USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 318 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 Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 31 HIS : no HD1:sc= -0.112 X(o=-0.11,f=-0.024) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 14:sc= 0.328 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0.931 K(o=0.93,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc= -0.0216 X(o=-0.022,f=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 HIS : no HD1:sc= -0.158 X(o=-0.16,f=-0.11) USER MOD Single : A 69 LYS NZ :NH3+ -171:sc= 0.733 (180deg=0.565) USER MOD Single : A 70 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 24 -11.912 -25.307 0.443 1.00 0.00 N ATOM 2 CA GLY A 24 -11.303 -24.184 -0.301 1.00 0.00 C ATOM 3 C GLY A 24 -10.003 -23.744 0.354 1.00 0.00 C ATOM 4 O GLY A 24 -9.918 -23.682 1.581 1.00 0.00 O ATOM 0 HA2 GLY A 24 -11.113 -24.485 -1.331 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.999 -23.346 -0.337 1.00 0.00 H new ATOM 10 N ALA A 25 -8.970 -23.453 -0.443 1.00 0.00 N ATOM 11 CA ALA A 25 -7.648 -23.042 0.045 1.00 0.00 C ATOM 12 C ALA A 25 -7.659 -21.590 0.584 1.00 0.00 C ATOM 13 O ALA A 25 -7.596 -20.626 -0.186 1.00 0.00 O ATOM 14 CB ALA A 25 -6.615 -23.243 -1.079 1.00 0.00 C ATOM 0 H ALA A 25 -9.029 -23.497 -1.460 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.367 -23.667 0.893 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.629 -22.940 -0.726 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.590 -24.294 -1.367 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.893 -22.637 -1.941 1.00 0.00 H new ATOM 20 N SER A 26 -7.753 -21.434 1.909 1.00 0.00 N ATOM 21 CA SER A 26 -7.674 -20.135 2.599 1.00 0.00 C ATOM 22 C SER A 26 -6.312 -19.446 2.415 1.00 0.00 C ATOM 23 O SER A 26 -5.294 -20.091 2.146 1.00 0.00 O ATOM 24 CB SER A 26 -7.940 -20.311 4.100 1.00 0.00 C ATOM 25 OG SER A 26 -9.230 -20.864 4.320 1.00 0.00 O ATOM 0 H SER A 26 -7.889 -22.219 2.546 1.00 0.00 H new ATOM 0 HA SER A 26 -8.437 -19.500 2.148 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.181 -20.961 4.535 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.861 -19.348 4.604 1.00 0.00 H new ATOM 0 HG SER A 26 -9.381 -20.970 5.283 1.00 0.00 H new ATOM 31 N GLU A 27 -6.280 -18.128 2.618 1.00 0.00 N ATOM 32 CA GLU A 27 -5.067 -17.299 2.585 1.00 0.00 C ATOM 33 C GLU A 27 -5.150 -16.124 3.579 1.00 0.00 C ATOM 34 O GLU A 27 -6.227 -15.786 4.078 1.00 0.00 O ATOM 35 CB GLU A 27 -4.800 -16.806 1.147 1.00 0.00 C ATOM 36 CG GLU A 27 -5.843 -15.813 0.609 1.00 0.00 C ATOM 37 CD GLU A 27 -5.591 -15.469 -0.875 1.00 0.00 C ATOM 38 OE1 GLU A 27 -6.526 -15.614 -1.701 1.00 0.00 O ATOM 39 OE2 GLU A 27 -4.463 -15.049 -1.232 1.00 0.00 O ATOM 0 H GLU A 27 -7.122 -17.588 2.816 1.00 0.00 H new ATOM 0 HA GLU A 27 -4.225 -17.916 2.900 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.818 -16.335 1.115 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -4.762 -17.669 0.482 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -6.841 -16.237 0.720 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.817 -14.900 1.204 1.00 0.00 H new ATOM 46 N GLU A 28 -4.012 -15.481 3.847 1.00 0.00 N ATOM 47 CA GLU A 28 -3.884 -14.340 4.765 1.00 0.00 C ATOM 48 C GLU A 28 -3.084 -13.212 4.092 1.00 0.00 C ATOM 49 O GLU A 28 -1.861 -13.115 4.233 1.00 0.00 O ATOM 50 CB GLU A 28 -3.262 -14.768 6.109 1.00 0.00 C ATOM 51 CG GLU A 28 -4.198 -15.660 6.942 1.00 0.00 C ATOM 52 CD GLU A 28 -3.656 -15.996 8.351 1.00 0.00 C ATOM 53 OE1 GLU A 28 -2.554 -15.537 8.745 1.00 0.00 O ATOM 54 OE2 GLU A 28 -4.346 -16.736 9.095 1.00 0.00 O ATOM 0 H GLU A 28 -3.125 -15.746 3.419 1.00 0.00 H new ATOM 0 HA GLU A 28 -4.880 -13.959 4.991 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.331 -15.303 5.919 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -3.007 -13.879 6.686 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.162 -15.162 7.044 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.375 -16.589 6.401 1.00 0.00 H new ATOM 61 N ASN A 29 -3.785 -12.373 3.324 1.00 0.00 N ATOM 62 CA ASN A 29 -3.228 -11.226 2.602 1.00 0.00 C ATOM 63 C ASN A 29 -4.108 -9.966 2.759 1.00 0.00 C ATOM 64 O ASN A 29 -5.339 -10.036 2.824 1.00 0.00 O ATOM 65 CB ASN A 29 -2.993 -11.616 1.124 1.00 0.00 C ATOM 66 CG ASN A 29 -4.249 -11.771 0.268 1.00 0.00 C ATOM 67 OD1 ASN A 29 -5.339 -12.097 0.719 1.00 0.00 O ATOM 68 ND2 ASN A 29 -4.137 -11.528 -1.018 1.00 0.00 N ATOM 0 H ASN A 29 -4.790 -12.477 3.183 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.265 -10.961 3.038 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.355 -10.860 0.666 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.442 -12.556 1.099 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.952 -11.612 -1.626 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.235 -11.255 -1.409 1.00 0.00 H new ATOM 75 N ILE A 30 -3.471 -8.793 2.807 1.00 0.00 N ATOM 76 CA ILE A 30 -4.148 -7.492 2.929 1.00 0.00 C ATOM 77 