USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=8 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 Set 1.1: A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -2.73 K(o=-2.7,f=-13!) USER MOD Single : A 17 GLN : amide:sc= 0.42 X(o=0.42,f=0) USER MOD Single : A 20 HIS : no HE2:sc= -0.78 K(o=-0.78,f=-2.1e-05) 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= -1.04 X(o=-1,f=-0.94) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -70:sc= 1.27 USER MOD Single : A 43 SER OG : rot 170:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0.00482 USER MOD Single : A 49 CYS SG : rot 47:sc= 0.597 USER MOD Single : A 50 GLN : amide:sc=0.000534 X(o=0.00053,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -149:sc= -1.3 (180deg=-2.39!) USER MOD ----------------------------------------------------------------- ATOM 115 N TRP A 11 2.061 -7.718 -5.074 1.00 0.00 N ATOM 116 CA TRP A 11 2.567 -8.984 -5.576 1.00 0.00 C ATOM 117 C TRP A 11 2.215 -9.078 -7.062 1.00 0.00 C ATOM 118 O TRP A 11 1.328 -8.372 -7.539 1.00 0.00 O ATOM 119 CB TRP A 11 2.021 -10.155 -4.757 1.00 0.00 C ATOM 120 CG TRP A 11 2.619 -10.266 -3.353 1.00 0.00 C ATOM 121 CD1 TRP A 11 3.076 -9.278 -2.571 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.807 -11.477 -2.591 1.00 0.00 C ATOM 123 NE1 TRP A 11 3.543 -9.762 -1.366 1.00 0.00 N ATOM 124 CE2 TRP A 11 3.375 -11.142 -1.379 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.508 -12.812 -2.916 1.00 0.00 C ATOM 126 CZ2 TRP A 11 3.692 -12.085 -0.394 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.832 -13.742 -1.921 1.00 0.00 C ATOM 128 CH2 TRP A 11 3.403 -13.421 -0.696 1.00 0.00 C ATOM 0 HA TRP A 11 3.651 -9.036 -5.471 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.939 -10.053 -4.673 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.212 -11.083 -5.296 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.078 -8.234 -2.849 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.939 -9.209 -0.606 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.064 -13.097 -3.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.135 -11.797 0.548 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.623 -14.783 -2.120 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.623 -14.199 0.020 1.00 0.00 H new ATOM 139 N ASN A 12 2.927 -9.957 -7.751 1.00 0.00 N ATOM 140 CA ASN A 12 2.701 -10.152 -9.173 1.00 0.00 C ATOM 141 C ASN A 12 1.958 -11.472 -9.390 1.00 0.00 C ATOM 142 O ASN A 12 2.066 -12.390 -8.579 1.00 0.00 O ATOM 143 CB ASN A 12 4.025 -10.225 -9.937 1.00 0.00 C ATOM 144 CG ASN A 12 4.995 -11.197 -9.261 1.00 0.00 C ATOM 145 OD1 ASN A 12 4.695 -12.358 -9.036 1.00 0.00 O ATOM 146 ND2 ASN A 12 6.172 -10.659 -8.951 1.00 0.00 N ATOM 0 H ASN A 12 3.661 -10.542 -7.351 1.00 0.00 H new ATOM 0 HA ASN A 12 2.118 -9.307 -9.541 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.840 -10.544 -10.963 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.475 -9.233 -9.988 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.888 -11.226 -8.497 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.358 -9.680 -9.168 1.00 0.00 H new ATOM 153 N GLU A 13 1.219 -11.524 -10.489 1.00 0.00 N ATOM 154 CA GLU A 13 0.457 -12.715 -10.823 1.00 0.00 C ATOM 155 C GLU A 13 1.309 -13.968 -10.606 1.00 0.00 C ATOM 156 O GLU A 13 0.777 -15.050 -10.363 1.00 0.00 O ATOM 157 CB GLU A 13 -0.063 -12.649 -12.260 1.00 0.00 C ATOM 158 CG GLU A 13 -1.532 -13.072 -12.332 1.00 0.00 C ATOM 159 CD GLU A 13 -2.343 -12.096 -13.185 1.00 0.00 C ATOM 160 OE1 GLU A 13 -2.273 -10.885 -12.883 1.00 0.00 O ATOM 161 OE2 GLU A 13 -3.015 -12.582 -14.120 1.00 0.00 O ATOM 0 H GLU A 13 1.132 -10.760 -11.159 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.407 -12.767 -10.161 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.046 -11.635 -12.644 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.538 -13.297 -12.898 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.605 -14.075 -12.752 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.951 -13.116 -11.327 1.00 0.00 H new ATOM 168 N LYS A 14 2.617 -13.779 -10.701 1.00 0.00 N ATOM 169 CA LYS A 14 3.547 -14.880 -10.517 1.00 0.00 C ATOM 170 C LYS A 14 3.434 -15.405 -9.085 1.00 0.00 C ATOM 171 O LYS A 14 3.389 -16.614 -8.864 1.00 0.00 O ATOM 172 CB LYS A 14 4.964 -14.454 -10.907 1.00 0.00 C ATOM 173 CG LYS A 14 5.382 -15.088 -12.235 1.00 0.00 C ATOM 174 CD LYS A 14 6.141 -16.396 -12.004 1.00 0.00 C ATOM 175 CE LYS A 14 5.827 -17.414 -13.102 1.00 0.00 C ATOM 176 NZ LYS A 14 6.913 -18.414 -13.207 1.00 0.00 N ATOM 0 H LYS A 14 3.055 -12.880 -10.903 1.00 0.00 H new ATOM 0 HA LYS A 14 3.294 -15.708 -11.180 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.012 -13.368 -10.988 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.664 -14.747 -10.124 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.499 -15.279 -12.845 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.010 -14.393 -12.792 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.213 -16.199 -11.981 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.872 -16.810 -11.032 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.884 -17.914 -12.883 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.702 -16.902 -14.