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= -8.16! C(o=-8.2!,f=-25!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.128 X(o=-0.13,f=-0.35) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HE2:sc= -0.573 X(o=-0.57,f=-0.77) 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= -1.26 X(o=-1.3,f=-1.4) USER MOD Single : A 30 LYS NZ :NH3+ -166:sc= 0.909 (180deg=0.745) USER MOD Single : A 35 SER OG : rot -63:sc= 1.25 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.887 USER MOD Single : A 49 CYS SG : rot 63:sc= 0.526 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 52 LYS NZ :NH3+ -163:sc=-0.00386 (180deg=-0.339) USER MOD ----------------------------------------------------------------- ATOM 115 N TRP A 11 2.111 -7.935 -4.865 1.00 0.00 N ATOM 116 CA TRP A 11 2.786 -9.069 -5.473 1.00 0.00 C ATOM 117 C TRP A 11 2.393 -9.115 -6.951 1.00 0.00 C ATOM 118 O TRP A 11 1.611 -8.287 -7.416 1.00 0.00 O ATOM 119 CB TRP A 11 2.460 -10.365 -4.727 1.00 0.00 C ATOM 120 CG TRP A 11 2.893 -10.363 -3.260 1.00 0.00 C ATOM 121 CD1 TRP A 11 3.262 -9.316 -2.509 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.987 -11.511 -2.390 1.00 0.00 C ATOM 123 NE1 TRP A 11 3.586 -9.704 -1.225 1.00 0.00 N ATOM 124 CE2 TRP A 11 3.413 -11.081 -1.150 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.720 -12.868 -2.643 1.00 0.00 C ATOM 126 CZ2 TRP A 11 3.611 -11.944 -0.065 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.923 -13.718 -1.548 1.00 0.00 C ATOM 128 CH2 TRP A 11 3.351 -13.300 -0.294 1.00 0.00 C ATOM 0 HA TRP A 11 3.868 -8.957 -5.403 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.386 -10.541 -4.778 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.944 -11.198 -5.237 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.301 -8.297 -2.864 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.896 -9.092 -0.470 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.385 -13.227 -3.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.946 -11.583 0.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.734 -14.772 -1.688 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.483 -14.019 0.501 1.00 0.00 H new ATOM 139 N ASN A 12 2.953 -10.092 -7.649 1.00 0.00 N ATOM 140 CA ASN A 12 2.671 -10.257 -9.065 1.00 0.00 C ATOM 141 C ASN A 12 1.951 -11.589 -9.285 1.00 0.00 C ATOM 142 O ASN A 12 2.076 -12.508 -8.476 1.00 0.00 O ATOM 143 CB ASN A 12 3.963 -10.277 -9.885 1.00 0.00 C ATOM 144 CG ASN A 12 4.744 -11.571 -9.647 1.00 0.00 C ATOM 145 OD1 ASN A 12 4.532 -12.286 -8.681 1.00 0.00 O ATOM 146 ND2 ASN A 12 5.658 -11.830 -10.578 1.00 0.00 N ATOM 0 H ASN A 12 3.601 -10.777 -7.260 1.00 0.00 H new ATOM 0 HA ASN A 12 2.053 -9.419 -9.386 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.727 -10.180 -10.945 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.581 -9.420 -9.617 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.233 -12.670 -10.509 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.784 -11.189 -11.361 1.00 0.00 H new ATOM 153 N GLU A 13 1.214 -11.652 -10.384 1.00 0.00 N ATOM 154 CA GLU A 13 0.474 -12.856 -10.721 1.00 0.00 C ATOM 155 C GLU A 13 1.286 -14.099 -10.350 1.00 0.00 C ATOM 156 O GLU A 13 0.804 -14.965 -9.621 1.00 0.00 O ATOM 157 CB GLU A 13 0.095 -12.870 -12.203 1.00 0.00 C ATOM 158 CG GLU A 13 -1.424 -12.912 -12.380 1.00 0.00 C ATOM 159 CD GLU A 13 -1.963 -11.549 -12.818 1.00 0.00 C ATOM 160 OE1 GLU A 13 -2.192 -10.713 -11.917 1.00 0.00 O ATOM 161 OE2 GLU A 13 -2.133 -11.373 -14.044 1.00 0.00 O ATOM 0 H GLU A 13 1.113 -10.888 -11.053 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.451 -12.865 -10.144 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.497 -11.984 -12.693 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.545 -13.735 -12.689 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.686 -13.666 -13.122 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.895 -13.209 -11.443 1.00 0.00 H new ATOM 168 N LYS A 14 2.503 -14.148 -10.870 1.00 0.00 N ATOM 169 CA LYS A 14 3.387 -15.270 -10.603 1.00 0.00 C ATOM 170 C LYS A 14 3.365 -15.586 -9.106 1.00 0.00 C ATOM 171 O LYS A 14 3.184 -16.737 -8.714 1.00 0.00 O ATOM 172 CB LYS A 14 4.787 -14.993 -11.153 1.00 0.00 C ATOM 173 CG LYS A 14 4.988 -15.671 -12.510 1.00 0.00 C ATOM 174 CD LYS A 14 6.445 -16.101 -12.697 1.00 0.00 C ATOM 175 CE LYS A 14 7.245 -15.019 -13.426 1.00 0.00 C ATOM 176 NZ LYS A 14 8.631 -14.965 -12.910 1.00 0.00 N ATOM 0 H LYS A 14 2.898 -13.428 -11.475 1.00 0.00 H new ATOM 0 HA LYS A 14 3.037 -16.162 -11.123 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.936 -13.918 -11.254 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.536 -15.353 -10.448 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.336 -16.541 -12.586 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.702 -14.987 -13.309 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.897 -16.300 -11.725 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.484 -17.031 -13.264 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.257 -15.226 -14.496 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.763 -14.050 -13.