USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 256 hydrogens (15 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 17 CGU HN2 : A 17 CGU N : A 16 LEU C :(H bumps) USER MOD NoAdj-H: A 17 CGU H : A 17 CGU N : A 16 LEU C :(H bumps) USER MOD NoAdj-H: A 21 CGU HN2 : A 21 CGU N : A 20 ARG C :(H bumps) USER MOD NoAdj-H: A 21 CGU H : A 21 CGU N : A 20 ARG C :(H bumps) USER MOD NoAdj-H: A 24 CGU HN2 : A 24 CGU N : A 23 CYS C :(H bumps) USER MOD NoAdj-H: A 24 CGU H : A 24 CGU N : A 23 CYS C :(H bumps) USER MOD Single : A 17 CGUOE12 : rot 165:sc= 0 USER MOD Single : A 17 CGUOE22 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 161:sc= -0.252 (180deg=-0.526) USER MOD Single : A 21 CGUOE12 : rot 165:sc= 0 USER MOD Single : A 21 CGUOE22 : rot 180:sc= 0 USER MOD Single : A 24 CGUOE12 : rot -49:sc= 0.234 USER MOD Single : A 24 CGUOE22 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -2.93 K(o=-2.9,f=-1.5) USER MOD Single : A 35 HIS : no HE2:sc= -4.24! K(o=-4.2!,f=-2) USER MOD Single : A 39 GLN : amide:sc= -2.48! C(o=-2.5!,f=-8.7!) USER MOD Single : A 42 TYR OH : rot 41:sc= 0.297! USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 16 -3.324 4.978 8.967 1.00 0.00 N ATOM 2 CA LEU A 16 -3.234 5.213 7.528 1.00 0.00 C ATOM 3 C LEU A 16 -4.095 6.403 7.108 1.00 0.00 C ATOM 4 O LEU A 16 -5.291 6.455 7.402 1.00 0.00 O ATOM 5 CB LEU A 16 -3.650 3.947 6.761 1.00 0.00 C ATOM 6 CG LEU A 16 -3.663 4.059 5.229 1.00 0.00 C ATOM 7 CD1 LEU A 16 -4.853 4.877 4.751 1.00 0.00 C ATOM 8 CD2 LEU A 16 -2.359 4.664 4.723 1.00 0.00 C ATOM 0 HA LEU A 16 -2.199 5.450 7.284 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.974 3.139 7.040 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.647 3.657 7.092 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.758 3.053 4.819 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.838 4.940 3.663 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.777 4.398 5.074 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.798 5.880 5.174 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.388 4.735 3.636 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.231 5.660 5.148 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.524 4.031 5.023 1.00 0.00 H new HETATM 20 N CGU A 17 -3.471 7.351 6.412 1.00 0.00 N HETATM 21 CA CGU A 17 -4.159 8.547 5.930 1.00 0.00 C HETATM 22 C CGU A 17 -4.246 8.532 4.402 1.00 0.00 C HETATM 23 O CGU A 17 -3.640 7.678 3.754 1.00 0.00 O HETATM 24 CB CGU A 17 -3.419 9.805 6.407 1.00 0.00 C HETATM 25 CG CGU A 17 -3.603 9.977 7.920 1.00 0.00 C HETATM 26 CD1 CGU A 17 -5.089 10.142 8.248 1.00 0.00 C HETATM 27 CD2 CGU A 17 -2.826 11.207 8.398 1.00 0.00 C HETATM 28 OE11 CGU A 17 -5.614 9.259 8.960 1.00 0.00 O HETATM 29 OE12 CGU A 17 -5.667 11.147 7.780 1.00 0.00 O HETATM 30 OE21 CGU A 17 -2.927 12.246 7.711 1.00 0.00 O HETATM 31 OE22 CGU A 17 -2.148 11.079 9.440 1.00 0.00 O HETATM 0 HE22 CGU A 17 -1.698 11.925 9.643 1.00 0.00 H new HETATM 0 HE12 CGU A 17 -6.637 11.027 7.846 1.00 0.00 H new HETATM 0 HG CGU A 17 -3.222 9.092 8.430 1.00 0.00 H new HETATM 0 HB3 CGU A 17 -2.359 9.726 6.167 1.00 0.00 H new HETATM 0 HB2 CGU A 17 -3.800 10.682 5.884 1.00 0.00 H new HETATM 0 HA CGU A 17 -5.171 8.557 6.334 1.00 0.00 H new ATOM 37 N PRO A 18 -5.008 9.472 3.801 1.00 0.00 N ATOM 38 CA PRO A 18 -5.166 9.551 2.339 1.00 0.00 C ATOM 39 C PRO A 18 -3.822 9.620 1.610 1.00 0.00 C ATOM 40 O PRO A 18 -3.230 10.693 1.472 1.00 0.00 O ATOM 41 CB PRO A 18 -5.963 10.844 2.136 1.00 0.00 C ATOM 42 CG PRO A 18 -6.689 11.046 3.420 1.00 0.00 C ATOM 43 CD PRO A 18 -5.777 10.524 4.493 1.00 0.00 C ATOM 0 HA PRO A 18 -5.658 8.667 1.933 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.305 11.685 1.917 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.656 10.755 1.299 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.916 12.100 3.579 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.639 10.512 3.420 