USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 445 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 30 SER OG : rot 180:sc=-0.00353 USER MOD Set 1.2: A 35 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 5 ASN : amide:sc= -1.74 K(o=-25,f=-28!) USER MOD Set 2.2: A 6 HIS : no HD1:sc= -14.4! C(o=-25!,f=-28!) USER MOD Set 2.3: A 10 GLN :FLIP amide:sc= -9.06! C(o=-28!,f=-25!) USER MOD Set 2.4: A 13 THR OG1 : rot 117:sc= 0.583 USER MOD Single : A 1 ARG N :NH3+ -109:sc= 0.107 (180deg=0) USER MOD Single : A 7 GLN :FLIP amide:sc= -3.07! F(o=-6,f=-3.1!) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0937 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0478) USER MOD Single : A 16 THR OG1 : rot -46:sc= 0.996 USER MOD Single : A 18 SER OG : rot 180:sc= 0.11 USER MOD Single : A 22 SER OG : rot 76:sc= 0.468 USER MOD Single : A 23 SER OG : rot 180:sc= -0.823! USER MOD Single : A 25 TYR OH : rot -105:sc= 0.999 USER MOD Single : A 26 HIS : no HE2:sc= -4.7! C(o=-4.7!,f=-9.2!) USER MOD Single : A 27 LYS NZ :NH3+ -114:sc= 1.32 (180deg=-2.64!) USER MOD Single : A 28 GLN : amide:sc=-0.000627 K(o=-0.00063,f=-0.73) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.199 USER MOD Single : A 47 LYS NZ :NH3+ -157:sc= -0.0305 (180deg=-0.349) USER MOD Single : A 51 LYS NZ :NH3+ 169:sc=-0.00282 (180deg=-0.138) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= -0.327 USER MOD Single : A 61 ASN : amide:sc= -6! C(o=-6!,f=-10!) USER MOD Single : A 62 ASN : amide:sc= -0.266 X(o=-0.27,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.400 -0.155 0.073 1.00 0.44 N ATOM 2 CA ARG A 1 0.586 0.947 1.050 1.00 0.37 C ATOM 3 C ARG A 1 1.085 2.202 0.333 1.00 0.35 C ATOM 4 O ARG A 1 1.562 2.130 -0.782 1.00 0.52 O ATOM 5 CB ARG A 1 1.623 0.540 2.105 1.00 0.35 C ATOM 6 CG ARG A 1 1.511 1.471 3.317 1.00 1.15 C ATOM 7 CD ARG A 1 2.420 0.952 4.427 1.00 0.89 C ATOM 8 NE ARG A 1 1.583 0.323 5.488 1.00 0.51 N ATOM 9 CZ ARG A 1 0.989 -0.815 5.244 1.00 0.95 C ATOM 10 NH1 ARG A 1 1.713 -1.896 5.144 1.00 1.37 N ATOM 11 NH2 ARG A 1 -0.307 -0.831 5.113 1.00 1.20 N ATOM 0 H1 ARG A 1 -0.616 -0.335 -0.057 1.00 0.44 H new ATOM 0 H2 ARG A 1 0.824 0.114 -0.838 1.00 0.44 H new ATOM 0 H3 ARG A 1 0.862 -1.016 0.429 1.00 0.44 H new ATOM 0 HA ARG A 1 -0.371 1.151 1.530 1.00 0.37 H new ATOM 0 HB2 ARG A 1 1.460 -0.494 2.411 1.00 0.35 H new ATOM 0 HB3 ARG A 1 2.627 0.593 1.683 1.00 0.35 H new ATOM 0 HG2 ARG A 1 1.797 2.486 3.040 1.00 1.15 H new ATOM 0 HG3 ARG A 1 0.479 1.514 3.665 1.00 1.15 H new ATOM 0 HD2 ARG A 1 3.127 0.226 4.026 1.00 0.89 H new ATOM 0 HD3 ARG A 1 3.007 1.770 4.846 1.00 0.89 H new ATOM 0 HE ARG A 1 1.475 0.776 6.395 1.00 0.51 H new ATOM 0 HH11 ARG A 1 2.725 -1.844 5.256 1.00 1.37 H new ATOM 0 HH12 ARG A 1 1.266 -2.793 4.954 1.00 1.37 H new ATOM 0 HH21 ARG A 1 -0.839 0.035 5.201 1.00 1.20 H new ATOM 0 HH22 ARG A 1 -0.790 -1.709 4.922 1.00 1.20 H new ATOM 27 N ILE A 2 0.968 3.329 0.991 1.00 0.18 N ATOM 28 CA ILE A 2 1.430 4.599 0.362 1.00 0.17 C ATOM 29 C ILE A 2 2.149 5.482 1.361 1.00 0.20 C ATOM 30 O ILE A 2 2.000 5.342 2.554 1.00 0.21 O ATOM 31 CB ILE A 2 0.203 5.368 -0.147 1.00 0.17 C ATOM 32 CG1 ILE A 2 -0.285 4.710 -1.431 1.00 0.22 C ATOM 33 CG2 ILE A 2 0.598 6.838 -0.466 1.00 0.19 C ATOM 34 CD1 ILE A 2 -1.564 5.402 -1.899 1.00 0.27 C ATOM 0 H ILE A 2 0.576 3.422 1.928 1.00 0.18 H new ATOM 0 HA ILE A 2 2.115 4.349 -0.448 1.00 0.17 H new ATOM 0 HB ILE A 2 -0.576 5.355 0.615 1.00 0.17 H new ATOM 0 HG12 ILE A 2 0.482 4.778 -2.202 1.00 0.22 H new ATOM 0 HG13 ILE A 2 -0.473 3.650 -1.261 1.00 0.22 H new ATOM 0 HG21 ILE A 2 -0.276 7.380 -0.827 1.00 0.19 H new ATOM 0 HG22 ILE A 2 0.975 7.318 0.437 1.00 0.19 H new ATOM 0 HG23 ILE A 2 1.373 6.848 -1.232 1.00 0.19 H new ATOM 0 HD11 ILE A 2 -1.916 4.933 -2.818 1.00 0.27 H new ATOM 0 HD12 ILE A 2 -2.330 5.311 -1.129 1.00 0.27 H new ATOM 0 HD13 ILE A 2 -1.360 6.457 -2.085 1.00 0.27 H new ATOM 46 N CYS A 3 2.905 6.388 0.822 1.00 0.23 N ATOM 47 CA CYS A 3 3.671 7.334 1.667 1.00 0.29 C ATOM 48 C CYS A 3 4.060 8.538 0.822 1.00 0.23 C ATOM 49 O CYS A 3 4.573 8.388 -0.269 1.00 0.24 O ATOM 50 CB CYS A 3 4.961 6.669 2.174 1.00 0.41 C ATOM 51 SG CYS A 3 4.839 5.105 3.082 1.00 0.24 S ATOM 0 H CYS A 3 3.026 6.515 -0.183 1.00 0.23 H new ATOM 0 HA CYS A 3 3.055 7.632 2.515 1.00 0.29 H new ATOM 0 HB2 CYS A 3 5.606 6.500 1.312 1.00 0.41 H new ATOM 0 HB3 CYS A 3 5.470 7.386 2.818 1.00 0.41 H new ATOM 56 N PHE A 4 3.808 9.706 1.330 1.00 0.24 N ATOM 57 CA PHE A 4 4.162 10.921 0.558 1.00 0.20 C ATOM 58 C PHE A 4 5.665 11.005 0.325 1.00 0.19 C ATOM 59 O PHE A 4 6.442 10.579 1.155 1.00 0.21 O ATOM 60 CB PHE A 4 3.709 12.141 1.358 1.00 0.26 C ATOM 61 CG PHE A 4 2.187 12.282 1.238 1.00 0.32 C ATOM 62 CD1 PHE A 4 1.574 12.389 -0.002 1.00 0.34 C ATOM 63 CD2 PHE A 4 1.397 12.188 2.367 1.00 0.45 C ATOM 64 CE1 PHE A 4 0.203 12.381 -0.106 1.00 0.36 C ATOM 65 CE2 PHE A 4 0.021 12.183 2.256 1.00 0.49 C ATOM 66 CZ PHE A 4 -0.571 12.274 1.015 1.00 0.39 C ATOM 0 H PHE A 4 3.376 9.872 2.239 1.00 0.24 H new ATOM 0 HA PHE A 4 3.670 10.884 -0.414 1.00 0.20 H new ATOM 0 HB2 PHE A 4 3.995 12.032 2.404 1.00 0.26 H new ATOM 0 HB3 PHE A 4 4.201 13.039 0.985 1.00 0.26 H new ATOM 0 HD1 PHE A 4 2.178 12.479 -0.892 1.00 0.34 H new ATOM 0 HD2 PHE A 4 1.858 12.118 3.341 1.00 0.45 H new ATOM 0 HE1 PHE A 4 -0.264 12.460 -1.077 1.00 0.36 H new ATOM 0 HE2 PHE A 4 -0.592 12.108 3.142 1.00 0.49 H new ATOM 0 HZ PHE A 4 -1.647 12.261 0.928 1.00 0.39 H new ATOM 76 N ASN A 5 6.039 11.561 -0.803 1.00 0.19 N ATOM 77 CA ASN A 5 7.493 11.681 -1.114 1.00 0.20 C ATOM 78 C ASN A 5 7.913 13.106 -1.472 1.00 0.22 C ATOM 79 O ASN A 5 8.710 13.289 -2.371 1.00 0.17 O ATOM 80 CB ASN A 5 7.795 10.786 -2.318 1.00 0.20 C ATOM 81 CG ASN A 5 6.923 11.230 -3.491 1.00 0.28 C ATOM 82 OD1 ASN A 5 7.128 12.278 -4.070 1.00 0.32 O ATOM 83 ND2 ASN A 5 5.939 10.467 -3.867 1.00 0.57 N ATOM 0 H ASN A 5 5.407 11.932 -1.512 1.00 0.19 H new ATOM 0 HA ASN A 5 8.045 11.387 -0.221 1.00 0.20 H new ATOM 0 HB2 ASN A 5 8.850 10.855 -2.584 1.00 0.20 H new ATOM 0 HB3 ASN A 5 7.595 9.743 -2.073 1.00 0.20 H new ATOM 0 HD21 ASN A 5 5.343 10.750 -4.645 1.00 0.57 H new ATOM 0 HD22 ASN A 5 5.763 9.586 -3.384 1.00 0.57 H new ATOM 90 N HIS A 6 7.382 14.083 -0.775 1.00 0.32 N ATOM 91 CA HIS A 6 7.766 15.492 -1.088 1.00 0.35 C ATOM 92 C HIS A 6 8.473 16.154 0.100 1.00 0.28 C ATOM 93 O HIS A 6 8.980 15.483 0.972 1.00 0.25 O