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.684 -19.097 -13.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.806 -17.934 -13.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.013 -18.915 -12.301 1.00 0.00 H new ATOM 190 N GLU A 15 3.392 -14.469 -8.148 1.00 0.00 N ATOM 191 CA GLU A 15 3.285 -14.822 -6.742 1.00 0.00 C ATOM 192 C GLU A 15 1.859 -15.270 -6.414 1.00 0.00 C ATOM 193 O GLU A 15 1.650 -16.376 -5.920 1.00 0.00 O ATOM 194 CB GLU A 15 3.712 -13.655 -5.850 1.00 0.00 C ATOM 195 CG GLU A 15 5.157 -13.244 -6.138 1.00 0.00 C ATOM 196 CD GLU A 15 5.914 -14.367 -6.851 1.00 0.00 C ATOM 197 OE1 GLU A 15 6.125 -15.412 -6.199 1.00 0.00 O ATOM 198 OE2 GLU A 15 6.265 -14.154 -8.032 1.00 0.00 O ATOM 0 H GLU A 15 3.430 -13.467 -8.335 1.00 0.00 H new ATOM 0 HA GLU A 15 3.961 -15.654 -6.544 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.049 -12.806 -6.015 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.613 -13.938 -4.802 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.167 -12.345 -6.754 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.662 -12.996 -5.204 1.00 0.00 H new ATOM 205 N LEU A 16 0.914 -14.387 -6.703 1.00 0.00 N ATOM 206 CA LEU A 16 -0.486 -14.677 -6.445 1.00 0.00 C ATOM 207 C LEU A 16 -0.775 -16.135 -6.809 1.00 0.00 C ATOM 208 O LEU A 16 -1.064 -16.951 -5.935 1.00 0.00 O ATOM 209 CB LEU A 16 -1.384 -13.673 -7.170 1.00 0.00 C ATOM 210 CG LEU A 16 -1.493 -12.287 -6.530 1.00 0.00 C ATOM 211 CD1 LEU A 16 -2.085 -12.379 -5.122 1.00 0.00 C ATOM 212 CD2 LEU A 16 -0.141 -11.571 -6.538 1.00 0.00 C ATOM 0 H LEU A 16 1.091 -13.470 -7.114 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.710 -14.562 -5.385 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.014 -13.553 -8.188 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.385 -14.098 -7.243 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.178 -11.687 -7.129 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.152 -11.381 -4.689 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.081 -12.819 -5.174 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.445 -13.003 -4.498 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.247 -10.589 -6.078 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.585 -12.159 -5.976 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.203 -11.455 -7.566 1.00 0.00 H new ATOM 224 N GLN A 17 -0.687 -16.418 -8.100 1.00 0.00 N ATOM 225 CA GLN A 17 -0.936 -17.763 -8.590 1.00 0.00 C ATOM 226 C GLN A 17 -0.217 -18.789 -7.712 1.00 0.00 C ATOM 227 O GLN A 17 -0.768 -19.845 -7.406 1.00 0.00 O ATOM 228 CB GLN A 17 -0.513 -17.900 -10.054 1.00 0.00 C ATOM 229 CG GLN A 17 1.011 -17.972 -10.179 1.00 0.00 C ATOM 230 CD GLN A 17 1.432 -18.177 -11.636 1.00 0.00 C ATOM 231 OE1 GLN A 17 1.889 -19.235 -12.034 1.00 0.00 O ATOM 232 NE2 GLN A 17 1.252 -17.107 -12.406 1.00 0.00 N ATOM 0 H GLN A 17 -0.447 -15.739 -8.822 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.007 -17.956 -8.537 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.960 -18.797 -10.483 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.889 -17.052 -10.626 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.455 -17.054 -9.794 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.391 -18.791 -9.568 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.864 -16.252 -12.008 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.502 -17.142 -13.394 1.00 0.00 H new ATOM 241 N LYS A 18 1.004 -18.443 -7.332 1.00 0.00 N ATOM 242 CA LYS A 18 1.805 -19.320 -6.495 1.00 0.00 C ATOM 243 C LYS A 18 1.155 -19.435 -5.115 1.00 0.00 C ATOM 244 O LYS A 18 1.043 -20.531 -4.567 1.00 0.00 O ATOM 245 CB LYS A 18 3.258 -18.842 -6.453 1.00 0.00 C ATOM 246 CG LYS A 18 4.030 -19.325 -7.683 1.00 0.00 C ATOM 247 CD LYS A 18 5.537 -19.150 -7.488 1.00 0.00 C ATOM 248 CE LYS A 18 6.109 -18.158 -8.502 1.00 0.00 C ATOM 249 NZ LYS A 18 7.020 -18.847 -9.444 1.00 0.00 N ATOM 0 H LYS A 18 1.458 -17.567 -7.589 1.00 0.00 H new ATOM 0 HA LYS A 18 1.837 -20.324 -6.917 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.285 -17.753 -6.407 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.740 -19.212 -5.548 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.803 -20.375 -7.870 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.706 -18.768 -8.562 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.738 -18.798 -6.476 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.036 -20.113 -7.595 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.297 -17.684 -9.053 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.646 -17.366 -7.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.400 -18.159 -10.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.804 -19.279 -8.