USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=12 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 9 ASN : amide:sc= -8.67! C(o=-8.2!,f=-19!) USER MOD Set 1.2: A 52 LYS NZ :NH3+ -138:sc= 0.442 (180deg=0) USER MOD Set 2.1: A 43 THR OG1 : rot 180:sc=-0.000398 USER MOD Set 2.2: A 44 THR OG1 : rot 100:sc= 0.0552 USER MOD Set 3.1: A 24 HIS : no HD1:sc= -1.82 X(o=-1.8,f=-2) USER MOD Set 3.2: A 26 TYR OH : rot 30:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 5 THR OG1 : rot -160:sc= -0.202 USER MOD Single : A 10 SER OG : rot 153:sc= -0.646 USER MOD Single : A 11 ASN : amide:sc= -0.149 X(o=-0.15,f=-0.6) USER MOD Single : A 16 HIS : no HE2:sc= -8.9! C(o=-8.9!,f=-10!) USER MOD Single : A 21 TYR OH : rot -161:sc= 1.08 USER MOD Single : A 22 ASN : amide:sc= -0.03 X(o=-0.03,f=-0.3) USER MOD Single : A 23 ASN : amide:sc= -0.0349 X(o=-0.035,f=0) USER MOD Single : A 25 ASN : amide:sc= -2.6! C(o=-2.6!,f=-5!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0.0644 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.134 K(o=-0.13,f=-0.69) USER MOD Single : A 46 ASN : amide:sc= -1.16 K(o=-1.2,f=-7.4!) USER MOD Single : A 47 TYR OH : rot 30:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -1.25 K(o=-1.3,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 3 -1.836 -3.756 -9.551 1.00 0.00 N ATOM 39 CA VAL A 3 -1.125 -4.851 -8.830 1.00 0.00 C ATOM 40 C VAL A 3 -2.033 -5.463 -7.762 1.00 0.00 C ATOM 41 O VAL A 3 -2.511 -4.784 -6.877 1.00 0.00 O ATOM 42 CB VAL A 3 0.086 -4.179 -8.181 1.00 0.00 C ATOM 43 CG1 VAL A 3 -0.362 -2.909 -7.455 1.00 0.00 C ATOM 44 CG2 VAL A 3 0.724 -5.142 -7.178 1.00 0.00 C ATOM 0 HA VAL A 3 -0.833 -5.661 -9.499 1.00 0.00 H new ATOM 0 HB VAL A 3 0.813 -3.919 -8.950 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.501 -2.430 -6.993 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.818 -2.223 -8.169 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.089 -3.167 -6.685 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.587 -4.665 -6.714 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.004 -5.401 -6.409 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.044 -6.047 -7.695 1.00 0.00 H new ATOM 54 N GLN A 4 -2.272 -6.744 -7.837 1.00 0.00 N ATOM 55 CA GLN A 4 -3.146 -7.399 -6.823 1.00 0.00 C ATOM 56 C GLN A 4 -2.285 -8.099 -5.769 1.00 0.00 C ATOM 57 O GLN A 4 -1.294 -8.728 -6.081 1.00 0.00 O ATOM 58 CB GLN A 4 -3.970 -8.419 -7.610 1.00 0.00 C ATOM 59 CG GLN A 4 -3.035 -9.440 -8.264 1.00 0.00 C ATOM 60 CD GLN A 4 -3.391 -10.846 -7.776 1.00 0.00 C ATOM 61 OE1 GLN A 4 -3.197 -11.169 -6.621 1.00 0.00 O ATOM 62 NE2 GLN A 4 -3.907 -11.701 -8.616 1.00 0.00 N ATOM 0 H GLN A 4 -1.900 -7.365 -8.556 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.781 -6.687 -6.296 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -4.671 -8.925 -6.946 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -4.562 -7.913 -8.372 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.124 -9.387 -9.349 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.999 -9.210 -8.017 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -4.070 -11.429 -9.585 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -4.148 -12.641 -8.303 1.00 0.00 H new ATOM 71 N THR A 5 -2.652 -7.996 -4.521 1.00 0.00 N ATOM 72 CA THR A 5 -1.847 -8.661 -3.454 1.00 0.00 C ATOM 73 C THR A 5 -2.673 -9.740 -2.760 1.00 0.00 C ATOM 74 O THR A 5 -3.877 -9.811 -2.906 1.00 0.00 O ATOM 75 CB THR A 5 -1.447 -7.566 -2.452 1.00 0.00 C ATOM 76 OG1 THR A 5 -1.433 -8.114 -1.142 1.00 0.00 O ATOM 77 CG2 THR A 5 -2.434 -6.393 -2.500 1.00 0.00 C ATOM 0 H THR A 5 -3.470 -7.483 -4.194 1.00 0.00 H new ATOM 0 HA THR A 5 -0.966 -9.145 -3.875 1.00 0.00 H new ATOM 0 HB THR A 5 -0.456 -7.196 -2.717 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.496 -7.390 -0.484 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.129 -5.631 -1.782 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.442 -5.965 -3.502 1.00 0.00 H new ATOM 0 HG23 THR A 5 -3.434 -6.748 -2.250 1.00 0.00 H new ATOM 85 N ARG A 6 -2.027 -10.580 -2.004 1.00 0.00 N ATOM 86 CA ARG A 6 -2.763 -11.666 -1.292 1.00 0.00 C ATOM 87 C ARG A 6 -1.880 -12.277 -0.201 1.00 0.00 C ATOM 88 O ARG A 6 -1.286 -13.322 -0.382 1.00 0.00 O ATOM 89 CB ARG A 6 -3.082 -12.703 -2.370 1.00 0.00 C ATOM 90 CG ARG A 6 -4.127 -13.687 -1.839 1.00 0.00 C ATOM 91 CD ARG A 6 -4.448 -14.724 -2.919 1.00 0.00 C ATOM 92 NE ARG A 6 -5.745 -15.329 -2.497 1.00 0.00 N ATOM 93 CZ ARG A 6 -6.244 -16.333 -3.164 1.00 0.00 C ATOM 94 NH1 ARG A 6 -5.789 -17.540 -2.966 1.00 0.00 N ATOM 95 NH2 ARG A 6 -7.202 -16.131 -4.028 1.00 0.00 N ATOM 0 H ARG A 6 -1.019 -10.564 -1.846 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.665 -11.300 -0.801 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -3.456 -12.208 -3.266 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.176 -13.237 -2.655 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.753 -14.183 -0.943 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.033 -13.152 -1.552 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.530 -14.259 -3.901 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.664 -15.478 -2.988 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.241 -14.958 -1.687 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.043 -17.699 -2.289 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.180 -18.324 -3.488 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.560 -15.188 -4.181 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.592 -16.916 -4.550 1.00 0.00 H new ATOM 109 N GLY A 7 -1.788 -11.635 0.932 1.00 0.00 N ATOM 110 CA GLY A 7 -0.944 -12.184 2.029 1.00 