ATOM 94 CB HIS A 6 6.503 16.279 -1.480 1.00 0.36 C ATOM 95 CG HIS A 6 5.272 15.625 -0.921 1.00 0.39 C ATOM 96 ND1 HIS A 6 4.494 16.107 -0.038 1.00 0.52 N ATOM 97 CD2 HIS A 6 4.708 14.470 -1.311 1.00 0.34 C ATOM 98 CE1 HIS A 6 3.495 15.331 0.133 1.00 0.55 C ATOM 99 NE2 HIS A 6 3.563 14.274 -0.653 1.00 0.43 N ATOM 0 H HIS A 6 6.711 13.967 -0.016 1.00 0.32 H new ATOM 0 HA HIS A 6 8.469 15.492 -1.921 1.00 0.35 H new ATOM 0 HB2 HIS A 6 6.577 17.302 -1.110 1.00 0.36 H new ATOM 0 HB3 HIS A 6 6.428 16.338 -2.566 1.00 0.36 H new ATOM 0 HD2 HIS A 6 5.121 13.798 -2.049 1.00 0.34 H new ATOM 0 HE1 HIS A 6 2.694 15.517 0.834 1.00 0.55 H new ATOM 0 HE2 HIS A 6 2.905 13.500 -0.737 1.00 0.43 H new ATOM 107 N GLN A 7 8.506 17.453 0.104 1.00 0.28 N ATOM 108 CA GLN A 7 9.177 18.170 1.217 1.00 0.24 C ATOM 109 C GLN A 7 8.494 19.507 1.502 1.00 0.16 C ATOM 110 O GLN A 7 8.199 20.261 0.597 1.00 0.28 O ATOM 111 CB GLN A 7 10.624 18.453 0.773 1.00 0.35 C ATOM 112 CG GLN A 7 11.609 17.529 1.500 1.00 0.11 C ATOM 113 CD GLN A 7 12.056 18.202 2.801 1.00 0.37 C ATOM 114 OE1 GLN A 7 11.254 19.052 3.381 1.00 0.42 O flip ATOM 115 NE2 GLN A 7 13.141 17.970 3.291 1.00 0.70 N flip ATOM 0 H GLN A 7 8.097 18.050 -0.615 1.00 0.28 H new ATOM 0 HA GLN A 7 9.134 17.560 2.119 1.00 0.24 H new ATOM 0 HB2 GLN A 7 10.713 18.311 -0.304 1.00 0.35 H new ATOM 0 HB3 GLN A 7 10.875 19.493 0.979 1.00 0.35 H new ATOM 0 HG2 GLN A 7 11.137 16.570 1.715 1.00 0.11 H new ATOM 0 HG3 GLN A 7 12.472 17.325 0.866 1.00 0.11 H new ATOM 0 HE21 GLN A 7 13.772 17.306 2.842 1.00 0.70 H new ATOM 0 HE22 GLN A 7 13.422 18.439 4.152 1.00 0.70 H new ATOM 124 N SER A 8 8.261 19.775 2.757 1.00 0.48 N ATOM 125 CA SER A 8 7.600 21.056 3.125 1.00 0.45 C ATOM 126 C SER A 8 6.283 21.244 2.369 1.00 0.36 C ATOM 127 O SER A 8 5.621 20.288 2.021 1.00 0.47 O ATOM 128 CB SER A 8 8.549 22.205 2.755 1.00 0.42 C ATOM 129 OG SER A 8 8.240 23.228 3.690 1.00 0.57 O ATOM 0 H SER A 8 8.499 19.165 3.539 1.00 0.48 H new ATOM 0 HA SER A 8 7.381 21.045 4.193 1.00 0.45 H new ATOM 0 HB2 SER A 8 9.593 21.899 2.830 1.00 0.42 H new ATOM 0 HB3 SER A 8 8.388 22.540 1.730 1.00 0.42 H new ATOM 0 HG SER A 8 8.810 24.007 3.522 1.00 0.57 H new ATOM 135 N SER A 9 5.933 22.482 2.129 1.00 0.31 N ATOM 136 CA SER A 9 4.665 22.765 1.400 1.00 0.21 C ATOM 137 C SER A 9 4.866 22.699 -0.115 1.00 0.14 C ATOM 138 O SER A 9 5.555 23.519 -0.688 1.00 0.13 O ATOM 139 CB SER A 9 4.213 24.182 1.774 1.00 0.10 C ATOM 140 OG SER A 9 2.973 23.986 2.436 1.00 1.25 O ATOM 0 H SER A 9 6.469 23.304 2.406 1.00 0.31 H new ATOM 0 HA SER A 9 3.921 22.018 1.678 1.00 0.21 H new ATOM 0 HB2 SER A 9 4.938 24.674 2.423 1.00 0.10 H new ATOM 0 HB3 SER A 9 4.098 24.810 0.891 1.00 0.10 H new ATOM 0 HG SER A 9 2.610 24.853 2.714 1.00 1.25 H new ATOM 146 N GLN A 10 4.250 21.726 -0.734 1.00 0.16 N ATOM 147 CA GLN A 10 4.390 21.587 -2.205 1.00 0.08 C ATOM 148 C GLN A 10 3.407 20.525 -2.744 1.00 0.12 C ATOM 149 O GLN A 10 3.072 19.595 -2.038 1.00 0.20 O ATOM 150 CB GLN A 10 5.826 21.115 -2.450 1.00 0.15 C ATOM 151 CG GLN A 10 5.968 19.682 -1.956 1.00 0.25 C ATOM 152 CD GLN A 10 5.672 18.721 -3.102 1.00 0.46 C ATOM 153 OE1 GLN A 10 4.700 17.868 -2.964 1.00 0.81 O flip ATOM 154 NE2 GLN A 10 6.319 18.740 -4.130 1.00 0.61 N flip ATOM 0 H GLN A 10 3.660 21.027 -0.283 1.00 0.16 H new ATOM 0 HA GLN A 10 4.174 22.529 -2.708 1.00 0.08 H new ATOM 0 HB2 GLN A 10 6.065 21.173 -3.512 1.00 0.15 H new ATOM 0 HB3 GLN A 10 6.530 21.764 -1.929 1.00 0.15 H new ATOM 0 HG2 GLN A 10 6.976 19.514 -1.577 1.00 0.25 H new ATOM 0 HG3 GLN A 10 5.282 19.501 -1.128 1.00 0.25 H new ATOM 0 HE21 GLN A 10 7.082 19.408 -4.240 1.00 0.61 H new ATOM 0 HE22 GLN A 10 6.099 18.088 -4.883 1.00 0.61 H new ATOM 163 N PRO A 11 2.953 20.672 -3.984 1.00 0.14 N ATOM 164 CA PRO A 11 2.014 19.704 -4.579 1.00 0.26 C ATOM 165 C PRO A 11 2.374 18.269 -4.190 1.00 0.25 C ATOM 166 O PRO A 11 3.181 17.621 -4.827 1.00 0.19 O ATOM 167 CB PRO A 11 2.157 19.934 -6.091 1.00 0.32 C ATOM 168 CG PRO A 11 2.821 21.324 -6.274 1.00 0.25 C ATOM 169 CD PRO A 11 3.340 21.770 -4.896 1.00 0.13 C ATOM 0 HA PRO A 11 0.990 19.844 -4.233 1.00 0.26 H new ATOM 0 HB2 PRO A 11 2.766 19.152 -6.545 1.00 0.32 H new ATOM 0 HB3 PRO A 11 1.183 19.904 -6.580 1.00 0.32 H new ATOM 0 HG2 PRO A 11 3.639 21.267 -6.992 1.00 0.25 H new ATOM 0 HG3 PRO A 11 2.102 22.044 -6.665 1.00 0.25 H new ATOM 0 HD2 PRO A 11 4.420 21.916 -4.906 1.00 0.13 H new ATOM 0 HD3 PRO A 11 2.894 22.716 -4.590 1.00 0.13 H new ATOM 177 N GLN A 12 1.740 17.811 -3.146 1.00 0.41 N ATOM 178 CA GLN A 12 1.990 16.428 -2.641 1.00 0.48 C ATOM 179 C GLN A 12 2.031 15.345 -3.720 1.00 0.43 C ATOM 180 O GLN A 12 1.176 15.240 -4.575 1.00 0.61 O ATOM 181 CB GLN A 12 0.891 16.072 -1.627 1.00 0.66 C ATOM 182 CG GLN A 12 -0.416 15.768 -2.359 1.00 0.76 C ATOM 183 CD GLN A 12 -1.598 16.276 -1.529 1.00 0.98 C ATOM 184 OE1 GLN A 12 -1.923 17.447 -1.544 1.00 1.52 O ATOM 185 NE2 GLN A 12 -2.268 15.429 -0.798 1.00 0.61 N ATOM 0 H GLN A 12 1.050 18.342 -2.614 1.00 0.41 H new ATOM 0 HA GLN A 12 2.984 16.444 -2.195 1.00 0.48 H new ATOM 0 HB2 GLN A 12 1.196 15.208 -1.036 1.00 0.66 H new ATOM 0 HB3 GLN A 12 0.744 16.899 -0.932 1.00 0.66 H new ATOM 0 HG2 GLN A 12 -0.415 16.245 -3.339 1.00 0.76 H new ATOM 0 HG3 GLN A 12 -0.510 14.695 -2.526 1.00 0.76 H new ATOM 0 HE21 GLN A 12 -1.999 14.445 -0.782 1.00 0.61 H new ATOM 0 HE22 GLN A 12 -3.061 15.750 -0.242 1.00 0.61 H new ATOM 194 N THR A 13 3.079 14.577 -3.640 1.00 0.29 N ATOM 195 CA THR A 13 3.294 13.457 -4.594 1.00 0.19 C ATOM 196 C THR A 13 3.293 12.167 -3.771 1.00 0.18 C ATOM 197 O THR A 13 3.686 12.195 -2.627 1.00 0.46 O ATOM 198 CB THR A 13 4.659 13.636 -5.267 1.00 0.08 C ATOM 199 OG1 THR A 13 5.387 14.498 -4.410 1.00 0.22 O ATOM 200 CG2 THR A 13 4.522 14.421 -6.576 1.00 0.30 C ATOM 0 H THR A 13 3.811 14.681 -2.938 1.00 0.29 H new ATOM 0 HA THR A 13 2.521 13.429 -5.362 1.00 0.19 H new ATOM 0 HB THR A 13 5.112 12.662 -5.451 1.00 0.08 H new ATOM 0 HG1 THR A 13 6.173 14.027 -4.063 1.00 0.22 H new ATOM 0 HG21 THR A 13 5.504 14.536 -7.036 1.00 0.30 H new ATOM 0 HG22 THR A 13 3.863 13.882 -7.257 1.00 0.30 H new ATOM 0 HG23 THR A 13 4.102 15.405 -6.368 1.00 0.30 H new ATOM 208 N THR A 14 2.861 11.063 -4.331 1.00 0.38 N ATOM 209 CA THR A 14 2.857 9.807 -3.508 1.00 0.31 C ATOM 210 C THR A 14 3.577 8.636 -4.155 1.00 0.31 C ATOM 211 O THR A 14 3.791 8.592 -5.351 1.00 0.50 O ATOM 212 CB THR A 14 1.403 