.00 O ATOM 387 CB ARG A 28 -14.005 8.369 6.424 1.00 0.00 C ATOM 388 CG ARG A 28 -13.097 8.382 7.643 1.00 0.00 C ATOM 389 CD ARG A 28 -13.720 9.157 8.793 1.00 0.00 C ATOM 390 NE ARG A 28 -12.733 9.522 9.806 1.00 0.00 N ATOM 391 CZ ARG A 28 -11.965 10.603 9.727 1.00 0.00 C ATOM 392 NH1 ARG A 28 -12.070 11.421 8.689 1.00 0.00 N ATOM 393 NH2 ARG A 28 -11.090 10.868 10.689 1.00 0.00 N ATOM 0 H ARG A 28 -13.653 5.972 5.855 1.00 0.00 H new ATOM 0 HA ARG A 28 -13.940 8.142 4.288 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -14.408 9.370 6.271 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -14.852 7.711 6.619 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -12.896 7.358 7.959 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -12.138 8.828 7.379 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -14.194 10.060 8.407 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -14.505 8.556 9.252 1.00 0.00 H new ATOM 0 HE ARG A 28 -12.628 8.914 10.618 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -12.742 11.221 7.948 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.479 12.250 8.631 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.007 10.241 11.490 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -10.501 11.698 10.628 1.00 0.00 H new ATOM 407 N LYS A 29 -10.933 8.139 5.603 1.00 0.00 N ATOM 408 CA LYS A 29 -9.614 8.756 5.527 1.00 0.00 C ATOM 409 C LYS A 29 -9.009 8.576 4.138 1.00 0.00 C ATOM 410 O LYS A 29 -8.368 9.483 3.607 1.00 0.00 O ATOM 411 CB LYS A 29 -8.684 8.152 6.582 1.00 0.00 C ATOM 412 CG LYS A 29 -8.141 6.784 6.203 1.00 0.00 C ATOM 413 CD LYS A 29 -7.322 6.178 7.330 1.00 0.00 C ATOM 414 CE LYS A 29 -8.208 5.487 8.354 1.00 0.00 C ATOM 415 NZ LYS A 29 -8.510 6.372 9.513 1.00 0.00 N ATOM 0 H LYS A 29 -10.969 7.290 6.167 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.728 9.823 5.720 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.848 8.832 6.750 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.223 8.071 7.526 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.968 6.119 5.955 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.523 6.871 5.309 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.611 5.461 6.920 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.740 6.959 7.819 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -9.140 5.179 7.879 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.716 4.581 8.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.002 6.029 10.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.206 7.343 9.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.533 6.363 9.700 1.00 0.00 H new ATOM 429 N HIS A 30 -9.218 7.400 3.554 1.00 0.00 N ATOM 430 CA HIS A 30 -8.694 7.102 2.226 1.00 0.00 C ATOM 431 C HIS A 30 -9.115 8.173 1.223 1.00 0.00 C ATOM 432 O HIS A 30 -8.356 8.526 0.322 1.00 0.00 O ATOM 433 CB HIS A 30 -9.181 5.730 1.758 1.00 0.00 C ATOM 434 CG HIS A 30 -8.456 4.587 2.400 1.00 0.00 C ATOM 435 ND1 HIS A 30 -7.102 4.606 2.660 1.00 0.00 N ATOM 436 CD2 HIS A 30 -8.905 3.387 2.836 1.00 0.00 C ATOM 437 CE1 HIS A 30 -6.749 3.466 3.226 1.00 0.00 C ATOM 438 NE2 HIS A 30 -7.825 2.709 3.345 1.00 0.00 N ATOM 0 H HIS A 30 -9.746 6.638 3.980 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.606 7.092 2.286 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -10.246 5.640 1.971 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -9.065 5.662 0.676 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -9.923 3.029 2.792 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.750 3.198 3.538 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.850 