C ILE A 30 -4.429 -6.927 1.526 1.00 0.00 C ATOM 78 O ILE A 30 -3.627 -7.089 0.599 1.00 0.00 O ATOM 79 CB ILE A 30 -3.313 -6.551 3.829 1.00 0.00 C ATOM 80 CG1 ILE A 30 -3.346 -7.047 5.299 1.00 0.00 C ATOM 81 CG2 ILE A 30 -3.834 -5.102 3.775 1.00 0.00 C ATOM 82 CD1 ILE A 30 -2.214 -6.510 6.182 1.00 0.00 C ATOM 0 H ILE A 30 -2.455 -8.716 2.762 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.116 -7.600 3.418 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.290 -6.565 3.453 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.300 -6.763 5.743 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.305 -8.136 5.302 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.222 -4.471 4.420 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.780 -4.734 2.750 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.869 -5.074 4.116 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.319 -6.910 7.191 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.253 -6.816 5.768 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -2.264 -5.422 6.216 1.00 0.00 H new ATOM 94 N HIS A 31 -5.596 -6.288 1.367 1.00 0.00 N ATOM 95 CA HIS A 31 -6.147 -5.849 0.074 1.00 0.00 C ATOM 96 C HIS A 31 -6.914 -4.513 0.178 1.00 0.00 C ATOM 97 O HIS A 31 -8.145 -4.470 0.125 1.00 0.00 O ATOM 98 CB HIS A 31 -6.968 -6.997 -0.556 1.00 0.00 C ATOM 99 CG HIS A 31 -8.068 -7.576 0.310 1.00 0.00 C ATOM 100 ND1 HIS A 31 -7.942 -8.613 1.222 1.00 0.00 N ATOM 101 CD2 HIS A 31 -9.384 -7.196 0.296 1.00 0.00 C ATOM 102 CE1 HIS A 31 -9.159 -8.843 1.761 1.00 0.00 C ATOM 103 NE2 HIS A 31 -10.049 -7.990 1.213 1.00 0.00 N ATOM 0 H HIS A 31 -6.201 -6.055 2.155 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.323 -5.628 -0.604 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.414 -6.633 -1.482 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.284 -7.801 -0.827 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -9.821 -6.421 -0.317 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -9.383 -9.589 2.509 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -11.043 -7.939 1.437 1.00 0.00 H new ATOM 112 N PHE A 32 -6.182 -3.409 0.348 1.00 0.00 N ATOM 113 CA PHE A 32 -6.755 -2.054 0.296 1.00 0.00 C ATOM 114 C PHE A 32 -7.294 -1.718 -1.110 1.00 0.00 C ATOM 115 O PHE A 32 -6.666 -2.043 -2.120 1.00 0.00 O ATOM 116 CB PHE A 32 -5.692 -1.034 0.735 1.00 0.00 C ATOM 117 CG PHE A 32 -5.290 -1.148 2.190 1.00 0.00 C ATOM 118 CD1 PHE A 32 -3.996 -1.581 2.546 1.00 0.00 C ATOM 119 CD2 PHE A 32 -6.222 -0.829 3.196 1.00 0.00 C ATOM 120 CE1 PHE A 32 -3.647 -1.709 3.902 1.00 0.00 C ATOM 121 CE2 PHE A 32 -5.875 -0.968 4.550 1.00 0.00 C ATOM 122 CZ PHE A 32 -4.590 -1.414 4.902 1.00 0.00 C ATOM 0 H PHE A 32 -5.178 -3.425 0.525 1.00 0.00 H new ATOM 0 HA PHE A 32 -7.602 -2.009 0.980 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.805 -1.159 0.113 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -6.071 -0.029 0.552 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.274 -1.814 1.778 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -7.206 -0.476 2.926 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.654 -2.034 4.175 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.595 -0.732 5.320 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.326 -1.530 5.943 1.00 0.00 H new ATOM 132 N SER A 33 -8.453 -1.057 -1.181 1.00 0.00 N ATOM 133 CA SER A 33 -9.077 -0.617 -2.442 1.00 0.00 C ATOM 134 C SER A 33 -8.284 0.489 -3.151 1.00 0.00 C ATOM 135 O SER A 33 -8.124 0.470 -4.373 1.00 0.00 O ATOM 136 CB SER A 33 -10.498 -0.112 -2.164 1.00 0.00 C ATOM 137 OG SER A 33 -10.506 0.889 -1.154 1.00 0.00 O ATOM 0 H SER A 33 -8.996 -0.807 -0.355 1.00 0.00 H new ATOM 0 HA SER A 33 -9.092 -1.483 -3.104 1.00 0.00 H new ATOM 0 HB2 SER A 33 -10.928 0.291 -3.081 1.00 0.00 H new ATOM 0 HB3 SER A 33 -11.128 -0.946 -1.856 1.00 0.00 H new ATOM 0 HG SER A 33 -11.425 1.192 -1.001 1.00 0.00 H new ATOM 143 N SER A 34 -7.778 1.449 -2.373 1.00 0.00 N ATOM 144 CA SER A 34 -6.931 2.579 -2.787 1.00 0.00 C ATOM 145 C SER A 34 -6.137 3.121 -1.592 1.00 0.00 C ATOM 146 O SER A 34 -6.555 2.970 -0.441 1.00 0.00 O ATOM 147 CB SER A 34 -7.810 3.724 -3.331 1.00 0.00 C ATOM 148 OG SER A 34 -8.331 3.423 -4.615 1.00 0.00 O ATOM 0 H SER A 34 -7.959 1.462 -1.369 1.00 0.00 H new ATOM 0 HA SER A 34 -6.248 2.222 -3.558 1.00 0.00 H new ATOM 0 HB2 SER A 34 -8.632 3.911 -2.640 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.222 4.640 -3.383 1.00 0.00 H new ATOM 0 HG SER A 34 -8.215 2.468 -4.800 1.00 0.00 H new ATOM 154 N CYS A 35 -5.031 3.827 -1.853 1.00 0.00 N ATOM 155 CA CYS A 35 -4.247 4.522 -0.816 1.00 0.00 C ATOM 156 C CYS A 35 -5.055 5.500 0.059 1.00 0.00 C ATOM 157 O CYS A 35 -4.668 5.726 1.203 1.00 0.00 O ATOM 158 CB CYS A 35 -3.047 5.251 -1.436 1.00 0.00 C ATOM 159 SG CYS A 35 -1.552 4.245 -1.612 1.00 0.00 S ATOM 0 H CYS A 35 -4.650 3.935 -2.793 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.907 3.731 -0.147 