9.404 -3.267 1.00 0.30 C ATOM 213 OG1 THR A 14 0.768 9.501 -4.531 1.00 0.34 O ATOM 214 CG2 THR A 14 0.711 10.448 -2.397 1.00 0.29 C ATOM 0 H THR A 14 2.521 10.973 -5.289 1.00 0.38 H new ATOM 0 HA THR A 14 3.394 10.031 -2.586 1.00 0.31 H new ATOM 0 HB THR A 14 1.355 8.419 -2.803 1.00 0.30 H new ATOM 0 HG1 THR A 14 -0.176 9.251 -4.443 1.00 0.34 H new ATOM 0 HG21 THR A 14 -0.325 10.153 -2.230 1.00 0.29 H new ATOM 0 HG22 THR A 14 1.226 10.523 -1.439 1.00 0.29 H new ATOM 0 HG23 THR A 14 0.737 11.415 -2.899 1.00 0.29 H new ATOM 222 N LYS A 15 3.937 7.709 -3.308 1.00 0.42 N ATOM 223 CA LYS A 15 4.647 6.493 -3.761 1.00 0.54 C ATOM 224 C LYS A 15 3.980 5.272 -3.138 1.00 0.61 C ATOM 225 O LYS A 15 3.752 5.236 -1.944 1.00 0.73 O ATOM 226 CB LYS A 15 6.104 6.562 -3.269 1.00 0.72 C ATOM 227 CG LYS A 15 7.020 6.888 -4.451 1.00 0.58 C ATOM 228 CD LYS A 15 8.475 6.898 -3.971 1.00 0.83 C ATOM 229 CE LYS A 15 9.221 5.710 -4.586 1.00 1.06 C ATOM 230 NZ LYS A 15 9.455 5.937 -6.040 1.00 2.31 N ATOM 0 H LYS A 15 3.762 7.751 -2.304 1.00 0.42 H new ATOM 0 HA LYS A 15 4.617 6.424 -4.848 1.00 0.54 H new ATOM 0 HB2 LYS A 15 6.203 7.324 -2.496 1.00 0.72 H new ATOM 0 HB3 LYS A 15 6.394 5.612 -2.820 1.00 0.72 H new ATOM 0 HG2 LYS A 15 6.890 6.149 -5.242 1.00 0.58 H new ATOM 0 HG3 LYS A 15 6.757 7.858 -4.874 1.00 0.58 H new ATOM 0 HD2 LYS A 15 8.958 7.832 -4.257 1.00 0.83 H new ATOM 0 HD3 LYS A 15 8.511 6.841 -2.883 1.00 0.83 H new ATOM 0 HE2 LYS A 15 10.174 5.568 -4.076 1.00 1.06 H new ATOM 0 HE3 LYS A 15 8.644 4.797 -4.443 1.00 1.06 H new ATOM 0 HZ1 LYS A 15 10.155 5.252 -6.390 1.00 2.31 H new ATOM 0 HZ2 LYS A 15 8.562 5.814 -6.559 1.00 2.31 H new ATOM 0 HZ3 LYS A 15 9.811 6.903 -6.188 1.00 2.31 H new ATOM 244 N THR A 16 3.671 4.298 -3.944 1.00 0.59 N ATOM 245 CA THR A 16 3.019 3.081 -3.394 1.00 0.74 C ATOM 246 C THR A 16 4.035 2.214 -2.666 1.00 1.03 C ATOM 247 O THR A 16 3.882 1.015 -2.553 1.00 2.66 O ATOM 248 CB THR A 16 2.444 2.291 -4.557 1.00 0.68 C ATOM 249 OG1 THR A 16 1.707 1.231 -3.975 1.00 1.37 O ATOM 250 CG2 THR A 16 3.577 1.614 -5.319 1.00 1.08 C ATOM 0 H THR A 16 3.840 4.291 -4.950 1.00 0.59 H new ATOM 0 HA THR A 16 2.239 3.371 -2.690 1.00 0.74 H new ATOM 0 HB THR A 16 1.863 2.941 -5.211 1.00 0.68 H new ATOM 0 HG1 THR A 16 2.238 0.815 -3.264 1.00 1.37 H new ATOM 0 HG21 THR A 16 3.166 1.047 -6.154 1.00 1.08 H new ATOM 0 HG22 THR A 16 4.264 2.371 -5.698 1.00 1.08 H new ATOM 0 HG23 THR A 16 4.113 0.940 -4.651 1.00 1.08 H new ATOM 258 N CYS A 17 5.041 2.869 -2.181 1.00 0.75 N ATOM 259 CA CYS A 17 6.130 2.170 -1.440 1.00 0.64 C ATOM 260 C CYS A 17 6.729 1.024 -2.257 1.00 0.62 C ATOM 261 O CYS A 17 6.072 0.424 -3.084 1.00 1.00 O ATOM 262 CB CYS A 17 5.563 1.618 -0.126 1.00 0.66 C ATOM 263 SG CYS A 17 5.467 2.766 1.273 1.00 0.67 S ATOM 0 H CYS A 17 5.163 3.878 -2.265 1.00 0.75 H new ATOM 0 HA CYS A 17 6.925 2.889 -1.244 1.00 0.64 H new ATOM 0 HB2 CYS A 17 4.560 1.238 -0.322 1.00 0.66 H new ATOM 0 HB3 CYS A 17 6.173 0.766 0.175 1.00 0.66 H new ATOM 268 N SER A 18 7.981 0.750 -2.008 1.00 0.21 N ATOM 269 CA SER A 18 8.663 -0.346 -2.747 1.00 0.22 C ATOM 270 C SER A 18 8.497 -1.680 -2.009 1.00 0.11 C ATOM 271 O SER A 18 8.112 -1.703 -0.858 1.00 0.27 O ATOM 272 CB SER A 18 10.154 0.005 -2.806 1.00 0.37 C ATOM 273 OG SER A 18 10.261 1.184 -2.020 1.00 0.43 O ATOM 0 H SER A 18 8.559 1.239 -1.325 1.00 0.21 H new ATOM 0 HA SER A 18 8.233 -0.448 -3.743 1.00 0.22 H new ATOM 0 HB2 SER A 18 10.770 -0.800 -2.404 1.00 0.37 H new ATOM 0 HB3 SER A 18 10.483 0.177 -3.831 1.00 0.37 H new ATOM 0 HG SER A 18 11.195 1.481 -2.002 1.00 0.43 H new ATOM 279 N PRO A 19 8.793 -2.773 -2.685 1.00 0.11 N ATOM 280 CA PRO A 19 8.672 -4.104 -2.074 1.00 0.24 C ATOM 281 C PRO A 19 9.472 -4.180 -0.777 1.00 0.33 C ATOM 282 O PRO A 19 10.449 -3.477 -0.608 1.00 0.33 O ATOM 283 CB PRO A 19 9.262 -5.072 -3.113 1.00 0.24 C ATOM 284 CG PRO A 19 9.643 -4.243 -4.365 1.00 0.18 C ATOM 285 CD PRO A 19 9.277 -2.778 -4.084 1.00 0.26 C ATOM 0 HA PRO A 19 7.638 -4.340 -1.822 1.00 0.24 H new ATOM 0 HB2 PRO A 19 10.138 -5.579 -2.709 1.00 0.24 H new ATOM 0 HB3 PRO A 19 8.537 -5.844 -3.371 1.00 0.24 H new ATOM 0 HG2 PRO A 19 10.708 -4.337 -4.577 1.00 0.18 H new ATOM 0 HG3 PRO A 19 9.110 -4.609 -5.243 1.00 0.18 H new ATOM 0 HD2 PRO A 19 10.140 -2.124 -4.207 1.00 0.26 H new ATOM 0 HD3 PRO A 19 8.508 -2.423 -4.770 1.00 0.26 H new ATOM 293 N GLY A 20 9.046 -5.029 0.113 1.00 0.51 N ATOM 294 CA GLY A 20 9.777 -5.155 1.404 1.00 0.66 C ATOM 295 C GLY A 20 9.408 -3.986 2.316 1.00 0.57 C ATOM 296 O GLY A 20 9.135 -4.169 3.485 1.00 0.67 O ATOM 0 H GLY A 20 8.233 -5.635 0.006 1.00 0.51 H new ATOM 0 HA2 GLY A 20 9.525 -6.100 1.886 1.00 0.66 H new ATOM 0 HA3 GLY A 20 10.852 -5.165 1.226 1.00 0.66 H new ATOM 300 N GLU A 21 9.408 -2.803 1.760 1.00 0.40 N ATOM 301 CA GLU A 21 9.060 -1.613 2.576 1.00 0.33 C ATOM 302 C GLU A 21 7.614 -1.711 3.057 1.00 0.33 C ATOM 303 O GLU A 21 6.692 -1.559 2.279 1.00 0.42 O ATOM 304 CB GLU A 21 9.203 -0.364 1.690 1.00 0.36 C ATOM 305 CG GLU A 21 9.962 0.730 2.444 1.00 0.31 C ATOM 306 CD GLU A 21 11.468 0.471 2.345 1.00 0.35 C ATOM 307 OE1 GLU A 21 11.824 -0.694 2.409 1.00 1.20 O ATOM 308 OE2 GLU A 21 12.176 1.454 2.208 1.00 0.53 O ATOM 0 H GLU A 21 9.633 -2.614 0.783 1.00 0.40 H new ATOM 0 HA GLU A 21 9.721 -1.556 3.441 1.00 0.33 H new ATOM 0 HB2 GLU A 21 9.733 -0.618 0.772 1.00 0.36 H new ATOM 0 HB3 GLU A 21 8.218 0.000 1.399 1.00 0.36 H new ATOM 0 HG2 GLU A 21 9.722 1.708 2.025 1.00 0.31 H new ATOM 0 HG3 GLU A 21 9.653 0.747 3.489 1.00 0.31 H new ATOM 315 N SER A 22 7.449 -1.973 4.327 1.00 0.31 N ATOM 316 CA SER A 22 6.074 -2.089 4.891 1.00 0.39 C ATOM 317 C SER A 22 5.792 -0.961 5.878 1.00 0.35 C ATOM 318 O SER A 22 5.105 -1.159 6.860 1.00 0.65 O ATOM 319 CB SER A 22 5.978 -3.426 5.640 1.00 0.46 C ATOM 320 OG SER A 22 6.695 -3.198 6.844 1.00 1.90 O ATOM 0 H SER A 22 8.206 -2.111 4.996 1.00 0.31 H new ATOM 0 HA SER A 22 5.349 -2.032 4.079 1.00 0.39 H new ATOM 0 HB2 SER A 22 4.941 -3.699 5.838 1.00 0.46 H new ATOM 0 HB3 SER A 22 6.417 -4.240 5.062 1.00 0.46 H new ATOM 0 HG SER A 22 6.149 -2.657 7.452 1.00 1.90 H new ATOM 326 N SER A 23 6.322 0.203 5.607 1.00 0.13 N ATOM 327 CA SER A 23 6.072 1.330 6.544 1.00 0.03 C ATOM 328 C SER A 23 6.365 2.687 5.920 1.00 0.10 C ATOM 329 O SER A 23 7.007 2.792 4.896 1.00 0.34 O ATOM 330 CB SER A 23 7.002 1.171 7.749 1.00 0.10 C ATOM 331 OG SER A 23 7.259 2.503 8.164 1.00 