USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 350 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 36 ASN : amide:sc= -1.12! C(o=-1.4!,f=-0.47!) USER MOD Set 1.2: A 52 ASN : amide:sc= -0.262 K(o=-1.4,f=-0.47) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -1.76! K(o=-1.8!,f=-0.093) USER MOD Single : A 28 HIS : no HD1:sc= -0.829 K(o=-0.83,f=0.088) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -1.86! C(o=-1.9!,f=-8.3!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot -120:sc= -0.992 USER MOD Single : A 43 HIS : no HE2:sc= -6.3! C(o=-6.3!,f=-11!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0674 USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N TYR A 4 -4.999 -3.687 5.804 1.00 0.47 N ATOM 36 CA TYR A 4 -5.755 -4.975 5.766 1.00 0.40 C ATOM 37 C TYR A 4 -6.065 -5.531 7.165 1.00 0.32 C ATOM 38 O TYR A 4 -5.387 -5.240 8.129 1.00 0.40 O ATOM 39 CB TYR A 4 -4.896 -5.998 5.006 1.00 0.48 C ATOM 40 CG TYR A 4 -5.345 -6.103 3.546 1.00 0.25 C ATOM 41 CD1 TYR A 4 -6.598 -6.588 3.234 1.00 0.40 C ATOM 42 CD2 TYR A 4 -4.493 -5.743 2.518 1.00 0.11 C ATOM 43 CE1 TYR A 4 -6.996 -6.714 1.918 1.00 0.47 C ATOM 44 CE2 TYR A 4 -4.889 -5.871 1.202 1.00 0.33 C ATOM 45 CZ TYR A 4 -6.145 -6.356 0.891 1.00 0.47 C ATOM 46 OH TYR A 4 -6.545 -6.480 -0.423 1.00 0.73 O ATOM 0 HA TYR A 4 -6.712 -4.792 5.277 1.00 0.40 H new ATOM 0 HB2 TYR A 4 -3.847 -5.703 5.049 1.00 0.48 H new ATOM 0 HB3 TYR A 4 -4.973 -6.973 5.486 1.00 0.48 H new ATOM 0 HD1 TYR A 4 -7.274 -6.872 4.027 1.00 0.40 H new ATOM 0 HD2 TYR A 4 -3.510 -5.359 2.747 1.00 0.11 H new ATOM 0 HE1 TYR A 4 -7.980 -7.095 1.690 1.00 0.47 H new ATOM 0 HE2 TYR A 4 -4.212 -5.590 0.409 1.00 0.33 H new ATOM 0 HH TYR A 4 -5.823 -6.182 -1.014 1.00 0.73 H new ATOM 56 N VAL A 5 -7.106 -6.327 7.223 1.00 0.20 N ATOM 57 CA VAL A 5 -7.542 -6.954 8.509 1.00 0.13 C ATOM 58 C VAL A 5 -7.995 -8.379 8.246 1.00 0.17 C ATOM 59 O VAL A 5 -7.733 -8.941 7.203 1.00 0.20 O ATOM 60 CB VAL A 5 -8.757 -6.220 9.053 1.00 0.07 C ATOM 61 CG1 VAL A 5 -8.456 -4.724 9.174 1.00 0.14 C ATOM 62 CG2 VAL A 5 -9.920 -6.436 8.089 1.00 0.10 C ATOM 0 H VAL A 5 -7.682 -6.572 6.417 1.00 0.20 H new ATOM 0 HA VAL A 5 -6.707 -6.916 9.208 1.00 0.13 H new ATOM 0 HB VAL A 5 -9.011 -6.603 10.041 1.00 0.07 H new ATOM 0 HG11 VAL A 5 -9.332 -4.207 9.565 1.00 0.14 H new ATOM 0 HG12 VAL A 5 -7.615 -4.576 9.852 1.00 0.14 H new ATOM 0 HG13 VAL A 5 -8.206 -4.323 8.192 1.00 0.14 H new ATOM 0 HG21 VAL A 5 -10.803 -5.917 8.462 1.00 0.10 H new ATOM 0 HG22 VAL A 5 -9.656 -6.044 7.107 1.00 0.10 H new ATOM 0 HG23 VAL A 5 -10.133 -7.502 8.009 1.00 0.10 H new ATOM 72 N GLN A 6 -8.642 -8.935 9.219 1.00 0.20 N ATOM 73 CA GLN A 6 -9.151 -10.325 9.086 1.00 0.22 C ATOM 74 C GLN A 6 -10.459 -10.427 9.829 1.00 0.20 C ATOM 75 O GLN A 6 -10.491 -10.475 11.033 1.00 0.28 O ATOM 76 CB GLN A 6 -8.192 -11.342 9.680 1.00 0.24 C ATOM 77 CG GLN A 6 -6.747 -10.956 9.374 1.00 0.26 C ATOM 78 CD GLN A 6 -5.843 -12.149 9.693 1.00 0.43 C ATOM 79 OE1 GLN A 6 -4.720 -11.992 10.129 1.00 0.64 O ATOM 80 NE2 GLN A 6 -6.301 -13.359 9.495 1.00 0.64 N ATOM 0 H GLN A 6 -8.844 -8.485 10.112 1.00 0.20 H new ATOM 0 HA GLN A 6 -9.267 -10.541 8.024 1.00 0.22 H new ATOM 0 HB2 GLN A 6 -8.338 -11.402 10.759 1.00 0.24 H new ATOM 0 HB3 GLN A 6 -8.404 -12.331 9.274 1.00 0.24 H new ATOM 0 HG2 GLN A 6 -6.645 -10.674 8.326 1.00 0.26 H new ATOM 0 HG3 GLN A 6 -6.453 -10.090 9.967 1.00 0.26 H new ATOM 0 HE21 GLN A 6 -7.243 -13.494 9.129 1.00 0.64 H new ATOM 0 HE22 GLN A 6 -5.715 -14.167 9.707 1.00 0.64 H new ATOM 89 N ALA A 7 -11.503 -10.463 9.080 1.00 0.16 N ATOM 90 CA ALA A 7 -12.850 -10.557 9.678 1.00 0.14 C ATOM 91 C ALA A 7 -12.875 -11.283 11.029 1.00 0.11 C ATOM 92 O ALA A 7 -12.566 -12.455 11.118 1.00 0.16 O ATOM 93 CB ALA A 7 -13.723 -11.310 8.690 1.00 0.14 C ATOM 0 H ALA A 7 -11.485 -10.431 8.061 1.00 0.16 H new ATOM 0 HA ALA A 7 -13.208 -9.546 9.873 1.00 0.14 H new ATOM 0 HB1 ALA A 7 -14.732 -11.403 9.093 1.00 0.14 H new ATOM 0 HB2 ALA A 7 -13.758 -10.765 7.747 1.00 0.14 H new ATOM 0 HB3 ALA A 7 -13.307 -12.303 8.520 1.00 0.14 H new ATOM 99 N LEU A 8 -13.252 -10.558 12.055 1.00 0.21 N ATOM 100 CA LEU A 8 -13.316 -11.159 13.410 1.00 0.19 C ATOM 101 C LEU A 8 -14.462 -12.152 13.435 1.00 0.20 C ATOM 102 O LEU A 8 -14.302 -13.293 13.814 1.00 0.25 O ATOM 103 CB LEU A 8 -13.609 -10.023 14.404 1.00 0.27 C ATOM 104 CG LEU A 8 -12.735 -10.146 15.651 1.00 0.28 C ATOM 105 CD1 LEU A 8 -12.731 -8.798 16.367 1.00 0.53 C ATOM 106 CD2 LEU A 8 -13.328 -11.212 16.574 1.00 0.38 C ATOM 0 H LEU A 8 -13.517 -9.574 12.005 1.00 0.21 H new ATOM 0 HA LEU A 8 -12.385 -11.663 13.668 1.00 0.19 H new ATOM 0 HB2 LEU A 8 -13.431 -9.061 13.924 1.00 0.27 H new ATOM 0 HB3 LEU A 8 -14.661 -10.047 14.689 1.00 0.27 H new ATOM 0 HG LEU A 8 -11.718 -10.429 15.379 1.00 0.28 H new ATOM 0 HD11 LEU A 8 -12.112 -8.863 17.262 1.00 0.53 H new ATOM 0 HD12 LEU A 8 -12.328 -8.034 15.702 1.00 0.53 H new ATOM 0 HD13 LEU A 8 -13.750 -8.533 16.649 1.00 0.53 H new ATOM 0 HD21 LEU A 8 -12.709 -11.305 17.467 1.00 0.38 H new ATOM 0 HD22 LEU A 8 -14.339 -10.923 16.862 1.00 0.38 H new ATOM 0 HD23 LEU A 8 -13.359 -12.169 16.052 1.00 0.38 H new ATOM 118 N PHE A 9 -15.607 -11.672 13.037 1.00 0.19 N ATOM 119 CA PHE