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.161 -14.226 -13.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.615 -14.746 -11.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.093 -15.885 -13.059 1.00 0.00 H new ATOM 190 N GLU A 15 3.553 -14.543 -8.311 1.00 0.00 N ATOM 191 CA GLU A 15 3.558 -14.694 -6.866 1.00 0.00 C ATOM 192 C GLU A 15 2.170 -15.107 -6.371 1.00 0.00 C ATOM 193 O GLU A 15 2.046 -15.987 -5.521 1.00 0.00 O ATOM 194 CB GLU A 15 4.024 -13.408 -6.181 1.00 0.00 C ATOM 195 CG GLU A 15 5.509 -13.153 -6.447 1.00 0.00 C ATOM 196 CD GLU A 15 5.809 -11.653 -6.489 1.00 0.00 C ATOM 197 OE1 GLU A 15 4.858 -10.877 -6.248 1.00 0.00 O ATOM 198 OE2 GLU A 15 6.981 -11.316 -6.762 1.00 0.00 O ATOM 0 H GLU A 15 3.703 -13.589 -8.640 1.00 0.00 H new ATOM 0 HA GLU A 15 4.265 -15.482 -6.605 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.436 -12.565 -6.543 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.850 -13.480 -5.107 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.108 -13.626 -5.669 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.797 -13.612 -7.393 1.00 0.00 H new ATOM 205 N LEU A 16 1.160 -14.452 -6.926 1.00 0.00 N ATOM 206 CA LEU A 16 -0.214 -14.740 -6.552 1.00 0.00 C ATOM 207 C LEU A 16 -0.533 -16.199 -6.882 1.00 0.00 C ATOM 208 O LEU A 16 -0.738 -17.013 -5.983 1.00 0.00 O ATOM 209 CB LEU A 16 -1.168 -13.738 -7.205 1.00 0.00 C ATOM 210 CG LEU A 16 -1.273 -12.371 -6.527 1.00 0.00 C ATOM 211 CD1 LEU A 16 -1.611 -12.520 -5.042 1.00 0.00 C ATOM 212 CD2 LEU A 16 0.000 -11.551 -6.746 1.00 0.00 C ATOM 0 H LEU A 16 1.266 -13.723 -7.632 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.350 -14.620 -5.477 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.852 -13.586 -8.237 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.163 -14.182 -7.238 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.093 -11.822 -6.990 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.680 -11.533 -4.584 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.565 -13.037 -4.936 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.829 -13.096 -4.547 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.101 -10.584 -6.254 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.853 -12.084 -6.326 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.156 -11.400 -7.814 1.00 0.00 H new ATOM 224 N GLN A 17 -0.566 -16.486 -8.175 1.00 0.00 N ATOM 225 CA GLN A 17 -0.857 -17.833 -8.636 1.00 0.00 C ATOM 226 C GLN A 17 -0.148 -18.861 -7.752 1.00 0.00 C ATOM 227 O GLN A 17 -0.702 -19.918 -7.456 1.00 0.00 O ATOM 228 CB GLN A 17 -0.463 -18.008 -10.104 1.00 0.00 C ATOM 229 CG GLN A 17 1.059 -18.000 -10.268 1.00 0.00 C ATOM 230 CD GLN A 17 1.457 -18.347 -11.704 1.00 0.00 C ATOM 231 OE1 GLN A 17 0.794 -17.988 -12.663 1.00 0.00 O ATOM 232 NE2 GLN A 17 2.575 -19.062 -11.798 1.00 0.00 N ATOM 0 H GLN A 17 -0.396 -15.808 -8.918 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.932 -17.997 -8.561 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.868 -18.946 -10.484 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.901 -17.207 -10.700 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.452 -17.018 -10.005 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.506 -18.717 -9.579 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.082 -19.329 -10.954 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.925 -19.343 -12.714 1.00 0.00 H new ATOM 241 N LYS A 18 1.068 -18.514 -7.355 1.00 0.00 N ATOM 242 CA LYS A 18 1.858 -19.394 -6.510 1.00 0.00 C ATOM 243 C LYS A 18 1.201 -19.497 -5.132 1.00 0.00 C ATOM 244 O LYS A 18 1.027 -20.594 -4.604 1.00 0.00 O ATOM 245 CB LYS A 18 3.314 -18.926 -6.464 1.00 0.00 C ATOM 246 CG LYS A 18 4.075 -19.376 -7.712 1.00 0.00 C ATOM 247 CD LYS A 18 5.573 -19.098 -7.572 1.00 0.00 C ATOM 248 CE LYS A 18 6.065 -18.171 -8.685 1.00 0.00 C ATOM 249 NZ LYS A 18 6.772 -18.945 -9.730 1.00 0.00 N ATOM 0 H LYS A 18 1.525 -17.636 -7.603 1.00 0.00 H new ATOM 0 HA LYS A 18 1.883 -20.401 -6.927 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.348 -17.839 -6.385 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.800 -19.325 -5.574 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.913 -20.441 -7.876 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.685 -18.856 -8.587 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.773 -18.645 -6.601 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.125 -20.037 -7.605 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.220 -17.642 -9.125 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.732 -17.416 -8.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.099 -18.300 -10.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.590 -19.430 -9.