0.09 O ATOM 0 H SER A 23 6.903 0.417 4.797 1.00 0.13 H new ATOM 0 HA SER A 23 5.018 1.298 6.819 1.00 0.03 H new ATOM 0 HB2 SER A 23 6.531 0.590 8.542 1.00 0.10 H new ATOM 0 HB3 SER A 23 7.922 0.653 7.477 1.00 0.10 H new ATOM 0 HG SER A 23 7.854 2.494 8.943 1.00 0.09 H new ATOM 337 N CYS A 24 5.877 3.697 6.581 1.00 0.10 N ATOM 338 CA CYS A 24 6.081 5.087 6.103 1.00 0.04 C ATOM 339 C CYS A 24 6.948 5.831 7.113 1.00 0.08 C ATOM 340 O CYS A 24 6.883 5.544 8.294 1.00 0.18 O ATOM 341 CB CYS A 24 4.718 5.778 6.061 1.00 0.09 C ATOM 342 SG CYS A 24 3.624 5.499 4.644 1.00 0.39 S ATOM 0 H CYS A 24 5.339 3.615 7.443 1.00 0.10 H new ATOM 0 HA CYS A 24 6.554 5.084 5.121 1.00 0.04 H new ATOM 0 HB2 CYS A 24 4.174 5.483 6.958 1.00 0.09 H new ATOM 0 HB3 CYS A 24 4.893 6.851 6.133 1.00 0.09 H new ATOM 347 N TYR A 25 7.740 6.765 6.647 1.00 0.24 N ATOM 348 CA TYR A 25 8.605 7.521 7.599 1.00 0.28 C ATOM 349 C TYR A 25 8.488 9.017 7.405 1.00 0.25 C ATOM 350 O TYR A 25 8.524 9.520 6.294 1.00 0.26 O ATOM 351 CB TYR A 25 10.073 7.123 7.407 1.00 0.32 C ATOM 352 CG TYR A 25 10.673 7.845 6.198 1.00 0.33 C ATOM 353 CD1 TYR A 25 11.157 9.134 6.322 1.00 2.17 C ATOM 354 CD2 TYR A 25 10.756 7.217 4.975 1.00 2.61 C ATOM 355 CE1 TYR A 25 11.716 9.780 5.238 1.00 2.09 C ATOM 356 CE2 TYR A 25 11.316 7.863 3.891 1.00 2.70 C ATOM 357 CZ TYR A 25 11.799 9.149 4.014 1.00 0.47 C ATOM 358 OH TYR A 25 12.355 9.794 2.927 1.00 0.57 O ATOM 0 H TYR A 25 7.824 7.032 5.666 1.00 0.24 H new ATOM 0 HA TYR A 25 8.266 7.270 8.604 1.00 0.28 H new ATOM 0 HB2 TYR A 25 10.642 7.369 8.303 1.00 0.32 H new ATOM 0 HB3 TYR A 25 10.148 6.045 7.267 1.00 0.32 H new ATOM 0 HD1 TYR A 25 11.097 9.639 7.275 1.00 2.17 H new ATOM 0 HD2 TYR A 25 10.380 6.211 4.863 1.00 2.61 H new ATOM 0 HE1 TYR A 25 12.091 10.787 5.349 1.00 2.09 H new ATOM 0 HE2 TYR A 25 11.376 7.357 2.939 1.00 2.70 H new ATOM 0 HH TYR A 25 11.644 10.069 2.311 1.00 0.57 H new ATOM 368 N HIS A 26 8.335 9.690 8.514 1.00 0.21 N ATOM 369 CA HIS A 26 8.210 11.161 8.484 1.00 0.19 C ATOM 370 C HIS A 26 9.358 11.776 9.272 1.00 0.16 C ATOM 371 O HIS A 26 9.385 11.723 10.486 1.00 0.16 O ATOM 372 CB HIS A 26 6.896 11.560 9.166 1.00 0.25 C ATOM 373 CG HIS A 26 6.824 13.085 9.224 1.00 0.22 C ATOM 374 ND1 HIS A 26 6.186 13.762 10.084 1.00 0.24 N ATOM 375 CD2 HIS A 26 7.420 14.015 8.405 1.00 0.18 C ATOM 376 CE1 HIS A 26 6.335 15.017 9.868 1.00 0.21 C ATOM 377 NE2 HIS A 26 7.107 15.253 8.819 1.00 0.17 N ATOM 0 H HIS A 26 8.292 9.272 9.444 1.00 0.21 H new ATOM 0 HA HIS A 26 8.229 11.510 7.451 1.00 0.19 H new ATOM 0 HB2 HIS A 26 6.046 11.161 8.613 1.00 0.25 H new ATOM 0 HB3 HIS A 26 6.848 11.140 10.171 1.00 0.25 H new ATOM 0 HD1 HIS A 26 5.631 13.364 10.842 1.00 0.24 H new ATOM 0 HD2 HIS A 26 8.046 13.784 7.556 1.00 0.18 H new ATOM 0 HE1 HIS A 26 5.884 15.791 10.471 1.00 0.21 H new ATOM 385 N LYS A 27 10.280 12.348 8.570 1.00 0.21 N ATOM 386 CA LYS A 27 11.438 12.971 9.248 1.00 0.18 C ATOM 387 C LYS A 27 11.192 14.464 9.424 1.00 0.16 C ATOM 388 O LYS A 27 11.070 15.181 8.454 1.00 0.37 O ATOM 389 CB LYS A 27 12.640 12.744 8.330 1.00 0.20 C ATOM 390 CG LYS A 27 13.818 12.155 9.121 1.00 0.61 C ATOM 391 CD LYS A 27 14.931 11.706 8.140 1.00 0.79 C ATOM 392 CE LYS A 27 15.987 12.811 7.936 1.00 1.28 C ATOM 393 NZ LYS A 27 15.720 13.557 6.676 1.00 2.53 N ATOM 0 H LYS A 27 10.284 12.412 7.552 1.00 0.21 H new ATOM 0 HA LYS A 27 11.604 12.541 10.236 1.00 0.18 H new ATOM 0 HB2 LYS A 27 12.364 12.068 7.520 1.00 0.20 H new ATOM 0 HB3 LYS A 27 12.938 13.687 7.871 1.00 0.20 H new ATOM 0 HG2 LYS A 27 14.210 12.898 9.816 1.00 0.61 H new ATOM 0 HG3 LYS A 27 13.481 11.307 9.717 1.00 0.61 H new ATOM 0 HD2 LYS A 27 15.414 10.807 8.523 1.00 0.79 H new ATOM 0 HD3 LYS A 27 14.487 11.445 7.180 1.00 0.79 H new ATOM 0 HE2 LYS A 27 15.973 13.497 8.783 1.00 1.28 H new ATOM 0 HE3 LYS A 27 16.983 12.369 7.901 1.00 1.28 H new ATOM 0 HZ1 LYS A 27 16.492 13.385 6.000 1.00 2.53 H new ATOM 0 HZ2 LYS A 27 14.821 13.233 6.265 1.00 2.53 H new ATOM 0 HZ3 LYS A 27 15.660 14.575 6.881 1.00 2.53 H new ATOM 407 N GLN A 28 11.120 14.902 10.661 1.00 0.24 N ATOM 408 CA GLN A 28 10.880 16.340 10.920 1.00 0.23 C ATOM 409 C GLN A 28 11.917 16.913 11.873 1.00 0.24 C ATOM 410 O GLN A 28 12.221 16.331 12.894 1.00 0.25 O ATOM 411 CB GLN A 28 9.497 16.471 11.566 1.00 0.37 C ATOM 412 CG GLN A 28 9.173 17.950 11.753 1.00 0.35 C ATOM 413 CD GLN A 28 8.944 18.236 13.239 1.00 1.93 C ATOM 414 OE1 GLN A 28 9.766 17.925 14.078 1.00 3.82 O ATOM 415 NE2 GLN A 28 7.840 18.829 13.605 1.00 2.03 N ATOM 0 H GLN A 28 11.218 14.320 11.493 1.00 0.24 H new ATOM 0 HA GLN A 28 10.943 16.888 9.980 1.00 0.23 H new ATOM 0 HB2 GLN A 28 8.742 15.997 10.939 1.00 0.37 H new ATOM 0 HB3 GLN A 28 9.481 15.958 12.527 1.00 0.37 H new ATOM 0 HG2 GLN A 28 9.991 18.563 11.375 1.00 0.35 H new ATOM 0 HG3 GLN A 28 8.285 18.214 11.179 1.00 0.35 H new ATOM 0 HE21 GLN A 28 7.146 19.092 12.905 1.00 2.03 H new ATOM 0 HE22 GLN A 28 7.671 19.029 14.591 1.00 2.03 H new ATOM 424 N TRP A 29 12.439 18.052 11.515 1.00 0.24 N ATOM 425 CA TRP A 29 13.456 18.692 12.377 1.00 0.27 C ATOM 426 C TRP A 29 13.750 20.107 11.893 1.00 0.25 C ATOM 427 O TRP A 29 13.638 20.390 10.723 1.00 0.35 O ATOM 428 CB TRP A 29 14.731 17.848 12.322 1.00 0.24 C ATOM 429 CG TRP A 29 15.587 18.222 11.104 1.00 0.13 C ATOM 430 CD1 TRP A 29 16.497 19.190 11.109 1.00 0.14 C ATOM 431 CD2 TRP A 29 15.609 17.594 9.930 1.00 0.11 C ATOM 432 NE1 TRP A 29 17.067 19.120 9.914 1.00 0.13 N ATOM 433 CE2 TRP A 29 16.579 18.156 9.115 1.00 0.15 C ATOM 434 CE3 TRP A 29 14.852 16.552 9.456 1.00 0.18 C ATOM 435 CZ2 TRP A 29 16.793 17.683 7.847 1.00 0.27 C ATOM 436 CZ3 TRP A 29 15.066 16.080 8.179 1.00 0.28 C ATOM 437 CH2 TRP A 29 16.036 16.646 7.375 1.00 0.33 C ATOM 0 H TRP A 29 12.203 18.562 10.664 1.00 0.24 H new ATOM 0 HA TRP A 29 13.086 18.753 13.400 1.00 0.27 H new ATOM 0 HB2 TRP A 29 15.308 17.995 13.235 1.00 0.24 H new ATOM 0 HB3 TRP A 29 14.470 16.791 12.276 1.00 0.24 H new ATOM 0 HD1 TRP A 29 16.722 19.880 11.909 1.00 0.14 H new ATOM 0 HE1 TRP A 29 17.817 19.748 9.624 1.00 0.13 H new ATOM 0 HE3 TRP A 29 14.093 16.104 10.080 1.00 0.18 H new ATOM 0 HZ2 TRP A 29 17.555 18.127 7.224 1.00 0.27 H new ATOM 0 HZ3 TRP A 29 14.470 15.261 7.804 1.00 0.28 H new ATOM 0 HH2 TRP A 29 16.197 16.270 6.375 1.00 0.33 H new ATOM 448 N SER A 30 14.100 20.973 12.809 1.00 0.49 N ATOM 449 CA SER A 30 14.403 22.377 12.415 1.00 0.47 C