USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 328 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 Single : A 12 ASN : amide:sc= -0.0139 X(o=-0.014,f=-0.0091) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.83 X(o=-0.83,f=-1.2) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HE2:sc= -0.764 X(o=-0.76,f=-0.37) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.927 K(o=-0.93,f=-0.084) USER MOD Single : A 30 LYS NZ :NH3+ -161:sc= 1.23 (180deg=1.06) USER MOD Single : A 35 SER OG : rot -78:sc= 1.24 USER MOD Single : A 43 SER OG : rot -179:sc= 0.00474 USER MOD Single : A 45 SER OG : rot 180:sc= -2.82! USER MOD Single : A 49 CYS SG : rot 66:sc= 0.283 USER MOD Single : A 50 GLN : amide:sc= -1.06 K(o=-1.1,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -137:sc= -1.36 (180deg=-2.58!) USER MOD ----------------------------------------------------------------- ATOM 115 N TRP A 11 2.250 -7.650 -5.138 1.00 0.00 N ATOM 116 CA TRP A 11 2.763 -8.928 -5.603 1.00 0.00 C ATOM 117 C TRP A 11 2.520 -9.014 -7.111 1.00 0.00 C ATOM 118 O TRP A 11 1.786 -8.203 -7.673 1.00 0.00 O ATOM 119 CB TRP A 11 2.132 -10.087 -4.829 1.00 0.00 C ATOM 120 CG TRP A 11 2.649 -10.233 -3.396 1.00 0.00 C ATOM 121 CD1 TRP A 11 3.062 -9.266 -2.566 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.793 -11.463 -2.655 1.00 0.00 C ATOM 123 NE1 TRP A 11 3.459 -9.780 -1.348 1.00 0.00 N ATOM 124 CE2 TRP A 11 3.290 -11.159 -1.405 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.511 -12.789 -3.029 1.00 0.00 C ATOM 126 CZ2 TRP A 11 3.550 -12.127 -0.427 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.776 -13.744 -2.041 1.00 0.00 C ATOM 128 CH2 TRP A 11 3.277 -13.454 -0.777 1.00 0.00 C ATOM 0 HA TRP A 11 3.834 -9.004 -5.418 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.051 -9.947 -4.802 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.320 -11.015 -5.368 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.082 -8.216 -2.818 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.811 -9.247 -0.553 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.121 -13.050 -4.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.940 -11.864 0.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.577 -14.779 -2.277 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.455 -14.249 -0.068 1.00 0.00 H new ATOM 139 N ASN A 12 3.151 -10.005 -7.724 1.00 0.00 N ATOM 140 CA ASN A 12 3.013 -10.208 -9.157 1.00 0.00 C ATOM 141 C ASN A 12 2.144 -11.441 -9.411 1.00 0.00 C ATOM 142 O ASN A 12 2.031 -12.313 -8.551 1.00 0.00 O ATOM 143 CB ASN A 12 4.375 -10.445 -9.813 1.00 0.00 C ATOM 144 CG ASN A 12 5.494 -9.777 -9.012 1.00 0.00 C ATOM 145 OD1 ASN A 12 5.508 -8.575 -8.801 1.00 0.00 O ATOM 146 ND2 ASN A 12 6.428 -10.619 -8.580 1.00 0.00 N ATOM 0 H ASN A 12 3.759 -10.676 -7.255 1.00 0.00 H new ATOM 0 HA ASN A 12 2.559 -9.313 -9.583 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.565 -11.516 -9.887 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.366 -10.052 -10.830 1.00 0.00 H new ATOM 0 HD21 ASN A 12 7.217 -10.270 -8.036 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.355 -11.614 -8.792 1.00 0.00 H new ATOM 153 N GLU A 13 1.552 -11.474 -10.596 1.00 0.00 N ATOM 154 CA GLU A 13 0.697 -12.586 -10.974 1.00 0.00 C ATOM 155 C GLU A 13 1.435 -13.912 -10.784 1.00 0.00 C ATOM 156 O GLU A 13 0.810 -14.968 -10.694 1.00 0.00 O ATOM 157 CB GLU A 13 0.205 -12.434 -12.415 1.00 0.00 C ATOM 158 CG GLU A 13 -0.824 -13.512 -12.760 1.00 0.00 C ATOM 159 CD GLU A 13 -1.410 -13.285 -14.155 1.00 0.00 C ATOM 160 OE1 GLU A 13 -0.646 -13.466 -15.128 1.00 0.00 O ATOM 161 OE2 GLU A 13 -2.608 -12.935 -14.217 1.00 0.00 O ATOM 0 H GLU A 13 1.648 -10.749 -11.307 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.178 -12.583 -10.324 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.238 -11.447 -12.550 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.050 -12.500 -13.100 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.355 -14.495 -12.714 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.624 -13.506 -12.020 1.00 0.00 H new ATOM 168 N LYS A 14 2.755 -13.816 -10.729 1.00 0.00 N ATOM 169 CA LYS A 14 3.585 -14.995 -10.551 1.00 0.00 C ATOM 170 C LYS A 14 3.454 -15.493 -9.111 1.00 0.00 C ATOM 171 O LYS A 14 3.361 -16.696 -8.872 1.00 0.00 O ATOM 172 CB LYS A 14 5.027 -14.704 -10.972 1.00 0.00 C ATOM 173 CG LYS A 14 5.315 -15.263 -12.367 1.00 0.00 C ATOM 174 CD LYS A 14 6.768 -15.728 -12.482 1.00 0.00 C ATOM 175 CE LYS A 14 7.554 -14.835 -13.444 1.00 0.00 C ATOM 176 NZ LYS A 14 9.001 -14.889 -13.136 1.00 0.00 N ATOM 0 H LYS A 14 3.271 -12.939 -10.805 1.00 0.00 H new ATOM 0 HA LYS A 14 3.244 -15.802 -11.200 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.202 -13.628 -10.964 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.716 -15.144 -10.251 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.645 -16.097 -12.574 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.113 -14.499 -13.118 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.238 -15.712 -11.499 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.797 -16.760 -12.832 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.382 -15.157 -14.471 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.198 -13.807 -13.