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.124 -19.649 -10.139 1.00 0.00 H new ATOM 263 N LEU A 19 0.854 -18.339 -4.589 1.00 0.00 N ATOM 264 CA LEU A 19 0.220 -18.286 -3.283 1.00 0.00 C ATOM 265 C LEU A 19 -1.092 -19.071 -3.325 1.00 0.00 C ATOM 266 O LEU A 19 -1.304 -19.977 -2.520 1.00 0.00 O ATOM 267 CB LEU A 19 0.054 -16.835 -2.827 1.00 0.00 C ATOM 268 CG LEU A 19 -0.845 -16.613 -1.609 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.159 -17.089 -0.327 1.00 0.00 C ATOM 270 CD2 LEU A 19 -1.288 -15.151 -1.514 1.00 0.00 C ATOM 0 H LEU A 19 1.000 -17.431 -5.030 1.00 0.00 H new ATOM 0 HA LEU A 19 0.852 -18.762 -2.533 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.041 -16.430 -2.604 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.347 -16.257 -3.660 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.745 -17.215 -1.734 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.819 -16.920 0.523 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.064 -18.153 -0.407 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.768 -16.534 -0.183 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.926 -15.020 -0.640 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.411 -14.510 -1.422 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.843 -14.880 -2.412 1.00 0.00 H new ATOM 282 N HIS A 20 -1.939 -18.695 -4.272 1.00 0.00 N ATOM 283 CA HIS A 20 -3.225 -19.353 -4.430 1.00 0.00 C ATOM 284 C HIS A 20 -3.009 -20.835 -4.739 1.00 0.00 C ATOM 285 O HIS A 20 -3.533 -21.702 -4.041 1.00 0.00 O ATOM 286 CB HIS A 20 -4.072 -18.644 -5.489 1.00 0.00 C ATOM 287 CG HIS A 20 -4.404 -17.210 -5.150 1.00 0.00 C ATOM 288 ND1 HIS A 20 -5.704 -16.755 -5.008 1.00 0.00 N ATOM 289 CD2 HIS A 20 -3.594 -16.136 -4.927 1.00 0.00 C ATOM 290 CE1 HIS A 20 -5.665 -15.464 -4.713 1.00 0.00 C ATOM 291 NE2 HIS A 20 -4.356 -15.082 -4.664 1.00 0.00 N ATOM 0 H HIS A 20 -1.760 -17.943 -4.938 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.786 -19.290 -3.498 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.541 -18.668 -6.440 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -5.000 -19.198 -5.628 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -6.548 -17.318 -5.113 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.514 -16.142 -4.959 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.519 -14.826 -4.541 1.00 0.00 H new ATOM 299 N CYS A 21 -2.236 -21.082 -5.786 1.00 0.00 N ATOM 300 CA CYS A 21 -1.944 -22.445 -6.197 1.00 0.00 C ATOM 301 C CYS A 21 -1.568 -23.251 -4.952 1.00 0.00 C ATOM 302 O CYS A 21 -2.332 -24.107 -4.509 1.00 0.00 O ATOM 303 CB CYS A 21 -0.845 -22.492 -7.260 1.00 0.00 C ATOM 304 SG CYS A 21 -0.446 -24.230 -7.671 1.00 0.00 S ATOM 0 H CYS A 21 -1.803 -20.361 -6.363 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.827 -22.885 -6.661 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.171 -21.963 -8.156 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.047 -21.982 -6.896 1.00 0.00 H new ATOM 0 HG CYS A 21 0.487 -24.259 -8.576 1.00 0.00 H new ATOM 310 N ALA A 22 -0.391 -22.949 -4.423 1.00 0.00 N ATOM 311 CA ALA A 22 0.095 -23.635 -3.238 1.00 0.00 C ATOM 312 C ALA A 22 -1.026 -23.704 -2.198 1.00 0.00 C ATOM 313 O ALA A 22 -1.348 -24.781 -1.698 1.00 0.00 O ATOM 314 CB ALA A 22 1.339 -22.920 -2.707 1.00 0.00 C ATOM 0 H ALA A 22 0.240 -22.238 -4.793 1.00 0.00 H new ATOM 0 HA ALA A 22 0.385 -24.658 -3.479 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.703 -23.435 -1.818 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.115 -22.924 -3.472 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.086 -21.891 -2.452 1.00 0.00 H new ATOM 320 N PHE A 23 -1.589 -22.542 -1.904 1.00 0.00 N ATOM 321 CA PHE A 23 -2.667 -22.457 -0.933 1.00 0.00 C ATOM 322 C PHE A 23 -3.775 -23.462 -1.254 1.00 0.00 C ATOM 323 O PHE A 23 -4.447 -23.960 -0.352 1.00 0.00 O ATOM 324 CB PHE A 23 -3.238 -21.041 -1.021 1.00 0.00 C ATOM 325 CG PHE A 23 -4.617 -20.884 -0.377 1.00 0.00 C ATOM 326 CD1 PHE A 23 -5.740 -21.114 -1.110 1.00 0.00 C ATOM 327 CD2 PHE A 23 -4.721 -20.516 0.928 1.00 0.00 C ATOM 328 CE1 PHE A 23 -7.020 -20.970 -0.512 1.00 0.00 C ATOM 329 CE2 PHE A 23 -6.001 -20.371 1.525 1.00 0.00 C ATOM 330 CZ PHE A 23 -7.123 -20.601 0.793 1.00 0.00 C ATOM 0 H PHE A 23 -1.319 -21.651 -2.321 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.288 -22.681 0.064 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.544 -20.350 -0.542 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.303 -20.751 -2.070 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.658 -21.406 -2.147 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.830 -20.334 1.510 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.911 -21.153 -1.093 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.083 -20.078 2.561 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.096 -20.491 1.248 1.00 0.00 H new ATOM 340 N ALA A 24 -3.931 -23.730 -2.542 1.00 0.00 N ATOM 341 CA ALA A 24 -4.946 -24.667 -2.994 1.00 0.00 C ATOM 342 C ALA A 24 -4.374 -26.085 -2.966 1.00 0.00 C ATOM 343 O ALA A 24 -4.941 -26.975 -2.334 1.00 0.00 O ATOM 344 CB ALA A 24 -5.432 -24.261 -4.387 1.00 0.00 C ATOM 0 H ALA A 24 -3.372 -23.315 -3.287 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.810 -24.647 -2.329 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.193 -24.964 -4.726 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.857 -23.258 -4.346 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.593 -24.272 -5.083 1.00 0.00 H new ATOM 350 N SER A 25 -3.257 -26.252 -3.659 1.00 0.00 N ATOM 