0.00 C ATOM 111 C GLY A 7 -0.508 -11.044 2.949 1.00 0.00 C ATOM 112 O GLY A 7 -0.159 -11.257 4.094 1.00 0.00 O ATOM 0 H GLY A 7 -2.260 -10.756 1.144 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.502 -12.930 2.595 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.070 -12.687 1.614 1.00 0.00 H new ATOM 116 N GLY A 8 -0.525 -9.835 2.460 1.00 0.00 N ATOM 117 CA GLY A 8 -0.113 -8.680 3.307 1.00 0.00 C ATOM 118 C GLY A 8 -0.971 -8.644 4.571 1.00 0.00 C ATOM 119 O GLY A 8 -0.862 -9.490 5.436 1.00 0.00 O ATOM 0 H GLY A 8 -0.807 -9.596 1.509 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.941 -8.767 3.572 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.226 -7.749 2.751 1.00 0.00 H new ATOM 123 N ASN A 9 -1.822 -7.667 4.685 1.00 0.00 N ATOM 124 CA ASN A 9 -2.688 -7.570 5.894 1.00 0.00 C ATOM 125 C ASN A 9 -4.152 -7.811 5.511 1.00 0.00 C ATOM 126 O ASN A 9 -5.018 -7.901 6.357 1.00 0.00 O ATOM 127 CB ASN A 9 -2.454 -6.145 6.422 1.00 0.00 C ATOM 128 CG ASN A 9 -3.709 -5.580 7.077 1.00 0.00 C ATOM 129 OD1 ASN A 9 -4.772 -5.573 6.489 1.00 0.00 O ATOM 130 ND2 ASN A 9 -3.624 -5.080 8.272 1.00 0.00 N ATOM 0 H ASN A 9 -1.957 -6.929 3.994 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.453 -8.315 6.654 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.637 -6.153 7.144 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.148 -5.497 5.601 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -4.450 -4.681 8.718 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.731 -5.086 8.765 1.00 0.00 H new ATOM 137 N SER A 10 -4.430 -7.921 4.243 1.00 0.00 N ATOM 138 CA SER A 10 -5.835 -8.162 3.808 1.00 0.00 C ATOM 139 C SER A 10 -5.992 -9.600 3.319 1.00 0.00 C ATOM 140 O SER A 10 -7.087 -10.091 3.128 1.00 0.00 O ATOM 141 CB SER A 10 -6.076 -7.173 2.667 1.00 0.00 C ATOM 142 OG SER A 10 -7.468 -6.924 2.542 1.00 0.00 O ATOM 0 H SER A 10 -3.747 -7.855 3.489 1.00 0.00 H new ATOM 0 HA SER A 10 -6.550 -8.022 4.619 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.545 -6.241 2.861 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.683 -7.575 1.734 1.00 0.00 H new ATOM 0 HG SER A 10 -7.608 -6.033 2.159 1.00 0.00 H new ATOM 148 N ASN A 11 -4.900 -10.279 3.122 1.00 0.00 N ATOM 149 CA ASN A 11 -4.967 -11.692 2.652 1.00 0.00 C ATOM 150 C ASN A 11 -6.012 -11.840 1.541 1.00 0.00 C ATOM 151 O ASN A 11 -6.623 -12.879 1.391 1.00 0.00 O ATOM 152 CB ASN A 11 -5.381 -12.495 3.885 1.00 0.00 C ATOM 153 CG ASN A 11 -5.099 -13.979 3.646 1.00 0.00 C ATOM 154 OD1 ASN A 11 -3.996 -14.352 3.299 1.00 0.00 O ATOM 155 ND2 ASN A 11 -6.058 -14.847 3.817 1.00 0.00 N ATOM 0 H ASN A 11 -3.958 -9.916 3.266 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.018 -12.033 2.237 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.833 -12.146 4.760 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.441 -12.344 4.092 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.882 -15.839 3.659 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.984 -14.533 4.108 1.00 0.00 H new ATOM 162 N GLY A 12 -6.220 -10.815 0.760 1.00 0.00 N ATOM 163 CA GLY A 12 -7.224 -10.914 -0.338 1.00 0.00 C ATOM 164 C GLY A 12 -7.716 -9.516 -0.720 1.00 0.00 C ATOM 165 O GLY A 12 -8.826 -9.132 -0.406 1.00 0.00 O ATOM 0 H GLY A 12 -5.741 -9.918 0.834 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.780 -11.403 -1.205 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.065 -11.531 -0.020 1.00 0.00 H new ATOM 169 N ALA A 13 -6.904 -8.755 -1.400 1.00 0.00 N ATOM 170 CA ALA A 13 -7.329 -7.385 -1.807 1.00 0.00 C ATOM 171 C ALA A 13 -6.469 -6.891 -2.974 1.00 0.00 C ATOM 172 O ALA A 13 -5.497 -7.516 -3.347 1.00 0.00 O ATOM 173 CB ALA A 13 -7.109 -6.513 -0.571 1.00 0.00 C ATOM 0 H ALA A 13 -5.964 -9.022 -1.692 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.366 -7.358 -2.142 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.400 -5.486 -0.793 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.713 -6.891 0.253 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.056 -6.539 -0.290 1.00 0.00 H new ATOM 179 N LEU A 14 -6.818 -5.775 -3.553 1.00 0.00 N ATOM 180 CA LEU A 14 -6.018 -5.250 -4.696 1.00 0.00 C ATOM 181 C LEU A 14 -5.403 -3.894 -4.341 1.00 0.00 C ATOM 182 O LEU A 14 -6.086 -2.981 -3.920 1.00 0.00 O ATOM 183 CB LEU A 14 -7.013 -5.102 -5.846 1.00 0.00 C ATOM 184 CG LEU A 14 -6.265 -5.168 -7.179 1.00 0.00 C ATOM 185 CD1 LEU A 14 -7.023 -6.080 -8.147 1.00 0.00 C ATOM 186 CD2 LEU A 14 -6.161 -3.763 -7.776 1.00 0.00 C ATOM 0 H LEU A 14 -7.620 -5.205 -3.285 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.192 -5.913 -4.955 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.762 -5.893 -5.797 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.545 -4.154 -5.762 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.264 -5.567 -7.014 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.489 -6.126 -9.096 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.096 -7.081 -7.722 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.024 -5.683 -8.313 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.628 -3.810 -8.726 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.161 -3.363 -7.941 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.619 -3.114 -7.088 1.00 0.00 H new ATOM 198 N CYS A 15 -4.118 -3.756 -4.515 1.00 0.00 N ATOM 199 CA CYS A 15 -3.451 -2.460 -4.199 1.00 0.00 C ATOM 200 C CYS A 15 -4.215 -1.304 -4.851 1.00 0.00 C ATOM 201 O CYS A 15 -4.610 -1.383 -5.997 1.00 0.00 O ATOM 202 CB CYS A 15 -2.056 -2.591 -4.805 1.00 0.00 C ATOM 203 SG CYS A 15 -0.816 -2.410 -3.503 1.00 0.00 S ATOM 0 H CYS A 15 -3.498 -4.487 -4.864 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.418 -2.253 -3.129 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.949 -3.560 -5.292 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.908 -1.831 -5.572 1.00 0.00 H new ATOM 208 N HIS A 16 -4.428 -0.230 -4.137 1.00 0.00 N ATOM 209 CA HIS A 16 -5.170 0.917 -4.740 1.00 0.00 C ATOM 210 C HIS A 16 -4.362 2.215 -4.590 1.00 0.00 C ATOM 211 O HIS A 16 -3.519 2.340 -3.724 1.00 0.00 O ATOM 212 CB HIS A 16 -6.507 0.970 -3.972 1.00 0.00 C ATOM 213 CG HIS A 16 -6.698 2.301 -3.287 1.00 0.00 C ATOM 214 ND1 HIS A 16 -7.296 3.379 -3.923 1.00 0.00 N ATOM 215 CD2 HIS A 16 -6.366 2.744 -2.031 1.00 0.00 C ATOM 216 CE1 HIS A 16 -7.304 4.407 -3.055 1.00 0.00 C ATOM 217 NE2 HIS A 16 -6.749 4.074 -1.887 1.00 0.00 N ATOM 0 H HIS A 16 -4.124 -0.097 -3.172 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.337 0.798 -5.810 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.332 0.793 -4.662 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.534 0.171 -3.231 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -7.663 3.390 -4.875 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.881 2.150 -1.270 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -7.710 5.383 -3.276 1.00 0.00 H new ATOM 225 N PHE A 17 -4.623 3.178 -5.431 1.00 0.00 N ATOM 226 CA PHE A 17 -3.882 4.471 -5.342 1.00 0.00 C ATOM 227 C PHE A 17 -4.766 5.625 -5.834 1.00 0.00 C ATOM 228 O PHE A 17 -5.577 5.444 -6.721 1.00 0.00 O ATOM 229 CB PHE A 17 -2.671 4.314 -6.266 1.00 0.00 C ATOM 230 CG PHE A 17 -2.073 2.935 -6.115 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.634 1.851 -6.798 1.00 0.00 C ATOM 232 CD2 PHE A 17 -0.954 2.745 -5.297 1.00 0.00 C ATOM 233 CE1 PHE A 17 -2.075 0.574 -6.663 1.00 0.00 C ATOM 234 CE2 PHE A 17 -0.397 1.469 -5.162 1.00 0.00 C ATOM 235 CZ PHE A 17 -0.956 0.384 -5.845 1.00 0.00 C ATOM 0 H PHE A 17 -5.317 3.127 -6.177 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.589 4.697 -4.317 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -2.971 4.477 -7.301 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.923 5.070 -6.028 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -3.498 1.999 -7.429 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.521 3.583 -4.770 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.507 -0.264 -7.190 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.466 1.321 -4.530 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.524 -0.600 -5.741 1.00 0.00 H new ATOM 245 N PRO A 18 -4.563 6.789 -5.265 1.00 0.00 N ATOM 246 CA PRO A 18 -3.566 6.978 -4.182 1.00 0.00 C ATOM 247 C PRO A 18 -4.096 6.383 -2.874 1.00 0.00 C ATOM 248 O PRO A 18 -5.234 5.966 -2.791 1.00 0.00 O ATOM 249 CB PRO A 18 -3.486 8.504 -4.075 1.00 0.00 C ATOM 250 CG PRO A 18 -4.467 9.120 -5.093 1.00 0.00 C ATOM 251 CD PRO A 18 -5.308 7.990 -5.701 1.00 0.00 C ATOM 0 HA PRO A 18 -2.606 6.500 -4.375 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -3.737 8.826 -3.065 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.470 8.845 -4.275 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.111 9.851 -4.604 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.921 9.648 -5.874 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.331 7.995 -5.326 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.366 8.063 -6.787 1.00 0.00 H new ATOM 259 N PHE A 19 -3.290 6.348 -1.847 1.00 0.00 N ATOM 260 CA PHE A 19 -3.775 5.788 -0.555 1.00 0.00 C ATOM 261 C PHE A 19 -3.141 6.536 0.626 1.00 0.00 C ATOM 262 O PHE A 19 -1.940 6.530 0.810 1.00 0.00 O ATOM 263 CB PHE A 19 -3.371 4.308 -0.583 1.00 0.00 C ATOM 264 CG PHE A 19 -1.972 4.117 -0.042 1.00 0.00 C ATOM 265 CD1 PHE A 19 -0.862 4.509 -0.796 1.00 0.00 C ATOM 266 CD2 PHE A 19 -1.790 3.527 1.210 1.00 0.00 C ATOM 267 CE1 PHE A 19 0.431 4.310 -0.298 1.00 0.00 C ATOM 268 CE2 PHE A 19 -0.499 3.328 1.712 1.00 0.00 C ATOM 269 CZ PHE A 19 0.612 3.719 0.957 1.00 0.00 C ATOM 0 H PHE A 19 -2.326 6.680 -1.847 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.852 5.897 -0.430 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.076 3.724 0.008 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.424 3.932 -1.605 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.002 4.966 -1.764 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.647 3.223 1.792 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.288 4.612 -0.882 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.360 2.873 2.682 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.609 3.565 1.343 1.00 0.00 H new ATOM 279 N LEU A 20 -3.947 7.184 1.425 1.00 0.00 N ATOM 280 CA LEU A 20 -3.402 7.938 2.593 1.00 0.00 C ATOM 281 C LEU A 20 -2.686 6.982 3.544 1.00 0.00 C ATOM 282 O LEU A 20 -3.264 6.034 4.027 1.00 0.00 O ATOM 283 CB LEU A 20 -4.631 8.537 3.284 1.00 0.00 C ATOM 284 CG LEU A 20 -4.210 9.687 4.209 1.00 0.00 C ATOM 285 CD1 LEU A 20 -3.230 10.613 3.484 1.00 0.00 C ATOM 286 CD2 LEU A 20 -5.448 10.487 4.620 1.00 0.00 C ATOM 0 H LEU A 20 -4.961 7.224 1.319 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.683 8.700 2.293 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.336 8.901 2.537 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.145 7.767 3.859 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.725 9.273 5.093 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.938 11.426 4.149 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.345 10.048 3.190 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.709 11.025 2.596 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.151 11.304 5.277 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.931 10.893 3.731 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.145 