USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 479 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 NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 66 ZNZN :(H bumps) USER MOD NoAdj-H: A 28 HIS HE2 : A 28 HIS NE2 : A 66 ZNZN :(H bumps) USER MOD NoAdj-H: A 60 HIS HE2 : A 60 HIS NE2 : A 67 ZNZN :(H bumps) USER MOD NoAdj-H: A 65 HIS HE2 : A 65 HIS NE2 : A 67 ZNZN :(H bumps) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0.151 K(o=0.15,f=-2.2!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.585 X(o=-0.58,f=-0.94) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.861 X(o=-0.86,f=-0.87) USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN :FLIP amide:sc= -0.336 F(o=-1.8,f=-0.34) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.07 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 ASN :FLIP amide:sc= -0.423 F(o=-1.3,f=-0.42) USER MOD Single : A 62 ASN : amide:sc= -3.48! C(o=-3.5!,f=-5.8!) USER MOD Single : A 64 GLN : amide:sc= -0.152 X(o=-0.15,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -12.741 -11.666 -3.544 1.00 0.00 N ATOM 2 CA ASP A 2 -12.950 -10.233 -3.208 1.00 0.00 C ATOM 3 C ASP A 2 -11.973 -9.768 -2.132 1.00 0.00 C ATOM 4 O ASP A 2 -12.030 -10.227 -0.991 1.00 0.00 O ATOM 5 CB ASP A 2 -14.391 -10.051 -2.728 1.00 0.00 C ATOM 6 CG ASP A 2 -14.684 -10.833 -1.463 1.00 0.00 C ATOM 7 OD1 ASP A 2 -15.158 -11.984 -1.573 1.00 0.00 O ATOM 8 OD2 ASP A 2 -14.440 -10.296 -0.362 1.00 0.00 O ATOM 0 HA ASP A 2 -12.769 -9.628 -4.096 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -14.580 -8.993 -2.549 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -15.076 -10.369 -3.515 1.00 0.00 H new ATOM 15 N LEU A 3 -11.081 -8.853 -2.500 1.00 0.00 N ATOM 16 CA LEU A 3 -10.100 -8.329 -1.559 1.00 0.00 C ATOM 17 C LEU A 3 -10.680 -7.165 -0.763 1.00 0.00 C ATOM 18 O LEU A 3 -11.414 -6.334 -1.292 1.00 0.00 O ATOM 19 CB LEU A 3 -8.827 -7.903 -2.286 1.00 0.00 C ATOM 20 CG LEU A 3 -7.581 -8.703 -1.908 1.00 0.00 C ATOM 21 CD1 LEU A 3 -7.124 -8.344 -0.501 1.00 0.00 C ATOM 22 CD2 LEU A 3 -7.852 -10.198 -2.015 1.00 0.00 C ATOM 0 H LEU A 3 -11.018 -8.461 -3.440 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.844 -9.125 -0.860 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.990 -7.994 -3.360 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.642 -6.849 -2.080 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.784 -8.447 -2.606 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.236 -8.923 -0.248 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.889 -7.281 -0.455 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.919 -8.571 0.209 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.953 -10.751 -1.742 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.664 -10.470 -1.341 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.133 -10.445 -3.039 1.00 0.00 H new ATOM 34 N LYS A 4 -10.359 -7.137 0.519 1.00 0.00 N ATOM 35 CA LYS A 4 -10.856 -6.101 1.424 1.00 0.00 C ATOM 36 C LYS A 4 -9.755 -5.153 1.894 1.00 0.00 C ATOM 37 O LYS A 4 -8.877 -5.551 2.660 1.00 0.00 O ATOM 38 CB LYS A 4 -11.534 -6.742 2.635 1.00 0.00 C ATOM 39 CG LYS A 4 -12.354 -5.765 3.461 1.00 0.00 C ATOM 40 CD LYS A 4 -12.831 -6.397 4.759 1.00 0.00 C ATOM 41 CE LYS A 4 -14.163 -7.107 4.578 1.00 0.00 C ATOM 42 NZ LYS A 4 -14.006 -8.588 4.566 1.00 0.00 N ATOM 0 H LYS A 4 -9.751 -7.824 0.965 1.00 0.00 H new ATOM 0 HA LYS A 4 -11.578 -5.509 0.861 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -12.182 -7.549 2.293 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.772 -7.193 3.271 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -11.754 -4.882 3.684 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -13.214 -5.429 2.881 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.085 -7.107 5.115 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -12.929 -5.628 5.525 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -14.840 -6.820 5.383 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -14.623 -6.783 3.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -14.937 -9.035 4.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.381 -8.864 3.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -13.591 -8.900 5.467 1.00 0.00 H new ATOM 56 N CYS A 5 -9.815 -3.893 1.468 1.00 0.00 N ATOM 57 CA CYS A 5 -8.826 -2.909 1.899 1.00 0.00 C ATOM 58 C CYS A 5 -8.873 -2.784 3.423 1.00 0.00 C ATOM 59 O CYS A 5 -9.937 -2.552 3.997 1.00 0.00 O ATOM 60 CB CYS A 5 -9.102 -1.549 1.246 1.00 0.00 C ATOM 61 SG CYS A 5 -7.758 -0.349 1.422 1.00 0.00 S ATOM 0 H CYS A 5 -10.528 -3.533 0.833 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.833 -3.238 1.591 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.299 -1.702 0.185 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -10.008 -1.128 1.681 1.00 0.00 H new ATOM 66 N LYS A 6 -7.729 -2.963 4.076 1.00 0.00 N ATOM 67 CA LYS A 6 -7.669 -2.895 5.535 1.00 0.00 C ATOM 68 C LYS A 6 -7.653 -1.455 6.048 1.00 0.00 C ATOM 69 O LYS A 6 -7.602 -1.226 7.256 1.00 0.00 O ATOM 70 CB LYS A 6 -6.444 -3.651 6.055 1.00 0.00 C ATOM 71 CG LYS A 6 -6.779 -4.722 7.081 1.00 0.00 C ATOM 72 CD LYS A 6 -5.750 -4.766 8.199 1.00 0.00 C ATOM 73 CE LYS A 6 -6.215 -3.985 9.419 1.00 0.00 C ATOM 74 NZ LYS A 6 -6.543 -4.882 10.561 1.00 0.00 N ATOM 0 H LYS A 6 -6.835 -3.155 3.623 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.575 -3.367 5.915 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.929 -4.115 5.213 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.750 -2.938 6.500 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.766 -4.528 7.501 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.827 -5.694 6.591 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.561 -5.802 8.480 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.806 -4.355 7.842 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.436 -3.284 9.720 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.093 -3.393 9.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.856 -4.311 11.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.304 -5.534 10.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.699 -5.428 10.827 1.00 0.00 H new ATOM 88 N TRP A 7 -7.705 -0.484 5.140 1.00 0.00 N ATOM 89 CA TRP A 7 -7.703 0.918 5.540 1.00 0.00 C ATOM 90 C TRP A 7 -9.050 1.295 6.151 1.00 0.00 C ATOM 91 O TRP A 7 -10.103 0.983 5.595 1.00 0.00 O ATOM 92 CB TRP A 7 -7.386 1.817 4.343 1.00 0.00 C ATOM 93 CG TRP A 7 -5.943 1.773 3.939 1.00 0.00 C ATOM 94 CD1 TRP A 7 -5.196 0.656 3.697 1.00 0.00 C ATOM 95 CD2 TRP A 7 -5.070 2.892 3.733 1.00 0.00 C ATOM 96 NE1 TRP A 7 -3.913 1.010 3.353 1.00 0.00 N ATOM 97 CE2 TRP A 7 -3.811 2.377 3.368 1.00 0.00 C ATOM 98 CE3 TRP A 7 -5.229 4.278 3.820 1.00 0.00 C ATOM 99 CZ2 TRP A 7 -2.720 3.199 3.091 1.00 0.00 C ATOM 100 CZ3 TRP A 7 -4.146 5.093 3.545 1.00 0.00 C ATOM 101 CH2 TRP A 7 -2.905 4.551 3.184 1.00 0.00 C ATOM 0 H TRP A 7 -7.749 -0.640 4.133 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.928 1.064 6.292 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -8.003 1.516 3.497 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -7.658 2.844 4.586 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.560 -0.358 3.766 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.160 0.361 3.124 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.181 4.705 4.097 