A 9 -16.802 -12.539 13.007 1.00 0.21 C ATOM 120 C PHE A 9 -17.470 -12.356 11.667 1.00 0.18 C ATOM 121 O PHE A 9 -17.049 -11.567 10.846 1.00 0.25 O ATOM 122 CB PHE A 9 -17.822 -12.110 14.058 1.00 0.27 C ATOM 123 CG PHE A 9 -17.726 -13.031 15.278 1.00 0.26 C ATOM 124 CD1 PHE A 9 -18.463 -14.202 15.340 1.00 0.47 C ATOM 125 CD2 PHE A 9 -16.894 -12.704 16.333 1.00 0.33 C ATOM 126 CE1 PHE A 9 -18.367 -15.032 16.440 1.00 0.68 C ATOM 127 CE2 PHE A 9 -16.800 -13.533 17.433 1.00 0.57 C ATOM 128 CZ PHE A 9 -17.536 -14.696 17.487 1.00 0.72 C ATOM 0 H PHE A 9 -15.760 -10.711 12.731 1.00 0.19 H new ATOM 0 HA PHE A 9 -16.489 -13.566 13.193 1.00 0.21 H new ATOM 0 HB2 PHE A 9 -17.640 -11.077 14.355 1.00 0.27 H new ATOM 0 HB3 PHE A 9 -18.828 -12.149 13.640 1.00 0.27 H new ATOM 0 HD1 PHE A 9 -19.117 -14.468 14.523 1.00 0.47 H new ATOM 0 HD2 PHE A 9 -16.314 -11.794 16.296 1.00 0.33 H new ATOM 0 HE1 PHE A 9 -18.943 -15.945 16.480 1.00 0.68 H new ATOM 0 HE2 PHE A 9 -16.148 -13.269 18.253 1.00 0.57 H new ATOM 0 HZ PHE A 9 -17.462 -15.343 18.348 1.00 0.72 H new ATOM 138 N ASP A 10 -18.492 -13.085 11.490 1.00 0.24 N ATOM 139 CA ASP A 10 -19.241 -13.008 10.230 1.00 0.21 C ATOM 140 C ASP A 10 -20.070 -11.728 10.224 1.00 0.18 C ATOM 141 O ASP A 10 -20.715 -11.419 11.206 1.00 0.14 O ATOM 142 CB ASP A 10 -20.178 -14.210 10.185 1.00 0.24 C ATOM 143 CG ASP A 10 -19.582 -15.360 11.002 1.00 0.49 C ATOM 144 OD1 ASP A 10 -18.364 -15.446 11.011 1.00 0.33 O ATOM 145 OD2 ASP A 10 -20.377 -16.093 11.565 1.00 1.14 O ATOM 0 H ASP A 10 -18.858 -13.749 12.172 1.00 0.24 H new ATOM 0 HA ASP A 10 -18.568 -13.006 9.373 1.00 0.21 H new ATOM 0 HB2 ASP A 10 -21.155 -13.937 10.583 1.00 0.24 H new ATOM 0 HB3 ASP A 10 -20.331 -14.525 9.153 1.00 0.24 H new ATOM 150 N PHE A 11 -20.043 -11.012 9.128 1.00 0.20 N ATOM 151 CA PHE A 11 -20.837 -9.744 9.069 1.00 0.17 C ATOM 152 C PHE A 11 -21.856 -9.732 7.944 1.00 0.16 C ATOM 153 O PHE A 11 -21.496 -9.656 6.785 1.00 0.14 O ATOM 154 CB PHE A 11 -19.893 -8.564 8.812 1.00 0.14 C ATOM 155 CG PHE A 11 -20.732 -7.286 8.849 1.00 0.15 C ATOM 156 CD1 PHE A 11 -21.296 -6.876 10.040 1.00 0.19 C ATOM 157 CD2 PHE A 11 -20.983 -6.544 7.697 1.00 0.19 C ATOM 158 CE1 PHE A 11 -22.091 -5.757 10.087 1.00 0.23 C ATOM 159 CE2 PHE A 11 -21.780 -5.428 7.751 1.00 0.24 C ATOM 160 CZ PHE A 11 -22.333 -5.032 8.942 1.00 0.26 C ATOM 0 H PHE A 11 -19.517 -11.243 8.286 1.00 0.20 H new ATOM 0 HA PHE A 11 -21.358 -9.668 10.023 1.00 0.17 H new ATOM 0 HB2 PHE A 11 -19.108 -8.529 9.568 1.00 0.14 H new ATOM 0 HB3 PHE A 11 -19.400 -8.671 7.846 1.00 0.14 H new ATOM 0 HD1 PHE A 11 -21.111 -7.440 10.942 1.00 0.19 H new ATOM 0 HD2 PHE A 11 -20.548 -6.849 6.756 1.00 0.19 H new ATOM 0 HE1 PHE A 11 -22.527 -5.445 11.024 1.00 0.23 H new ATOM 0 HE2 PHE A 11 -21.972 -4.860 6.853 1.00 0.24 H new ATOM 0 HZ PHE A 11 -22.958 -4.152 8.982 1.00 0.26 H new ATOM 170 N ASP A 12 -23.113 -9.801 8.295 1.00 0.18 N ATOM 171 CA ASP A 12 -24.139 -9.785 7.227 1.00 0.20 C ATOM 172 C ASP A 12 -24.589 -8.344 7.014 1.00 0.18 C ATOM 173 O ASP A 12 -24.889 -7.657 7.968 1.00 0.18 O ATOM 174 CB ASP A 12 -25.400 -10.542 7.636 1.00 0.23 C ATOM 175 CG ASP A 12 -25.169 -12.052 7.522 1.00 0.17 C ATOM 176 OD1 ASP A 12 -24.366 -12.418 6.680 1.00 1.10 O ATOM 177 OD2 ASP A 12 -25.810 -12.754 8.288 1.00 0.83 O ATOM 0 H ASP A 12 -23.462 -9.866 9.251 1.00 0.18 H new ATOM 0 HA ASP A 12 -23.693 -10.241 6.343 1.00 0.20 H new ATOM 0 HB2 ASP A 12 -25.672 -10.284 8.660 1.00 0.23 H new ATOM 0 HB3 ASP A 12 -26.234 -10.245 7.000 1.00 0.23 H new ATOM 247 N GLU A 18 -23.801 -1.414 2.648 1.00 1.12 N ATOM 248 CA GLU A 18 -22.839 -2.154 3.489 1.00 0.82 C ATOM 249 C GLU A 18 -22.055 -3.209 2.756 1.00 0.38 C ATOM 250 O GLU A 18 -22.223 -3.470 1.581 1.00 0.84 O ATOM 251 CB GLU A 18 -23.605 -2.905 4.578 1.00 1.02 C ATOM 252 CG GLU A 18 -23.245 -2.305 5.926 1.00 1.31 C ATOM 253 CD GLU A 18 -24.285 -2.731 6.957 1.00 0.94 C ATOM 254 OE1 GLU A 18 -24.359 -3.925 7.181 1.00 0.37 O ATOM 255 OE2 GLU A 18 -24.949 -1.840 7.459 1.00 1.74 O ATOM 0 HA GLU A 18 -22.149 -1.399 3.865 1.00 0.82 H new ATOM 0 HB2 GLU A 18 -24.679 -2.830 4.405 1.00 1.02 H new ATOM 0 HB3 GLU A 18 -23.352 -3.965 4.556 1.00 1.02 H new ATOM 0 HG2 GLU A 18 -22.253 -2.638 6.233 1.00 1.31 H new ATOM 0 HG3 GLU A 18 -23.209 -1.218 5.856 1.00 1.31 H new ATOM 262 N LEU A 19 -21.192 -3.765 3.531 1.00 0.59 N ATOM 263 CA LEU A 19 -20.299 -4.823 3.082 1.00 0.28 C ATOM 264 C LEU A 19 -20.748 -6.157 3.684 1.00 0.32 C ATOM 265 O LEU A 19 -21.473 -6.183 4.659 1.00 0.50 O ATOM 266 CB LEU A 19 -18.934 -4.456 3.647 1.00 0.21 C ATOM 267 CG LEU A 19 -17.871 -5.128 2.832 1.00 0.21 C ATOM 268 CD1 LEU A 19 -17.695 -4.369 1.522 1.00 0.40 C ATOM 269 CD2 LEU A 19 -16.564 -5.101 3.621 1.00 0.07 C ATOM 0 H LEU A 19 -21.069 -3.509 4.511 1.00 0.59 H new ATOM 0 HA LEU A 19 -20.289 -4.921 1.996 1.00 0.28 H new ATOM 0 HB2 LEU A 19 -18.797 -3.375 3.627 1.00 0.21 H new ATOM 0 HB3 LEU A 19 -18.862 -4.767 4.689 1.00 0.21 H new ATOM 0 HG LEU A 19 -18.151 -6.159 2.617 1.00 0.21 H new ATOM 0 HD11 LEU A 19 -16.923 -4.852 0.923 1.00 0.40 H new ATOM 0 HD12 LEU A 19 -18.636 -4.371 0.971 1.00 0.40 H new ATOM 0 HD13 LEU A 19 -17.400 -3.341 1.734 1.00 0.40 H new ATOM 0 HD21 LEU A 19 -15.779 -5.587 