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.520 -14.277 -13.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.161 -14.560 -12.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.340 -15.868 -13.231 1.00 0.00 H new ATOM 190 N GLU A 15 3.451 -14.543 -8.188 1.00 0.00 N ATOM 191 CA GLU A 15 3.333 -14.870 -6.777 1.00 0.00 C ATOM 192 C GLU A 15 1.897 -15.283 -6.446 1.00 0.00 C ATOM 193 O GLU A 15 1.662 -16.385 -5.952 1.00 0.00 O ATOM 194 CB GLU A 15 3.781 -13.698 -5.902 1.00 0.00 C ATOM 195 CG GLU A 15 5.235 -13.321 -6.193 1.00 0.00 C ATOM 196 CD GLU A 15 5.995 -14.501 -6.804 1.00 0.00 C ATOM 197 OE1 GLU A 15 6.126 -15.521 -6.093 1.00 0.00 O ATOM 198 OE2 GLU A 15 6.429 -14.356 -7.967 1.00 0.00 O ATOM 0 H GLU A 15 3.528 -13.546 -8.390 1.00 0.00 H new ATOM 0 HA GLU A 15 3.992 -15.712 -6.564 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.136 -12.838 -6.081 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.674 -13.963 -4.850 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.265 -12.472 -6.876 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.724 -13.006 -5.271 1.00 0.00 H new ATOM 205 N LEU A 16 0.974 -14.377 -6.733 1.00 0.00 N ATOM 206 CA LEU A 16 -0.432 -14.634 -6.473 1.00 0.00 C ATOM 207 C LEU A 16 -0.758 -16.083 -6.838 1.00 0.00 C ATOM 208 O LEU A 16 -1.088 -16.887 -5.967 1.00 0.00 O ATOM 209 CB LEU A 16 -1.307 -13.606 -7.194 1.00 0.00 C ATOM 210 CG LEU A 16 -1.422 -12.235 -6.525 1.00 0.00 C ATOM 211 CD1 LEU A 16 -1.904 -12.370 -5.079 1.00 0.00 C ATOM 212 CD2 LEU A 16 -0.103 -11.466 -6.621 1.00 0.00 C ATOM 0 H LEU A 16 1.172 -13.464 -7.143 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.650 -14.516 -5.412 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.913 -13.465 -8.200 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.309 -14.022 -7.300 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.172 -11.654 -7.061 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.977 -11.381 -4.626 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.883 -12.849 -5.065 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.195 -12.976 -4.514 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.212 -10.495 -6.138 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.685 -12.032 -6.124 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.159 -11.322 -7.669 1.00 0.00 H new ATOM 224 N GLN A 17 -0.655 -16.373 -8.126 1.00 0.00 N ATOM 225 CA GLN A 17 -0.934 -17.712 -8.617 1.00 0.00 C ATOM 226 C GLN A 17 -0.247 -18.755 -7.734 1.00 0.00 C ATOM 227 O GLN A 17 -0.821 -19.805 -7.447 1.00 0.00 O ATOM 228 CB GLN A 17 -0.504 -17.861 -10.078 1.00 0.00 C ATOM 229 CG GLN A 17 1.021 -17.860 -10.203 1.00 0.00 C ATOM 230 CD GLN A 17 1.452 -18.106 -11.651 1.00 0.00 C ATOM 231 OE1 GLN A 17 0.642 -18.297 -12.543 1.00 0.00 O ATOM 232 NE2 GLN A 17 2.769 -18.090 -11.832 1.00 0.00 N ATOM 0 H GLN A 17 -0.382 -15.703 -8.845 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.010 -17.878 -8.571 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.905 -18.789 -10.486 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.922 -17.046 -10.669 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.417 -16.905 -9.859 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.443 -18.631 -9.558 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.391 -17.924 -11.040 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.158 -18.244 -12.762 1.00 0.00 H new ATOM 241 N LYS A 18 0.971 -18.430 -7.327 1.00 0.00 N ATOM 242 CA LYS A 18 1.742 -19.326 -6.482 1.00 0.00 C ATOM 243 C LYS A 18 1.081 -19.417 -5.105 1.00 0.00 C ATOM 244 O LYS A 18 0.833 -20.511 -4.602 1.00 0.00 O ATOM 245 CB LYS A 18 3.207 -18.888 -6.433 1.00 0.00 C ATOM 246 CG LYS A 18 3.972 -19.396 -7.657 1.00 0.00 C ATOM 247 CD LYS A 18 5.480 -19.214 -7.475 1.00 0.00 C ATOM 248 CE LYS A 18 6.041 -18.229 -8.503 1.00 0.00 C ATOM 249 NZ LYS A 18 7.161 -18.842 -9.251 1.00 0.00 N ATOM 0 H LYS A 18 1.443 -17.558 -7.567 1.00 0.00 H new ATOM 0 HA LYS A 18 1.748 -20.333 -6.900 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.264 -17.800 -6.390 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.674 -19.268 -5.524 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.746 -20.450 -7.820 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.642 -18.858 -8.546 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.687 -18.852 -6.468 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.981 -20.177 -7.577 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.254 -17.930 -9.195 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.384 -17.325 -8.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.530 -18.160 -9.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.918 -19.106 -8.