USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 346 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 43 THR OG1 : rot 180:sc= -1.21 USER MOD Set 1.2: A 44 THR OG1 : rot 160:sc= 0.00384 USER MOD Set 2.1: A 24 HIS : no HE2:sc= -0.614 K(o=-0.46,f=-5.1!) USER MOD Set 2.2: A 26 TYR OH : rot 142:sc= 0.154 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot -160:sc= -0.445 USER MOD Single : A 9 ASN : amide:sc= -5.68! C(o=-5.7!,f=-15!) USER MOD Single : A 10 SER OG : rot -100:sc= -4.57! USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -4.43! C(o=-4.4!,f=-5!) USER MOD Single : A 21 TYR OH : rot 100:sc= -1.27 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= -0.0658 X(o=-0.066,f=0) USER MOD Single : A 25 ASN : amide:sc= -2.45! C(o=-2.4!,f=-5.7!) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0641 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0.0702 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ -148:sc= -0.677 (180deg=-1.35!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN :FLIP amide:sc= -1.3 F(o=-2.6!,f=-1.3) USER MOD Single : A 47 TYR OH : rot 30:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 3 -1.236 -3.720 -9.748 1.00 0.00 N ATOM 39 CA VAL A 3 -0.419 -4.367 -8.681 1.00 0.00 C ATOM 40 C VAL A 3 -1.328 -5.130 -7.711 1.00 0.00 C ATOM 41 O VAL A 3 -1.989 -4.545 -6.873 1.00 0.00 O ATOM 42 CB VAL A 3 0.277 -3.212 -7.963 1.00 0.00 C ATOM 43 CG1 VAL A 3 1.350 -3.769 -7.025 1.00 0.00 C ATOM 44 CG2 VAL A 3 0.928 -2.288 -8.992 1.00 0.00 C ATOM 0 HA VAL A 3 0.294 -5.087 -9.084 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.456 -2.649 -7.384 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.848 -2.946 -6.512 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.885 -4.427 -6.290 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.083 -4.332 -7.604 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.424 -1.464 -8.479 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.661 -2.849 -9.572 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.163 -1.891 -9.660 1.00 0.00 H new ATOM 54 N GLN A 4 -1.368 -6.430 -7.817 1.00 0.00 N ATOM 55 CA GLN A 4 -2.238 -7.222 -6.901 1.00 0.00 C ATOM 56 C GLN A 4 -1.405 -7.853 -5.784 1.00 0.00 C ATOM 57 O GLN A 4 -0.303 -8.316 -6.004 1.00 0.00 O ATOM 58 CB GLN A 4 -2.869 -8.304 -7.782 1.00 0.00 C ATOM 59 CG GLN A 4 -1.834 -9.390 -8.094 1.00 0.00 C ATOM 60 CD GLN A 4 -2.533 -10.587 -8.741 1.00 0.00 C ATOM 61 OE1 GLN A 4 -3.303 -11.275 -8.100 1.00 0.00 O ATOM 62 NE2 GLN A 4 -2.294 -10.869 -9.991 1.00 0.00 N ATOM 0 H GLN A 4 -0.838 -6.977 -8.496 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.993 -6.602 -6.417 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.728 -8.743 -7.275 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.237 -7.863 -8.708 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.068 -8.997 -8.763 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.329 -9.700 -7.179 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -1.648 -10.292 -10.529 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -2.753 -11.667 -10.431 1.00 0.00 H new ATOM 71 N THR A 5 -1.924 -7.883 -4.585 1.00 0.00 N ATOM 72 CA THR A 5 -1.155 -8.494 -3.463 1.00 0.00 C ATOM 73 C THR A 5 -1.857 -9.752 -2.956 1.00 0.00 C ATOM 74 O THR A 5 -2.944 -10.089 -3.382 1.00 0.00 O ATOM 75 CB THR A 5 -1.089 -7.441 -2.350 1.00 0.00 C ATOM 76 OG1 THR A 5 -0.972 -8.099 -1.097 1.00 0.00 O ATOM 77 CG2 THR A 5 -2.349 -6.568 -2.344 1.00 0.00 C ATOM 0 H THR A 5 -2.841 -7.513 -4.336 1.00 0.00 H new ATOM 0 HA THR A 5 -0.157 -8.786 -3.790 1.00 0.00 H new ATOM 0 HB THR A 5 -0.225 -6.800 -2.527 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.243 -7.488 -0.380 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.276 -5.830 -1.545 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.443 -6.058 -3.303 1.00 0.00 H new ATOM 0 HG23 THR A 5 -3.225 -7.195 -2.180 1.00 0.00 H new ATOM 85 N ARG A 6 -1.236 -10.445 -2.046 1.00 0.00 N ATOM 86 CA ARG A 6 -1.852 -11.688 -1.498 1.00 0.00 C ATOM 87 C ARG A 6 -1.135 -12.112 -0.212 1.00 0.00 C ATOM 88 O ARG A 6 -0.326 -13.018 -0.212 1.00 0.00 O ATOM 89 CB ARG A 6 -1.655 -12.742 -2.591 1.00 0.00 C ATOM 90 CG ARG A 6 -2.134 -14.103 -2.082 1.00 0.00 C ATOM 91 CD ARG A 6 -2.006 -15.141 -3.200 1.00 0.00 C ATOM 92 NE ARG A 6 -1.337 -16.312 -2.563 1.00 0.00 N ATOM 93 CZ ARG A 6 -1.431 -17.493 -3.110 1.00 0.00 C ATOM 94 NH1 ARG A 6 -2.442 -18.266 -2.827 1.00 0.00 N ATOM 95 NH2 ARG A 6 -0.510 -17.902 -3.939 1.00 0.00 N ATOM 0 H ARG A 6 -0.325 -10.205 -1.655 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.904 -11.551 -1.246 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.210 -12.461 -3.486 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.603 -12.797 -2.872 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.543 -14.409 -1.218 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.170 -14.035 -1.751 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -2.983 -15.413 -3.600 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -1.418 -14.755 -4.032 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.806 -16.190 -1.700 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.161 -17.948 -2.177 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.514 -19.189 -3.255 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.283 -17.299 -4.159 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.583 -18.825 -4.367 1.00 0.00 H new ATOM 109 N GLY A 7 -1.424 -11.464 0.883 1.00 0.00 N ATOM 110 CA GLY A 7 -0.756 -11.832 2.163 1.00 0.00 C ATOM 111 C GLY A 7 -0.834 -10.653 3.134 1.00 0.00 C ATOM 112 O GLY A 7 -0.826 -10.824 