3.041 1.00 0.07 H new ATOM 0 HD22 LEU A 19 -16.281 -4.068 3.821 1.00 0.07 H new ATOM 0 HD23 LEU A 19 -16.698 -5.629 4.565 1.00 0.07 H new ATOM 281 N GLY A 20 -20.306 -7.238 3.102 1.00 0.26 N ATOM 282 CA GLY A 20 -20.704 -8.571 3.637 1.00 0.30 C ATOM 283 C GLY A 20 -19.567 -9.575 3.487 1.00 0.26 C ATOM 284 O GLY A 20 -19.195 -9.921 2.385 1.00 0.30 O ATOM 0 H GLY A 20 -19.693 -7.257 2.287 1.00 0.26 H new ATOM 0 HA2 GLY A 20 -20.978 -8.479 4.688 1.00 0.30 H new ATOM 0 HA3 GLY A 20 -21.586 -8.932 3.108 1.00 0.30 H new ATOM 288 N PHE A 21 -19.046 -10.039 4.594 1.00 0.22 N ATOM 289 CA PHE A 21 -17.931 -11.021 4.510 1.00 0.23 C ATOM 290 C PHE A 21 -18.082 -12.134 5.543 1.00 0.24 C ATOM 291 O PHE A 21 -19.074 -12.202 6.242 1.00 0.24 O ATOM 292 CB PHE A 21 -16.614 -10.295 4.753 1.00 0.18 C ATOM 293 CG PHE A 21 -16.781 -9.278 5.871 1.00 0.06 C ATOM 294 CD1 PHE A 21 -17.368 -8.061 5.622 1.00 0.07 C ATOM 295 CD2 PHE A 21 -16.279 -9.543 7.122 1.00 0.05 C ATOM 296 CE1 PHE A 21 -17.445 -7.110 6.616 1.00 0.05 C ATOM 297 CE2 PHE A 21 -16.340 -8.592 8.124 1.00 0.11 C ATOM 298 CZ PHE A 21 -16.932 -7.375 7.872 1.00 0.10 C ATOM 0 H PHE A 21 -19.340 -9.784 5.537 1.00 0.22 H new ATOM 0 HA PHE A 21 -17.949 -11.473 3.518 1.00 0.23 H new ATOM 0 HB2 PHE A 21 -15.837 -11.012 5.016 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -16.291 -9.795 3.840 1.00 0.18 H new ATOM 0 HD1 PHE A 21 -17.771 -7.849 4.643 1.00 0.07 H new ATOM 0 HD2 PHE A 21 -15.832 -10.505 7.325 1.00 0.05 H new ATOM 0 HE1 PHE A 21 -17.907 -6.155 6.413 1.00 0.05 H new ATOM 0 HE2 PHE A 21 -15.926 -8.803 9.099 1.00 0.11 H new ATOM 0 HZ PHE A 21 -16.995 -6.631 8.652 1.00 0.10 H new ATOM 308 N ARG A 22 -17.088 -12.985 5.620 1.00 0.25 N ATOM 309 CA ARG A 22 -17.153 -14.105 6.599 1.00 0.26 C ATOM 310 C ARG A 22 -15.809 -14.360 7.279 1.00 0.24 C ATOM 311 O ARG A 22 -14.813 -14.511 6.607 1.00 0.26 O ATOM 312 CB ARG A 22 -17.524 -15.387 5.831 1.00 0.30 C ATOM 313 CG ARG A 22 -18.998 -15.347 5.406 1.00 0.64 C ATOM 314 CD ARG A 22 -19.899 -15.587 6.623 1.00 0.85 C ATOM 315 NE ARG A 22 -20.715 -16.812 6.389 1.00 1.22 N ATOM 316 CZ ARG A 22 -21.965 -16.830 6.767 1.00 1.70 C ATOM 317 NH1 ARG A 22 -22.274 -16.347 7.939 1.00 1.97 N ATOM 318 NH2 ARG A 22 -22.861 -17.328 5.962 1.00 2.75 N ATOM 0 H ARG A 22 -16.242 -12.950 5.051 1.00 0.25 H new ATOM 0 HA ARG A 22 -17.885 -13.840 7.362 1.00 0.26 H new ATOM 0 HB2 ARG A 22 -16.888 -15.489 4.952 1.00 0.30 H new ATOM 0 HB3 ARG A 22 -17.343 -16.260 6.458 1.00 0.30 H new ATOM 0 HG2 ARG A 22 -19.230 -14.382 4.956 1.00 0.64 H new ATOM 0 HG3 ARG A 22 -19.187 -16.106 4.647 1.00 0.64 H new ATOM 0 HD2 ARG A 22 -19.294 -15.704 7.522 1.00 0.85 H new ATOM 0 HD3 ARG A 22 -20.549 -14.727 6.786 1.00 0.85 H new ATOM 0 HE ARG A 22 -20.301 -17.628 5.938 1.00 1.22 H new ATOM 0 HH11 ARG A 22 -21.545 -15.965 8.541 1.00 1.97 H new ATOM 0 HH12 ARG A 22 -23.245 -16.352 8.253 1.00 1.97 H new ATOM 0 HH21 ARG A 22 -22.581 -17.696 5.053 1.00 2.75 H new ATOM 0 HH22 ARG A 22 -23.842 -17.350 6.241 1.00 2.75 H new ATOM 332 N ARG A 23 -15.828 -14.352 8.602 1.00 0.19 N ATOM 333 CA ARG A 23 -14.600 -14.594 9.423 1.00 0.15 C ATOM 334 C ARG A 23 -13.346 -14.945 8.626 1.00 0.23 C ATOM 335 O ARG A 23 -13.354 -15.786 7.748 1.00 0.40 O ATOM 336 CB ARG A 23 -14.921 -15.807 10.302 1.00 0.34 C ATOM 337 CG ARG A 23 -14.546 -15.506 11.737 1.00 0.48 C ATOM 338 CD ARG A 23 -14.960 -16.684 12.630 1.00 0.73 C ATOM 339 NE ARG A 23 -14.206 -16.615 13.916 1.00 0.59 N ATOM 340 CZ ARG A 23 -13.747 -17.715 14.455 1.00 1.09 C ATOM 341 NH1 ARG A 23 -14.511 -18.772 14.485 1.00 1.30 N ATOM 342 NH2 ARG A 23 -12.540 -17.718 14.953 1.00 1.60 N ATOM 0 H ARG A 23 -16.670 -14.183 9.153 1.00 0.19 H new ATOM 0 HA ARG A 23 -14.376 -13.670 9.957 1.00 0.15 H new ATOM 0 HB2 ARG A 23 -15.982 -16.047 10.235 1.00 0.34 H new ATOM 0 HB3 ARG A 23 -14.374 -16.681 9.948 1.00 0.34 H new ATOM 0 HG2 ARG A 23 -13.472 -15.335 11.816 1.00 0.48 H new ATOM 0 HG3 ARG A 23 -15.039 -14.593 12.069 1.00 0.48 H new ATOM 0 HD2 ARG A 23 -16.033 -16.651 12.821 1.00 0.73 H new ATOM 0 HD3 ARG A 23 -14.755 -17.628 12.125 1.00 0.73 H new ATOM 0 HE ARG A 23 -14.050 -15.716 14.372 1.00 0.59 H new ATOM 0 HH11 ARG A 23 -15.451 -18.733 14.092 1.00 1.30 H new ATOM 0 HH12 ARG A 23 -14.168 -19.638 14.902 1.00 1.30 H new ATOM 0 HH21 ARG A 23 -11.972 -16.872 14.918 1.00 1.60 H new ATOM 0 HH22 ARG A 23 -12.165 -18.567 15.377 1.00 1.60 H new ATOM 356 N GLY A 24 -12.276 -14.330 9.017 1.00 0.26 N ATOM 357 CA GLY A 24 -10.980 -14.579 8.326 1.00 0.47 C ATOM 358 C GLY A 24 -10.949 -13.798 7.017 1.00 0.41 C ATOM 359 O GLY A 24 -9.893 -13.525 6.479 1.00 0.61 O ATOM 0 H GLY A 24 -12.237 -13.662 9.787 1.00 0.26 H new ATOM 0 HA2 GLY A 24 -10.150 -14.275 8.964 1.00 0.47 H new ATOM 0 HA3 GLY A 24 -10.858 -15.644 8.130 1.00 0.47 H new ATOM 363 N ASP A 25 -12.110 -13.454 6.526 1.00 0.18 N ATOM 364 CA ASP A 25 -12.148 -12.693 5.256 1.00 0.15 C ATOM 365 C ASP A 25 -11.378 -11.401 5.449 1.00 0.11 C ATOM 366 O ASP A 25 -11.732 -10.584 6.277 1.00 0.13 O ATOM 367 CB ASP A 25 -13.604 -12.363 4.920 1.00 0.16 C ATOM 368 CG ASP A 25 -14.153 -13.410 3.949 1.00 0.23 C ATOM 369 OD1 ASP A 25 -13.906 -14.576 4.212 1.00 0.46 O ATOM 370 OD2 ASP A 25 -14.788 -12.986 2.998 