9.834 5.145 1.00 0.00 H new ATOM 298 N TYR A 21 -1.437 7.222 3.823 1.00 0.00 N ATOM 299 CA TYR A 21 -0.701 6.317 4.752 1.00 0.00 C ATOM 300 C TYR A 21 -0.104 7.124 5.907 1.00 0.00 C ATOM 301 O TYR A 21 0.820 7.893 5.726 1.00 0.00 O ATOM 302 CB TYR A 21 0.403 5.689 3.906 1.00 0.00 C ATOM 303 CG TYR A 21 1.390 4.995 4.816 1.00 0.00 C ATOM 304 CD1 TYR A 21 0.934 4.338 5.967 1.00 0.00 C ATOM 305 CD2 TYR A 21 2.757 5.009 4.513 1.00 0.00 C ATOM 306 CE1 TYR A 21 1.845 3.697 6.813 1.00 0.00 C ATOM 307 CE2 TYR A 21 3.668 4.367 5.362 1.00 0.00 C ATOM 308 CZ TYR A 21 3.212 3.712 6.512 1.00 0.00 C ATOM 309 OH TYR A 21 4.109 3.079 7.348 1.00 0.00 O ATOM 0 H TYR A 21 -0.894 8.001 3.451 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.350 5.561 5.194 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.024 4.976 3.201 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.908 6.455 3.318 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -0.120 4.327 6.201 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.109 5.514 3.626 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.493 3.190 7.699 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.723 4.377 5.129 1.00 0.00 H new ATOM 0 HH TYR A 21 5.011 3.426 7.183 1.00 0.00 H new ATOM 319 N ASN A 22 -0.631 6.965 7.091 1.00 0.00 N ATOM 320 CA ASN A 22 -0.095 7.734 8.248 1.00 0.00 C ATOM 321 C ASN A 22 -0.203 9.227 7.950 1.00 0.00 C ATOM 322 O ASN A 22 0.700 9.996 8.218 1.00 0.00 O ATOM 323 CB ASN A 22 1.370 7.311 8.368 1.00 0.00 C ATOM 324 CG ASN A 22 1.544 6.421 9.600 1.00 0.00 C ATOM 325 OD1 ASN A 22 0.697 5.604 9.899 1.00 0.00 O ATOM 326 ND2 ASN A 22 2.617 6.546 10.334 1.00 0.00 N ATOM 0 H ASN A 22 -1.406 6.338 7.306 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.640 7.542 9.172 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.679 6.774 7.471 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.008 8.191 8.449 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.743 5.958 11.158 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.329 7.232 10.084 1.00 0.00 H new ATOM 333 N ASN A 23 -1.302 9.638 7.381 1.00 0.00 N ATOM 334 CA ASN A 23 -1.481 11.078 7.044 1.00 0.00 C ATOM 335 C ASN A 23 -0.535 11.463 5.905 1.00 0.00 C ATOM 336 O ASN A 23 -0.087 12.588 5.808 1.00 0.00 O ATOM 337 CB ASN A 23 -1.130 11.842 8.321 1.00 0.00 C ATOM 338 CG ASN A 23 -2.326 12.693 8.753 1.00 0.00 C ATOM 339 OD1 ASN A 23 -2.801 12.571 9.865 1.00 0.00 O ATOM 340 ND2 ASN A 23 -2.837 13.555 7.917 1.00 0.00 N ATOM 0 H ASN A 23 -2.087 9.036 7.134 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.495 11.303 6.712 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.863 11.143 9.113 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.261 12.477 8.150 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.635 14.126 8.197 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.439 13.658 6.984 1.00 0.00 H new ATOM 347 N HIS A 24 -0.230 10.534 5.039 1.00 0.00 N ATOM 348 CA HIS A 24 0.687 10.843 3.905 1.00 0.00 C ATOM 349 C HIS A 24 0.123 10.269 2.603 1.00 0.00 C ATOM 350 O HIS A 24 0.416 9.152 2.228 1.00 0.00 O ATOM 351 CB HIS A 24 2.008 10.164 4.263 1.00 0.00 C ATOM 352 CG HIS A 24 3.150 10.962 3.697 1.00 0.00 C ATOM 353 ND1 HIS A 24 3.067 11.601 2.470 1.00 0.00 N ATOM 354 CD2 HIS A 24 4.407 11.233 4.177 1.00 0.00 C ATOM 355 CE1 HIS A 24 4.242 12.219 2.255 1.00 0.00 C ATOM 356 NE2 HIS A 24 5.095 12.028 3.266 1.00 0.00 N ATOM 0 H HIS A 24 -0.576 9.575 5.068 1.00 0.00 H new ATOM 0 HA HIS A 24 0.811 11.915 3.754 1.00 0.00 H new ATOM 0 HB2 HIS A 24 2.107 10.085 5.346 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.027 9.149 3.866 1.00 0.00 H new ATOM 0 HD2 HIS A 24 4.802 10.882 5.119 1.00 0.00 H new ATOM 0 HE1 HIS A 24 4.469 12.799 1.373 1.00 0.00 H new ATOM 0 HE2 HIS A 24 6.046 12.388 3.351 1.00 0.00 H new ATOM 364 N ASN A 25 -0.685 11.026 1.914 1.00 0.00 N ATOM 365 CA ASN A 25 -1.271 10.523 0.638 1.00 0.00 C ATOM 366 C ASN A 25 -0.163 10.054 -0.310 1.00 0.00 C ATOM 367 O ASN A 25 0.564 10.847 -0.873 1.00 0.00 O ATOM 368 CB ASN A 25 -2.006 11.724 0.043 1.00 0.00 C ATOM 369 CG ASN A 25 -3.510 11.582 0.286 1.00 0.00 C ATOM 370 OD1 ASN A 25 -4.027 10.489 0.415 1.00 0.00 O ATOM 371 ND2 ASN A 25 -4.213 12.685 0.345 1.00 0.00 N ATOM 0 H ASN A 25 -0.965 11.970 2.178 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.933 9.672 0.797 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.641 12.646 0.495 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.806 11.792 -1.026 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.220 12.640 0.503 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.754 13.589 0.233 1.00 0.00 H new ATOM 377 N TYR A 26 -0.035 8.769 -0.496 1.00 0.00 N ATOM 378 CA TYR A 26 1.019 8.248 -1.414 1.00 0.00 C ATOM 379 C TYR A 26 0.373 7.709 -2.691 1.00 0.00 C ATOM 380 O TYR A 26 -0.290 6.691 -2.679 1.00 0.00 O ATOM 381 CB TYR A 26 1.700 7.121 -0.639 1.00 0.00 C ATOM 382 CG TYR A 26 2.844 7.685 0.170 1.00 0.00 C ATOM 383 CD1 TYR A 26 4.016 8.103 -0.472 1.00 0.00 C ATOM 384 CD2 TYR A 26 2.732 7.790 1.561 1.00 0.00 C ATOM 385 CE1 TYR A 26 5.077 8.625 0.279 1.00 0.00 C ATOM 386 CE2 TYR A 26 3.792 8.312 2.312 1.00 0.00 C ATOM 387 CZ TYR A 26 4.964 8.729 1.670 1.00 0.00 C ATOM 388 OH TYR A 26 6.010 9.244 2.411 1.00 0.00 O ATOM 0 H TYR A 26 -0.614 8.057 -0.052 1.00 0.00 H new ATOM 0 HA TYR A 26 1.730 9.018 -1.713 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.982 6.632 0.019 1.00 0.00 H new ATOM 0 HB3 TYR A 26 2.068 6.362 -1.329 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.102 8.023 -1.546 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.827 7.468 