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.763 2.783 2.813 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -4.259 6.165 3.610 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -2.078 5.214 2.975 1.00 0.00 H new ATOM 112 N LYS A 8 -9.010 1.952 7.307 1.00 0.00 N ATOM 113 CA LYS A 8 -10.228 2.355 8.003 1.00 0.00 C ATOM 114 C LYS A 8 -10.866 3.573 7.348 1.00 0.00 C ATOM 115 O LYS A 8 -12.090 3.700 7.310 1.00 0.00 O ATOM 116 CB LYS A 8 -9.923 2.658 9.472 1.00 0.00 C ATOM 117 CG LYS A 8 -9.592 1.422 10.293 1.00 0.00 C ATOM 118 CD LYS A 8 -10.775 0.470 10.365 1.00 0.00 C ATOM 119 CE LYS A 8 -10.633 -0.671 9.370 1.00 0.00 C ATOM 120 NZ LYS A 8 -11.956 -1.171 8.906 1.00 0.00 N ATOM 0 H LYS A 8 -8.147 2.217 7.782 1.00 0.00 H new ATOM 0 HA LYS A 8 -10.934 1.527 7.942 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -9.085 3.354 9.524 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.782 3.160 9.917 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -8.737 0.909 9.853 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.301 1.720 11.300 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.858 0.066 11.374 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.696 1.017 10.164 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.051 -0.334 8.512 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.078 -1.488 9.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.816 -1.948 8.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.502 -1.516 9.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.476 -0.399 8.443 1.00 0.00 H new ATOM 134 N GLU A 9 -10.032 4.471 6.838 1.00 0.00 N ATOM 135 CA GLU A 9 -10.519 5.683 6.191 1.00 0.00 C ATOM 136 C GLU A 9 -10.808 5.451 4.708 1.00 0.00 C ATOM 137 O GLU A 9 -11.047 6.401 3.962 1.00 0.00 O ATOM 138 CB GLU A 9 -9.496 6.809 6.348 1.00 0.00 C ATOM 139 CG GLU A 9 -9.470 7.418 7.742 1.00 0.00 C ATOM 140 CD GLU A 9 -8.087 7.399 8.363 1.00 0.00 C ATOM 141 OE1 GLU A 9 -7.563 8.488 8.678 1.00 0.00 O ATOM 142 OE2 GLU A 9 -7.529 6.295 8.535 1.00 0.00 O ATOM 0 H GLU A 9 -9.016 4.383 6.860 1.00 0.00 H new ATOM 0 HA GLU A 9 -11.453 5.966 6.677 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.504 6.424 6.110 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.716 7.592 5.622 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.827 8.447 7.691 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -10.160 6.872 8.385 1.00 0.00 H new ATOM 149 N CYS A 10 -10.780 4.191 4.281 1.00 0.00 N ATOM 150 CA CYS A 10 -11.034 3.859 2.884 1.00 0.00 C ATOM 151 C CYS A 10 -12.382 3.155 2.717 1.00 0.00 C ATOM 152 O CYS A 10 -12.627 2.117 3.331 1.00 0.00 O ATOM 153 CB CYS A 10 -9.915 2.963 2.358 1.00 0.00 C ATOM 154 SG CYS A 10 -10.083 2.508 0.619 1.00 0.00 S ATOM 0 H CYS A 10 -10.585 3.388 4.879 1.00 0.00 H new ATOM 0 HA CYS A 10 -11.063 4.787 2.313 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -8.962 3.472 2.498 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.881 2.054 2.958 1.00 0.00 H new ATOM 159 N PRO A 11 -13.280 3.712 1.881 1.00 0.00 N ATOM 160 CA PRO A 11 -14.598 3.148 1.633 1.00 0.00 C ATOM 161 C PRO A 11 -14.653 2.327 0.345 1.00 0.00 C ATOM 162 O PRO A 11 -15.717 2.173 -0.255 1.00 0.00 O ATOM 163 CB PRO A 11 -15.438 4.409 1.486 1.00 0.00 C ATOM 164 CG PRO A 11 -14.524 5.395 0.821 1.00 0.00 C ATOM 165 CD PRO A 11 -13.102 4.955 1.114 1.00 0.00 C ATOM 0 HA PRO A 11 -14.921 2.459 2.413 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -16.328 4.225 0.884 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -15.778 4.774 2.455 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -14.705 5.423 -0.254 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -14.702 6.401 1.201 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.538 4.784 0.197 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -12.559 5.706 1.687 1.00 0.00 H new ATOM 173 N GLU A 12 -13.503 1.816 -0.083 1.00 0.00 N ATOM 174 CA GLU A 12 -13.429 1.028 -1.310 1.00 0.00 C ATOM 175 C GLU A 12 -12.874 -0.368 -1.048 1.00 0.00 C ATOM 176 O GLU A 12 -11.981 -0.549 -0.220 1.00 0.00 O ATOM 177 CB GLU A 12 -12.560 1.745 -2.345 1.00 0.00 C ATOM 178 CG GLU A 12 -13.064 3.132 -2.706 1.00 0.00 C ATOM 179 CD GLU A 12 -12.258 3.774 -3.819 1.00 0.00 C ATOM 180 OE1 GLU A 12 -11.526 4.745 -3.537 1.00 0.00 O ATOM 181 OE2 GLU A 12 -12.360 3.304 -4.972 1.00 0.00 O ATOM 0 H GLU A 12 -12.612 1.932 0.399 1.00 0.00 H new ATOM 0 HA GLU A 12 -14.443 0.921 -1.696 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -11.543 1.826 -1.960 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -12.511 1.138 -3.249 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -14.109 3.067 -3.010 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -13.028 3.769 -1.822 1.00 0.00 H new ATOM 188 N SER A 13 -13.411 -1.351 -1.764 1.00 0.00 N ATOM 189 CA SER A 13 -12.976 -2.734 -1.621 1.00 0.00 C ATOM 190 C SER A 13 -12.317 -3.233 -2.905 1.00 0.00 C ATOM 191 O SER A 13 -12.466 -2.632 -3.969 1.00 0.00 O ATOM 192 CB SER A 13 -14.164 -3.629 -1.262 1.00 0.00 C ATOM 193 OG SER A 13 -14.728 -3.253 -0.018 1.00 0.00 O ATOM 0 H SER A 13 -14.151 -1.213 -2.452 1.00 0.00 H new ATOM 0 HA SER A 13 -12.241 -2.777 -0.817 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.922 -3.564 -2.043 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.840 -4.669 -1.219 1.00 0.00 H new ATOM 0 HG SER A 13 -15.486 -3.839 0.188 1.00 0.00 H new ATOM 199 N ALA A 14 -11.585 -4.335 -2.791 1.00 0.00 N ATOM 200 CA ALA A 14 -10.892 -4.929 -3.929 1.00 0.00 C ATOM 201 C ALA A 14 -11.531 -6.259 -4.323 1.00 0.00 C ATOM 202 O ALA A 14 -12.217 -6.888 -3.520 1.00 0.00 O ATOM 203 CB ALA A 14 -9.417 -5.114 -3.609 1.00 0.00 C ATOM 0 H ALA A 14 -11.455 -4.839 -1.914 1.00 0.00 H new ATOM 0 HA ALA A 14 -10.981 -4.251 -4.778 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.912 -5.558 -4.467 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.969 -4.146 -3.385 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.312 -5.771 -2.746 1.00 0.00 H new ATOM 209 N SER A 15 -11.322 -6.672 -5.570 1.00 0.00 N ATOM 210 CA SER A 15 -11.897 -7.919 -6.069 1.00 0.00 C ATOM 211 C SER A 15 -10.951 -9.107 -5.874 1.00 0.00 C ATOM 212 O SER A 15 -11.400 -10.233 -5.656 1.00 0.00 O ATOM 213 CB SER A 15 -12.251 -7.778 -7.550 1.00 0.00 C ATOM 214 OG SER A 15 -13.303 -6.847 -7.736 1.00 0.00 O ATOM 0 H SER A 15 -10.760 -6.163 -6.253 1.00 0.00 H new ATOM 0 HA SER A 15 -12.800 -8.116 -5.491 1.00 0.00 H new ATOM 0 HB2 SER A 15 -11.372 -7.455 -8.108 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.544 -8.748 -7.951 1.00 0.00 H new ATOM 0 HG SER A 15 -13.510 -6.773 -8.691 1.00 0.00 H new ATOM 220 N SER A 16 -9.646 -8.863 -5.968 1.00 0.00 N ATOM 221 CA SER A 16 -8.661 -9.934 -5.813 1.00 0.00 C ATOM 222 C SER A 16 -7.429 -9.463 -5.043 1.00 0.00 C ATOM 223 O SER A 16 -7.259 -8.271 -4.788 1.00 0.00 O ATOM 224 CB SER A 16 -8.241 -10.466 -7.184 1.00 0.00 C ATOM 225 OG SER A 16 -8.058 -11.870 -7.152 1.00 0.00 O ATOM 0 H SER A 16 -9.247 -7.942 -6.149 1.00 0.00 H new ATOM 0 HA SER A 16 -9.131 -10.732 -5.239 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.000 -10.212 -7.924 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.316 -9.983 -7.497 1.00 0.00 H new ATOM 0 HG SER A 16 -7.792 -12.186 -8.041 1.00 0.00 H new ATOM 231 N LEU A 17 -6.567 -10.416 -4.681 1.00 0.00 N ATOM 232 CA LEU A 17 -5.340 -10.115 -3.944 