1.00 0.17 O ATOM 0 H ASP A 25 -13.016 -13.665 6.945 1.00 0.18 H new ATOM 0 HA ASP A 25 -11.707 -13.277 4.449 1.00 0.15 H new ATOM 0 HB2 ASP A 25 -14.204 -12.346 5.830 1.00 0.16 H new ATOM 0 HB3 ASP A 25 -13.670 -11.370 4.476 1.00 0.16 H new ATOM 375 N PHE A 26 -10.350 -11.226 4.682 1.00 0.12 N ATOM 376 CA PHE A 26 -9.559 -10.001 4.824 1.00 0.17 C ATOM 377 C PHE A 26 -10.228 -8.777 4.232 1.00 0.15 C ATOM 378 O PHE A 26 -10.311 -8.625 3.030 1.00 0.16 O ATOM 379 CB PHE A 26 -8.245 -10.228 4.098 1.00 0.22 C ATOM 380 CG PHE A 26 -7.595 -11.509 4.619 1.00 0.34 C ATOM 381 CD1 PHE A 26 -7.959 -12.743 4.110 1.00 0.44 C ATOM 382 CD2 PHE A 26 -6.639 -11.450 5.617 1.00 0.64 C ATOM 383 CE1 PHE A 26 -7.379 -13.898 4.593 1.00 0.74 C ATOM 384 CE2 PHE A 26 -6.059 -12.605 6.100 1.00 0.87 C ATOM 385 CZ PHE A 26 -6.429 -13.829 5.589 1.00 0.91 C ATOM 0 H PHE A 26 -10.029 -11.879 3.967 1.00 0.12 H new ATOM 0 HA PHE A 26 -9.431 -9.805 5.889 1.00 0.17 H new ATOM 0 HB2 PHE A 26 -8.418 -10.305 3.025 1.00 0.22 H new ATOM 0 HB3 PHE A 26 -7.579 -9.379 4.254 1.00 0.22 H new ATOM 0 HD1 PHE A 26 -8.703 -12.803 3.329 1.00 0.44 H new ATOM 0 HD2 PHE A 26 -6.344 -10.493 6.021 1.00 0.64 H new ATOM 0 HE1 PHE A 26 -7.670 -14.857 4.190 1.00 0.74 H new ATOM 0 HE2 PHE A 26 -5.314 -12.549 6.880 1.00 0.87 H new ATOM 0 HZ PHE A 26 -5.976 -14.733 5.968 1.00 0.91 H new ATOM 395 N ILE A 27 -10.693 -7.923 5.101 1.00 0.12 N ATOM 396 CA ILE A 27 -11.351 -6.705 4.621 1.00 0.10 C ATOM 397 C ILE A 27 -10.258 -5.774 4.128 1.00 0.13 C ATOM 398 O ILE A 27 -9.184 -5.764 4.694 1.00 0.16 O ATOM 399 CB ILE A 27 -12.099 -6.017 5.810 1.00 0.08 C ATOM 400 CG1 ILE A 27 -13.543 -5.839 5.456 1.00 0.08 C ATOM 401 CG2 ILE A 27 -11.518 -4.606 6.058 1.00 0.12 C ATOM 402 CD1 ILE A 27 -14.229 -7.191 5.665 1.00 0.14 C ATOM 0 H ILE A 27 -10.640 -8.026 6.114 1.00 0.12 H new ATOM 0 HA ILE A 27 -12.066 -6.935 3.831 1.00 0.10 H new ATOM 0 HB ILE A 27 -11.982 -6.643 6.695 1.00 0.08 H new ATOM 0 HG12 ILE A 27 -14.001 -5.074 6.082 1.00 0.08 H new ATOM 0 HG13 ILE A 27 -13.648 -5.510 4.422 1.00 0.08 H new ATOM 0 HG21 ILE A 27 -12.046 -4.136 6.888 1.00 0.12 H new ATOM 0 HG22 ILE A 27 -10.458 -4.686 6.301 1.00 0.12 H new ATOM 0 HG23 ILE A 27 -11.640 -4.000 5.160 1.00 0.12 H new ATOM 0 HD11 ILE A 27 -15.287 -7.104 5.417 1.00 0.14 H new ATOM 0 HD12 ILE A 27 -13.765 -7.938 5.021 1.00 0.14 H new ATOM 0 HD13 ILE A 27 -14.124 -7.495 6.706 1.00 0.14 H new ATOM 414 N HIS A 28 -10.510 -5.039 3.087 1.00 0.10 N ATOM 415 CA HIS A 28 -9.450 -4.129 2.615 1.00 0.09 C ATOM 416 C HIS A 28 -9.780 -2.752 3.101 1.00 0.09 C ATOM 417 O HIS A 28 -10.610 -2.087 2.541 1.00 0.13 O ATOM 418 CB HIS A 28 -9.378 -4.030 1.106 1.00 0.19 C ATOM 419 CG HIS A 28 -8.243 -3.041 0.872 1.00 0.49 C ATOM 420 ND1 HIS A 28 -8.361 -1.876 0.384 1.00 1.10 N ATOM 421 CD2 HIS A 28 -6.944 -3.122 1.305 1.00 0.34 C ATOM 422 CE1 HIS A 28 -7.254 -1.233 0.492 1.00 1.35 C ATOM 423 NE2 HIS A 28 -6.308 -1.964 1.062 1.00 0.88 N ATOM 0 H HIS A 28 -11.382 -5.030 2.557 1.00 0.10 H new ATOM 0 HA HIS A 28 -8.504 -4.520 2.989 1.00 0.09 H new ATOM 0 HB2 HIS A 28 -9.169 -4.997 0.649 1.00 0.19 H new ATOM 0 HB3 HIS A 28 -10.316 -3.673 0.681 1.00 0.19 H new ATOM 0 HD2 HIS A 28 -6.499 -3.988 1.772 1.00 0.34 H new ATOM 0 HE1 HIS A 28 -7.112 -0.216 0.157 1.00 1.35 H new ATOM 0 HE2 HIS A 28 -5.341 -1.711 1.265 1.00 0.88 H new ATOM 431 N VAL A 29 -9.118 -2.344 4.111 1.00 0.08 N ATOM 432 CA VAL A 29 -9.404 -0.988 4.643 1.00 0.13 C ATOM 433 C VAL A 29 -8.921 0.081 3.679 1.00 0.07 C ATOM 434 O VAL A 29 -7.751 0.375 3.599 1.00 0.20 O ATOM 435 CB VAL A 29 -8.700 -0.828 5.995 1.00 0.21 C ATOM 436 CG1 VAL A 29 -9.303 0.365 6.737 1.00 0.32 C ATOM 437 CG2 VAL A 29 -8.930 -2.092 6.821 1.00 0.19 C ATOM 0 H VAL A 29 -8.395 -2.872 4.600 1.00 0.08 H new ATOM 0 HA VAL A 29 -10.481 -0.871 4.766 1.00 0.13 H new ATOM 0 HB VAL A 29 -7.633 -0.667 5.842 1.00 0.21 H new ATOM 0 HG11 VAL A 29 -8.806 0.484 7.700 1.00 0.32 H new ATOM 0 HG12 VAL A 29 -9.166 1.269 6.144 1.00 0.32 H new ATOM 0 HG13 VAL A 29 -10.368 0.194 6.897 1.00 0.32 H new ATOM 0 HG21 VAL A 29 -8.434 -1.991 7.786 1.00 0.19 H new ATOM 0 HG22 VAL A 29 -9.999 -2.236 6.976 1.00 0.19 H new ATOM 0 HG23 VAL A 29 -8.521 -2.952 6.291 1.00 0.19 H new ATOM 447 N MET A 30 -9.851 0.631 2.957 1.00 0.25 N ATOM 448 CA MET A 30 -9.495 1.691 1.980 1.00 0.26 C ATOM 449 C MET A 30 -9.262 3.017 2.690 1.00 0.29 C ATOM 450 O MET A 30 -8.445 3.813 2.271 1.00 0.32 O ATOM 451 CB MET A 30 -10.666 1.855 1.000 1.00 0.42 C ATOM 452 CG MET A 30 -10.159 2.473 -0.305 1.00 0.54 C ATOM 453 SD MET A 30 -11.404 2.977 -1.519 1.00 0.88 S ATOM 454 CE MET A 30 -11.499 1.406 -2.413 1.00 1.00 C ATOM 0 H MET A 30 -10.842 0.393 3.001 1.00 0.25 H new ATOM 0 HA MET A 30 -8.582 1.407 1.457 1.00 0.26 H new ATOM 0 HB2 MET A 30 -11.126 0.887 0.801 1.00 0.42 H new ATOM 0 HB3 MET A 30 -11.436 2.489 1.440 1.00 0.42 H new ATOM 0 HG2 MET A 30 -9.558 3.347 -0.054 1.00 0.54 H new ATOM 0 HG3 MET A 30 -9.493 1.755 -0.783 1.00 0.54 H new ATOM 0 HE1 MET A 30 -12.223 1.491 -3.223 1.00 1.00 H new ATOM 0 HE2 MET A 30 -10.520 1.163 -2.826 1.00 1.00 H new ATOM 0 HE3 MET A 30 -11.811 0.617 -1.729 1.00 1.00 H new ATOM 464 N ASP A 31 -9.979 3.232 3.762 1.00 0.33 N ATOM 465 CA ASP