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.127 11.306 4.884 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.337 10.123 5.338 1.00 0.00 H new ATOM 51 N LYS A 19 -3.342 8.460 1.160 1.00 0.00 N ATOM 52 CA LYS A 19 -2.061 8.366 0.457 1.00 0.00 C ATOM 53 C LYS A 19 -2.238 7.899 -0.990 1.00 0.00 C ATOM 54 O LYS A 19 -1.453 8.271 -1.865 1.00 0.00 O ATOM 55 CB LYS A 19 -1.124 7.407 1.196 1.00 0.00 C ATOM 56 CG LYS A 19 -0.731 7.883 2.585 1.00 0.00 C ATOM 57 CD LYS A 19 0.084 6.833 3.321 1.00 0.00 C ATOM 58 CE LYS A 19 0.430 7.283 4.732 1.00 0.00 C ATOM 59 NZ LYS A 19 1.190 6.243 5.479 1.00 0.00 N ATOM 0 H LYS A 19 -3.824 7.568 1.271 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.625 9.365 0.437 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.607 6.433 1.279 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.221 7.265 0.602 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.154 8.804 2.506 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.628 8.117 3.158 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.477 5.899 3.363 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.001 6.629 2.768 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.019 8.199 4.686 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.487 7.520 5.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.678 6.682 6.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.533 5.515 5.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.891 5.805 4.848 1.00 0.00 H new ATOM 73 N ARG A 20 -3.267 7.080 -1.239 1.00 0.00 N ATOM 74 CA ARG A 20 -3.534 6.560 -2.582 1.00 0.00 C ATOM 75 C ARG A 20 -4.012 7.646 -3.555 1.00 0.00 C ATOM 76 O ARG A 20 -4.217 7.364 -4.738 1.00 0.00 O ATOM 77 CB ARG A 20 -4.553 5.417 -2.526 1.00 0.00 C ATOM 78 CG ARG A 20 -3.956 4.080 -2.102 1.00 0.00 C ATOM 79 CD ARG A 20 -3.398 4.119 -0.684 1.00 0.00 C ATOM 80 NE ARG A 20 -4.435 4.385 0.315 1.00 0.00 N ATOM 81 CZ ARG A 20 -5.435 3.545 0.605 1.00 0.00 C ATOM 82 NH1 ARG A 20 -5.513 2.351 0.020 1.00 0.00 N ATOM 83 NH2 ARG A 20 -6.352 3.897 1.499 1.00 0.00 N ATOM 0 H ARG A 20 -3.927 6.764 -0.528 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.586 6.182 -2.963 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.348 5.686 -1.831 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.012 5.304 -3.508 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.721 3.306 -2.168 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.162 3.803 -2.795 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.916 3.167 -0.459 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.629 4.889 -0.620 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.392 5.268 0.823 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -4.805 2.068 -0.658 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.280 1.720 0.250 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.292 4.804 1.961 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.116 3.260 1.723 1.00 0.00 H new HETATM 97 N CGU A 21 -4.172 8.887 -3.074 1.00 0.00 N HETATM 98 CA CGU A 21 -4.601 9.989 -3.936 1.00 0.00 C HETATM 99 C CGU A 21 -3.669 10.107 -5.144 1.00 0.00 C HETATM 100 O CGU A 21 -4.118 10.352 -6.264 1.00 0.00 O HETATM 101 CB CGU A 21 -4.617 11.312 -3.158 1.00 0.00 C HETATM 102 CG CGU A 21 -5.807 11.338 -2.192 1.00 0.00 C HETATM 103 CD1 CGU A 21 -7.118 11.222 -2.975 1.00 0.00 C HETATM 104 CD2 CGU A 21 -5.795 12.645 -1.394 1.00 0.00 C HETATM 105 OE11 CGU A 21 -7.236 11.934 -3.995 1.00 0.00 O HETATM 106 OE12 CGU A 21 -7.973 10.422 -2.535 1.00 0.00 O HETATM 107 OE21 CGU A 21 -6.089 12.572 -0.182 1.00 0.00 O HETATM 108 OE22 CGU A 21 -5.494 13.687 -2.016 1.00 0.00 O HETATM 0 HE22 CGU A 21 -5.524 14.453 -1.405 1.00 0.00 H new HETATM 0 HE12 CGU A 21 -8.838 10.603 -2.958 1.00 0.00 H new HETATM 0 HG CGU A 21 -5.727 10.496 -1.505 1.00 0.00 H new HETATM 0 HB3 CGU A 21 -3.686 11.429 -2.604 1.00 0.00 H new HETATM 0 HB2 CGU A 21 -4.683 12.150 -3.851 1.00 0.00 