351 CA SER A 25 -2.601 -27.547 -3.721 1.00 0.00 C ATOM 352 C SER A 25 -2.359 -28.080 -2.307 1.00 0.00 C ATOM 353 O SER A 25 -2.729 -29.210 -1.994 1.00 0.00 O ATOM 354 CB SER A 25 -1.281 -27.460 -4.489 1.00 0.00 C ATOM 355 OG SER A 25 -0.943 -28.696 -5.113 1.00 0.00 O ATOM 0 H SER A 25 -2.790 -25.512 -4.182 1.00 0.00 H new ATOM 0 HA SER A 25 -3.255 -28.236 -4.255 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.353 -26.680 -5.246 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.483 -27.169 -3.806 1.00 0.00 H new ATOM 0 HG SER A 25 -0.095 -28.598 -5.594 1.00 0.00 H new ATOM 361 N LEU A 26 -1.738 -27.240 -1.492 1.00 0.00 N ATOM 362 CA LEU A 26 -1.442 -27.612 -0.119 1.00 0.00 C ATOM 363 C LEU A 26 -2.692 -27.411 0.741 1.00 0.00 C ATOM 364 O LEU A 26 -3.484 -26.505 0.488 1.00 0.00 O ATOM 365 CB LEU A 26 -0.217 -26.850 0.390 1.00 0.00 C ATOM 366 CG LEU A 26 1.133 -27.292 -0.180 1.00 0.00 C ATOM 367 CD1 LEU A 26 2.070 -26.096 -0.358 1.00 0.00 C ATOM 368 CD2 LEU A 26 1.760 -28.389 0.682 1.00 0.00 C ATOM 0 H LEU A 26 -1.432 -26.304 -1.756 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.180 -28.668 -0.059 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.354 -25.792 0.168 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.180 -26.945 1.475 1.00 0.00 H new ATOM 0 HG LEU A 26 0.964 -27.718 -1.169 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.022 -26.437 -0.764 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.619 -25.379 -1.044 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.238 -25.618 0.607 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.718 -28.685 0.255 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.914 -28.013 1.693 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.095 -29.252 0.713 1.00 0.00 H new ATOM 380 N PRO A 27 -2.833 -28.294 1.766 1.00 0.00 N ATOM 381 CA PRO A 27 -3.972 -28.222 2.664 1.00 0.00 C ATOM 382 C PRO A 27 -3.827 -27.056 3.643 1.00 0.00 C ATOM 383 O PRO A 27 -2.712 -26.651 3.970 1.00 0.00 O ATOM 384 CB PRO A 27 -4.015 -29.576 3.354 1.00 0.00 C ATOM 385 CG PRO A 27 -2.634 -30.184 3.165 1.00 0.00 C ATOM 386 CD PRO A 27 -1.914 -29.380 2.095 1.00 0.00 C ATOM 0 HA PRO A 27 -4.908 -28.026 2.141 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.253 -29.468 4.412 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.785 -30.212 2.918 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.075 -30.161 4.101 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.715 -31.230 2.868 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.962 -28.996 2.462 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.695 -29.992 1.220 1.00 0.00 H new ATOM 394 N LYS A 28 -4.968 -26.549 4.084 1.00 0.00 N ATOM 395 CA LYS A 28 -4.982 -25.437 5.019 1.00 0.00 C ATOM 396 C LYS A 28 -5.044 -25.979 6.448 1.00 0.00 C ATOM 397 O LYS A 28 -5.052 -25.210 7.408 1.00 0.00 O ATOM 398 CB LYS A 28 -6.114 -24.466 4.680 1.00 0.00 C ATOM 399 CG LYS A 28 -5.855 -23.764 3.345 1.00 0.00 C ATOM 400 CD LYS A 28 -6.259 -24.656 2.170 1.00 0.00 C ATOM 401 CE LYS A 28 -7.103 -23.879 1.157 1.00 0.00 C ATOM 402 NZ LYS A 28 -8.069 -24.780 0.488 1.00 0.00 N ATOM 0 H LYS A 28 -5.890 -26.888 3.811 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.062 -24.858 4.937 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.059 -25.007 4.633 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.210 -23.724 5.472 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.415 -22.830 3.307 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.799 -23.506 3.264 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.366 -25.047 1.682 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.823 -25.514 2.537 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.637 -23.074 1.661 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.454 -23.415 0.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.634 -24.237 -0.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.553 -25.534 -0.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.699 -25.203 1.199 1.00 0.00 H new ATOM 416 N HIS A 29 -5.085 -27.300 6.545 1.00 0.00 N ATOM 417 CA HIS A 29 -5.146 -27.954 7.841 1.00 0.00 C ATOM 418 C HIS A 29 -3.728 -28.237 8.340 1.00 0.00 C ATOM 419 O HIS A 29 -3.532 -28.573 9.507 1.00 0.00 O ATOM 420 CB HIS A 29 -6.014 -29.212 7.775 1.00 0.00 C ATOM 421 CG HIS A 29 -5.331 -30.396 7.132 1.00 0.00 C ATOM 422 ND1 HIS A 29 -5.690 -30.885 5.888 1.00 0.00 N ATOM 423 CD2 HIS A 29 -4.307 -31.181 7.573 1.00 0.00 C ATOM 424 CE1 HIS A 29 -4.912 -31.919 5.604 1.00 0.00 C ATOM 425 NE2 HIS A 29 -4.055 -32.101 6.650 1.00 0.00 N ATOM 0 H HIS A 29 -5.077 -27.935 5.747 1.00 0.00 H new ATOM 0 HA HIS A 29 -5.623 -27.292 8.564 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -6.317 -29.485 8.786 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -6.924 -28.985 7.220 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.789 -31.073 8.514 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.950 -32.513 4.703 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.339 -32.825 6.712 1.00 0.00 H new ATOM 433 N LYS A 30 -2.775 -28.091 7.431 1.00 0.00 N ATOM 