1.00 0.00 C ATOM 233 C LEU A 17 -4.560 -9.001 -4.630 1.00 0.00 C ATOM 234 O LEU A 17 -4.057 -8.086 -3.978 1.00 0.00 O ATOM 235 CB LEU A 17 -4.469 -11.368 -3.833 1.00 0.00 C ATOM 236 CG LEU A 17 -3.121 -11.163 -3.138 1.00 0.00 C ATOM 237 CD1 LEU A 17 -3.325 -10.820 -1.671 1.00 0.00 C ATOM 238 CD2 LEU A 17 -2.255 -12.405 -3.281 1.00 0.00 C ATOM 0 H LEU A 17 -6.698 -11.406 -4.888 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.615 -9.782 -2.943 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.027 -12.132 -3.292 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.288 -11.756 -4.836 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.608 -10.329 -3.617 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.356 -10.678 -1.192 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.908 -9.903 -1.589 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.857 -11.633 -1.178 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.300 -12.242 -2.781 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.762 -13.256 -2.827 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.081 -12.608 -4.338 1.00 0.00 H new ATOM 250 N PHE A 18 -4.474 -9.084 -5.950 1.00 0.00 N ATOM 251 CA PHE A 18 -3.768 -8.085 -6.734 1.00 0.00 C ATOM 252 C PHE A 18 -4.497 -6.748 -6.681 1.00 0.00 C ATOM 253 O PHE A 18 -3.867 -5.690 -6.684 1.00 0.00 O ATOM 254 CB PHE A 18 -3.630 -8.547 -8.185 1.00 0.00 C ATOM 255 CG PHE A 18 -2.984 -9.896 -8.329 1.00 0.00 C ATOM 256 CD1 PHE A 18 -1.672 -10.096 -7.932 1.00 0.00 C ATOM 257 CD2 PHE A 18 -3.691 -10.963 -8.859 1.00 0.00 C ATOM 258 CE1 PHE A 18 -1.076 -11.336 -8.063 1.00 0.00 C ATOM 259 CE2 PHE A 18 -3.100 -12.205 -8.993 1.00 0.00 C ATOM 260 CZ PHE A 18 -1.791 -12.392 -8.594 1.00 0.00 C ATOM 0 H PHE A 18 -4.887 -9.837 -6.501 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.773 -7.957 -6.308 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.618 -8.576 -8.644 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.044 -7.812 -8.737 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.109 -9.274 -7.516 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.715 -10.823 -9.171 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.052 -11.479 -7.751 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.661 -13.029 -9.409 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.327 -13.362 -8.697 1.00 0.00 H new ATOM 270 N ASP A 19 -5.828 -6.796 -6.645 1.00 0.00 N ATOM 271 CA ASP A 19 -6.621 -5.575 -6.606 1.00 0.00 C ATOM 272 C ASP A 19 -6.306 -4.755 -5.360 1.00 0.00 C ATOM 273 O ASP A 19 -6.100 -3.547 -5.454 1.00 0.00 O ATOM 274 CB ASP A 19 -8.113 -5.900 -6.657 1.00 0.00 C ATOM 275 CG ASP A 19 -8.955 -4.692 -7.021 1.00 0.00 C ATOM 276 OD1 ASP A 19 -9.663 -4.750 -8.048 1.00 0.00 O ATOM 277 OD2 ASP A 19 -8.906 -3.689 -6.279 1.00 0.00 O ATOM 0 H ASP A 19 -6.372 -7.659 -6.642 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.360 -4.981 -7.482 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.285 -6.692 -7.386 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.432 -6.283 -5.688 1.00 0.00 H new ATOM 282 N LEU A 20 -6.237 -5.404 -4.194 1.00 0.00 N ATOM 283 CA LEU A 20 -5.912 -4.690 -2.968 1.00 0.00 C ATOM 284 C LEU A 20 -4.510 -4.102 -3.070 1.00 0.00 C ATOM 285 O LEU A 20 -4.261 -2.980 -2.634 1.00 0.00 O ATOM 286 CB LEU A 20 -5.999 -5.620 -1.754 1.00 0.00 C ATOM 287 CG LEU A 20 -6.306 -4.930 -0.418 1.00 0.00 C ATOM 288 CD1 LEU A 20 -5.939 -5.836 0.749 1.00 0.00 C ATOM 289 CD2 LEU A 20 -5.566 -3.603 -0.312 1.00 0.00 C ATOM 0 H LEU A 20 -6.399 -6.404 -4.079 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.635 -3.885 -2.836 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.770 -6.367 -1.944 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.054 -6.155 -1.659 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.377 -4.730 -0.378 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.164 -5.329 1.688 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.515 -6.759 0.688 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.875 -6.069 0.708 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.799 -3.132 0.643 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.492 -3.779 -0.378 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.877 -2.947 -1.125 1.00 0.00 H new ATOM 301 N GLN A 21 -3.599 -4.873 -3.655 1.00 0.00 N ATOM 302 CA GLN A 21 -2.217 -4.441 -3.823 1.00 0.00 C ATOM 303 C GLN A 21 -2.121 -3.257 -4.782 1.00 0.00 C ATOM 304 O GLN A 21 -1.463 -2.260 -4.486 1.00 0.00 O ATOM 305 CB GLN A 21 -1.365 -5.601 -4.342 1.00 0.00 C ATOM 306 CG GLN A 21 -0.186 -5.939 -3.446 1.00 0.00 C ATOM 307 CD GLN A 21 0.861 -6.777 -4.152 1.00 0.00 C ATOM 308 OE1 GLN A 21 0.846 -6.907 -5.376 1.00 0.00 O ATOM 309 NE2 GLN A 21 1.777 -7.351 -3.382 1.00 0.00 N ATOM 0 H GLN A 21 -3.795 -5.804 -4.022 1.00 0.00 H new ATOM 0 HA GLN A 21 -1.842 -4.123 -2.850 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -1.995 -6.484 -4.448 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -0.995 -5.352 -5.337 1.00 0.00 H new ATOM 0 HG2 GLN A 21 0.272 -5.016 -3.091 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -0.544 -6.476 -2.568 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.751 -7.216 -2.371 1.00 0.00 H new ATOM 0 HE22 GLN A 21 2.507 -7.927 -3.801 1.00 0.00 H new ATOM 318 N ARG A 22 -2.778 -3.373 -5.931 1.00 0.00 N ATOM 319 CA ARG A 22 -2.760 -2.310 -6.930 1.00 0.00 C ATOM 320 C ARG A 22 -3.563 -1.105 -6.455 1.00 0.00 C ATOM 321 O ARG A 22 -3.141 0.040 -6.621 1.00 0.00 O ATOM 322 CB ARG A 22 -3.315 -2.817 -8.262 1.00 0.00 C ATOM 323 CG ARG A 22 -2.580 -2.266 -9.474 1.00 0.00 C ATOM 324 CD ARG A 22 -2.471 -3.302 -10.581 1.00 0.00 C ATOM 325 NE ARG A 22 -1.166 -3.266 -11.238 1.00 0.00 N ATOM 326 CZ ARG A 22 -0.820 -2.361 -12.151 1.00 0.00 C ATOM 327 NH1 ARG A 22 -1.680 -1.419 -12.520 1.00 0.00 N ATOM 328 NH2 ARG A 22 0.387 -2.397 -12.698 1.00 0.00 N ATOM 0 H ARG A 22 -3.329 -4.190 -6.194 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.725 -2.001 -7.074 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.261 -3.906 -8.278 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.369 -2.549 -8.333 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.103 -1.386 -9.849 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.582 -1.942 -9.179 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.641 -4.295 -10.166 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.254 -3.127 -11.319 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.480 -3.976 -10.982 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.611 -1.386 -12.104 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.410 -0.728 -13.220 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.052 -3.119 -12.419 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.651 -1.703 -13.397 1.00 0.00 H new ATOM 342 N HIS A 23 -4.721 -1.369 -5.859 1.00 0.00 N ATOM 343 CA HIS A 23 -5.582 -0.306 -5.356 1.00 0.00 C ATOM 344 C HIS A 23 -4.845 0.530 -4.313 1.00 0.00 C ATOM 345 O HIS A 23 -4.870 1.758 -4.357 1.00 0.00 O ATOM 346 CB HIS A 23 -6.864 -0.907 -4.758 1.00 0.00 C ATOM 347 CG HIS A 23 -7.502 -0.073 -3.689 1.00 0.00 C ATOM 348 ND1 HIS A 23 -8.588 0.746 -3.914 1.00 0.00 N ATOM 349 CD2 HIS A 23 -7.198 0.059 -2.377 1.00 0.00 C ATOM 350 CE1 HIS A 23 -8.924 1.346 -2.785 1.00 0.00 C ATOM 351 NE2 HIS A 23 -8.096 0.944 -1.838 1.00 0.00 N ATOM 0 H