ATOM 450 C SER A 30 15.901 22.615 12.303 1.00 0.48 C ATOM 451 O SER A 30 16.695 21.954 12.940 1.00 0.47 O ATOM 452 CB SER A 30 13.838 23.313 13.488 1.00 0.42 C ATOM 453 OG SER A 30 13.472 24.480 12.767 1.00 0.75 O ATOM 0 H SER A 30 14.188 20.769 13.805 1.00 0.49 H new ATOM 0 HA SER A 30 13.952 22.568 11.441 1.00 0.47 H new ATOM 0 HB2 SER A 30 12.979 22.870 13.993 1.00 0.42 H new ATOM 0 HB3 SER A 30 14.580 23.534 14.256 1.00 0.42 H new ATOM 0 HG SER A 30 13.094 25.141 13.384 1.00 0.75 H new ATOM 459 N ASP A 31 16.250 23.570 11.491 1.00 0.54 N ATOM 460 CA ASP A 31 17.691 23.888 11.305 1.00 0.61 C ATOM 461 C ASP A 31 17.862 25.237 10.613 1.00 0.20 C ATOM 462 O ASP A 31 17.612 26.273 11.198 1.00 0.38 O ATOM 463 CB ASP A 31 18.313 22.797 10.424 1.00 1.07 C ATOM 464 CG ASP A 31 19.791 23.115 10.186 1.00 0.91 C ATOM 465 OD1 ASP A 31 20.311 23.890 10.971 1.00 1.01 O ATOM 466 OD2 ASP A 31 20.316 22.563 9.234 1.00 0.97 O ATOM 0 H ASP A 31 15.603 24.143 10.949 1.00 0.54 H new ATOM 0 HA ASP A 31 18.178 23.932 12.279 1.00 0.61 H new ATOM 0 HB2 ASP A 31 18.212 21.824 10.905 1.00 1.07 H new ATOM 0 HB3 ASP A 31 17.785 22.738 9.472 1.00 1.07 H new ATOM 471 N PHE A 32 18.286 25.200 9.378 1.00 0.43 N ATOM 472 CA PHE A 32 18.480 26.471 8.632 1.00 0.81 C ATOM 473 C PHE A 32 17.165 26.945 8.009 1.00 0.92 C ATOM 474 O PHE A 32 16.572 27.903 8.467 1.00 1.65 O ATOM 475 CB PHE A 32 19.507 26.217 7.517 1.00 1.50 C ATOM 476 CG PHE A 32 19.149 27.049 6.283 1.00 1.26 C ATOM 477 CD1 PHE A 32 19.051 28.425 6.369 1.00 2.68 C ATOM 478 CD2 PHE A 32 18.915 26.433 5.066 1.00 2.65 C ATOM 479 CE1 PHE A 32 18.725 29.174 5.258 1.00 3.43 C ATOM 480 CE2 PHE A 32 18.588 27.183 3.955 1.00 2.26 C ATOM 481 CZ PHE A 32 18.493 28.554 4.051 1.00 2.07 C ATOM 0 H PHE A 32 18.504 24.350 8.859 1.00 0.43 H new ATOM 0 HA PHE A 32 18.829 27.243 9.317 1.00 0.81 H new ATOM 0 HB2 PHE A 32 20.507 26.477 7.865 1.00 1.50 H new ATOM 0 HB3 PHE A 32 19.524 25.158 7.260 1.00 1.50 H new ATOM 0 HD1 PHE A 32 19.231 28.917 7.313 1.00 2.68 H new ATOM 0 HD2 PHE A 32 18.989 25.359 4.985 1.00 2.65 H new ATOM 0 HE1 PHE A 32 18.652 30.249 5.335 1.00 3.43 H new ATOM 0 HE2 PHE A 32 18.406 26.695 3.009 1.00 2.26 H new ATOM 0 HZ PHE A 32 18.237 29.141 3.181 1.00 2.07 H new ATOM 491 N ARG A 33 16.730 26.267 6.981 1.00 0.82 N ATOM 492 CA ARG A 33 15.459 26.674 6.327 1.00 0.80 C ATOM 493 C ARG A 33 14.325 26.733 7.343 1.00 0.77 C ATOM 494 O ARG A 33 13.247 27.204 7.044 1.00 1.18 O ATOM 495 CB ARG A 33 15.103 25.627 5.264 1.00 0.90 C ATOM 496 CG ARG A 33 14.834 26.333 3.934 1.00 1.67 C ATOM 497 CD ARG A 33 14.342 25.304 2.912 1.00 1.97 C ATOM 498 NE ARG A 33 15.420 24.302 2.683 1.00 1.34 N ATOM 499 CZ ARG A 33 15.706 23.932 1.466 1.00 1.44 C ATOM 500 NH1 ARG A 33 14.765 23.952 0.562 1.00 1.51 N ATOM 501 NH2 ARG A 33 16.924 23.549 1.195 1.00 2.29 N ATOM 0 H ARG A 33 17.196 25.458 6.571 1.00 0.82 H new ATOM 0 HA ARG A 33 15.589 27.661 5.882 1.00 0.80 H new ATOM 0 HB2 ARG A 33 15.919 24.913 5.152 1.00 0.90 H new ATOM 0 HB3 ARG A 33 14.224 25.061 5.573 1.00 0.90 H new ATOM 0 HG2 ARG A 33 14.088 27.116 4.068 1.00 1.67 H new ATOM 0 HG3 ARG A 33 15.742 26.816 3.574 1.00 1.67 H new ATOM 0 HD2 ARG A 33 13.440 24.812 3.276 1.00 1.97 H new ATOM 0 HD3 ARG A 33 14.080 25.797 1.976 1.00 1.97 H new ATOM 0 HE ARG A 33 15.931 23.908 3.473 1.00 1.34 H new ATOM 0 HH11 ARG A 33 13.823 24.254 0.813 1.00 1.51 H new ATOM 0 HH12 ARG A 33 14.971 23.666 -0.395 1.00 1.51 H new ATOM 0 HH21 ARG A 33 17.632 23.543 1.929 1.00 2.29 H new ATOM 0 HH22 ARG A 33 17.168 23.256 0.249 1.00 2.29 H new ATOM 515 N GLY A 34 14.595 26.251 8.526 1.00 0.56 N ATOM 516 CA GLY A 34 13.552 26.265 9.584 1.00 0.90 C ATOM 517 C GLY A 34 12.990 24.856 9.745 1.00 0.83 C ATOM 518 O GLY A 34 13.689 23.886 9.530 1.00 1.71 O ATOM 0 H GLY A 34 15.491 25.850 8.802 1.00 0.56 H new ATOM 0 HA2 GLY A 34 13.976 26.611 10.526 1.00 0.90 H new ATOM 0 HA3 GLY A 34 12.756 26.960 9.318 1.00 0.90 H new ATOM 522 N THR A 35 11.742 24.761 10.099 1.00 1.25 N ATOM 523 CA THR A 35 11.149 23.413 10.270 1.00 1.07 C ATOM 524 C THR A 35 11.247 22.602 8.979 1.00 0.87 C ATOM 525 O THR A 35 10.451 22.762 8.074 1.00 1.00 O ATOM 526 CB THR A 35 9.674 23.573 10.640 1.00 1.23 C ATOM 527 OG1 THR A 35 9.667 23.967 11.999 1.00 1.93 O ATOM 528 CG2 THR A 35 8.960 22.217 10.630 1.00 0.65 C ATOM 0 H THR A 35 11.116 25.547 10.275 1.00 1.25 H new ATOM 0 HA THR A 35 11.695 22.886 11.053 1.00 1.07 H new ATOM 0 HB THR A 35 9.194 24.264 9.948 1.00 1.23 H new ATOM 0 HG1 THR A 35 8.742 24.089 12.299 1.00 1.93 H new ATOM 0 HG21 THR A 35 7.912 22.356 10.896 1.00 0.65 H new ATOM 0 HG22 THR A 35 9.027 21.778 9.634 1.00 0.65 H new ATOM 0 HG23 THR A 35 9.433 21.552 11.352 1.00 0.65 H new ATOM 536 N ILE A 36 12.225 21.745 8.926 1.00 0.61 N ATOM 537 CA ILE A 36 12.415 20.901 7.717 1.00 0.46 C ATOM 538 C ILE A 36 11.633 19.593 7.870 1.00 0.33 C ATOM 539 O ILE A 36 11.571 19.039 8.950 1.00 0.41 O ATOM 540 CB ILE A 36 13.925 20.619 7.608 1.00 0.33 C ATOM 541 CG1 ILE A 36 14.587 21.611 6.659 1.00 0.41 C ATOM 542 CG2 ILE A 36 14.186 19.200 7.082 1.00 0.26 C ATOM 543 CD1 ILE A 36 16.021 21.828 7.129 1.00 0.81 C ATOM 0 H ILE A 36 12.904 21.592 9.672 1.00 0.61 H new ATOM 0 HA ILE A 36 12.051 21.401 6.820 1.00 0.46 H new ATOM 0 HB ILE A 36 14.346 20.720 8.608 1.00 0.33 H new ATOM 0 HG12 ILE A 36 14.574 21.228 5.638 1.00 0.41 H new ATOM 0 HG13 ILE A 36 14.041 22.554 6.653 1.00 0.41 H new ATOM 0 HG21 ILE A 36 15.260 19.029 7.015 1.00 0.26 H new ATOM 0 HG22 ILE A 36 13.744 18.473 7.763 1.00 0.26 H new ATOM 0 HG23 ILE A 36 13.739 19.090 6.094 1.00 0.26 H new ATOM 0 HD11 ILE A 36 16.518 22.535 6.465 1.00 0.81 H new ATOM 0 HD12 ILE A 36 16.015 22.225 8.144 1.00 0.81 H new ATOM 0 HD13 ILE A 36 16.556 20.879 7.114 1.00 0.81 H new ATOM 555 N ILE A 37 11.049 19.124 6.786 1.00 0.21 N ATOM 556 CA ILE A 37 10.274 17.851 6.873 1.00 0.12 C ATOM 557 C ILE A 37 10.515 16.933 5.684 1.00 0.11 C ATOM 558 O ILE A 37 10.027 17.176 4.596 1.00 0.25 O ATOM 559 CB ILE A 37 8.770 18.147 6.906 1.00 0.15 C ATOM 560 CG1 ILE A 37 8.358 18.615 8.299 1.00 0.22 C ATOM 561 CG2 ILE A 37 8.015 16.835 6.594 1.00 0.17 C ATOM 562 CD1 ILE A 37 7.129 19.523 8.182 1.00 0.32 C ATOM 0 H ILE A 37 11.077 19.562 5.865 1.00 0.21 H new ATOM 0 HA ILE A 37 10.612 17.358 7.785 1.00 0.12 H new ATOM 0 HB ILE A 37 8.535 18.924 6.178 1.00 0.15 H new ATOM 0 HG12 ILE A 37 8.132 17.757 8.932 1.00 0.22 H