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.497 -19.587 -9.954 1.00 0.00 H new ATOM 263 N LEU A 19 0.744 -18.289 -4.593 1.00 0.00 N ATOM 264 CA LEU A 19 0.108 -18.247 -3.287 1.00 0.00 C ATOM 265 C LEU A 19 -1.182 -19.068 -3.326 1.00 0.00 C ATOM 266 O LEU A 19 -1.373 -19.970 -2.511 1.00 0.00 O ATOM 267 CB LEU A 19 -0.098 -16.799 -2.838 1.00 0.00 C ATOM 268 CG LEU A 19 -0.959 -16.600 -1.589 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.206 -17.034 -0.330 1.00 0.00 C ATOM 270 CD2 LEU A 19 -1.457 -15.157 -1.490 1.00 0.00 C ATOM 0 H LEU A 19 0.839 -17.382 -5.051 1.00 0.00 H new ATOM 0 HA LEU A 19 0.753 -18.701 -2.535 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.880 -16.353 -2.656 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.552 -16.246 -3.660 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.838 -17.238 -1.675 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.840 -16.882 0.544 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.057 -18.089 -0.409 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.702 -16.440 -0.227 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.066 -15.043 -0.593 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.604 -14.481 -1.437 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.056 -14.918 -2.369 1.00 0.00 H new ATOM 282 N HIS A 20 -2.034 -18.727 -4.281 1.00 0.00 N ATOM 283 CA HIS A 20 -3.301 -19.422 -4.437 1.00 0.00 C ATOM 284 C HIS A 20 -3.042 -20.891 -4.777 1.00 0.00 C ATOM 285 O HIS A 20 -3.601 -21.786 -4.145 1.00 0.00 O ATOM 286 CB HIS A 20 -4.182 -18.720 -5.473 1.00 0.00 C ATOM 287 CG HIS A 20 -4.558 -17.306 -5.101 1.00 0.00 C ATOM 288 ND1 HIS A 20 -5.868 -16.860 -5.080 1.00 0.00 N ATOM 289 CD2 HIS A 20 -3.784 -16.244 -4.736 1.00 0.00 C ATOM 290 CE1 HIS A 20 -5.870 -15.585 -4.718 1.00 0.00 C ATOM 291 NE2 HIS A 20 -4.577 -15.205 -4.506 1.00 0.00 N ATOM 0 H HIS A 20 -1.872 -17.979 -4.955 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.853 -19.394 -3.498 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.660 -18.707 -6.430 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -5.093 -19.302 -5.615 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -6.692 -17.418 -5.305 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.708 -16.248 -4.649 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.742 -14.957 -4.610 1.00 0.00 H new ATOM 299 N CYS A 21 -2.193 -21.094 -5.774 1.00 0.00 N ATOM 300 CA CYS A 21 -1.854 -22.439 -6.206 1.00 0.00 C ATOM 301 C CYS A 21 -1.418 -23.242 -4.978 1.00 0.00 C ATOM 302 O CYS A 21 -2.135 -24.135 -4.530 1.00 0.00 O ATOM 303 CB CYS A 21 -0.777 -22.429 -7.293 1.00 0.00 C ATOM 304 SG CYS A 21 -0.325 -24.145 -7.741 1.00 0.00 S ATOM 0 H CYS A 21 -1.730 -20.349 -6.295 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.728 -22.911 -6.656 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.141 -21.899 -8.173 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.104 -21.893 -6.939 1.00 0.00 H new ATOM 0 HG CYS A 21 0.588 -24.126 -8.666 1.00 0.00 H new ATOM 310 N ALA A 22 -0.245 -22.894 -4.470 1.00 0.00 N ATOM 311 CA ALA A 22 0.295 -23.571 -3.303 1.00 0.00 C ATOM 312 C ALA A 22 -0.798 -23.697 -2.240 1.00 0.00 C ATOM 313 O ALA A 22 -1.011 -24.775 -1.688 1.00 0.00 O ATOM 314 CB ALA A 22 1.520 -22.810 -2.792 1.00 0.00 C ATOM 0 H ALA A 22 0.346 -22.152 -4.845 1.00 0.00 H new ATOM 0 HA ALA A 22 0.621 -24.578 -3.561 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.925 -23.318 -1.917 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.278 -22.774 -3.574 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.231 -21.795 -2.521 1.00 0.00 H new ATOM 320 N PHE A 23 -1.463 -22.579 -1.985 1.00 0.00 N ATOM 321 CA PHE A 23 -2.529 -22.551 -0.999 1.00 0.00 C ATOM 322 C PHE A 23 -3.573 -23.632 -1.288 1.00 0.00 C ATOM 323 O PHE A 23 -4.061 -24.290 -0.370 1.00 0.00 O ATOM 324 CB PHE A 23 -3.195 -21.177 -1.099 1.00 0.00 C ATOM 325 CG PHE A 23 -4.560 -21.096 -0.413 1.00 0.00 C ATOM 326 CD1 PHE A 23 -5.678 -21.500 -1.074 1.00 0.00 C ATOM 327 CD2 PHE A 23 -4.656 -20.619 0.857 1.00 0.00 C ATOM 328 CE1 PHE A 23 -6.945 -21.424 -0.437 1.00 0.00 C ATOM 329 CE2 PHE A 23 -5.923 -20.544 1.494 1.00 0.00 C ATOM 330 CZ PHE A 23 -7.041 -20.947 0.833 1.00 0.00 C ATOM 0 H PHE A 23 -1.284 -21.686 -2.445 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.121 -22.734 -0.005 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.534 -20.431 -0.658 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.313 -20.917 -2.151 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.602 -21.878 -2.083 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.768 -20.297 1.381 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.833 -21.745 -0.961 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -5.999 -20.167 2.503 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.005 -20.888 1.316 1.00 0.00 H new ATOM 340 N ALA A 24 -3.884 -23.783 -2.567 1.00 0.00 N ATOM 341 CA ALA A 24 -4.860 -24.773 -2.988 1.00 0.00 C ATOM 342 C ALA A 24 -4.211 -26.158 -2.979 1.00 0.00 C ATOM 343 O ALA A 24 -4.702 -27.073 -2.320 1.00 0.00 O ATOM 344 CB ALA A 24 -5.409 -24.395 -4.366 1.00 0.00 C ATOM 0 H ALA A 24 -3.477 -23.236 -3.326 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.703 -24.799 -2.297 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.141 -25.138 -4.682 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.885 -23.416 -4.312 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.592 -24.362 -5.087 1.00 0.00 H new ATOM 350 N SER A 25 -3.118 -26.269 -3.719 1.00 0.00 N ATOM 351 CA SER A 25 -2.397 -27.528 -3.805 1.00 0.00 C ATOM 352 C SER A 25 -2.113 -28.065 -2.400 1.00 0.00 C ATOM 353 O SER A 25 -2.456 -29.204 -2.087 1.00 0.00 O ATOM 354 CB SER A 25 -1.090 -27.362 -4.583 1.00 0.00 C ATOM 355 OG SER A 25 -1.027 -28.231 -5.711 1.00 0.00 O ATOM 0 H SER A 25 -2.714 -25.508 -4.265 1.00 0.00 H new ATOM 0 HA SER A 25 -3.020 -28.243 -4.342 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.995 -26.328 -4.916 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.247 -27.563 -3.922 1.00 0.00 H new ATOM 0 HG SER A 25 -0.179 -28.094 -6.183 1.00 0.00 H new ATOM 361 N LEU A 26 -1.490 -27.220 -1.593 1.00 0.00 N ATOM 362 CA LEU A 26 -1.157 -27.595 -0.229 1.00 0.00 C ATOM 363 C LEU A 26 -2.417 -27.529 0.636 1.00 0.00 C ATOM 364 O LEU A 26 -3.315 -26.731 0.371 1.00 0.00 O ATOM 365 CB LEU A 26 -0.004 -26.738 0.296 1.00 0.00 C ATOM 366 CG LEU A 26 1.363 -26.986 -0.345 1.00 0.00 C ATOM 367 CD1 LEU A 26 2.215 -25.715 -0.330 1.00 0.00 C ATOM 368 CD2 LEU A 26 2.077 -28.162 0.324 1.00 0.00 C ATOM 0 H LEU A 26 -1.207 -26.276 -1.857 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.800 -28.624 -0.193 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.264 -25.689 0.155 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.085 -26.903 1.370 1.00 0.00 H new ATOM 0 HG LEU A 26 1.206 -27.256 -1.389 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.181 -25.919 -0.791 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.706 -24.929 -0.887 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.366 -25.390 0.700 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.046 -28.317 -0.150 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.222 -27.945 1.382 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.473 -29.063 0.217 1.00 0.00 H new ATOM 380 N PRO A 27 -2.443 -28.399 1.681 1.00 0.00 N ATOM 381 CA PRO A 27 -3.578 -28.446 2.587 1.00 0.00 C ATOM 382 C PRO A 27 -3.569 -27.249 3.540 1.00 0.00 C ATOM 383 O PRO A 27 -2.507 -26.792 3.959 1.00 0.00 O ATOM 384 CB PRO A 27 -3.452 -29.779 3.307 1.00 0.00 C ATOM 385 CG PRO A 27 -2.009 -30.219 3.119 1.00 0.00 C ATOM 386 CD PRO A 27 -1.397 -29.357 2.026 1.00 0.00 C ATOM 0 HA PRO A 27 -4.534 -28.378 2.067 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.694 -29.676 4.365 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.142 -30.514 2.892 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.452 -30.108 4.049 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.964 -31.273 2.844 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.497 -28.852 2.377 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.109 -29.957 1.163 1.00 0.00 H new ATOM 394 N LYS A 28 -4.766 -26.775 3.854 1.00 0.00 N ATOM 395 CA LYS A 28 -4.910 -25.640 4.750 1.00 0.00 C ATOM 396 C LYS A 28 -5.092 -26.146 6.182 1.00 0.00 C ATOM 397 O LYS A 28 -5.106 -25.357 7.126 1.00 0.00 O ATOM 398 CB LYS A 28 -6.036 -24.721 4.273 1.00 0.00 C ATOM 399 CG LYS A 28 -5.704 -24.105 2.913 1.00 0.00 C ATOM 400 CD LYS A 28 -6.075 -25.057 1.774 1.00 0.00 C ATOM 401 CE LYS A 28 -6.872 -24.330 0.690 1.00 0.00 C ATOM 402 NZ LYS A 28 -7.775 -25.271 -0.009 1.00 0.00 N ATOM 0 H LYS A 28 -5.645 -27.156 3.504 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.007 -25.030 4.741 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.966 -25.286 4.203 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.198 -23.929 5.005 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.242 -23.164 2.795 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.640 -23.872 2.865 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.170 -25.482 1.341 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.661 -25.888 2.166 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.453 -23.523 1.137 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.189 -23.872 -0.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.308 -24.761 -0.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.214 -26.026 -0.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.438 -25.688 0.675 1.00 0.00 H new ATOM 416 N HIS A 29 -5.228 -27.459 6.299 1.00 0.00 N ATOM 417 CA HIS A 29 -5.409 -28.079 7.601 1.00 0.00 C ATOM 418 C HIS A 29 -4.045 -28.446 8.189 1.00 0.00 C ATOM 419 O HIS A 29 -3.966 -29.185 9.169 1.00 0.00 O ATOM 420 CB HIS A 29 -6.355 -29.277 7.504 1.00 0.00 C ATOM 421 CG HIS A 29 -5.778 -30.457 6.758 1.00 0.00 C ATOM 422 ND1 HIS A 29 -5.890 -30.603 5.386 1.00 0.00 N ATOM 423 CD2 HIS A 29 -5.084 -31.542 7.206 1.00 0.00 C ATOM 424 CE1 HIS A 29 -5.286 -31.730 5.036 1.00 0.00 C ATOM 425 NE2 HIS A 29 -4.788 -32.310 6.165 1.00 0.00 N ATOM 0 H HIS A 29 -5.216 -28.110 5.514 1.00 0.00 H new ATOM 0 HA HIS A 29 -5.881 -27.371 8.283 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -6.627 -29.594 8.511 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -7.274 -28.962 7.010 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -4.820 -31.742 8.234 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.203 -32.120 4.032 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -4.273 -33.189 