HIS A 23 -5.085 -2.311 -5.713 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.855 0.347 -6.185 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.586 -1.061 -5.560 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -6.632 -1.889 -4.345 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -9.058 0.870 -4.811 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.397 -0.440 -1.852 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.737 2.046 -2.659 1.00 0.00 H new ATOM 359 N LEU A 24 -4.193 -0.145 -3.374 1.00 0.00 N ATOM 360 CA LEU A 24 -3.456 0.536 -2.318 1.00 0.00 C ATOM 361 C LEU A 24 -2.221 1.239 -2.865 1.00 0.00 C ATOM 362 O LEU A 24 -1.905 2.360 -2.467 1.00 0.00 O ATOM 363 CB LEU A 24 -3.048 -0.459 -1.230 1.00 0.00 C ATOM 364 CG LEU A 24 -3.441 -0.062 0.192 1.00 0.00 C ATOM 365 CD1 LEU A 24 -3.479 -1.284 1.093 1.00 0.00 C ATOM 366 CD2 LEU A 24 -2.478 0.983 0.740 1.00 0.00 C ATOM 0 H LEU A 24 -4.160 -1.163 -3.323 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.114 1.291 -1.889 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.496 -1.426 -1.457 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.967 -0.592 -1.268 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.439 0.375 0.166 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.761 -0.983 2.102 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.209 -1.996 0.709 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.494 -1.751 1.115 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.773 1.254 1.754 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.467 0.575 0.753 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.503 1.869 0.106 1.00 0.00 H new ATOM 378 N LEU A 25 -1.520 0.569 -3.764 1.00 0.00 N ATOM 379 CA LEU A 25 -0.310 1.125 -4.348 1.00 0.00 C ATOM 380 C LEU A 25 -0.617 2.351 -5.207 1.00 0.00 C ATOM 381 O LEU A 25 0.060 3.374 -5.109 1.00 0.00 O ATOM 382 CB LEU A 25 0.357 0.045 -5.203 1.00 0.00 C ATOM 383 CG LEU A 25 1.823 0.269 -5.578 1.00 0.00 C ATOM 384 CD1 LEU A 25 2.180 -0.626 -6.749 1.00 0.00 C ATOM 385 CD2 LEU A 25 2.096 1.726 -5.924 1.00 0.00 C ATOM 0 H LEU A 25 -1.767 -0.360 -4.105 1.00 0.00 H new ATOM 0 HA LEU A 25 0.356 1.444 -3.546 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.284 -0.903 -4.670 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.217 -0.062 -6.124 1.00 0.00 H new ATOM 0 HG LEU A 25 2.443 0.017 -4.718 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.224 -0.471 -7.021 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.029 -1.669 -6.469 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.544 -0.383 -7.600 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.147 1.847 -6.185 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.476 2.021 -6.770 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.861 2.354 -5.065 1.00 0.00 H new ATOM 397 N LYS A 26 -1.632 2.241 -6.053 1.00 0.00 N ATOM 398 CA LYS A 26 -2.015 3.342 -6.931 1.00 0.00 C ATOM 399 C LYS A 26 -2.855 4.402 -6.217 1.00 0.00 C ATOM 400 O LYS A 26 -2.689 5.599 -6.452 1.00 0.00 O ATOM 401 CB LYS A 26 -2.787 2.804 -8.137 1.00 0.00 C ATOM 402 CG LYS A 26 -2.760 3.733 -9.340 1.00 0.00 C ATOM 403 CD LYS A 26 -1.665 3.343 -10.320 1.00 0.00 C ATOM 404 CE LYS A 26 -0.286 3.469 -9.694 1.00 0.00 C ATOM 405 NZ LYS A 26 0.790 3.044 -10.631 1.00 0.00 N ATOM 0 H LYS A 26 -2.205 1.403 -6.151 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.093 3.823 -7.257 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.369 1.839 -8.424 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.823 2.629 -7.846 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.727 3.707 -9.843 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.602 4.758 -9.006 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.822 2.317 -10.653 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.724 3.978 -11.204 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.117 4.503 -9.392 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.241 2.862 -8.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.715 3.145 -10.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.644 2.050 -10.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.764 3.640 -11.483 1.00 0.00 H new ATOM 419 N ASP A 27 -3.792 3.952 -5.388 1.00 0.00 N ATOM 420 CA ASP A 27 -4.701 4.866 -4.688 1.00 0.00 C ATOM 421 C ASP A 27 -4.133 5.453 -3.394 1.00 0.00 C ATOM 422 O ASP A 27 -4.268 6.651 -3.146 1.00 0.00 O ATOM 423 CB ASP A 27 -6.022 4.158 -4.384 1.00 0.00 C ATOM 424 CG ASP A 27 -7.165 5.131 -4.171 1.00 0.00 C ATOM 425 OD1 ASP A 27 -7.711 5.635 -5.175 1.00 0.00 O ATOM 426 OD2 ASP A 27 -7.514 5.389 -3.000 1.00 0.00 O ATOM 0 H ASP A 27 -3.945 2.965 -5.182 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.853 5.706 -5.366 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.269 3.487 -5.207 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.903 3.541 -3.493 1.00 0.00 H new ATOM 431 N HIS A 28 -3.538 4.615 -2.552 1.00 0.00 N ATOM 432 CA HIS A 28 -3.009 5.085 -1.271 1.00 0.00 C ATOM 433 C HIS A 28 -1.547 5.517 -1.359 1.00 0.00 C ATOM 434 O HIS A 28 -0.937 5.854 -0.345 1.00 0.00 O ATOM 435 CB HIS A 28 -3.171 4.004 -0.201 1.00 0.00 C ATOM 436 CG HIS A 28 -4.600 3.681 0.119 1.00 0.00 C ATOM 437 ND1 HIS A 28 -5.400 4.483 0.907 1.00 0.00 N ATOM 438 CD2 HIS A 28 -5.371 2.629 -0.241 1.00 0.00 C ATOM 439 CE1 HIS A 28 -6.598 3.934 1.017 1.00 0.00 C ATOM 440 NE2 HIS A 28 -6.603 2.807 0.328 1.00 0.00 N ATOM 0 H HIS A 28 -3.409 3.618 -2.727 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.588 5.966 -0.995 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.669 3.096 -0.535 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.669 4.329 0.710 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -5.112 5.362 1.337 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -5.069 1.800 -0.864 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -7.430 4.338 1.575 1.00 0.00 H new ATOM 448 N VAL A 29 -0.986 5.518 -2.562 1.00 0.00 N ATOM 449 CA VAL A 29 0.404 5.924 -2.746 1.00 0.00 C ATOM 450 C VAL A 29 0.714 6.169 -4.210 1.00 0.00 C ATOM 451 O VAL A 29 1.453 5.415 -4.845 1.00 0.00 O ATOM 452 CB VAL A 29 1.391 4.890 -2.185 1.00 0.00 C ATOM 453 CG1 VAL A 29 1.682 5.196 -0.729 1.00 0.00 C ATOM 454 CG2 VAL A 29 0.849 3.479 -2.353 1.00 0.00 C ATOM 0 H VAL A 29 -1.467 5.245 -3.419 1.00 0.00 H new ATOM 0 HA VAL A 29 0.527 6.853 -2.189 1.00 0.00 H new ATOM 0 HB VAL A 29 2.324 4.951 -2.745 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.383 4.460 -0.335 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.118 6.192 -0.646 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.755 5.157 -0.157 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.565 2.764 -1.948 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.097 3.387 -1.819 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.690 3.274 -3.412 1.00 0.00 H new ATOM 464 N SER A 30 0.137 7.232 -4.733 1.00 0.00 N ATOM 465 CA SER A 30 0.324 7.611 -6.120 1.00 0.00 C ATOM 466 C SER A 30 1.717 8.192 -6.358 1.00 0.00 C ATOM 467 O SER A 30 2.193 8.237 -7.492 1.00 0.00 O ATOM 468 CB SER A 30 -0.742 8.627 -6.492 1.00 0.00 C ATOM 469 OG SER A 30 -0.669 8.980 -7.863 1.00 0.00 O ATOM 0 H SER A 30 -0.475 7.858 -4.209 1.00 0.00 H new ATOM 0 HA SER A 30 0.233 6.724 -6.746 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.728 8.218 -6.273 