434 CA LYS A 30 -1.380 -28.327 7.764 1.00 0.00 C ATOM 435 C LYS A 30 -0.916 -27.276 8.773 1.00 0.00 C ATOM 436 O LYS A 30 -1.557 -26.238 8.933 1.00 0.00 O ATOM 437 CB LYS A 30 -0.528 -28.379 6.494 1.00 0.00 C ATOM 438 CG LYS A 30 -0.101 -29.814 6.179 1.00 0.00 C ATOM 439 CD LYS A 30 1.099 -29.833 5.230 1.00 0.00 C ATOM 440 CE LYS A 30 1.665 -31.248 5.089 1.00 0.00 C ATOM 441 NZ LYS A 30 3.084 -31.282 5.508 1.00 0.00 N ATOM 0 H LYS A 30 -2.941 -27.812 6.464 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.261 -29.300 8.240 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.093 -27.972 5.656 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.355 -27.752 6.618 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.153 -30.333 7.103 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.934 -30.355 5.729 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.799 -29.458 4.251 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.873 -29.163 5.604 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.083 -31.941 5.697 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.577 -31.580 4.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.519 -32.172 5.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.590 -30.478 5.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.141 -31.220 6.545 1.00 0.00 H new ATOM 455 N PRO A 31 0.223 -27.588 9.446 1.00 0.00 N ATOM 456 CA PRO A 31 0.780 -26.682 10.436 1.00 0.00 C ATOM 457 C PRO A 31 1.463 -25.489 9.764 1.00 0.00 C ATOM 458 O PRO A 31 0.924 -24.384 9.757 1.00 0.00 O ATOM 459 CB PRO A 31 1.739 -27.533 11.253 1.00 0.00 C ATOM 460 CG PRO A 31 2.034 -28.760 10.405 1.00 0.00 C ATOM 461 CD PRO A 31 1.009 -28.808 9.283 1.00 0.00 C ATOM 0 HA PRO A 31 0.018 -26.239 11.077 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.654 -26.984 11.477 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.294 -27.815 12.207 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.044 -28.709 9.998 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.980 -29.665 11.011 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.492 -28.840 8.306 1.00 0.00 H new ATOM 0 HD3 PRO A 31 0.382 -29.696 9.358 1.00 0.00 H new ATOM 469 N GLY A 32 2.640 -25.753 9.216 1.00 0.00 N ATOM 470 CA GLY A 32 3.403 -24.715 8.543 1.00 0.00 C ATOM 471 C GLY A 32 2.874 -24.478 7.127 1.00 0.00 C ATOM 472 O GLY A 32 3.641 -24.485 6.165 1.00 0.00 O ATOM 0 H GLY A 32 3.084 -26.671 9.224 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.348 -23.789 9.115 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.454 -25.001 8.500 1.00 0.00 H new ATOM 476 N PHE A 33 1.568 -24.272 7.044 1.00 0.00 N ATOM 477 CA PHE A 33 0.928 -24.032 5.762 1.00 0.00 C ATOM 478 C PHE A 33 1.611 -22.885 5.014 1.00 0.00 C ATOM 479 O PHE A 33 1.797 -22.954 3.800 1.00 0.00 O ATOM 480 CB PHE A 33 -0.523 -23.644 6.052 1.00 0.00 C ATOM 481 CG PHE A 33 -1.324 -23.256 4.807 1.00 0.00 C ATOM 482 CD1 PHE A 33 -1.516 -24.164 3.812 1.00 0.00 C ATOM 483 CD2 PHE A 33 -1.845 -22.005 4.696 1.00 0.00 C ATOM 484 CE1 PHE A 33 -2.259 -23.804 2.657 1.00 0.00 C ATOM 485 CE2 PHE A 33 -2.589 -21.646 3.541 1.00 0.00 C ATOM 486 CZ PHE A 33 -2.780 -22.553 2.546 1.00 0.00 C ATOM 0 H PHE A 33 0.935 -24.266 7.844 1.00 0.00 H new ATOM 0 HA PHE A 33 0.994 -24.925 5.141 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.020 -24.479 6.546 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.532 -22.809 6.752 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.103 -25.158 3.901 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.693 -21.285 5.486 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.410 -24.524 1.866 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -3.003 -20.652 3.453 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.346 -22.280 1.667 1.00 0.00 H new ATOM 496 N TRP A 34 1.966 -21.857 5.771 1.00 0.00 N ATOM 497 CA TRP A 34 2.624 -20.696 5.195 1.00 0.00 C ATOM 498 C TRP A 34 3.984 -21.143 4.655 1.00 0.00 C ATOM 499 O TRP A 34 4.338 -20.832 3.519 1.00 0.00 O ATOM 500 CB TRP A 34 2.730 -19.563 6.217 1.00 0.00 C ATOM 501 CG TRP A 34 1.394 -18.891 6.542 1.00 0.00 C ATOM 502 CD1 TRP A 34 0.839 -18.700 7.746 1.00 0.00 C ATOM 503 CD2 TRP A 34 0.463 -18.326 5.595 1.00 0.00 C ATOM 504 NE1 TRP A 34 -0.378 -18.056 7.646 1.00 0.00 N ATOM 505 CE2 TRP A 34 -0.613 -17.821 6.296 1.00 0.00 C ATOM 506 CE3 TRP A 34 0.528 -18.244 4.193 1.00 0.00 C ATOM 507 CZ2 TRP A 34 -1.706 -17.199 5.680 1.00 0.00 C ATOM 508 CZ3 TRP A 34 -0.572 -17.620 3.592 1.00 0.00 C ATOM 509 CH2 TRP A 34 -1.663 -17.107 4.284 1.00 0.00 C ATOM 0 H TRP A 34 1.811 -21.804 6.778 1.00 0.00 H new ATOM 0 HA TRP A 34 2.038 -20.290 4.370 1.00 0.00 H new ATOM 0 HB2 TRP A 34 3.160 -19.957 7.138 1.00 0.00 H new ATOM 0 HB3 TRP A 34 3.421 -18.810 5.839 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.287 -19.011 8.678 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -0.991 -17.800 8.420 1.00 0.00 H new ATOM 0 HE3 TRP A 34 1.360 -18.632 3.625 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -2.537 -16.811 6.