1.773 3.749 1.00 0.00 H new ATOM 521 N LEU A 37 -1.871 11.975 -2.449 1.00 0.00 N ATOM 522 CA LEU A 37 -0.989 11.252 -3.359 1.00 0.00 C ATOM 523 C LEU A 37 -1.068 11.831 -4.768 1.00 0.00 C ATOM 524 O LEU A 37 -2.110 11.762 -5.420 1.00 0.00 O ATOM 525 CB LEU A 37 -1.356 9.767 -3.384 1.00 0.00 C ATOM 526 CG LEU A 37 -1.805 9.164 -2.053 1.00 0.00 C ATOM 527 CD1 LEU A 37 -2.390 7.776 -2.266 1.00 0.00 C ATOM 528 CD2 LEU A 37 -0.644 9.111 -1.072 1.00 0.00 C ATOM 0 HA LEU A 37 0.034 11.361 -2.998 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.154 9.623 -4.113 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.492 9.206 -3.741 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.581 9.802 -1.631 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.704 7.363 -1.308 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -3.250 7.842 -2.932 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.635 7.127 -2.711 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.983 8.679 -0.130 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.155 8.496 -1.487 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.271 10.120 -0.895 1.00 0.00 H new ATOM 540 N ARG A 38 0.040 12.400 -5.231 1.00 0.00 N ATOM 541 CA ARG A 38 0.096 12.991 -6.563 1.00 0.00 C ATOM 542 C ARG A 38 1.124 12.273 -7.433 1.00 0.00 C ATOM 543 O ARG A 38 1.072 12.345 -8.661 1.00 0.00 O ATOM 544 CB ARG A 38 0.440 14.479 -6.471 1.00 0.00 C ATOM 545 CG ARG A 38 1.806 14.751 -5.864 1.00 0.00 C ATOM 546 CD ARG A 38 1.729 14.871 -4.350 1.00 0.00 C ATOM 547 NE ARG A 38 1.459 16.241 -3.922 1.00 0.00 N ATOM 548 CZ ARG A 38 0.243 16.698 -3.643 1.00 0.00 C ATOM 549 NH1 ARG A 38 -0.809 15.897 -3.745 1.00 0.00 N ATOM 550 NH2 ARG A 38 0.078 17.957 -3.260 1.00 0.00 N ATOM 0 H ARG A 38 0.911 12.464 -4.704 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.886 12.880 -7.024 1.00 0.00 H new ATOM 0 HB2 ARG A 38 0.402 14.915 -7.469 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.320 14.983 -5.874 1.00 0.00 H new ATOM 0 HG2 ARG A 38 2.491 13.947 -6.132 1.00 0.00 H new ATOM 0 HG3 ARG A 38 2.215 15.671 -6.283 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.946 14.213 -3.974 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.668 14.533 -3.911 1.00 0.00 H new ATOM 0 HE ARG A 38 2.247 16.882 -3.832 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.686 14.928 -4.038 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.742 16.250 -3.530 1.00 0.00 H new ATOM 0 HH21 ARG A 38 0.885 18.575 -3.179 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -0.856 18.307 -3.046 1.00 0.00 H new ATOM 564 N PHE A 39 2.058 11.582 -6.788 1.00 0.00 N ATOM 565 CA PHE A 39 3.099 10.853 -7.502 1.00 0.00 C ATOM 566 C PHE A 39 2.783 9.361 -7.551 1.00 0.00 C ATOM 567 O PHE A 39 3.004 8.622 -6.591 1.00 0.00 O ATOM 568 CB PHE A 39 4.457 11.076 -6.834 1.00 0.00 C ATOM 569 CG PHE A 39 4.791 12.525 -6.622 1.00 0.00 C ATOM 570 CD1 PHE A 39 5.388 13.266 -7.629 1.00 0.00 C ATOM 571 CD2 PHE A 39 4.507 13.145 -5.416 1.00 0.00 C ATOM 572 CE1 PHE A 39 5.695 14.600 -7.437 1.00 0.00 C ATOM 573 CE2 PHE A 39 4.812 14.479 -5.219 1.00 0.00 C ATOM 574 CZ PHE A 39 5.408 15.207 -6.230 1.00 0.00 C ATOM 0 H PHE A 39 2.115 11.512 -5.772 1.00 0.00 H new ATOM 0 HA PHE A 39 3.137 11.232 -8.523 1.00 0.00 H new ATOM 0 HB2 PHE A 39 4.468 10.565 -5.872 1.00 0.00 H new ATOM 0 HB3 PHE A 39 5.234 10.618 -7.447 1.00 0.00 H new ATOM 0 HD1 PHE A 39 5.616 12.796 -8.574 1.00 0.00 H new ATOM 0 HD2 PHE A 39 4.042 12.580 -4.621 1.00 0.00 H new ATOM 0 HE1 PHE A 39 6.159 15.167 -8.230 1.00 0.00 H new ATOM 0 