2.055 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.982 8.947 -0.215 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.706 8.393 3.385 1.00 0.00 H new ATOM 0 HH TYR A 26 6.506 9.893 1.870 1.00 0.00 H new ATOM 398 N THR A 27 0.551 8.383 -3.792 1.00 0.00 N ATOM 399 CA THR A 27 -0.066 7.904 -5.061 1.00 0.00 C ATOM 400 C THR A 27 0.751 6.748 -5.650 1.00 0.00 C ATOM 401 O THR A 27 0.470 6.265 -6.728 1.00 0.00 O ATOM 402 CB THR A 27 -0.035 9.114 -5.997 1.00 0.00 C ATOM 403 OG1 THR A 27 -0.438 10.274 -5.283 1.00 0.00 O ATOM 404 CG2 THR A 27 -0.986 8.879 -7.172 1.00 0.00 C ATOM 0 H THR A 27 1.095 9.242 -3.869 1.00 0.00 H new ATOM 0 HA THR A 27 -1.078 7.529 -4.910 1.00 0.00 H new ATOM 0 HB THR A 27 0.977 9.254 -6.376 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.417 11.050 -5.881 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.962 9.742 -7.837 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.675 7.990 -7.720 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.000 8.738 -6.797 1.00 0.00 H new ATOM 412 N ASP A 28 1.757 6.301 -4.950 1.00 0.00 N ATOM 413 CA ASP A 28 2.588 5.175 -5.470 1.00 0.00 C ATOM 414 C ASP A 28 2.989 4.245 -4.323 1.00 0.00 C ATOM 415 O ASP A 28 2.820 4.567 -3.164 1.00 0.00 O ATOM 416 CB ASP A 28 3.821 5.840 -6.080 1.00 0.00 C ATOM 417 CG ASP A 28 4.054 5.289 -7.489 1.00 0.00 C ATOM 418 OD1 ASP A 28 3.079 5.100 -8.198 1.00 0.00 O ATOM 419 OD2 ASP A 28 5.202 5.065 -7.835 1.00 0.00 O ATOM 0 H ASP A 28 2.041 6.666 -4.041 1.00 0.00 H new ATOM 0 HA ASP A 28 2.053 4.567 -6.200 1.00 0.00 H new ATOM 0 HB2 ASP A 28 3.683 6.920 -6.119 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.695 5.653 -5.456 1.00 0.00 H new ATOM 424 N CYS A 29 3.523 3.094 -4.633 1.00 0.00 N ATOM 425 CA CYS A 29 3.933 2.155 -3.549 1.00 0.00 C ATOM 426 C CYS A 29 5.106 2.749 -2.768 1.00 0.00 C ATOM 427 O CYS A 29 5.959 3.413 -3.323 1.00 0.00 O ATOM 428 CB CYS A 29 4.355 0.864 -4.258 1.00 0.00 C ATOM 429 SG CYS A 29 3.109 0.419 -5.498 1.00 0.00 S ATOM 0 H CYS A 29 3.692 2.765 -5.583 1.00 0.00 H new ATOM 0 HA CYS A 29 3.128 1.971 -2.837 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.326 0.999 -4.735 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.466 0.058 -3.533 1.00 0.00 H new ATOM 434 N THR A 30 5.159 2.519 -1.486 1.00 0.00 N ATOM 435 CA THR A 30 6.278 3.076 -0.680 1.00 0.00 C ATOM 436 C THR A 30 6.944 1.968 0.138 1.00 0.00 C ATOM 437 O THR A 30 6.289 1.083 0.647 1.00 0.00 O ATOM 438 CB THR A 30 5.620 4.102 0.242 1.00 0.00 C ATOM 439 OG1 THR A 30 6.615 4.735 1.035 1.00 0.00 O ATOM 440 CG2 THR A 30 4.612 3.396 1.151 1.00 0.00 C ATOM 0 H THR A 30 4.477 1.970 -0.963 1.00 0.00 H new ATOM 0 HA THR A 30 7.056 3.521 -1.300 1.00 0.00 H new ATOM 0 HB THR A 30 5.105 4.853 -0.357 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.193 5.394 1.625 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.142 4.126 1.809 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.849 2.913 0.541 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.126 2.645 1.751 1.00 0.00 H new ATOM 448 N SER A 31 8.241 2.013 0.269 1.00 0.00 N ATOM 449 CA SER A 31 8.946 0.962 1.056 1.00 0.00 C ATOM 450 C SER A 31 9.354 1.519 2.424 1.00 0.00 C ATOM 451 O SER A 31 10.295 1.058 3.039 1.00 0.00 O ATOM 452 CB SER A 31 10.183 0.609 0.230 1.00 0.00 C ATOM 453 OG SER A 31 10.632 1.764 -0.466 1.00 0.00 O ATOM 0 H SER A 31 8.843 2.731 -0.134 1.00 0.00 H new ATOM 0 HA SER A 31 8.319 0.090 1.239 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.973 0.233 0.880 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.947 -0.186 -0.477 1.00 0.00 H new ATOM 0 HG SER A 31 11.426 1.539 -0.995 1.00 0.00 H new ATOM 459 N GLU A 32 8.653 2.513 2.901 1.00 0.00 N ATOM 460 CA GLU A 32 8.999 3.106 4.226 1.00 0.00 C ATOM 461 C GLU A 32 8.629 2.142 5.355 1.00 0.00 C ATOM 462 O GLU A 32 8.900 2.391 6.513 1.00 0.00 O ATOM 463 CB GLU A 32 8.162 4.379 4.316 1.00 0.00 C ATOM 464 CG GLU A 32 8.485 5.113 5.619 1.00 0.00 C ATOM 465 CD GLU A 32 7.215 5.240 6.461 1.00 0.00 C ATOM 466 OE1 GLU A 32 6.581 4.225 6.699 1.00 0.00 O ATOM 467 OE2 GLU A 32 6.896 6.350 6.853 1.00 0.00 O ATOM 0 H GLU A 32 7.855 2.940 2.430 1.00 0.00 H new ATOM 0 HA GLU A 32 10.066 3.308 4.321 1.00 0.00 H new ATOM 0 HB2 GLU A 32 8.369 5.024 3.462 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.101 4.132 4.279 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.250 4.570 6.175 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.890 6.101 5.401 1.00 0.00 H new ATOM 474 N GLY A 33 8.012 1.046 5.024 1.00 0.00 N ATOM 475 CA GLY A 33 7.622 0.063 6.074 1.00 0.00 C ATOM 476 C GLY A 33 8.355 -1.260 5.831 1.00 0.00 C ATOM 477 O GLY A 33 8.150 -2.231 6.532 1.00 0.00 O ATOM 0 H GLY A 33 7.759 0.786 4.071 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.869 0.452 7.062 1.00 0.00 H new ATOM 0 HA3 GLY A 33 6.544 -0.097 6.055 1.00 0.00 H new ATOM 555 N MET A 38 11.810 -4.126 -2.184 1.00 0.00 N ATOM 556 CA MET A 38 10.491 -4.012 -2.867 1.00 0.00 C ATOM 557 C MET A 38 9.667 -2.885 -2.239 1.00 0.00 C ATOM 558 O MET A 38 10.147 -2.137 -1.410 1.00 0.00 O ATOM 559 CB MET A 38 9.812 -5.364 -2.643 1.00 0.00 C ATOM 560 CG MET A 38 9.586 -6.052 -3.992 1.00 0.00 C ATOM 561 SD MET A 38 8.841 -7.679 -3.722 1.00 0.00 S ATOM 562 CE MET A 38 10.384 -8.605 -3.523 1.00 0.00 C ATOM 0 HA MET A 38 10.592 -3.778 -3.927 1.00 0.00 H new ATOM 0 HB2 MET A 38 10.431 -5.992 -2.002 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.860 -5.224 -2.130 1.00 0.00 H new ATOM 0 HG2 MET A 38 8.936 -5.442 -4.619 1.00 0.00 H new ATOM 0 HG3 MET A 38 10.533 -6.157 -4.522 1.00 0.00 H new ATOM 0 HE1 MET A 38 10.157 -9.656 -3.343 1.00 