4.336 1.00 0.00 O ATOM 0 H GLY A 7 -2.093 -10.697 0.947 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.237 -12.708 2.598 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.285 -12.098 1.979 1.00 0.00 H new ATOM 116 N GLY A 8 -0.916 -9.457 2.621 1.00 0.00 N ATOM 117 CA GLY A 8 -1.000 -8.270 3.516 1.00 0.00 C ATOM 118 C GLY A 8 -2.280 -8.360 4.350 1.00 0.00 C ATOM 119 O GLY A 8 -2.468 -9.284 5.116 1.00 0.00 O ATOM 0 H GLY A 8 -0.928 -9.251 1.622 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.128 -8.229 4.169 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.000 -7.354 2.926 1.00 0.00 H new ATOM 123 N ASN A 9 -3.162 -7.412 4.204 1.00 0.00 N ATOM 124 CA ASN A 9 -4.430 -7.452 4.987 1.00 0.00 C ATOM 125 C ASN A 9 -5.625 -7.608 4.043 1.00 0.00 C ATOM 126 O ASN A 9 -6.760 -7.388 4.420 1.00 0.00 O ATOM 127 CB ASN A 9 -4.493 -6.108 5.718 1.00 0.00 C ATOM 128 CG ASN A 9 -3.218 -5.910 6.537 1.00 0.00 C ATOM 129 OD1 ASN A 9 -2.218 -6.554 6.295 1.00 0.00 O ATOM 130 ND2 ASN A 9 -3.212 -5.035 7.503 1.00 0.00 N ATOM 0 H ASN A 9 -3.061 -6.613 3.578 1.00 0.00 H new ATOM 0 HA ASN A 9 -4.460 -8.291 5.682 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -4.605 -5.296 4.999 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -5.365 -6.078 6.371 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.367 -4.891 8.056 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -4.052 -4.494 7.706 1.00 0.00 H new ATOM 137 N SER A 10 -5.380 -7.986 2.816 1.00 0.00 N ATOM 138 CA SER A 10 -6.503 -8.155 1.849 1.00 0.00 C ATOM 139 C SER A 10 -6.821 -9.642 1.660 1.00 0.00 C ATOM 140 O SER A 10 -7.732 -10.006 0.943 1.00 0.00 O ATOM 141 CB SER A 10 -5.998 -7.537 0.544 1.00 0.00 C ATOM 142 OG SER A 10 -5.840 -8.554 -0.437 1.00 0.00 O ATOM 0 H SER A 10 -4.452 -8.185 2.443 1.00 0.00 H new ATOM 0 HA SER A 10 -7.421 -7.680 2.193 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.702 -6.783 0.191 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.048 -7.031 0.714 1.00 0.00 H new ATOM 0 HG SER A 10 -4.895 -8.805 -0.498 1.00 0.00 H new ATOM 148 N ASN A 11 -6.077 -10.501 2.298 1.00 0.00 N ATOM 149 CA ASN A 11 -6.336 -11.963 2.157 1.00 0.00 C ATOM 150 C ASN A 11 -6.460 -12.343 0.679 1.00 0.00 C ATOM 151 O ASN A 11 -7.037 -13.355 0.334 1.00 0.00 O ATOM 152 CB ASN A 11 -7.659 -12.204 2.883 1.00 0.00 C ATOM 153 CG ASN A 11 -7.378 -12.676 4.311 1.00 0.00 C ATOM 154 OD1 ASN A 11 -7.512 -11.918 5.250 1.00 0.00 O ATOM 155 ND2 ASN A 11 -6.993 -13.906 4.515 1.00 0.00 N ATOM 0 H ASN A 11 -5.300 -10.255 2.912 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.527 -12.564 2.571 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -8.249 -11.287 2.901 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -8.247 -12.951 2.351 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.805 -14.231 5.463 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.880 -14.543 3.726 1.00 0.00 H new ATOM 162 N GLY A 12 -5.923 -11.540 -0.200 1.00 0.00 N ATOM 163 CA GLY A 12 -6.013 -11.862 -1.651 1.00 0.00 C ATOM 164 C GLY A 12 -6.838 -10.788 -2.360 1.00 0.00 C ATOM 165 O GLY A 12 -7.992 -10.987 -2.681 1.00 0.00 O ATOM 0 H GLY A 12 -5.427 -10.677 0.024 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.015 -11.915 -2.085 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.473 -12.840 -1.790 1.00 0.00 H new ATOM 169 N ALA A 13 -6.254 -9.647 -2.605 1.00 0.00 N ATOM 170 CA ALA A 13 -7.007 -8.558 -3.295 1.00 0.00 C ATOM 171 C ALA A 13 -6.037 -7.550 -3.916 1.00 0.00 C ATOM 172 O ALA A 13 -4.900 -7.436 -3.507 1.00 0.00 O ATOM 173 CB ALA A 13 -7.838 -7.896 -2.195 1.00 0.00 C ATOM 0 H ALA A 13 -5.290 -9.421 -2.358 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.629 -8.937 -4.106 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.423 -7.081 -2.622 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.509 -8.632 -1.753 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.175 -7.502 -1.425 1.00 0.00 H new ATOM 179 N LEU A 14 -6.477 -6.818 -4.903 1.00 0.00 N ATOM 180 CA LEU A 14 -5.579 -5.818 -5.549 1.00 0.00 C ATOM 181 C LEU A 14 -5.474 -4.563 -4.680 1.00 0.00 C ATOM 182 O LEU A 14 -6.430 -4.153 -4.052 1.00 0.00 O ATOM 183 CB LEU A 14 -6.244 -5.488 -6.886 1.00 0.00 C ATOM 184 CG LEU A 14 -5.191 -5.496 -7.998 1.00 0.00 C ATOM 185 CD1 LEU A 14 -5.536 -6.583 -9.017 1.00 0.00 C ATOM 186 CD2 LEU A 14 -5.170 -4.132 -8.692 1.00 0.00 C ATOM 0 H LEU A 14 -7.419 -6.869 -5.290 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.567 -6.200 -5.682 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.025 -6.216 -7.105 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.725 -4.511 -6.833 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.210 -5.699 -7.569 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.787 -6.590 -9.809 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.550 -7.554 -8.522 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.517 -6.381 -9.447 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.420 -4.138 -9.483 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.150 -3.928 -9.122 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.924 -3.358 -7.965 1.00 0.00 H new ATOM 198 N CYS A 15 -4.325 -3.943 -4.643 1.00 0.00 N ATOM 199 CA CYS A 15 -4.185 -2.713 -3.814 1.00 0.00 C ATOM 200 C CYS A 15 -4.923 -1.549 -4.481 1.00 0.00 C ATOM 201 O CYS A 15 -5.376 -1.658 -5.602 1.00 0.00 O ATOM 202 CB CYS A 15 -2.691 -2.425 -3.747 1.00 0.00 C ATOM 203 SG CYS A 15 -2.348 -1.587 -2.184 1.00 0.00 S ATOM 0 H CYS A 15 -3.486 -4.232 -5.146 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.610 -2.843 -2.819 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.122 -3.352 -3.814 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.386 -1.802 -4.588 1.00 0.00 H new ATOM 208 N HIS A 16 -5.043 -0.433 -3.813 1.00 0.00 N ATOM 209 CA HIS A 16 -5.750 0.722 -4.438 1.00 0.00 C ATOM 210 C HIS A 16 -4.940 2.004 -4.271 1.00 0.00 C ATOM 211 O HIS A 16 -4.024 2.086 -3.476 1.00 0.00 O ATOM 212 CB HIS A 16 -7.102 0.814 -3.721 1.00 0.00 C ATOM 213 CG HIS A 16 -7.602 2.237 -3.690 1.00 0.00 C ATOM 214 ND1 HIS A 16 -7.019 3.214 -2.900 1.00 0.00 N ATOM 215 CD2 HIS A 16 -8.640 2.854 -4.345 1.00 0.00 C ATOM 216 CE1 HIS A 16 -7.705 4.356 -3.095 1.00 0.00 C ATOM 217 NE2 HIS A 16 -8.701 4.192 -3.967 1.00 0.00 N ATOM 0 H HIS A 16 -4.686 -0.272 -2.871 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.883 0.586 -5.511 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.830 0.180 -4.227 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -7.004 0.437 -2.703 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -9.307 2.374 -5.046 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -7.477 5.291 -2.605 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -9.365 4.896 -4.288 1.00 0.00 H new ATOM 225 N PHE A 17 -5.284 3.002 -5.026 1.00 0.00 N ATOM 226 CA PHE A 17 -4.550 4.300 -4.942 1.00 0.00 C ATOM 227 C PHE A 17 -5.483 5.465 -5.290 1.00 0.00 C ATOM 228 O PHE A 17 -6.418 5.298 -6.048 1.00 0.00 O ATOM 229 CB PHE A 17 -3.433 4.207 -5.987 1.00 0.00 C ATOM 230 CG PHE A 17 -2.820 2.827 -5.979 1.00 0.00 C ATOM 231 CD1 PHE A 17 -3.463 1.771 -6.635 1.00 0.00 C ATOM 232 CD2 PHE A 17 -1.604 2.606 -5.321 1.00 0.00 C ATOM 233 CE1 PHE A 17 -2.891 0.494 -6.634 1.00 0.00 C ATOM 234 CE2 PHE A 17 -1.032 1.328 -5.320 1.00 0.00 C ATOM 235 CZ PHE A 17 -1.676 0.272 -5.976 1.00 0.00 C ATOM 0 H PHE A 17 -6.046 2.980 -5.704 1.00 0.00 H new ATOM 0 HA PHE A 17 -4.164 4.476 -3.938 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.832 4.429 -6.977 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.667 4.954 -5.778 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -4.401 1.942 -7.142 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.108 3.421 -4.815 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -3.387 -0.320 -7.141 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.094 1.157 -4.813 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.235 -0.714 -5.974 1.00 0.00 H new ATOM 245 N PRO A 18 -5.178 6.622 -4.758 1.00 0.00 N ATOM 246 CA PRO A 18 -4.028 6.793 -3.834 1.00 0.00 C ATOM 247 C PRO A 18 -4.389 6.242 -2.451 1.00 0.00 C ATOM 248 O PRO A 18 -5.484 5.767 -2.235 1.00 0.00 O ATOM 249 CB PRO A 18 -3.884 8.318 -3.776 1.00 0.00 C ATOM 250 CG PRO A 18 -4.985 8.948 -4.655 1.00 0.00 C ATOM 251 CD PRO A 18 -5.953 7.837 -5.083 1.00 0.00 C ATOM 0 HA PRO A 18 -3.121 6.278 -4.149 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -3.974 8.668 -2.748 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.898 8.619 -4.130 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.516 9.722 -4.102 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.545 9.427 -5.530 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.894 7.881 -4.535 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.199 7.894 -6.143 1.00 0.00 H new ATOM 259 N PHE A 19 -3.493 6.318 -1.503 1.00 0.00 N ATOM 260 CA PHE A 19 -3.831 5.811 -0.140 1.00 0.00 C ATOM 261 C PHE A 19 -3.111 6.623 0.939 1.00 0.00 C ATOM 262 O PHE A 19 -1.899 6.705 0.973 1.00 0.00 O ATOM 263 CB PHE A 19 -3.400 4.342 -0.120 1.00 0.00 C ATOM 264 CG PHE A 19 -1.896 4.211 -0.047 1.00 0.00 C ATOM 265 CD1 PHE A 19 -1.089 4.709 -1.073 1.00 0.00 C ATOM 266 CD2 PHE A 19 -1.310 3.551 1.038 1.00 0.00 C ATOM 267 CE1 PHE A 19 0.299 4.547 -1.019 1.00 0.00 C ATOM 268 CE2 PHE A 19 0.078 3.391 1.098 1.00 0.00 C ATOM 269 CZ PHE A 19 0.884 3.887 0.068 1.00 0.00 C ATOM 0 H PHE A 19 -2.555 6.703 -1.610 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.896 5.908 0.072 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.853 3.840 0.735 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.768 3.841 -1.015 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.539 5.221 -1.911 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.931 3.164 1.832 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.919 4.931 -1.815 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.527 2.885 1.939 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.956 3.761 0.111 1.00 0.00 H new ATOM 279 N LEU A 20 -3.864 7.231 1.820 1.00 0.00 N ATOM 280 CA LEU A 20 -3.250 8.050 2.906 1.00 0.00 C ATOM 281 C LEU A 20 -2.410 7.168 3.830 1.00 0.00 C ATOM 282 O LEU A 20 -2.902 6.609 4.790 1.00 0.00 O ATOM 283 CB LEU A 20 -4.435 8.639 3.670 1.00 0.00 C ATOM 284 CG LEU A 20 -3.937 9.687 4.665 1.00 0.00 C ATOM 285 CD1 LEU A 20 -2.991 10.657 3.955 1.00 0.00 C ATOM 286 CD2 LEU A 20 -5.132 10.460 5.228 1.00 0.00 C ATOM 0 H LEU A 20 -4.883 7.194 1.833 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.586 8.821 2.514 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.141 9.091 2.973 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.970 7.849 4.197 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.406 9.193 5.479 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.636 11.404 4.665 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.141 10.107 3.552 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.521 11.152 3.142 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.780 11.208 5.938 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.662 10.954 4.414 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.807 9.769 5.734 1.00 0.00 H new ATOM 298 N TYR A 21 -1.145 7.039 3.549 1.00 0.00 