USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 470 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 39 SER OG : rot 173:sc= 0.643 USER MOD Set 1.2: A 40 GLN : amide:sc= 1.16 K(o=2.3,f=-0.18) USER MOD Set 1.3: A 43 ASN : amide:sc= 0.508 K(o=2.3,f=0.12) USER MOD Set 2.1: A 26 GLN :FLIP amide:sc= 0.23 F(o=-4.5!,f=-1.4) USER MOD Set 2.2: A 55 GLN :FLIP amide:sc= -1.63! F(o=-2.9,f=-1.4!) USER MOD Set 3.1: A 21 ASN : amide:sc= -0.173 K(o=-0.87,f=-5.4!) USER MOD Set 3.2: A 52 ASN :FLIP amide:sc= -0.697 F(o=-4.7!,f=-0.87) USER MOD Single : A 1 VAL N :NH3+ 166:sc= -0.0227 (180deg=-0.296) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 4 LYS NZ :NH3+ 152:sc= 0.532 (180deg=-1.08!) USER MOD Single : A 6 ASN : amide:sc= -0.0161 X(o=-0.016,f=-0.11) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -162:sc= 0 (180deg=-0.653) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.172 USER MOD Single : A 23 ASN : amide:sc= 0.456 K(o=0.46,f=-3.7!) USER MOD Single : A 24 ASN : amide:sc=-0.00726 X(o=-0.0073,f=-0.00038) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 168:sc= 1.9 (180deg=1.61) USER MOD Single : A 33 SER OG : rot 82:sc= 1.27 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -87:sc= 0.762 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 164:sc= 1.05 (180deg=0.865) USER MOD Single : A 58 LYS NZ :NH3+ -162:sc= 0.512 (180deg=-0.115) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.626 -12.621 -15.664 1.00 0.00 N ATOM 2 CA VAL A 1 8.340 -11.863 -15.709 1.00 0.00 C ATOM 3 C VAL A 1 8.085 -11.388 -17.142 1.00 0.00 C ATOM 4 O VAL A 1 8.849 -10.589 -17.687 1.00 0.00 O ATOM 5 CB VAL A 1 8.407 -10.670 -14.730 1.00 0.00 C ATOM 6 CG1 VAL A 1 9.548 -9.705 -15.107 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.070 -9.909 -14.738 1.00 0.00 C ATOM 0 H1 VAL A 1 9.924 -12.740 -14.675 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.494 -13.555 -16.101 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.357 -12.096 -16.185 1.00 0.00 H new ATOM 0 HA VAL A 1 7.514 -12.506 -15.405 1.00 0.00 H new ATOM 0 HB VAL A 1 8.601 -11.064 -13.732 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.571 -8.875 -14.401 1.00 0.00 H new ATOM 0 HG12 VAL A 1 10.499 -10.236 -15.074 1.00 0.00 H new ATOM 0 HG13 VAL A 1 9.382 -9.320 -16.113 1.00 0.00 H new ATOM 0 HG21 VAL A 1 7.125 -9.069 -14.045 1.00 0.00 H new ATOM 0 HG22 VAL A 1 6.869 -9.538 -15.743 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.268 -10.580 -14.432 1.00 0.00 H new ATOM 17 N ASP A 2 7.009 -11.899 -17.750 1.00 0.00 N ATOM 18 CA ASP A 2 6.658 -11.530 -19.122 1.00 0.00 C ATOM 19 C ASP A 2 6.108 -10.101 -19.170 1.00 0.00 C ATOM 20 O ASP A 2 6.776 -9.193 -19.673 1.00 0.00 O ATOM 21 CB ASP A 2 5.625 -12.523 -19.681 1.00 0.00 C ATOM 22 CG ASP A 2 5.341 -12.217 -21.154 1.00 0.00 C ATOM 23 OD1 ASP A 2 6.123 -12.643 -21.989 1.00 0.00 O ATOM 24 OD2 ASP A 2 4.348 -11.560 -21.425 1.00 0.00 O ATOM 0 H ASP A 2 6.371 -12.565 -17.315 1.00 0.00 H new ATOM 0 HA ASP A 2 7.556 -11.570 -19.738 1.00 0.00 H new ATOM 0 HB2 ASP A 2 5.997 -13.542 -19.579 1.00 0.00 H new ATOM 0 HB3 ASP A 2 4.702 -12.462 -19.105 1.00 0.00 H new ATOM 29 N ASN A 3 4.890 -9.911 -18.642 1.00 0.00 N ATOM 30 CA ASN A 3 4.251 -8.594 -18.623 1.00 0.00 C ATOM 31 C ASN A 3 4.608 -7.835 -17.342 1.00 0.00 C ATOM 32 O ASN A 3 5.201 -6.752 -17.400 1.00 0.00 O ATOM 33 CB ASN A 3 2.723 -8.749 -18.725 1.00 0.00 C ATOM 34 CG ASN A 3 2.340 -9.452 -20.030 1.00 0.00 C ATOM 35 OD1 ASN A 3 2.819 -9.082 -21.104 1.00 0.00 O ATOM 36 ND2 ASN A 3 1.499 -10.448 -20.002 1.00 0.00 N ATOM 0 H ASN A 3 4.331 -10.654 -18.224 1.00 0.00 H new ATOM 0 HA ASN A 3 4.616 -8.024 -19.478 1.00 0.00 H new ATOM 0 HB2 ASN A 3 2.352 -9.321 -17.875 1.00 0.00 H new ATOM 0 HB3 ASN A 3 2.249 -7.769 -18.681 1.00 0.00 H new ATOM 0 HD21 ASN A 3 1.238 -10.920 -20.868 1.00 0.00 H new ATOM 0 HD22 ASN A 3 1.102 -10.755 -19.114 1.00 0.00 H new ATOM 43 N LYS A 4 4.238 -8.409 -16.190 1.00 0.00 N ATOM 44 CA LYS A 4 4.513 -7.783 -14.891 1.00 0.00 C ATOM 45 C LYS A 4 4.281 -8.780 -13.751 1.00 0.00 C ATOM 46 O LYS A 4 3.471 -9.701 -13.882 1.00 0.00 O ATOM 47 CB LYS A 4 3.601 -6.559 -14.700 1.00 0.00 C ATOM 48 CG LYS A 4 4.144 -5.662 -13.568 1.00 0.00 C ATOM 49 CD LYS A 4 4.148 -4.186 -14.014 1.00 0.00 C ATOM 50 CE LYS A 4 5.368 -3.901 -14.908 1.00 0.00 C ATOM 51 NZ LYS A 4 5.013 -4.128 -16.340 1.00 0.00 N ATOM 0 H LYS A 4 3.749 -9.302 -16.131 1.00 0.00 H new ATOM 0 HA LYS A 4 5.556 -7.468 -14.872 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.543 -5.991 -15.628 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.588 -6.884 -14.462 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.529 -5.778 -12.675 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.155 -5.972 -13.302 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.230 -3.961 -14.557 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.169 -3.535 -13.140 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.702 -2.873 -14.766 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.198 -4.548 -14.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.605 -3.523 -16.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.176 -5.126 -16.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.011 -3.894 -16.491 1.00 0.00 H new ATOM 65 N PHE A 5 4.998 -8.584 -12.635 1.00 0.00 N ATOM 66 CA PHE A 5 4.871 -9.470 -11.468 1.00 0.00 C ATOM 67 C PHE A 5 3.648 -9.097 -10.620 1.00 0.00 C ATOM 68 O PHE A 5 3.749 -8.838 -9.417 1.00 0.00 O ATOM 69 CB PHE A 5 6.168 -9.456 -10.624 1.00 0.00 C ATOM 70 CG PHE A 5 6.672 -8.036 -10.430 1.00 0.00 C ATOM 71 CD1 PHE A 5 7.508 -7.455 -11.395 1.00 0.00 C ATOM 72 CD2 PHE A 5 6.313 -7.305 -9.287 1.00 0.00 C ATOM 73 CE1 PHE A 5 7.981 -6.151 -11.221 1.00 0.00 C ATOM 74 CE2 PHE A 5 6.788 -5.999 -9.116 1.00 0.00 C ATOM 75 CZ PHE A 5 7.621 -5.423 -10.083 1.00 0.00 C ATOM 0 H PHE A 5 5.668 -7.824 -12.516 1.00 0.00 H new ATOM 0 HA PHE A 5 4.719 -10.487 -11.830 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.980 -9.916 -9.654 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.934 -10.054 -11.117 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.787 -8.016 -12.274 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.671 -7.749 -8.540 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.624 -5.706 -11.966 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.512 -5.435 -8.237 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.986 -4.415 -9.950 1.00 0.00 H new ATOM 85 N ASN A 6 2.484 -9.092 -11.273 1.00 0.00 N ATOM 86 CA ASN A 6 1.221 -8.770 -10.608 1.00 0.00 C ATOM 87 C ASN A 6 0.910 -9.775 -9.494 1.00 0.00 C ATOM 88 O ASN A 6 0.271 -9.424 -8.502 1.00 0.00 O ATOM 89 CB ASN A 6 0.075 -8.778 -11.629 1.00 0.00 C ATOM 90 CG ASN A 6 0.335 -7.755 -12.737 1.00 0.00 C ATOM 91 OD1 ASN A 6 0.647 -6.596 -12.460 1.00 0.00 O ATOM 92 ND2 ASN A 6 0.231 -8.119 -13.986 1.00 0.00 N ATOM 0 H ASN A 6 2.391 -9.308 -12.265 1.00 0.00 H new ATOM 0 HA ASN A 6 1.318 -7.778 -10.166 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -0.027 -9.773 -12.062 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -0.866 -8.550 -11.129 1.00 0.00 H new ATOM 0 HD21 ASN A 6 0.408 -7.444 -14.730 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.027 -9.078 -14.218 1.00 0.00 H new ATOM 99 N LYS A 7 1.343 -11.025 -9.681 1.00 0.00 N ATOM 100 CA LYS A 7 1.088 -12.087 -8.699 1.00 0.00 C ATOM 101 C LYS A 7 1.673 -11.732 -7.329 1.00 0.00 C ATOM 102 O LYS A 7 1.049 -11.990 -6.298 1.00 0.00 O ATOM 103 CB LYS A 7 1.700 -13.414 -9.185 1.00 0.00 C ATOM 104 CG LYS A 7 1.106 -13.824 -10.546 1.00 0.00 C ATOM 105 CD LYS A 7 -0.395 -14.132 -10.404 1.00 0.00 C ATOM 106 CE LYS A 7 -0.922 -14.753 -11.703 1.00 0.00 C ATOM 107 NZ LYS A 7 -2.365 -15.091 -11.542 1.00 0.00 N ATOM 0 H LYS A 7 1.870 -11.327 -10.500 1.00 0.00 H new ATOM 0 HA LYS A 7 0.008 -12.193 -8.597 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.782 -13.311 -9.271 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.512 -14.197 -8.450 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.253 -13.023 -11.270 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.629 -14.700 -10.929 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.558 -14.816 -9.571 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.944 -13.218 -10.178 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.791 -14.056 -12.531 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.352 -15.650 -11.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.723 -15.512 -12.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.478 -15.770 -10.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.902 -14.227 -11.328 1.00 0.00 H new ATOM 121 N GLU A 8 2.873 -11.146 -7.328 1.00 0.00 N ATOM 122 CA GLU A 8 3.544 -10.763 -6.079 1.00 0.00 C ATOM 123 C GLU A 8 2.763 -9.669 -5.344 1.00 0.00 C ATOM 124 O GLU A 8 2.725 -9.646 -4.110 1.00 0.00 O ATOM 125 CB GLU A 8 4.966 -10.271 -6.389 1.00 0.00 C ATOM 126 CG GLU A 8 5.733 -10.003 -5.083 1.00 0.00 C ATOM 127 CD GLU A 8 7.131 -9.458 -5.391 1.00 0.00 C ATOM 128 OE1 GLU A 8 7.217 -8.359 -5.920 1.00 0.00 O ATOM 129 OE2 GLU A 8 8.096 -10.144 -5.095 1.00 0.00 O ATOM 0 H GLU A 8 3.400 -10.926 -8.173 1.00 0.00 H new ATOM 0 HA GLU A 8 3.590 -11.638 -5.431 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.495 -11.016 -6.983 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.921 -9.360 -6.986 1.00 0.00 H new ATOM 0 HG2 GLU A 8 5.183 -9.288 -4.470 1.00 0.00 H new ATOM 0 HG3 GLU A 8 5.813 -10.923 -4.505 1.00 0.00 H new ATOM 136 N MET A 9 2.155 -8.765 -6.116 1.00 0.00 N ATOM 137 CA MET A 9 1.383 -7.650 -5.554 1.00 0.00 C ATOM 138 C MET A 9 0.249 -8.149 -4.656 1.00 0.00 C ATOM 139 O MET A 9 -0.164 -7.449 -3.729 1.00 0.00 O ATOM 140 CB MET A 9 0.816 -6.782 -6.687 1.00 0.00 C ATOM 141 CG MET A 9 1.976 -6.177 -7.487 1.00 0.00 C ATOM 142 SD MET A 9 1.333 -5.174 -8.847 1.00 0.00 S ATOM 143 CE MET A 9 2.932 -4.826 -9.621 1.00 0.00 C ATOM 0 H MET A 9 2.182 -8.782 -7.136 1.00 0.00 H new ATOM 0 HA MET A 9 2.055 -7.051 -4.940 1.00 0.00 H new ATOM 0 HB2 MET A 9 0.183 -7.383 -7.340 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.190 -5.990 -6.276 1.00 0.00 H new ATOM 0 HG2 MET A 9 2.598 -5.564 -6.835 1.00 0.00 H new ATOM 0 HG3 MET A 9 2.611 -6.971 -7.879 1.00 0.00 H new ATOM 0 HE1 MET A 9 2.834 -3.971 -10.290 1.00 0.00 H new ATOM 0 HE2 MET A 9 3.668 -4.601 -8.850 1.00 0.00 H new ATOM 0 HE3 MET A 9 3.258 -5.697 -10.190 1.00 0.00 H new ATOM 153 N ARG A 10 -0.248 -9.361 -4.936 1.00 0.00 N ATOM 154 CA ARG A 10 -1.336 -9.957 -4.148 1.00 0.00 C ATOM 155 C ARG A 10 -0.965 -10.031 -2.660 1.00 0.00 C ATOM 156 O ARG A 10 -1.844 -9.989 -1.793 1.00 0.00 O ATOM 157 CB ARG A 10 -1.651 -11.371 -4.665 1.00 0.00 C ATOM 158 CG ARG A 10 -2.169 -11.302 -6.111 1.00 0.00 C ATOM 159 CD ARG A 10 -2.472 -12.717 -6.625 1.00 0.00 C ATOM 160 NE ARG A 10 -3.616 -13.284 -5.908 1.00 0.00 N ATOM 161 CZ ARG A 10 -4.080 -14.510 -6.170 1.00 0.00 C ATOM 162 NH1 ARG A 10 -3.521 -15.254 -7.086 1.00 0.00 N ATOM 163 NH2 ARG A 10 -5.102 -14.969 -5.504 1.00 0.00 N ATOM 0 H ARG A 10 0.085 -9.948 -5.701 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.215 -9.322 -4.258 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.755 -11.991 -4.621 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.397 -11.843 -4.025 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.069 -10.689 -6.155 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.426 -10.825 -6.750 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.683 -12.685 -7.694 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.598 -13.355 -6.492 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.073 -12.726 -5.186 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.721 -14.901 -7.611 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.885 -16.188 -7.276 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.544 -14.393 -4.787 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.460 -15.904 -5.700 1.00 0.00 H new ATOM 177 N ASN A 11 0.340 -10.151 -2.379 1.00 0.00 N ATOM 178 CA ASN A 11 0.832 -10.244 -0.998 1.00 0.00 C ATOM 179 C ASN A 11 0.976 -8.858 -0.347 1.00 0.00 C ATOM 180 O ASN A 11 1.384 -8.758 0.815 1.00 0.00 O ATOM 181 CB ASN A 11 2.191 -10.964 -0.981 1.00 0.00 C ATOM 182 CG ASN A 11 2.056 -12.374 -1.561 1.00 0.00 C ATOM 183 OD1 ASN A 11 2.746 -12.722 -2.518 1.00 0.00 O ATOM 184 ND2 ASN A 11 1.209 -13.211 -1.030 1.00 0.00 N ATOM 0 H ASN A 11 1.072 -10.186 -3.088 1.00 0.00 H new ATOM 0 HA ASN A 11 0.100 -10.810 -0.422 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.919 -10.394 -1.559 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.568 -11.019 0.040 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.119 -14.154 -1.408 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.637 -12.923 -0.236 1.00 0.00 H new ATOM 191 N ALA A 12 0.636 -7.796 -1.090 1.00 0.00 N ATOM 192 CA ALA A 12 0.729 -6.427 -0.567 1.00 0.00 C ATOM 193 C ALA A 12 -0.022 -5.446 -1.477 1.00 0.00 C ATOM 194 O ALA A 12 0.539 -4.940 -2.457 1.00 0.00 O ATOM 195 CB ALA A 12 2.203 -6.005 -0.448 1.00 0.00 C ATOM 0 H ALA A 12 0.296 -7.858 -2.050 1.00 0.00 H new ATOM 0 HA ALA A 12 0.269 -6.406 0.421 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.260 -4.988 -0.059 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.722 -6.682 0.230 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.673 -6.045 -1.431 1.00 0.00 H new ATOM 201 N TYR A 13 -1.292 -5.180 -1.144 1.00 0.00 N ATOM 202 CA TYR A 13 -2.113 -4.257 -1.933 1.00 0.00 C ATOM 203 C TYR A 13 -3.354 -3.816 -1.138 1.00 0.00 C ATOM 204 O TYR A 13 -3.358 -2.733 -0.542 1.00 0.00 O ATOM 205 CB TYR A 13 -2.520 -4.925 -3.261 1.00 0.00 C ATOM 206 CG TYR A 13 -3.187 -3.912 -4.172 1.00 0.00 C ATOM 207 CD1 TYR A 13 -2.405 -3.093 -4.999 1.00 0.00 C ATOM 208 CD2 TYR A 13 -4.584 -3.797 -4.198 1.00 0.00 C ATOM 209 CE1 TYR A 13 -3.019 -2.164 -5.848 1.00 0.00 C ATOM 210 CE2 TYR A 13 -5.196 -2.866 -5.046 1.00 0.00 C ATOM 211 CZ TYR A 13 -4.414 -2.050 -5.870 1.00 0.00 C ATOM 212 OH TYR A 13 -5.019 -1.135 -6.708 1.00 0.00 O ATOM 0 H TYR A 13 -1.769 -5.588 -0.340 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.527 -3.365 -2.155 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.641 -5.343 -3.751 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.200 -5.754 -3.066 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.329 -3.179 -4.981 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.189 -4.427 -3.563 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.416 -1.535 -6.486 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.272 -2.778 -5.064 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.992 -1.186 -6.600 1.00 0.00 H new ATOM 222 N TRP A 14 -4.399 -4.658 -1.132 1.00 0.00 N ATOM 223 CA TRP A 14 -5.644 -4.348 -0.414 1.00 0.00 C ATOM 224 C TRP A 14 -5.385 -4.118 1.078 1.00 0.00 C ATOM 225 O TRP A 14 -6.132 -3.385 1.734 1.00 0.00 O ATOM 226 CB TRP A 14 -6.656 -5.495 -0.573 1.00 0.00 C ATOM 227 CG TRP A 14 -7.065 -5.638 -2.008 1.00 0.00 C ATOM 228 CD1 TRP A 14 -7.866 -4.779 -2.682 1.00 0.00 C ATOM 229 CD2 TRP A 14 -6.712 -6.692 -2.949 1.00 0.00 C ATOM 230 NE1 TRP A 14 -8.022 -5.238 -3.978 1.00 0.00 N ATOM 231 CE2 TRP A 14 -7.330 -6.414 -4.191 1.00 0.00 C ATOM 232 CE3 TRP A 14 -5.921 -7.851 -2.847 1.00 0.00 C ATOM 233 CZ2 TRP A 14 -7.171 -7.256 -5.292 1.00 0.00 C ATOM 234 CZ3 TRP A 14 -5.757 -8.701 -3.953 1.00 0.00 C ATOM 235 CH2 TRP A 14 -6.382 -8.404 -5.174 1.00 0.00 C ATOM 0 H TRP A 14 -4.406 -5.556 -1.615 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.050 -3.434 -0.847 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.216 -6.428 -0.219 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -7.534 -5.302 0.044 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.310 -3.883 -2.275 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -8.580 -4.765 -4.689 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.436 -8.089 -1.912 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.654 -7.022 -6.229 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.147 -9.588 -3.863 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -6.254 -9.061 -6.021 1.00 0.00 H new ATOM 246 N GLU A 15 -4.335 -4.762 1.606 1.00 0.00 N ATOM 247 CA GLU A 15 -3.984 -4.643 3.029 1.00 0.00 C ATOM 248 C GLU A 15 -3.784 -3.180 3.434 1.00 0.00 C ATOM 249 O GLU A 15 -4.159 -2.781 4.539 1.00 0.00 O ATOM 250 CB GLU A 15 -2.696 -5.430 3.318 1.00 0.00 C ATOM 251 CG GLU A 15 -2.931 -6.936 3.081 1.00 0.00 C ATOM 252 CD GLU A 15 -1.681 -7.768 3.433 1.00 0.00 C ATOM 253 OE1 GLU A 15 -0.583 -7.224 3.432 1.00 0.00 O ATOM 254 OE2 GLU A 15 -1.843 -8.952 3.681 1.00 0.00 O ATOM 0 H GLU A 15 -3.715 -5.370 1.071 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.809 -5.053 3.611 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.891 -5.074 2.675 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.380 -5.261 4.347 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.774 -7.273 3.684 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.198 -7.103 2.038 1.00 0.00 H new ATOM 261 N ILE A 16 -3.204 -2.387 2.532 1.00 0.00 N ATOM 262 CA ILE A 16 -2.973 -0.968 2.808 1.00 0.00 C ATOM 263 C ILE A 16 -4.309 -0.239 2.972 1.00 0.00 C ATOM 264 O ILE A 16 -4.469 0.587 3.874 1.00 0.00 O ATOM 265 CB ILE A 16 -2.156 -0.329 1.667 1.00 0.00 C ATOM 266 CG1 ILE A 16 -0.787 -1.032 1.557 1.00 0.00 C ATOM 267 CG2 ILE A 16 -1.947 1.172 1.948 1.00 0.00 C ATOM 268 CD1 ILE A 16 -0.035 -0.536 0.316 1.00 0.00 C ATOM 0 H ILE A 16 -2.888 -2.698 1.613 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.408 -0.879 3.736 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.699 -0.443 0.729 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.196 -0.836 2.452 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.928 -2.111 1.499 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.369 1.617 1.138 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.915 1.667 2.017 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.408 1.295 2.888 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.929 -1.040 0.250 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.621 -0.755 -0.576 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.122 0.540 0.392 1.00 0.00 H new ATOM 280 N ALA A 17 -5.255 -0.549 2.081 1.00 0.00 N ATOM 281 CA ALA A 17 -6.579 0.078 2.105 1.00 0.00 C ATOM 282 C ALA A 17 -7.404 -0.389 3.311 1.00 0.00 C ATOM 283 O ALA A 17 -8.313 0.319 3.752 1.00 0.00 O ATOM 284 CB ALA A 17 -7.329 -0.257 0.812 1.00 0.00 C ATOM 0 H ALA A 17 -5.128 -1.231 1.333 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.439 1.156 2.189 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.314 0.210 0.831 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.766 0.118 -0.043 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.442 -1.338 0.726 1.00 0.00 H new ATOM 290 N LEU A 18 -7.099 -1.590 3.812 1.00 0.00 N ATOM 291 CA LEU A 18 -7.830 -2.169 4.945 1.00 0.00 C ATOM 292 C LEU A 18 -7.761 -1.280 6.193 1.00 0.00 C ATOM 293 O LEU A 18 -8.748 -1.168 6.925 1.00 0.00 O ATOM 294 CB LEU A 18 -7.270 -3.565 5.265 1.00 0.00 C ATOM 295 CG LEU A 18 -8.172 -4.286 6.294 1.00 0.00 C ATOM 296 CD1 LEU A 18 -8.294 -5.773 5.926 1.00 0.00 C ATOM 297 CD2 LEU A 18 -7.567 -4.167 7.705 1.00 0.00 C ATOM 0 H LEU A 18 -6.350 -2.181 3.451 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.878 -2.246 4.657 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.206 -4.156 4.351 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.258 -3.476 5.659 1.00 0.00 H new ATOM 0 HG LEU A 18 -9.157 -3.820 6.281 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -8.930 -6.277 6.654 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -8.733 -5.867 4.933 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -7.305 -6.231 5.930 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.210 -4.678 8.421 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -6.577 -4.623 7.716 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.484 -3.115 7.978 1.00 0.00 H new ATOM 309 N LEU A 19 -6.598 -0.662 6.440 1.00 0.00 N ATOM 310 CA LEU A 19 -6.435 0.196 7.622 1.00 0.00 C ATOM 311 C LEU A 19 -7.373 1.421 7.514 1.00 0.00 C ATOM 312 O LEU A 19 -7.308 2.170 6.536 1.00 0.00 O ATOM 313 CB LEU A 19 -4.971 0.651 7.748 1.00 0.00 C ATOM 314 CG LEU A 19 -4.029 -0.460 8.316 1.00 0.00 C ATOM 315 CD1 LEU A 19 -4.605 -1.879 8.171 1.00 0.00 C ATOM 316 CD2 LEU A 19 -2.674 -0.401 7.589 1.00 0.00 C ATOM 0 H LEU A 19 -5.770 -0.737 5.849 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.699 -0.372 8.514 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.608 0.961 6.768 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.923 1.526 8.397 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.918 -0.261 9.382 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.901 -2.601 8.585 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.551 -1.944 8.709 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.772 -2.098 7.116 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.015 -1.175 7.983 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.826 -0.563 6.522 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.219 0.577 7.746 1.00 0.00 H new ATOM 328 N PRO A 20 -8.271 1.601 8.476 1.00 0.00 N ATOM 329 CA PRO A 20 -9.288 2.714 8.484 1.00 0.00 C ATOM 330 C PRO A 20 -8.877 4.050 9.144 1.00 0.00 C ATOM 331 O PRO A 20 -9.724 4.945 9.238 1.00 0.00 O ATOM 332 CB PRO A 20 -10.415 2.070 9.292 1.00 0.00 C ATOM 333 CG PRO A 20 -9.699 1.287 10.342 1.00 0.00 C ATOM 334 CD PRO A 20 -8.432 0.752 9.680 1.00 0.00 C ATOM 0 HA PRO A 20 -9.506 3.031 7.464 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -11.072 