0.00 H new ATOM 0 HE2 MET A 38 10.983 -8.513 -4.429 1.00 0.00 H new ATOM 0 HE3 MET A 38 10.942 -8.204 -2.677 1.00 0.00 H new ATOM 572 N LYS A 39 8.428 -2.756 -2.629 1.00 0.00 N ATOM 573 CA LYS A 39 7.573 -1.676 -2.057 1.00 0.00 C ATOM 574 C LYS A 39 6.148 -2.189 -1.837 1.00 0.00 C ATOM 575 O LYS A 39 5.667 -3.044 -2.554 1.00 0.00 O ATOM 576 CB LYS A 39 7.587 -0.568 -3.108 1.00 0.00 C ATOM 577 CG LYS A 39 7.574 0.788 -2.411 1.00 0.00 C ATOM 578 CD LYS A 39 8.114 1.856 -3.364 1.00 0.00 C ATOM 579 CE LYS A 39 9.559 1.519 -3.740 1.00 0.00 C ATOM 580 NZ LYS A 39 9.558 1.445 -5.228 1.00 0.00 N ATOM 0 H LYS A 39 7.970 -3.352 -3.319 1.00 0.00 H new ATOM 0 HA LYS A 39 7.936 -1.328 -1.090 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.473 -0.658 -3.736 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.721 -0.661 -3.763 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.560 1.040 -2.102 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.182 0.750 -1.507 1.00 0.00 H new ATOM 0 HD2 LYS A 39 7.496 1.905 -4.260 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.069 2.837 -2.891 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.249 2.283 -3.382 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.873 0.574 -3.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.515 1.217 -5.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.897 0.705 -5.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.261 2.361 -5.621 1.00 0.00 H new ATOM 594 N TRP A 40 5.464 -1.666 -0.855 1.00 0.00 N ATOM 595 CA TRP A 40 4.067 -2.118 -0.597 1.00 0.00 C ATOM 596 C TRP A 40 3.108 -0.958 -0.832 1.00 0.00 C ATOM 597 O TRP A 40 3.512 0.142 -1.142 1.00 0.00 O ATOM 598 CB TRP A 40 4.034 -2.538 0.875 1.00 0.00 C ATOM 599 CG TRP A 40 4.254 -1.342 1.741 1.00 0.00 C ATOM 600 CD1 TRP A 40 5.465 -0.855 2.091 1.00 0.00 C ATOM 601 CD2 TRP A 40 3.265 -0.473 2.374 1.00 0.00 C ATOM 602 NE1 TRP A 40 5.289 0.259 2.886 1.00 0.00 N ATOM 603 CE2 TRP A 40 3.953 0.536 3.090 1.00 0.00 C ATOM 604 CE3 TRP A 40 1.854 -0.454 2.398 1.00 0.00 C ATOM 605 CZ2 TRP A 40 3.275 1.524 3.799 1.00 0.00 C ATOM 606 CZ3 TRP A 40 1.169 0.541 3.112 1.00 0.00 C ATOM 607 CH2 TRP A 40 1.877 1.529 3.810 1.00 0.00 C ATOM 0 H TRP A 40 5.812 -0.946 -0.221 1.00 0.00 H new ATOM 0 HA TRP A 40 3.771 -2.936 -1.253 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.075 -2.999 1.111 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.803 -3.286 1.068 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.417 -1.271 1.796 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.054 0.811 3.275 1.00 0.00 H new ATOM 0 HE3 TRP A 40 1.298 -1.210 1.863 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.825 2.282 4.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.089 0.546 3.124 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.343 2.293 4.356 1.00 0.00 H new ATOM 618 N CYS A 41 1.841 -1.188 -0.681 1.00 0.00 N ATOM 619 CA CYS A 41 0.866 -0.078 -0.890 1.00 0.00 C ATOM 620 C CYS A 41 -0.434 -0.364 -0.129 1.00 0.00 C ATOM 621 O CYS A 41 -0.850 -1.494 0.010 1.00 0.00 O ATOM 622 CB CYS A 41 0.665 -0.012 -2.420 1.00 0.00 C ATOM 623 SG CYS A 41 -1.015 -0.495 -2.910 1.00 0.00 S ATOM 0 H CYS A 41 1.434 -2.087 -0.424 1.00 0.00 H new ATOM 0 HA CYS A 41 1.216 0.881 -0.508 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.866 1.001 -2.768 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.387 -0.666 -2.909 1.00 0.00 H new ATOM 628 N GLY A 42 -1.073 0.658 0.364 1.00 0.00 N ATOM 629 CA GLY A 42 -2.338 0.452 1.121 1.00 0.00 C ATOM 630 C GLY A 42 -3.420 -0.101 0.194 1.00 0.00 C ATOM 631 O GLY A 42 -3.455 0.188 -0.990 1.00 0.00 O ATOM 0 H GLY A 42 -0.774 1.629 0.275 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.168 -0.238 1.947 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.668 1.395 1.556 1.00 0.00 H new ATOM 635 N THR A 43 -4.305 -0.893 0.726 1.00 0.00 N ATOM 636 CA THR A 43 -5.393 -1.467 -0.115 1.00 0.00 C ATOM 637 C THR A 43 -6.653 -0.600 -0.009 1.00 0.00 C ATOM 638 O THR A 43 -7.539 -0.672 -0.838 1.00 0.00 O ATOM 639 CB THR A 43 -5.648 -2.859 0.466 1.00 0.00 C ATOM 640 OG1 THR A 43 -5.870 -2.752 1.865 1.00 0.00 O ATOM 641 CG2 THR A 43 -4.433 -3.753 0.207 1.00 0.00 C ATOM 0 H THR A 43 -4.324 -1.169 1.708 1.00 0.00 H new ATOM 0 HA THR A 43 -5.124 -1.509 -1.170 1.00 0.00 H new ATOM 0 HB THR A 43 -6.526 -3.297 -0.010 1.00 0.00 H new ATOM 0 HG1 THR A 43 -6.035 -3.643 2.239 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.616 -4.744 0.621 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.263 -3.834 -0.867 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.553 -3.318 0.682 1.00 0.00 H new ATOM 649 N THR A 44 -6.742 0.219 1.008 1.00 0.00 N ATOM 650 CA THR A 44 -7.945 1.086 1.169 1.00 0.00 C ATOM 651 C THR A 44 -7.591 2.551 0.884 1.00 0.00 C ATOM 652 O THR A 44 -6.451 2.888 0.634 1.00 0.00 O ATOM 653 CB THR A 44 -8.359 0.911 2.629 1.00 0.00 C ATOM 654 OG1 THR A 44 -7.274 0.363 3.369 1.00 0.00 O ATOM 655 CG2 THR A 44 -9.565 -0.027 2.709 1.00 0.00 C ATOM 0 H THR A 44 -6.033 0.324 1.733 1.00 0.00 H new ATOM 0 HA THR A 44 -8.744 0.816 0.479 1.00 0.00 H new ATOM 0 HB THR A 44 -8.628 1.880 3.049 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.815 1.079 3.856 1.00 0.00 H new ATOM 0 HG21 THR A 44 -9.860 -0.152 3.751 1.00 0.00 H new ATOM 0 HG22 THR A 44 -10.395 0.399 2.145 1.00 0.00 H new ATOM 0 HG23 THR A 44 -9.300 -0.997 2.288 1.00 0.00 H new ATOM 663 N GLN A 45 -8.565 3.423 0.918 1.00 0.00 N ATOM 664 CA GLN A 45 -8.293 4.865 0.648 1.00 0.00 C ATOM 665 C GLN A 45 -8.056 5.627 1.956 1.00 0.00 C ATOM 666 O GLN A 45 -8.055 6.842 1.983 1.00 0.00 O ATOM 667 CB GLN A 45 -9.559 