N ATOM 299 CA TYR A 21 -0.275 6.194 4.413 1.00 0.00 C ATOM 300 C TYR A 21 0.387 7.056 5.493 1.00 0.00 C ATOM 301 O TYR A 21 1.242 7.872 5.212 1.00 0.00 O ATOM 302 CB TYR A 21 0.770 5.619 3.460 1.00 0.00 C ATOM 303 CG TYR A 21 1.940 5.087 4.260 1.00 0.00 C ATOM 304 CD1 TYR A 21 1.711 4.378 5.447 1.00 0.00 C ATOM 305 CD2 TYR A 21 3.251 5.314 3.826 1.00 0.00 C ATOM 306 CE1 TYR A 21 2.792 3.897 6.196 1.00 0.00 C ATOM 307 CE2 TYR A 21 4.332 4.836 4.579 1.00 0.00 C ATOM 308 CZ TYR A 21 4.102 4.128 5.764 1.00 0.00 C ATOM 309 OH TYR A 21 5.166 3.656 6.503 1.00 0.00 O ATOM 0 H TYR A 21 -0.675 7.482 2.759 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.828 5.411 4.932 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.332 4.821 2.861 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.109 6.389 2.767 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.700 4.202 5.784 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.430 5.858 2.910 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.614 3.347 7.108 1.00 0.00 H new ATOM 0 HE2 TYR A 21 5.343 5.014 4.245 1.00 0.00 H new ATOM 0 HH TYR A 21 5.502 2.828 6.101 1.00 0.00 H new ATOM 319 N ASN A 22 -0.009 6.891 6.727 1.00 0.00 N ATOM 320 CA ASN A 22 0.593 7.711 7.815 1.00 0.00 C ATOM 321 C ASN A 22 0.285 9.185 7.562 1.00 0.00 C ATOM 322 O ASN A 22 1.160 10.029 7.587 1.00 0.00 O ATOM 323 CB ASN A 22 2.098 7.454 7.727 1.00 0.00 C ATOM 324 CG ASN A 22 2.548 6.638 8.939 1.00 0.00 C ATOM 325 OD1 ASN A 22 2.136 5.508 9.112 1.00 0.00 O ATOM 326 ND2 ASN A 22 3.383 7.165 9.793 1.00 0.00 N ATOM 0 H ASN A 22 -0.721 6.225 7.027 1.00 0.00 H new ATOM 0 HA ASN A 22 0.202 7.456 8.800 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.333 6.918 6.807 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.638 8.400 7.692 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.689 6.628 10.605 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.729 8.113 9.649 1.00 0.00 H new ATOM 333 N ASN A 23 -0.953 9.499 7.305 1.00 0.00 N ATOM 334 CA ASN A 23 -1.319 10.914 7.033 1.00 0.00 C ATOM 335 C ASN A 23 -0.507 11.428 5.843 1.00 0.00 C ATOM 336 O ASN A 23 -0.267 12.611 5.701 1.00 0.00 O ATOM 337 CB ASN A 23 -0.961 11.677 8.308 1.00 0.00 C ATOM 338 CG ASN A 23 -2.134 12.576 8.704 1.00 0.00 C ATOM 339 OD1 ASN A 23 -1.998 13.782 8.760 1.00 0.00 O ATOM 340 ND2 ASN A 23 -3.289 12.036 8.983 1.00 0.00 N ATOM 0 H ASN A 23 -1.727 8.836 7.272 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.373 11.035 6.784 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.736 10.978 9.113 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.066 12.277 8.147 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.077 12.626 9.248 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.403 11.024 8.936 1.00 0.00 H new ATOM 347 N HIS A 24 -0.086 10.538 4.988 1.00 0.00 N ATOM 348 CA HIS A 24 0.708 10.950 3.797 1.00 0.00 C ATOM 349 C HIS A 24 0.050 10.397 2.533 1.00 0.00 C ATOM 350 O HIS A 24 0.328 9.294 2.104 1.00 0.00 O ATOM 351 CB HIS A 24 2.088 10.327 4.004 1.00 0.00 C ATOM 352 CG HIS A 24 3.144 11.388 3.866 1.00 0.00 C ATOM 353 ND1 HIS A 24 3.730 11.695 2.649 1.00 0.00 N ATOM 354 CD2 HIS A 24 3.731 12.223 4.786 1.00 0.00 C ATOM 355 CE1 HIS A 24 4.625 12.676 2.865 1.00 0.00 C ATOM 356 NE2 HIS A 24 4.666 13.035 4.150 1.00 0.00 N ATOM 0 H HIS A 24 -0.259 9.536 5.064 1.00 0.00 H new ATOM 0 HA HIS A 24 0.771 12.032 3.685 1.00 0.00 H new ATOM 0 HB2 HIS A 24 2.147 9.867 4.990 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.255 9.536 3.273 1.00 0.00 H new ATOM 0 HD1 HIS A 24 3.521 11.257 1.752 1.00 0.00 H new ATOM 0 HD2 HIS A 24 3.502 12.246 5.841 1.00 0.00 H new ATOM 0 HE1 HIS A 24 5.236 13.119 2.093 1.00 0.00 H new ATOM 364 N ASN A 25 -0.837 11.148 1.950 1.00 0.00 N ATOM 365 CA ASN A 25 -1.540 10.667 0.728 1.00 0.00 C ATOM 366 C ASN A 25 -0.549 10.335 -0.389 1.00 0.00 C ATOM 367 O ASN A 25 -0.077 11.203 -1.096 1.00 0.00 O ATOM 368 CB ASN A 25 -2.437 11.830 0.311 1.00 0.00 C ATOM 369 CG ASN A 25 -3.860 11.581 0.811 1.00 0.00 C ATOM 370 OD1 ASN A 25 -4.252 10.456 1.054 1.00 0.00 O ATOM 371 ND2 ASN A 25 -4.634 12.625 0.965 1.00 0.00 N ATOM 0 H ASN A 25 -1.108 12.079 2.267 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.101 9.753 0.921 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.054 12.764 0.722 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.434 11.934 -0.774 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.591 12.506 1.296 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.280 13.558 0.754 1.00 0.00 H new ATOM 377 N TYR A 26 -0.252 9.078 -0.570 1.00 0.00 N ATOM 378 CA TYR A 26 0.683 8.682 -1.660 1.00 0.00 C ATOM 379 C TYR A 26 -0.124 8.117 -2.830 1.00 0.00 C ATOM 380 O TYR A 26 -1.328 7.975 -2.749 1.00 0.00 O ATOM 381 CB TYR A 26 1.573 7.594 -1.058 1.00 0.00 C ATOM 382 CG TYR A 26 2.696 8.225 -0.272 1.00 0.00 C ATOM 383 CD1 TYR A 26 3.653 9.015 -0.919 1.00 0.00 C ATOM 384 CD2 TYR A 26 2.784 8.012 1.107 1.00 0.00 C ATOM 385 CE1 TYR A 26 4.697 9.591 -0.186 1.00 0.00 C ATOM 386 CE2 TYR A 26 3.827 8.587 1.841 1.00 0.00 C ATOM 387 CZ TYR A 26 4.784 9.377 1.195 1.00 0.00 C ATOM 388 OH TYR A 26 5.814 9.944 1.919 1.00 0.00 O ATOM 0 H TYR A 26 -0.617 8.308 -0.010 1.00 0.00 H new ATOM 0 HA TYR A 26 1.273 9.520 -2.031 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.983 6.947 -0.409 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.980 6.966 -1.850 1.00 0.00 H new ATOM 0 HD1 TYR A 26 3.586 9.180 -1.984 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.045 7.402 1.606 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.435 10.201 -0.686 