6.203 1.00 0.00 H new ATOM 433 N LYS A 30 -3.005 -27.912 7.565 1.00 0.00 N ATOM 434 CA LYS A 30 -1.648 -28.174 8.015 1.00 0.00 C ATOM 435 C LYS A 30 -1.190 -27.037 8.930 1.00 0.00 C ATOM 436 O LYS A 30 -1.777 -25.956 8.924 1.00 0.00 O ATOM 437 CB LYS A 30 -0.724 -28.411 6.819 1.00 0.00 C ATOM 438 CG LYS A 30 -0.628 -29.902 6.487 1.00 0.00 C ATOM 439 CD LYS A 30 0.477 -30.165 5.462 1.00 0.00 C ATOM 440 CE LYS A 30 1.861 -29.975 6.086 1.00 0.00 C ATOM 441 NZ LYS A 30 2.545 -31.278 6.238 1.00 0.00 N ATOM 0 H LYS A 30 -3.075 -27.300 6.752 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.612 -29.091 8.603 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.098 -27.865 5.953 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.269 -28.019 7.039 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.428 -30.469 7.396 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.583 -30.253 6.096 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.385 -31.180 5.075 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.360 -29.489 4.615 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.461 -29.314 5.460 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.765 -29.493 7.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.483 -31.130 6.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.980 -31.897 6.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.654 -31.724 5.305 1.00 0.00 H new ATOM 455 N PRO A 31 -0.118 -27.327 9.714 1.00 0.00 N ATOM 456 CA PRO A 31 0.426 -26.341 10.633 1.00 0.00 C ATOM 457 C PRO A 31 1.222 -25.272 9.882 1.00 0.00 C ATOM 458 O PRO A 31 0.763 -24.140 9.736 1.00 0.00 O ATOM 459 CB PRO A 31 1.277 -27.139 11.608 1.00 0.00 C ATOM 460 CG PRO A 31 1.553 -28.470 10.927 1.00 0.00 C ATOM 461 CD PRO A 31 0.603 -28.597 9.748 1.00 0.00 C ATOM 0 HA PRO A 31 -0.349 -25.787 11.162 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.206 -26.616 11.834 1.00 0.00 H new ATOM 0 HB3 PRO A 31 0.755 -27.285 12.554 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.588 -28.519 10.590 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.406 -29.294 11.626 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.146 -28.769 8.819 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.080 -29.437 9.878 1.00 0.00 H new ATOM 469 N GLY A 32 2.400 -25.668 9.425 1.00 0.00 N ATOM 470 CA GLY A 32 3.264 -24.758 8.693 1.00 0.00 C ATOM 471 C GLY A 32 2.774 -24.575 7.255 1.00 0.00 C ATOM 472 O GLY A 32 3.533 -24.773 6.307 1.00 0.00 O ATOM 0 H GLY A 32 2.777 -26.608 9.547 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.292 -23.792 9.197 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.283 -25.144 8.687 1.00 0.00 H new ATOM 476 N PHE A 33 1.509 -24.200 7.138 1.00 0.00 N ATOM 477 CA PHE A 33 0.909 -23.988 5.831 1.00 0.00 C ATOM 478 C PHE A 33 1.630 -22.873 5.071 1.00 0.00 C ATOM 479 O PHE A 33 1.936 -23.020 3.889 1.00 0.00 O ATOM 480 CB PHE A 33 -0.544 -23.571 6.069 1.00 0.00 C ATOM 481 CG PHE A 33 -1.310 -23.229 4.789 1.00 0.00 C ATOM 482 CD1 PHE A 33 -1.449 -24.163 3.810 1.00 0.00 C ATOM 483 CD2 PHE A 33 -1.852 -21.992 4.631 1.00 0.00 C ATOM 484 CE1 PHE A 33 -2.160 -23.846 2.622 1.00 0.00 C ATOM 485 CE2 PHE A 33 -2.564 -21.676 3.443 1.00 0.00 C ATOM 486 CZ PHE A 33 -2.702 -22.609 2.464 1.00 0.00 C ATOM 0 H PHE A 33 0.883 -24.037 7.926 1.00 0.00 H new ATOM 0 HA PHE A 33 0.979 -24.899 5.237 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.063 -24.378 6.586 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.559 -22.706 6.732 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.019 -25.146 3.936 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.741 -21.250 5.408 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.270 -24.587 1.844 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.996 -20.694 3.318 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.242 -22.368 1.561 1.00 0.00 H new ATOM 496 N TRP A 34 1.881 -21.783 5.781 1.00 0.00 N ATOM 497 CA TRP A 34 2.560 -20.643 5.188 1.00 0.00 C ATOM 498 C TRP A 34 3.924 -21.117 4.682 1.00 0.00 C ATOM 499 O TRP A 34 4.308 -20.819 3.552 1.00 0.00 O ATOM 500 CB TRP A 34 2.660 -19.486 6.183 1.00 0.00 C ATOM 501 CG TRP A 34 1.326 -18.796 6.473 1.00 0.00 C ATOM 502 CD1 TRP A 34 0.751 -18.577 7.663 1.00 0.00 C ATOM 503 CD2 TRP A 34 0.417 -18.240 5.499 1.00 0.00 C ATOM 504 NE1 TRP A 34 -0.457 -17.924 7.529 1.00 0.00 N ATOM 505 CE2 TRP A 34 -0.667 -17.712 6.172 1.00 0.00 C ATOM 506 CE3 TRP A 34 0.507 -18.185 4.097 1.00 0.00 C ATOM 507 CZ2 TRP A 34 -1.742 -17.091 5.525 1.00 0.00 C ATOM 508 CZ3 TRP A 34 -0.576 -17.561 3.466 1.00 0.00 C ATOM 509 CH2 TRP A 34 -1.674 -17.025 4.128 1.00 0.00 C ATOM 0 H TRP A 34 1.626 -21.665 6.762 1.00 0.00 H new ATOM 0 HA TRP A 34 1.992 -20.252 4.344 1.00 0.00 H new ATOM 0 HB2 TRP A 34 3.074 -19.860 7.119 1.00 0.00 H new ATOM 0 HB3 TRP A 34 3.362 -18.748 5.796 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.179 -18.874 8.609 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -1.081 -17.648 8.287 1.00 0.00 H new ATOM 0 HE3 TRP A 34 1.345 -18.592 3.