HE2 PHE A 39 4.584 14.952 -4.275 1.00 0.00 H new ATOM 0 HZ PHE A 39 5.649 16.249 -6.077 1.00 0.00 H new ATOM 584 N PRO A 40 2.251 8.906 -8.695 1.00 0.00 N ATOM 585 CA PRO A 40 1.892 7.499 -8.897 1.00 0.00 C ATOM 586 C PRO A 40 3.117 6.597 -8.994 1.00 0.00 C ATOM 587 O PRO A 40 4.242 7.074 -9.144 1.00 0.00 O ATOM 588 CB PRO A 40 1.133 7.515 -10.226 1.00 0.00 C ATOM 589 CG PRO A 40 1.648 8.714 -10.943 1.00 0.00 C ATOM 590 CD PRO A 40 1.959 9.731 -9.880 1.00 0.00 C ATOM 0 HA PRO A 40 1.312 7.102 -8.064 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.315 6.604 -10.797 1.00 0.00 H new ATOM 0 HB3 PRO A 40 0.057 7.581 -10.066 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.539 8.470 -11.522 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.907 9.097 -11.645 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.810 10.354 -10.156 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.117 10.401 -9.706 1.00 0.00 H new ATOM 598 N CYS A 41 2.892 5.290 -8.907 1.00 0.00 N ATOM 599 CA CYS A 41 3.977 4.320 -8.984 1.00 0.00 C ATOM 600 C CYS A 41 4.033 3.675 -10.366 1.00 0.00 C ATOM 601 O CYS A 41 3.153 2.898 -10.735 1.00 0.00 O ATOM 602 CB CYS A 41 3.802 3.241 -7.913 1.00 0.00 C ATOM 603 SG CYS A 41 5.208 2.090 -7.780 1.00 0.00 S ATOM 0 H CYS A 41 1.967 4.878 -8.783 1.00 0.00 H new ATOM 0 HA CYS A 41 4.915 4.847 -8.810 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.649 3.724 -6.948 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.899 2.671 -8.131 1.00 0.00 H new ATOM 0 HG CYS A 41 6.233 2.713 -7.280 1.00 0.00 H new ATOM 608 N GLU A 42 5.073 4.005 -11.125 1.00 0.00 N ATOM 609 CA GLU A 42 5.243 3.459 -12.466 1.00 0.00 C ATOM 610 C GLU A 42 5.560 1.967 -12.410 1.00 0.00 C ATOM 611 O GLU A 42 5.751 1.323 -13.442 1.00 0.00 O ATOM 612 CB GLU A 42 6.358 4.201 -13.206 1.00 0.00 C ATOM 613 CG GLU A 42 7.748 3.905 -12.667 1.00 0.00 C ATOM 614 CD GLU A 42 8.836 4.645 -13.421 1.00 0.00 C ATOM 615 OE1 GLU A 42 8.686 4.832 -14.646 1.00 0.00 O ATOM 616 OE2 GLU A 42 9.837 5.036 -12.786 1.00 0.00 O ATOM 0 H GLU A 42 5.810 4.647 -10.834 1.00 0.00 H new ATOM 0 HA GLU A 42 4.306 3.594 -13.007 1.00 0.00 H new ATOM 0 HB2 GLU A 42 6.322 3.933 -14.262 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.174 5.273 -13.143 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.791 4.179 -11.613 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.936 2.833 -12.725 1.00 0.00 H new ATOM 623 N PHE A 43 5.615 1.425 -11.198 1.00 0.00 N ATOM 624 CA PHE A 43 5.910 0.010 -11.006 1.00 0.00 C ATOM 625 C PHE A 43 4.624 -0.801 -10.873 1.00 0.00 C ATOM 626 O PHE A 43 4.415 -1.777 -11.594 1.00 0.00 O ATOM 627 CB PHE A 43 6.781 -0.187 -9.764 1.00 0.00 C ATOM 628 CG PHE A 43 8.241 -0.352 -10.075 1.00 0.00 C ATOM 629 CD1 PHE A 43 8.705 -1.498 -10.700 1.00 0.00 C ATOM 630 CD2 PHE A 43 9.150 0.640 -9.742 1.00 0.00 C ATOM 631 CE1 PHE A 43 10.048 -1.653 -10.989 1.00 0.00 C ATOM 632 CE2 PHE A 43 10.494 0.491 -10.029 1.00 0.00 C ATOM 633 CZ PHE A 43 10.944 -0.657 -10.651 1.00 0.00 C ATOM 0 H PHE A 43 5.459 1.944 -10.334 1.00 0.00 H new ATOM 0 HA PHE A 43 6.453 -0.344 -11.882 1.00 0.00 H new ATOM 0 HB2 PHE A 43 6.653 0.669 -9.101 1.00 0.00 H new ATOM 0 HB3 PHE A 43 6.432 -1.065 -9.221 1.00 0.00 H new ATOM 0 HD1 PHE A 43 8.009 -2.280 -10.965 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.805 1.539 -9.253 1.00 0.00 H new ATOM 0 HE1 PHE A 43 10.396 -2.551 -11.478 1.00 0.00 H new ATOM 0 HE2 PHE A 43 11.192 1.272 -9.767 1.00 0.00 H new ATOM 0 HZ PHE A 43 11.994 -0.776 -10.873 1.00 0.00 H new ATOM 643 N CYS A 44 3.765 -0.389 -9.947 1.00 0.00 N ATOM 