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.823 -19.692 -9.747 1.00 0.00 H new ATOM 263 N LEU A 19 0.814 -18.251 -4.534 1.00 0.00 N ATOM 264 CA LEU A 19 0.187 -18.185 -3.226 1.00 0.00 C ATOM 265 C LEU A 19 -1.124 -18.973 -3.253 1.00 0.00 C ATOM 266 O LEU A 19 -1.326 -19.877 -2.444 1.00 0.00 O ATOM 267 CB LEU A 19 0.021 -16.729 -2.784 1.00 0.00 C ATOM 268 CG LEU A 19 -0.813 -16.503 -1.521 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.016 -16.866 -0.266 1.00 0.00 C ATOM 270 CD2 LEU A 19 -1.346 -15.070 -1.466 1.00 0.00 C ATOM 0 H LEU A 19 1.021 -17.345 -4.954 1.00 0.00 H new ATOM 0 HA LEU A 19 0.824 -18.651 -2.474 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.012 -16.304 -2.622 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.436 -16.171 -3.602 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.677 -17.167 -1.558 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.631 -16.696 0.618 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.274 -17.916 -0.310 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.878 -16.245 -0.210 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.935 -14.936 -0.559 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.510 -14.371 -1.463 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.973 -14.881 -2.337 1.00 0.00 H new ATOM 282 N HIS A 20 -1.982 -18.601 -4.192 1.00 0.00 N ATOM 283 CA HIS A 20 -3.268 -19.261 -4.335 1.00 0.00 C ATOM 284 C HIS A 20 -3.052 -20.743 -4.650 1.00 0.00 C ATOM 285 O HIS A 20 -3.540 -21.612 -3.929 1.00 0.00 O ATOM 286 CB HIS A 20 -4.129 -18.552 -5.382 1.00 0.00 C ATOM 287 CG HIS A 20 -4.481 -17.128 -5.026 1.00 0.00 C ATOM 288 ND1 HIS A 20 -5.783 -16.659 -5.005 1.00 0.00 N ATOM 289 CD2 HIS A 20 -3.688 -16.075 -4.675 1.00 0.00 C ATOM 290 CE1 HIS A 20 -5.763 -15.381 -4.658 1.00 0.00 C ATOM 291 NE2 HIS A 20 -4.463 -15.021 -4.454 1.00 0.00 N ATOM 0 H HIS A 20 -1.811 -17.851 -4.861 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.818 -19.201 -3.396 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.601 -18.557 -6.336 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -5.049 -19.118 -5.524 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -6.617 -17.205 -5.220 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.611 -16.096 -4.591 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.624 -14.737 -4.555 1.00 0.00 H new ATOM 299 N CYS A 21 -2.319 -20.985 -5.727 1.00 0.00 N ATOM 300 CA CYS A 21 -2.032 -22.346 -6.146 1.00 0.00 C ATOM 301 C CYS A 21 -1.607 -23.149 -4.915 1.00 0.00 C ATOM 302 O CYS A 21 -2.344 -24.017 -4.450 1.00 0.00 O ATOM 303 CB CYS A 21 -0.972 -22.387 -7.248 1.00 0.00 C ATOM 304 SG CYS A 21 -0.606 -24.122 -7.701 1.00 0.00 S ATOM 0 H CYS A 21 -1.915 -20.261 -6.322 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.928 -22.792 -6.578 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.324 -21.841 -8.123 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.063 -21.892 -6.908 1.00 0.00 H new ATOM 0 HG CYS A 21 0.294 -24.145 -8.639 1.00 0.00 H new ATOM 310 N ALA A 22 -0.419 -22.829 -4.421 1.00 0.00 N ATOM 311 CA ALA A 22 0.113 -23.509 -3.253 1.00 0.00 C ATOM 312 C ALA A 22 -0.982 -23.621 -2.190 1.00 0.00 C ATOM 313 O ALA A 22 -1.280 -24.716 -1.714 1.00 0.00 O ATOM 314 CB ALA A 22 1.345 -22.759 -2.743 1.00 0.00 C ATOM 0 H ALA A 22 0.189 -22.108 -4.809 1.00 0.00 H new ATOM 0 HA ALA A 22 0.429 -24.520 -3.509 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.744 -23.269 -1.866 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.104 -22.732 -3.525 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.065 -21.740 -2.474 1.00 0.00 H new ATOM 320 N PHE A 23 -1.552 -22.475 -1.850 1.00 0.00 N ATOM 321 CA PHE A 23 -2.608 -22.431 -0.853 1.00 0.00 C ATOM 322 C PHE A 23 -3.703 -23.452 -1.168 1.00 0.00 C ATOM 323 O PHE A 23 -4.339 -23.986 -0.261 1.00 0.00 O ATOM 324 CB PHE A 23 -3.210 -21.025 -0.900 1.00 0.00 C ATOM 325 CG PHE A 23 -4.584 -20.913 -0.237 1.00 0.00 C ATOM 326 CD1 PHE A 23 -5.711 -21.139 -0.965 1.00 0.00 C ATOM 327 CD2 PHE A 23 -4.679 -20.589 1.080 1.00 0.00 C ATOM 328 CE1 PHE A 23 -6.986 -21.035 -0.350 1.00 0.00 C ATOM 329 CE2 PHE A 23 -5.955 -20.486 1.696 1.00 0.00 C ATOM 330 CZ PHE A 23 -7.081 -20.711 0.968 1.00 0.00 C ATOM 0 H PHE A 23 -1.303 -21.569 -2.247 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.201 -22.667 0.130 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.525 -20.331 -0.412 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.294 -20.711 -1.941 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.635 -21.398 -2.011 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.784 -20.410 1.658 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.881 -21.213 -0.928 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.031 -20.229 2.742 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.051 -20.633 1.436 1.00 0.00 H new ATOM 340 N ALA A 24 -3.890 -23.693 -2.458 1.00 0.00 N ATOM 341 CA ALA A 24 -4.897 -24.640 -2.904 1.00 0.00 C ATOM 342 C ALA A 24 -4.305 -26.051 -2.891 1.00 0.00 C ATOM 343 O ALA A 24 -4.850 -26.951 -2.254 1.00 0.00 O ATOM 344 CB ALA A 24 -5.403 -24.233 -4.289 1.00 0.00 C ATOM 0 H ALA A 24 -3.361 -23.248 -3.208 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.753 -24.635 -2.230 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.159 -24.944 -4.624 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.840 -23.236 -4.238 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.571 -24.229 -4.994 1.00 0.00 H new ATOM 350 N SER A 25 -3.197 -26.200 -3.602 1.00 0.00 N ATOM 351 CA SER A 25 -2.525 -27.486 -3.680 1.00 0.00 C ATOM 352 C SER A 25 -2.246 -28.017 -2.272 1.00 0.00 C ATOM 353 O SER A 25 -2.645 -29.130 -1.934 1.00 0.00 O ATOM 354 CB SER A 25 -1.222 -27.380 -4.475 1.00 0.00 C ATOM 355 OG SER A 25 -1.214 -28.248 -5.605 1.00 0.00 O ATOM 0 H SER A 25 -2.748 -25.451 -4.129 1.00 0.00 H new ATOM 0 HA SER A 25 -3.181 -28.183 -4.201 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.083 -26.351 -4.807 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.381 -27.622 -3.826 1.00 0.00 H new ATOM 0 HG SER A 25 -0.366 -28.150 -6.087 1.00 0.00 H new ATOM 361 N LEU A 26 -1.562 -27.195 -1.489 1.00 0.00 N ATOM 362 CA LEU A 26 -1.225 -27.568 -0.126 1.00 0.00 C ATOM 363 C LEU A 26 -2.473 -27.457 0.752 1.00 0.00 C ATOM 364 O LEU A 26 -3.350 -26.636 0.489 1.00 0.00 O ATOM 365 CB LEU A 26 -0.042 -26.739 0.379 1.00 0.00 C ATOM 366 CG LEU A 26 1.320 -27.073 -0.232 1.00 0.00 C ATOM 367 CD1 LEU A 26 2.217 -25.834 -0.281 1.00 0.00 C ATOM 368 CD2 LEU A 26 1.985 -28.233 0.510 1.00 0.00 C ATOM 0 H LEU A 26 -1.232 -26.272 -1.773 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.897 -28.607 -0.085 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.254 -25.687 0.190 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.027 -26.862 1.460 1.00 0.00 H new ATOM 0 HG LEU A 26 1.162 -27.398 -1.260 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.179 -26.099 -0.720 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.741 -25.064 -0.888 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.371 -25.456 0.730 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.952 -28.450 0.055 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.129 -27.961 1.556 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.349 -29.116 0.449 1.00 0.00 H new ATOM 380 N PRO A 27 -2.514 -28.318 1.804 1.00 0.00 N ATOM 381 CA PRO A 27 -3.640 -28.324 2.722 1.00 0.00 C ATOM 382 C PRO A 27 -3.585 -27.120 3.665 1.00 0.00 C ATOM 383 O PRO A 27 -2.504 -26.671 4.043 1.00 0.00 O ATOM 384 CB PRO A 27 -3.545 -29.654 3.452 1.00 0.00 C ATOM 385 CG PRO A 27 -2.118 -30.138 3.252 1.00 0.00 C ATOM 386 CD PRO A 27 -1.493 -29.304 2.146 1.00 0.00 C ATOM 0 HA PRO A 27 -4.599 -28.232 2.212 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.772 -29.535 4.511 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.261 -30.372 3.051 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.548 -30.036 4.175 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.107 -31.195 2.985 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.575 -28.823 2.483 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.232 -29.919 1.285 1.00 0.00 H new ATOM 394 N LYS A 28 -4.765 -26.632 4.018 1.00 0.00 N ATOM 395 CA LYS A 28 -4.866 -25.489 4.909 1.00 0.00 C ATOM 396 C LYS A 28 -4.994 -25.982 6.352 1.00 0.00 C ATOM 397 O LYS A 28 -5.074 -25.180 7.281 1.00 0.00 O ATOM 398 CB LYS A 28 -6.005 -24.566 4.471 1.00 0.00 C ATOM 399 CG LYS A 28 -5.739 -23.990 3.079 1.00 0.00 C ATOM 400 CD LYS A 28 -5.988 -25.041 1.994 1.00 0.00 C ATOM 401 CE LYS A 28 -6.686 -24.421 0.781 1.00 0.00 C ATOM 402 NZ LYS A 28 -8.152 -24.398 0.982 1.00 0.00 N ATOM 0 H LYS A 28 -5.660 -27.007 3.703 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.960 -24.885 4.857 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.944 -25.119 4.466 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.117 -23.754 5.189 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.383 -23.127 2.909 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.710 -23.636 3.018 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.040 -25.483 1.686 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.600 -25.848 2.397 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.319 -23.407 0.622 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.445 -24.992 -0.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.610 -23.974 0.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.500 -25.369 1.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.378 -23.834 1.826 1.00 0.00 H new ATOM 416 N HIS A 29 -5.010 -27.299 6.494 1.00 0.00 N ATOM 417 CA HIS A 29 -5.128 -27.909 7.808 1.00 0.00 C ATOM 418 C HIS A 29 -3.750 -28.374 8.283 1.00 0.00 C ATOM 419 O HIS A 29 -3.648 -29.209 9.180 1.00 0.00 O ATOM 420 CB HIS A 29 -6.162 -29.037 7.793 1.00 0.00 C ATOM 421 CG HIS A 29 -5.667 -30.315 7.159 1.00 0.00 C ATOM 422 ND1 HIS A 29 -6.011 -30.696 5.874 1.00 0.00 N ATOM 423 CD2 HIS A 29 -4.851 -31.294 7.645 1.00 0.00 C ATOM 424 CE1 HIS A 29 -5.424 -31.854 5.610 1.00 0.00 C ATOM 425 NE2 HIS A 29 -4.706 -32.223 6.709 1.00 0.00 N ATOM 0 H HIS A 29 -4.943 -27.961 5.721 1.00 0.00 H new ATOM 0 HA HIS A 29 -5.491 -27.172 8.524 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -6.470 -29.247 8.817 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -7.048 -28.697 7.257 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -4.399 -31.310 8.626 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.501 -32.408 4.686 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -4.149 -33.073 6.797 1.00 