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -2.579 -16.685 6.074 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.557 -17.491 2.388 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.471 -16.560 3.567 1.00 0.00 H new ATOM 520 N SER A 35 4.618 -21.846 5.542 1.00 0.00 N ATOM 521 CA SER A 35 5.931 -22.364 5.197 1.00 0.00 C ATOM 522 C SER A 35 5.848 -23.182 3.906 1.00 0.00 C ATOM 523 O SER A 35 6.776 -23.171 3.099 1.00 0.00 O ATOM 524 CB SER A 35 6.502 -23.218 6.330 1.00 0.00 C ATOM 525 OG SER A 35 6.220 -24.603 6.150 1.00 0.00 O ATOM 0 H SER A 35 4.296 -22.091 6.478 1.00 0.00 H new ATOM 0 HA SER A 35 6.602 -21.519 5.042 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.581 -23.072 6.385 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.086 -22.884 7.281 1.00 0.00 H new ATOM 0 HG SER A 35 5.263 -24.763 6.291 1.00 0.00 H new ATOM 531 N GLU A 36 4.727 -23.872 3.752 1.00 0.00 N ATOM 532 CA GLU A 36 4.511 -24.693 2.573 1.00 0.00 C ATOM 533 C GLU A 36 4.261 -23.810 1.349 1.00 0.00 C ATOM 534 O GLU A 36 5.038 -23.831 0.395 1.00 0.00 O ATOM 535 CB GLU A 36 3.353 -25.670 2.790 1.00 0.00 C ATOM 536 CG GLU A 36 3.722 -26.736 3.824 1.00 0.00 C ATOM 537 CD GLU A 36 3.089 -28.084 3.471 1.00 0.00 C ATOM 538 OE1 GLU A 36 1.857 -28.196 3.648 1.00 0.00 O ATOM 539 OE2 GLU A 36 3.852 -28.971 3.031 1.00 0.00 O ATOM 0 H GLU A 36 3.959 -23.879 4.424 1.00 0.00 H new ATOM 0 HA GLU A 36 5.411 -25.281 2.394 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.470 -25.125 3.124 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.094 -26.148 1.845 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.806 -26.841 3.873 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.387 -26.421 4.812 1.00 0.00 H new ATOM 546 N VAL A 37 3.174 -23.055 1.415 1.00 0.00 N ATOM 547 CA VAL A 37 2.813 -22.167 0.324 1.00 0.00 C ATOM 548 C VAL A 37 4.000 -21.259 -0.003 1.00 0.00 C ATOM 549 O VAL A 37 4.110 -20.754 -1.120 1.00 0.00 O ATOM 550 CB VAL A 37 1.545 -21.388 0.682 1.00 0.00 C ATOM 551 CG1 VAL A 37 0.506 -22.302 1.335 1.00 0.00 C ATOM 552 CG2 VAL A 37 1.870 -20.195 1.583 1.00 0.00 C ATOM 0 H VAL A 37 2.532 -23.040 2.207 1.00 0.00 H new ATOM 0 HA VAL A 37 2.584 -22.739 -0.575 1.00 0.00 H new ATOM 0 HB VAL A 37 1.117 -21.002 -0.243 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.385 -21.724 1.579 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.241 -23.103 0.645 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.921 -22.732 2.247 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.952 -19.659 1.822 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.333 -20.550 2.504 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.557 -19.525 1.066 1.00 0.00 H new ATOM 562 N ALA A 38 4.857 -21.078 0.990 1.00 0.00 N ATOM 563 CA ALA A 38 6.032 -20.240 0.822 1.00 0.00 C ATOM 564 C ALA A 38 7.066 -20.982 -0.028 1.00 0.00 C ATOM 565 O ALA A 38 7.927 -20.360 -0.648 1.00 0.00 O ATOM 566 CB ALA A 38 6.580 -19.846 2.195 1.00 0.00 C ATOM 0 H ALA A 38 4.761 -21.498 1.915 1.00 0.00 H new ATOM 0 HA ALA A 38 5.774 -19.320 0.298 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.461 -19.217 2.068 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.818 -19.295 2.747 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.852 -20.744 2.750 1.00 0.00 H new ATOM 572 N ALA A 39 6.946 -22.301 -0.029 1.00 0.00 N ATOM 573 CA ALA A 39 7.859 -23.135 -0.792 1.00 0.00 C ATOM 574 C ALA A 39 7.735 -22.792 -2.278 1.00 0.00 C ATOM 575 O ALA A 39 8.725 -22.456 -2.926 1.00 0.00 O ATOM 576 CB ALA A 39 7.564 -24.609 -0.507 1.00 0.00 C ATOM 0 H ALA A 39 6.230 -22.813 0.487 1.00 0.00 H new ATOM 0 HA ALA A 39 8.891 -22.946 -0.495 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.249 -25.234 -1.079 1.00 0.00 H new ATOM 0 HB2 ALA A 39 7.695 -24.807 0.557 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.538 -24.837 -0.795 1.00 0.00 H new ATOM 582 N ALA A 40 6.510 -22.889 -2.775 1.00 0.00 N ATOM 583 CA ALA A 40 6.244 -22.593 -4.172 1.00 0.00 C ATOM 584 C ALA A 40 6.257 -21.077 -4.379 1.00 0.00 C ATOM 585 O ALA A 40 6.505 -20.601 -5.486 1.00 0.00 O ATOM 586 CB ALA A 40 4.913 -23.226 -4.583 1.00 0.00 C ATOM 0 H ALA A 40 5.691 -23.168 -2.235 1.00 0.00 H new ATOM 0 HA ALA A 40 7.019 -23.019 -4.809 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.713 -23.004 -5.631 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.965 -24.306 -4.444 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.111 -22.820 -3.967 1.00 0.00 H new ATOM 592 N VAL A 41 5.987 -20.362 -3.298 1.00 0.00 N ATOM 593 CA VAL A 41 5.965 -18.910 -3.347 1.00 0.00 C ATOM 594 C VAL A 41 7.336 -18.369 -2.937 1.00 0.00 C ATOM 595 O VAL A 41 7.501 -17.164 -2.750 1.00 0.00 O ATOM 596 CB VAL A 41 4.826 -18.374 -2.477 1.00 0.00 C ATOM 597 CG1 VAL A 41 4.866 -16.846 -2.401 1.00 0.00 C ATOM 598 CG2 VAL A 41 3.469 -18.863 -2.987 1.00 0.00 C ATOM 0 H VAL A 41 5.781 -20.761 -2.382 1.00 0.00 H new ATOM 0 HA VAL A 41 5.770 -18.565 -4.363 1.00 0.00 H new ATOM 0 HB VAL A 41 4.964 -18.763 -1.468 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.046 -16.491 -1.777 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.815 -16.528 -1.969 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.766 -16.429 -3.403 