2.821 9.731 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -11.037 1.428 8.669 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -9.456 1.915 11.199 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -10.320 0.471 10.711 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.571 0.832 10.343 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.534 -0.301 9.416 1.00 0.00 H new ATOM 342 N ASN A 21 -7.637 4.195 9.644 1.00 0.00 N ATOM 343 CA ASN A 21 -7.251 5.446 10.335 1.00 0.00 C ATOM 344 C ASN A 21 -6.285 6.332 9.538 1.00 0.00 C ATOM 345 O ASN A 21 -5.942 7.426 9.999 1.00 0.00 O ATOM 346 CB ASN A 21 -6.637 5.104 11.702 1.00 0.00 C ATOM 347 CG ASN A 21 -5.464 4.141 11.544 1.00 0.00 C ATOM 348 OD1 ASN A 21 -4.939 3.962 10.443 1.00 0.00 O ATOM 349 ND2 ASN A 21 -5.023 3.501 12.590 1.00 0.00 N ATOM 0 H ASN A 21 -6.903 3.489 9.588 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.165 6.029 10.450 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.300 6.017 12.193 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.396 4.658 12.345 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.242 2.851 12.498 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.458 3.650 13.500 1.00 0.00 H new ATOM 356 N LEU A 22 -5.855 5.887 8.354 1.00 0.00 N ATOM 357 CA LEU A 22 -4.936 6.698 7.543 1.00 0.00 C ATOM 358 C LEU A 22 -5.707 7.703 6.697 1.00 0.00 C ATOM 359 O LEU A 22 -6.807 7.411 6.217 1.00 0.00 O ATOM 360 CB LEU A 22 -4.080 5.826 6.613 1.00 0.00 C ATOM 361 CG LEU A 22 -3.233 4.835 7.426 1.00 0.00 C ATOM 362 CD1 LEU A 22 -3.910 3.469 7.450 1.00 0.00 C ATOM 363 CD2 LEU A 22 -1.845 4.695 6.784 1.00 0.00 C ATOM 0 H LEU A 22 -6.119 4.992 7.941 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.281 7.223 8.238 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.724 5.281 5.923 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.429 6.459 6.010 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.133 5.209 8.445 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.303 2.772 8.028 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.895 3.559 7.908 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.017 3.098 6.431 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.246 3.992 7.362 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.952 4.327 5.763 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.351 5.666 6.770 1.00 0.00 H new ATOM 375 N ASN A 23 -5.111 8.888 6.517 1.00 0.00 N ATOM 376 CA ASN A 23 -5.738 9.952 5.713 1.00 0.00 C ATOM 377 C ASN A 23 -6.026 9.459 4.286 1.00 0.00 C ATOM 378 O ASN A 23 -5.248 8.686 3.720 1.00 0.00 O ATOM 379 CB ASN A 23 -4.830 11.186 5.654 1.00 0.00 C ATOM 380 CG ASN A 23 -5.574 12.345 4.994 1.00 0.00 C ATOM 381 OD1 ASN A 23 -5.406 12.596 3.801 1.00 0.00 O ATOM 382 ND2 ASN A 23 -6.393 13.072 5.704 1.00 0.00 N ATOM 0 H ASN A 23 -4.204 9.136 6.912 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.680 10.222 6.191 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.518 11.468 6.660 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.925 10.956 5.092 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.893 13.848 5.270 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.533 12.864 6.693 1.00 0.00 H new ATOM 389 N ASN A 24 -7.164 9.898 3.731 1.00 0.00 N ATOM 390 CA ASN A 24 -7.585 9.488 2.381 1.00 0.00 C ATOM 391 C ASN A 24 -6.490 9.732 1.336 1.00 0.00 C ATOM 392 O ASN A 24 -6.294 8.907 0.438 1.00 0.00 O ATOM 393 CB ASN A 24 -8.853 10.257 1.977 1.00 0.00 C ATOM 394 CG ASN A 24 -10.007 9.920 2.923 1.00 0.00 C ATOM 395 OD1 ASN A 24 -10.583 10.812 3.546 1.00 0.00 O ATOM 396 ND2 ASN A 24 -10.383 8.679 3.063 1.00 0.00 N ATOM 0 H ASN A 24 -7.810 10.537 4.194 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.785 8.417 2.412 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.658 11.329 1.999 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.128 10.004 0.953 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -11.154 8.447 3.689 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.906 7.940 2.547 1.00 0.00 H new ATOM 403 N GLN A 25 -5.784 10.860 1.456 1.00 0.00 N ATOM 404 CA GLN A 25 -4.715 11.189 0.510 1.00 0.00 C ATOM 405 C GLN A 25 -3.586 10.164 0.589 1.00 0.00 C ATOM 406 O GLN A 25 -3.058 9.737 -0.438 1.00 0.00 O ATOM 407 CB GLN A 25 -4.157 12.590 0.801 1.00 0.00 C ATOM 408 CG GLN A 25 -5.230 13.645 0.512 1.00 0.00 C ATOM 409 CD GLN A 25 -4.670 15.047 0.747 1.00 0.00 C ATOM 410 OE1 GLN A 25 -3.958 15.582 -0.101 1.00 0.00 O ATOM 411 NE2 GLN A 25 -4.948 15.674 1.856 1.00 0.00 N ATOM 0 H GLN A 25 -5.931 11.553 2.190 1.00 0.00 H new ATOM 0 HA GLN A 25 -5.137 11.171 -0.495 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.839 12.656 1.842 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.276 12.776 0.186 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.574 13.551 -0.518 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.095 13.479 1.154 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.539 15.230 2.559 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.575 16.609 2.021 1.00 0.00 H new ATOM 420 N GLN A 26 -3.219 9.782 1.814 1.00 0.00 N ATOM 421 CA GLN A 26 -2.144 8.810 2.028 1.00 0.00 C ATOM 422 C GLN A 26 -2.529 7.439 1.471 1.00 0.00 C ATOM 423 O GLN A 26 -1.729 6.788 0.793 1.00 0.00 O ATOM 424 CB GLN A 26 -1.850 8.684 3.530 1.00 0.00 C ATOM 425 CG GLN A 26 -1.324 10.018 4.079 1.00 0.00 C ATOM 426 CD GLN A 26 -1.182 9.944 5.599 1.00 0.00 C ATOM 427 OE1 GLN A 26 -2.216 9.616 6.325 1.00 0.00 O flip ATOM 428 NE2 GLN A 26 -0.103 10.185 6.138 1.00 0.00 N flip ATOM 0 H GLN A 26 -3.649 10.130 2.671 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.255 9.163 1.505 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.756 8.395 4.063 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.115 7.897 3.700 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.360 10.251 3.627 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.005 10.825 3.809 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.705 10.441 5.570 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.016 10.129 7.153 1.00 0.00 H new ATOM 437 N LYS A 27 -3.759 7.012 1.775 1.00 0.00 N ATOM 438 CA LYS A 27 -4.258 5.714 1.318 1.00 0.00 C ATOM 439 C LYS A 27 -4.288 5.652 -0.209 1.00 0.00 C ATOM 440 O LYS A 27 -3.772 4.707 -0.811 1.00 0.00 O ATOM 441 CB LYS A 27 -5.665 5.480 1.887 1.00 0.00 C ATOM 442 CG LYS A 27 -6.133 4.049 1.576 1.00 0.00 C ATOM 443 CD LYS A 27 -7.554 3.835 2.122 1.00 0.00 C ATOM 444 CE LYS A 27 -7.541 3.898 3.656 1.00 0.00 C ATOM 445 NZ LYS A 27 -8.628 3.036 4.205 1.00 0.00 N ATOM 0 H LYS A 27 -4.425 7.546 2.334 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.587 4.932 1.674 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.661 5.643 2.965 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.363 6.200 1.459 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.118 3.878 0.500 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.449 3.328 2.024 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.224 4.597 1.724 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.938 2.869 1.793 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.574 3.566 4.035 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.677 4.927 3.