0.00 H new ATOM 433 N LYS A 30 -2.724 -27.814 7.659 1.00 0.00 N ATOM 434 CA LYS A 30 -1.357 -28.161 8.006 1.00 0.00 C ATOM 435 C LYS A 30 -0.819 -27.146 9.018 1.00 0.00 C ATOM 436 O LYS A 30 -1.426 -26.099 9.234 1.00 0.00 O ATOM 437 CB LYS A 30 -0.499 -28.286 6.746 1.00 0.00 C ATOM 438 CG LYS A 30 -0.121 -29.745 6.482 1.00 0.00 C ATOM 439 CD LYS A 30 1.047 -29.840 5.499 1.00 0.00 C ATOM 440 CE LYS A 30 1.691 -31.227 5.545 1.00 0.00 C ATOM 441 NZ LYS A 30 3.156 -31.114 5.723 1.00 0.00 N ATOM 0 H LYS A 30 -2.812 -27.122 6.915 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.323 -29.139 8.485 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.043 -27.887 5.890 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.405 -27.687 6.856 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.148 -30.230 7.420 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.982 -30.281 6.082 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.695 -29.632 4.489 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.792 -29.081 5.739 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.263 -31.806 6.363 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.471 -31.767 4.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.610 -32.004 5.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.518 -30.336 5.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.371 -30.923 6.722 1.00 0.00 H new ATOM 455 N PRO A 31 0.344 -27.502 9.626 1.00 0.00 N ATOM 456 CA PRO A 31 0.970 -26.635 10.609 1.00 0.00 C ATOM 457 C PRO A 31 1.648 -25.441 9.935 1.00 0.00 C ATOM 458 O PRO A 31 1.128 -24.327 9.969 1.00 0.00 O ATOM 459 CB PRO A 31 1.947 -27.529 11.357 1.00 0.00 C ATOM 460 CG PRO A 31 2.170 -28.739 10.465 1.00 0.00 C ATOM 461 CD PRO A 31 1.091 -28.735 9.395 1.00 0.00 C ATOM 0 HA PRO A 31 0.250 -26.191 11.297 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.885 -27.008 11.550 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.543 -27.826 12.325 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.159 -28.700 10.009 1.00 0.00 H new ATOM 0 HG3 PRO A 31 2.124 -29.658 11.050 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.525 -28.754 8.395 1.00 0.00 H new ATOM 0 HD3 PRO A 31 0.447 -29.610 9.479 1.00 0.00 H new ATOM 469 N GLY A 32 2.799 -25.714 9.338 1.00 0.00 N ATOM 470 CA GLY A 32 3.553 -24.676 8.656 1.00 0.00 C ATOM 471 C GLY A 32 3.021 -24.451 7.240 1.00 0.00 C ATOM 472 O GLY A 32 3.791 -24.406 6.283 1.00 0.00 O ATOM 0 H GLY A 32 3.228 -26.639 9.313 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.493 -23.747 9.222 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.606 -24.956 8.612 1.00 0.00 H new ATOM 476 N PHE A 33 1.706 -24.315 7.151 1.00 0.00 N ATOM 477 CA PHE A 33 1.061 -24.096 5.868 1.00 0.00 C ATOM 478 C PHE A 33 1.744 -22.965 5.097 1.00 0.00 C ATOM 479 O PHE A 33 1.994 -23.088 3.899 1.00 0.00 O ATOM 480 CB PHE A 33 -0.388 -23.697 6.158 1.00 0.00 C ATOM 481 CG PHE A 33 -1.187 -23.307 4.913 1.00 0.00 C ATOM 482 CD1 PHE A 33 -1.339 -24.197 3.896 1.00 0.00 C ATOM 483 CD2 PHE A 33 -1.745 -22.070 4.823 1.00 0.00 C ATOM 484 CE1 PHE A 33 -2.081 -23.835 2.740 1.00 0.00 C ATOM 485 CE2 PHE A 33 -2.486 -21.708 3.667 1.00 0.00 C ATOM 486 CZ PHE A 33 -2.639 -22.598 2.650 1.00 0.00 C ATOM 0 H PHE A 33 1.070 -24.352 7.947 1.00 0.00 H new ATOM 0 HA PHE A 33 1.121 -25.000 5.262 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.890 -24.527 6.654 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.391 -22.860 6.856 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.896 -25.179 3.967 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.625 -21.363 5.631 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.202 -24.542 1.933 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.928 -20.725 3.595 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.203 -22.323 1.771 1.00 0.00 H new ATOM 496 N TRP A 34 2.026 -21.888 5.816 1.00 0.00 N ATOM 497 CA TRP A 34 2.676 -20.736 5.214 1.00 0.00 C ATOM 498 C TRP A 34 4.029 -21.190 4.664 1.00 0.00 C ATOM 499 O TRP A 34 4.363 -20.907 3.515 1.00 0.00 O ATOM 500 CB TRP A 34 2.794 -19.587 6.218 1.00 0.00 C ATOM 501 CG TRP A 34 1.463 -18.904 6.540 1.00 0.00 C ATOM 502 CD1 TRP A 34 0.919 -18.685 7.745 1.00 0.00 C ATOM 503 CD2 TRP A 34 0.525 -18.357 5.590 1.00 0.00 C ATOM 504 NE1 TRP A 34 -0.296 -18.039 7.642 1.00 0.00 N ATOM 505 CE2 TRP A 34 -0.543 -17.833 6.290 1.00 0.00 C ATOM 506 CE3 TRP A 34 0.577 -18.307 4.186 1.00 0.00 C ATOM 507 CZ2 TRP A 34 -1.640 -17.221 5.670 1.00 0.00 C ATOM 508 CZ3 TRP A 34 -0.527 -17.692 3.582 1.00 0.00 C ATOM 509 CH2 TRP A 34 -1.610 -17.160 4.272 1.00 0.00 C ATOM 0 H TRP A 34 1.816 -21.789 6.809 1.00 0.00 H new ATOM 0 HA TRP A 34 2.080 -20.343 4.390 1.00 0.00 H new ATOM 0 HB2 TRP A 34 3.228 -19.969 7.142 1.00 0.00 H new ATOM 0 HB3 TRP A 34 3.487 -18.843 5.824 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.374 -18.977 8.680 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -0.901 -17.764 8.415 1.00 0.00 H new ATOM 0 HE3 TRP A 34 1.402 -18.711 3.618 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -2.464 -16.818 6.240 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.538 -17.627 2.504 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.425 -16.701 3.732 1.00 0.00 H new ATOM 520 N SER A 35 4.773 -21.887 5.511 1.00 0.00 N ATOM 521 CA SER A 35 6.083 -22.383 5.124 1.00 0.00 C ATOM 522 C SER A 35 5.974 -23.193 3.830 1.00 0.00 C ATOM 523 O SER A 35 6.873 -23.153 2.992 1.00 0.00 O ATOM 524 CB SER A 35 6.698 -23.237 6.234 1.00 0.00 C ATOM 525 OG SER A 35 6.440 -24.626 6.045 1.00 0.00 O ATOM 0 H SER A 35 4.493 -22.120 6.464 1.00 0.00 H new ATOM 0 HA SER A 35 6.737 -21.527 4.956 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.775 -23.069 6.266 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.298 -22.922 7.198 1.00 0.00 H new ATOM 0 HG SER A 35 5.524 -24.830 6.329 1.00 0.00 H new ATOM 531 N GLU A 36 4.866 -23.909 3.709 1.00 0.00 N ATOM 532 CA GLU A 36 4.628 -24.726 2.531 1.00 0.00 C ATOM 533 C GLU A 36 4.356 -23.839 1.315 1.00 0.00 C ATOM 534 O GLU A 36 5.126 -23.841 0.356 1.00 0.00 O ATOM 535 CB GLU A 36 3.475 -25.704 2.766 1.00 0.00 C ATOM 536 CG GLU A 36 3.820 -26.704 3.871 1.00 0.00 C ATOM 537 CD GLU A 36 2.862 -27.897 3.849 1.00 0.00 C ATOM 538 OE1 GLU A 36 1.648 -27.647 3.684 1.00 0.00 O ATOM 539 OE2 GLU A 36 3.364 -29.031 4.000 1.00 0.00 O ATOM 0 H GLU A 36 4.123 -23.940 4.407 1.00 0.00 H new ATOM 0 HA GLU A 36 5.525 -25.313 2.333 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.575 -25.152 3.038 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.254 -26.239 1.843 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.845 -27.053 3.743 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.770 -26.211 4.842 1.00 0.00 H new ATOM 546 N VAL A 37 3.258 -23.101 1.394 1.00 0.00 N ATOM 547 CA VAL A 37 2.875 -22.211 0.312 1.00 0.00 C ATOM 548 C VAL A 37 4.046 -21.283 -0.018 1.00 0.00 C ATOM 549 O VAL A 37 4.143 -20.773 -1.134 1.00 0.00 O ATOM 550 CB VAL A 37 1.599 -21.454 0.684 1.00 0.00 C ATOM 551 CG1 VAL A 37 0.572 -22.392 1.322 1.00 0.00 C ATOM 552 CG2 VAL A 37 1.910 -20.273 1.605 1.00 0.00 C ATOM 0 H VAL A 37 2.622 -23.102 2.191 1.00 0.00 H new ATOM 0 HA VAL A 37 2.648 -22.781 -0.589 1.00 0.00 H new ATOM 0 HB VAL A 37 1.166 -21.057 -0.234 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.326 -21.829 1.577 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.316 -23.184 0.618 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.993 -22.832 2.226 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.985 -19.752 1.854 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.378 -20.638 2.519 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.588 -19.586 1.099 1.00 0.00 H new ATOM 562 N ALA A 38 4.905 -21.091 0.972 1.00 0.00 N ATOM 563 CA ALA A 38 6.065 -20.233 0.801 1.00 0.00 C ATOM 564 C ALA A 38 7.112 -20.961 -0.044 1.00 0.00 C ATOM 565 O ALA A 38 7.969 -20.328 -0.658 1.00 0.00 O ATOM 566 CB ALA A 38 6.605 -19.824 2.173 1.00 0.00 C ATOM 0 H ALA A 38 4.821 -21.515 1.896 1.00 0.00 H new ATOM 0 HA ALA A 38 5.792 -19.319 0.273 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.475 -19.180 2.044 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.833 -19.285 2.722 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.892 -20.715 2.731 1.00 0.00 H new ATOM 572 N ALA A 39 7.008 -22.282 -0.049 1.00 0.00 N ATOM 573 CA ALA A 39 7.936 -23.103 -0.808 1.00 0.00 C ATOM 574 C ALA A 39 7.811 -22.764 -2.295 1.00 0.00 C ATOM 575 O ALA A 39 8.797 -22.410 -2.940 1.00 0.00 O ATOM 576 CB ALA A 39 7.661 -24.581 -0.523 1.00 0.00 C ATOM 0 H ALA A 39 6.295 -22.804 0.461 1.00 0.00 H new ATOM 0 HA ALA A 39 8.964 -22.898 -0.508 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.357 -25.197 -1.092 1.00 0.00 H new ATOM 0 HB2 ALA A 39 7.790 -24.776 0.541 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.639 -24.824 -0.815 1.00 0.00 H new ATOM 582 N ALA A 40 6.590 -22.883 -2.796 1.00 0.00 N ATOM 583 CA ALA A 40 6.323 -22.593 -4.194 1.00 0.00 C ATOM 584 C ALA A 40 6.328 -21.078 -4.407 1.00 0.00 C ATOM 585 O ALA A 40 6.602 -20.603 -5.508 1.00 0.00 O ATOM 586 CB ALA A 40 4.997 -23.236 -4.605 1.00 0.00 C ATOM 0 H ALA A 40 5.775 -23.176 -2.258 1.00 0.00 H new ATOM 0 HA ALA A 40 7.101 -23.017 -4.829 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.797 -23.018 -5.654 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.057 -24.315 -4.463 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.192 -22.833 -3.991 1.00 0.00 H new ATOM 592 N VAL A 41 6.021 -20.362 -3.335 1.00 0.00 N ATOM 593 CA VAL A 41 5.986 -18.910 -3.390 1.00 0.00 C ATOM 594 C VAL A 41 7.348 -18.355 -2.968 1.00 0.00 C ATOM 595 O VAL A 41 7.499 -17.149 -2.781 1.00 0.00 O ATOM 596 CB VAL A 41 4.833 -18.382 -2.535 1.00 0.00 C ATOM 597 CG1 VAL A 41 4.841 -16.852 -2.489 1.00 0.00 C ATOM 598 CG2 VAL A 41 3.489 -18.908 -3.041 1.00 0.00 C ATOM 0 H VAL A 41 5.794 -20.760 -2.424 1.00 0.00 H new ATOM 0 HA VAL A 41 5.799 -18.570 -4.409 1.00 0.00 H new ATOM 0 HB VAL A 41 4.975 -18.749 -1.518 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.011 -16.502 -1.875 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.781 -16.506 -2.060 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.736 -16.457 -3.500 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.687 -18.517 -2.415 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.336 -18.585 -4.071 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.485 -19.997 -2.998 1.00 0.00 H new ATOM 608 N GLY A 42 8.304 -19.262 -2.829 1.00 0.00 N ATOM 609 CA GLY A 42 9.648 -18.878 -2.432 1.00 0.00 C ATOM 610 C GLY A 42 9.912 -17.404 -2.745 1.00 0.00 C ATOM 611 O GLY A 42 10.502 -16.690 -1.936 1.00 0.00 O ATOM 0 H GLY A 42 8.174 -20.262 -2.984 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.781 -19.056 -1.365 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.376 -19.500 -2.952 1.00 0.00 H new ATOM 615 N SER A 43 9.462 -16.993 -3.922 1.00 0.00 N ATOM 616 CA SER A 43 9.643 -15.617 -4.352 1.00 0.00 C ATOM 617 C SER A 43 9.446 -14.668 -3.168 1.00 0.00 C ATOM 618 O SER A 43 10.028 -13.585 -3.132 1.00 0.00 O ATOM 619 CB SER A 43 8.675 -15.262 -5.483 1.00 0.00 C ATOM 620 OG SER A 43 9.332 -14.595 -6.557 1.00 0.00 O ATOM 0 H SER A 43 8.973 -17.588 -4.590 1.00 0.00 H new ATOM 0 HA SER A 43 10.659 -15.508 -4.731 1.00 0.00 H new ATOM 0 HB2 SER A 43 8.203 -16.171 -5.855 1.00 0.00 H new ATOM 0 HB3 SER A 43 7.880 -14.626 -5.094 1.00 0.00 H new ATOM 0 HG SER A 43 8.677 -14.366 -7.249 1.00 0.00 H new ATOM 626 N ARG A 44 8.624 -15.109 -2.227 1.00 0.00 N ATOM 627 CA ARG A 44 8.344 -14.313 -1.044 1.00 0.00 C ATOM 628 C ARG A 44 8.484 -15.168 0.217 1.00 0.00 C ATOM 629 O ARG A 44 8.855 -16.338 0.140 1.00 0.00 O ATOM 630 CB ARG A 44 6.933 -13.724 -1.099 1.00 0.00 C ATOM 631 CG ARG A 44 6.689 -13.007 -2.428 1.00 0.00 C ATOM 632 CD ARG A 44 6.680 -11.489 -2.239 1.00 0.00 C ATOM 633 NE ARG A 44 6.290 -10.824 -3.502 1.00 0.00 N ATOM 634 CZ ARG A 44 6.488 -9.523 -3.759 1.00 0.00 C ATOM 635 NH1 ARG A 44 7.072 -8.741 -2.841 1.00 0.00 N ATOM 636 NH2 ARG A 44 6.103 -9.006 -4.933 1.00 0.00 N ATOM 0 H ARG A 44 8.143 -16.008 -2.260 1.00 0.00 H new ATOM 0 HA ARG A 44 9.066 -13.497 -1.015 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.198 -14.519 -0.970 1.00 0.00 H new ATOM 0 HB3 ARG A 44 6.794 -13.025 -0.274 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.465 -13.283 -3.142 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.737 -13.330 -2.850 1.00 0.00 H new ATOM 0 HD2 ARG A 44 5.984 -11.217 -1.445 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.667 -11.147 -1.928 1.00 0.00 H new ATOM 0 HE ARG A 44 5.842 -11.391 -4.222 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.366 -9.135 -1.947 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.223 -7.751 -3.036 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.659 -9.602 -5.632 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.254 -8.016 -5.128 1.00 0.00 H new ATOM 650 N SER A 45 8.178 -14.551 1.349 1.00 0.00 N ATOM 651 CA SER A 45 8.265 -15.241 2.624 1.00 0.00 C ATOM 652 C SER A 45 6.897 -15.808 3.007 1.00 0.00 C ATOM 653 O SER A 45 5.875 -15.398 2.458 1.00 0.00 O ATOM 654 CB SER A 45 8.778 -14.306 3.722 1.00 0.00 C ATOM 655 OG SER A 45 9.276 -13.081 3.191 1.00 0.00 O ATOM 0 H SER A 45 7.870 -13.581 1.409 1.00 0.00 H new ATOM 0 HA SER A 45 8.975 -16.061 2.521 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.972 -14.095 4.425 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.568 -14.805 4.283 1.00 0.00 H new ATOM 0 HG SER A 45 9.592 -12.512 3.923 1.00 0.00 H new ATOM 661 N PRO A 46 6.922 -16.768 3.970 1.00 0.00 N ATOM 662 CA PRO A 46 5.696 -17.396 4.432 1.00 0.00 C ATOM 663 C PRO A 46 4.906 -16.454 5.343 1.00 0.00 C ATOM 664 O PRO A 46 3.688 -16.575 5.460 1.00 0.00 O ATOM 665 CB PRO A 46 6.145 -18.666 5.137 1.00 0.00 C ATOM 666 CG PRO A 46 7.620 -18.468 5.450 1.00 0.00 C ATOM 667 CD PRO A 46 8.113 -17.279 4.642 1.00 0.00 C ATOM 0 HA PRO A 46 5.011 -17.630 3.617 1.00 0.00 H new ATOM 0 HB2 PRO A 46 5.571 -18.831 6.049 1.00 0.00 H new ATOM 0 HB3 PRO A 46 5.994 -19.539 4.503 1.00 0.00 H new ATOM 0 HG2 PRO A 46 7.763 -18.291 6.516 1.00 0.00 H new ATOM 0 HG3 PRO A 46 8.187 -19.363 5.196 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.560 -16.521 5.285 1.00 0.00 H new ATOM 0 HD3 PRO A 46 8.876 -17.578 3.923 1.00 0.00 H new ATOM 675 N GLU A 47 5.633 -15.537 5.964 1.00 0.00 N ATOM 676 CA GLU A 47 5.016 -14.574 6.861 1.00 0.00 C ATOM 677 C GLU A 47 4.275 -13.502 6.059 1.00 0.00 C ATOM 678 O GLU A 47 3.379 -12.840 6.581 1.00 0.00 O ATOM 679 CB GLU A 47 6.056 -13.944 7.789 1.00 0.00 C ATOM 680 CG GLU A 47 6.506 -14.937 8.862 1.00 0.00 C ATOM 681 CD GLU A 47 6.943 -14.209 10.135 1.00 0.00 C ATOM 682 OE1 GLU A 47 7.874 -13.383 10.024 1.00 0.00 O ATOM 683 OE2 GLU A 47 6.335 -14.495 11.189 1.00 0.00 O ATOM 0 H GLU A 47 6.643 -15.440 5.864 1.00 0.00 H new ATOM 0 HA GLU A 47 4.292 -15.099 7.485 1.00 0.00 H new ATOM 0 HB2 GLU A 47 6.918 -13.617 7.207 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.636 -13.057 8.263 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.691 -15.623 9.093 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.331 -15.539 8.482 1.00 0.00 H new ATOM 690 N GLU A 48 4.677 -13.363 4.805 1.00 0.00 N ATOM 691 CA GLU A 48 4.062 -12.382 3.926 1.00 0.00 C ATOM 692 C GLU A 48 2.820 -12.973 3.257 1.00 0.00 C ATOM 693 O GLU A 48 1.838 -12.268 3.030 1.00 0.00 O ATOM 694 