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.677 -18.468 -2.351 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.319 -18.518 -4.010 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.443 -19.952 -2.964 1.00 0.00 H new ATOM 608 N GLY A 42 8.284 -19.285 -2.810 1.00 0.00 N ATOM 609 CA GLY A 42 9.636 -18.915 -2.426 1.00 0.00 C ATOM 610 C GLY A 42 9.913 -17.444 -2.744 1.00 0.00 C ATOM 611 O GLY A 42 10.524 -16.737 -1.945 1.00 0.00 O ATOM 0 H GLY A 42 8.143 -20.283 -2.966 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.777 -19.093 -1.360 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.353 -19.546 -2.952 1.00 0.00 H new ATOM 615 N SER A 43 9.450 -17.028 -3.914 1.00 0.00 N ATOM 616 CA SER A 43 9.640 -15.654 -4.348 1.00 0.00 C ATOM 617 C SER A 43 9.464 -14.702 -3.163 1.00 0.00 C ATOM 618 O SER A 43 10.053 -13.622 -3.137 1.00 0.00 O ATOM 619 CB SER A 43 8.666 -15.291 -5.470 1.00 0.00 C ATOM 620 OG SER A 43 9.309 -14.582 -6.526 1.00 0.00 O ATOM 0 H SER A 43 8.944 -17.618 -4.574 1.00 0.00 H new ATOM 0 HA SER A 43 10.653 -15.555 -4.738 1.00 0.00 H new ATOM 0 HB2 SER A 43 8.214 -16.200 -5.866 1.00 0.00 H new ATOM 0 HB3 SER A 43 7.857 -14.683 -5.065 1.00 0.00 H new ATOM 0 HG SER A 43 8.699 -14.509 -7.290 1.00 0.00 H new ATOM 626 N ARG A 44 8.650 -15.136 -2.212 1.00 0.00 N ATOM 627 CA ARG A 44 8.389 -14.336 -1.028 1.00 0.00 C ATOM 628 C ARG A 44 8.502 -15.198 0.231 1.00 0.00 C ATOM 629 O ARG A 44 8.847 -16.376 0.152 1.00 0.00 O ATOM 630 CB ARG A 44 6.995 -13.708 -1.083 1.00 0.00 C ATOM 631 CG ARG A 44 6.776 -12.976 -2.409 1.00 0.00 C ATOM 632 CD ARG A 44 6.743 -11.460 -2.199 1.00 0.00 C ATOM 633 NE ARG A 44 6.279 -10.788 -3.433 1.00 0.00 N ATOM 634 CZ ARG A 44 6.360 -9.468 -3.645 1.00 0.00 C ATOM 635 NH1 ARG A 44 6.889 -8.670 -2.707 1.00 0.00 N ATOM 636 NH2 ARG A 44 5.914 -8.945 -4.795 1.00 0.00 N ATOM 0 H ARG A 44 8.163 -16.032 -2.238 1.00 0.00 H new ATOM 0 HA ARG A 44 9.133 -13.540 -0.996 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.238 -14.483 -0.962 1.00 0.00 H new ATOM 0 HB3 ARG A 44 6.873 -13.011 -0.254 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.573 -13.233 -3.106 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.840 -13.305 -2.860 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.080 -11.214 -1.370 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.736 -11.100 -1.931 1.00 0.00 H new ATOM 0 HE ARG A 44 5.872 -11.366 -4.168 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.230 -9.068 -1.832 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.951 -7.665 -2.868 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.513 -9.552 -5.510 1.00 0.00 H new ATOM 0 HH22 ARG A 44 5.976 -7.940 -4.956 1.00 0.00 H new ATOM 650 N SER A 45 8.206 -14.577 1.364 1.00 0.00 N ATOM 651 CA SER A 45 8.271 -15.273 2.638 1.00 0.00 C ATOM 652 C SER A 45 6.888 -15.812 3.010 1.00 0.00 C ATOM 653 O SER A 45 5.879 -15.383 2.452 1.00 0.00 O ATOM 654 CB SER A 45 8.797 -14.354 3.741 1.00 0.00 C ATOM 655 OG SER A 45 9.313 -13.132 3.218 1.00 0.00 O ATOM 0 H SER A 45 7.921 -13.600 1.426 1.00 0.00 H new ATOM 0 HA SER A 45 8.964 -16.108 2.537 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.994 -14.136 4.445 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.579 -14.868 4.299 1.00 0.00 H new ATOM 0 HG SER A 45 9.637 -12.572 3.954 1.00 0.00 H new ATOM 661 N PRO A 46 6.885 -16.769 3.976 1.00 0.00 N ATOM 662 CA PRO A 46 5.643 -17.371 4.430 1.00 0.00 C ATOM 663 C PRO A 46 4.865 -16.410 5.331 1.00 0.00 C ATOM 664 O PRO A 46 3.639 -16.471 5.398 1.00 0.00 O ATOM 665 CB PRO A 46 6.062 -18.647 5.143 1.00 0.00 C ATOM 666 CG PRO A 46 7.537 -18.478 5.468 1.00 0.00 C ATOM 667 CD PRO A 46 8.060 -17.301 4.660 1.00 0.00 C ATOM 0 HA PRO A 46 4.960 -17.594 3.611 1.00 0.00 H new ATOM 0 HB2 PRO A 46 5.477 -18.797 6.050 1.00 0.00 H new ATOM 0 HB3 PRO A 46 5.899 -19.519 4.510 1.00 0.00 H new ATOM 0 HG2 PRO A 46 7.675 -18.300 6.535 1.00 0.00 H new ATOM 0 HG3 PRO A 46 8.089 -19.385 5.222 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.517 -16.550 5.305 1.00 0.00 H new ATOM 0 HD3 PRO A 46 8.823 -17.617 3.949 1.00 0.00 H new ATOM 675 N GLU A 47 5.611 -15.545 6.003 1.00 0.00 N ATOM 676 CA GLU A 47 5.007 -14.572 6.897 1.00 0.00 C ATOM 677 C GLU A 47 4.301 -13.478 6.093 1.00 0.00 C ATOM 678 O GLU A 47 3.405 -12.808 6.604 1.00 0.00 O ATOM 679 CB GLU A 47 6.051 -13.972 7.841 1.00 0.00 C ATOM 680 CG GLU A 47 6.633 -15.042 8.766 1.00 0.00 C ATOM 681 CD GLU A 47 6.405 -14.679 10.235 1.00 0.00 C ATOM 682 OE1 GLU A 47 6.705 -13.517 10.586 1.00 0.00 O ATOM 683 OE2 GLU A 47 5.936 -15.571 10.974 1.00 0.00 O ATOM 0 H GLU A 47 6.628 -15.498 5.946 1.00 0.00 H new ATOM 0 HA GLU A 47 4.263 -15.083 7.509 1.00 0.00 H new ATOM 0 HB2 GLU A 47 6.851 -13.514 7.260 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.596 -13.180 8.436 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.171 -16.005 8.550 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.701 -15.151 8.576 1.00 0.00 H new ATOM 690 N GLU A 48 4.731 -13.332 4.849 1.00 0.00 N ATOM 691 CA GLU A 48 4.151 -12.331 3.969 1.00 0.00 C ATOM 692 C GLU A 48 2.924 -12.900 3.254 1.00 0.00 C ATOM 