644 CA CYS A 44 2.500 -1.076 -9.717 1.00 0.00 C ATOM 645 C CYS A 44 1.320 -0.158 -10.021 1.00 0.00 C ATOM 646 O CYS A 44 0.281 -0.605 -10.504 1.00 0.00 O ATOM 647 CB CYS A 44 2.419 -1.569 -8.271 1.00 0.00 C ATOM 648 SG CYS A 44 2.527 -0.243 -7.027 1.00 0.00 S ATOM 0 H CYS A 44 3.922 0.418 -9.343 1.00 0.00 H new ATOM 0 HA CYS A 44 2.453 -1.933 -10.389 1.00 0.00 H new ATOM 0 HB2 CYS A 44 1.481 -2.106 -8.133 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.224 -2.283 -8.096 1.00 0.00 H new ATOM 0 HG CYS A 44 3.498 0.564 -7.336 1.00 0.00 H new ATOM 653 N GLY A 45 1.489 1.129 -9.733 1.00 0.00 N ATOM 654 CA GLY A 45 0.430 2.090 -9.982 1.00 0.00 C ATOM 655 C GLY A 45 0.029 2.848 -8.732 1.00 0.00 C ATOM 656 O GLY A 45 -0.771 3.782 -8.792 1.00 0.00 O ATOM 0 H GLY A 45 2.340 1.523 -9.332 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.758 2.798 -10.743 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.440 1.571 -10.383 1.00 0.00 H new ATOM 660 N LYS A 46 0.584 2.444 -7.594 1.00 0.00 N ATOM 661 CA LYS A 46 0.280 3.090 -6.322 1.00 0.00 C ATOM 662 C LYS A 46 0.473 4.600 -6.419 1.00 0.00 C ATOM 663 O LYS A 46 0.842 5.121 -7.471 1.00 0.00 O ATOM 664 CB LYS A 46 1.167 2.521 -5.213 1.00 0.00 C ATOM 665 CG LYS A 46 0.676 1.195 -4.660 1.00 0.00 C ATOM 666 CD LYS A 46 1.636 0.631 -3.627 1.00 0.00 C ATOM 667 CE LYS A 46 1.341 1.173 -2.237 1.00 0.00 C ATOM 668 NZ LYS A 46 2.134 0.474 -1.188 1.00 0.00 N ATOM 0 H LYS A 46 1.247 1.672 -7.527 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.764 2.890 -6.081 1.00 0.00 H new ATOM 0 HB2 LYS A 46 2.178 2.392 -5.599 1.00 0.00 H new ATOM 0 HB3 LYS A 46 1.226 3.244 -4.400 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -0.307 1.330 -4.209 1.00 0.00 H new ATOM 0 HG3 LYS A 46 0.557 0.481 -5.475 1.00 0.00 H new ATOM 0 HD2 LYS A 46 1.564 -0.457 -3.617 1.00 0.00 H new ATOM 0 HD3 LYS A 46 2.660 0.880 -3.906 1.00 0.00 H new ATOM 0 HE2 LYS A 46 1.563 2.240 -2.209 1.00 0.00 H new ATOM 0 HE3 LYS A 46 0.278 1.062 -2.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 1.904 0.873 -0.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 1.904 -0.540 -1.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 3.149 0.601 -1.378 1.00 0.00 H new ATOM 682 N ARG A 47 0.223 5.296 -5.315 1.00 0.00 N ATOM 683 CA ARG A 47 0.370 6.746 -5.276 1.00 0.00 C ATOM 684 C ARG A 47 0.874 7.205 -3.911 1.00 0.00 C ATOM 685 O ARG A 47 0.434 6.704 -2.875 1.00 0.00 O ATOM 686 CB ARG A 47 -0.964 7.424 -5.594 1.00 0.00 C ATOM 687 CG ARG A 47 -1.513 7.073 -6.967 1.00 0.00 C ATOM 688 CD ARG A 47 -2.993 7.405 -7.076 1.00 0.00 C ATOM 689 NE ARG A 47 -3.832 6.363 -6.488 1.00 0.00 N ATOM 690 CZ ARG A 47 -5.127 6.227 -6.751 1.00 0.00 C ATOM 691 NH1 ARG A 47 -5.728 7.061 -7.588 1.00 0.00 N ATOM 692 NH2 ARG A 47 -5.823 5.254 -6.177 1.00 0.00 N ATOM 0 H ARG A 47 -0.082 4.879 -4.436 1.00 0.00 H new ATOM 0 HA ARG A 47 1.104 7.032 -6.030 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -1.695 7.142 -4.837 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.838 8.505 -5.528 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.959 7.618 -7.732 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -1.362 6.011 -7.160 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -3.190 8.354 -6.577 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -3.259 7.536 -8.125 1.00 0.00 H new ATOM 0 HE ARG A 47 -3.400 5.704 -5.840 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -5.196 7.809 -8.032 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -6.722 6.954 -7.788 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -5.364 4.610 -5.533 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -6.817 5.150 -6.379 1.00 0.00 H new ATOM 706 N PHE A 48 1.798 8.159 -3.917 1.00 0.00 N ATOM 707 CA PHE A 48 2.363 8.685 -2.679 1.00 0.00 C ATOM 708 C PHE A 48 2.265 10.207 -2.640 1.00 0.00 C ATOM 709 O PHE A 48 2.335 10.870 -3.675 1.00 0.00 O ATOM 710 CB PHE A 48 3.824 8.252 -2.537 1.00 0.00 C ATOM 711 CG PHE A 48 4.007 6.762 -2.500 1.00 0.00 C ATOM 712 CD1 PHE A 48 3.657 5.981 -3.590 1.00 0.00 C ATOM 713 CD2 PHE A 48 4.529 6.142 -1.377 1.00 0.00 C ATOM 714 CE1 PHE A 48 3.824 4.610 -3.559 1.00 0.00 C ATOM 715 CE2 PHE A 48 4.699 4.771 -1.340 1.00 0.00 C ATOM 716 CZ PHE A 48 4.347 4.004 -2.433 1.00 0.00 C ATOM 0 H PHE A 48 2.172 8.584 -4.765 1.00 0.00 H new ATOM 0 HA PHE A 48 1.789 8.281 -1.845 1.00 0.00 H new ATOM 0 HB2 PHE A 48 4.398 8.660 -3.369 1.00 0.00 H new ATOM 0 HB3 PHE A 48 4.235 8.683 -1.624 1.00 0.00 H new ATOM 0 HD1 PHE A 48 3.249 6.449 -4.474 1.00 0.00 H new ATOM 0 HD2 PHE A 48 4.807 6.737 -0.520 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.546 4.012 -4.414 1.00 0.00 H new ATOM 0 HE2 PHE A 48 5.107 4.300 -0.458 1.00 0.00 H new ATOM 0 HZ PHE A 48 4.480 2.933 -2.408 1.00 0.00 H new ATOM 726 N GLU A 49 2.102 10.753 -1.439 1.00 0.00 N ATOM 727 CA GLU A 49 1.993 12.197 -1.266 1.00 0.00 C ATOM 728 C GLU A 49 3.261 12.899 -1.741 1.00 0.00 C ATOM 729 O GLU A 49 3.300 14.124 -1.859 1.00 0.00 O ATOM 730 CB GLU A 49 1.727 12.537 0.202 1.00 0.00 C ATOM 731 CG GLU A 49 2.582 11.743 1.176 1.00 0.00 C ATOM 732 CD GLU A 49 2.905 12.521 2.437 1.00 0.00 C ATOM 733 OE1 GLU A 49 3.804 13.386 2.385 1.00 0.00 O ATOM 734 OE2 GLU A 49 2.259 12.264 3.474 1.00 0.00 O ATOM 0 H GLU A 49 2.043 10.218 -0.573 1.00 0.00 H new ATOM 0 HA GLU A 49 1.157 12.548 -1.870 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.906 13.601 0.358 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.675 12.355 0.423 1.00 0.00 H new ATOM 0 HG2 GLU A 49 2.062 10.823 1.444 1.00 0.00 H new ATOM 0 HG3 GLU A 49 3.511 11.452 0.685 1.00 0.00 H new ATOM 741 N LYS A 50 4.299 12.114 -2.012 1.00 0.00 N ATOM 742 CA LYS A 50 5.570 12.659 -2.475 1.00 0.00 C ATOM 743 C LYS A 50 6.419 11.575 -3.132 1.00 0.00 C ATOM 744 O LYS A 50 6.196 10.379 -2.943 1.00 0.00 O ATOM 745 CB LYS A 50 6.336 13.284 -1.307 1.00 0.00 C ATOM 746 CG LYS A 50 6.046 12.628 0.032 1.00 0.00 C ATOM 747 CD LYS A 50 6.949 13.171 1.126 1.00 0.00 C ATOM 748 CE LYS A 50 6.764 12.410 2.430 1.00 0.00 C ATOM 749 NZ LYS A 50 7.368 11.051 2.371 1.00 0.00 N ATOM 0 H LYS A 50 4.285 11.098 -1.919 1.00 0.00 H new ATOM 0 HA LYS A 50 5.358 13.430 -3.216 1.00 0.00 H new ATOM 0 HB2 LYS A 50 7.405 13.220 -1.509 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.086 14.343 -1.245 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.004 12.796 0.302 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.183 11.550 -0.053 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.989 13.103 0.808 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.734 14.227 1.286 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.217 12.973 3.246 1.00 0.00 H new ATOM 0 HE3 LYS A 50 5.700 12.325 2.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.663 10.345 2.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 7.677 10.850 1.