H new HETATM 0 HA CGU A 21 -5.612 9.778 -4.284 1.00 0.00 H new ATOM 114 N VAL A 22 -2.370 9.910 -4.900 1.00 0.00 N ATOM 115 CA VAL A 22 -1.361 9.969 -5.956 1.00 0.00 C ATOM 116 C VAL A 22 -1.408 8.707 -6.822 1.00 0.00 C ATOM 117 O VAL A 22 -1.173 8.765 -8.030 1.00 0.00 O ATOM 118 CB VAL A 22 0.059 10.122 -5.369 1.00 0.00 C ATOM 119 CG1 VAL A 22 1.094 10.251 -6.477 1.00 0.00 C ATOM 120 CG2 VAL A 22 0.125 11.316 -4.427 1.00 0.00 C ATOM 0 H VAL A 22 -1.993 9.707 -3.974 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.588 10.842 -6.568 1.00 0.00 H new ATOM 0 HB VAL A 22 0.288 9.223 -4.797 1.00 0.00 H new ATOM 0 HG11 VAL A 22 2.086 10.358 -6.038 1.00 0.00 H new ATOM 0 HG12 VAL A 22 1.069 9.360 -7.104 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.870 11.128 -7.084 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.134 11.406 -4.024 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.131 12.224 -4.973 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.581 11.173 -3.609 1.00 0.00 H new ATOM 130 N CYS A 23 -1.715 7.570 -6.188 1.00 0.00 N ATOM 131 CA CYS A 23 -1.799 6.283 -6.881 1.00 0.00 C ATOM 132 C CYS A 23 -2.717 6.359 -8.102 1.00 0.00 C ATOM 133 O CYS A 23 -2.421 5.771 -9.142 1.00 0.00 O ATOM 134 CB CYS A 23 -2.304 5.203 -5.922 1.00 0.00 C ATOM 135 SG CYS A 23 -2.356 3.530 -6.639 1.00 0.00 S ATOM 0 H CYS A 23 -1.911 7.517 -5.188 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.798 6.027 -7.227 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.663 5.188 -5.040 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.305 5.472 -5.584 1.00 0.00 H new HETATM 140 N CGU A 24 -3.829 7.085 -7.969 1.00 0.00 N HETATM 141 CA CGU A 24 -4.789 7.236 -9.065 1.00 0.00 C HETATM 142 C CGU A 24 -4.130 7.845 -10.305 1.00 0.00 C HETATM 143 O CGU A 24 -4.490 7.505 -11.434 1.00 0.00 O HETATM 144 CB CGU A 24 -5.971 8.106 -8.622 1.00 0.00 C HETATM 145 CG CGU A 24 -7.131 7.216 -8.160 1.00 0.00 C HETATM 146 CD1 CGU A 24 -8.317 8.089 -7.743 1.00 0.00 C HETATM 147 CD2 CGU A 24 -6.684 6.351 -6.977 1.00 0.00 C HETATM 148 OE11 CGU A 24 -9.448 7.741 -8.148 1.00 0.00 O HETATM 149 OE12 CGU A 24 -8.067 9.084 -7.027 1.00 0.00 O HETATM 150 OE21 CGU A 24 -6.674 6.891 -5.849 1.00 0.00 O HETATM 151 OE22 CGU A 24 -6.361 5.170 -7.228 1.00 0.00 O HETATM 0 HE22 CGU A 24 -6.093 4.721 -6.399 1.00 0.00 H new HETATM 0 HE12 CGU A 24 -7.506 8.811 -6.272 1.00 0.00 H new HETATM 0 HG CGU A 24 -7.433 6.567 -8.982 1.00 0.00 H new HETATM 0 HB3 CGU A 24 -5.663 8.767 -7.812 1.00 0.00 H new HETATM 0 HB2 CGU A 24 -6.295 8.741 -9.446 1.00 0.00 H new HETATM 0 HA CGU A 24 -5.152 6.242 -9.327 1.00 0.00 H new ATOM 157 N LEU A 25 -3.165 8.743 -10.089 1.00 0.00 N ATOM 158 CA LEU A 25 -2.458 9.395 -11.189 1.00 0.00 C ATOM 159 C LEU A 25 -1.473 8.439 -11.859 1.00 0.00 C ATOM 160 O LEU A 25 -1.476 8.298 -13.084 1.00 0.00 O ATOM 161 CB LEU A 25 -1.717 10.647 -10.697 1.00 0.00 C ATOM 162 CG LEU A 25 -2.607 11.829 -10.293 1.00 0.00 C ATOM 163 CD1 LEU A 25 -3.496 12.252 -11.454 1.00 0.00 C ATOM 164 CD2 LEU A 25 -3.446 11.483 -9.072 1.00 0.00 C ATOM 0 H LEU A 25 -2.857 9.034 -9.161 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.205 9.693 -11.925 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.101 10.370 -9.841 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.039 10.978 -11.483 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.961 12.667 -10.033 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.120 13.092 -11.147 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.874 12.551 -12.298 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.131 11.417 -11.749 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.069 12.337 -8.805 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.082 10.627 -9.298 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.790 11.237 -8.237 1.00 0.00 H new ATOM 176 N ASN A 26 -0.630 7.784 -11.056 1.00 0.00 N ATOM 177 CA ASN A 26 0.356 6.845 -11.589 1.00 0.00 C ATOM 178 C ASN A 26 -0.288 5.494 -11.920 1.00 0.00 C ATOM 179 O ASN A 26 -0.829 4.819 -11.045 1.00 0.00 O ATOM 180 CB ASN A 26 1.535 6.674 -10.615 1.00 0.00 C ATOM 181 CG ASN A 26 1.115 6.259 -9.213 1.00 0.00 C ATOM 182 OD1 ASN A 26 0.633 5.150 -8.997 1.00 0.00 O ATOM 183 ND2 ASN A 26 1.300 7.155 -8.250 1.00 0.00 N ATOM 0 H ASN A 26 -0.611 7.887 -10.041 1.00 0.00 H new ATOM 0 HA ASN A 26 0.746 7.261 -12.518 1.00 0.00 H new ATOM 0 HB2 ASN A 26 2.220 5.927 -11.016 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.086 7.613 -10.557 1.00 0.00 H new ATOM 0 HD21 ASN A 26 1.039 6.933 -7.289 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.704 8.065 -8.471 1.00 0.00 H new ATOM 190 N PRO A 27 -0.248 5.087 -13.206 1.00 0.00 N ATOM 191 CA PRO A 27 -0.837 3.817 -13.665 1.00 0.00 C ATOM 192 C PRO A 27 -0.217 2.582 -13.001 1.00 0.00 C ATOM 193 O PRO A 27 -0.813 1.504 -13.019 1.00 0.00 O ATOM 194 CB PRO A 27 -0.548 3.808 -15.172 1.00 0.00 C ATOM 195 CG PRO A 27 -0.292 5.232 -15.524 1.00 0.00 C ATOM 196 CD PRO A 27 0.360 5.837 -14.318 1.00 0.00 C ATOM 0 HA PRO A 27 -1.896 3.763 -13.412 1.00 0.00 H new ATOM 0 HB2 PRO A 27 0.314 3.183 -15.405 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -1.393 3.408 -15.733 1.00 0.00 H new ATOM 0 HG2 PRO A 27 0.354 5.309 -16.398 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.221 5.748 -15.767 1.00 0.00 H new ATOM 0 HD2 PRO A 27 1.443 5.718 -14.342 1.00 0.00 H new ATOM 0 HD3 PRO A 27 0.159 6.906 -14.243 1.00 0.00 H new ATOM 204 N ASP A 28 0.980 2.744 -12.422 1.00 0.00 N ATOM 205 CA ASP A 28 1.682 1.640 -11.757 1.00 0.00 C ATOM 206 C ASP A 28 0.750 0.869 -10.821 1.00 0.00 C ATOM 207 O ASP A 28 0.502 -0.321 -11.026 1.00 0.00 O ATOM 208 CB ASP A 28 2.890 2.170 -10.969 1.00 0.00 C ATOM 209 CG ASP A 28 3.952 2.819 -11.848 1.00 0.00 C ATOM 210 OD1 ASP A 28 3.787 2.836 -13.089 1.00 0.00 O ATOM 211 OD2 ASP A 28 4.955 3.311 -11.290 1.00 0.00 O ATOM 0 H ASP A 28 1.483 3.631 -12.401 1.00 0.00 H new ATOM 0 HA ASP A 28 2.030 0.956 -12.531 1.00 0.00 H new ATOM 0 HB2 ASP A 28 2.544 2.897 -10.234 1.00 0.00 H new ATOM 0 HB3 ASP A 28 3.342 1.347 -10.415 1.00 0.00 H new ATOM 216 N CYS A 29 0.232 1.553 -9.799 1.00 0.00 N ATOM 217 CA CYS A 29 -0.678 0.929 -8.838 1.00 0.00 C ATOM 218 C CYS A 29 -2.144 1.232 -9.167 1.00 0.00 C ATOM 219 O CYS A 29 -3.044 0.572 -8.645 1.00 0.00 O ATOM 220 CB CYS A 29 -0.353 1.387 -7.415 1.00 0.00 C ATOM 221 SG CYS A 29 -0.431 3.189 -7.174 1.00 0.00 S ATOM 0 H CYS A 29 0.427 2.537 -9.616 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.535 -0.149 -8.907 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.048 0.909 -6.724 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.646 1.040 -7.153 1.00 0.00 H new ATOM 226 N ASP A 30 -2.383 2.221 -10.038 1.00 0.00 N ATOM 227 CA ASP A 30 -3.745 2.586 -10.433 1.00 0.00 C ATOM 228 C ASP A 30 -4.463 1.395 -11.075 1.00 0.00 C ATOM 229 O ASP A 30 -5.679 1.248 -10.939 1.00 0.00 O ATOM 230 CB ASP A 30 -3.721 3.769 -11.407 1.00 0.00 C ATOM 231 CG ASP A 30 -5.112 4.232 -11.801 1.00 0.00 C ATOM 232 OD1 ASP A 30 -5.877 4.650 -10.906 1.00 0.00 O ATOM 233 OD2 ASP A 30 -5.436 4.174 -13.006 1.00 0.00 O ATOM 0 H ASP A 30 -1.653 2.779 -10.480 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.290 2.877 -9.535 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.182 4.599 -10.951 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -3.170 3.485 -12.303 1.00 0.00 H new ATOM 238 N GLU A 31 -3.696 0.545 -11.766 1.00 0.00 N ATOM 239 CA GLU A 31 -4.244 -0.641 -12.423 1.00 0.00 C ATOM 240 C GLU A 31 -4.915 -1.583 -11.414 1.00 0.00 C ATOM 241 O GLU A 31 -5.773 -2.385 -11.783 1.00 0.00 O ATOM 242 CB GLU A 31 -3.137 -1.383 -13.177 1.00 0.00 C ATOM 243 CG GLU A 31 -3.628 -2.595 -13.956 1.00 0.00 C ATOM 244 CD GLU A 31 -2.514 -3.303 -14.704 1.00 0.00 C ATOM 245 OE1 GLU A 31 -1.573 -3.796 -14.045 1.00 0.00 O ATOM 246 OE2 GLU A 31 -2.582 -3.366 -15.950 