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.893 8.421 2.906 1.00 0.00 H new ATOM 0 HH TYR A 26 5.477 10.239 2.791 1.00 0.00 H new ATOM 398 N THR A 27 0.519 7.784 -3.911 1.00 0.00 N ATOM 399 CA THR A 27 -0.230 7.218 -5.068 1.00 0.00 C ATOM 400 C THR A 27 0.563 6.064 -5.682 1.00 0.00 C ATOM 401 O THR A 27 0.354 5.683 -6.817 1.00 0.00 O ATOM 402 CB THR A 27 -0.366 8.372 -6.064 1.00 0.00 C ATOM 403 OG1 THR A 27 -0.527 9.591 -5.353 1.00 0.00 O ATOM 404 CG2 THR A 27 -1.584 8.135 -6.958 1.00 0.00 C ATOM 0 H THR A 27 1.526 7.878 -4.045 1.00 0.00 H new ATOM 0 HA THR A 27 -1.204 6.822 -4.780 1.00 0.00 H new ATOM 0 HB THR A 27 0.530 8.427 -6.683 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.613 10.332 -5.989 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.680 8.957 -7.667 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.459 7.199 -7.502 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.482 8.080 -6.342 1.00 0.00 H new ATOM 412 N ASP A 28 1.479 5.511 -4.935 1.00 0.00 N ATOM 413 CA ASP A 28 2.297 4.383 -5.461 1.00 0.00 C ATOM 414 C ASP A 28 2.771 3.501 -4.303 1.00 0.00 C ATOM 415 O ASP A 28 2.301 3.619 -3.189 1.00 0.00 O ATOM 416 CB ASP A 28 3.485 5.050 -6.153 1.00 0.00 C ATOM 417 CG ASP A 28 3.055 5.544 -7.536 1.00 0.00 C ATOM 418 OD1 ASP A 28 2.583 6.666 -7.622 1.00 0.00 O ATOM 419 OD2 ASP A 28 3.204 4.793 -8.485 1.00 0.00 O ATOM 0 H ASP A 28 1.696 5.793 -3.979 1.00 0.00 H new ATOM 0 HA ASP A 28 1.739 3.742 -6.143 1.00 0.00 H new ATOM 0 HB2 ASP A 28 3.848 5.885 -5.553 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.309 4.343 -6.247 1.00 0.00 H new ATOM 424 N CYS A 29 3.692 2.616 -4.557 1.00 0.00 N ATOM 425 CA CYS A 29 4.189 1.724 -3.468 1.00 0.00 C ATOM 426 C CYS A 29 5.279 2.433 -2.663 1.00 0.00 C ATOM 427 O CYS A 29 6.159 3.064 -3.213 1.00 0.00 O ATOM 428 CB CYS A 29 4.772 0.493 -4.170 1.00 0.00 C ATOM 429 SG CYS A 29 3.720 0.013 -5.564 1.00 0.00 S ATOM 0 H CYS A 29 4.123 2.470 -5.470 1.00 0.00 H new ATOM 0 HA CYS A 29 3.392 1.454 -2.775 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.780 0.710 -4.523 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.853 -0.334 -3.464 1.00 0.00 H new ATOM 434 N THR A 30 5.235 2.325 -1.365 1.00 0.00 N ATOM 435 CA THR A 30 6.279 2.983 -0.531 1.00 0.00 C ATOM 436 C THR A 30 6.996 1.942 0.328 1.00 0.00 C ATOM 437 O THR A 30 6.388 1.039 0.863 1.00 0.00 O ATOM 438 CB THR A 30 5.516 3.977 0.346 1.00 0.00 C ATOM 439 OG1 THR A 30 6.418 4.596 1.252 1.00 0.00 O ATOM 440 CG2 THR A 30 4.429 3.239 1.131 1.00 0.00 C ATOM 0 H THR A 30 4.523 1.811 -0.846 1.00 0.00 H new ATOM 0 HA THR A 30 7.042 3.477 -1.132 1.00 0.00 H new ATOM 0 HB THR A 30 5.054 4.737 -0.284 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.931 5.235 1.814 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.886 3.948 1.756 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.737 2.764 0.436 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.889 2.478 1.762 1.00 0.00 H new ATOM 448 N SER A 31 8.289 2.056 0.455 1.00 0.00 N ATOM 449 CA SER A 31 9.047 1.066 1.273 1.00 0.00 C ATOM 450 C SER A 31 9.365 1.662 2.649 1.00 0.00 C ATOM 451 O SER A 31 10.365 1.343 3.259 1.00 0.00 O ATOM 452 CB SER A 31 10.336 0.814 0.489 1.00 0.00 C ATOM 453 OG SER A 31 10.817 2.040 -0.041 1.00 0.00 O ATOM 0 H SER A 31 8.854 2.791 0.029 1.00 0.00 H new ATOM 0 HA SER A 31 8.486 0.147 1.442 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.088 0.367 1.139 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.150 0.105 -0.318 1.00 0.00 H new ATOM 0 HG SER A 31 11.644 1.878 -0.542 1.00 0.00 H new ATOM 459 N GLU A 32 8.522 2.535 3.135 1.00 0.00 N ATOM 460 CA GLU A 32 8.775 3.163 4.467 1.00 0.00 C ATOM 461 C GLU A 32 8.654 2.125 5.585 1.00 0.00 C ATOM 462 O GLU A 32 8.930 2.400 6.736 1.00 0.00 O ATOM 463 CB GLU A 32 7.690 4.234 4.605 1.00 0.00 C ATOM 464 CG GLU A 32 7.861 4.969 5.936 1.00 0.00 C ATOM 465 CD GLU A 32 8.336 6.399 5.673 1.00 0.00 C ATOM 466 OE1 GLU A 32 7.756 7.047 4.815 1.00 0.00 O ATOM 467 OE2 GLU A 32 9.271 6.823 6.331 1.00 0.00 O ATOM 0 H GLU A 32 7.669 2.841 2.667 1.00 0.00 H new ATOM 0 HA GLU A 32 9.779 3.581 4.541 1.00 0.00 H new ATOM 0 HB2 GLU A 32 7.754 4.940 3.777 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.703 3.774 4.556 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.916 4.983 6.480 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.582 4.445 6.563 1.00 0.00 H new ATOM 474 N GLY A 33 8.249 0.935 5.256 1.00 0.00 N ATOM 475 CA GLY A 33 8.117 -0.122 6.297 1.00 0.00 C ATOM 476 C GLY A 33 8.863 -1.374 5.839 1.00 0.00 C ATOM 477 O GLY A 33 8.723 -2.438 6.408 1.00 0.00 O ATOM 0 H GLY A 33 8.002 0.645 4.310 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.523 0.231 7.245 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.065 -0.353 6.467 1.00 0.00 H new ATOM 555 N MET A 38 11.765 -4.780 -1.763 1.00 0.00 N ATOM 556 CA MET A 38 10.508 -4.463 -2.501 1.00 0.00 C ATOM 557 C MET A 38 9.732 -3.346 -1.795 1.00 0.00 C ATOM 558 O MET A 38 10.170 -2.799 -0.802 1.00 0.00 O ATOM 559 CB MET A 38 9.705 -5.764 -2.493 1.00 0.00 C ATOM 560 CG MET A 38 9.814 -6.440 -3.861 1.00 0.00 C ATOM 561 SD MET A 38 8.194 -6.434 -4.670 1.00 0.00 S ATOM 562 CE MET A 38 7.892 -8.217 -4.595 1.00 0.00 C ATOM 0 HA MET A 38 10.707 -4.111 -3.513 1.00 0.00 H new ATOM 0 HB2 MET A 38 10.079 -6.430 -1.716 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.660 -5.558 -2.260 1.00 0.00 H new ATOM 0 HG2 MET A 38 10.543 -5.917 -4.480 1.00 0.00 H new ATOM 0 HG3 MET A 38 10.170 -7.464 -3.745 1.00 0.00 H new ATOM 0 HE1 MET A 38 6.927 -8.442 -5.048 1.00 0.00 H new ATOM 0 HE2 MET A 38 8.678 -8.742 -5.137 1.00 0.00 H new ATOM 0 