CB GLU A 48 5.061 -11.879 2.882 1.00 0.00 C ATOM 695 CG GLU A 48 6.312 -11.306 3.551 1.00 0.00 C ATOM 696 CD GLU A 48 7.495 -11.295 2.581 1.00 0.00 C ATOM 697 OE1 GLU A 48 7.415 -12.038 1.579 1.00 0.00 O ATOM 698 OE2 GLU A 48 8.454 -10.544 2.864 1.00 0.00 O ATOM 0 H GLU A 48 5.421 -13.913 4.376 1.00 0.00 H new ATOM 0 HA GLU A 48 3.754 -11.527 4.527 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.342 -12.697 2.218 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.592 -11.114 2.264 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.112 -10.292 3.898 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.563 -11.900 4.430 1.00 0.00 H new ATOM 705 N CYS A 49 2.903 -14.262 2.960 1.00 0.00 N ATOM 706 CA CYS A 49 1.798 -14.956 2.322 1.00 0.00 C ATOM 707 C CYS A 49 0.538 -14.726 3.159 1.00 0.00 C ATOM 708 O CYS A 49 -0.571 -14.715 2.628 1.00 0.00 O ATOM 709 CB CYS A 49 2.097 -16.445 2.136 1.00 0.00 C ATOM 710 SG CYS A 49 3.445 -16.665 0.918 1.00 0.00 S ATOM 0 H CYS A 49 3.719 -14.844 3.150 1.00 0.00 H new ATOM 0 HA CYS A 49 1.644 -14.556 1.320 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.381 -16.889 3.090 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.201 -16.965 1.797 1.00 0.00 H new ATOM 0 HG CYS A 49 4.546 -16.164 1.394 1.00 0.00 H new ATOM 716 N GLN A 50 0.752 -14.550 4.455 1.00 0.00 N ATOM 717 CA GLN A 50 -0.352 -14.321 5.371 1.00 0.00 C ATOM 718 C GLN A 50 -0.864 -12.886 5.238 1.00 0.00 C ATOM 719 O GLN A 50 -2.048 -12.666 4.986 1.00 0.00 O ATOM 720 CB GLN A 50 0.060 -14.625 6.813 1.00 0.00 C ATOM 721 CG GLN A 50 -1.057 -14.256 7.792 1.00 0.00 C ATOM 722 CD GLN A 50 -0.552 -13.282 8.858 1.00 0.00 C ATOM 723 OE1 GLN A 50 -0.175 -13.661 9.954 1.00 0.00 O ATOM 724 NE2 GLN A 50 -0.565 -12.008 8.476 1.00 0.00 N ATOM 0 H GLN A 50 1.674 -14.561 4.892 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.163 -15.001 5.108 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.299 -15.684 6.911 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.964 -14.070 7.061 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.888 -13.807 7.248 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.439 -15.158 8.270 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -0.893 -11.759 7.543 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.246 -11.280 9.116 1.00 0.00 H new ATOM 733 N ARG A 51 0.053 -11.946 5.415 1.00 0.00 N ATOM 734 CA ARG A 51 -0.291 -10.537 5.318 1.00 0.00 C ATOM 735 C ARG A 51 -1.026 -10.259 4.005 1.00 0.00 C ATOM 736 O ARG A 51 -2.045 -9.571 3.993 1.00 0.00 O ATOM 737 CB ARG A 51 0.960 -9.659 5.390 1.00 0.00 C ATOM 738 CG ARG A 51 1.025 -8.907 6.721 1.00 0.00 C ATOM 739 CD ARG A 51 2.416 -9.023 7.349 1.00 0.00 C ATOM 740 NE ARG A 51 2.455 -8.285 8.631 1.00 0.00 N ATOM 741 CZ ARG A 51 2.081 -8.804 9.808 1.00 0.00 C ATOM 742 NH1 ARG A 51 1.636 -10.066 9.873 1.00 0.00 N ATOM 743 NH2 ARG A 51 2.151 -8.060 10.921 1.00 0.00 N ATOM 0 H ARG A 51 1.034 -12.132 5.625 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.940 -10.295 6.160 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.850 -10.277 5.274 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.957 -8.946 4.565 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.780 -7.857 6.562 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.278 -9.308 7.406 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.663 -10.072 7.516 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.167 -8.624 6.667 1.00 0.00 H new ATOM 0 HE ARG A 51 2.787 -7.321 8.618 1.00 0.00 H new ATOM 0 HH11 ARG A 51 1.582 -10.632 9.026 1.00 0.00 H new ATOM 0 HH12 ARG A 51 1.351 -10.461 10.769 1.00 0.00 H new ATOM 0 HH21 ARG A 51 2.489 -7.099 10.872 1.00 0.00 H new ATOM 0 HH22 ARG A 51 1.866 -8.455 11.817 1.00 0.00 H new ATOM 757 N LYS A 52 -0.479 -10.809 2.930 1.00 0.00 N ATOM 758 CA LYS A 52 -1.070 -10.629 1.615 1.00 0.00 C ATOM 759 C LYS A 52 -2.502 -11.169 1.625 1.00 0.00 C ATOM 760 O LYS A 52 -3.454 -10.417 1.424 1.00 0.00 O ATOM 761 CB LYS A 52 -0.183 -11.258 0.539 1.00 0.00 C ATOM 762 CG LYS A 52 -0.936 -11.385 -0.787 1.00 0.00 C ATOM 763 CD LYS A 52 -1.256 -10.006 -1.370 1.00 0.00 C ATOM 764 CE LYS A 52 -0.383 -9.711 -2.591 1.00 0.00 C ATOM 765 NZ LYS A 52 -1.207 -9.183 -3.701 1.00 0.00 N ATOM 0 H LYS A 52 0.367 -11.379 2.943 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.131 -9.569 1.366 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.710 -10.649 0.397 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.151 -12.242 0.867 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.336 -11.954 -1.497 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.860 -11.942 -0.633 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.308 -9.961 -1.651 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.096 -9.240 -0.611 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.389 -8.988 -2.327 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.127 -10.620 -2.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.915 -9.630 -4.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.209 -9.394 -3.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.077 -8.153 -3.771 1.00 0.00 H new