1.00 0.00 O ATOM 0 H GLU A 31 -2.689 0.659 -11.884 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.005 -0.310 -13.130 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.654 -0.691 -13.867 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -2.378 -1.705 -12.464 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.101 -3.296 -13.268 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -4.393 -2.280 -14.666 1.00 0.00 H new ATOM 253 N LEU A 32 -4.520 -1.480 -10.140 1.00 0.00 N ATOM 254 CA LEU A 32 -5.083 -2.318 -9.080 1.00 0.00 C ATOM 255 C LEU A 32 -6.607 -2.180 -9.017 1.00 0.00 C ATOM 256 O LEU A 32 -7.319 -3.174 -8.902 1.00 0.00 O ATOM 257 CB LEU A 32 -4.477 -1.935 -7.726 1.00 0.00 C ATOM 258 CG LEU A 32 -4.847 -2.853 -6.558 1.00 0.00 C ATOM 259 CD1 LEU A 32 -4.204 -4.221 -6.730 1.00 0.00 C ATOM 260 CD2 LEU A 32 -4.434 -2.224 -5.235 1.00 0.00 C ATOM 0 H LEU A 32 -3.810 -0.822 -9.819 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.839 -3.355 -9.308 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.392 -1.920 -7.824 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.789 -0.920 -7.481 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.929 -2.984 -6.550 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.478 -4.860 -5.891 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.553 -4.673 -7.659 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.120 -4.112 -6.764 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.704 -2.890 -4.415 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.356 -2.062 -5.230 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.945 -1.269 -5.111 1.00 0.00 H new ATOM 272 N ALA A 33 -7.097 -0.940 -9.088 1.00 0.00 N ATOM 273 CA ALA A 33 -8.536 -0.667 -9.033 1.00 0.00 C ATOM 274 C ALA A 33 -9.311 -1.350 -10.166 1.00 0.00 C ATOM 275 O ALA A 33 -10.530 -1.508 -10.077 1.00 0.00 O ATOM 276 CB ALA A 33 -8.784 0.835 -9.062 1.00 0.00 C ATOM 0 H ALA A 33 -6.517 -0.107 -9.184 1.00 0.00 H new ATOM 0 HA ALA A 33 -8.905 -1.085 -8.096 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -9.856 1.028 -9.021 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -8.298 1.301 -8.204 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -8.375 1.254 -9.982 1.00 0.00 H new ATOM 282 N ASP A 34 -8.609 -1.741 -11.232 1.00 0.00 N ATOM 283 CA ASP A 34 -9.243 -2.389 -12.380 1.00 0.00 C ATOM 284 C ASP A 34 -9.808 -3.770 -12.035 1.00 0.00 C ATOM 285 O ASP A 34 -10.892 -4.124 -12.503 1.00 0.00 O ATOM 286 CB ASP A 34 -8.252 -2.512 -13.543 1.00 0.00 C ATOM 287 CG ASP A 34 -7.850 -1.164 -14.117 1.00 0.00 C ATOM 288 OD1 ASP A 34 -7.295 -0.334 -13.365 1.00 0.00 O ATOM 289 OD2 ASP A 34 -8.090 -0.939 -15.322 1.00 0.00 O ATOM 0 H ASP A 34 -7.600 -1.620 -11.323 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.079 -1.755 -12.676 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.360 -3.037 -13.201 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.697 -3.120 -14.331 1.00 0.00 H new ATOM 294 N HIS A 35 -9.076 -4.559 -11.239 1.00 0.00 N ATOM 295 CA HIS A 35 -9.540 -5.904 -10.882 1.00 0.00 C ATOM 296 C HIS A 35 -9.853 -6.072 -9.387 1.00 0.00 C ATOM 297 O HIS A 35 -10.582 -6.996 -9.020 1.00 0.00 O ATOM 298 CB HIS A 35 -8.539 -6.977 -11.349 1.00 0.00 C ATOM 299 CG HIS A 35 -7.157 -6.870 -10.768 1.00 0.00 C ATOM 300 ND1 HIS A 35 -6.151 -7.763 -11.071 1.00 0.00 N ATOM 301 CD2 HIS A 35 -6.612 -5.979 -9.908 1.00 0.00 C ATOM 302 CE1 HIS A 35 -5.052 -7.425 -10.422 1.00 0.00 C ATOM 303 NE2 HIS A 35 -5.305 -6.345 -9.710 1.00 0.00 N ATOM 0 H HIS A 35 -8.177 -4.296 -10.837 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.484 -6.041 -11.410 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.943 -7.958 -11.101 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -8.462 -6.929 -12.435 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.242 -8.561 -11.699 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.114 -5.134 -9.460 