A 31 -9.792 4.510 4.493 1.00 0.42 C ATOM 466 C ASP A 31 -10.596 4.523 5.777 1.00 0.38 C ATOM 467 O ASP A 31 -11.807 4.610 5.752 1.00 0.32 O ATOM 468 CB ASP A 31 -10.289 5.662 3.605 1.00 0.58 C ATOM 469 CG ASP A 31 -11.654 5.298 3.018 1.00 2.18 C ATOM 470 OD1 ASP A 31 -12.628 5.554 3.709 1.00 2.73 O ATOM 471 OD2 ASP A 31 -11.648 4.786 1.911 1.00 3.57 O ATOM 0 H ASP A 31 -10.670 2.591 4.153 1.00 0.33 H new ATOM 0 HA ASP A 31 -8.735 4.621 4.733 1.00 0.42 H new ATOM 0 HB2 ASP A 31 -10.365 6.579 4.189 1.00 0.58 H new ATOM 0 HB3 ASP A 31 -9.575 5.852 2.804 1.00 0.58 H new ATOM 476 N ASN A 32 -9.921 4.429 6.882 1.00 0.41 N ATOM 477 CA ASN A 32 -10.668 4.439 8.151 1.00 0.35 C ATOM 478 C ASN A 32 -11.475 5.724 8.231 1.00 0.24 C ATOM 479 O ASN A 32 -10.922 6.788 8.433 1.00 0.26 O ATOM 480 CB ASN A 32 -9.679 4.391 9.318 1.00 0.44 C ATOM 481 CG ASN A 32 -8.571 5.421 9.085 1.00 0.63 C ATOM 482 OD1 ASN A 32 -8.508 6.058 8.052 1.00 0.52 O ATOM 483 ND2 ASN A 32 -7.684 5.614 10.021 1.00 0.94 N ATOM 0 H ASN A 32 -8.907 4.348 6.958 1.00 0.41 H new ATOM 0 HA ASN A 32 -11.333 3.577 8.201 1.00 0.35 H new ATOM 0 HB2 ASN A 32 -10.194 4.600 10.255 1.00 0.44 H new ATOM 0 HB3 ASN A 32 -9.251 3.393 9.406 1.00 0.44 H new ATOM 0 HD21 ASN A 32 -6.940 6.298 9.885 1.00 0.94 H new ATOM 0 HD22 ASN A 32 -7.734 5.081 10.889 1.00 0.94 H new ATOM 490 N SER A 33 -12.766 5.613 8.077 1.00 0.17 N ATOM 491 CA SER A 33 -13.601 6.834 8.143 1.00 0.16 C ATOM 492 C SER A 33 -14.138 7.074 9.540 1.00 0.22 C ATOM 493 O SER A 33 -13.905 8.116 10.122 1.00 0.62 O ATOM 494 CB SER A 33 -14.782 6.665 7.179 1.00 0.16 C ATOM 495 OG SER A 33 -14.198 6.109 6.012 1.00 1.58 O ATOM 0 H SER A 33 -13.268 4.741 7.911 1.00 0.17 H new ATOM 0 HA SER A 33 -12.984 7.690 7.869 1.00 0.16 H new ATOM 0 HB2 SER A 33 -15.545 6.007 7.595 1.00 0.16 H new ATOM 0 HB3 SER A 33 -15.264 7.619 6.968 1.00 0.16 H new ATOM 0 HG SER A 33 -14.892 5.965 5.335 1.00 1.58 H new ATOM 501 N ASP A 34 -14.838 6.105 10.048 1.00 0.34 N ATOM 502 CA ASP A 34 -15.408 6.248 11.409 1.00 0.32 C ATOM 503 C ASP A 34 -14.658 5.380 12.425 1.00 0.25 C ATOM 504 O ASP A 34 -13.960 4.454 12.064 1.00 0.23 O ATOM 505 CB ASP A 34 -16.863 5.767 11.358 1.00 0.29 C ATOM 506 CG ASP A 34 -17.787 6.986 11.321 1.00 0.47 C ATOM 507 OD1 ASP A 34 -17.403 7.936 10.657 1.00 0.75 O ATOM 508 OD2 ASP A 34 -18.817 6.903 11.964 1.00 0.35 O ATOM 0 H ASP A 34 -15.040 5.221 9.580 1.00 0.34 H new ATOM 0 HA ASP A 34 -15.328 7.291 11.717 1.00 0.32 H new ATOM 0 HB2 ASP A 34 -17.024 5.145 10.477 1.00 0.29 H new ATOM 0 HB3 ASP A 34 -17.087 5.151 12.229 1.00 0.29 H new ATOM 513 N PRO A 35 -14.815 5.711 13.688 1.00 0.25 N ATOM 514 CA PRO A 35 -14.159 4.968 14.779 1.00 0.20 C ATOM 515 C PRO A 35 -14.552 3.492 14.770 1.00 0.15 C ATOM 516 O PRO A 35 -13.710 2.620 14.673 1.00 0.21 O ATOM 517 CB PRO A 35 -14.711 5.616 16.062 1.00 0.17 C ATOM 518 CG PRO A 35 -15.802 6.628 15.632 1.00 0.22 C ATOM 519 CD PRO A 35 -15.632 6.858 14.140 1.00 0.30 C ATOM 0 HA PRO A 35 -13.073 5.010 14.690 1.00 0.20 H new ATOM 0 HB2 PRO A 35 -15.129 4.859 16.726 1.00 0.17 H new ATOM 0 HB3 PRO A 35 -13.915 6.119 16.612 1.00 0.17 H new ATOM 0 HG2 PRO A 35 -16.796 6.239 15.851 1.00 0.22 H new ATOM 0 HG3 PRO A 35 -15.697 7.564 16.181 1.00 0.22 H new ATOM 0 HD2 PRO A 35 -16.594 6.888 13.629 1.00 0.30 H new ATOM 0 HD3 PRO A 35 -15.134 7.806 13.937 1.00 0.30 H new ATOM 527 N ASN A 36 -15.832 3.247 14.875 1.00 0.18 N ATOM 528 CA ASN A 36 -16.316 1.841 14.875 1.00 0.22 C ATOM 529 C ASN A 36 -16.827 1.434 13.496 1.00 0.22 C ATOM 530 O ASN A 36 -17.470 0.415 13.347 1.00 0.33 O ATOM 531 CB ASN A 36 -17.473 1.736 15.876 1.00 0.21 C ATOM 532 CG ASN A 36 -17.987 0.298 15.892 1.00 0.23 C ATOM 533 OD1 ASN A 36 -19.177 0.051 15.868 1.00 0.41 O ATOM 534 ND2 ASN A 36 -17.123 -0.677 15.925 1.00 0.18 N ATOM 0 H ASN A 36 -16.558 3.958 14.960 1.00 0.18 H new ATOM 0 HA ASN A 36 -15.491 1.182 15.146 1.00 0.22 H new ATOM 0 HB2 ASN A 36 -17.137 2.027 16.871 1.00 0.21 H new ATOM 0 HB3 ASN A 36 -18.275 2.420 15.598 1.00 0.21 H new ATOM 0 HD21 ASN A 36 -17.446 -1.645 15.931 1.00 0.18 H new ATOM 0 HD22 ASN A 36 -16.124 -0.473 15.945 1.00 0.18 H new ATOM 541 N TRP A 37 -16.523 2.231 12.511 1.00 0.23 N ATOM 542 CA TRP A 37 -16.978 1.907 11.147 1.00 0.22 C ATOM 543 C TRP A 37 -15.950 2.399 10.139 1.00 0.23 C ATOM 544 O TRP A 37 -15.441 3.490 10.263 1.00 0.28 O ATOM 545 CB TRP A 37 -18.312 2.595 10.884 1.00 0.24 C ATOM 546 CG TRP A 37 -19.409 1.697 11.429 1.00 0.26 C ATOM 547 CD1 TRP A 37 -19.797 1.704 12.701 1.00 0.34 C ATOM 548 CD2 TRP A 37 -20.110 0.814 10.737 1.00 0.23 C ATOM 549 NE1 TRP A 37 -20.773 0.796 12.735 1.00 0.33 N ATOM 550 CE2 TRP A 37 -21.032 0.189 11.553 1.00 0.26 C ATOM 551 CE3 TRP A 37 -20.001 0.457 9.416 1.00 0.23 C ATOM 552 CZ2 TRP A 37 -21.850 -0.793 11.044 1.00 0.23 C ATOM 553 CZ3 TRP A 37 -20.821 -0.533 8.908 1.00 0.26 C ATOM 554 CH2 TRP A 37 -21.745 -1.153 9.722 1.00 0.23 C ATOM 0 H TRP A 37 -15.980 3.090 12.599 1.00 0.23 H new ATOM 0 HA TRP A 37 -17.096 0.828 11.049 1.00 0.22 H new ATOM 0 HB2 TRP A 37 -18.341 3.571 11.368 1.00 0.24 H new ATOM 0 HB3 TRP A 37 -18.451 2.764 9.816 1.00 0.24 H new ATOM 0 HD1 TRP A 37 -19.413 2.303 13.514 1.00 0.34 H new ATOM 0 HE1 TRP A 37 -21.286 0.575 