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.573 -17.531 2.516 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.475 -16.639 3.746 1.00 0.00 H new ATOM 520 N SER A 35 4.710 -21.866 5.495 1.00 0.00 N ATOM 521 CA SER A 35 6.023 -22.360 5.117 1.00 0.00 C ATOM 522 C SER A 35 5.928 -23.151 3.810 1.00 0.00 C ATOM 523 O SER A 35 6.846 -23.117 2.992 1.00 0.00 O ATOM 524 CB SER A 35 6.624 -23.230 6.222 1.00 0.00 C ATOM 525 OG SER A 35 6.344 -24.613 6.024 1.00 0.00 O ATOM 0 H SER A 35 4.413 -22.122 6.437 1.00 0.00 H new ATOM 0 HA SER A 35 6.681 -21.504 4.969 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.703 -23.080 6.255 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.228 -22.915 7.187 1.00 0.00 H new ATOM 0 HG SER A 35 5.376 -24.760 6.063 1.00 0.00 H new ATOM 531 N GLU A 36 4.810 -23.844 3.655 1.00 0.00 N ATOM 532 CA GLU A 36 4.584 -24.642 2.462 1.00 0.00 C ATOM 533 C GLU A 36 4.316 -23.735 1.260 1.00 0.00 C ATOM 534 O GLU A 36 5.091 -23.718 0.305 1.00 0.00 O ATOM 535 CB GLU A 36 3.433 -25.628 2.672 1.00 0.00 C ATOM 536 CG GLU A 36 3.778 -26.651 3.757 1.00 0.00 C ATOM 537 CD GLU A 36 2.870 -27.879 3.661 1.00 0.00 C ATOM 538 OE1 GLU A 36 1.702 -27.691 3.260 1.00 0.00 O ATOM 539 OE2 GLU A 36 3.366 -28.978 3.990 1.00 0.00 O ATOM 0 H GLU A 36 4.051 -23.870 4.336 1.00 0.00 H new ATOM 0 HA GLU A 36 5.484 -25.223 2.261 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.531 -25.085 2.953 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.216 -26.144 1.737 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.820 -26.956 3.657 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.673 -26.193 4.740 1.00 0.00 H new ATOM 546 N VAL A 37 3.215 -23.002 1.345 1.00 0.00 N ATOM 547 CA VAL A 37 2.836 -22.094 0.276 1.00 0.00 C ATOM 548 C VAL A 37 4.010 -21.167 -0.041 1.00 0.00 C ATOM 549 O VAL A 37 4.110 -20.642 -1.149 1.00 0.00 O ATOM 550 CB VAL A 37 1.563 -21.337 0.659 1.00 0.00 C ATOM 551 CG1 VAL A 37 0.527 -22.281 1.274 1.00 0.00 C ATOM 552 CG2 VAL A 37 1.878 -20.178 1.607 1.00 0.00 C ATOM 0 H VAL A 37 2.574 -23.019 2.138 1.00 0.00 H new ATOM 0 HA VAL A 37 2.607 -22.650 -0.633 1.00 0.00 H new ATOM 0 HB VAL A 37 1.136 -20.918 -0.252 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.368 -21.717 1.537 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.268 -23.057 0.553 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.942 -22.742 2.170 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.956 -19.657 1.863 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.340 -20.566 2.515 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.563 -19.485 1.119 1.00 0.00 H new ATOM 562 N ALA A 38 4.870 -20.993 0.951 1.00 0.00 N ATOM 563 CA ALA A 38 6.034 -20.138 0.792 1.00 0.00 C ATOM 564 C ALA A 38 7.067 -20.848 -0.086 1.00 0.00 C ATOM 565 O ALA A 38 7.894 -20.199 -0.726 1.00 0.00 O ATOM 566 CB ALA A 38 6.592 -19.773 2.169 1.00 0.00 C ATOM 0 H ALA A 38 4.784 -21.430 1.869 1.00 0.00 H new ATOM 0 HA ALA A 38 5.761 -19.208 0.294 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.465 -19.132 2.049 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.830 -19.245 2.742 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.879 -20.682 2.698 1.00 0.00 H new ATOM 572 N ALA A 39 6.986 -22.170 -0.088 1.00 0.00 N ATOM 573 CA ALA A 39 7.903 -22.975 -0.877 1.00 0.00 C ATOM 574 C ALA A 39 7.764 -22.598 -2.354 1.00 0.00 C ATOM 575 O ALA A 39 8.744 -22.227 -2.998 1.00 0.00 O ATOM 576 CB ALA A 39 7.627 -24.458 -0.625 1.00 0.00 C ATOM 0 H ALA A 39 6.299 -22.704 0.444 1.00 0.00 H new ATOM 0 HA ALA A 39 8.935 -22.781 -0.583 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.315 -25.062 -1.217 1.00 0.00 H new ATOM 0 HB2 ALA A 39 7.768 -24.680 0.433 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.601 -24.691 -0.911 1.00 0.00 H new ATOM 582 N ALA A 40 6.539 -22.708 -2.847 1.00 0.00 N ATOM 583 CA ALA A 40 6.259 -22.384 -4.235 1.00 0.00 C ATOM 584 C ALA A 40 6.258 -20.863 -4.409 1.00 0.00 C ATOM 585 O ALA A 40 6.587 -20.357 -5.481 1.00 0.00 O ATOM 586 CB ALA A 40 4.931 -23.019 -4.650 1.00 0.00 C ATOM 0 H ALA A 40 5.729 -23.017 -2.310 1.00 0.00 H new ATOM 0 HA ALA A 40 7.032 -22.790 -4.887 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.721 -22.776 -5.692 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.994 -24.101 -4.536 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.130 -22.633 -4.019 1.00 0.00 H new ATOM 592 N VAL A 41 5.884 -20.178 -3.339 1.00 0.00 N ATOM 593 CA VAL A 41 5.835 -18.726 -3.360 1.00 0.00 C ATOM 594 C VAL A 41 7.205 -18.168 -2.967 1.00 0.00 C ATOM 595 O VAL A 41 7.352 -16.965 -2.757 1.00 0.00 O ATOM 596 CB VAL A 41 4.706 -18.227 -2.456 1.00 0.00 C ATOM 597 CG1 VAL A 41 4.688 -16.698 -2.393 1.00 0.00 C ATOM 598 CG2 VAL A 41 3.353 -18.772 -2.919 1.00 0.00 C ATOM 0 H VAL A 41 5.612 -20.601 -2.452 1.00 0.00 H new ATOM 0 HA VAL A 41 5.613 -18.366 -4.365 1.00 0.00 H new ATOM 0 HB VAL A 41 4.893 -18.601 -1.449 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.876 -16.370 -1.744 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.638 -16.339 -1.996 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.538 -16.294 -3.394 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.567 -18.403 -2.260 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.157 -18.441 -3.939 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.370 -19.861 -2.888 1.00 0.00 H new ATOM 608 N GLY A 42 8.172 -19.069 -2.881 1.00 0.00 N ATOM 609 CA GLY A 42 9.525 -18.682 -2.517 1.00 0.00 C ATOM 610 C GLY A 42 9.765 -17.198 -2.800 1.00 0.00 C ATOM 611 O GLY A 42 10.371 -16.498 -1.989 1.00 0.00 O ATOM 0 H GLY A 42 8.046 -20.066 -3.057 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.694 -18.886 -1.460 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.242 -19.283 -3.076 1.00 0.00 H new ATOM 615 N SER A 43 9.278 -16.761 -3.952 1.00 0.00 N ATOM 616 CA SER A 43 9.433 -15.373 -4.352 1.00 0.00 C ATOM 617 C SER A 43 9.265 -14.457 -3.137 1.00 0.00 C ATOM 618 O SER A 43 9.845 -13.373 -3.088 1.00 0.00 O ATOM 619 CB SER A 43 8.426 -14.998 -5.442 1.00 0.00 C ATOM 620 OG SER A 43 8.999 -15.069 -6.744 1.00 0.00 O ATOM 0 H SER A 43 8.776 -17.344 -4.621 1.00 0.00 H new ATOM 0 HA SER A 43 10.435 -15.245 -4.761 1.00 0.00 H new ATOM 0 HB2 SER A 43 7.567 -15.666 -5.387 1.00 0.00 H new ATOM 0 HB3 SER A 43 8.057 -13.988 -5.263 1.00 0.00 H new ATOM 0 HG SER A 43 8.325 -14.824 -7.412 1.00 0.00 H new ATOM 626 N ARG A 44 8.470 -14.927 -2.187 1.00 0.00 N ATOM 627 CA ARG A 44 8.219 -14.164 -0.976 1.00 0.00 C ATOM 628 C ARG A 44 8.377 -15.057 0.256 1.00 0.00 C ATOM 629 O ARG A 44 8.739 -16.226 0.137 1.00 0.00 O ATOM 630 CB ARG A 44 6.812 -13.563 -0.986 1.00 0.00 C ATOM 631 CG ARG A 44 6.533 -12.840 -2.305 1.00 0.00 C ATOM 632 CD ARG A 44 6.574 -11.322 -2.118 1.00 0.00 C ATOM 633 NE ARG A 44 6.254 -10.646 -3.395 1.00 0.00 N ATOM 634 CZ ARG A 44 6.394 -9.329 -3.603 1.00 0.00 C ATOM 635 NH1 ARG A 44 6.847 -8.540 -2.620 1.00 0.00 N ATOM 636 NH2 ARG A 44 6.079 -8.803 -4.794 1.00 0.00 N ATOM 0 H ARG A 44 7.991 -15.827 -2.231 1.00 0.00 H new ATOM 0 HA ARG A 44 8.947 -13.354 -0.937 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.075 -14.352 -0.837 1.00 0.00 H new ATOM 0 HB3 ARG A 44 6.705 -12.865 -0.155 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.270 -13.138 -3.050 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.556 -13.137 -2.687 1.00 0.00 H new ATOM 0 HD2 ARG A 44 5.861 -11.023 -1.350 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.562 -11.016 -1.773 1.00 0.00 H new ATOM 0 HE ARG A 44 5.905 -11.217 -4.165 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.086 -8.941 -1.713 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.953 -7.538 -2.778 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.733 -9.404 -5.542 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.185 -7.801 -4.953 1.00 0.00 H new ATOM 650 N SER A 45 8.098 -14.471 1.411 1.00 0.00 N ATOM 651 CA SER A 45 8.205 -15.199 2.664 1.00 0.00 C ATOM 652 C SER A 45 6.842 -15.779 3.050 1.00 0.00 C ATOM 653 O SER A 45 5.814 -15.366 2.516 1.00 0.00 O ATOM 654 CB SER A 45 8.733 -14.297 3.782 1.00 0.00 C ATOM 655 OG SER A 45 8.967 -12.967 3.329 1.00 0.00 O ATOM 0 H SER A 45 7.798 -13.501 1.506 1.00 0.00 H new ATOM 0 HA SER A 45 8.915 -16.015 2.526 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.016 -14.280 4.603 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.660 -14.714 4.177 1.00 0.00 H new ATOM 0 HG SER A 45 9.302 -12.422 4.072 1.00 0.00 H new ATOM 661 N PRO A 46 6.880 -16.752 3.999 1.00 0.00 N ATOM 662 CA PRO A 46 5.661 -17.393 4.462 1.00 0.00 C ATOM 663 C PRO A 46 4.875 -16.468 5.393 1.00 0.00 C ATOM 664 O PRO A 46 3.652 -16.565 5.482 1.00 0.00 O ATOM 665 CB PRO A 46 6.123 -18.670 5.145 1.00 0.00 C ATOM 666 CG PRO A 46 7.599 -18.470 5.449 1.00 0.00 C ATOM 667 CD PRO A 46 8.079 -17.267 4.654 1.00 0.00 C ATOM 0 HA PRO A 46 4.970 -17.619 3.650 1.00 0.00 H new ATOM 0 HB2 PRO A 46 5.557 -18.851 6.059 1.00 0.00 H new ATOM 0 HB3 PRO A 46 5.971 -19.535 4.500 1.00 0.00 H new ATOM 0 HG2 PRO A 46 7.750 -18.308 6.516 1.00 0.00 H new ATOM 0 HG3 PRO A 46 8.169 -19.359 5.178 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.528 -16.516 5.304 1.00 0.00 H new ATOM 0 HD3 PRO A 46 8.837 -17.552 3.925 1.00 0.00 H new ATOM 675 N GLU A 47 5.609 -15.592 6.063 1.00 0.00 N ATOM 676 CA GLU A 47 4.996 -14.651 6.984 1.00 0.00 C ATOM 677 C GLU A 47 4.270 -13.548 6.211 1.00 0.00 C ATOM 678 O GLU A 47 3.348 -12.923 6.733 1.00 0.00 O ATOM 679 CB GLU A 47 6.036 -14.058 7.936 1.00 0.00 C ATOM 680 CG GLU A 47 6.683 -15.150 8.791 1.00 0.00 C ATOM 681 CD GLU A 47 6.594 -14.806 10.279 1.00 0.00 C ATOM 682 OE1 GLU A 47 5.451 -14.749 10.781 1.00 0.00 O ATOM 683 OE2 GLU A 47 7.672 -14.608 10.881 1.00 0.00 O ATOM 0 H GLU A 47 6.623 -15.514 5.986 1.00 0.00 H new ATOM 0 HA GLU A 47 4.264 -15.188 7.587 1.00 0.00 H new ATOM 0 HB2 GLU A 47 6.803 -13.537 7.363 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.563 -13.318 8.582 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.189 -16.103 8.604 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.728 -15.271 8.504 1.00 0.00 H new ATOM 690 N GLU A 48 4.712 -13.344 4.979 1.00 0.00 N ATOM 691 CA GLU A 48 4.116 -12.328 4.128 1.00 0.00 C ATOM 692 C GLU A 48 2.885 -12.890 3.413 1.00 0.00 C ATOM 693 O GLU A 48 1.924 -12.165 3.163 1.00 0.00 O ATOM 