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.187 11.007 3.010 1.00 0.00 H new ATOM 763 N PRO A 51 7.416 12.000 -3.921 1.00 0.00 N ATOM 764 CA PRO A 51 8.320 11.081 -4.620 1.00 0.00 C ATOM 765 C PRO A 51 9.256 10.350 -3.664 1.00 0.00 C ATOM 766 O PRO A 51 9.485 9.148 -3.801 1.00 0.00 O ATOM 767 CB PRO A 51 9.115 12.003 -5.547 1.00 0.00 C ATOM 768 CG PRO A 51 9.072 13.337 -4.885 1.00 0.00 C ATOM 769 CD PRO A 51 7.739 13.411 -4.191 1.00 0.00 C ATOM 0 HA PRO A 51 7.777 10.294 -5.143 1.00 0.00 H new ATOM 0 HB2 PRO A 51 10.141 11.654 -5.668 1.00 0.00 H new ATOM 0 HB3 PRO A 51 8.672 12.041 -6.542 1.00 0.00 H new ATOM 0 HG2 PRO A 51 9.890 13.446 -4.173 1.00 0.00 H new ATOM 0 HG3 PRO A 51 9.177 14.139 -5.616 1.00 0.00 H new ATOM 0 HD2 PRO A 51 7.797 13.993 -3.271 1.00 0.00 H new ATOM 0 HD3 PRO A 51 6.984 13.883 -4.820 1.00 0.00 H new ATOM 777 N ASP A 52 9.795 11.083 -2.696 1.00 0.00 N ATOM 778 CA ASP A 52 10.707 10.504 -1.715 1.00 0.00 C ATOM 779 C ASP A 52 10.194 9.151 -1.230 1.00 0.00 C ATOM 780 O ASP A 52 10.976 8.234 -0.980 1.00 0.00 O ATOM 781 CB ASP A 52 10.883 11.452 -0.528 1.00 0.00 C ATOM 782 CG ASP A 52 11.688 10.830 0.595 1.00 0.00 C ATOM 783 OD1 ASP A 52 12.704 10.166 0.300 1.00 0.00 O ATOM 784 OD2 ASP A 52 11.303 11.008 1.770 1.00 0.00 O ATOM 0 H ASP A 52 9.617 12.079 -2.569 1.00 0.00 H new ATOM 0 HA ASP A 52 11.673 10.355 -2.197 1.00 0.00 H new ATOM 0 HB2 ASP A 52 11.378 12.363 -0.865 1.00 0.00 H new ATOM 0 HB3 ASP A 52 9.903 11.743 -0.151 1.00 0.00 H new ATOM 789 N SER A 53 8.877 9.036 -1.097 1.00 0.00 N ATOM 790 CA SER A 53 8.260 7.798 -0.637 1.00 0.00 C ATOM 791 C SER A 53 8.104 6.808 -1.788 1.00 0.00 C ATOM 792 O SER A 53 8.132 5.594 -1.586 1.00 0.00 O ATOM 793 CB SER A 53 6.895 8.085 -0.009 1.00 0.00 C ATOM 794 OG SER A 53 6.520 7.055 0.889 1.00 0.00 O ATOM 0 H SER A 53 8.216 9.786 -1.301 1.00 0.00 H new ATOM 0 HA SER A 53 8.912 7.355 0.116 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.927 9.038 0.519 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.143 8.180 -0.793 1.00 0.00 H new ATOM 0 HG SER A 53 5.645 7.263 1.278 1.00 0.00 H new ATOM 800 N VAL A 54 7.940 7.337 -2.997 1.00 0.00 N ATOM 801 CA VAL A 54 7.781 6.501 -4.181 1.00 0.00 C ATOM 802 C VAL A 54 9.094 5.825 -4.557 1.00 0.00 C ATOM 803 O VAL A 54 9.101 4.754 -5.162 1.00 0.00 O ATOM 804 CB VAL A 54 7.276 7.322 -5.383 1.00 0.00 C ATOM 805 CG1 VAL A 54 7.803 6.741 -6.686 1.00 0.00 C ATOM 806 CG2 VAL A 54 5.756 7.376 -5.389 1.00 0.00 C ATOM 0 H VAL A 54 7.914 8.340 -3.182 1.00 0.00 H new ATOM 0 HA VAL A 54 7.042 5.739 -3.934 1.00 0.00 H new ATOM 0 HB VAL A 54 7.653 8.341 -5.290 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.436 7.334 -7.524 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.893 6.760 -6.678 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.459 5.712 -6.791 1.00 0.00 H new ATOM 0 HG21 VAL A 54 5.416 7.960 -6.244 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.356 6.364 -5.458 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.405 7.843 -4.469 1.00 0.00 H new ATOM 816 N ALA A 55 10.205 6.459 -4.194 1.00 0.00 N ATOM 817 CA ALA A 55 11.525 5.917 -4.492 1.00 0.00 C ATOM 818 C ALA A 55 11.868 4.763 -3.556 1.00 0.00 C ATOM 819 O ALA A 55 12.444 3.760 -3.978 1.00 0.00 O ATOM 820 CB ALA A 55 12.579 7.010 -4.392 1.00 0.00 C ATOM 0 H ALA A 55 10.217 7.348 -3.694 1.00 0.00 H new ATOM 0 HA ALA A 55 11.511 5.532 -5.512 1.00 0.00 H new ATOM 0 HB1 ALA A 55 13.560 6.591 -4.617 1.00 0.00 H new ATOM 0 HB2 ALA A 55 12.350 7.802 -5.105 1.00 0.00 H new ATOM 0 HB3 ALA A 55 12.583 7.421 -3.382 1.00 0.00 H new ATOM 826 N ALA A 56 11.511 4.911 -2.285 1.00 0.00 N ATOM 827 CA ALA A 56 11.780 3.880 -1.290 1.00 0.00 C ATOM 828 C ALA A 56 10.808 2.713 -1.433 1.00 0.00 C ATOM 829 O ALA A 56 11.173 1.558 -1.210 1.00 0.00 O ATOM 830 CB ALA A 56 11.702 4.466 0.112 1.00 0.00 C ATOM 0 H ALA A 56 11.034 5.735 -1.920 1.00 0.00 H new ATOM 0 HA ALA A 56 