5.377 -0.041 1.00 0.00 C ATOM 668 CG GLN A 45 -9.172 6.221 -1.254 1.00 0.00 C ATOM 669 CD GLN A 45 -9.916 7.557 -1.206 1.00 0.00 C ATOM 670 OE1 GLN A 45 -11.047 7.620 -0.765 1.00 0.00 O ATOM 671 NE2 GLN A 45 -9.326 8.637 -1.643 1.00 0.00 N ATOM 0 H GLN A 45 -9.539 3.198 1.122 1.00 0.00 H new ATOM 0 HA GLN A 45 -7.400 5.005 0.038 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -10.181 4.538 -0.352 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -10.150 5.972 0.656 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -8.096 6.392 -1.262 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -9.417 5.689 -2.173 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -8.377 8.585 -2.013 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -9.814 9.532 -1.614 1.00 0.00 H new ATOM 680 N ASN A 46 -7.858 4.930 3.039 1.00 0.00 N ATOM 681 CA ASN A 46 -7.623 5.626 4.337 1.00 0.00 C ATOM 682 C ASN A 46 -6.837 4.719 5.287 1.00 0.00 C ATOM 683 O ASN A 46 -7.392 4.095 6.169 1.00 0.00 O ATOM 684 CB ASN A 46 -9.020 5.904 4.895 1.00 0.00 C ATOM 685 CG ASN A 46 -9.029 7.262 5.600 1.00 0.00 C ATOM 686 OD1 ASN A 46 -9.200 7.334 6.800 1.00 0.00 O ATOM 687 ND2 ASN A 46 -8.851 8.348 4.899 1.00 0.00 N ATOM 0 H ASN A 46 -7.848 3.911 3.083 1.00 0.00 H new ATOM 0 HA ASN A 46 -7.042 6.541 4.217 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.753 5.897 4.088 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -9.307 5.118 5.594 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -8.855 9.258 5.359 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.707 8.287 3.891 1.00 0.00 H new ATOM 694 N TYR A 47 -5.548 4.640 5.109 1.00 0.00 N ATOM 695 CA TYR A 47 -4.720 3.770 5.993 1.00 0.00 C ATOM 696 C TYR A 47 -4.839 4.214 7.453 1.00 0.00 C ATOM 697 O TYR A 47 -4.902 3.406 8.355 1.00 0.00 O ATOM 698 CB TYR A 47 -3.288 3.962 5.502 1.00 0.00 C ATOM 699 CG TYR A 47 -2.439 2.822 5.995 1.00 0.00 C ATOM 700 CD1 TYR A 47 -2.319 2.587 7.368 1.00 0.00 C ATOM 701 CD2 TYR A 47 -1.781 1.995 5.080 1.00 0.00 C ATOM 702 CE1 TYR A 47 -1.545 1.522 7.830 1.00 0.00 C ATOM 703 CE2 TYR A 47 -1.003 0.926 5.540 1.00 0.00 C ATOM 704 CZ TYR A 47 -0.887 0.687 6.917 1.00 0.00 C ATOM 705 OH TYR A 47 -0.121 -0.366 7.374 1.00 0.00 O ATOM 0 H TYR A 47 -5.030 5.142 4.388 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.038 2.728 5.952 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.267 4.003 4.413 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.891 4.910 5.864 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.826 3.231 8.072 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.873 2.180 4.020 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.453 1.341 8.891 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.493 0.286 4.835 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.487 -0.692 8.223 1.00 0.00 H new ATOM 715 N ASP A 48 -4.860 5.490 7.699 1.00 0.00 N ATOM 716 CA ASP A 48 -4.965 5.964 9.106 1.00 0.00 C ATOM 717 C ASP A 48 -6.237 5.413 9.754 1.00 0.00 C ATOM 718 O ASP A 48 -6.345 5.328 10.961 1.00 0.00 O ATOM 719 CB ASP A 48 -5.036 7.485 9.004 1.00 0.00 C ATOM 720 CG ASP A 48 -3.793 8.099 9.652 1.00 0.00 C ATOM 721 OD1 ASP A 48 -3.418 7.641 10.720 1.00 0.00 O ATOM 722 OD2 ASP A 48 -3.237 9.016 9.071 1.00 0.00 O ATOM 0 H ASP A 48 -4.809 6.224 6.992 1.00 0.00 H new ATOM 0 HA ASP A 48 -4.126 5.633 9.718 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -5.101 7.787 7.959 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.936 7.852 9.498 1.00 0.00 H new ATOM 727 N ALA A 49 -7.204 5.044 8.960 1.00 0.00 N ATOM 728 CA ALA A 49 -8.474 4.508 9.531 1.00 0.00 C ATOM 729 C ALA A 49 -8.746 3.084 9.030 1.00 0.00 C ATOM 730 O ALA A 49 -9.792 2.522 9.280 1.00 0.00 O ATOM 731 CB ALA A 49 -9.558 5.462 9.032 1.00 0.00 C ATOM 0 H ALA A 49 -7.171 5.090 7.942 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.437 4.450 10.619 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -10.529 5.139 9.408 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -9.348 6.470 9.389 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.572 5.459 7.942 1.00 0.00 H new ATOM 737 N ASP A 50 -7.819 2.495 8.324 1.00 0.00 N ATOM 738 CA ASP A 50 -8.047 1.109 7.816 1.00 0.00 C ATOM 739 C ASP A 50 -6.943 0.164 8.301 1.00 0.00 C ATOM 740 O ASP A 50 -7.206 -0.952 8.688 1.00 0.00 O ATOM 741 CB ASP A 50 -8.014 1.235 6.292 1.00 0.00 C ATOM 742 CG ASP A 50 -9.391 1.677 5.792 1.00 0.00 C ATOM 743 OD1 ASP A 50 -10.374 1.126 6.258 1.00 0.00 O ATOM 744 OD2 ASP A 50 -9.438 2.560 4.952 1.00 0.00 O ATOM 0 H ASP A 50 -6.920 2.909 8.078 1.00 0.00 H new ATOM 0 HA ASP A 50 -8.990 0.695 8.174 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -7.256 1.958 5.992 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.740 0.281 5.842 1.00 0.00 H new ATOM 749 N GLN A 51 -5.714 0.612 8.275 1.00 0.00 N ATOM 750 CA GLN A 51 -4.564 -0.233 8.725 1.00 0.00 C ATOM 751 C GLN A 51 -4.447 -1.492 7.859 1.00 0.00 C ATOM 752 O GLN A 51 -4.125 -2.563 8.335 1.00 0.00 O ATOM 753 CB GLN A 51 -4.847 -0.557 10.206 1.00 0.00 C ATOM 754 CG GLN A 51 -5.549 -1.913 10.370 1.00 0.00 C ATOM 755 CD GLN A 51 -4.578 -2.918 10.991 1.00 0.00 C ATOM 756 OE1 GLN A 51 -3.380 -2.715 10.970 1.00 0.00 O ATOM 757 NE2 GLN A 51 -5.045 -4.002 11.547 1.00 0.00 N ATOM 0 H GLN A 51 -5.453 1.545 7.955 1.00 0.00 H new ATOM 0 HA GLN A 51 -3.606 0.277 8.622 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -3.909 -0.564 10.762 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.468 0.228 10.637 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -6.430 -1.804 11.002 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -5.894 -2.275 9.402 