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.624 9.520 -5.879 1.00 0.00 H new ATOM 0 HG SER A 30 -1.369 9.634 -8.070 1.00 0.00 H new ATOM 475 N GLN A 31 2.363 8.639 -5.281 1.00 0.00 N ATOM 476 CA GLN A 31 3.702 9.223 -5.366 1.00 0.00 C ATOM 477 C GLN A 31 3.639 10.649 -5.903 1.00 0.00 C ATOM 478 O GLN A 31 3.121 10.891 -6.992 1.00 0.00 O ATOM 479 CB GLN A 31 4.617 8.370 -6.251 1.00 0.00 C ATOM 480 CG GLN A 31 4.506 6.877 -5.987 1.00 0.00 C ATOM 481 CD GLN A 31 5.700 6.328 -5.231 1.00 0.00 C ATOM 482 OE1 GLN A 31 6.731 6.008 -5.822 1.00 0.00 O ATOM 483 NE2 GLN A 31 5.566 6.214 -3.914 1.00 0.00 N ATOM 0 H GLN A 31 1.979 8.608 -4.336 1.00 0.00 H new ATOM 0 HA GLN A 31 4.117 9.247 -4.358 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.379 8.563 -7.297 1.00 0.00 H new ATOM 0 HB3 GLN A 31 5.650 8.681 -6.096 1.00 0.00 H new ATOM 0 HG2 GLN A 31 3.598 6.679 -5.418 1.00 0.00 H new ATOM 0 HG3 GLN A 31 4.408 6.350 -6.936 1.00 0.00 H new ATOM 0 HE21 GLN A 31 4.693 6.491 -3.464 1.00 0.00 H new ATOM 0 HE22 GLN A 31 6.336 5.849 -3.353 1.00 0.00 H new ATOM 492 N ASP A 32 4.171 11.589 -5.127 1.00 0.00 N ATOM 493 CA ASP A 32 4.176 12.994 -5.519 1.00 0.00 C ATOM 494 C ASP A 32 5.230 13.260 -6.585 1.00 0.00 C ATOM 495 O ASP A 32 5.013 14.048 -7.505 1.00 0.00 O ATOM 496 CB ASP A 32 4.456 13.878 -4.304 1.00 0.00 C ATOM 497 CG ASP A 32 3.686 15.183 -4.349 1.00 0.00 C ATOM 498 OD1 ASP A 32 2.581 15.202 -4.930 1.00 0.00 O ATOM 499 OD2 ASP A 32 4.189 16.188 -3.801 1.00 0.00 O ATOM 0 H ASP A 32 4.604 11.403 -4.223 1.00 0.00 H new ATOM 0 HA ASP A 32 3.194 13.231 -5.928 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.194 13.336 -3.395 1.00 0.00 H new ATOM 0 HB3 ASP A 32 5.524 14.091 -4.251 1.00 0.00 H new ATOM 504 N PHE A 33 6.375 12.605 -6.446 1.00 0.00 N ATOM 505 CA PHE A 33 7.469 12.779 -7.389 1.00 0.00 C ATOM 506 C PHE A 33 8.304 11.505 -7.493 1.00 0.00 C ATOM 507 O PHE A 33 7.845 10.419 -7.136 1.00 0.00 O ATOM 508 CB PHE A 33 8.345 13.959 -6.956 1.00 0.00 C ATOM 509 CG PHE A 33 8.506 15.011 -8.016 1.00 0.00 C ATOM 510 CD1 PHE A 33 8.757 14.656 -9.332 1.00 0.00 C ATOM 511 CD2 PHE A 33 8.406 16.355 -7.696 1.00 0.00 C ATOM 512 CE1 PHE A 33 8.906 15.624 -10.308 1.00 0.00 C ATOM 513 CE2 PHE A 33 8.554 17.327 -8.667 1.00 0.00 C ATOM 514 CZ PHE A 33 8.804 16.960 -9.976 1.00 0.00 C ATOM 0 H PHE A 33 6.569 11.949 -5.689 1.00 0.00 H new ATOM 0 HA PHE A 33 7.051 12.989 -8.373 1.00 0.00 H new ATOM 0 HB2 PHE A 33 7.911 14.415 -6.066 1.00 0.00 H new ATOM 0 HB3 PHE A 33 9.330 13.585 -6.675 1.00 0.00 H new ATOM 0 HD1 PHE A 33 8.837 13.612 -9.598 1.00 0.00 H new ATOM 0 HD2 PHE A 33 8.210 16.647 -6.675 1.00 0.00 H new ATOM 0 HE1 PHE A 33 9.102 15.335 -11.330 1.00 0.00 H new ATOM 0 HE2 PHE A 33 8.474 18.371 -8.404 1.00 0.00 H new ATOM 0 HZ PHE A 33 8.919 17.717 -10.738 1.00 0.00 H new ATOM 524 N LYS A 34 9.529 11.645 -7.984 1.00 0.00 N ATOM 525 CA LYS A 34 10.430 10.508 -8.138 1.00 0.00 C ATOM 526 C LYS A 34 11.742 10.750 -7.399 1.00 0.00 C ATOM 527 O LYS A 34 12.641 11.415 -7.913 1.00 0.00 O ATOM 528 CB LYS A 34 10.707 10.249 -9.619 1.00 0.00 C ATOM 529 CG LYS A 34 11.034 11.509 -10.404 1.00 0.00 C ATOM 530 CD LYS A 34 11.708 11.183 -11.727 1.00 0.00 C ATOM 531 CE LYS A 34 11.429 12.252 -12.772 1.00 0.00 C ATOM 532 NZ LYS A 34 10.100 12.065 -13.417 1.00 0.00 N ATOM 0 H LYS A 34 9.923 12.537 -8.283 1.00 0.00 H new ATOM 0 HA LYS A 34 9.947 9.632 -7.706 1.00 0.00 H new ATOM 0 HB2 LYS A 34 11.538 9.549 -9.708 1.00 0.00 H new ATOM 0 HB3 LYS A 34 9.836 9.768 -10.065 1.00 0.00 H new ATOM 0 HG2 LYS A 34 10.119 12.071 -10.590 1.00 0.00 H new ATOM 0 HG3 LYS A 34 11.686 12.150 -9.810 1.00 0.00 H new ATOM 0 HD2 LYS A 34 12.784 11.092 -11.576 1.00 0.00 H new ATOM 0 HD3 LYS A 34 11.354 10.218 -12.089 1.00 0.00 H new ATOM 0 HE2 LYS A 34 11.470 13.236 -12.305 1.00 0.00 H new ATOM 0 HE3 LYS A 34 12.209 12.228 -13.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.948 12.814 -14.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 10.069 11.137 -13.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 9.354 12.114 -12.695 1.00 0.00 H new ATOM 546 N HIS A 35 11.845 10.206 -6.191 1.00 0.00 N ATOM 547 CA HIS A 35 13.048 10.364 -5.383 1.00 0.00 C ATOM 548 C HIS A 35 14.148 9.415 -5.854 1.00 0.00 C ATOM 549 O HIS A 35 13.882 8.257 -6.176 1.00 0.00 O ATOM 550 CB HIS A 35 12.735 10.108 -3.908 1.00 0.00 C ATOM 551 CG HIS A 35 11.624 10.959 -3.376 1.00 0.00 C ATOM 552 ND1 HIS A 35 11.336 11.068 -2.032 1.00 0.00 N ATOM 553 CD2 HIS A 35 10.726 11.746 -4.016 1.00 0.00 C ATOM 554 CE1 HIS A 35 10.309 11.884 -1.868 1.00 0.00 C ATOM 555 NE2 HIS A 35 9.922 12.309 -3.056 1.00 0.00 N ATOM 0 H HIS A 35 11.110 9.652 -5.750 1.00 0.00 H new ATOM 0 HA HIS A 35 13.402 11.388 -5.499 1.00 0.00 H new ATOM 0 HB2 HIS A 35 12.472 9.058 -3.778 1.00 0.00 H new ATOM 0 HB3 HIS A 35 13.634 10.287 -3.318 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.656 11.902 -5.082 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.863 12.156 -0.923 1.00 0.00 H new ATOM 0 HE2 HIS A 35 9.150 12.952 -3.232 1.00 0.00 H new ATOM 564 N PRO A 36 15.406 9.892 -5.901 1.00 0.00 N ATOM 565 CA PRO A 36 16.542 9.074 -6.336 1.00 0.00 C ATOM 566 C PRO A 36 16.913 8.007 -5.311 1.00 0.00 C ATOM 567 O PRO A 36 17.253 6.880 -5.669 1.00 0.00 O ATOM 568 CB PRO A 36 17.675 10.091 -6.482 1.00 0.00 C ATOM 569 CG PRO A 36 17.320 11.188 -5.540 1.00 0.00 C ATOM 570 CD PRO A 36 15.818 11.261 -5.534 1.00 0.00 C ATOM 0 HA PRO A 36 16.323 8.525 -7.252 1.00 0.00 H new ATOM 0 HB2 PRO A 36 18.639 9.649 -6.230 1.00 0.00 H new ATOM 0 HB3 PRO A 36 17.750 10.457 -7.506 1.00 0.00 H new ATOM 0 HG2 PRO A 36 17.704 10.984 -4.541 1.00 0.00 H new ATOM 0 HG3 PRO A 36 17.755 12.134 -5.862 1.00 0.00 H new ATOM 0 HD2 PRO A 36 15.434 11.547 -4.555 1.00 0.00 H new ATOM 0 HD3 PRO A 36 15.449 11.997 -6.249 1.00 0.00 H new ATOM 578 N MET A 37 16.844 8.371 -4.035 1.00 0.00 N ATOM 579 CA MET A 37 17.172 7.446 -2.957 1.00 0.00 C ATOM 580 C MET A 37 16.443 7.828 -1.672 1.00 0.00 C ATOM 581 O MET A 37 17.009 8.483 -0.797 1.00 0.00 O ATOM 582 CB MET A 37 18.682 7.428 -2.714 1.00 0.00 C ATOM 583 CG MET A 37 19.165 6.191 -1.974 1.00 0.00 C ATOM 584 SD MET A 37 20.798 6.411 -1.244 1.00 0.00 S ATOM 585 CE MET A 37 21.846 6.159 -2.675 1.00 0.00 C ATOM 0 H MET A 37 16.564 9.301 -3.722 1.00 0.00 H new ATOM 0 HA MET A 37 16.847 6.449 -3.256 1.00 0.00 H new ATOM 0 HB2 MET A 37 19.197 7.492 -3.673 1.00 0.00 H new ATOM 0 HB3 MET A 37 18.960 8.314 -2.144 1.00 0.00 H new ATOM 0 HG2 MET A 37 18.451 5.940 -1.189 1.00 0.00 H new ATOM 0 HG3 MET A 37 19.190 5.347 -2.663 1.00 0.00 H new ATOM 0 HE1 MET A 37 22.891 6.263 -2.384 1.00 0.00 H new ATOM 0 HE2 MET A 37 21.679 5.159 -3.077 1.00 0.00 H new ATOM 0 HE3 MET A 37 21.606 6.901 -3.437 1.00 0.00 H new ATOM 595 N GLU A 38 15.185 7.415 -1.567 1.00 0.00 N ATOM 596 CA GLU A 38 14.377 7.714 -0.390 1.00 0.00 C ATOM 597 C GLU A 38 13.281 6.665 -0.202 1.00 0.00 C ATOM 598 O GLU A 38 12.184 6.801 -0.745 1.00 0.00 O ATOM 599 CB GLU A 38 13.754 9.106 -0.515 1.00 0.00 C ATOM 600 CG GLU A 38 14.462 10.166 0.313 1.00 0.00 C ATOM 601 CD GLU A 38 13.692 10.537 1.566 1.00 0.00 C ATOM 602 OE1 GLU A 38 12.872 11.477 1.502 1.00 0.00 O ATOM 603 OE2 GLU A 38 13.910 9.888 2.610 1.00 0.00 O ATOM 0 H GLU A 38 14.702 6.872 -2.283 1.00 0.00 H new ATOM 0 HA GLU A 38 15.028 7.693 0.484 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.766 