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.335 5.623 -2.419 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.812 6.121 -0.822 1.00 0.00 H new ATOM 164 N LYS A 36 -6.192 6.041 -0.410 1.00 0.00 N ATOM 165 CA LYS A 36 -7.114 6.841 0.422 1.00 0.00 C ATOM 166 C LYS A 36 -7.575 6.106 1.686 1.00 0.00 C ATOM 167 O LYS A 36 -7.579 6.686 2.772 1.00 0.00 O ATOM 168 CB LYS A 36 -8.331 7.295 -0.399 1.00 0.00 C ATOM 169 CG LYS A 36 -7.993 8.418 -1.397 1.00 0.00 C ATOM 170 CD LYS A 36 -9.259 9.104 -1.933 1.00 0.00 C ATOM 171 CE LYS A 36 -9.900 10.005 -0.865 1.00 0.00 C ATOM 172 NZ LYS A 36 -11.226 10.521 -1.295 1.00 0.00 N ATOM 0 H LYS A 36 -6.500 5.937 -1.377 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.550 7.714 0.751 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.735 6.441 -0.943 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -9.112 7.640 0.278 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.357 9.158 -0.911 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.423 8.005 -2.229 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.009 9.699 -2.811 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.977 8.349 -2.253 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.013 9.444 0.063 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.236 10.843 -0.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -11.623 11.124 -0.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.116 11.078 -2.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.868 9.723 -1.474 1.00 0.00 H new ATOM 186 N GLU A 37 -7.929 4.826 1.565 1.00 0.00 N ATOM 187 CA GLU A 37 -8.336 3.983 2.699 1.00 0.00 C ATOM 188 C GLU A 37 -7.143 3.638 3.607 1.00 0.00 C ATOM 189 O GLU A 37 -7.269 3.626 4.833 1.00 0.00 O ATOM 190 CB GLU A 37 -9.016 2.717 2.154 1.00 0.00 C ATOM 191 CG GLU A 37 -9.673 1.883 3.260 1.00 0.00 C ATOM 192 CD GLU A 37 -10.501 0.725 2.669 1.00 0.00 C ATOM 193 OE1 GLU A 37 -11.752 0.830 2.636 1.00 0.00 O ATOM 194 OE2 GLU A 37 -9.906 -0.300 2.257 1.00 0.00 O ATOM 0 H GLU A 37 -7.943 4.337 0.670 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.043 4.533 3.320 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.770 3.001 1.420 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.278 2.107 1.633 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.905 1.483 3.922 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -10.316 2.521 3.866 1.00 0.00 H new ATOM 201 N ALA A 38 -5.965 3.414 3.018 1.00 0.00 N ATOM 202 CA ALA A 38 -4.723 3.178 3.751 1.00 0.00 C ATOM 203 C ALA A 38 -4.316 4.409 4.599 1.00 0.00 C ATOM 204 O ALA A 38 -4.104 4.294 5.809 1.00 0.00 O ATOM 205 CB ALA A 38 -3.656 2.770 2.724 1.00 0.00 C ATOM 0 H ALA A 38 -5.848 3.392 2.005 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.848 2.374 4.476 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.711 2.585 3.235 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.974 1.863 2.209 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.524 3.572 1.998 1.00 0.00 H new ATOM 211 N TRP A 39 -4.295 5.608 4.006 1.00 0.00 N ATOM 212 CA TRP A 39 -4.017 6.878 4.695 1.00 0.00 C ATOM 213 C TRP A 39 -5.007 7.185 5.829 1.00 0.00 C ATOM 214 O TRP A 39 -4.587 7.675 6.878 1.00 0.00 O ATOM 215 CB TRP A 39 -4.006 8.040 3.687 1.00 0.00 C ATOM 216 CG TRP A 39 -2.772 8.199 2.848 1.00 0.00 C ATOM 217 CD1 TRP A 39 -1.497 8.128 3.298 1.00 0.00 C ATOM 218 CD2 TRP A 39 -2.669 8.521 1.424 1.00 0.00 C ATOM 219 NE1 TRP A 39 -0.622 8.372 2.259 1.00 0.00 N ATOM 220 CE2 TRP A 39 -1.288 8.624 1.081 1.00 0.00 C ATOM 221 CE3 TRP A 39 -3.599 8.751 0.387 1.00 0.00 C ATOM 222 CZ2 TRP A 39 -0.852 8.914 -0.220 1.00 0.00 C ATOM 223 CZ3 TRP A 39 -3.175 9.033 -0.927 1.00 0.00 C ATOM 224 CH2 TRP A 39 -1.805 9.112 -1.233 1.00 0.00 C ATOM 0 H TRP A 39 -4.475 5.727 3.009 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.034 6.768 5.153 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -4.858 7.917 3.018 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -4.164 8.968 4.237 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.208 7.913 4.316 1.00 0.00 H new ATOM 0 HE1 TRP A 39 0.394 8.366 2.353 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -4.656 8.710 0.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 0.203 8.984 -0.440 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -3.908 9.190 -1.705 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -1.486 9.324 -2.243 1.00 0.00 H new ATOM 235 N ALA A 40 -6.293 6.849 5.672 1.00 0.00 N ATOM 236 CA ALA A 40 -7.302 6.993 6.732 1.00 0.00 C ATOM 237 C ALA A 40 -6.999 6.148 7.994 1.00 0.00 C ATOM 238 O ALA A 40 -7.454 6.483 9.091 1.00 0.00 O ATOM 239 CB ALA A 40 -8.684 6.652 6.148 1.00 0.00 C ATOM 0 H ALA A 40 -6.666 6.468 4.803 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.282 8.028 7.074 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.442 6.755 6.924 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -8.910 7.333 5.327 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.680 