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.493 2.918 5.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.550 3.484 4.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.600 2.105 3.742 1.00 0.00 H new ATOM 459 N ARG A 28 -4.889 6.673 -0.821 1.00 0.00 N ATOM 460 CA ARG A 28 -4.981 6.748 -2.279 1.00 0.00 C ATOM 461 C ARG A 28 -3.583 6.837 -2.902 1.00 0.00 C ATOM 462 O ARG A 28 -3.320 6.241 -3.953 1.00 0.00 O ATOM 463 CB ARG A 28 -5.814 7.975 -2.680 1.00 0.00 C ATOM 464 CG ARG A 28 -6.037 7.995 -4.201 1.00 0.00 C ATOM 465 CD ARG A 28 -6.863 9.229 -4.586 1.00 0.00 C ATOM 466 NE ARG A 28 -7.192 9.192 -6.015 1.00 0.00 N ATOM 467 CZ ARG A 28 -7.919 10.147 -6.600 1.00 0.00 C ATOM 468 NH1 ARG A 28 -8.364 11.163 -5.913 1.00 0.00 N ATOM 469 NH2 ARG A 28 -8.186 10.065 -7.872 1.00 0.00 N ATOM 0 H ARG A 28 -5.318 7.458 -0.331 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.466 5.845 -2.648 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.775 7.955 -2.165 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.304 8.887 -2.368 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.078 8.011 -4.719 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.553 7.088 -4.515 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.778 9.262 -3.995 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.303 10.136 -4.357 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.855 8.412 -6.580 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.158 11.235 -4.917 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.918 11.886 -6.372 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.840 9.274 -8.416 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.741 10.791 -8.324 1.00 0.00 H new ATOM 483 N ALA A 29 -2.701 7.598 -2.248 1.00 0.00 N ATOM 484 CA ALA A 29 -1.335 7.788 -2.738 1.00 0.00 C ATOM 485 C ALA A 29 -0.555 6.470 -2.760 1.00 0.00 C ATOM 486 O ALA A 29 0.252 6.248 -3.665 1.00 0.00 O ATOM 487 CB ALA A 29 -0.603 8.810 -1.859 1.00 0.00 C ATOM 0 H ALA A 29 -2.909 8.091 -1.380 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.396 8.159 -3.761 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.413 8.947 -2.229 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.132 9.762 -1.891 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.569 8.448 -0.831 1.00 0.00 H new ATOM 493 N PHE A 30 -0.790 5.606 -1.763 1.00 0.00 N ATOM 494 CA PHE A 30 -0.084 4.319 -1.690 1.00 0.00 C ATOM 495 C PHE A 30 -0.382 3.456 -2.918 1.00 0.00 C ATOM 496 O PHE A 30 0.541 3.006 -3.611 1.00 0.00 O ATOM 497 CB PHE A 30 -0.489 3.554 -0.417 1.00 0.00 C ATOM 498 CG PHE A 30 0.398 3.958 0.747 1.00 0.00 C ATOM 499 CD1 PHE A 30 1.785 3.780 0.662 1.00 0.00 C ATOM 500 CD2 PHE A 30 -0.165 4.499 1.912 1.00 0.00 C ATOM 501 CE1 PHE A 30 2.608 4.142 1.735 1.00 0.00 C ATOM 502 CE2 PHE A 30 0.660 4.861 2.985 1.00 0.00 C ATOM 503 CZ PHE A 30 2.048 4.682 2.896 1.00 0.00 C ATOM 0 H PHE A 30 -1.453 5.771 -1.006 1.00 0.00 H new ATOM 0 HA PHE A 30 0.985 4.530 -1.661 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.532 3.761 -0.177 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.408 2.481 -0.589 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.220 3.362 -0.234 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.234 4.636 1.982 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.677 4.004 1.666 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.226 5.278 3.882 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.683 4.961 3.724 1.00 0.00 H new ATOM 513 N ILE A 31 -1.674 3.230 -3.181 1.00 0.00 N ATOM 514 CA ILE A 31 -2.093 2.420 -4.328 1.00 0.00 C ATOM 515 C ILE A 31 -1.505 2.991 -5.623 1.00 0.00 C ATOM 516 O ILE A 31 -1.014 2.237 -6.469 1.00 0.00 O ATOM 517 CB ILE A 31 -3.636 2.356 -4.402 1.00 0.00 C ATOM 518 CG1 ILE A 31 -4.177 1.626 -3.152 1.00 0.00 C ATOM 519 CG2 ILE A 31 -4.071 1.604 -5.674 1.00 0.00 C ATOM 520 CD1 ILE A 31 -5.712 1.623 -3.153 1.00 0.00 C ATOM 0 H ILE A 31 -2.443 3.595 -2.618 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.716 1.405 -4.202 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.039 3.368 -4.436 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.806 0.601 -3.133 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.809 2.115 -2.250 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.159 1.563 -5.718 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.691 2.125 -6.553 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.671 0.590 -5.652 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -6.075 1.105 -2.266 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -6.078 2.650 -3.149 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -6.074 1.112 -4.045 1.00 0.00 H new ATOM 532 N ARG A 32 -1.540 4.322 -5.757 1.00 0.00 N ATOM 533 CA ARG A 32 -0.984 4.977 -6.942 1.00 0.00 C ATOM 534 C ARG A 32 0.526 4.730 -7.023 1.00 0.00 C ATOM 535 O ARG A 32 1.060 4.446 -8.099 1.00 0.00 O ATOM 536 CB ARG A 32 -1.251 6.490 -6.895 1.00 0.00 C ATOM 537 CG ARG A 32 -0.821 7.133 -8.227 1.00 0.00 C ATOM 538 CD ARG A 32 -0.904 8.662 -8.127 1.00 0.00 C ATOM 539 NE ARG A 32 -0.640 9.272 -9.436 1.00 0.00 N ATOM 540 CZ ARG A 32 0.570 9.244 -10.007 1.00 0.00 C ATOM 541 NH1 ARG A 32 1.587 8.689 -9.402 1.00 0.00 N ATOM 542 NH2 ARG A 32 0.738 9.782 -11.181 1.00 0.00 N ATOM 0 H ARG A 32 -1.942 4.958 -5.068 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.468 4.556 -7.824 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.310 6.677 -6.714 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.702 6.941 -6.068 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.197 6.832 -8.473 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.462 6.778 -9.034 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.892 8.957 -7.773 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.182 9.025 -7.396 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.406 9.733 -9.927 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.465 8.269 -8.481 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.503 8.676 -9.851 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.049 10.221 -11.658 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.657 9.765 -11.623 1.00 0.00 H new ATOM 556 N SER A 33 1.202 4.850 -5.870 1.00 0.00 N ATOM 557 CA SER A 33 2.653 4.649 -5.802 1.00 0.00 C ATOM 558 C SER A 33 3.040 3.254 -6.284 1.00 0.00 C ATOM 559 O SER A 33 4.076 3.092 -6.931 1.00 0.00 O ATOM 560 CB SER A 33 3.162 4.866 -4.373 1.00 0.00 C ATOM 561 OG SER A 33 2.908 6.208 -3.980 1.00 0.00 O ATOM 0 H SER A 33 0.767 5.084 -4.977 1.00 0.00 H new ATOM 0 HA SER A 33 3.119 5.382 -6.460 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.667 4.176 -3.690 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.230 4.656 -4.320 1.00 0.00 H new ATOM 0 HG SER A 33 1.982 6.288 -3.670 1.00 0.00 H new ATOM 567 N LEU A 34 2.205 2.252 -5.978 1.00 0.00 N ATOM 568 CA LEU A 34 2.492 0.880 -6.411 1.00 0.00 C ATOM 569 C LEU A 34 2.514 0.800 -7.936 1.00 0.00 C ATOM 570 O LEU A 34 3.329 0.077 -8.508 1.00 0.00 O ATOM 571 CB LEU A 34 1.448 -0.109 -5.859 1.00 0.00 C ATOM 572 CG LEU A 34 2.040 -0.925 -4.682 1.00 0.00 C ATOM 573 CD1 LEU A 34 1.178 -0.746 -3.422 1.00 0.00 