694 CB GLU A 48 5.135 -11.787 3.123 1.00 0.00 C ATOM 695 CG GLU A 48 6.434 -11.384 3.823 1.00 0.00 C ATOM 696 CD GLU A 48 6.149 -10.518 5.051 1.00 0.00 C ATOM 697 OE1 GLU A 48 5.899 -9.310 4.848 1.00 0.00 O ATOM 698 OE2 GLU A 48 6.188 -11.083 6.165 1.00 0.00 O ATOM 0 H GLU A 48 5.476 -13.865 4.549 1.00 0.00 H new ATOM 0 HA GLU A 48 3.799 -11.496 4.757 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.344 -12.545 2.368 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.716 -10.926 2.602 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.982 -12.277 4.123 1.00 0.00 H new ATOM 0 HG3 GLU A 48 7.071 -10.837 3.128 1.00 0.00 H new ATOM 705 N CYS A 49 2.956 -14.177 3.104 1.00 0.00 N ATOM 706 CA CYS A 49 1.859 -14.844 2.423 1.00 0.00 C ATOM 707 C CYS A 49 0.587 -14.641 3.248 1.00 0.00 C ATOM 708 O CYS A 49 -0.514 -14.611 2.700 1.00 0.00 O ATOM 709 CB CYS A 49 2.158 -16.326 2.189 1.00 0.00 C ATOM 710 SG CYS A 49 3.659 -16.507 1.158 1.00 0.00 S ATOM 0 H CYS A 49 3.756 -14.775 3.313 1.00 0.00 H new ATOM 0 HA CYS A 49 1.722 -14.408 1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.300 -16.832 3.144 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.310 -16.803 1.698 1.00 0.00 H new ATOM 0 HG CYS A 49 4.683 -16.017 1.792 1.00 0.00 H new ATOM 716 N GLN A 50 0.780 -14.507 4.552 1.00 0.00 N ATOM 717 CA GLN A 50 -0.338 -14.308 5.458 1.00 0.00 C ATOM 718 C GLN A 50 -0.857 -12.873 5.353 1.00 0.00 C ATOM 719 O GLN A 50 -2.058 -12.652 5.202 1.00 0.00 O ATOM 720 CB GLN A 50 0.055 -14.646 6.897 1.00 0.00 C ATOM 721 CG GLN A 50 -1.065 -14.279 7.872 1.00 0.00 C ATOM 722 CD GLN A 50 -0.568 -14.317 9.319 1.00 0.00 C ATOM 723 OE1 GLN A 50 0.054 -13.391 9.814 1.00 0.00 O ATOM 724 NE2 GLN A 50 -0.875 -15.437 9.967 1.00 0.00 N ATOM 0 H GLN A 50 1.695 -14.532 5.003 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.141 -14.986 5.168 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.277 -15.710 6.977 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.965 -14.110 7.165 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.442 -13.283 7.640 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.898 -14.972 7.752 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.398 -16.173 9.493 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.587 -15.560 10.938 1.00 0.00 H new ATOM 733 N ARG A 51 0.074 -11.933 5.439 1.00 0.00 N ATOM 734 CA ARG A 51 -0.275 -10.525 5.356 1.00 0.00 C ATOM 735 C ARG A 51 -0.956 -10.225 4.019 1.00 0.00 C ATOM 736 O ARG A 51 -1.974 -9.535 3.978 1.00 0.00 O ATOM 737 CB ARG A 51 0.966 -9.642 5.498 1.00 0.00 C ATOM 738 CG ARG A 51 0.974 -8.919 6.846 1.00 0.00 C ATOM 739 CD ARG A 51 2.360 -8.976 7.492 1.00 0.00 C ATOM 740 NE ARG A 51 2.280 -8.534 8.902 1.00 0.00 N ATOM 741 CZ ARG A 51 1.751 -9.268 9.890 1.00 0.00 C ATOM 742 NH1 ARG A 51 1.252 -10.484 9.629 1.00 0.00 N ATOM 743 NH2 ARG A 51 1.721 -8.787 11.140 1.00 0.00 N ATOM 0 H ARG A 51 1.069 -12.119 5.565 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.960 -10.304 6.174 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.864 -10.253 5.404 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.991 -8.911 4.689 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.676 -7.880 6.707 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.240 -9.374 7.511 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.752 -9.992 7.442 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.053 -8.340 6.942 1.00 0.00 H new ATOM 0 HE ARG A 51 2.651 -7.613 9.136 1.00 0.00 H new ATOM 0 HH11 ARG A 51 1.275 -10.851 8.678 1.00 0.00 H new ATOM 0 HH12 ARG A 51 0.849 -11.042 10.382 1.00 0.00 H new ATOM 0 HH21 ARG A 51 2.101 -7.862 11.340 1.00 0.00 H new ATOM 0 HH22 ARG A 51 1.318 -9.346 11.892 1.00 0.00 H new ATOM 757 N LYS A 52 -0.367 -10.757 2.958 1.00 0.00 N ATOM 758 CA LYS A 52 -0.905 -10.555 1.624 1.00 0.00 C ATOM 759 C LYS A 52 -2.332 -11.102 1.565 1.00 0.00 C ATOM 760 O LYS A 52 -3.271 -10.366 1.265 1.00 0.00 O ATOM 761 CB LYS A 52 0.029 -11.158 0.573 1.00 0.00 C ATOM 762 CG LYS A 52 -0.665 -11.253 -0.788 1.00 0.00 C ATOM 763 CD LYS A 52 -0.925 -9.862 -1.369 1.00 0.00 C ATOM 764 CE LYS A 52 -0.008 -9.586 -2.562 1.00 0.00 C ATOM 765 NZ LYS A 52 -0.781 -9.015 -3.688 1.00 0.00 N ATOM 0 H LYS A 52 0.478 -11.328 2.995 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.962 -9.491 1.394 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.927 -10.546 0.485 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.349 -12.150 0.892 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.046 -11.829 -1.476 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.608 -11.789 -0.683 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.967 -9.783 -1.680 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.764 -9.107 -0.600 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.783 -8.895 -2.269 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.477 -10.510 -2.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.230 -9.100 -4.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.678 -9.532 -3.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.979 -8.012 -3.499 1.00 0.00 H new