new ATOM 0 HG13 ILE A 37 9.179 19.153 8.773 1.00 0.22 H new ATOM 0 HG21 ILE A 37 6.941 17.020 6.612 1.00 0.17 H new ATOM 0 HG22 ILE A 37 8.305 16.474 5.607 1.00 0.17 H new ATOM 0 HG23 ILE A 37 8.266 16.084 7.343 1.00 0.17 H new ATOM 0 HD11 ILE A 37 6.830 19.860 9.174 1.00 0.32 H new ATOM 0 HD12 ILE A 37 7.372 20.387 7.563 1.00 0.32 H new ATOM 0 HD13 ILE A 37 6.309 18.969 7.725 1.00 0.32 H new ATOM 574 N GLU A 38 11.263 15.893 5.918 1.00 0.04 N ATOM 575 CA GLU A 38 11.543 14.937 4.825 1.00 0.13 C ATOM 576 C GLU A 38 10.509 13.823 4.938 1.00 0.13 C ATOM 577 O GLU A 38 9.919 13.654 5.986 1.00 0.13 O ATOM 578 CB GLU A 38 12.949 14.357 5.011 1.00 0.20 C ATOM 579 CG GLU A 38 13.811 14.717 3.801 1.00 0.32 C ATOM 580 CD GLU A 38 13.207 14.091 2.541 1.00 0.51 C ATOM 581 OE1 GLU A 38 13.095 12.876 2.540 1.00 1.62 O ATOM 582 OE2 GLU A 38 12.894 14.864 1.652 1.00 2.75 O ATOM 0 H GLU A 38 11.689 15.668 6.817 1.00 0.04 H new ATOM 0 HA GLU A 38 11.491 15.420 3.849 1.00 0.13 H new ATOM 0 HB2 GLU A 38 13.399 14.751 5.922 1.00 0.20 H new ATOM 0 HB3 GLU A 38 12.896 13.274 5.124 1.00 0.20 H new ATOM 0 HG2 GLU A 38 13.868 15.800 3.691 1.00 0.32 H new ATOM 0 HG3 GLU A 38 14.830 14.357 3.947 1.00 0.32 H new ATOM 589 N ARG A 39 10.289 13.078 3.897 1.00 0.16 N ATOM 590 CA ARG A 39 9.273 12.000 4.024 1.00 0.15 C ATOM 591 C ARG A 39 9.464 10.909 2.962 1.00 0.17 C ATOM 592 O ARG A 39 10.204 11.086 2.013 1.00 0.21 O ATOM 593 CB ARG A 39 7.899 12.662 3.831 1.00 0.09 C ATOM 594 CG ARG A 39 8.031 13.786 2.792 1.00 0.17 C ATOM 595 CD ARG A 39 6.640 14.302 2.405 1.00 0.19 C ATOM 596 NE ARG A 39 6.154 15.233 3.461 1.00 0.16 N ATOM 597 CZ ARG A 39 5.752 16.433 3.129 1.00 0.11 C ATOM 598 NH1 ARG A 39 6.628 17.398 3.073 1.00 0.16 N ATOM 599 NH2 ARG A 39 4.488 16.628 2.869 1.00 0.34 N ATOM 0 H ARG A 39 10.750 13.161 2.991 1.00 0.16 H new ATOM 0 HA ARG A 39 9.366 11.520 4.998 1.00 0.15 H new ATOM 0 HB2 ARG A 39 7.169 11.925 3.498 1.00 0.09 H new ATOM 0 HB3 ARG A 39 7.538 13.064 4.778 1.00 0.09 H new ATOM 0 HG2 ARG A 39 8.631 14.600 3.198 1.00 0.17 H new ATOM 0 HG3 ARG A 39 8.551 13.417 1.908 1.00 0.17 H new ATOM 0 HD2 ARG A 39 6.683 14.814 1.443 1.00 0.19 H new ATOM 0 HD3 ARG A 39 5.948 13.468 2.292 1.00 0.19 H new ATOM 0 HE ARG A 39 6.135 14.937 4.437 1.00 0.16 H new ATOM 0 HH11 ARG A 39 7.608 17.210 3.286 1.00 0.16 H new ATOM 0 HH12 ARG A 39 6.333 18.340 2.816 1.00 0.16 H new ATOM 0 HH21 ARG A 39 3.830 15.851 2.926 1.00 0.34 H new ATOM 0 HH22 ARG A 39 4.158 17.558 2.609 1.00 0.34 H new ATOM 613 N GLY A 40 8.790 9.798 3.148 1.00 0.16 N ATOM 614 CA GLY A 40 8.918 8.679 2.158 1.00 0.16 C ATOM 615 C GLY A 40 8.727 7.314 2.840 1.00 0.14 C ATOM 616 O GLY A 40 8.302 7.242 3.976 1.00 0.18 O ATOM 0 H GLY A 40 8.164 9.618 3.933 1.00 0.16 H new ATOM 0 HA2 GLY A 40 8.177 8.801 1.368 1.00 0.16 H new ATOM 0 HA3 GLY A 40 9.899 8.719 1.684 1.00 0.16 H new ATOM 620 N CYS A 41 9.050 6.258 2.122 1.00 0.12 N ATOM 621 CA CYS A 41 8.898 4.883 2.701 1.00 0.11 C ATOM 622 C CYS A 41 10.259 4.268 3.057 1.00 0.07 C ATOM 623 O CYS A 41 11.139 4.186 2.221 1.00 0.38 O ATOM 624 CB CYS A 41 8.228 3.987 1.642 1.00 0.17 C ATOM 625 SG CYS A 41 7.244 2.577 2.222 1.00 0.39 S ATOM 0 H CYS A 41 9.409 6.290 1.168 1.00 0.12 H new ATOM 0 HA CYS A 41 8.301 4.954 3.610 1.00 0.11 H new ATOM 0 HB2 CYS A 41 7.581 4.617 1.031 1.00 0.17 H new ATOM 0 HB3 CYS A 41 9.009 3.602 0.987 1.00 0.17 H new ATOM 630 N GLY A 42 10.403 3.845 4.297 1.00 0.29 N ATOM 631 CA GLY A 42 11.700 3.229 4.730 1.00 0.33 C ATOM 632 C GLY A 42 12.430 4.103 5.760 1.00 0.37 C ATOM 633 O GLY A 42 13.348 4.819 5.419 1.00 0.55 O ATOM 0 H GLY A 42 9.685 3.900 5.019 1.00 0.29 H new ATOM 0 HA2 GLY A 42 11.510 2.245 5.158 1.00 0.33 H new ATOM 0 HA3 GLY A 42 12.340 3.080 3.860 1.00 0.33 H new ATOM 637 N CYS A 43 12.017 3.999 6.999 1.00 0.36 N ATOM 638 CA CYS A 43 12.659 4.807 8.086 1.00 0.41 C ATOM 639 C CYS A 43 14.203 4.782 8.021 1.00 0.36 C ATOM 640 O CYS A 43 14.808 3.778 8.343 1.00 0.25 O ATOM 641 CB CYS A 43 12.240 4.182 9.425 1.00 0.55 C ATOM 642 SG CYS A 43 11.224 5.197 10.527 1.00 2.13 S ATOM 0 H CYS A 43 11.261 3.388 7.307 1.00 0.36 H new ATOM 0 HA CYS A 43 12.338 5.843 7.974 1.00 0.41 H new ATOM 0 HB2 CYS A 43 11.694 3.263 9.213 1.00 0.55 H new ATOM 0 HB3 CYS A 43 13.144 3.899 9.964 1.00 0.55 H new ATOM 647 N PRO A 44 14.834 5.873 7.590 1.00 0.46 N ATOM 648 CA PRO A 44 16.306 5.918 7.509 1.00 0.43 C ATOM 649 C PRO A 44 16.902 6.275 8.872 1.00 0.44 C ATOM 650 O PRO A 44 16.175 6.527 9.814 1.00 0.49 O ATOM 651 CB PRO A 44 16.596 7.083 6.551 1.00 0.47 C ATOM 652 CG PRO A 44 15.302 7.929 6.456 1.00 0.72 C ATOM 653 CD PRO A 44 14.173 7.111 7.100 1.00 0.62 C ATOM 0 HA PRO A 44 16.723 4.963 7.189 1.00 0.43 H new ATOM 0 HB2 PRO A 44 17.425 7.687 6.920 1.00 0.47 H new ATOM 0 HB3 PRO A 44 16.885 6.710 5.568 1.00 0.47 H new ATOM 0 HG2 PRO A 44 15.427 8.882 6.970 1.00 0.72 H new ATOM 0 HG3 PRO A 44 15.067 8.156 5.416 1.00 0.72 H new ATOM 0 HD2 PRO A 44 13.704 7.659 7.917 1.00 0.62 H new ATOM 0 HD3 PRO A 44 13.389 6.882 6.378 1.00 0.62 H new ATOM 661 N THR A 45 18.205 6.295 8.960 1.00 0.44 N ATOM 662 CA THR A 45 18.829 6.641 10.263 1.00 0.42 C ATOM 663 C THR A 45 18.925 8.155 10.389 1.00 0.40 C ATOM 664 O THR A 45 18.864 8.862 9.404 1.00 0.37 O ATOM 665 CB THR A 45 20.236 6.058 10.329 1.00 0.48 C ATOM 666 OG1 THR A 45 20.734 6.421 11.604 1.00 3.15 O ATOM 667 CG2 THR A 45 21.148 6.775 9.335 1.00 2.71 C ATOM 0 H THR A 45 18.852 6.090 8.199 1.00 0.44 H new ATOM 0 HA THR A 45 18.221 6.233 11.070 1.00 0.42 H new ATOM 0 HB THR A 45 20.211 4.987 10.129 1.00 0.48 H new ATOM 0 HG1 THR A 45 21.643 6.072 11.712 1.00 3.15 H new ATOM 0 HG21 THR A 45 22.151 6.351 9.390 1.00 2.71 H new ATOM 0 HG22 THR A 45 20.756 6.650 8.326 1.00 2.71 H new ATOM 0 HG23 THR A 45 21.189 7.837 9.579 1.00 2.71 H new ATOM 675 N VAL A 46 19.076 8.627 11.587 1.00 0.44 N ATOM 676 CA VAL A 46 19.175 10.099 11.765 1.00 0.43 C ATOM 677 C VAL A 46 19.964 10.468 13.011 1.00 0.36 C ATOM 678 O VAL A 46 20.551 9.626 13.665 1.00 0.49 O ATOM 679 CB VAL A 46 17.766 10.667 11.932 1.00 0.50 C ATOM 680 CG1 VAL A 46 16.964 10.462 10.645 1.00 0.96 C ATOM 681 CG2 VAL A 46 17.075 9.968 13.109 1.00 0.46 C ATOM 0 H VAL A 46 19.135 8.071 12.440 1.00 0.44 H new ATOM 0 HA VAL A 46 19.683 10.506 10.890 1.00 0.43 H new ATOM 0 HB VAL A 46 17.825 11.736 12.135 1.00 0.50 H new ATOM 0 HG11 VAL A 46 15.961 10.870 10.772 1.00 0.96 H