C ATOM 574 CD2 LEU A 34 2.096 -2.417 -5.062 1.00 0.00 C ATOM 0 H LEU A 34 1.343 2.362 -5.444 1.00 0.00 H new ATOM 0 HA LEU A 34 3.471 0.606 -6.018 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.565 0.435 -5.524 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.125 -0.785 -6.651 1.00 0.00 H new ATOM 0 HG LEU A 34 3.047 -0.563 -4.475 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.606 -1.325 -2.603 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.151 0.308 -3.146 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.165 -1.094 -3.622 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.513 -2.988 -4.233 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.090 -2.775 -5.280 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.725 -2.545 -5.943 1.00 0.00 H new ATOM 586 N TYR A 35 1.616 1.548 -8.585 1.00 0.00 N ATOM 587 CA TYR A 35 1.549 1.562 -10.047 1.00 0.00 C ATOM 588 C TYR A 35 2.742 2.334 -10.619 1.00 0.00 C ATOM 589 O TYR A 35 3.386 1.890 -11.573 1.00 0.00 O ATOM 590 CB TYR A 35 0.234 2.213 -10.505 1.00 0.00 C ATOM 591 CG TYR A 35 0.097 2.096 -12.013 1.00 0.00 C ATOM 592 CD1 TYR A 35 -0.442 0.931 -12.579 1.00 0.00 C ATOM 593 CD2 TYR A 35 0.510 3.147 -12.842 1.00 0.00 C ATOM 594 CE1 TYR A 35 -0.566 0.821 -13.970 1.00 0.00 C ATOM 595 CE2 TYR A 35 0.386 3.035 -14.232 1.00 0.00 C ATOM 596 CZ TYR A 35 -0.153 1.872 -14.795 1.00 0.00 C ATOM 597 OH TYR A 35 -0.276 1.762 -16.165 1.00 0.00 O ATOM 0 H TYR A 35 0.931 2.147 -8.124 1.00 0.00 H new ATOM 0 HA TYR A 35 1.584 0.536 -10.413 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.611 1.729 -10.016 1.00 0.00 H new ATOM 0 HB3 TYR A 35 0.215 3.262 -10.210 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.761 0.119 -11.942 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.925 4.045 -12.408 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.981 -0.076 -14.406 1.00 0.00 H new ATOM 0 HE2 TYR A 35 0.706 3.846 -14.870 1.00 0.00 H new ATOM 0 HH TYR A 35 0.056 2.580 -16.590 1.00 0.00 H new ATOM 607 N ASP A 36 3.013 3.499 -10.022 1.00 0.00 N ATOM 608 CA ASP A 36 4.115 4.361 -10.456 1.00 0.00 C ATOM 609 C ASP A 36 5.474 3.673 -10.268 1.00 0.00 C ATOM 610 O ASP A 36 6.347 3.767 -11.136 1.00 0.00 O ATOM 611 CB ASP A 36 4.078 5.674 -9.650 1.00 0.00 C ATOM 612 CG ASP A 36 4.762 6.814 -10.412 1.00 0.00 C ATOM 613 OD1 ASP A 36 5.886 6.628 -10.854 1.00 0.00 O ATOM 614 OD2 ASP A 36 4.155 7.866 -10.525 1.00 0.00 O ATOM 0 H ASP A 36 2.481 3.867 -9.233 1.00 0.00 H new ATOM 0 HA ASP A 36 3.992 4.569 -11.519 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.043 5.944 -9.438 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.572 5.528 -8.689 1.00 0.00 H new ATOM 619 N ASP A 37 5.640 2.988 -9.129 1.00 0.00 N ATOM 620 CA ASP A 37 6.890 2.286 -8.810 1.00 0.00 C ATOM 621 C ASP A 37 6.599 1.031 -7.963 1.00 0.00 C ATOM 622 O ASP A 37 6.722 1.061 -6.731 1.00 0.00 O ATOM 623 CB ASP A 37 7.835 3.234 -8.047 1.00 0.00 C ATOM 624 CG ASP A 37 8.325 4.351 -8.971 1.00 0.00 C ATOM 625 OD1 ASP A 37 9.164 4.072 -9.812 1.00 0.00 O ATOM 626 OD2 ASP A 37 7.853 5.468 -8.826 1.00 0.00 O ATOM 0 H ASP A 37 4.921 2.905 -8.410 1.00 0.00 H new ATOM 0 HA ASP A 37 7.368 1.973 -9.738 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.316 3.663 -7.190 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.686 2.675 -7.658 1.00 0.00 H new ATOM 631 N PRO A 38 6.208 -0.064 -8.592 1.00 0.00 N ATOM 632 CA PRO A 38 5.885 -1.338 -7.868 1.00 0.00 C ATOM 633 C PRO A 38 7.090 -1.907 -7.112 1.00 0.00 C ATOM 634 O PRO A 38 6.938 -2.793 -6.268 1.00 0.00 O ATOM 635 CB PRO A 38 5.414 -2.293 -8.975 1.00 0.00 C ATOM 636 CG PRO A 38 5.939 -1.726 -10.252 1.00 0.00 C ATOM 637 CD PRO A 38 6.037 -0.216 -10.052 1.00 0.00 C ATOM 0 HA PRO A 38 5.130 -1.182 -7.097 1.00 0.00 H new ATOM 0 HB2 PRO A 38 5.794 -3.301 -8.809 1.00 0.00 H new ATOM 0 HB3 PRO A 38 4.326 -2.362 -8.996 1.00 0.00 H new ATOM 0 HG2 PRO A 38 6.915 -2.149 -10.491 1.00 0.00 H new ATOM 0 HG3 PRO A 38 5.275 -1.964 -11.083 1.00 0.00 H new ATOM 0 HD2 PRO A 38 6.880 0.206 -10.600 1.00 0.00 H new ATOM 0 HD3 PRO A 38 5.140 0.293 -10.405 1.00 0.00 H new ATOM 645 N SER A 39 8.282 -1.393 -7.428 1.00 0.00 N ATOM 646 CA SER A 39 9.516 -1.851 -6.785 1.00 0.00 C ATOM 647 C SER A 39 9.490 -1.599 -5.272 1.00 0.00 C ATOM 648 O SER A 39 10.185 -2.286 -4.519 1.00 0.00 O ATOM 649 CB SER A 39 10.724 -1.132 -7.401 1.00 0.00 C ATOM 650 OG SER A 39 10.673 0.255 -7.077 1.00 0.00 O ATOM 0 H SER A 39 8.418 -0.660 -8.124 1.00 0.00 H new ATOM 0 HA SER A 39 9.598 -2.925 -6.951 1.00 0.00 H new ATOM 0 HB2 SER A 39 11.650 -1.569 -7.026 1.00 0.00 H new ATOM 0 HB3 SER A 39 10.725 -1.263 -8.483 1.00 0.00 H new ATOM 0 HG SER A 39 11.500 0.691 -7.373 1.00 0.00 H new ATOM 656 N GLN A 40 8.695 -0.610 -4.840 1.00 0.00 N ATOM 657 CA GLN A 40 8.593 -0.268 -3.417 1.00 0.00 C ATOM 658 C GLN A 40 7.405 -0.975 -2.761 1.00 0.00 C ATOM 659 O GLN A 40 7.123 -0.742 -1.591 1.00 0.00 O ATOM 660 CB GLN A 40 8.432 1.258 -3.248 1.00 0.00 C ATOM 661 CG GLN A 40 9.494 2.018 -4.064 1.00 0.00 C ATOM 662 CD GLN A 40 10.908 1.630 -3.624 1.00 0.00 C ATOM 663 OE1 GLN A 40 11.264 1.795 -2.457 1.00 0.00 O ATOM 664 NE2 GLN A 40 11.734 1.114 -4.494 1.00 0.00 N ATOM 0 H GLN A 40 8.116 -0.036 -5.453 1.00 0.00 H new ATOM 0 HA GLN A 40 9.510 -0.599 -2.929 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.436 1.560 -3.570 1.00 0.00 H new ATOM 0 HB3 GLN A 40 8.520 1.522 -2.194 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.367 1.800 -5.124 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.353 3.092 -3.940 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.437 0.978 -5.460 1.00 0.00 H new ATOM 0 HE22 GLN A 40 12.676 0.847 -4.207 1.00 0.00 H new ATOM 673 N SER A 41 6.710 -1.826 -3.528 1.00 0.00 N ATOM 674 CA SER A 41 5.528 -2.562 -3.033 1.00 0.00 C ATOM 675 C SER A 41 5.672 -3.009 -1.572 1.00 0.00 C ATOM 676 O SER A 41 4.828 -2.684 -0.729 1.00 0.00 O ATOM 677 CB SER A 41 5.289 -3.795 -3.906 1.00 0.00 C ATOM 678 OG SER A 41 6.519 -4.484 -4.100 1.00 0.00 O ATOM 0 H SER A 41 6.944 -2.026 -4.500 1.00 0.00 H new ATOM 0 HA SER A 41 4.683 -1.875 -3.086 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.561 -4.454 -3.432 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.871 -3.498 -4.868 1.00 0.00 H new ATOM 0 HG SER A 41 6.987 -4.107 -4.874 1.00 0.00 H new ATOM 684 N ALA A 42 6.739 -3.753 -1.287 1.00 0.00 N ATOM 685 CA ALA A 42 6.990 -4.246 0.070 1.00 0.00 C ATOM 686 C ALA A 42 7.200 -3.087 1.046 1.00 0.00 C ATOM 687 O ALA A 42 6.696 -3.110 2.175 1.00 0.00 O ATOM 688 CB ALA A 42 8.230 -5.146 0.073 1.00 0.00 C ATOM 0 H ALA A 42 7.442 -4.028 -1.973 1.00 0.00 H new ATOM 0 HA ALA A 42 6.118 -4.816 0.392 1.00 0.00 H new ATOM 0 HB1 ALA A 42 8.413 -5.510 1.084 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.067 -5.993 -0.594 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.094 -4.576 -0.269 1.00 0.00 H new ATOM 694 N ASN A 43 7.950 -2.077 0.600 1.00 0.00 N ATOM 695 CA ASN A 43 8.231 -0.909 1.437 1.00 0.00 C ATOM 696 C ASN A 43 6.952 -0.144 1.755 1.00 0.00 C ATOM 697 O ASN A 43 6.725 0.239 2.901 1.00 0.00 O ATOM 698 CB ASN A 43 9.211 0.037 0.729 1.00 0.00 C ATOM 699 CG ASN A 43 10.567 -0.630 0.495 1.00 0.00 C ATOM 700 OD1 ASN A 