693 O GLU A 48 1.968 -12.175 2.982 1.00 0.00 O ATOM 694 CB GLU A 48 5.185 -11.821 2.963 1.00 0.00 C ATOM 695 CG GLU A 48 6.392 -11.211 3.678 1.00 0.00 C ATOM 696 CD GLU A 48 5.985 -9.972 4.480 1.00 0.00 C ATOM 697 OE1 GLU A 48 5.376 -10.166 5.554 1.00 0.00 O ATOM 698 OE2 GLU A 48 6.293 -8.860 4.000 1.00 0.00 O ATOM 0 H GLU A 48 5.474 -13.890 4.429 1.00 0.00 H new ATOM 0 HA GLU A 48 3.833 -11.483 4.575 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.513 -12.642 2.325 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.728 -11.075 2.313 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.836 -11.950 4.344 1.00 0.00 H new ATOM 0 HG3 GLU A 48 7.154 -10.941 2.947 1.00 0.00 H new ATOM 705 N CYS A 49 2.991 -14.192 2.969 1.00 0.00 N ATOM 706 CA CYS A 49 1.897 -14.866 2.291 1.00 0.00 C ATOM 707 C CYS A 49 0.621 -14.652 3.107 1.00 0.00 C ATOM 708 O CYS A 49 -0.481 -14.672 2.559 1.00 0.00 O ATOM 709 CB CYS A 49 2.194 -16.352 2.076 1.00 0.00 C ATOM 710 SG CYS A 49 3.732 -16.548 1.103 1.00 0.00 S ATOM 0 H CYS A 49 3.786 -14.790 3.195 1.00 0.00 H new ATOM 0 HA CYS A 49 1.766 -14.441 1.296 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.296 -16.854 3.038 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.362 -16.826 1.556 1.00 0.00 H new ATOM 0 HG CYS A 49 4.656 -15.776 1.592 1.00 0.00 H new ATOM 716 N GLN A 50 0.811 -14.452 4.402 1.00 0.00 N ATOM 717 CA GLN A 50 -0.311 -14.234 5.299 1.00 0.00 C ATOM 718 C GLN A 50 -0.799 -12.787 5.197 1.00 0.00 C ATOM 719 O GLN A 50 -1.978 -12.542 4.948 1.00 0.00 O ATOM 720 CB GLN A 50 0.062 -14.586 6.740 1.00 0.00 C ATOM 721 CG GLN A 50 -1.094 -14.284 7.696 1.00 0.00 C ATOM 722 CD GLN A 50 -0.588 -14.095 9.127 1.00 0.00 C ATOM 723 OE1 GLN A 50 -0.513 -12.993 9.646 1.00 0.00 O ATOM 724 NE2 GLN A 50 -0.245 -15.227 9.734 1.00 0.00 N ATOM 0 H GLN A 50 1.726 -14.436 4.852 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.125 -14.894 4.998 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.325 -15.642 6.804 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.944 -14.020 7.040 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.615 -13.384 7.369 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.817 -15.099 7.667 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -0.332 -16.116 9.242 1.00 0.00 H new ATOM 0 HE22 GLN A 50 0.106 -15.206 10.692 1.00 0.00 H new ATOM 733 N ARG A 51 0.133 -11.866 5.394 1.00 0.00 N ATOM 734 CA ARG A 51 -0.187 -10.451 5.327 1.00 0.00 C ATOM 735 C ARG A 51 -0.858 -10.121 3.992 1.00 0.00 C ATOM 736 O ARG A 51 -1.731 -9.256 3.929 1.00 0.00 O ATOM 737 CB ARG A 51 1.070 -9.593 5.484 1.00 0.00 C ATOM 738 CG ARG A 51 1.116 -8.935 6.864 1.00 0.00 C ATOM 739 CD ARG A 51 2.547 -8.898 7.406 1.00 0.00 C ATOM 740 NE ARG A 51 2.531 -9.003 8.882 1.00 0.00 N ATOM 741 CZ ARG A 51 3.629 -8.967 9.650 1.00 0.00 C ATOM 742 NH1 ARG A 51 4.837 -8.830 9.085 1.00 0.00 N ATOM 743 NH2 ARG A 51 3.519 -9.069 10.981 1.00 0.00 N ATOM 0 H ARG A 51 1.110 -12.073 5.600 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.870 -10.227 6.146 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.957 -10.211 5.342 1.00 0.00 H new ATOM 0 HB3 ARG A 51 1.090 -8.825 4.710 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.721 -7.921 6.801 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.476 -9.484 7.554 1.00 0.00 H new ATOM 0 HD2 ARG A 51 3.127 -9.717 6.981 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.035 -7.971 7.104 1.00 0.00 H new ATOM 0 HE ARG A 51 1.628 -9.109 9.344 1.00 0.00 H new ATOM 0 HH11 ARG A 51 4.920 -8.753 8.071 1.00 0.00 H new ATOM 0 HH12 ARG A 51 5.673 -8.803 9.669 1.00 0.00 H new ATOM 0 HH21 ARG A 51 2.600 -9.174 11.410 1.00 0.00 H new ATOM 0 HH22 ARG A 51 4.355 -9.042 11.565 1.00 0.00 H new ATOM 757 N LYS A 52 -0.425 -10.827 2.958 1.00 0.00 N ATOM 758 CA LYS A 52 -0.973 -10.621 1.629 1.00 0.00 C ATOM 759 C LYS A 52 -2.409 -11.148 1.585 1.00 0.00 C ATOM 760 O LYS A 52 -3.347 -10.388 1.353 1.00 0.00 O ATOM 761 CB LYS A 52 -0.058 -11.239 0.570 1.00 0.00 C ATOM 762 CG LYS A 52 -0.805 -11.439 -0.751 1.00 0.00 C ATOM 763 CD LYS A 52 -1.221 -10.096 -1.354 1.00 0.00 C ATOM 764 CE LYS A 52 -0.450 -9.813 -2.645 1.00 0.00 C ATOM 765 NZ LYS A 52 -1.359 -9.278 -3.684 1.00 0.00 N ATOM 0 H LYS A 52 0.300 -11.543 3.014 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.017 -9.557 1.397 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.806 -10.594 0.409 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.321 -12.197 0.926 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.169 -11.976 -1.455 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.688 -12.056 -0.584 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.292 -10.101 -1.559 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.038 -9.298 -0.634 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.349 -9.098 -2.449 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.022 -10.728 -3.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.022 -9.570 -4.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.319 -9.648 -3.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.376 -8.240 -3.629 1.00 0.00 H new