12.788 3.502 -1.458 1.00 0.00 H new ATOM 0 HB1 ALA A 56 11.905 3.685 0.845 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.440 5.261 0.216 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.705 4.872 0.282 1.00 0.00 H new ATOM 836 N HIS A 57 9.570 3.022 -1.805 1.00 0.00 N ATOM 837 CA HIS A 57 8.546 1.998 -1.977 1.00 0.00 C ATOM 838 C HIS A 57 8.997 0.941 -2.981 1.00 0.00 C ATOM 839 O HIS A 57 8.740 -0.249 -2.801 1.00 0.00 O ATOM 840 CB HIS A 57 7.234 2.632 -2.441 1.00 0.00 C ATOM 841 CG HIS A 57 6.340 1.685 -3.180 1.00 0.00 C ATOM 842 ND1 HIS A 57 5.779 0.568 -2.596 1.00 0.00 N ATOM 843 CD2 HIS A 57 5.908 1.694 -4.463 1.00 0.00 C ATOM 844 CE1 HIS A 57 5.043 -0.070 -3.488 1.00 0.00 C ATOM 845 NE2 HIS A 57 5.104 0.593 -4.629 1.00 0.00 N ATOM 0 H HIS A 57 9.252 3.973 -1.993 1.00 0.00 H new ATOM 0 HA HIS A 57 8.386 1.514 -1.014 1.00 0.00 H new ATOM 0 HB2 HIS A 57 6.701 3.020 -1.573 1.00 0.00 H new ATOM 0 HB3 HIS A 57 7.459 3.483 -3.084 1.00 0.00 H new ATOM 0 HD2 HIS A 57 6.150 2.430 -5.216 1.00 0.00 H new ATOM 0 HE1 HIS A 57 4.486 -0.979 -3.314 1.00 0.00 H new ATOM 0 HE2 HIS A 57 4.631 0.330 -5.493 1.00 0.00 H new ATOM 853 N ARG A 58 9.669 1.385 -4.038 1.00 0.00 N ATOM 854 CA ARG A 58 10.154 0.478 -5.072 1.00 0.00 C ATOM 855 C ARG A 58 11.320 -0.360 -4.556 1.00 0.00 C ATOM 856 O ARG A 58 11.629 -1.416 -5.107 1.00 0.00 O ATOM 857 CB ARG A 58 10.586 1.266 -6.310 1.00 0.00 C ATOM 858 CG ARG A 58 9.549 2.271 -6.785 1.00 0.00 C ATOM 859 CD ARG A 58 10.157 3.293 -7.733 1.00 0.00 C ATOM 860 NE ARG A 58 11.470 3.746 -7.280 1.00 0.00 N ATOM 861 CZ ARG A 58 12.496 3.958 -8.096 1.00 0.00 C ATOM 862 NH1 ARG A 58 12.362 3.759 -9.400 1.00 0.00 N ATOM 863 NH2 ARG A 58 13.659 4.371 -7.608 1.00 0.00 N ATOM 0 H ARG A 58 9.890 2.367 -4.201 1.00 0.00 H new ATOM 0 HA ARG A 58 9.339 -0.193 -5.344 1.00 0.00 H new ATOM 0 HB2 ARG A 58 11.515 1.792 -6.090 1.00 0.00 H new ATOM 0 HB3 ARG A 58 10.799 0.567 -7.119 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.736 1.747 -7.287 1.00 0.00 H new ATOM 0 HG3 ARG A 58 9.116 2.783 -5.925 1.00 0.00 H new ATOM 0 HD2 ARG A 58 10.247 2.856 -8.728 1.00 0.00 H new ATOM 0 HD3 ARG A 58 9.488 4.149 -7.820 1.00 0.00 H new ATOM 0 HE ARG A 58 11.606 3.908 -6.282 1.00 0.00 H new ATOM 0 HH11 ARG A 58 11.469 3.442 -9.778 1.00 0.00 H new ATOM 0 HH12 ARG A 58 13.152 3.923 -10.025 1.00 0.00 H new ATOM 0 HH21 ARG A 58 13.765 4.526 -6.605 1.00 0.00 H new ATOM 0 HH22 ARG A 58 14.447 4.534 -8.235 1.00 0.00 H new ATOM 877 N SER A 59 11.964 0.120 -3.496 1.00 0.00 N ATOM 878 CA SER A 59 13.099 -0.583 -2.909 1.00 0.00 C ATOM 879 C SER A 59 12.642 -1.512 -1.789 1.00 0.00 C ATOM 880 O SER A 59 13.428 -2.294 -1.255 1.00 0.00 O ATOM 881 CB SER A 59 14.122 0.419 -2.371 1.00 0.00 C ATOM 882 OG SER A 59 15.385 -0.196 -2.179 1.00 0.00 O ATOM 0 H SER A 59 11.719 0.992 -3.027 1.00 0.00 H new ATOM 0 HA SER A 59 13.566 -1.185 -3.689 1.00 0.00 H new ATOM 0 HB2 SER A 59 14.221 1.252 -3.067 1.00 0.00 H new ATOM 0 HB3 SER A 59 13.768 0.833 -1.427 1.00 0.00 H new ATOM 0 HG SER A 59 15.257 -1.118 -1.872 1.00 0.00 H new ATOM 888 N LYS A 60 11.364 -1.420 -1.436 1.00 0.00 N ATOM 889 CA LYS A 60 10.799 -2.251 -0.380 1.00 0.00 C ATOM 890 C LYS A 60 9.694 -3.150 -0.928 1.00 0.00 C ATOM 891 O LYS A 60 9.438 -4.229 -0.394 1.00 0.00 O ATOM 892 CB LYS A 60 10.247 -1.375 0.747 1.00 0.00 C ATOM 893 CG LYS A 60 11.300 -0.508 1.414 1.00 0.00 C ATOM 894 CD LYS A 60 10.947 -0.217 2.863 1.00 0.00 C ATOM 895 CE LYS A 60 12.077 0.508 3.578 1.00 0.00 C ATOM 896 NZ LYS A 60 11.956 0.401 5.058 1.00 0.00 N ATOM 0 H LYS A 60 10.699 -0.777 -1.867 1.00 0.00 H new ATOM 0 HA LYS A 60 11.594 -2.882 0.016 1.00 0.00 H new ATOM 0 HB2 LYS A 60 9.461 -0.734 0.346 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.785 -2.014 1.499 1.00 0.00 H new ATOM 0 HG2 LYS A 60 12.267 -1.008 1.368 1.00 0.00 H new ATOM 0 HG3 LYS A 60 11.400 0.430 0.868 1.00 0.00 H new ATOM 0 HD2 LYS A 60 10.042 0.389 2.903 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.728 -1.151 3.380 1.00 0.00 H new ATOM 0 HE2 LYS A 60 13.033 0.092 3.261 1.00 0.00 H new ATOM 0 HE3 LYS A 60 12.075 1.559 3.