43 10.841 -1.719 1.006 1.00 0.00 O ATOM 701 ND2 ASN A 43 11.445 -0.022 -0.250 1.00 0.00 N ATOM 0 H ASN A 43 8.371 -2.044 -0.329 1.00 0.00 H new ATOM 0 HA ASN A 43 8.674 -1.270 2.365 1.00 0.00 H new ATOM 0 HB2 ASN A 43 8.789 0.350 -0.226 1.00 0.00 H new ATOM 0 HB3 ASN A 43 9.346 0.937 1.329 1.00 0.00 H new ATOM 0 HD21 ASN A 43 12.359 -0.446 -0.411 1.00 0.00 H new ATOM 0 HD22 ASN A 43 11.219 0.878 -0.673 1.00 0.00 H new ATOM 708 N LEU A 44 6.126 0.082 0.728 1.00 0.00 N ATOM 709 CA LEU A 44 4.872 0.819 0.894 1.00 0.00 C ATOM 710 C LEU A 44 3.971 0.144 1.925 1.00 0.00 C ATOM 711 O LEU A 44 3.342 0.823 2.739 1.00 0.00 O ATOM 712 CB LEU A 44 4.131 0.904 -0.440 1.00 0.00 C ATOM 713 CG LEU A 44 4.954 1.681 -1.499 1.00 0.00 C ATOM 714 CD1 LEU A 44 4.151 1.771 -2.802 1.00 0.00 C ATOM 715 CD2 LEU A 44 5.274 3.103 -1.008 1.00 0.00 C ATOM 0 H LEU A 44 6.304 -0.235 -0.225 1.00 0.00 H new ATOM 0 HA LEU A 44 5.118 1.821 1.244 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.922 -0.101 -0.806 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.169 1.396 -0.293 1.00 0.00 H new ATOM 0 HG LEU A 44 5.890 1.148 -1.668 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.728 2.317 -3.548 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.941 0.767 -3.170 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.213 2.293 -2.616 1.00 0.00 H new ATOM 0 HD21 LEU A 44 5.852 3.629 -1.768 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.345 3.641 -0.822 1.00 0.00 H new ATOM 0 HD23 LEU A 44 5.852 3.048 -0.086 1.00 0.00 H new ATOM 727 N LEU A 45 3.925 -1.196 1.899 1.00 0.00 N ATOM 728 CA LEU A 45 3.111 -1.952 2.859 1.00 0.00 C ATOM 729 C LEU A 45 3.605 -1.676 4.282 1.00 0.00 C ATOM 730 O LEU A 45 2.807 -1.408 5.186 1.00 0.00 O ATOM 731 CB LEU A 45 3.191 -3.454 2.534 1.00 0.00 C ATOM 732 CG LEU A 45 2.550 -4.304 3.656 1.00 0.00 C ATOM 733 CD1 LEU A 45 1.064 -3.947 3.817 1.00 0.00 C ATOM 734 CD2 LEU A 45 2.678 -5.796 3.310 1.00 0.00 C ATOM 0 H LEU A 45 4.436 -1.773 1.231 1.00 0.00 H new ATOM 0 HA LEU A 45 2.070 -1.637 2.787 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.684 -3.652 1.590 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.233 -3.746 2.404 1.00 0.00 H new ATOM 0 HG LEU A 45 3.069 -4.095 4.591 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.628 -4.554 4.610 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.969 -2.892 4.073 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.540 -4.142 2.881 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.226 -6.393 4.102 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.168 -5.996 2.368 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.732 -6.058 3.215 1.00 0.00 H new ATOM 746 N ALA A 46 4.929 -1.712 4.457 1.00 0.00 N ATOM 747 CA ALA A 46 5.526 -1.431 5.762 1.00 0.00 C ATOM 748 C ALA A 46 5.252 0.023 6.143 1.00 0.00 C ATOM 749 O ALA A 46 4.885 0.322 7.282 1.00 0.00 O ATOM 750 CB ALA A 46 7.037 -1.672 5.713 1.00 0.00 C ATOM 0 H ALA A 46 5.600 -1.930 3.720 1.00 0.00 H new ATOM 0 HA ALA A 46 5.086 -2.095 6.506 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.471 -1.460 6.690 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.231 -2.711 5.448 1.00 0.00 H new ATOM 0 HB3 ALA A 46 7.486 -1.017 4.966 1.00 0.00 H new ATOM 756 N GLU A 47 5.424 0.913 5.159 1.00 0.00 N ATOM 757 CA GLU A 47 5.193 2.344 5.343 1.00 0.00 C ATOM 758 C GLU A 47 3.747 2.615 5.748 1.00 0.00 C ATOM 759 O GLU A 47 3.484 3.505 6.559 1.00 0.00 O ATOM 760 CB GLU A 47 5.504 3.088 4.040 1.00 0.00 C ATOM 761 CG GLU A 47 7.028 3.205 3.833 1.00 0.00 C ATOM 762 CD GLU A 47 7.670 4.074 4.927 1.00 0.00 C ATOM 763 OE1 GLU A 47 7.202 5.185 5.133 1.00 0.00 O ATOM 764 OE2 GLU A 47 8.629 3.621 5.534 1.00 0.00 O ATOM 0 H GLU A 47 5.726 0.660 4.218 1.00 0.00 H new ATOM 0 HA GLU A 47 5.849 2.698 6.138 1.00 0.00 H new ATOM 0 HB2 GLU A 47 5.056 2.560 3.198 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.058 4.082 4.067 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.477 2.212 3.843 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.233 3.637 2.854 1.00 0.00 H new ATOM 771 N ALA A 48 2.818 1.841 5.183 1.00 0.00 N ATOM 772 CA ALA A 48 1.404 1.998 5.506 1.00 0.00 C ATOM 773 C ALA A 48 1.182 1.654 6.972 1.00 0.00 C ATOM 774 O ALA A 48 0.489 2.372 7.694 1.00 0.00 O ATOM 775 CB ALA A 48 0.555 1.078 4.623 1.00 0.00 C ATOM 0 H ALA A 48 3.020 1.106 4.505 1.00 0.00 H new ATOM 0 HA ALA A 48 1.106 3.031 5.323 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.498 1.204 4.873 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.712 1.333 3.575 1.00 0.00 H new ATOM 0 HB3 ALA A 48 0.846 0.041 4.792 1.00 0.00 H new ATOM 781 N LYS A 49 1.801 0.554 7.404 1.00 0.00 N ATOM 782 CA LYS A 49 1.696 0.116 8.791 1.00 0.00 C ATOM 783 C LYS A 49 2.329 1.159 9.714 1.00 0.00 C ATOM 784 O LYS A 49 1.828 1.412 10.812 1.00 0.00 O ATOM 785 CB LYS A 49 2.395 -1.242 8.978 1.00 0.00 C ATOM 786 CG LYS A 49 1.420 -2.254 9.603 1.00 0.00 C ATOM 787 CD LYS A 49 2.194 -3.257 10.471 1.00 0.00 C ATOM 788 CE LYS A 49 1.348 -4.517 10.687 1.00 0.00 C ATOM 789 NZ LYS A 49 2.103 -5.481 11.539 1.00 0.00 N ATOM 0 H LYS A 49 2.377 -0.046 6.814 1.00 0.00 H new ATOM 0 HA LYS A 49 0.642 0.004 9.045 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.750 -1.613 8.017 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.270 -1.125 9.617 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.679 -1.732 10.208 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.877 -2.781 8.819 1.00 0.00 H new ATOM 0 HD2 LYS A 49 3.136 -3.518 9.989 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.442 -2.805 11.431 1.00 0.00 H new ATOM 0 HE2 LYS A 49 0.403 -4.256 11.163 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.106 -4.975 9.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 1.530 -6.336 11.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.994 -5.738 11.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.312 -5.042 12.458 1.00 0.00 H new ATOM 803 N LYS A 50 3.434 1.759 9.255 1.00 0.00 N ATOM 804 CA LYS A 50 4.130 2.781 10.036 1.00 0.00 C ATOM 805 C LYS A 50 3.206 3.970 10.294 1.00 0.00 C ATOM 806 O LYS A 50 3.083 4.437 11.432 1.00 0.00 O ATOM 807 CB LYS A 50 5.396 3.234 9.294 1.00 0.00 C ATOM 808 CG LYS A 50 6.506 2.192 9.506 1.00 0.00 C ATOM 809 CD LYS A 50 7.707 2.499 8.601 1.00 0.00 C ATOM 810 CE LYS A 50 8.431 3.766 9.078 1.00 0.00 C ATOM 811 NZ LYS A 50 9.607 4.021 8.198 1.00 0.00 N ATOM 0 H LYS A 50 3.861 1.554 8.352 1.00 0.00 H new ATOM 0 HA LYS A 50 4.420 2.357 10.997 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.187 3.349 8.230 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.719 4.208 9.663 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.820 2.192 10.550 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.124 1.195 9.288 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.397 1.656 8.605 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.370 2.631 7.573 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.752 4.618 9.053 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.755 3.647 10.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.937 4.998 8.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 10.372 3.360 8.