new ATOM 0 HG12 VAL A 46 17.461 10.973 9.821 1.00 0.96 H new ATOM 0 HG13 VAL A 46 16.897 9.397 10.424 1.00 0.96 H new ATOM 0 HG21 VAL A 46 16.069 10.370 13.232 1.00 0.46 H new ATOM 0 HG22 VAL A 46 17.016 8.897 12.913 1.00 0.46 H new ATOM 0 HG23 VAL A 46 17.648 10.139 14.021 1.00 0.46 H new ATOM 691 N LYS A 47 19.943 11.737 13.311 1.00 0.31 N ATOM 692 CA LYS A 47 20.670 12.229 14.501 1.00 0.54 C ATOM 693 C LYS A 47 19.685 12.404 15.667 1.00 0.56 C ATOM 694 O LYS A 47 18.509 12.612 15.446 1.00 0.60 O ATOM 695 CB LYS A 47 21.287 13.585 14.126 1.00 0.85 C ATOM 696 CG LYS A 47 22.574 13.335 13.337 1.00 1.09 C ATOM 697 CD LYS A 47 23.249 14.671 13.024 1.00 1.40 C ATOM 698 CE LYS A 47 24.711 14.414 12.662 1.00 1.42 C ATOM 699 NZ LYS A 47 25.494 14.063 13.879 1.00 3.65 N ATOM 0 H LYS A 47 19.450 12.453 12.777 1.00 0.31 H new ATOM 0 HA LYS A 47 21.444 11.526 14.808 1.00 0.54 H new ATOM 0 HB2 LYS A 47 20.585 14.168 13.530 1.00 0.85 H new ATOM 0 HB3 LYS A 47 21.501 14.165 15.024 1.00 0.85 H new ATOM 0 HG2 LYS A 47 23.248 12.701 13.912 1.00 1.09 H new ATOM 0 HG3 LYS A 47 22.349 12.804 12.412 1.00 1.09 H new ATOM 0 HD2 LYS A 47 22.738 15.167 12.199 1.00 1.40 H new ATOM 0 HD3 LYS A 47 23.185 15.336 13.885 1.00 1.40 H new ATOM 0 HE2 LYS A 47 24.775 13.605 11.935 1.00 1.42 H new ATOM 0 HE3 LYS A 47 25.137 15.300 12.191 1.00 1.42 H new ATOM 0 HZ1 LYS A 47 26.500 14.269 13.716 1.00 3.65 H new ATOM 0 HZ2 LYS A 47 25.152 14.624 14.685 1.00 3.65 H new ATOM 0 HZ3 LYS A 47 25.377 13.051 14.087 1.00 3.65 H new ATOM 713 N PRO A 48 20.169 12.322 16.891 1.00 0.72 N ATOM 714 CA PRO A 48 19.297 12.477 18.068 1.00 0.90 C ATOM 715 C PRO A 48 18.436 13.745 18.007 1.00 1.27 C ATOM 716 O PRO A 48 17.264 13.710 18.319 1.00 3.46 O ATOM 717 CB PRO A 48 20.270 12.568 19.257 1.00 1.07 C ATOM 718 CG PRO A 48 21.692 12.256 18.732 1.00 1.05 C ATOM 719 CD PRO A 48 21.597 12.086 17.211 1.00 0.87 C ATOM 0 HA PRO A 48 18.593 11.648 18.138 1.00 0.90 H new ATOM 0 HB2 PRO A 48 20.237 13.563 19.702 1.00 1.07 H new ATOM 0 HB3 PRO A 48 19.987 11.861 20.037 1.00 1.07 H new ATOM 0 HG2 PRO A 48 22.379 13.063 18.985 1.00 1.05 H new ATOM 0 HG3 PRO A 48 22.081 11.349 19.195 1.00 1.05 H new ATOM 0 HD2 PRO A 48 22.241 12.797 16.693 1.00 0.87 H new ATOM 0 HD3 PRO A 48 21.911 11.088 16.904 1.00 0.87 H new ATOM 727 N GLY A 49 19.031 14.833 17.603 1.00 0.99 N ATOM 728 CA GLY A 49 18.259 16.114 17.521 1.00 0.84 C ATOM 729 C GLY A 49 17.117 16.046 16.498 1.00 0.76 C ATOM 730 O GLY A 49 16.243 16.892 16.500 1.00 1.06 O ATOM 0 H GLY A 49 20.011 14.895 17.327 1.00 0.99 H new ATOM 0 HA2 GLY A 49 17.850 16.351 18.503 1.00 0.84 H new ATOM 0 HA3 GLY A 49 18.935 16.926 17.253 1.00 0.84 H new ATOM 734 N ILE A 50 17.136 15.053 15.652 1.00 0.37 N ATOM 735 CA ILE A 50 16.053 14.938 14.634 1.00 0.28 C ATOM 736 C ILE A 50 14.976 13.956 15.103 1.00 0.31 C ATOM 737 O ILE A 50 15.278 12.945 15.705 1.00 0.35 O ATOM 738 CB ILE A 50 16.702 14.455 13.336 1.00 0.23 C ATOM 739 CG1 ILE A 50 17.801 15.444 12.949 1.00 0.27 C ATOM 740 CG2 ILE A 50 15.656 14.433 12.207 1.00 0.22 C ATOM 741 CD1 ILE A 50 18.444 15.012 11.628 1.00 0.22 C ATOM 0 H ILE A 50 17.847 14.322 15.621 1.00 0.37 H new ATOM 0 HA ILE A 50 15.564 15.900 14.480 1.00 0.28 H new ATOM 0 HB ILE A 50 17.108 13.454 13.482 1.00 0.23 H new ATOM 0 HG12 ILE A 50 17.383 16.446 12.850 1.00 0.27 H new ATOM 0 HG13 ILE A 50 18.556 15.489 13.734 1.00 0.27 H new ATOM 0 HG21 ILE A 50 16.123 14.088 11.285 1.00 0.22 H new ATOM 0 HG22 ILE A 50 14.844 13.758 12.477 1.00 0.22 H new ATOM 0 HG23 ILE A 50 15.259 15.437 12.059 1.00 0.22 H new ATOM 0 HD11 ILE A 50 19.227 15.720 11.356 1.00 0.22 H new ATOM 0 HD12 ILE A 50 18.877 14.018 11.742 1.00 0.22 H new ATOM 0 HD13 ILE A 50 17.686 14.990 10.845 1.00 0.22 H new ATOM 753 N LYS A 51 13.738 14.274 14.810 1.00 0.32 N ATOM 754 CA LYS A 51 12.626 13.379 15.233 1.00 0.40 C ATOM 755 C LYS A 51 12.127 12.504 14.086 1.00 0.37 C ATOM 756 O LYS A 51 11.499 12.982 13.162 1.00 0.70 O ATOM 757 CB LYS A 51 11.462 14.258 15.712 1.00 0.52 C ATOM 758 CG LYS A 51 11.909 15.077 16.927 1.00 0.77 C ATOM 759 CD LYS A 51 11.413 14.400 18.205 1.00 2.10 C ATOM 760 CE LYS A 51 11.997 15.129 19.419 1.00 2.23 C ATOM 761 NZ LYS A 51 11.452 16.513 19.515 1.00 0.42 N ATOM 0 H LYS A 51 13.455 15.110 14.299 1.00 0.32 H new ATOM 0 HA LYS A 51 12.995 12.724 16.022 1.00 0.40 H new ATOM 0 HB2 LYS A 51 11.140 14.923 14.910 1.00 0.52 H new ATOM 0 HB3 LYS A 51 10.606 13.636 15.974 1.00 0.52 H new ATOM 0 HG2 LYS A 51 12.996 15.160 16.944 1.00 0.77 H new ATOM 0 HG3 LYS A 51 11.513 16.091 16.862 1.00 0.77 H new ATOM 0 HD2 LYS A 51 10.324 14.420 18.243 1.00 2.10 H new ATOM 0 HD3 LYS A 51 11.713 13.352 18.216 1.00 2.10 H new ATOM 0 HE2 LYS A 51 11.762 14.576 20.329 1.00 2.23 H new ATOM 0 HE3 LYS A 51 13.083 15.165 19.340 1.00 2.23 H new ATOM 0 HZ1 LYS A 51 11.709 16.924 20.435 1.00 0.42 H new ATOM 0 HZ2 LYS A 51 11.850 17.096 18.751 1.00 0.42 H new ATOM 0 HZ3 LYS A 51 10.416 16.485 19.426 1.00 0.42 H new ATOM 775 N LEU A 52 12.419 11.236 14.176 1.00 0.77 N ATOM 776 CA LEU A 52 11.979 10.291 13.114 1.00 0.73 C ATOM 777 C LEU A 52 10.740 9.543 13.599 1.00 0.74 C ATOM 778 O LEU A 52 10.809 8.791 14.553 1.00 0.83 O ATOM 779 CB LEU A 52 13.122 9.291 12.862 1.00 0.70 C ATOM 780 CG LEU A 52 12.622 8.073 12.069 1.00 0.80 C ATOM 781 CD1 LEU A 52 11.931 8.533 10.784 1.00 0.77 C ATOM 782 CD2 LEU A 52 13.825 7.202 11.697 1.00 0.74 C ATOM 0 H LEU A 52 12.945 10.814 14.941 1.00 0.77 H new ATOM 0 HA LEU A 52 11.739 10.826 12.195 1.00 0.73 H new ATOM 0 HB2 LEU A 52 13.926 9.782 12.313 1.00 0.70 H new ATOM 0 HB3 LEU A 52 13.540 8.963 13.814 1.00 0.70 H new ATOM 0 HG LEU A 52 11.914 7.510 12.678 1.00 0.80 H new ATOM 0 HD11 LEU A 52 11.580 7.663 10.228 1.00 0.77 H new ATOM 0 HD12 LEU A 52 11.083 9.170 11.035 1.00 0.77 H new ATOM 0 HD13 LEU A 52 12.637 9.094 10.172 1.00 0.77 H new ATOM 0 HD21 LEU A 52 13.485 6.333 11.133 1.00 0.74 H new ATOM 0 HD22 LEU A 52 14.519 7.781 11.087 1.00 0.74 H new ATOM 0 HD23 LEU A 52 14.329 6.871 12.605 1.00 0.74 H new ATOM 794 N SER A 53 9.640 9.768 12.937 1.00 0.74 N ATOM 795 CA SER A 53 8.377 9.086 13.334 1.00 0.71 C ATOM 796 C SER A 53 7.839 8.251 12.179 1.00 0.59 C ATOM 797 O SER A 53 7.525 8.778 11.130 1.00 0.77 O ATOM 798 CB SER A 53 7.345 10.162 13.694 1.00 0.89 C ATOM 799 OG SER A 53 6.698 9.652 14.850 1.00 1.65 O ATOM 0 H SER A 53 9.561 10.396 12.137 1.00 0.74 H new