9.407 -1.562 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.709 9.056 -0.209 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.451 9.803 0.593 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.610 11.058 -0.295 1.00 0.00 H new ATOM 610 N PRO A 39 13.563 5.599 0.569 1.00 0.00 N ATOM 611 CA PRO A 39 12.595 4.529 0.818 1.00 0.00 C ATOM 612 C PRO A 39 11.288 5.046 1.395 1.00 0.00 C ATOM 613 O PRO A 39 11.244 6.108 2.015 1.00 0.00 O ATOM 614 CB PRO A 39 13.289 3.609 1.823 1.00 0.00 C ATOM 615 CG PRO A 39 14.470 4.370 2.328 1.00 0.00 C ATOM 616 CD PRO A 39 14.842 5.348 1.250 1.00 0.00 C ATOM 0 HA PRO A 39 12.322 4.027 -0.110 1.00 0.00 H new ATOM 0 HB2 PRO A 39 12.617 3.345 2.639 1.00 0.00 H new ATOM 0 HB3 PRO A 39 13.598 2.677 1.350 1.00 0.00 H new ATOM 0 HG2 PRO A 39 14.229 4.889 3.256 1.00 0.00 H new ATOM 0 HG3 PRO A 39 15.300 3.698 2.545 1.00 0.00 H new ATOM 0 HD2 PRO A 39 15.264 6.263 1.665 1.00 0.00 H new ATOM 0 HD3 PRO A 39 15.586 4.934 0.570 1.00 0.00 H new ATOM 624 N LEU A 40 10.222 4.288 1.175 1.00 0.00 N ATOM 625 CA LEU A 40 8.905 4.667 1.660 1.00 0.00 C ATOM 626 C LEU A 40 8.428 3.732 2.772 1.00 0.00 C ATOM 627 O LEU A 40 8.790 2.557 2.817 1.00 0.00 O ATOM 628 CB LEU A 40 7.920 4.695 0.495 1.00 0.00 C ATOM 629 CG LEU A 40 7.708 3.365 -0.227 1.00 0.00 C ATOM 630 CD1 LEU A 40 6.353 3.351 -0.919 1.00 0.00 C ATOM 631 CD2 LEU A 40 8.824 3.122 -1.234 1.00 0.00 C ATOM 0 H LEU A 40 10.245 3.406 0.663 1.00 0.00 H new ATOM 0 HA LEU A 40 8.965 5.666 2.093 1.00 0.00 H new ATOM 0 HB2 LEU A 40 6.956 5.043 0.867 1.00 0.00 H new ATOM 0 HB3 LEU A 40 8.266 5.430 -0.231 1.00 0.00 H new ATOM 0 HG LEU A 40 7.730 2.562 0.510 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.215 2.398 -1.429 1.00 0.00 H new ATOM 0 HD12 LEU A 40 5.565 3.483 -0.178 1.00 0.00 H new ATOM 0 HD13 LEU A 40 6.307 4.162 -1.646 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.657 2.171 -1.739 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.832 3.927 -1.969 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.782 3.095 -0.715 1.00 0.00 H new ATOM 643 N ALA A 41 7.635 4.288 3.683 1.00 0.00 N ATOM 644 CA ALA A 41 7.112 3.552 4.833 1.00 0.00 C ATOM 645 C ALA A 41 5.619 3.263 4.701 1.00 0.00 C ATOM 646 O ALA A 41 4.894 3.988 4.019 1.00 0.00 O ATOM 647 CB ALA A 41 7.387 4.322 6.116 1.00 0.00 C ATOM 0 H ALA A 41 7.336 5.262 3.646 1.00 0.00 H new ATOM 0 HA ALA A 41 7.627 2.592 4.868 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.993 3.765 6.966 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.462 4.456 6.236 1.00 0.00 H new ATOM 0 HB3 ALA A 41 6.903 5.297 6.066 1.00 0.00 H new ATOM 653 N CYS A 42 5.164 2.200 5.367 1.00 0.00 N ATOM 654 CA CYS A 42 3.754 1.818 5.330 1.00 0.00 C ATOM 655 C CYS A 42 2.910 2.974 5.854 1.00 0.00 C ATOM 656 O CYS A 42 3.325 3.695 6.761 1.00 0.00 O ATOM 657 CB CYS A 42 3.518 0.577 6.198 1.00 0.00 C ATOM 658 SG CYS A 42 2.167 -0.497 5.642 1.00 0.00 S ATOM 0 H CYS A 42 5.751 1.591 5.937 1.00 0.00 H new ATOM 0 HA CYS A 42 3.472 1.587 4.303 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.438 -0.007 6.229 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.310 0.899 7.218 1.00 0.00 H new ATOM 663 N ASN A 43 1.750 3.177 5.245 1.00 0.00 N ATOM 664 CA ASN A 43 0.881 4.284 5.619 1.00 0.00 C ATOM 665 C ASN A 43 -0.351 3.825 6.391 1.00 0.00 C ATOM 666 O ASN A 43 -1.440 4.370 6.214 1.00 0.00 O ATOM 667 CB ASN A 43 0.473 5.049 4.361 1.00 0.00 C ATOM 668 CG ASN A 43 1.680 5.437 3.526 1.00 0.00 C ATOM 669 OD1 ASN A 43 2.329 4.446 2.917 1.00 0.00 O flip ATOM 670 ND2 ASN A 43 2.026 6.614 3.428 1.00 0.00 N flip ATOM 0 H ASN A 43 1.390 2.591 4.492 1.00 0.00 H new ATOM 0 HA ASN A 43 1.439 4.938 6.289 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.201 4.435 3.764 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.079 5.946 4.643 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.500 7.342 3.911 1.00 0.00 H new ATOM 0 HD22 ASN A 43 2.839 6.861 2.863 1.00 0.00 H new ATOM 677 N TRP A 44 -0.171 2.841 7.263 1.00 0.00 N ATOM 678 CA TRP A 44 -1.273 2.344 8.075 1.00 0.00 C ATOM 679 C TRP A 44 -1.286 3.045 9.430 1.00 0.00 C ATOM 680 O TRP A 44 -0.240 3.434 9.949 1.00 0.00 O ATOM 681 CB TRP A 44 -1.178 0.829 8.251 1.00 0.00 C ATOM 682 CG TRP A 44 -2.325 0.093 7.632 1.00 0.00 C ATOM 683 CD1 TRP A 44 -3.567 -0.100 8.167 1.00 0.00 C ATOM 684 CD2 TRP A 44 -2.336 -0.547 6.354 1.00 0.00 C ATOM 685 NE1 TRP A 44 -4.347 -0.823 7.297 1.00 0.00 N ATOM 686 CE2 TRP A 44 -3.612 -1.109 6.176 1.00 0.00 C ATOM 687 CE3 TRP A 44 -1.387 -0.698 5.342 1.00 0.00 C ATOM 688 CZ2 TRP A 44 -3.961 -1.812 5.026 1.00 0.00 C ATOM 689 CZ3 TRP A 44 -1.733 -1.395 4.203 1.00 0.00 C ATOM 690 CH2 TRP A 44 -3.011 -1.944 4.053 1.00 0.00 C ATOM 0 H TRP A 44 0.721 2.374 7.425 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.208 2.564 7.560 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.246 0.476 7.809 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.135 0.595 9.315 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.889 0.262 9.132 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -5.315 -1.101 7.459 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.398 -0.276 5.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.947 -2.237 4.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -1.006 -1.519 3.414 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.252 -2.484 3.149 1.00 0.00 H new ATOM 701 N GLU A 45 -2.476 3.223 9.987 1.00 0.00 N ATOM 702 CA GLU A 45 -2.630 3.901 11.270 1.00 0.00 C ATOM 703 C GLU A 45 -1.834 3.221 12.384 1.00 0.00 C ATOM 704 O GLU A 45 -1.182 3.892 13.183 1.00 0.00 O ATOM 705 CB GLU A 45 -4.110 3.974 11.658 1.00 0.00 C ATOM 706 CG GLU A 45 -4.877 2.684 11.411 1.00 0.00 C ATOM 707 CD GLU A 45 -6.252 2.694 12.049 1.00 0.00 C ATOM 708 OE1 GLU A 45 -6.357 2.330 13.239 1.00 0.00 O ATOM 709 OE2 GLU A 45 -7.224 3.068 11.359 1.00 0.00 O ATOM 0 H GLU A 45 -3.352 2.907 9.571 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.232 4.909 11.150 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.186 4.234 12.714 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.583 4.780 11.097 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.979 2.526 10.337 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.304 1.844 11.803 1.00 0.00 H new ATOM 716 N ASP A 46 -1.904 1.895 12.453 1.00 0.00 N ATOM 717 CA ASP A 46 -1.201 1.152 13.496 1.00 0.00 C ATOM 718 C ASP A 46 0.090 0.514 12.983 1.00 0.00 C ATOM 719 O ASP A 46 1.011 0.258 13.759 1.00 0.00 O ATOM 720 CB ASP A 46 -2.118 0.072 14.078 1.00 0.00 C ATOM 721 CG ASP A 46 -2.345 0.248 15.567 1.00 0.00 C ATOM 722 OD1 ASP A 46 -2.729 1.362 15.982 1.00 0.00 O ATOM 723 OD2 ASP A 46 -2.139 -0.729 16.318 1.00 0.00 O ATOM 0 H ASP A 46 -2.436 1.315 11.804 1.00 0.00 H new ATOM 0 HA ASP A 46 -0.928 1.865 14.274 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -3.078 0.097 13.561 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.682 -0.910 13.893 1.00 0.00 H new ATOM 728 N CYS A 47 0.148 0.237 11.686 1.00 0.00 N ATOM 729 CA CYS A 47 1.326 -0.395 11.099 1.00 0.00 C ATOM 730 C CYS A 47 2.513 0.558 11.019 1.00 0.00 C ATOM 731 O CYS A 47 2.386 1.698 10.573 1.00 0.00 O ATOM 732 CB CYS A 47 1.014 -0.932 9.701 1.00 0.00 C ATOM 733 SG CYS A 47 2.189 -2.173 9.117 1.00 0.00 S ATOM 0 H CYS A 47 -0.601 0.438 11.023 1.00 0.00 H new ATOM 0 HA CYS A 