HE3 MET A 38 7.889 -8.542 -3.555 1.00 0.00 H new ATOM 572 N LYS A 39 8.581 -3.005 -2.310 1.00 0.00 N ATOM 573 CA LYS A 39 7.760 -1.924 -1.688 1.00 0.00 C ATOM 574 C LYS A 39 6.325 -2.422 -1.472 1.00 0.00 C ATOM 575 O LYS A 39 5.878 -3.351 -2.120 1.00 0.00 O ATOM 576 CB LYS A 39 7.786 -0.786 -2.710 1.00 0.00 C ATOM 577 CG LYS A 39 7.689 0.547 -1.983 1.00 0.00 C ATOM 578 CD LYS A 39 8.281 1.654 -2.858 1.00 0.00 C ATOM 579 CE LYS A 39 9.737 1.319 -3.186 1.00 0.00 C ATOM 580 NZ LYS A 39 9.721 0.877 -4.611 1.00 0.00 N ATOM 0 H LYS A 39 8.171 -3.432 -3.141 1.00 0.00 H new ATOM 0 HA LYS A 39 8.140 -1.610 -0.716 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.705 -0.828 -3.295 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.958 -0.892 -3.410 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.648 0.771 -1.751 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.223 0.495 -1.034 1.00 0.00 H new ATOM 0 HD2 LYS A 39 7.704 1.754 -3.777 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.224 2.611 -2.340 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.382 2.187 -3.049 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.118 0.533 -2.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.461 0.161 -4.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.792 0.467 -4.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.899 1.694 -5.230 1.00 0.00 H new ATOM 594 N TRP A 40 5.594 -1.816 -0.573 1.00 0.00 N ATOM 595 CA TRP A 40 4.191 -2.268 -0.337 1.00 0.00 C ATOM 596 C TRP A 40 3.210 -1.153 -0.691 1.00 0.00 C ATOM 597 O TRP A 40 3.597 -0.065 -1.067 1.00 0.00 O ATOM 598 CB TRP A 40 4.102 -2.597 1.157 1.00 0.00 C ATOM 599 CG TRP A 40 4.289 -1.348 1.953 1.00 0.00 C ATOM 600 CD1 TRP A 40 5.484 -0.842 2.324 1.00 0.00 C ATOM 601 CD2 TRP A 40 3.275 -0.442 2.484 1.00 0.00 C ATOM 602 NE1 TRP A 40 5.277 0.321 3.036 1.00 0.00 N ATOM 603 CE2 TRP A 40 3.933 0.610 3.164 1.00 0.00 C ATOM 604 CE3 TRP A 40 1.865 -0.424 2.442 1.00 0.00 C ATOM 605 CZ2 TRP A 40 3.225 1.640 3.776 1.00 0.00 C ATOM 606 CZ3 TRP A 40 1.150 0.614 3.061 1.00 0.00 C ATOM 607 CH2 TRP A 40 1.829 1.645 3.726 1.00 0.00 C ATOM 0 H TRP A 40 5.905 -1.034 0.004 1.00 0.00 H new ATOM 0 HA TRP A 40 3.939 -3.131 -0.954 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.135 -3.045 1.385 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.863 -3.329 1.425 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.447 -1.277 2.100 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.025 0.897 3.421 1.00 0.00 H new ATOM 0 HE3 TRP A 40 1.333 -1.213 1.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.752 2.432 4.287 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.071 0.618 3.025 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.274 2.442 4.199 1.00 0.00 H new ATOM 618 N CYS A 41 1.943 -1.421 -0.581 1.00 0.00 N ATOM 619 CA CYS A 41 0.928 -0.379 -0.916 1.00 0.00 C ATOM 620 C CYS A 41 -0.255 -0.453 0.060 1.00 0.00 C ATOM 621 O CYS A 41 -0.410 -1.407 0.793 1.00 0.00 O ATOM 622 CB CYS A 41 0.494 -0.719 -2.353 1.00 0.00 C ATOM 623 SG CYS A 41 -1.149 -0.055 -2.693 1.00 0.00 S ATOM 0 H CYS A 41 1.562 -2.316 -0.274 1.00 0.00 H new ATOM 0 HA CYS A 41 1.319 0.636 -0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.212 -0.308 -3.063 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.491 -1.800 -2.492 1.00 0.00 H new ATOM 628 N GLY A 42 -1.092 0.550 0.072 1.00 0.00 N ATOM 629 CA GLY A 42 -2.260 0.536 0.997 1.00 0.00 C ATOM 630 C GLY A 42 -3.493 0.006 0.264 1.00 0.00 C ATOM 631 O GLY A 42 -3.749 0.345 -0.876 1.00 0.00 O ATOM 0 H GLY A 42 -1.017 1.378 -0.519 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.043 -0.090 1.863 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.452 1.542 1.371 1.00 0.00 H new ATOM 635 N THR A 43 -4.256 -0.825 0.912 1.00 0.00 N ATOM 636 CA THR A 43 -5.470 -1.388 0.256 1.00 0.00 C ATOM 637 C THR A 43 -6.706 -0.538 0.583 1.00 0.00 C ATOM 638 O THR A 43 -7.740 -0.671 -0.040 1.00 0.00 O ATOM 639 CB THR A 43 -5.609 -2.797 0.836 1.00 0.00 C ATOM 640 OG1 THR A 43 -6.131 -2.716 2.156 1.00 0.00 O ATOM 641 CG2 THR A 43 -4.235 -3.478 0.868 1.00 0.00 C ATOM 0 H THR A 43 -4.093 -1.140 1.868 1.00 0.00 H new ATOM 0 HA THR A 43 -5.384 -1.399 -0.831 1.00 0.00 H new ATOM 0 HB THR A 43 -6.286 -3.381 0.213 1.00 0.00 H new ATOM 0 HG1 THR A 43 -6.222 -3.618 2.528 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.336 -4.482 1.281 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.836 -3.541 -0.145 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.555 -2.896 1.490 1.00 0.00 H new ATOM 649 N THR A 44 -6.609 0.333 1.552 1.00 0.00 N ATOM 650 CA THR A 44 -7.782 1.183 1.909 1.00 0.00 C ATOM 651 C THR A 44 -7.577 2.621 1.414 1.00 0.00 C ATOM 652 O THR A 44 -6.643 2.913 0.694 1.00 0.00 O ATOM 653 CB THR A 44 -7.847 1.149 3.437 1.00 0.00 C ATOM 654 OG1 THR A 44 -6.628 0.634 3.955 1.00 0.00 O ATOM 655 CG2 THR A 44 -9.006 0.255 3.875 1.00 0.00 C ATOM 0 H THR A 44 -5.770 0.492 2.110 1.00 0.00 H new ATOM 0 HA THR A 44 -8.702 0.821 1.451 1.00 0.00 H new ATOM 0 HB THR A 44 -8.002 2.159 3.817 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.532 0.901 4.893 1.00 0.00 H new ATOM 0 HG21 THR A 44 -9.054 0.229 4.964 1.00 0.00 H new ATOM 0 HG22 THR A 44 -9.941 0.652 3.480 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.851 -0.755 3.495 1.00 0.00 H new ATOM 663 N GLN A 45 -8.448 3.518 1.796 1.00 0.00 N ATOM 664 CA GLN A 45 -8.313 4.936 1.350 1.00 0.00 C ATOM 665 C GLN A 45 -7.830 5.813 2.511 1.00 0.00 C ATOM 666 O GLN A 45 -7.588 6.994 2.352 1.00 0.00 O ATOM 667 CB GLN A 45 -9.722 5.350 0.923 1.00 0.00 C ATOM 668 CG GLN A 45 -9.738 5.650 -0.578 1.00 0.00 C ATOM 669 CD GLN A 45 -11.075 6.293 -0.953 1.00 0.00 C ATOM 670 OE1 GLN A 45 -11.911 5.669 -1.576 1.00 0.00 O ATOM 671 NE2 GLN A 45 -11.316 7.524 -0.594 1.00 0.00 N ATOM 0 H GLN A 45 -9.249 3.329 2.399 1.00 0.00 H new ATOM 0 HA GLN A 45 -7.589 5.047 0.543 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -10.431 4.554 1.152 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -10.039 6.230 1.483 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -8.916 6.318 -0.835 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -9.592 4.731 -1.145 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -10.615 8.049 -0.071 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -12.205 7.961 -0.836 1.00 0.00 H new ATOM 680 N ASN A 46 -7.689 5.243 3.676 1.00 0.00 N ATOM 681 CA ASN A 46 -7.222 6.034 4.850 1.00 0.00 C ATOM 682 C ASN A 46 -6.425 5.128 5.789 1.00 0.00 C ATOM 683 O ASN A 46 -6.928 4.656 6.788 1.00 0.00 O ATOM 684 CB ASN A 46 -8.496 6.532 5.533 1.00 0.00 C ATOM 685 CG ASN A 46 -8.314 7.994 5.945 1.00 0.00 C ATOM 686 OD1 ASN A 46 -7.236 8.346 6.592 1.00 0.00 O flip ATOM 687 ND2 ASN A 46 -9.160 8.823 5.676 1.00 0.00 N flip ATOM 0 H ASN A 46 -7.878 4.259 3.866 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.573 6.862 4.566 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.345 6.436 4.857 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -8.715 5.921 6.408 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.002 8.547 5.170 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.029 9.795 5.956 1.00 0.00 H new ATOM 694 N TYR A 47 -5.192 4.871 5.462 1.00 0.00 N ATOM 695 CA TYR A 47 -4.360 3.982 6.317 1.00 0.00 C ATOM 696 C TYR A 47 -4.428 4.406 7.787 1.00 0.00 C ATOM 697 O TYR A 47 -4.488 3.584 8.677 1.00 0.00 O ATOM 698 CB TYR A 47 -2.942 4.142 5.774 1.00 0.00 C ATOM 699 CG TYR A 47 -2.119 2.953 6.200 1.00 0.00 C ATOM 700 CD1 TYR A 47 -1.993 2.644 7.558 1.00 0.00 C ATOM 701 CD2 TYR A 47 -1.500 2.148 5.237 1.00 0.00 C ATOM 702 CE1 TYR A 47 -1.245 1.536 7.958 1.00 0.00 C ATOM 703 CE2 TYR A 47 -0.751 1.033 5.636 1.00 0.00 C ATOM 704 CZ TYR A 47 -0.624 0.727 6.998 1.00 0.00 C ATOM 705 OH TYR A 47 0.111 -0.373 7.394 1.00 0.00 O ATOM 0 H TYR A 47 -4.722 5.240 4.635 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.703 2.948 6.286 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.961 4.217 4.687 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.496 5.063 6.150 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.476 3.264 8.299 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.599 2.386 4.188 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.145 1.302 9.008 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.272 0.410 4.895 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.258 -0.729 8.229 1.00 0.00 H new ATOM 715 N ASP A 48 -4.413 5.677 8.059 1.00 0.00 N ATOM 716 CA ASP A 48 -4.471 6.117 9.481 1.00 0.00 C ATOM 717 C ASP A 48 -5.838 5.777 10.084 1.00 0.00 C ATOM 718 O ASP A 48 -5.954 5.492 11.260 1.00 0.00 O ATOM 719 CB ASP A 48 -4.263 7.629 9.438 1.00 0.00 C ATOM 720 CG ASP A 48 -3.120 8.012 10.380 1.00 0.00 C ATOM 721 OD1 ASP A 48 -3.134 7.555 11.512 1.00 0.00 O ATOM 722 OD2 ASP A 48 -2.250 8.754 9.955 1.00 0.00 O ATOM 0 H ASP A 48 -4.364 6.426 7.368 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.721 5.622 10.098 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.033 7.947 8.421 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.179 8.142 9.732 1.00 0.00 H new ATOM 727 N ALA A 49 -6.872 5.811 9.290 1.00 0.00 N ATOM 728 CA ALA A 49 -8.232 5.497 9.818 1.00 0.00 C ATOM 729 C ALA A 49 -8.643 4.071 9.434 1.00 0.00 C ATOM 730 O ALA A 49 -9.755 3.649 9.682 1.00 0.00 O ATOM 731 CB ALA A 49 -9.158 6.512 9.150 1.00 0.00 C ATOM 0 H ALA A 49 -6.835 6.043 8.297 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.271 5.555 10.906 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -10.181 6.348 9.487 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.845 7.521 9.418 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.109 6.392 8.068 1.00 0.00 H new ATOM 737 N ASP A 50 -7.758 3.325 8.832 1.00 0.00 N ATOM 738 CA ASP A 50 -8.107 1.928 8.434 1.00 0.00 C ATOM 739 C ASP A 50 -7.007 0.958 8.875 1.00 0.00 C ATOM 740 O ASP A 50 -7.268 -0.032 9.531 1.00 0.00 O ATOM 741 CB ASP A 50 -8.207 1.963 6.908 1.00 0.00 C ATOM 742 CG ASP A 50 -9.280 2.969 6.487 1.00 0.00 C ATOM 743 OD1 ASP A 50 -10.403 2.832 6.942 1.00 0.00 O ATOM 744 OD2 ASP A 50 -8.960 3.859 5.714 1.00 0.00 O ATOM 0 H ASP A 50 -6.810 3.620 8.598 1.00 0.00 H new ATOM 0 HA ASP A 50 -9.034 1.589 8.897 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -7.245 2.240 6.477 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -8.454 0.972 6.527 1.00 0.00 H new ATOM 749 N GLN A 51 -5.782 1.232 8.511 1.00 0.00 N ATOM 750 CA GLN A 51 -4.651 0.331 8.893 1.00 0.00 C ATOM 751 C GLN A 51 -4.688 -0.940 8.045 1.00 0.00 C ATOM 752 O GLN A 51 -4.854 -2.033 8.547 1.00 0.00 O ATOM 753 CB GLN A 51 -4.861 0.000 10.374 1.00 0.00 C ATOM 754 CG GLN A 51 -3.580 0.312 11.150 1.00 0.00 C ATOM 755 CD GLN A 51 -3.695 -0.239 12.572 1.00 0.00 C ATOM 756 OE1 GLN A 51 -4.438 0.282 13.379 1.00 0.00 O ATOM 757 NE2 GLN A 51 -2.987 -1.279 12.915 1.00 0.00 N ATOM 0 H GLN A 51 -5.513 2.048 7.961 1.00 0.00 H new ATOM 0 HA GLN A 51 -3.682 0.801 8.728 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.692 0.581 10.774 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.122 -1.052 10.490 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -2.721 -0.130 10.646 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -3.413 1.389 11.179 