5.627 5.778 1.00 0.00 H new ATOM 245 N ASN A 41 -6.202 5.082 7.851 1.00 0.00 N ATOM 246 CA ASN A 41 -5.712 4.224 8.937 1.00 0.00 C ATOM 247 C ASN A 41 -4.256 4.546 9.357 1.00 0.00 C ATOM 248 O ASN A 41 -3.705 3.874 10.233 1.00 0.00 O ATOM 249 CB ASN A 41 -5.875 2.760 8.489 1.00 0.00 C ATOM 250 CG ASN A 41 -7.332 2.333 8.443 1.00 0.00 C ATOM 251 OD1 ASN A 41 -7.909 1.918 9.440 1.00 0.00 O ATOM 252 ND2 ASN A 41 -7.982 2.419 7.305 1.00 0.00 N ATOM 0 H ASN A 41 -5.867 4.781 6.936 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.303 4.411 9.834 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -5.429 2.632 7.503 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -5.329 2.110 9.172 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -8.962 2.141 7.255 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.507 2.764 6.471 1.00 0.00 H new ATOM 259 N GLY A 42 -3.617 5.554 8.747 1.00 0.00 N ATOM 260 CA GLY A 42 -2.238 5.973 9.039 1.00 0.00 C ATOM 261 C GLY A 42 -1.149 5.177 8.303 1.00 0.00 C ATOM 262 O GLY A 42 0.016 5.224 8.704 1.00 0.00 O ATOM 0 H GLY A 42 -4.056 6.116 8.018 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.132 7.027 8.783 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.067 5.887 10.112 1.00 0.00 H new ATOM 266 N TYR A 43 -1.502 4.427 7.252 1.00 0.00 N ATOM 267 CA TYR A 43 -0.565 3.628 6.452 1.00 0.00 C ATOM 268 C TYR A 43 0.110 4.533 5.407 1.00 0.00 C ATOM 269 O TYR A 43 -0.404 4.734 4.305 1.00 0.00 O ATOM 270 CB TYR A 43 -1.269 2.430 5.787 1.00 0.00 C ATOM 271 CG TYR A 43 -1.689 1.262 6.674 1.00 0.00 C ATOM 272 CD1 TYR A 43 -1.379 -0.057 6.278 1.00 0.00 C ATOM 273 CD2 TYR A 43 -2.457 1.470 7.838 1.00 0.00 C ATOM 274 CE1 TYR A 43 -1.840 -1.155 7.036 1.00 0.00 C ATOM 275 CE2 TYR A 43 -2.903 0.378 8.607 1.00 0.00 C ATOM 276 CZ TYR A 43 -2.605 -0.940 8.203 1.00 0.00 C ATOM 277 OH TYR A 43 -3.079 -1.991 8.924 1.00 0.00 O ATOM 0 H TYR A 43 -2.466 4.357 6.927 1.00 0.00 H new ATOM 0 HA TYR A 43 0.199 3.215 7.111 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.161 2.804 5.284 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -0.606 2.041 5.014 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -0.786 -0.227 5.391 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.705 2.476 8.143 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.607 -2.162 6.722 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -3.474 0.550 9.507 1.00 0.00 H new ATOM 0 HH TYR A 43 -3.583 -1.658 9.695 1.00 0.00 H new ATOM 287 N SER A 44 1.256 5.101 5.779 1.00 0.00 N ATOM 288 CA SER A 44 2.062 6.028 4.967 1.00 0.00 C ATOM 289 C SER A 44 3.527 5.588 4.872 1.00 0.00 C ATOM 290 O SER A 44 4.026 4.862 5.736 1.00 0.00 O ATOM 291 CB SER A 44 1.973 7.452 5.538 1.00 0.00 C ATOM 292 OG SER A 44 2.265 7.507 6.928 1.00 0.00 O ATOM 0 H SER A 44 1.671 4.924 6.694 1.00 0.00 H new ATOM 0 HA SER A 44 1.651 6.016 3.958 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.666 8.098 5.000 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.971 7.846 5.366 1.00 0.00 H new ATOM 0 HG SER A 44 2.196 8.433 7.240 1.00 0.00 H new ATOM 298 N ASP A 45 4.227 6.050 3.826 1.00 0.00 N ATOM 299 CA ASP A 45 5.644 5.736 3.547 1.00 0.00 C ATOM 300 C ASP A 45 5.958 4.214 3.551 1.00 0.00 C ATOM 301 O ASP A 45 7.013 3.785 4.026 1.00 0.00 O ATOM 302 CB ASP A 45 6.570 6.529 4.497 1.00 0.00 C ATOM 303 CG ASP A 45 6.329 8.045 4.497 1.00 0.00 C ATOM 304 OD1 ASP A 45 5.701 8.562 5.450 1.00 0.00 O ATOM 305 OD2 ASP A 45 6.843 8.751 3.596 1.00 0.00 O ATOM 0 H ASP A 45 3.815 6.670 3.129 1.00 0.00 H new ATOM 0 HA ASP A 45 5.844 6.058 2.525 1.00 0.00 H new ATOM 0 HB2 ASP A 45 6.438 6.152 5.511 1.00 0.00 H new ATOM 0 HB3 ASP A 45 7.606 6.338 4.218 1.00 0.00 H new ATOM 310 N ILE A 46 5.027 3.386 3.053 1.00 0.00 N ATOM 311 CA ILE A 46 5.101 1.910 3.072 1.00 0.00 C ATOM 312 C ILE A 46 6.394 1.419 2.391 1.00 0.00 C ATOM 313 O ILE A 46 6.665 1.777 1.239 1.00 0.00 O ATOM 314 CB ILE A 46 3.859 1.308 2.368 1.00 0.00 C ATOM 315 CG1 ILE A 46 2.521 1.744 3.019 1.00 0.00 C ATOM 316 CG2 ILE A 46 3.887 -0.237 2.312 1.00 0.00 C ATOM 317 CD1 ILE A 46 1.299 1.435 2.138 1.00 0.00 C ATOM 0 H ILE A 46 4.175 3.732 2.612 1.00 0.00 H new ATOM 0 HA ILE A 46 5.116 1.577 4.110 1.00 0.00 H new ATOM 0 HB ILE A 46 3.911 1.706 1.355 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.408 1.239 3.978 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.554 2.814 3.224 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.991 -0.599 1.808 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.770 -0.565 1.764 1.00 0.00 H new ATOM 0 HG23 ILE A 46 3.920 -0.637 3.325 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.392 1.763 2.646 1.00 0.00 H new ATOM 0 HD12 ILE A 46 1.393 1.961 1.188 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.245 0.362 1.955 1.00 0.00 H new ATOM 329 N HIS A 47 7.156 0.557 3.076 1.00 0.00 N ATOM 330 CA HIS A 47 8.379 -0.092 2.566 1.00 0.00 C ATOM 331 C HIS A 47 8.152 -1.571 