ATOM 0 HA SER A 53 8.568 8.429 14.183 1.00 0.71 H new ATOM 0 HB2 SER A 53 7.823 11.121 13.896 1.00 0.89 H new ATOM 0 HB3 SER A 53 6.638 10.323 12.880 1.00 0.89 H new ATOM 0 HG SER A 53 6.016 10.288 15.150 1.00 1.65 H new ATOM 805 N CYS A 54 7.743 6.967 12.399 1.00 0.36 N ATOM 806 CA CYS A 54 7.228 6.068 11.329 1.00 0.44 C ATOM 807 C CYS A 54 5.908 5.420 11.726 1.00 0.39 C ATOM 808 O CYS A 54 5.713 5.041 12.863 1.00 0.37 O ATOM 809 CB CYS A 54 8.257 4.955 11.099 1.00 0.62 C ATOM 810 SG CYS A 54 9.386 5.128 9.695 1.00 1.37 S ATOM 0 H CYS A 54 7.998 6.504 13.271 1.00 0.36 H new ATOM 0 HA CYS A 54 7.065 6.662 10.430 1.00 0.44 H new ATOM 0 HB2 CYS A 54 8.859 4.863 12.003 1.00 0.62 H new ATOM 0 HB3 CYS A 54 7.715 4.017 10.980 1.00 0.62 H new ATOM 815 N CYS A 55 5.032 5.313 10.766 1.00 0.45 N ATOM 816 CA CYS A 55 3.706 4.695 11.033 1.00 0.44 C ATOM 817 C CYS A 55 3.374 3.698 9.928 1.00 0.45 C ATOM 818 O CYS A 55 3.666 3.932 8.771 1.00 0.43 O ATOM 819 CB CYS A 55 2.624 5.787 11.056 1.00 0.43 C ATOM 820 SG CYS A 55 2.957 7.343 10.188 1.00 0.52 S ATOM 0 H CYS A 55 5.179 5.628 9.807 1.00 0.45 H new ATOM 0 HA CYS A 55 3.738 4.184 11.995 1.00 0.44 H new ATOM 0 HB2 CYS A 55 1.712 5.361 10.637 1.00 0.43 H new ATOM 0 HB3 CYS A 55 2.414 6.026 12.099 1.00 0.43 H new ATOM 825 N GLU A 56 2.774 2.602 10.298 1.00 0.53 N ATOM 826 CA GLU A 56 2.423 1.588 9.271 1.00 0.56 C ATOM 827 C GLU A 56 1.024 1.814 8.723 1.00 0.54 C ATOM 828 O GLU A 56 0.104 1.079 9.023 1.00 1.02 O ATOM 829 CB GLU A 56 2.489 0.207 9.917 1.00 0.52 C ATOM 830 CG GLU A 56 3.958 -0.161 10.092 1.00 0.79 C ATOM 831 CD GLU A 56 4.068 -1.428 10.942 1.00 0.60 C ATOM 832 OE1 GLU A 56 3.409 -1.452 11.968 1.00 1.93 O ATOM 833 OE2 GLU A 56 4.805 -2.303 10.515 1.00 2.17 O ATOM 0 H GLU A 56 2.515 2.367 11.256 1.00 0.53 H new ATOM 0 HA GLU A 56 3.127 1.669 8.443 1.00 0.56 H new ATOM 0 HB2 GLU A 56 1.980 0.212 10.881 1.00 0.52 H new ATOM 0 HB3 GLU A 56 1.983 -0.530 9.293 1.00 0.52 H new ATOM 0 HG2 GLU A 56 4.422 -0.321 9.119 1.00 0.79 H new ATOM 0 HG3 GLU A 56 4.495 0.658 10.570 1.00 0.79 H new ATOM 840 N SER A 57 0.894 2.827 7.923 1.00 0.59 N ATOM 841 CA SER A 57 -0.439 3.123 7.338 1.00 0.54 C ATOM 842 C SER A 57 -0.316 4.030 6.117 1.00 0.56 C ATOM 843 O SER A 57 0.523 4.908 6.074 1.00 0.59 O ATOM 844 CB SER A 57 -1.283 3.837 8.401 1.00 0.50 C ATOM 845 OG SER A 57 -0.714 5.135 8.489 1.00 2.43 O ATOM 0 H SER A 57 1.645 3.460 7.649 1.00 0.59 H new ATOM 0 HA SER A 57 -0.904 2.188 7.026 1.00 0.54 H new ATOM 0 HB2 SER A 57 -2.333 3.882 8.111 1.00 0.50 H new ATOM 0 HB3 SER A 57 -1.239 3.318 9.358 1.00 0.50 H new ATOM 0 HG SER A 57 -1.203 5.662 9.154 1.00 2.43 H new ATOM 851 N GLU A 58 -1.157 3.801 5.148 1.00 0.60 N ATOM 852 CA GLU A 58 -1.105 4.640 3.924 1.00 0.68 C ATOM 853 C GLU A 58 -0.997 6.120 4.283 1.00 0.55 C ATOM 854 O GLU A 58 -1.375 6.523 5.364 1.00 0.43 O ATOM 855 CB GLU A 58 -2.412 4.438 3.145 1.00 0.81 C ATOM 856 CG GLU A 58 -2.405 3.067 2.472 1.00 2.03 C ATOM 857 CD GLU A 58 -3.799 2.777 1.908 1.00 1.96 C ATOM 858 OE1 GLU A 58 -4.709 3.482 2.316 1.00 0.76 O ATOM 859 OE2 GLU A 58 -3.874 1.869 1.098 1.00 4.09 O ATOM 0 H GLU A 58 -1.873 3.074 5.152 1.00 0.60 H new ATOM 0 HA GLU A 58 -0.235 4.349 3.335 1.00 0.68 H new ATOM 0 HB2 GLU A 58 -3.264 4.518 3.820 1.00 0.81 H new ATOM 0 HB3 GLU A 58 -2.524 5.221 2.395 1.00 0.81 H new ATOM 0 HG2 GLU A 58 -1.664 3.044 1.673 1.00 2.03 H new ATOM 0 HG3 GLU A 58 -2.123 2.297 3.190 1.00 2.03 H new ATOM 866 N VAL A 59 -0.486 6.886 3.347 1.00 0.59 N ATOM 867 CA VAL A 59 -0.318 8.358 3.547 1.00 0.50 C ATOM 868 C VAL A 59 -0.312 8.774 5.028 1.00 0.50 C ATOM 869 O VAL A 59 -1.326 9.168 5.567 1.00 0.65 O ATOM 870 CB VAL A 59 -1.489 9.057 2.833 1.00 0.55 C ATOM 871 CG1 VAL A 59 -1.247 9.041 1.310 1.00 0.47 C ATOM 872 CG2 VAL A 59 -2.802 8.327 3.158 1.00 0.65 C ATOM 0 H VAL A 59 -0.174 6.545 2.438 1.00 0.59 H new ATOM 0 HA VAL A 59 0.651 8.648 3.140 1.00 0.50 H new ATOM 0 HB VAL A 59 -1.559 10.089 3.176 1.00 0.55 H new ATOM 0 HG11 VAL A 59 -2.076 9.536 0.805 1.00 0.47 H new ATOM 0 HG12 VAL A 59 -0.319 9.566 1.084 1.00 0.47 H new ATOM 0 HG13 VAL A 59 -1.175 8.010 0.964 1.00 0.47 H new ATOM 0 HG21 VAL A 59 -3.629 8.824 2.651 1.00 0.65 H new ATOM 0 HG22 VAL A 59 -2.737 7.293 2.819 1.00 0.65 H new ATOM 0 HG23 VAL A 59 -2.972 8.346 4.235 1.00 0.65 H new ATOM 882 N CYS A 60 0.838 8.675 5.651 1.00 0.39 N ATOM 883 CA CYS A 60 0.938 9.060 7.093 1.00 0.38 C ATOM 884 C CYS A 60 2.233 9.830 7.361 1.00 0.27 C ATOM 885 O CYS A 60 2.807 9.745 8.429 1.00 0.39 O ATOM 886 CB CYS A 60 0.918 7.787 7.958 1.00 0.53 C ATOM 887 SG CYS A 60 2.496 6.954 8.257 1.00 0.69 S ATOM 0 H CYS A 60 1.705 8.347 5.226 1.00 0.39 H new ATOM 0 HA CYS A 60 0.093 9.701 7.343 1.00 0.38 H new ATOM 0 HB2 CYS A 60 0.485 8.044 8.925 1.00 0.53 H new ATOM 0 HB3 CYS A 60 0.244 7.071 7.487 1.00 0.53 H new ATOM 892 N ASN A 61 2.662 10.572 6.374 1.00 0.30 N ATOM 893 CA ASN A 61 3.913 11.368 6.523 1.00 0.20 C ATOM 894 C ASN A 61 3.829 12.644 5.706 1.00 0.12 C ATOM 895 O ASN A 61 4.153 12.665 4.544 1.00 0.17 O ATOM 896 CB ASN A 61 5.089 10.548 6.003 1.00 0.32 C ATOM 897 CG ASN A 61 4.644 9.675 4.825 1.00 0.40 C ATOM 898 OD1 ASN A 61 3.663 8.962 4.898 1.00 0.37 O ATOM 899 ND2 ASN A 61 5.344 9.693 3.724 1.00 0.54 N ATOM 0 H ASN A 61 2.198 10.660 5.470 1.00 0.30 H new ATOM 0 HA ASN A 61 4.046 11.616 7.576 1.00 0.20 H new ATOM 0 HB2 ASN A 61 5.895 11.212 5.689 1.00 0.32 H new ATOM 0 HB3 ASN A 61 5.486 9.920 6.801 1.00 0.32 H new ATOM 0 HD21 ASN A 61 5.066 9.111 2.933 1.00 0.54 H new ATOM 0 HD22 ASN A 61 6.169 10.289 3.654 1.00 0.54 H new ATOM 906 N ASN A 62 3.413 13.684 6.346 1.00 0.10 N ATOM 907 CA ASN A 62 3.295 14.981 5.632 1.00 0.20 C ATOM 908 C ASN A 62 4.562 15.813 5.804 1.00 0.24 C ATOM 909 O ASN A 62 5.577 15.199 6.095 1.00 0.21 O ATOM 910 CB ASN A 62 2.110 15.759 6.219 1.00 0.37 C ATOM 911 CG ASN A 62 1.406 16.511 5.090 1.00 2.14 C ATOM 912 OD1 ASN A 62 0.209 16.409 4.910 1.00 1.70 O ATOM 913 ND2 ASN A 62 2.117 17.269 4.301 1.00 4.62 N ATOM 914 OXT ASN A 62 4.448 17.017 5.640 1.00 0.35 O ATOM 0 H ASN A 62 3.148 13.700 7.331 1.00 0.10 H new ATOM 0 HA ASN A 62 3.145 14.786 4.570 1.00 0.20 H new ATOM 0 HB2 ASN A 62 1.415 15.076 6.708 1.00 0.37 H new ATOM 0 HB3 ASN A 62 2.457 16.459 6.979 1.00 0.37 H new ATOM 0 HD21 ASN A 62 1.667 17.773 3.537 1.00 4.62 H new ATOM 0 HD22 ASN A 62 3.122 17.357 4.449 1.00 4.62 H new TER 921 ASN A 62