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.363 -1.717 12.238 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -3.057 -1.655 13.861 1.00 0.00 H new ATOM 766 N LYS A 52 -4.532 -0.801 6.757 1.00 0.00 N ATOM 767 CA LYS A 52 -4.557 -1.995 5.867 1.00 0.00 C ATOM 768 C LYS A 52 -3.570 -1.811 4.713 1.00 0.00 C ATOM 769 O LYS A 52 -3.681 -0.886 3.932 1.00 0.00 O ATOM 770 CB LYS A 52 -5.988 -2.058 5.337 1.00 0.00 C ATOM 771 CG LYS A 52 -6.669 -3.323 5.858 1.00 0.00 C ATOM 772 CD LYS A 52 -7.466 -2.985 7.119 1.00 0.00 C ATOM 773 CE LYS A 52 -7.730 -4.265 7.914 1.00 0.00 C ATOM 774 NZ LYS A 52 -8.793 -3.895 8.889 1.00 0.00 N ATOM 0 H LYS A 52 -4.388 0.090 6.282 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.272 -2.908 6.389 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.544 -1.176 5.654 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.984 -2.057 4.247 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.330 -3.734 5.095 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -5.923 -4.087 6.079 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -6.914 -2.272 7.731 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -8.410 -2.510 6.849 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -8.056 -5.075 7.262 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -6.829 -4.608 8.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -9.031 -4.722 9.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -8.451 -3.126 9.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -9.640 -3.579 8.375 1.00 0.00 H new ATOM 788 N PHE A 53 -2.610 -2.685 4.589 1.00 0.00 N ATOM 789 CA PHE A 53 -1.629 -2.552 3.476 1.00 0.00 C ATOM 790 C PHE A 53 -1.598 -3.833 2.642 1.00 0.00 C ATOM 791 O PHE A 53 -2.433 -4.706 2.778 1.00 0.00 O ATOM 792 CB PHE A 53 -0.270 -2.325 4.139 1.00 0.00 C ATOM 793 CG PHE A 53 0.189 -3.601 4.805 1.00 0.00 C ATOM 794 CD1 PHE A 53 -0.388 -4.014 6.011 1.00 0.00 C ATOM 795 CD2 PHE A 53 1.194 -4.372 4.209 1.00 0.00 C ATOM 796 CE1 PHE A 53 0.039 -5.198 6.622 1.00 0.00 C ATOM 797 CE2 PHE A 53 1.620 -5.557 4.820 1.00 0.00 C ATOM 798 CZ PHE A 53 1.043 -5.971 6.026 1.00 0.00 C ATOM 0 H PHE A 53 -2.463 -3.483 5.208 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.893 -1.732 2.807 1.00 0.00 H new ATOM 0 HB2 PHE A 53 0.461 -2.008 3.395 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.342 -1.524 4.875 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.163 -3.419 6.470 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.640 -4.053 3.279 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.406 -5.516 7.553 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.395 -6.153 4.360 1.00 0.00 H new ATOM 0 HZ PHE A 53 1.372 -6.886 6.497 1.00 0.00 H new ATOM 808 N GLY A 54 -0.631 -3.940 1.785 1.00 0.00 N ATOM 809 CA GLY A 54 -0.497 -5.143 0.923 1.00 0.00 C ATOM 810 C GLY A 54 0.871 -5.070 0.254 1.00 0.00 C ATOM 811 O GLY A 54 1.650 -4.188 0.536 1.00 0.00 O ATOM 0 H GLY A 54 0.088 -3.231 1.641 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.587 -6.053 1.516 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -1.290 -5.170 0.175 1.00 0.00 H new ATOM 815 N PHE A 55 1.180 -5.967 -0.627 1.00 0.00 N ATOM 816 CA PHE A 55 2.507 -5.892 -1.294 1.00 0.00 C ATOM 817 C PHE A 55 2.355 -5.219 -2.659 1.00 0.00 C ATOM 818 O PHE A 55 1.260 -5.052 -3.157 1.00 0.00 O ATOM 819 CB PHE A 55 2.970 -7.340 -1.445 1.00 0.00 C ATOM 820 CG PHE A 55 3.005 -8.002 -0.087 1.00 0.00 C ATOM 821 CD1 PHE A 55 4.087 -7.778 0.774 1.00 0.00 C ATOM 822 CD2 PHE A 55 1.956 -8.841 0.310 1.00 0.00 C ATOM 823 CE1 PHE A 55 4.119 -8.392 2.031 1.00 0.00 C ATOM 824 CE2 PHE A 55 1.989 -9.454 1.568 1.00 0.00 C ATOM 825 CZ PHE A 55 3.070 -9.229 2.428 1.00 0.00 C ATOM 0 H PHE A 55 0.583 -6.742 -0.915 1.00 0.00 H new ATOM 0 HA PHE A 55 3.229 -5.307 -0.725 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.295 -7.881 -2.108 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.959 -7.371 -1.902 1.00 0.00 H new ATOM 0 HD1 PHE A 55 4.896 -7.132 0.468 1.00 0.00 H new ATOM 0 HD2 PHE A 55 1.122 -9.015 -0.354 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.953 -8.220 2.695 1.00 0.00 H new ATOM 0 HE2 PHE A 55 1.180 -10.101 1.875 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.095 -9.702 3.399 1.00 0.00 H new ATOM 835 N CYS A 56 3.439 -4.817 -3.264 1.00 0.00 N ATOM 836 CA CYS A 56 3.334 -4.144 -4.589 1.00 0.00 C ATOM 837 C CYS A 56 4.174 -4.868 -5.649 1.00 0.00 C ATOM 838 O CYS A 56 5.027 -4.267 -6.271 1.00 0.00 O ATOM 839 CB CYS A 56 3.875 -2.737 -4.352 1.00 0.00 C ATOM 840 SG CYS A 56 2.631 -1.522 -4.846 1.00 0.00 S ATOM 0 H CYS A 56 4.386 -4.924 -2.901 1.00 0.00 H new ATOM 0 HA CYS A 56 2.310 -4.142 -4.962 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.129 -2.606 -3.300 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.792 -2.587 -4.923 1.00 0.00 H new ATOM 845 N PRO A 57 3.901 -6.136 -5.837 1.00 0.00 N ATOM 846 CA PRO A 57 4.637 -6.932 -6.844 1.00 0.00 C ATOM 847 C PRO A 57 4.470 -6.312 -8.235 1.00 0.00 C ATOM 848 O PRO A 57 3.502 -6.563 -8.923 1.00 0.00 O ATOM 849 CB PRO A 57 3.947 -8.297 -6.766 1.00 0.00 C ATOM 850 CG PRO A 57 2.830 -8.226 -5.706 1.00 0.00 C ATOM 851 CD PRO A 57 2.853 -6.836 -5.057 1.00 0.00 C ATOM 0 HA PRO A 57 5.711 -6.984 -6.665 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.530 -8.566 -7.737 1.00 0.00 H new ATOM 0 HB3 PRO A 57 4.668 -9.071 -6.504 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.860 -8.411 -6.167 1.00 0.00 H new ATOM 0 HG3 PRO A 57 2.977 -8.998 -4.951 1.00 0.00 H new ATOM 0 HD2 PRO A 57 1.888 -6.336 -5.134 1.00 0.00 H new ATOM 0 HD3 PRO A 57 3.102 -6.887 -3.997 1.00 0.00 H new