13.588 1.00 0.33 H new ATOM 0 HE3 TRP A 37 -19.280 0.946 8.778 1.00 0.23 H new ATOM 0 HZ2 TRP A 37 -22.573 -1.280 11.682 1.00 0.23 H new ATOM 0 HZ3 TRP A 37 -20.738 -0.822 7.871 1.00 0.26 H new ATOM 0 HH2 TRP A 37 -22.387 -1.923 9.320 1.00 0.23 H new ATOM 565 N TRP A 38 -15.666 1.588 9.171 1.00 0.19 N ATOM 566 CA TRP A 38 -14.667 1.984 8.140 1.00 0.20 C ATOM 567 C TRP A 38 -15.113 1.559 6.746 1.00 0.22 C ATOM 568 O TRP A 38 -16.044 0.791 6.608 1.00 0.43 O ATOM 569 CB TRP A 38 -13.380 1.220 8.428 1.00 0.17 C ATOM 570 CG TRP A 38 -12.612 1.771 9.644 1.00 0.12 C ATOM 571 CD1 TRP A 38 -12.710 3.009 10.193 1.00 0.13 C ATOM 572 CD2 TRP A 38 -11.681 1.080 10.276 1.00 0.10 C ATOM 573 NE1 TRP A 38 -11.789 2.980 11.165 1.00 0.14 N ATOM 574 CE2 TRP A 38 -11.100 1.816 11.280 1.00 0.13 C ATOM 575 CE3 TRP A 38 -11.274 -0.208 10.028 1.00 0.09 C ATOM 576 CZ2 TRP A 38 -10.096 1.255 12.041 1.00 0.15 C ATOM 577 CZ3 TRP A 38 -10.273 -0.770 10.784 1.00 0.09 C ATOM 578 CH2 TRP A 38 -9.683 -0.039 11.792 1.00 0.14 C ATOM 0 H TRP A 38 -16.080 0.665 9.044 1.00 0.19 H new ATOM 0 HA TRP A 38 -14.544 3.066 8.175 1.00 0.20 H new ATOM 0 HB2 TRP A 38 -13.618 0.170 8.601 1.00 0.17 H new ATOM 0 HB3 TRP A 38 -12.736 1.260 7.550 1.00 0.17 H new ATOM 0 HD1 TRP A 38 -13.369 3.818 9.914 1.00 0.13 H new ATOM 0 HE1 TRP A 38 -11.617 3.778 11.777 1.00 0.14 H new ATOM 0 HE3 TRP A 38 -11.740 -0.779 9.239 1.00 0.09 H new ATOM 0 HZ2 TRP A 38 -9.633 1.827 12.831 1.00 0.15 H new ATOM 0 HZ3 TRP A 38 -9.950 -1.782 10.588 1.00 0.09 H new ATOM 0 HH2 TRP A 38 -8.897 -0.478 12.388 1.00 0.14 H new ATOM 589 N LYS A 39 -14.433 2.059 5.736 1.00 0.25 N ATOM 590 CA LYS A 39 -14.803 1.683 4.344 1.00 0.26 C ATOM 591 C LYS A 39 -13.729 0.741 3.841 1.00 0.22 C ATOM 592 O LYS A 39 -12.557 0.986 4.041 1.00 0.20 O ATOM 593 CB LYS A 39 -14.835 2.928 3.447 1.00 0.43 C ATOM 594 CG LYS A 39 -14.782 2.473 1.979 1.00 0.53 C ATOM 595 CD LYS A 39 -15.529 3.480 1.091 1.00 0.68 C ATOM 596 CE LYS A 39 -17.007 3.087 0.964 1.00 0.66 C ATOM 597 NZ LYS A 39 -17.671 3.903 -0.092 1.00 1.21 N ATOM 0 H LYS A 39 -13.647 2.704 5.821 1.00 0.25 H new ATOM 0 HA LYS A 39 -15.789 1.218 4.324 1.00 0.26 H new ATOM 0 HB2 LYS A 39 -15.741 3.505 3.632 1.00 0.43 H new ATOM 0 HB3 LYS A 39 -13.990 3.579 3.673 1.00 0.43 H new ATOM 0 HG2 LYS A 39 -13.745 2.387 1.653 1.00 0.53 H new ATOM 0 HG3 LYS A 39 -15.231 1.485 1.879 1.00 0.53 H new ATOM 0 HD2 LYS A 39 -15.447 4.480 1.516 1.00 0.68 H new ATOM 0 HD3 LYS A 39 -15.069 3.515 0.103 1.00 0.68 H new ATOM 0 HE2 LYS A 39 -17.089 2.028 0.720 1.00 0.66 H new ATOM 0 HE3 LYS A 39 -17.513 3.234 1.918 1.00 0.66 H new ATOM 0 HZ1 LYS A 39 -18.671 3.626 -0.167 1.00 1.21 H new ATOM 0 HZ2 LYS A 39 -17.608 4.911 0.157 1.00 1.21 H new ATOM 0 HZ3 LYS A 39 -17.198 3.742 -1.004 1.00 1.21 H new ATOM 611 N GLY A 40 -14.119 -0.323 3.203 1.00 0.24 N ATOM 612 CA GLY A 40 -13.091 -1.244 2.718 1.00 0.19 C ATOM 613 C GLY A 40 -13.674 -2.131 1.647 1.00 0.20 C ATOM 614 O GLY A 40 -14.601 -1.754 0.958 1.00 0.25 O ATOM 0 H GLY A 40 -15.086 -0.581 3.005 1.00 0.24 H new ATOM 0 HA2 GLY A 40 -12.245 -0.684 2.320 1.00 0.19 H new ATOM 0 HA3 GLY A 40 -12.713 -1.850 3.541 1.00 0.19 H new ATOM 618 N ALA A 41 -13.131 -3.296 1.526 1.00 0.19 N ATOM 619 CA ALA A 41 -13.663 -4.195 0.494 1.00 0.22 C ATOM 620 C ALA A 41 -13.214 -5.635 0.668 1.00 0.27 C ATOM 621 O ALA A 41 -12.232 -5.917 1.323 1.00 0.57 O ATOM 622 CB ALA A 41 -13.169 -3.652 -0.832 1.00 0.18 C ATOM 0 H ALA A 41 -12.358 -3.658 2.085 1.00 0.19 H new ATOM 0 HA ALA A 41 -14.751 -4.219 0.558 1.00 0.22 H new ATOM 0 HB1 ALA A 41 -13.535 -4.283 -1.642 1.00 0.18 H new ATOM 0 HB2 ALA A 41 -13.538 -2.635 -0.969 1.00 0.18 H new ATOM 0 HB3 ALA A 41 -12.079 -3.647 -0.840 1.00 0.18 H new ATOM 628 N CYS A 42 -13.952 -6.521 0.057 1.00 0.19 N ATOM 629 CA CYS A 42 -13.597 -7.961 0.170 1.00 0.18 C ATOM 630 C CYS A 42 -14.193 -8.790 -0.964 1.00 0.22 C ATOM 631 O CYS A 42 -13.549 -9.017 -1.966 1.00 0.25 O ATOM 632 CB CYS A 42 -14.172 -8.471 1.484 1.00 0.23 C ATOM 633 SG CYS A 42 -14.222 -10.265 1.730 1.00 0.22 S ATOM 0 H CYS A 42 -14.775 -6.313 -0.508 1.00 0.19 H new ATOM 0 HA CYS A 42 -12.512 -8.058 0.123 1.00 0.18 H new ATOM 0 HB2 CYS A 42 -13.592 -8.035 2.297 1.00 0.23 H new ATOM 0 HB3 CYS A 42 -15.189 -8.089 1.578 1.00 0.23 H new ATOM 0 HG CYS A 42 -15.453 -10.645 1.908 1.00 0.22 H new ATOM 639 N HIS A 43 -15.409 -9.238 -0.776 1.00 0.27 N ATOM 640 CA HIS A 43 -16.057 -10.057 -1.838 1.00 0.32 C ATOM 641 C HIS A 43 -16.232 -9.249 -3.118 1.00 0.38 C ATOM 642 O HIS A 43 -17.327 -8.846 -3.453 1.00 0.44 O ATOM 643 CB HIS A 43 -17.443 -10.492 -1.344 1.00 0.38 C ATOM 644 CG HIS A 43 -18.162 -9.294 -0.727 1.00 0.32 C ATOM 645 ND1 HIS A 43 -19.094 -8.640 -1.278 1.00 0.52 N ATOM 646 CD2 HIS A 43 -17.972 -8.681 0.496 1.00 0.08 C ATOM 647 CE1 HIS A 43 -19.492 -7.692 -0.517 1.00 0.45 C ATOM 648 NE2 HIS A 43 -18.827 -7.655 0.625 1.00 0.18 N ATOM 0 H HIS A 43 -15.973 -9.073 0.058 1.00 0.27 H new ATOM 0 HA HIS A 43 -15.425 -10.920 -2.049 1.00 0.32 H new ATOM 0 HB2 HIS A 43 -18.027 -10.893 -2.172 1.00 0.38 H new ATOM 0 HB3 HIS A 43 -17.345 -11.290 -0.608 1.00 0.38 H new ATOM 0 HD1 HIS A 43 -19.476 -8.841 -2.202 1.00 0.52 H new ATOM 0 HD2 HIS A 43 -17.245 -8.982 1.236 1.00 