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -6.050 -4.173 11.565 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -4.405 -4.678 11.963 1.00 0.00 H new ATOM 766 N LYS A 52 -4.704 -1.367 6.586 1.00 0.00 N ATOM 767 CA LYS A 52 -4.609 -2.552 5.685 1.00 0.00 C ATOM 768 C LYS A 52 -3.624 -2.272 4.547 1.00 0.00 C ATOM 769 O LYS A 52 -3.851 -1.412 3.719 1.00 0.00 O ATOM 770 CB LYS A 52 -6.020 -2.753 5.117 1.00 0.00 C ATOM 771 CG LYS A 52 -7.078 -2.470 6.191 1.00 0.00 C ATOM 772 CD LYS A 52 -7.083 -3.601 7.221 1.00 0.00 C ATOM 773 CE LYS A 52 -8.286 -4.513 6.967 1.00 0.00 C ATOM 774 NZ LYS A 52 -7.715 -5.886 6.868 1.00 0.00 N ATOM 0 H LYS A 52 -4.976 -0.496 6.130 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.254 -3.435 6.217 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.173 -2.091 4.265 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -6.129 -3.774 4.751 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.867 -1.520 6.681 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -8.062 -2.380 5.731 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -6.158 -4.173 7.154 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -7.131 -3.190 8.229 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -9.011 -4.445 7.778 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -8.806 -4.235 6.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -8.172 -6.397 6.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -6.692 -5.825 6.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -7.881 -6.396 7.759 1.00 0.00 H new ATOM 788 N PHE A 53 -2.541 -2.997 4.487 1.00 0.00 N ATOM 789 CA PHE A 53 -1.560 -2.772 3.386 1.00 0.00 C ATOM 790 C PHE A 53 -1.401 -4.049 2.560 1.00 0.00 C ATOM 791 O PHE A 53 -1.882 -5.105 2.920 1.00 0.00 O ATOM 792 CB PHE A 53 -0.239 -2.405 4.066 1.00 0.00 C ATOM 793 CG PHE A 53 0.322 -3.605 4.791 1.00 0.00 C ATOM 794 CD1 PHE A 53 -0.185 -3.971 6.043 1.00 0.00 C ATOM 795 CD2 PHE A 53 1.359 -4.346 4.212 1.00 0.00 C ATOM 796 CE1 PHE A 53 0.346 -5.078 6.716 1.00 0.00 C ATOM 797 CE2 PHE A 53 1.889 -5.453 4.884 1.00 0.00 C ATOM 798 CZ PHE A 53 1.382 -5.819 6.137 1.00 0.00 C ATOM 0 H PHE A 53 -2.293 -3.732 5.149 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.887 -1.984 2.708 1.00 0.00 H new ATOM 0 HB2 PHE A 53 0.476 -2.052 3.323 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.398 -1.587 4.769 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.985 -3.400 6.490 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.750 -4.063 3.246 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.044 -5.360 7.683 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.689 -6.025 4.437 1.00 0.00 H new ATOM 0 HZ PHE A 53 1.791 -6.673 6.656 1.00 0.00 H new ATOM 808 N GLY A 54 -0.719 -3.952 1.459 1.00 0.00 N ATOM 809 CA GLY A 54 -0.501 -5.140 0.591 1.00 0.00 C ATOM 810 C GLY A 54 0.838 -4.962 -0.107 1.00 0.00 C ATOM 811 O GLY A 54 1.588 -4.067 0.211 1.00 0.00 O ATOM 0 H GLY A 54 -0.297 -3.089 1.117 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.504 -6.054 1.185 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -1.304 -5.232 -0.140 1.00 0.00 H new ATOM 815 N PHE A 55 1.157 -5.788 -1.052 1.00 0.00 N ATOM 816 CA PHE A 55 2.465 -5.619 -1.740 1.00 0.00 C ATOM 817 C PHE A 55 2.273 -4.904 -3.078 1.00 0.00 C ATOM 818 O PHE A 55 1.166 -4.711 -3.539 1.00 0.00 O ATOM 819 CB PHE A 55 3.000 -7.035 -1.943 1.00 0.00 C ATOM 820 CG PHE A 55 3.050 -7.749 -0.613 1.00 0.00 C ATOM 821 CD1 PHE A 55 4.103 -7.499 0.276 1.00 0.00 C ATOM 822 CD2 PHE A 55 2.044 -8.660 -0.267 1.00 0.00 C ATOM 823 CE1 PHE A 55 4.149 -8.160 1.509 1.00 0.00 C ATOM 824 CE2 PHE A 55 2.091 -9.321 0.967 1.00 0.00 C ATOM 825 CZ PHE A 55 3.144 -9.071 1.855 1.00 0.00 C ATOM 0 H PHE A 55 0.581 -6.564 -1.378 1.00 0.00 H new ATOM 0 HA PHE A 55 3.160 -5.011 -1.161 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.361 -7.581 -2.637 1.00 0.00 H new ATOM 0 HB3 PHE A 55 3.995 -6.999 -2.387 1.00 0.00 H new ATOM 0 HD1 PHE A 55 4.879 -6.797 0.010 1.00 0.00 H new ATOM 0 HD2 PHE A 55 1.232 -8.853 -0.952 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.961 -7.967 2.194 1.00 0.00 H new ATOM 0 HE2 PHE A 55 1.315 -10.023 1.233 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.181 -9.581 2.806 1.00 0.00 H new ATOM 835 N CYS A 56 3.348 -4.501 -3.700 1.00 0.00 N ATOM 836 CA CYS A 56 3.229 -3.787 -5.002 1.00 0.00 C ATOM 837 C CYS A 56 4.008 -4.514 -6.115 1.00 0.00 C ATOM 838 O CYS A 56 4.744 -3.888 -6.850 1.00 0.00 O ATOM 839 CB CYS A 56 3.842 -2.412 -4.730 1.00 0.00 C ATOM 840 SG CYS A 56 3.712 -1.376 -6.207 1.00 0.00 S ATOM 0 H CYS A 56 4.301 -4.635 -3.363 1.00 0.00 H new ATOM 0 HA CYS A 56 2.196 -3.732 -5.347 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.330 -1.935 -3.894 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.888 -2.521 -4.443 1.00 0.00 H new ATOM 845 N PRO A 57 3.816 -5.811 -6.219 1.00 0.00 N ATOM 846 CA PRO A 57 4.509 -6.599 -7.270 1.00 0.00 C ATOM 847 C PRO A 57 4.138 -6.074 -8.661 1.00 0.00 C ATOM 848 O PRO A 57 3.160 -6.493 -9.249 1.00 0.00 O ATOM 849 CB PRO A 57 3.948 -8.008 -7.062 1.00 0.00 C ATOM 850 CG PRO A 57 2.941 -7.973 -5.897 1.00 0.00 C ATOM 851 CD PRO A 57 2.915 -6.557 -5.308 1.00 0.00 C ATOM 0 HA PRO A 57 5.596 -6.551 -7.205 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.461 -8.359 -7.972 1.00 0.00 H new ATOM 0 HB3 PRO A 57 4.755 -8.707 -6.843 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.948 -8.254 -6.248 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.225 -8.695 -5.131 1.00 0.00 H new ATOM 0 HD2 PRO A 57 1.908 -6.139 -5.302 1.00 0.00 H new ATOM 0 HD3 PRO A 57 3.274 -6.539 -4.279 1.00 0.00 H new