2.203 1.00 0.00 C ATOM 332 O HIS A 47 7.103 -2.147 2.486 1.00 0.00 O ATOM 333 CB HIS A 47 9.500 0.063 3.617 1.00 0.00 C ATOM 334 CG HIS A 47 10.062 1.459 3.774 1.00 0.00 C ATOM 335 ND1 HIS A 47 10.937 1.855 4.770 1.00 0.00 N ATOM 336 CD2 HIS A 47 9.866 2.536 2.947 1.00 0.00 C ATOM 337 CE1 HIS A 47 11.265 3.146 4.557 1.00 0.00 C ATOM 338 NE2 HIS A 47 10.621 3.580 3.453 1.00 0.00 N ATOM 0 H HIS A 47 6.934 0.280 4.032 1.00 0.00 H new ATOM 0 HA HIS A 47 8.673 0.401 1.639 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.116 -0.265 4.583 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.316 -0.610 3.353 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.241 2.564 2.067 1.00 0.00 H new ATOM 0 HE1 HIS A 47 11.932 3.735 5.169 1.00 0.00 H new ATOM 0 HE2 HIS A 47 10.681 4.519 3.058 1.00 0.00 H new ATOM 347 N GLU A 48 9.144 -2.202 1.571 1.00 0.00 N ATOM 348 CA GLU A 48 9.105 -3.627 1.204 1.00 0.00 C ATOM 349 C GLU A 48 8.767 -4.529 2.407 1.00 0.00 C ATOM 350 O GLU A 48 9.387 -4.432 3.470 1.00 0.00 O ATOM 351 CB GLU A 48 10.446 -4.021 0.564 1.00 0.00 C ATOM 352 CG GLU A 48 10.447 -5.469 0.049 1.00 0.00 C ATOM 353 CD GLU A 48 11.719 -5.800 -0.758 1.00 0.00 C ATOM 354 OE1 GLU A 48 12.848 -5.554 -0.264 1.00 0.00 O ATOM 355 OE2 GLU A 48 11.604 -6.348 -1.882 1.00 0.00 O ATOM 0 H GLU A 48 10.008 -1.736 1.295 1.00 0.00 H new ATOM 0 HA GLU A 48 8.304 -3.776 0.480 1.00 0.00 H new ATOM 0 HB2 GLU A 48 10.664 -3.344 -0.262 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.245 -3.898 1.296 1.00 0.00 H new ATOM 0 HG2 GLU A 48 10.367 -6.153 0.894 1.00 0.00 H new ATOM 0 HG3 GLU A 48 9.569 -5.631 -0.577 1.00 0.00 H new ATOM 362 N GLY A 49 7.767 -5.399 2.237 1.00 0.00 N ATOM 363 CA GLY A 49 7.276 -6.328 3.263 1.00 0.00 C ATOM 364 C GLY A 49 6.024 -5.840 4.006 1.00 0.00 C ATOM 365 O GLY A 49 5.271 -6.661 4.533 1.00 0.00 O ATOM 0 H GLY A 49 7.260 -5.480 1.355 1.00 0.00 H new ATOM 0 HA2 GLY A 49 7.056 -7.287 2.794 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.070 -6.503 3.989 1.00 0.00 H new ATOM 369 N GLU A 50 5.757 -4.529 4.028 1.00 0.00 N ATOM 370 CA GLU A 50 4.477 -3.981 4.505 1.00 0.00 C ATOM 371 C GLU A 50 3.346 -4.166 3.469 1.00 0.00 C ATOM 372 O GLU A 50 3.604 -4.255 2.260 1.00 0.00 O ATOM 373 CB GLU A 50 4.612 -2.485 4.826 1.00 0.00 C ATOM 374 CG GLU A 50 5.195 -2.200 6.202 1.00 0.00 C ATOM 375 CD GLU A 50 5.314 -0.679 6.422 1.00 0.00 C ATOM 376 OE1 GLU A 50 6.238 -0.060 5.840 1.00 0.00 O ATOM 377 OE2 GLU A 50 4.480 -0.110 7.168 1.00 0.00 O ATOM 0 H GLU A 50 6.419 -3.818 3.717 1.00 0.00 H new ATOM 0 HA GLU A 50 4.218 -4.535 5.408 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.243 -2.017 4.071 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.630 -2.018 4.755 1.00 0.00 H new ATOM 0 HG2 GLU A 50 4.560 -2.638 6.972 1.00 0.00 H new ATOM 0 HG3 GLU A 50 6.176 -2.666 6.294 1.00 0.00 H new ATOM 384 N PRO A 51 2.076 -4.167 3.914 1.00 0.00 N ATOM 385 CA PRO A 51 0.921 -4.273 3.027 1.00 0.00 C ATOM 386 C PRO A 51 0.765 -3.032 2.141 1.00 0.00 C ATOM 387 O PRO A 51 0.781 -1.900 2.625 1.00 0.00 O ATOM 388 CB PRO A 51 -0.278 -4.448 3.956 1.00 0.00 C ATOM 389 CG PRO A 51 0.155 -3.752 5.243 1.00 0.00 C ATOM 390 CD PRO A 51 1.643 -4.062 5.302 1.00 0.00 C ATOM 0 HA PRO A 51 1.025 -5.107 2.334 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -1.177 -3.994 3.539 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -0.502 -5.501 4.126 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -0.035 -2.679 5.207 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -0.375 -4.141 6.112 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.187 -3.275 5.824 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.829 -4.990 5.842 1.00 0.00 H new ATOM 398 N GLY A 52 0.590 -3.253 0.837 1.00 0.00 N ATOM 399 CA GLY A 52 0.345 -2.204 -0.159 1.00 0.00 C ATOM 400 C GLY A 52 1.576 -1.796 -0.975 1.00 0.00 C ATOM 401 O GLY A 52 1.426 -1.113 -1.982 1.00 0.00 O ATOM 0 H GLY A 52 0.615 -4.189 0.432 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.431 -2.546 -0.844 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -0.045 -1.323 0.350 1.00 0.00 H new ATOM 405 N TYR A 53 2.782 -2.247 -0.605 1.00 0.00 N ATOM 406 CA TYR A 53 4.022 -2.046 -1.374 1.00 0.00 C ATOM 407 C TYR A 53 3.930 -2.545 -2.834 1.00 0.00 C ATOM 408 O TYR A 53 4.598 -2.031 -3.736 1.00 0.00 O ATOM 409 CB TYR A 53 5.134 -2.791 -0.619 1.00 0.00 C ATOM 410 CG TYR A 53 6.446 -2.944 -1.363 1.00 0.00 C ATOM 411 CD1 TYR A 53 6.731 -4.145 -2.044 1.00 0.00 C ATOM 412 CD2 TYR A 53 7.385 -1.896 -1.356 1.00 0.00 C ATOM 413 CE1 TYR A 53 7.964 -4.309 -2.705 1.00 0.00 C ATOM 414 CE2 TYR A 53 8.626 -2.068 -1.999 1.00 0.00 C ATOM 415 CZ TYR A 53 8.919 -3.269 -2.679 1.00 0.00 C ATOM 416 OH TYR A 53 10.122 -3.414 -3.300 1.00 0.00 O ATOM 0 H TYR A 53 2.928 -2.774 0.256 1.00 0.00 H new ATOM 0 HA TYR A 53 4.223 -0.978 -1.452 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.327 -2.266 0.316 1.00 0.00 H new ATOM 0 HB3 TYR A 53 4.768 -3.784 -0.358 1.00 0.00 H new ATOM 0 HD1 TYR A 53 6.002 -4.942 -2.059 1.00 0.00 H new ATOM 0 HD2 TYR A 53 7.155 -0.965 -0.860 1.00 0.00 H new ATOM 0 HE1 TYR A 53 8.179 -5.228 -3.230 1.00 0.00 H new ATOM 0 HE2 TYR A 53 9.359 -1.275 -1.971 1.00 0.00 H new ATOM 0 HH TYR A 53 10.652 -2.599 -3.180 1.00 0.00 H new ATOM 426 N SER A 54 3.095 -3.561 -3.055 1.00 0.00 N ATOM 427 CA SER A 54 2.907 -4.253 -4.336 1.00 0.00 C ATOM 428 C SER A 54 2.205 -3.393 -5.402 1.00 0.00 C ATOM 429 O SER A 54 1.415 -2.495 -5.097 1.00 0.00 O ATOM 430 CB SER A 54 2.102 -5.534 -4.072 1.00 0.00 C ATOM 431 OG SER A 54 2.919 -6.526 -3.470 1.00 0.00 O ATOM 0 H SER A 54 2.505 -3.943 -2.316 1.00 0.00 H new ATOM 0 HA SER A 54 3.892 -4.480 -4.743 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.256 -5.310 -3.423 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.693 -5.912 -5.009 1.00 0.00 H new ATOM 0 HG SER A 54 2.388 -7.333 -3.308 1.00 0.00 H new ATOM 437 N ALA A 55 2.433 -3.727 -6.679 1.00 0.00 N ATOM 438 CA ALA A 55 1.816 -3.075 -7.847 1.00 0.00 C ATOM 439 C ALA A 55 0.268 -3.052 -7.818 1.00 0.00 C ATOM 440 O ALA A 55 -0.358 -2.165 -8.403 1.00 0.00 O ATOM 441 CB ALA A 55 2.320 -3.785 -9.110 1.00 0.00 C ATOM 0 H ALA A 55 3.070 -4.480 -6.938 1.00 0.00 H new ATOM 0 HA ALA A 55 2.113 -2.026 -7.833 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.877 -3.320 -9.990 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.406 -3.704 -9.164 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.036 -4.837 -9.074 1.00 0.00 H new ATOM 447 N LYS A 56 -0.348 -4.002 -7.096 1.00 0.00 N ATOM 448 CA LYS A 56 -1.790 -4.061 -6.778 1.00 0.00 C ATOM 449 C LYS A 56 -2.354 -2.797 -6.107 1.00 0.00 C ATOM 450 O LYS A 56 -3.555 -2.547 -6.219 1.00 0.00 O ATOM 451 CB LYS A 56 -2.073 -5.308 -5.917 1.00 0.00 C ATOM 452 CG LYS A 56 -1.478 -5.202 -4.500 1.00 0.00 C ATOM 453 CD LYS A 56 -1.364 -6.538 -3.753 1.00 0.00 C ATOM 454 CE LYS A 56 -2.735 -7.178 -3.505 1.00 0.00 C ATOM 455 NZ LYS A 56 -2.621 -8.366 -2.619 1.00 0.00 N ATOM 0 H LYS A 56 0.167 -4.788 -6.698 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.311 -4.126 -7.733 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -3.150 -5.456 -5.844 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -1.663 -6.188 -6.414 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.487 -4.754 -4.569 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.095 -4.523 -3.911 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -0.743 -7.224 -4.330 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.861 -6.378 -2.799 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.404 -6.446 -3.052 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -3.180 -7.471 -4.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -3.564 -8.779 -2.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -2.001 -9.073 -3.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.219 -8.079 -1.704 1.00 0.00 H new ATOM 469 N LEU A 57 -1.509 -2.008 -5.433 1.00 0.00 N ATOM 470 CA LEU A 57 -1.880 -0.768 -4.746 1.00 0.00 C ATOM 471 C LEU A 57 -1.202 0.449 -5.383 1.00 0.00 C ATOM 472 O LEU A 57 -1.840 1.477 -5.605 1.00 0.00 O ATOM 473 CB LEU A 57 -1.451 -0.878 -3.266 1.00 0.00 C ATOM 474 CG LEU A 57 -2.577 -1.013 -2.238 1.00 0.00 C ATOM 475 CD1 LEU A 57 -3.598 0.120 -2.372 1.00 0.00 C ATOM 476 CD2 LEU A 57 -3.261 -2.373 -2.357 1.00 0.00 C ATOM 0 H LEU A 57 -0.516 -2.223 -5.349 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.958 -0.632 -4.827 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.791 -1.740 -3.165 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.863 0.005 -3.014 1.00 0.00 H new ATOM 0 HG LEU A 57 -2.128 -0.939 -1.247 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.383 -0.008 -1.627 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.101 1.078 -2.216 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.037 0.098 -3.369 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.058 -2.446 -1.616 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.683 -2.482 -3.356 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.531 -3.164 -2.184 1.00 0.00 H new ATOM 488 N ASP A 58 0.090 0.325 -5.686 1.00 0.00 N ATOM 489 CA ASP A 58 0.912 1.408 -6.213 1.00 0.00 C ATOM 490 C ASP A 58 0.966 1.348 -7.748 1.00 0.00 C ATOM 491 O ASP A 58 1.791 0.634 -8.322 1.00 0.00 O ATOM 492 CB ASP A 58 2.295 1.340 -5.549 1.00 0.00 C ATOM 493 CG ASP A 58 3.055 2.653 -5.702 1.00 0.00 C ATOM 494 OD1 ASP A 58 2.661 3.694 -5.133 1.00 0.00 O ATOM 495 OD2 ASP A 58 4.123 2.725 -6.343 1.00 0.00 O ATOM 0 H ASP A 58 0.602 -0.549 -5.569 1.00 0.00 H new ATOM 0 HA ASP A 58 0.475 2.377 -5.973 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.180 1.106 -4.491 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.873 0.530 -5.993 1.00 0.00 H new ATOM 500 N ARG A 59 0.065 2.080 -8.422 1.00 0.00 N ATOM 501 CA ARG A 59 -0.048 2.144 -9.898 1.00 0.00 C ATOM 502 C ARG A 59 1.270 2.448 -10.627 1.00 0.00 C ATOM 503 O