0.08 H new ATOM 0 HE1 HIS A 43 -20.280 -7.001 -0.777 1.00 0.45 H new ATOM 656 N GLY A 44 -15.146 -9.041 -3.809 1.00 0.40 N ATOM 657 CA GLY A 44 -15.215 -8.261 -5.075 1.00 0.46 C ATOM 658 C GLY A 44 -16.144 -7.053 -4.928 1.00 0.49 C ATOM 659 O GLY A 44 -16.658 -6.550 -5.906 1.00 0.61 O ATOM 0 H GLY A 44 -14.217 -9.376 -3.553 1.00 0.40 H new ATOM 0 HA2 GLY A 44 -14.216 -7.924 -5.353 1.00 0.46 H new ATOM 0 HA3 GLY A 44 -15.571 -8.902 -5.882 1.00 0.46 H new ATOM 663 N GLN A 45 -16.346 -6.607 -3.712 1.00 0.39 N ATOM 664 CA GLN A 45 -17.243 -5.434 -3.529 1.00 0.42 C ATOM 665 C GLN A 45 -16.831 -4.599 -2.324 1.00 0.39 C ATOM 666 O GLN A 45 -16.455 -5.129 -1.298 1.00 0.42 O ATOM 667 CB GLN A 45 -18.668 -5.953 -3.300 1.00 0.45 C ATOM 668 CG GLN A 45 -19.433 -5.955 -4.624 1.00 0.93 C ATOM 669 CD GLN A 45 -20.879 -6.389 -4.366 1.00 0.79 C ATOM 670 OE1 GLN A 45 -21.309 -7.441 -4.795 1.00 1.44 O ATOM 671 NE2 GLN A 45 -21.663 -5.609 -3.670 1.00 1.60 N ATOM 0 H GLN A 45 -15.939 -6.995 -2.861 1.00 0.39 H new ATOM 0 HA GLN A 45 -17.182 -4.805 -4.417 1.00 0.42 H new ATOM 0 HB2 GLN A 45 -18.636 -6.961 -2.885 1.00 0.45 H new ATOM 0 HB3 GLN A 45 -19.182 -5.325 -2.573 1.00 0.45 H new ATOM 0 HG2 GLN A 45 -19.413 -4.961 -5.072 1.00 0.93 H new ATOM 0 HG3 GLN A 45 -18.957 -6.633 -5.332 1.00 0.93 H new ATOM 0 HE21 GLN A 45 -21.310 -4.724 -3.306 1.00 1.60 H new ATOM 0 HE22 GLN A 45 -22.628 -5.885 -3.490 1.00 1.60 H new ATOM 680 N THR A 46 -16.898 -3.305 -2.477 1.00 0.33 N ATOM 681 CA THR A 46 -16.519 -2.417 -1.361 1.00 0.29 C ATOM 682 C THR A 46 -17.729 -2.078 -0.504 1.00 0.26 C ATOM 683 O THR A 46 -18.799 -2.629 -0.679 1.00 0.30 O ATOM 684 CB THR A 46 -16.019 -1.113 -1.953 1.00 0.31 C ATOM 685 OG1 THR A 46 -16.985 -0.738 -2.918 1.00 0.37 O ATOM 686 CG2 THR A 46 -14.740 -1.312 -2.752 1.00 0.45 C ATOM 0 H THR A 46 -17.200 -2.832 -3.329 1.00 0.33 H new ATOM 0 HA THR A 46 -15.766 -2.918 -0.753 1.00 0.29 H new ATOM 0 HB THR A 46 -15.850 -0.398 -1.148 1.00 0.31 H new ATOM 0 HG1 THR A 46 -16.717 0.106 -3.338 1.00 0.37 H new ATOM 0 HG21 THR A 46 -14.413 -0.355 -3.160 1.00 0.45 H new ATOM 0 HG22 THR A 46 -13.963 -1.713 -2.101 1.00 0.45 H new ATOM 0 HG23 THR A 46 -14.926 -2.010 -3.568 1.00 0.45 H new ATOM 694 N GLY A 47 -17.528 -1.179 0.415 1.00 0.20 N ATOM 695 CA GLY A 47 -18.662 -0.776 1.306 1.00 0.16 C ATOM 696 C GLY A 47 -18.187 -0.442 2.720 1.00 0.13 C ATOM 697 O GLY A 47 -17.006 -0.308 2.970 1.00 0.13 O ATOM 0 H GLY A 47 -16.641 -0.707 0.591 1.00 0.20 H new ATOM 0 HA2 GLY A 47 -19.168 0.090 0.879 1.00 0.16 H new ATOM 0 HA3 GLY A 47 -19.393 -1.583 1.350 1.00 0.16 H new ATOM 701 N MET A 48 -19.134 -0.322 3.617 1.00 0.11 N ATOM 702 CA MET A 48 -18.793 0.003 5.026 1.00 0.07 C ATOM 703 C MET A 48 -18.982 -1.212 5.920 1.00 0.09 C ATOM 704 O MET A 48 -19.892 -1.993 5.732 1.00 0.13 O ATOM 705 CB MET A 48 -19.727 1.122 5.495 1.00 0.04 C ATOM 706 CG MET A 48 -19.577 2.323 4.557 1.00 0.08 C ATOM 707 SD MET A 48 -20.010 3.955 5.214 1.00 0.17 S ATOM 708 CE MET A 48 -18.474 4.258 6.126 1.00 0.31 C ATOM 0 H MET A 48 -20.130 -0.436 3.428 1.00 0.11 H new ATOM 0 HA MET A 48 -17.750 0.314 5.084 1.00 0.07 H new ATOM 0 HB2 MET A 48 -20.760 0.774 5.498 1.00 0.04 H new ATOM 0 HB3 MET A 48 -19.485 1.411 6.518 1.00 0.04 H new ATOM 0 HG2 MET A 48 -18.541 2.360 4.220 1.00 0.08 H new ATOM 0 HG3 MET A 48 -20.192 2.141 3.676 1.00 0.08 H new ATOM 0 HE1 MET A 48 -18.528 5.230 6.617 1.00 0.31 H new ATOM 0 HE2 MET A 48 -18.337 3.479 6.876 1.00 0.31 H new ATOM 0 HE3 MET A 48 -17.632 4.247 5.434 1.00 0.31 H new ATOM 718 N PHE A 49 -18.114 -1.340 6.879 1.00 0.08 N ATOM 719 CA PHE A 49 -18.209 -2.490 7.801 1.00 0.10 C ATOM 720 C PHE A 49 -17.720 -2.061 9.187 1.00 0.08 C ATOM 721 O PHE A 49 -16.837 -1.232 9.287 1.00 0.10 O ATOM 722 CB PHE A 49 -17.286 -3.605 7.285 1.00 0.10 C ATOM 723 CG PHE A 49 -15.842 -3.118 7.303 1.00 0.09 C ATOM 724 CD1 PHE A 49 -15.447 -2.094 6.466 1.00 0.10 C ATOM 725 CD2 PHE A 49 -14.919 -3.645 8.191 1.00 0.07 C ATOM 726 CE1 PHE A 49 -14.172 -1.604 6.526 1.00 0.10 C ATOM 727 CE2 PHE A 49 -13.659 -3.138 8.243 1.00 0.08 C ATOM 728 CZ PHE A 49 -13.282 -2.133 7.416 1.00 0.09 C ATOM 0 H PHE A 49 -17.344 -0.696 7.061 1.00 0.08 H new ATOM 0 HA PHE A 49 -19.240 -2.839 7.858 1.00 0.10 H new ATOM 0 HB2 PHE A 49 -17.389 -4.494 7.907 1.00 0.10 H new ATOM 0 HB3 PHE A 49 -17.573 -3.890 6.273 1.00 0.10 H new ATOM 0 HD1 PHE A 49 -16.149 -1.677 5.759 1.00 0.10 H new ATOM 0 HD2 PHE A 49 -15.201 -4.459 8.842 1.00 0.07 H new ATOM 0 HE1 PHE A 49 -13.870 -0.800 5.871 1.00 0.10 H new ATOM 0 HE2 PHE A 49 -12.950 -3.541 8.951 1.00 0.08 H new ATOM 0 HZ PHE A 49 -12.274 -1.749 7.461 1.00 0.09 H new ATOM 738 N PRO A 50 -18.281 -2.610 10.240 1.00 0.10 N ATOM 739 CA PRO A 50 -17.847 -2.232 11.587 1.00 0.14 C ATOM 740 C PRO A 50 -16.363 -2.533 11.814 1.00 0.11 C ATOM 741 O PRO A 50 -15.911 -3.648 11.640 1.00 0.06 O ATOM 742 CB PRO A 50 -18.707 -3.076 12.532 1.00 0.20 C ATOM 743 CG PRO A 50 -19.693 -3.897 11.662 1.00 0.19 C ATOM 744 CD PRO A 50 -19.375 -3.605 10.197 1.00 0.14 C ATOM 0 HA PRO A 50 -17.966 -1.161 11.751 1.00 0.14 H new ATOM 0 HB2 PRO A 50 -18.081 -3.738 13.130 1.00 0.20 H new ATOM 0 HB3 PRO A 50 -19.251 -2.437 13.228 1.00 0.20 H new ATOM 0 HG2 PRO A 50 -19.591 -4.962 11.870 1.00 0.19 H new ATOM 0 HG3 PRO A 50 -20.723 -3.625 11.891 1.00 0.19 H new ATOM 0 HD2 PRO A 50 -19.067 -4.509 9.671 1.00 0.14 H new ATOM 0 HD3 PRO A 50 -20.247 -3.212 9.673 1.00 0.14 H new ATOM 752 N ARG A 51 -15.641 -1.518 12.200 1.00 0.15 N ATOM 753 CA ARG A 51 -14.186 -1.681 12.454 1.00 0.16 C ATOM 754 C ARG A 51 -13.950 -2.780 13.493 1.00 0.14 C ATOM 755 O ARG A 51 -12.933 -3.433 13.487 1.00 0.26 O ATOM 756 CB ARG A 51 -13.666 -0.314 12.977 1.00 0.26 C ATOM 757 CG ARG A 51 -12.828 -0.438 14.271 1.00 0.92 C ATOM 758 CD ARG A 51 -11.561 -1.261 14.025 1.00 1.31 C ATOM 759 NE ARG A 51 -10.378 -0.392 14.305 1.00 2.12 N ATOM 760 CZ ARG A 51 -9.387 -0.855 15.022 1.00 2.20 C ATOM 761 NH1 ARG A 51 -9.648 -1.606 16.056 1.00 2.41 N ATOM 762 NH2 ARG A 51 -8.167 -0.540 14.684 1.00 2.08 N ATOM 0 H ARG A 51 -16.001 -0.576 12.351 1.00 0.15 H new ATOM 0 HA ARG A 51 -13.659 -1.973 11.546 1.00 0.16 H new ATOM 0 HB2 ARG A 51 -13.061 0.158 12.203 1.00 0.26 H new ATOM 0 HB3 ARG A 51 -14.515 0.344 13.163 1.00 0.26 H new ATOM 0 HG2 ARG A 51 -12.557 0.555 14.630 1.00 0.92 H new ATOM 0 HG3 ARG A 51 -13.426 -0.908 15.052 1.00 0.92 H new ATOM 0 HD2 ARG A 51 -11.548 -2.140 14.669 1.00 1.31 H new ATOM 0 HD3 ARG A 51 -11.534 -1.619 12.996 1.00 1.31 H new ATOM 0 HE ARG A 51 -10.343 0.559 13.938 1.00 2.12 H new ATOM 0 HH11 ARG A 51 -10.615 -1.825 16.296 1.00 2.41 H new ATOM 0 HH12 ARG A 51 -8.885 -1.974 16.624 1.00 2.41 H new ATOM 0 HH21 ARG A 51 -8.000 0.057 13.874 1.00 2.08 H new ATOM 0 HH22 ARG A 51 -7.380 -0.891 15.230 1.00 2.08 H new ATOM 776 N ASN A 52 -14.918 -2.980 14.349 1.00 0.08 N ATOM 777 CA ASN A 52 -14.759 -4.031 15.392 1.00 0.14 C ATOM 778 C ASN A 52 -15.111 -5.423 14.894 1.00 0.17 C ATOM 779 O ASN A 52 -14.990 -6.382 15.628 1.00 0.22 O ATOM 780 CB ASN A 52 -15.685 -3.691 16.568 1.00 0.22 C ATOM 781 CG ASN A 52 -17.095 -4.214 16.271 1.00 2.99 C ATOM 782 OD1 ASN A 52 -17.928 -3.513 15.733 1.00 4.58 O ATOM 783 ND2 ASN A 52 -17.404 -5.439 16.604 1.00 3.70 N ATOM 0 H ASN A 52 -15.800 -2.468 14.370 1.00 0.08 H new ATOM 0 HA ASN A 52 -13.709 -4.044 15.684 1.00 0.14 H new ATOM 0 HB2 ASN A 52 -15.305 -4.139 17.486 1.00 0.22 H new ATOM 0 HB3 ASN A 52 -15.710 -2.613 16.726 1.00 0.22 H new ATOM 0 HD21 ASN A 52 -18.339 -5.799 16.412 1.00 3.70 H new ATOM 0 HD22 ASN A 52 -16.711 -6.035 17.056 1.00 3.70 H new ATOM 790 N TYR A 53 -15.515 -5.517 13.668 1.00 0.16 N ATOM 791 CA TYR A 53 -15.872 -6.857 13.132 1.00 0.21 C ATOM 792 C TYR A 53 -14.694 -7.441 12.371 1.00 0.23 C ATOM 793 O TYR A 53 -14.819 -8.409 11.647 1.00 0.30 O ATOM 794 CB TYR A 53 -17.090 -6.725 12.218 1.00 0.20 C ATOM 795 CG TYR A 53 -18.302 -7.261 12.967 1.00 0.17 C ATOM 796 CD1 TYR A 53 -18.825 -6.577 14.044 1.00 0.23 C ATOM 797 CD2 TYR A 53 -18.876 -8.452 12.590 1.00 0.13 C ATOM 798 CE1 TYR A 53 -19.908 -7.080 14.732 1.00 0.20 C ATOM 799 CE2 TYR A 53 -19.954 -8.954 13.273 1.00 0.19 C ATOM 800 CZ TYR A 53 -20.482 -8.273 14.352 1.00 0.20 C ATOM 801 OH TYR A 53 -21.567 -8.779 15.041 1.00 0.26 O ATOM 0 H TYR A 53 -15.614 -4.738 13.017 1.00 0.16 H new ATOM 0 HA TYR A 53 -16.116 -7.529 13.955 1.00 0.21 H new ATOM 0 HB2 TYR A 53 -17.245 -5.683 11.938 1.00 0.20 H new ATOM 0 HB3 TYR A 53 -16.935 -7.283 11.295 1.00 0.20 H new ATOM 0 HD1 TYR A 53 -18.383 -5.641 14.351 1.00 0.23 H new ATOM 0 HD2 TYR A 53 -18.474 -8.997 11.749 1.00 0.13 H new ATOM 0 HE1 TYR A 53 -20.309 -6.536 15.574 1.00 0.20 H new ATOM 0 HE2 TYR A 53 -20.394 -9.891 12.964 1.00 0.19 H new ATOM 0 HH TYR A 53 -21.844 -9.628 14.637 1.00 0.26 H new ATOM 811 N VAL A 54 -13.570 -6.811 12.554 1.00 0.18 N ATOM 812 CA VAL A 54 -12.328 -7.264 11.881 1.00 0.18 C ATOM 813 C VAL A 54 -11.176 -7.101 12.855 1.00 0.20 C ATOM 814 O VAL A 54 -11.349 -6.539 13.918 1.00 0.25 O ATOM 815 CB VAL A 54 -12.029 -6.392 10.663 1.00 0.15 C ATOM 816 CG1 VAL A 54 -13.036 -6.679 9.543 1.00 0.14 C ATOM 817 CG2 VAL A 54 -12.090 -4.914 11.043 1.00 0.14 C ATOM 0 H VAL A 54 -13.460 -5.990 13.150 1.00 0.18 H new ATOM 0 HA VAL A 54 -12.452 -8.300 11.567 1.00 0.18 H new ATOM 0 HB VAL A 54 -11.026 -6.628 10.308 1.00 0.15 H new ATOM 0 HG11 VAL A 54 -12.811 -6.050 8.681 1.00 0.14 H new ATOM 0 HG12 VAL A 54 -12.970 -7.728 9.254 1.00 0.14 H new ATOM 0 HG13 VAL A 54 -14.044 -6.463 9.896 1.00 0.14 H new ATOM 0 HG21 VAL A 54 -11.875 -4.304 10.166 1.00 0.14 H new ATOM 0 HG22 VAL A 54 -13.086 -4.675 11.416 1.00 0.14 H new ATOM 0 HG23 VAL A 54 -11.353 -4.707 11.819 1.00 0.14 H new ATOM 827 N THR A 55 -10.036 -7.589 12.487 1.00 0.22 N ATOM 828 CA THR A 55 -8.877 -7.456 13.390 1.00 0.28 C ATOM 829 C THR A 55 -7.618 -7.231 12.549 1.00 0.31 C ATOM 830 O THR A 55 -7.476 -7.824 11.499 1.00 0.25 O ATOM 831 CB THR A 55 -8.739 -8.753 14.178 1.00 0.21 C ATOM 832 OG1 THR A 55 -7.348 -8.946 14.357 1.00 0.17 O ATOM 833 CG2 THR A 55 -9.191 -9.933 13.329 1.00 0.18 C ATOM 0 H THR A 55 -9.857 -8.071 11.606 1.00 0.22 H new ATOM 0 HA THR A 55 -9.012 -6.616 14.071 1.00 0.28 H new ATOM 0 HB THR A 55 -9.318 -8.694 15.100 1.00 0.21 H new ATOM 0 HG1 THR A 55 -7.195 -9.771 14.863 1.00 0.17 H new ATOM 0 HG21 THR A 55 -9.088 -10.854 13.902 1.00 0.18 H new ATOM 0 HG22 THR A 55 -10.234 -9.798 13.044 1.00 0.18 H new ATOM 0 HG23 THR A 55 -8.575 -9.993 12.432 1.00 0.18 H new