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 12.745 0.908 5.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 11.055 0.821 5.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 11.984 -0.600 5.337 1.00 0.00 H new ATOM 910 N SER A 61 9.045 -2.698 -1.996 1.00 0.00 N ATOM 911 CA SER A 61 7.966 -3.460 -2.614 1.00 0.00 C ATOM 912 C SER A 61 8.371 -3.945 -4.002 1.00 0.00 C ATOM 913 O SER A 61 7.918 -4.994 -4.462 1.00 0.00 O ATOM 914 CB SER A 61 6.700 -2.607 -2.708 1.00 0.00 C ATOM 915 OG SER A 61 5.962 -2.653 -1.499 1.00 0.00 O ATOM 0 H SER A 61 9.247 -1.808 -2.451 1.00 0.00 H new ATOM 0 HA SER A 61 7.763 -4.330 -1.989 1.00 0.00 H new ATOM 0 HB2 SER A 61 6.969 -1.575 -2.934 1.00 0.00 H new ATOM 0 HB3 SER A 61 6.079 -2.962 -3.530 1.00 0.00 H new ATOM 0 HG SER A 61 5.159 -2.098 -1.585 1.00 0.00 H new ATOM 921 N HIS A 62 9.226 -3.174 -4.666 1.00 0.00 N ATOM 922 CA HIS A 62 9.693 -3.525 -6.003 1.00 0.00 C ATOM 923 C HIS A 62 11.204 -3.736 -6.012 1.00 0.00 C ATOM 924 O HIS A 62 11.884 -3.489 -7.009 1.00 0.00 O ATOM 925 CB HIS A 62 9.313 -2.432 -7.002 1.00 0.00 C ATOM 926 CG HIS A 62 7.834 -2.249 -7.155 1.00 0.00 C ATOM 927 ND1 HIS A 62 7.022 -3.169 -7.783 1.00 0.00 N ATOM 928 CD2 HIS A 62 7.021 -1.243 -6.755 1.00 0.00 C ATOM 929 CE1 HIS A 62 5.774 -2.737 -7.764 1.00 0.00 C ATOM 930 NE2 HIS A 62 5.746 -1.570 -7.146 1.00 0.00 N ATOM 0 H HIS A 62 9.610 -2.302 -4.301 1.00 0.00 H new ATOM 0 HA HIS A 62 9.212 -4.458 -6.296 1.00 0.00 H new ATOM 0 HB2 HIS A 62 9.756 -1.489 -6.683 1.00 0.00 H new ATOM 0 HB3 HIS A 62 9.743 -2.674 -7.974 1.00 0.00 H new ATOM 0 HD2 HIS A 62 7.320 -0.350 -6.227 1.00 0.00 H new ATOM 0 HE1 HIS A 62 4.921 -3.251 -8.183 1.00 0.00 H new ATOM 0 HE2 HIS A 62 4.913 -1.004 -6.985 1.00 0.00 H new ATOM 938 N PRO A 63 11.744 -4.204 -4.877 1.00 0.00 N ATOM 939 CA PRO A 63 13.180 -4.458 -4.729 1.00 0.00 C ATOM 940 C PRO A 63 13.646 -5.651 -5.557 1.00 0.00 C ATOM 941 O PRO A 63 14.845 -5.894 -5.693 1.00 0.00 O ATOM 942 CB PRO A 63 13.337 -4.750 -3.235 1.00 0.00 C ATOM 943 CG PRO A 63 12.002 -5.250 -2.805 1.00 0.00 C ATOM 944 CD PRO A 63 10.994 -4.521 -3.650 1.00 0.00 C ATOM 0 HA PRO A 63 13.780 -3.618 -5.078 1.00 0.00 H new ATOM 0 HB2 PRO A 63 14.114 -5.493 -3.056 1.00 0.00 H new ATOM 0 HB3 PRO A 63 13.620 -3.853 -2.684 1.00 0.00 H new ATOM 0 HG2 PRO A 63 11.924 -6.328 -2.948 1.00 0.00 H new ATOM 0 HG3 PRO A 63 11.836 -5.056 -1.745 1.00 0.00 H new ATOM 0 HD2 PRO A 63 10.122 -5.141 -3.860 1.00 0.00 H new ATOM 0 HD3 PRO A 63 10.632 -3.619 -3.156 1.00 0.00 H new ATOM 952 N ALA A 64 12.690 -6.391 -6.109 1.00 0.00 N ATOM 953 CA ALA A 64 13.003 -7.557 -6.926 1.00 0.00 C ATOM 954 C ALA A 64 13.047 -7.195 -8.406 1.00 0.00 C ATOM 955 O ALA A 64 13.477 -7.994 -9.239 1.00 0.00 O ATOM 956 CB ALA A 64 11.986 -8.662 -6.680 1.00 0.00 C ATOM 0 H ALA A 64 11.693 -6.204 -6.005 1.00 0.00 H new ATOM 0 HA ALA A 64 13.991 -7.917 -6.638 1.00 0.00 H new ATOM 0 HB1 ALA A 64 12.232 -9.527 -7.297 1.00 0.00 H new ATOM 0 HB2 ALA A 64 12.007 -8.948 -5.628 1.00 0.00 H new ATOM 0 HB3 ALA A 64 10.990 -8.304 -6.939 1.00 0.00 H new