ARG A 59 1.502 1.951 -11.729 1.00 0.00 O ATOM 504 CB ARG A 59 -1.140 3.153 -10.312 1.00 0.00 C ATOM 505 CG ARG A 59 -0.950 4.562 -9.713 1.00 0.00 C ATOM 506 CD ARG A 59 -1.888 5.606 -10.336 1.00 0.00 C ATOM 507 NE ARG A 59 -1.501 5.959 -11.719 1.00 0.00 N ATOM 508 CZ ARG A 59 -0.525 6.769 -12.099 1.00 0.00 C ATOM 509 NH1 ARG A 59 0.282 7.342 -11.248 1.00 0.00 N ATOM 510 NH2 ARG A 59 -0.336 7.023 -13.362 1.00 0.00 N ATOM 0 H ARG A 59 -0.626 2.661 -7.948 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.329 1.139 -10.213 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -1.156 3.230 -11.399 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -2.112 2.767 -10.006 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -1.123 4.521 -8.638 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.083 4.877 -9.858 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -2.908 5.221 -10.334 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -1.886 6.505 -9.720 1.00 0.00 H new ATOM 0 HE ARG A 59 -2.048 5.530 -12.465 1.00 0.00 H new ATOM 0 HH11 ARG A 59 0.173 7.172 -10.248 1.00 0.00 H new ATOM 0 HH12 ARG A 59 1.021 7.960 -11.583 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -0.941 6.597 -14.064 1.00 0.00 H new ATOM 0 HH22 ARG A 59 0.417 7.648 -13.649 1.00 0.00 H new ATOM 524 N ASP A 60 2.137 3.240 -10.000 1.00 0.00 N ATOM 525 CA ASP A 60 3.465 3.629 -10.490 1.00 0.00 C ATOM 526 C ASP A 60 4.582 2.612 -10.152 1.00 0.00 C ATOM 527 O ASP A 60 5.685 2.717 -10.691 1.00 0.00 O ATOM 528 CB ASP A 60 3.790 5.039 -9.952 1.00 0.00 C ATOM 529 CG ASP A 60 3.680 5.173 -8.423 1.00 0.00 C ATOM 530 OD1 ASP A 60 2.571 5.114 -7.855 1.00 0.00 O ATOM 531 OD2 ASP A 60 4.697 5.342 -7.716 1.00 0.00 O ATOM 0 H ASP A 60 1.925 3.650 -9.091 1.00 0.00 H new ATOM 0 HA ASP A 60 3.432 3.639 -11.579 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.801 5.307 -10.257 1.00 0.00 H new ATOM 0 HB3 ASP A 60 3.115 5.757 -10.418 1.00 0.00 H new ATOM 536 N HIS A 61 4.288 1.621 -9.295 1.00 0.00 N ATOM 537 CA HIS A 61 5.172 0.570 -8.751 1.00 0.00 C ATOM 538 C HIS A 61 6.643 0.994 -8.561 1.00 0.00 C ATOM 539 O HIS A 61 7.577 0.317 -8.995 1.00 0.00 O ATOM 540 CB HIS A 61 4.981 -0.737 -9.547 1.00 0.00 C ATOM 541 CG HIS A 61 5.546 -1.970 -8.873 1.00 0.00 C ATOM 542 ND1 HIS A 61 6.182 -3.018 -9.517 1.00 0.00 N ATOM 543 CD2 HIS A 61 5.507 -2.272 -7.535 1.00 0.00 C ATOM 544 CE1 HIS A 61 6.529 -3.936 -8.590 1.00 0.00 C ATOM 545 NE2 HIS A 61 6.133 -3.498 -7.376 1.00 0.00 N ATOM 0 H HIS A 61 3.340 1.524 -8.930 1.00 0.00 H new ATOM 0 HA HIS A 61 4.860 0.383 -7.724 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.916 -0.889 -9.721 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.451 -0.625 -10.524 1.00 0.00 H new ATOM 0 HD2 HIS A 61 5.071 -1.668 -6.753 1.00 0.00 H new ATOM 0 HE1 HIS A 61 7.039 -4.867 -8.787 1.00 0.00 H new ATOM 0 HE2 HIS A 61 6.271 -3.987 -6.491 1.00 0.00 H new ATOM 554 N ASP A 62 6.848 2.135 -7.902 1.00 0.00 N ATOM 555 CA ASP A 62 8.169 2.741 -7.643 1.00 0.00 C ATOM 556 C ASP A 62 8.866 2.202 -6.372 1.00 0.00 C ATOM 557 O ASP A 62 9.916 2.710 -5.973 1.00 0.00 O ATOM 558 CB ASP A 62 8.035 4.276 -7.600 1.00 0.00 C ATOM 559 CG ASP A 62 7.270 4.801 -6.378 1.00 0.00 C ATOM 560 OD1 ASP A 62 6.612 4.022 -5.656 1.00 0.00 O ATOM 561 OD2 ASP A 62 7.146 6.024 -6.171 1.00 0.00 O ATOM 0 H ASP A 62 6.080 2.686 -7.519 1.00 0.00 H new ATOM 0 HA ASP A 62 8.819 2.451 -8.468 1.00 0.00 H new ATOM 0 HB2 ASP A 62 9.031 4.718 -7.610 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.529 4.612 -8.505 1.00 0.00 H new ATOM 566 N GLY A 63 8.280 1.194 -5.714 1.00 0.00 N ATOM 567 CA GLY A 63 8.784 0.614 -4.465 1.00 0.00 C ATOM 568 C GLY A 63 8.418 1.415 -3.205 1.00 0.00 C ATOM 569 O GLY A 63 8.970 1.154 -2.135 1.00 0.00 O ATOM 0 H GLY A 63 7.423 0.750 -6.043 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.393 -0.399 -4.364 1.00 0.00 H new ATOM 0 HA3 GLY A 63 9.869 0.532 -4.527 1.00 0.00 H new ATOM 573 N VAL A 64 7.492 2.375 -3.306 1.00 0.00 N ATOM 574 CA VAL A 64 6.940 3.127 -2.167 1.00 0.00 C ATOM 575 C VAL A 64 5.444 3.291 -2.373 1.00 0.00 C ATOM 576 O VAL A 64 5.020 3.803 -3.413 1.00 0.00 O ATOM 577 CB VAL A 64 7.570 4.527 -2.013 1.00 0.00 C ATOM 578 CG1 VAL A 64 7.194 5.126 -0.651 1.00 0.00 C ATOM 579 CG2 VAL A 64 9.096 4.510 -2.122 1.00 0.00 C ATOM 0 H VAL A 64 7.095 2.659 -4.201 1.00 0.00 H new ATOM 0 HA VAL A 64 7.165 2.563 -1.262 1.00 0.00 H new ATOM 0 HB VAL A 64 7.177 5.130 -2.831 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.643 6.114 -0.552 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.110 5.211 -0.578 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.562 4.479 0.145 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.480 5.523 -2.006 1.00 0.00 H new ATOM 0 HG22 VAL A 64 9.510 3.873 -1.340 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.387 4.122 -3.098 1.00 0.00 H new ATOM 589 N ALA A 65 4.637 2.898 -1.392 1.00 0.00 N ATOM 590 CA ALA A 65 3.185 3.032 -1.473 1.00 0.00 C ATOM 591 C ALA A 65 2.654 4.022 -0.427 1.00 0.00 C ATOM 592 O ALA A 65 3.152 4.105 0.700 1.00 0.00 O ATOM 593 CB ALA A 65 2.550 1.637 -1.404 1.00 0.00 C ATOM 0 H ALA A 65 4.968 2.480 -0.523 1.00 0.00 H new ATOM 0 HA ALA A 65 2.898 3.468 -2.430 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.465 1.728 -1.464 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.910 1.032 -2.236 1.00 0.00 H new ATOM 0 HB3 ALA A 65 2.823 1.159 -0.463 1.00 0.00 H new ATOM 599 N CYS A 66 1.633 4.780 -0.830 1.00 0.00 N ATOM 600 CA CYS A 66 0.990 5.837 -0.049 1.00 0.00 C ATOM 601 C CYS A 66 2.012 6.838 0.551 1.00 0.00 C ATOM 602 O CYS A 66 1.971 7.208 1.729 1.00 0.00 O ATOM 603 CB CYS A 66 -0.014 5.204 0.930 1.00 0.00 C ATOM 604 SG CYS A 66 -0.995 3.795 0.308 1.00 0.00 S ATOM 0 H CYS A 66 1.213 4.668 -1.753 1.00 0.00 H new ATOM 0 HA CYS A 66 0.399 6.484 -0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.534 4.873 1.812 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -0.705 5.981 1.257 1.00 0.00 H new ATOM 609 N GLU A 67 2.982 7.239 -0.278 1.00 0.00 N ATOM 610 CA GLU A 67 4.043 8.215 0.020 1.00 0.00 C ATOM 611 C GLU A 67 3.530 9.612 0.453 1.00 0.00 C ATOM 612 O GLU A 67 2.515 10.100 -0.051 1.00 0.00 O ATOM 613 CB GLU A 67 4.994 8.336 -1.194 1.00 0.00 C ATOM 614 CG GLU A 67 4.339 8.536 -2.579 1.00 0.00 C ATOM 615 CD GLU A 67 4.165 7.228 -3.380 1.00 0.00 C ATOM 616 OE1 GLU A 67 3.442 6.293 -2.986 1.00 0.00 O ATOM 617 OE2 GLU A 67 4.741 7.064 -4.479 1.00 0.00 O ATOM 0 H GLU A 67 3.054 6.873 -1.227 1.00 0.00 H new ATOM 0 HA GLU A 67 4.578 7.827 0.887 1.00 0.00 H new ATOM 0 HB2 GLU A 67 5.669 9.173 -1.014 1.00 0.00 H new ATOM 0 HB3 GLU A 67 5.607 7.436 -1.236 1.00 0.00 H new ATOM 0 HG2 GLU A 67 3.363 9.002 -2.445 1.00 0.00 H new ATOM 0 HG3 GLU A 67 4.946 9.230 -3.161 1.00 0.00 H new ATOM 624 N LEU A 68 4.273 10.283 1.348 1.00 0.00 N ATOM 625 CA LEU A 68 3.956 11.628 1.882 1.00 0.00 C ATOM 626 C LEU A 68 4.934 12.731 1.428 1.00 0.00 C ATOM 627 O LEU A 68 4.544 13.898 1.328 1.00 0.00 O ATOM 628 CB LEU A 68 3.924 11.559 3.429 1.00 0.00 C ATOM 629 CG LEU A 68 2.528 11.503 4.076 1.00 0.00 C ATOM 630 CD1 LEU A 68 1.804 12.848 3.979 1.00 0.00 C ATOM 631 CD2 LEU A 68 1.636 10.421 3.471 1.00 0.00 C ATOM 0 H LEU A 68 5.135 9.899 1.734 1.00 0.00 H new ATOM 0 HA LEU A 68 2.983 11.907 1.477 1.00 0.00 H new ATOM 0 HB2 LEU A 68 4.484 10.679 3.745 1.00 0.00 H new ATOM 0 HB3 LEU A 68 4.450 12.429 3.822 1.00 0.00 H new ATOM 0 HG LEU A 68 2.707 11.257 5.123 1.00 0.00 H new ATOM 0 HD11 LEU A 68 0.823 12.768 4.447 1.00 0.00 H new ATOM 0 HD12 LEU A 68 2.388 13.613 4.490 1.00 0.00 H new ATOM 0 HD13 LEU A 68 1.685 13.122 2.931 1.00 0.00 H new ATOM 0 HD21 LEU A 68 0.666 10.430 3.967 1.00 0.00 H new ATOM 0 HD22 LEU A 68 1.501 10.614 2.407 1.00 0.00 H new ATOM 0 HD23 LEU A 68 2.104 9.446 3.607 1.00 0.00 H new ATOM 643 N LYS A 69 6.192 12.364 1.153 1.00 0.00 N ATOM 644 CA LYS A 69 7.312 13.282 0.851 1.00 0.00 C ATOM 645 C LYS A 69 8.246 12.813 -0.277 1.00 0.00 C ATOM 646 O LYS A 69 8.959 13.637 -0.858 1.00 0.00 O ATOM 647 CB LYS A 69 8.109 13.518 2.147 1.00 0.00 C ATOM 648 CG LYS A 69 8.673 12.217 2.750 1.00 0.00 C ATOM 649 CD LYS A 69 9.285 12.493 4.125 1.00 0.00 C ATOM 650 CE LYS A 69 9.674 11.201 4.857 1.00 0.00 C ATOM 651 NZ LYS A 69 8.486 10.418 5.296 1.00 0.00 N ATOM 0 H LYS A 69 6.475 11.384 1.132 1.00 0.00 H new ATOM 0 HA LYS A 69 6.872 14.206 0.477 1.00 0.00 H new ATOM 0 HB2 LYS A 69 8.931 14.204 1.942 1.00 0.00 H new ATOM 0 HB3 LYS A 69 7.465 14.003 2.880 1.00 0.00 H new ATOM 0 HG2 LYS A 69 7.879 11.475 2.840 1.00 0.00 H new ATOM 0 HG3 LYS A 69 9.428 11.797 2.085 1.00 0.00 H new ATOM 0 HD2 LYS A 69 10.167 13.122 4.008 1.00 0.00 H new ATOM 0 HD3 LYS A 69 8.573 13.052 4.732 1.00 0.00 H new ATOM 0 HE2 LYS A 69 10.289 10.586 4.200 1.00 0.00 H new ATOM 0 HE3 LYS A 69 10.284 11.448 5.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 8.792 9.639 5.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 7.835 11.038 5.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 8.000 10.028 4.463 1.00 0.00 H new ATOM 665 N ASN A 70 8.257 11.508 -0.572 1.00 0.00 N ATOM 666 CA ASN A 70 9.110 10.876 -1.590 1.00 0.00 C ATOM 667 C ASN A 70 8.674 11.215 -3.035 1.00 0.00 C ATOM 668 O ASN A 70 9.563 11.482 -3.873 1.00 0.00 O ATOM 669 CB ASN A 70 9.150 9.356 -1.325 1.00 0.00 C ATOM 670 CG ASN A 70 10.230 8.657 -2.138 1.00 0.00 C ATOM 671 OD1 ASN A 70 9.980 8.035 -3.160 1.00 0.00 O ATOM 672 ND2 ASN A 70 11.469 8.739 -1.703 1.00 0.00 N ATOM 673 OXT ASN A 70 7.454 11.214 -3.316 1.00 0.00 O ATOM 0 H ASN A 70 7.653 10.839 -0.094 1.00 0.00 H new ATOM 0 HA ASN A 70 10.118 11.281 -1.505 1.00 0.00 H new ATOM 0 HB2 ASN A 70 9.325 9.179 -0.264 1.00 0.00 H new ATOM 0 HB3 ASN A 70 8.179 8.922 -1.565 1.00 0.00 H new ATOM 0 HD21 ASN A 70 12.222 8.283 -2.219 1.00 0.00 H new ATOM 0 HD22 ASN A 70 11.677 9.258 -0.850 1.00 0.00 H new TER 680 ASN A 70 HETATM 681 CA CA A 101 4.542 5.022 -5.439 1.00 0.00 CA