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.333 3.884 7.204 1.00 0.00 H new ATOM 825 N LEU A 51 2.536 4.435 9.235 1.00 0.00 N ATOM 826 CA LEU A 51 1.595 5.548 9.358 1.00 0.00 C ATOM 827 C LEU A 51 0.384 5.113 10.185 1.00 0.00 C ATOM 828 O LEU A 51 -0.150 5.895 10.975 1.00 0.00 O ATOM 829 CB LEU A 51 1.157 6.030 7.965 1.00 0.00 C ATOM 830 CG LEU A 51 2.345 6.686 7.230 1.00 0.00 C ATOM 831 CD1 LEU A 51 1.906 7.116 5.825 1.00 0.00 C ATOM 832 CD2 LEU A 51 2.837 7.921 8.008 1.00 0.00 C ATOM 0 H LEU A 51 2.628 4.060 8.291 1.00 0.00 H new ATOM 0 HA LEU A 51 2.086 6.377 9.867 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.780 5.189 7.383 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.339 6.744 8.060 1.00 0.00 H new ATOM 0 HG LEU A 51 3.157 5.962 7.158 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.746 7.579 5.307 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.571 6.243 5.265 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.088 7.832 5.903 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.675 8.374 7.479 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.026 8.645 8.092 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.158 7.619 9.005 1.00 0.00 H new ATOM 844 N ASN A 52 -0.029 3.853 10.002 1.00 0.00 N ATOM 845 CA ASN A 52 -1.163 3.295 10.744 1.00 0.00 C ATOM 846 C ASN A 52 -0.874 3.325 12.245 1.00 0.00 C ATOM 847 O ASN A 52 -1.691 3.807 13.036 1.00 0.00 O ATOM 848 CB ASN A 52 -1.400 1.844 10.297 1.00 0.00 C ATOM 849 CG ASN A 52 -2.549 1.212 11.081 1.00 0.00 C ATOM 850 OD1 ASN A 52 -3.765 1.613 10.869 1.00 0.00 O flip ATOM 851 ND2 ASN A 52 -2.326 0.332 11.914 1.00 0.00 N flip ATOM 0 H ASN A 52 0.405 3.202 9.347 1.00 0.00 H new ATOM 0 HA ASN A 52 -2.052 3.893 10.541 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -1.626 1.820 9.231 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.491 1.261 10.444 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.370 0.017 12.080 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -3.097 -0.082 12.438 1.00 0.00 H new ATOM 858 N ASP A 53 0.296 2.803 12.618 1.00 0.00 N ATOM 859 CA ASP A 53 0.706 2.759 14.020 1.00 0.00 C ATOM 860 C ASP A 53 0.863 4.164 14.593 1.00 0.00 C ATOM 861 O ASP A 53 0.542 4.405 15.760 1.00 0.00 O ATOM 862 CB ASP A 53 2.034 2.004 14.147 1.00 0.00 C ATOM 863 CG ASP A 53 2.400 1.803 15.621 1.00 0.00 C ATOM 864 OD1 ASP A 53 1.905 0.855 16.210 1.00 0.00 O ATOM 865 OD2 ASP A 53 3.167 2.601 16.138 1.00 0.00 O ATOM 0 H ASP A 53 0.975 2.406 11.968 1.00 0.00 H new ATOM 0 HA ASP A 53 -0.070 2.242 14.584 1.00 0.00 H new ATOM 0 HB2 ASP A 53 1.958 1.037 13.650 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.824 2.560 13.643 1.00 0.00 H new ATOM 870 N ALA A 54 1.387 5.076 13.773 1.00 0.00 N ATOM 871 CA ALA A 54 1.620 6.447 14.216 1.00 0.00 C ATOM 872 C ALA A 54 0.310 7.223 14.402 1.00 0.00 C ATOM 873 O ALA A 54 0.090 7.837 15.450 1.00 0.00 O ATOM 874 CB ALA A 54 2.510 7.175 13.203 1.00 0.00 C ATOM 0 H ALA A 54 1.656 4.890 12.807 1.00 0.00 H new ATOM 0 HA ALA A 54 2.117 6.399 15.185 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.681 8.198 13.538 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.465 6.656 13.119 1.00 0.00 H new ATOM 0 HB3 ALA A 54 2.018 7.189 12.231 1.00 0.00 H new ATOM 880 N GLN A 55 -0.548 7.201 13.374 1.00 0.00 N ATOM 881 CA GLN A 55 -1.830 7.916 13.424 1.00 0.00 C ATOM 882 C GLN A 55 -2.769 7.319 14.476 1.00 0.00 C ATOM 883 O GLN A 55 -3.626 8.026 15.015 1.00 0.00 O ATOM 884 CB GLN A 55 -2.511 7.894 12.044 1.00 0.00 C ATOM 885 CG GLN A 55 -1.674 8.689 11.034 1.00 0.00 C ATOM 886 CD GLN A 55 -2.205 8.428 9.632 1.00 0.00 C ATOM 887 OE1 GLN A 55 -2.076 7.236 9.122 1.00 0.00 O flip ATOM 888 NE2 GLN A 55 -2.756 9.322 8.992 1.00 0.00 N flip ATOM 0 H GLN A 55 -0.379 6.699 12.502 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.618 8.947 13.706 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -2.627 6.865 11.703 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.511 8.321 12.116 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -1.722 9.754 11.262 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -0.626 8.395 11.100 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -2.854 10.253 9.397 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.115 9.132 8.056 1.00 0.00 H new ATOM 897 N ALA A 56 -2.611 6.020 14.755 1.00 0.00 N ATOM 898 CA ALA A 56 -3.458 5.335 15.738 1.00 0.00 C ATOM 899 C ALA A 56 -3.350 6.004 17.118 1.00 0.00 C ATOM 900 O ALA A 56 -2.294 6.537 17.471 1.00 0.00 O ATOM 901 CB ALA A 56 -3.047 3.861 15.849 1.00 0.00 C ATOM 0 H ALA A 56 -1.908 5.425 14.317 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.492 5.401 15.399 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.681 3.361 16.581 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.161 3.377 14.879 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -2.006 3.796 16.166 1.00 0.00 H new ATOM 907 N PRO A 57 -4.418 5.984 17.902 1.00 0.00 N ATOM 908 CA PRO A 57 -4.434 6.601 19.267 1.00 0.00 C ATOM 909 C PRO A 57 -3.507 5.871 20.243 1.00 0.00 C ATOM 910 O PRO A 57 -3.011 4.784 19.938 1.00 0.00 O ATOM 911 CB PRO A 57 -5.901 6.499 19.709 1.00 0.00 C ATOM 912 CG PRO A 57 -6.488 5.394 18.894 1.00 0.00 C ATOM 913 CD PRO A 57 -5.721 5.368 17.575 1.00 0.00 C ATOM 0 HA PRO A 57 -4.069 7.628 19.252 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -5.976 6.283 20.775 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -6.429 7.437 19.536 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.398 4.440 19.413 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -7.551 5.563 18.721 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -5.599 4.350 17.205 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -6.243 5.928 16.799 1.00 0.00 H new ATOM 921 N LYS A 58 -3.291 6.497 21.413 1.00 0.00 N ATOM 922 CA LYS A 58 -2.425 5.954 22.482 1.00 0.00 C ATOM 923 C LYS A 58 -0.945 6.107 22.110 1.00 0.00 C ATOM 924 O LYS A 58 -0.222 6.732 22.872 1.00 0.00 O ATOM 925 CB LYS A 58 -2.733 4.468 22.778 1.00 0.00 C ATOM 926 CG LYS A 58 -4.231 4.284 23.079 1.00 0.00 C ATOM 927 CD LYS A 58 -4.534 2.807 23.397 1.00 0.00 C ATOM 928 CE LYS A 58 -4.179 1.905 22.198 1.00 0.00 C ATOM 929 NZ LYS A 58 -4.664 2.520 20.926 1.00 0.00 N ATOM 930 OXT LYS A 58 -0.553 5.598 21.072 1.00 0.00 O ATOM 0 H LYS A 58 -3.712 7.396 21.648 1.00 0.00 H new ATOM 0 HA LYS A 58 -2.635 6.530 23.383 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -2.448 3.853 21.924 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -2.140 4.129 23.627 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -4.519 4.911 23.922 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -4.824 4.608 22.223 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -3.966 2.495 24.273 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -5.589 2.693 23.644 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -3.100 1.759 22.151 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -4.629 0.921 22.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -4.700 1.795 20.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -5.615 2.915 21.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -4.015 3.280 20.638 1.00 0.00 H new TER 944 LYS A 58