47 1.597 -1.220 11.758 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.014 -1.365 9.703 1.00 0.00 H new ATOM 0 HB3 CYS A 47 0.999 -0.100 8.997 1.00 0.00 H new ATOM 738 N ASP A 48 3.674 0.060 11.430 1.00 0.00 N ATOM 739 CA ASP A 48 4.909 0.832 11.384 1.00 0.00 C ATOM 740 C ASP A 48 5.877 0.192 10.390 1.00 0.00 C ATOM 741 O ASP A 48 7.091 0.380 10.470 1.00 0.00 O ATOM 742 CB ASP A 48 5.549 0.904 12.772 1.00 0.00 C ATOM 743 CG ASP A 48 4.709 1.698 13.754 1.00 0.00 C ATOM 744 OD1 ASP A 48 4.955 2.914 13.897 1.00 0.00 O ATOM 745 OD2 ASP A 48 3.806 1.103 14.379 1.00 0.00 O ATOM 0 H ASP A 48 3.785 -0.883 11.802 1.00 0.00 H new ATOM 0 HA ASP A 48 4.679 1.847 11.060 1.00 0.00 H new ATOM 0 HB2 ASP A 48 5.694 -0.106 13.155 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.536 1.359 12.691 1.00 0.00 H new ATOM 750 N PHE A 49 5.313 -0.573 9.457 1.00 0.00 N ATOM 751 CA PHE A 49 6.085 -1.266 8.435 1.00 0.00 C ATOM 752 C PHE A 49 6.800 -0.283 7.513 1.00 0.00 C ATOM 753 O PHE A 49 6.265 0.770 7.172 1.00 0.00 O ATOM 754 CB PHE A 49 5.177 -2.190 7.620 1.00 0.00 C ATOM 755 CG PHE A 49 5.823 -2.723 6.374 1.00 0.00 C ATOM 756 CD1 PHE A 49 5.779 -1.998 5.197 1.00 0.00 C ATOM 757 CD2 PHE A 49 6.474 -3.945 6.381 1.00 0.00 C ATOM 758 CE1 PHE A 49 6.367 -2.480 4.049 1.00 0.00 C ATOM 759 CE2 PHE A 49 7.068 -4.433 5.232 1.00 0.00 C ATOM 760 CZ PHE A 49 7.012 -3.696 4.064 1.00 0.00 C ATOM 0 H PHE A 49 4.307 -0.728 9.391 1.00 0.00 H new ATOM 0 HA PHE A 49 6.844 -1.865 8.939 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.869 -3.027 8.246 1.00 0.00 H new ATOM 0 HB3 PHE A 49 4.272 -1.647 7.346 1.00 0.00 H new ATOM 0 HD1 PHE A 49 5.277 -1.042 5.178 1.00 0.00 H new ATOM 0 HD2 PHE A 49 6.518 -4.522 7.293 1.00 0.00 H new ATOM 0 HE1 PHE A 49 6.322 -1.904 3.137 1.00 0.00 H new ATOM 0 HE2 PHE A 49 7.574 -5.387 5.247 1.00 0.00 H new ATOM 0 HZ PHE A 49 7.474 -4.074 3.164 1.00 0.00 H new ATOM 770 N LEU A 50 8.013 -0.644 7.118 1.00 0.00 N ATOM 771 CA LEU A 50 8.816 0.191 6.233 1.00 0.00 C ATOM 772 C LEU A 50 9.488 -0.659 5.160 1.00 0.00 C ATOM 773 O LEU A 50 9.902 -1.789 5.421 1.00 0.00 O ATOM 774 CB LEU A 50 9.872 0.955 7.034 1.00 0.00 C ATOM 775 CG LEU A 50 10.804 1.834 6.200 1.00 0.00 C ATOM 776 CD1 LEU A 50 10.229 3.235 6.057 1.00 0.00 C ATOM 777 CD2 LEU A 50 12.189 1.886 6.828 1.00 0.00 C ATOM 0 H LEU A 50 8.465 -1.514 7.398 1.00 0.00 H new ATOM 0 HA LEU A 50 8.156 0.909 5.747 1.00 0.00 H new ATOM 0 HB2 LEU A 50 9.366 1.582 7.768 1.00 0.00 H new ATOM 0 HB3 LEU A 50 10.475 0.237 7.590 1.00 0.00 H new ATOM 0 HG LEU A 50 10.893 1.397 5.206 1.00 0.00 H new ATOM 0 HD11 LEU A 50 10.906 3.847 5.460 1.00 0.00 H new ATOM 0 HD12 LEU A 50 9.258 3.181 5.564 1.00 0.00 H new ATOM 0 HD13 LEU A 50 10.110 3.682 7.044 1.00 0.00 H new ATOM 0 HD21 LEU A 50 12.840 2.516 6.222 1.00 0.00 H new ATOM 0 HD22 LEU A 50 12.117 2.300 7.834 1.00 0.00 H new ATOM 0 HD23 LEU A 50 12.603 0.879 6.879 1.00 0.00 H new ATOM 789 N GLY A 51 9.592 -0.113 3.952 1.00 0.00 N ATOM 790 CA GLY A 51 10.213 -0.844 2.862 1.00 0.00 C ATOM 791 C GLY A 51 11.270 -0.031 2.140 1.00 0.00 C ATOM 792 O GLY A 51 11.318 1.193 2.269 1.00 0.00 O ATOM 0 H GLY A 51 9.258 0.820 3.709 1.00 0.00 H new ATOM 0 HA2 GLY A 51 10.665 -1.756 3.252 1.00 0.00 H new ATOM 0 HA3 GLY A 51 9.446 -1.149 2.150 1.00 0.00 H new ATOM 796 N ASP A 52 12.119 -0.714 1.379 1.00 0.00 N ATOM 797 CA ASP A 52 13.183 -0.052 0.632 1.00 0.00 C ATOM 798 C ASP A 52 12.647 0.540 -0.668 1.00 0.00 C ATOM 799 O ASP A 52 13.133 1.567 -1.141 1.00 0.00 O ATOM 800 CB ASP A 52 14.312 -1.039 0.329 1.00 0.00 C ATOM 801 CG ASP A 52 15.647 -0.349 0.136 1.00 0.00 C ATOM 802 OD1 ASP A 52 16.671 -0.895 0.599 1.00 0.00 O ATOM 803 OD2 ASP A 52 15.671 0.737 -0.480 1.00 0.00 O ATOM 0 H ASP A 52 12.091 -1.727 1.263 1.00 0.00 H new ATOM 0 HA ASP A 52 13.574 0.759 1.246 1.00 0.00 H new ATOM 0 HB2 ASP A 52 14.392 -1.757 1.145 1.00 0.00 H new ATOM 0 HB3 ASP A 52 14.065 -1.604 -0.570 1.00 0.00 H new ATOM 808 N ASP A 53 11.644 -0.117 -1.241 1.00 0.00 N ATOM 809 CA ASP A 53 11.042 0.341 -2.488 1.00 0.00 C ATOM 810 C ASP A 53 9.520 0.276 -2.412 1.00 0.00 C ATOM 811 O ASP A 53 8.960 -0.352 -1.514 1.00 0.00 O ATOM 812 CB ASP A 53 11.543 -0.505 -3.660 1.00 0.00 C ATOM 813 CG ASP A 53 11.288 0.154 -5.002 1.00 0.00 C ATOM 814 OD1 ASP A 53 10.625 -0.473 -5.854 1.00 0.00 O ATOM 815 OD2 ASP A 53 11.750 1.297 -5.199 1.00 0.00 O ATOM 0 H ASP A 53 11.231 -0.969 -0.861 1.00 0.00 H new ATOM 0 HA ASP A 53 11.336 1.379 -2.646 1.00 0.00 H new ATOM 0 HB2 ASP A 53 12.612 -0.684 -3.544 1.00 0.00 H new ATOM 0 HB3 ASP A 53 11.052 -1.478 -3.638 1.00 0.00 H new ATOM 820 N THR A 54 8.856 0.930 -3.361 1.00 0.00 N ATOM 821 CA THR A 54 7.398 0.946 -3.402 1.00 0.00 C ATOM 822 C THR A 54 6.842 -0.472 -3.480 1.00 0.00 C ATOM 823 O THR A 54 5.832 -0.791 -2.853 1.00 0.00 O ATOM 824 CB THR A 54 6.909 1.764 -4.599 1.00 0.00 C ATOM 825 OG1 THR A 54 7.885 1.780 -5.626 1.00 0.00 O ATOM 826 CG2 THR A 54 6.583 3.200 -4.253 1.00 0.00 C ATOM 0 H THR A 54 9.305 1.455 -4.111 1.00 0.00 H new ATOM 0 HA THR A 54 7.038 1.409 -2.483 1.00 0.00 H new ATOM 0 HB THR A 54 5.994 1.272 -4.929 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.554 2.306 -6.384 1.00 0.00 H new ATOM 0 HG21 THR A 54 6.243 3.722 -5.148 1.00 0.00 H new ATOM 0 HG22 THR A 54 5.797 3.223 -3.498 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.474 3.692 -3.863 1.00 0.00 H new ATOM 834 N ALA A 55 7.509 -1.317 -4.257 1.00 0.00 N ATOM 835 CA ALA A 55 7.085 -2.701 -4.423 1.00 0.00 C ATOM 836 C ALA A 55 7.243 -3.489 -3.127 1.00 0.00 C ATOM 837 O ALA A 55 6.430 -4.358 -2.813 1.00 0.00 O ATOM 838 CB ALA A 55 7.867 -3.363 -5.548 1.00 0.00 C ATOM 0 H ALA A 55 8.347 -1.067 -4.782 1.00 0.00 H new ATOM 0 HA ALA A 55 6.027 -2.699 -4.684 1.00 0.00 H new ATOM 0 HB1 ALA A 55 7.539 -4.396 -5.660 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.692 -2.824 -6.479 1.00 0.00 H new ATOM 0 HB3 ALA A 55 8.931 -3.344 -5.312 1.00 0.00 H new ATOM 844 N SER A 56 8.294 -3.189 -2.377 1.00 0.00 N ATOM 845 CA SER A 56 8.547 -3.881 -1.119 1.00 0.00 C ATOM 846 C SER A 56 7.357 -3.739 -0.176 1.00 0.00 C ATOM 847 O SER A 56 7.049 -4.656 0.585 1.00 0.00 O ATOM 848 CB SER A 56 9.811 -3.333 -0.454 1.00 0.00 C ATOM 849 OG SER A 56 10.964 -3.639 -1.218 1.00 0.00 O ATOM 0 H SER A 56 8.983 -2.475 -2.615 1.00 0.00 H new ATOM 0 HA SER A 56 8.693 -4.939 -1.336 1.00 0.00 H new ATOM 0 HB2 SER A 56 9.725 -2.253 -0.337 1.00 0.00 H new ATOM 0 HB3 SER A 56 9.911 -3.755 0.546 1.00 0.00 H new ATOM 0 HG SER A 56 11.758 -3.276 -0.772 1.00 0.00 H new ATOM 855 N ILE A 57 6.681 -2.593 -0.233 1.00 0.00 N ATOM 856 CA ILE A 57 5.523 -2.365 0.616 1.00 0.00 C ATOM 857 C ILE A 57 4.340 -3.194 0.141 1.00 0.00 C ATOM 858 O ILE A 57 3.680 -3.856 0.939 1.00 0.00 O ATOM 859 CB ILE A 57 5.112 -0.874 0.668 1.00 0.00 C ATOM 860 CG1 ILE A 57 6.222 -0.035 1.303 1.00 0.00 C ATOM 861 CG2 ILE A 57 3.811 -0.710 1.443 1.00 0.00 C ATOM 862 CD1 ILE A 57 5.814 1.393 1.599 1.00 0.00 C ATOM 0 H ILE A 57 6.915 -1.818 -0.853 1.00 0.00 H new ATOM 0 HA ILE A 57 5.811 -2.670 1.622 1.00 0.00 H new ATOM 0 HB ILE A 57 4.955 -0.522 -0.352 1.00 0.00 H new ATOM 0 HG12 ILE A 57 6.540 -0.512 2.230 1.00 0.00 H new ATOM 0 HG13 ILE A 57 7.085 -0.026 0.637 1.00 0.00 H new ATOM 0 HG21 ILE A 57 3.535 0.344 1.471 1.00 0.00 H new ATOM 0 HG22 ILE A 57 3.021 -1.279 0.953 1.00 0.00 H new ATOM 0 HG23 ILE A 57 3.945 -1.077 2.461 1.00 0.00 H new ATOM 0 HD11 ILE A 57 6.653 1.925 2.048 1.00 0.00 H new ATOM 0 HD12 ILE A 57 5.524 1.888 0.672 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.971 1.395 2.290 1.00 0.00 H new ATOM 874 N VAL A 58 4.078 -3.153 -1.163 1.00 0.00 N ATOM 875 CA VAL A 58 2.965 -3.893 -1.738 1.00 0.00 C ATOM 876 C VAL A 58 3.068 -5.372 -1.397 1.00 0.00 C ATOM 877 O VAL A 58 2.059 -6.039 -1.168 1.00 0.00 O ATOM 878 CB VAL A 58 2.872 -3.696 -3.272 1.00 0.00 C ATOM 879 CG1 VAL A 58 3.077 -2.234 -3.633 1.00 0.00 C ATOM 880 CG2 VAL A 58 3.864 -4.574 -4.031 1.00 0.00 C ATOM 0 H VAL A 58 4.622 -2.615 -1.838 1.00 0.00 H new ATOM 0 HA VAL A 58 2.050 -3.495 -1.299 1.00 0.00 H new ATOM 0 HB VAL A 58 1.871 -4.004 -3.575 1.00 0.00 H new ATOM 0 HG11 VAL A 58 3.009 -2.113 -4.714 1.00 0.00 H new ATOM 0 HG12 VAL A 58 2.309 -1.629 -3.151 1.00 0.00 H new ATOM 0 HG13 VAL A 58 4.061 -1.910 -3.293 1.00 0.00 H new ATOM 0 HG21 VAL A 58 3.759 -4.399 -5.102 1.00 0.00 H new ATOM 0 HG22 VAL A 58 4.879 -4.328 -3.721 1.00 0.00 H new ATOM 0 HG23 VAL A 58 3.662 -5.623 -3.813 1.00 0.00 H new ATOM 890 N ASN A 59 4.295 -5.872 -1.334 1.00 0.00 N ATOM 891 CA ASN A 59 4.521 -7.264 -0.985 1.00 0.00 C ATOM 892 C ASN A 59 4.097 -7.486 0.459 1.00 0.00 C ATOM 893 O ASN A 59 3.459 -8.480 0.790 1.00 0.00 O ATOM 894 CB ASN A 59 5.995 -7.630 -1.174 1.00 0.00 C ATOM 895 CG ASN A 59 6.312 -9.038 -0.706 1.00 0.00 C ATOM 896 OD1 ASN A 59 6.377 -9.224 0.607 1.00 0.00 O flip ATOM 897 ND2 ASN A 59 6.495 -9.947 -1.516 1.00 0.00 N flip ATOM 0 H ASN A 59 5.143 -5.336 -1.519 1.00 0.00 H new ATOM 0 HA ASN A 59 3.930 -7.905 -1.639 1.00 0.00 H new ATOM 0 HB2 ASN A 59 6.257 -7.534 -2.228 1.00 0.00 H new ATOM 0 HB3 ASN A 59 6.615 -6.921 -0.625 1.00 0.00 H new ATOM 0 HD21 ASN A 59 6.435 -9.758 -2.517 1.00 0.00 H new ATOM 0 HD22 ASN A 59 6.706 -10.889 -1.186 1.00 0.00 H new ATOM 904 N HIS A 60 4.450 -6.535 1.311 1.00 0.00 N ATOM 905 CA HIS A 60 4.097 -6.600 2.719 1.00 0.00 C ATOM 906 C HIS A 60 2.596 -6.383 2.909 1.00 0.00 C ATOM 907 O HIS A 60 1.962 -7.045 3.727 1.00 0.00 O ATOM 908 CB HIS A 60 4.896 -5.557 3.507 1.00 0.00 C ATOM 909 CG HIS A 60 4.180 -5.016 4.710 1.00 0.00 C ATOM 910 ND1 HIS A 60 4.058 -5.717 5.890 1.00 0.00 N ATOM 911 CD2 HIS A 60 3.485 -3.867 4.884 1.00 0.00 C ATOM 912 CE1 HIS A 60 3.310 -5.026 6.732 1.00 0.00 C ATOM 913 NE2 HIS A 60 2.952 -3.903 6.141 1.00 0.00 N ATOM 0 H HIS A 60 4.983 -5.706 1.049 1.00 0.00 H new ATOM 0 HA HIS A 60 4.346 -7.592 3.097 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.837 -6.003 3.828 1.00 0.00 H new ATOM 0 HB3 HIS A 60 5.146 -4.729 2.843 1.00 0.00 H new ATOM 0 HD1 HIS A 60 4.479 -6.626 6.083 1.00 0.00 H new ATOM 0 HD2 HIS A 60 3.373 -3.071 4.163 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.038 -5.329 7.732 1.00 0.00 H new ATOM 921 N ILE A 61 2.042 -5.436 2.157 1.00 0.00 N ATOM 922 CA ILE A 61 0.623 -5.114 2.253 1.00 0.00 C ATOM 923 C ILE A 61 -0.254 -6.318 1.959 1.00 0.00 C ATOM 924 O ILE A 61 -1.226 -6.571 2.660 1.00 0.00 O ATOM 925 CB ILE A 61 0.225 -3.976 1.297 1.00 0.00 C ATOM 926 CG1 ILE A 61 1.195 -2.796 1.447 1.00 0.00 C ATOM 927 CG2 ILE A 61 -1.218 -3.557 1.556 1.00 0.00 C ATOM 928 CD1 ILE A 61 0.590 -1.437 1.135 1.00 0.00 C ATOM 0 H ILE A 61 2.555 -4.878 1.474 1.00 0.00 H new ATOM 0 HA ILE A 61 0.463 -4.794 3.282 1.00 0.00 H new ATOM 0 HB ILE A 61 0.290 -4.328 0.267 1.00 0.00 H new ATOM 0 HG12 ILE A 61 1.577 -2.784 2.468 1.00 0.00 H new ATOM 0 HG13 ILE A 61 2.049 -2.959 0.790 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -1.491 -2.751 0.875 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -1.879 -4.409 1.394 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -1.317 -3.211 2.585 1.00 0.00 H new ATOM 0 HD11 ILE A 61 1.346 -0.663 1.267 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.235 -1.425 0.105 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -0.245 -1.247 1.809 1.00 0.00 H new ATOM 940 N ASN A 62 0.077 -7.051 0.915 1.00 0.00 N ATOM 941 CA ASN A 62 -0.715 -8.216 0.550 1.00 0.00 C ATOM 942 C ASN A 62 -0.623 -9.302 1.627 1.00 0.00 C ATOM 943 O ASN A 62 -1.596 -10.006 1.895 1.00 0.00 O ATOM 944 CB ASN A 62 -0.270 -8.764 -0.815 1.00 0.00 C ATOM 945 CG ASN A 62 0.573 -10.014 -0.689 1.00 0.00 C ATOM 946 OD1 ASN A 62 0.195 -11.089 -1.155 1.00 0.00 O ATOM 947 ND2 ASN A 62 1.722 -9.869 -0.054 1.00 0.00 N ATOM 0 H ASN A 62 0.877 -6.867 0.309 1.00 0.00 H new ATOM 0 HA ASN A 62 -1.758 -7.907 0.474 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -1.150 -8.982 -1.420 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.298 -7.998 -1.343 1.00 0.00 H new ATOM 0 HD21 ASN A 62 2.342 -10.670 0.068 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.990 -8.956 0.314 1.00 0.00 H new ATOM 954 N ALA A 63 0.561 -9.444 2.224 1.00 0.00 N ATOM 955 CA ALA A 63 0.785 -10.457 3.249 1.00 0.00 C ATOM 956 C ALA A 63 0.275 -10.023 4.617 1.00 0.00 C ATOM 957 O ALA A 63 -0.348 -10.802 5.338 1.00 0.00 O ATOM 958 CB ALA A 63 2.266 -10.795 3.327 1.00 0.00 C ATOM 0 H ALA A 63 1.377 -8.870 2.014 1.00 0.00 H new ATOM 0 HA ALA A 63 0.218 -11.342 2.961 1.00 0.00 H new ATOM 0 HB1 ALA A 63 2.426 -11.552 4.094 1.00 0.00 H new ATOM 0 HB2 ALA A 63 2.603 -11.178 2.364 1.00 0.00 H new ATOM 0 HB3 ALA A 63 2.831 -9.898 3.579 1.00 0.00 H new ATOM 964 N GLN A 64 0.571 -8.782 4.976 1.00 0.00 N ATOM 965 CA GLN A 64 0.175 -8.240 6.268 1.00 0.00 C ATOM 966 C GLN A 64 -1.149 -7.489 6.198 1.00 0.00 C ATOM 967 O GLN A 64 -1.801 -7.276 7.221 1.00 0.00 O ATOM 968 CB GLN A 64 1.269 -7.318 6.795 1.00 0.00 C ATOM 969 CG GLN A 64 2.518 -8.061 7.238 1.00 0.00 C ATOM 970 CD GLN A 64 2.277 -8.935 8.453 1.00 0.00 C ATOM 971 OE1 GLN A 64 2.286 -8.458 9.587 1.00 0.00 O ATOM 972 NE2 GLN A 64 2.061 -10.225 8.220 1.00 0.00 N ATOM 0 H GLN A 64 1.087 -8.128 4.387 1.00 0.00 H new ATOM 0 HA GLN A 64 0.035 -9.080 6.949 1.00 0.00 H new ATOM 0 HB2 GLN A 64 1.537 -6.602 6.018 1.00 0.00 H new ATOM 0 HB3 GLN A 64 0.878 -6.745 7.636 1.00 0.00 H new ATOM 0 HG2 GLN A 64 2.879 -8.679 6.416 1.00 0.00 H new ATOM 0 HG3 GLN A 64 3.304 -7.340 7.464 1.00 0.00 H new ATOM 0 HE21 GLN A 64 2.062 -10.578 7.263 1.00 0.00 H new ATOM 0 HE22 GLN A 64 1.894 -10.863 8.998 1.00 0.00 H new ATOM 981 N HIS A 65 -1.549 -7.086 4.998 1.00 0.00 N ATOM 982 CA HIS A 65 -2.806 -6.355 4.835 1.00 0.00 C ATOM 983 C HIS A 65 -3.661 -6.980 3.737 1.00 0.00 C ATOM 984 O HIS A 65 -4.761 -6.452 3.472 1.00 0.00 O ATOM 985 CB HIS A 65 -2.548 -4.874 4.516 1.00 0.00 C ATOM 986 CG HIS A 65 -1.655 -4.173 5.502 1.00 0.00 C ATOM 987 ND1 HIS A 65 -2.067 -3.787 6.762 1.00 0.00 N ATOM 988 CD2 HIS A 65 -0.364 -3.779 5.400 1.00 0.00 C ATOM 989 CE1 HIS A 65 -1.065 -3.188 7.388 1.00 0.00 C ATOM 990 NE2 HIS A 65 -0.021 -3.172 6.580 1.00 0.00 N ATOM 991 OXT HIS A 65 -3.222 -7.993 3.152 1.00 0.00 O ATOM 0 H HIS A 65 -1.032 -7.248 4.134 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.346 -6.418 5.780 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.102 -4.801 3.524 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.504 -4.352 4.475 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -2.998 -3.939 7.150 1.00 0.00 H new ATOM 0 HD2 HIS A 65 0.279 -3.918 4.544 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -1.097 -2.782 8.388 1.00 0.00 H new TER 999 HIS A 65 HETATM 1000 ZN ZN A 66 -8.094 1.498 0.080 1.00 0.00 ZN HETATM 1001 ZN ZN A 67 1.821 -2.436 6.867 1.00 0.00 ZN