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.107 -7.945 -10.467 1.00 0.00 H new ATOM 312 N ILE A 36 -9.323 -5.197 -8.522 1.00 0.00 N ATOM 313 CA ILE A 36 -9.592 -5.306 -7.083 1.00 0.00 C ATOM 314 C ILE A 36 -9.654 -3.936 -6.392 1.00 0.00 C ATOM 315 O ILE A 36 -10.653 -3.614 -5.746 1.00 0.00 O ATOM 316 CB ILE A 36 -8.562 -6.218 -6.362 1.00 0.00 C ATOM 317 CG1 ILE A 36 -7.131 -5.694 -6.528 1.00 0.00 C ATOM 318 CG2 ILE A 36 -8.669 -7.647 -6.877 1.00 0.00 C ATOM 319 CD1 ILE A 36 -6.079 -6.594 -5.914 1.00 0.00 C ATOM 0 H ILE A 36 -8.717 -4.420 -8.787 1.00 0.00 H new ATOM 0 HA ILE A 36 -10.576 -5.769 -7.002 1.00 0.00 H new ATOM 0 HB ILE A 36 -8.796 -6.207 -5.297 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -6.918 -5.573 -7.590 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -7.060 -4.705 -6.075 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -7.941 -8.275 -6.363 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -9.673 -8.027 -6.689 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -8.469 -7.664 -7.948 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -5.092 -6.159 -6.071 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -6.266 -6.695 -4.845 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -6.121 -7.577 -6.384 1.00 0.00 H new ATOM 331 N GLY A 37 -8.595 -3.134 -6.533 1.00 0.00 N ATOM 332 CA GLY A 37 -8.561 -1.815 -5.917 1.00 0.00 C ATOM 333 C GLY A 37 -8.641 -1.859 -4.400 1.00 0.00 C ATOM 334 O GLY A 37 -9.669 -1.505 -3.821 1.00 0.00 O ATOM 0 H GLY A 37 -7.759 -3.377 -7.065 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.642 -1.308 -6.211 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.390 -1.221 -6.301 1.00 0.00 H new ATOM 338 N PHE A 38 -7.556 -2.294 -3.755 1.00 0.00 N ATOM 339 CA PHE A 38 -7.511 -2.379 -2.295 1.00 0.00 C ATOM 340 C PHE A 38 -6.398 -1.506 -1.714 1.00 0.00 C ATOM 341 O PHE A 38 -6.673 -0.463 -1.117 1.00 0.00 O ATOM 342 CB PHE A 38 -7.327 -3.833 -1.842 1.00 0.00 C ATOM 343 CG PHE A 38 -8.552 -4.687 -2.016 1.00 0.00 C ATOM 344 CD1 PHE A 38 -9.093 -4.904 -3.272 1.00 0.00 C ATOM 345 CD2 PHE A 38 -9.161 -5.273 -0.919 1.00 0.00 C ATOM 346 CE1 PHE A 38 -10.219 -5.688 -3.431 1.00 0.00 C ATOM 347 CE2 PHE A 38 -10.288 -6.059 -1.071 1.00 0.00 C ATOM 348 CZ PHE A 38 -10.818 -6.266 -2.329 1.00 0.00 C ATOM 0 H PHE A 38 -6.699 -2.592 -4.220 1.00 0.00 H new ATOM 0 HA PHE A 38 -8.464 -2.007 -1.919 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.505 -4.276 -2.403 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -7.037 -3.842 -0.791 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -8.629 -4.455 -4.138 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.751 -5.114 0.067 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -10.631 -5.849 -4.416 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -10.753 -6.510 -0.207 1.00 0.00 H new ATOM 0 HZ PHE A 38 -11.699 -6.879 -2.451 1.00 0.00 H new ATOM 358 N GLN A 39 -5.145 -1.941 -1.882 1.00 0.00 N ATOM 359 CA GLN A 39 -3.989 -1.199 -1.358 1.00 0.00 C ATOM 360 C GLN A 39 -2.659 -1.890 -1.684 1.00 0.00 C ATOM 361 O GLN A 39 -1.639 -1.219 -1.841 1.00 0.00 O ATOM 362 CB GLN A 39 -4.109 -1.026 0.162 1.00 0.00 C ATOM 363 CG GLN A 39 -4.243 -2.340 0.918 1.00 0.00 C ATOM 364 CD GLN A 39 -4.330 -2.148 2.421 1.00 0.00 C ATOM 365 OE1 GLN A 39 -3.391 -1.662 3.050 1.00 0.00 O ATOM 366 NE2 GLN A 39 -5.461 -2.529 3.006 1.00 0.00 N ATOM 0 H GLN A 39 -4.904 -2.801 -2.375 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.992 -0.224 -1.846 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -3.231 -0.494 0.529 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -4.975 -0.401 0.381 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -5.134 -2.864 0.571 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -3.388 -2.976 0.686 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -6.215 -2.928 2.447 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -5.575 -2.423 4.014 1.00 0.00 H new ATOM 375 N GLU A 40 -2.675 -3.228 -1.760 1.00 0.00 N ATOM 376 CA GLU A 40 -1.471 -4.021 -2.044 1.00 0.00 C ATOM 377 C GLU A 40 -0.562 -3.365 -3.091 1.00 0.00 C ATOM 378 O GLU A 40 0.648 -3.273 -2.886 1.00 0.00 O ATOM 379 CB GLU A 40 -1.861 -5.434 -2.500 1.00 0.00 C ATOM 380 CG GLU A 40 -2.745 -5.465 -3.739 1.00 0.00 C ATOM 381 CD GLU A 40 -3.137 -6.873 -4.146 1.00 0.00 C ATOM 382 OE1 GLU A 40 -3.810 -7.560 -3.348 1.00 0.00 O ATOM 383 OE2 GLU A 40 -2.773 -7.289 -5.266 1.00 0.00 O ATOM 0 H GLU A 40 -3.517 -3.788 -1.627 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.903 -4.076 -1.115 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.953 -6.003 -2.700 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -2.380 -5.937 -1.684 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.646 -4.882 -3.551 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -2.221 -4.985 -4.566 1.00 0.00 H new ATOM 390 N ALA A 41 -1.146 -2.915 -4.206 1.00 0.00 N ATOM 391 CA ALA A 41 -0.378 -2.275 -5.278 1.00 0.00 C ATOM 392 C ALA A 41 0.392 -1.057 -4.771 1.00 0.00 C ATOM 393 O ALA A 41 1.577 -0.897 -5.067 1.00 0.00 O ATOM 394 CB ALA A 41 -1.294 -1.881 -6.427 1.00 0.00 C ATOM 0 H ALA A 41 -2.147 -2.982 -4.389 1.00 0.00 H new ATOM 0 HA ALA A 41 0.351 -3.001 -5.639 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.707 -1.407 -7.214 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -1.783 -2.771 -6.824 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.049 -1.182 -6.067 1.00 0.00 H new ATOM 400 N TYR A 42 -0.287 -0.206 -4.002 1.00 0.00 N ATOM 401 CA TYR A 42 0.334 0.994 -3.445 1.00 0.00 C ATOM 402 C TYR A 42 1.440 0.625 -2.452 1.00 0.00 C ATOM 403 O TYR A 42 2.475 1.292 -2.389 1.00 0.00 O ATOM 404 CB TYR A 42 -0.725 1.868 -2.766 1.00 0.00 C ATOM 405 CG TYR A 42 -0.198 3.194 -2.261 1.00 0.00 C ATOM 406 CD1 TYR A 42 0.659 3.261 -1.171 1.00 0.00 C ATOM 407 CD2 TYR A 42 -0.556 4.379 -2.885 1.00 0.00 C ATOM 408 CE1 TYR A 42 1.143 4.472 -0.719 1.00 0.00 C ATOM 409 CE2 TYR A 42 -0.077 5.594 -2.440 1.00 0.00 C ATOM 410 CZ TYR A 42 0.773 5.636 -1.357 1.00 0.00 C ATOM 411 OH TYR A 42 1.254 6.846 -0.911 1.00 0.00 O ATOM 0 H TYR A 42 -1.268 -0.326 -3.751 1.00 0.00 H new ATOM 0 HA TYR A 42 0.786 1.558 -4.261 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -1.534 2.055 -3.472 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -1.154 1.317 -1.929 1.00 0.00 H new ATOM 0 HD1 TYR A 42 0.952 2.351 -0.669 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -1.222 4.351 -3.735 1.00 0.00 H new ATOM 0 HE1 TYR A 42 1.809 4.507 0.131 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -0.367 6.507 -2.938 1.00 0.00 H new ATOM 0 HH TYR A 42 2.201 6.755 -0.676 1.00 0.00 H new ATOM 421 N ARG A 43 1.214 -0.445 -1.686 1.00 0.00 N ATOM 422 CA ARG A 43 2.186 -0.914 -0.697 1.00 0.00 C ATOM 423 C ARG A 43 3.483 -1.396 -1.358 1.00 0.00 C ATOM 424 O ARG A 43 4.536 -1.424 -0.719 1.00 0.00 O ATOM 425 CB ARG A 43 1.587 -2.045 0.145 1.00 0.00 C ATOM 426 CG ARG A 43 0.314 -1.651 0.878 1.00 0.00 C ATOM 427 CD ARG A 43 -0.211 -2.778 1.754 1.00 0.00 C ATOM 428 NE ARG A 43 0.696 -3.092 2.859 1.00 0.00 N ATOM 429 CZ ARG A 43 0.445 -4.011 3.795 1.00 0.00 C ATOM 430 NH1 ARG A 43 -0.689 -4.707 3.772 1.00 0.00 N ATOM 431 NH2 ARG A 43 1.331 -4.233 4.760 1.00 0.00 N ATOM 0 H ARG A 43 0.362 -1.005 -1.733 1.00 0.00 H new ATOM 0 HA ARG A 43 2.428 -0.068 -0.053 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.375 -2.895 -0.503 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.328 -2.376 0.873 1.00 0.00 H new ATOM 0 HG2 ARG A 43 0.507 -0.773 1.494 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.450 -1.370 0.153 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.186 -2.500 2.155 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.360 -3.669 1.145 1.00 0.00 H new ATOM 0 HE ARG A 43 1.574 -2.577 2.918 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.375 -4.541 3.035 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.872 -5.407 4.491 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.201 -3.702 4.785 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.141 -4.935 5.476 1.00 0.00 H new ATOM 445 N ARG A 44 3.396 -1.784 -2.635 1.00 0.00 N ATOM 446 CA ARG A 44 4.557 -2.278 -3.381 1.00 0.00 C ATOM 447 C ARG A 44 5.685 -1.245 -3.448 1.00 0.00 C ATOM 448 O ARG A 44 6.861 -1.608 -3.399 1.00 0.00 O ATOM 449 CB ARG A 44 4.149 -2.677 -4.803 1.00 0.00 C ATOM 450 CG ARG A 44 3.050 -3.726 -4.855 1.00 0.00 C ATOM 451 CD ARG A 44 2.685 -4.083 -6.288 1.00 0.00 C ATOM 452 NE ARG A 44 1.548 -5.004 -6.355 1.00 0.00 N ATOM 453 CZ ARG A 44 1.568 -6.265 -5.907 1.00 0.00 C ATOM 454 NH1 ARG A 44 2.684 -6.793 -5.409 1.00 0.00 N ATOM 455 NH2 ARG A 44 0.466 -7.005 -5.973 1.00 0.00 N ATOM 0 H ARG A 44 2.530 -1.765 -3.174 1.00 0.00 H new ATOM 0 HA ARG A 44 4.930 -3.150 -2.844 1.00 0.00 H new ATOM 0 HB2 ARG A 44 3.815 -1.788 -5.338 1.00 0.00 H new ATOM 0 HB3 ARG A 44 5.025 -3.056 -5.329 1.00 0.00 H new ATOM 0 HG2 ARG A 44 3.376 -4.622 -4.328 1.00 0.00 H new ATOM 0 HG3 ARG A 44 2.167 -3.355 -4.336 1.00 0.00 H new ATOM 0 HD2 ARG A 44 2.446 -3.173 -6.838 1.00 0.00 H new ATOM 0 HD3 ARG A 44 3.547 -4.535 -6.779 1.00 0.00 H new ATOM 0 HE ARG A 44 0.682 -4.661 -6.771 1.00 0.00 H new ATOM 0 HH11 ARG A 44 3.537 -6.235 -5.366 1.00 0.00 H new ATOM 0 HH12 ARG A 44 2.686 -7.755 -5.071 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -0.390 -6.611 -6.364 1.00 0.00 H new ATOM 0 HH22 ARG A 44 0.476 -7.967 -5.633 1.00 0.00 H new ATOM 469 N PHE A 45 5.328 0.037 -3.569 1.00 0.00 N ATOM 470 CA PHE A 45 6.331 1.101 -3.654 1.00 0.00 C ATOM 471 C PHE A 45 6.278 2.062 -2.455 1.00 0.00 C ATOM 472 O PHE A 45 6.914 3.118 -2.477 1.00 0.00 O ATOM 473 CB PHE A 45 6.204 1.871 -4.981 1.00 0.00 C ATOM 474 CG PHE A 45 4.864 2.518 -5.226 1.00 0.00 C ATOM 475 CD1 PHE A 45 3.720 1.752 -5.392 1.00 0.00 C ATOM 476 CD2 PHE A 45 4.755 3.897 -5.301 1.00 0.00 C ATOM 477 CE1 PHE A 45 2.498 2.349 -5.626 1.00 0.00 C ATOM 478 CE2 PHE A 45 3.533 4.499 -5.534 1.00 0.00 C ATOM 479 CZ PHE A 45 2.404 3.724 -5.697 1.00 0.00 C ATOM 0 H PHE A 45 4.362 0.361 -3.610 1.00 0.00 H new ATOM 0 HA PHE A 45 7.307 0.616 -3.625 1.00 0.00 H new ATOM 0 HB2 PHE A 45 6.972 2.644 -5.008 1.00 0.00 H new ATOM 0 HB3 PHE A 45 6.413 1.185 -5.802 1.00 0.00 H new ATOM 0 HD1 PHE A 45 3.786 0.675 -5.338 1.00 0.00 H new ATOM 0 HD2 PHE A 45 5.636 4.509 -5.176 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.615 1.740 -5.754 1.00 0.00 H new ATOM 0 HE2 PHE A 45 3.462 5.575 -5.588 1.00 0.00 H new ATOM 0 HZ PHE A 45 1.448 4.192 -5.880 1.00 0.00 H new ATOM 489 N TYR A 46 5.548 1.681 -1.401 1.00 0.00 N ATOM 490 CA TYR A 46 5.448 2.497 -0.189 1.00 0.00 C ATOM 491 C TYR A 46 5.531 1.622 1.059 1.00 0.00 C ATOM 492 O TYR A 46 6.540 1.632 1.766 1.00 0.00 O ATOM 493 CB TYR A 46 4.151 3.313 -0.167 1.00 0.00 C ATOM 494 CG TYR A 46 4.254 4.654 -0.860 1.00 0.00 C ATOM 495 CD1 TYR A 46 4.389 4.741 -2.238 1.00 0.00 C ATOM 496 CD2 TYR A 46 4.220 5.834 -0.128 1.00 0.00 C ATOM 497 CE1 TYR A 46 4.487 5.968 -2.868 1.00 0.00 C ATOM 498 CE2 TYR A 46 4.316 7.063 -0.750 1.00 0.00 C ATOM 499 CZ TYR A 46 4.449 7.125 -2.120 1.00 0.00 C ATOM 500 OH TYR A 46 4.545 8.347 -2.745 1.00 0.00 O ATOM 0 H TYR A 46 5.017 0.811 -1.364 1.00 0.00 H new ATOM 0 HA TYR A 46 6.288 3.191 -0.194 1.00 0.00 H new ATOM 0 HB2 TYR A 46 3.360 2.731 -0.640 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.853 3.473 0.869 1.00 0.00 H new ATOM 0 HD1 TYR A 46 4.418 3.837 -2.828 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.117 5.789 0.946 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.593 6.019 -3.942 1.00 0.00 H new ATOM 0 HE2 TYR A 46 4.287 7.971 -0.166 1.00 0.00 H new ATOM 0 HH TYR A 46 4.500 9.061 -2.075 1.00 0.00 H new ATOM 510 N GLY A 47 4.464 0.865 1.319 1.00 0.00 N ATOM 511 CA GLY A 47 4.431 -0.010 2.478 1.00 0.00 C ATOM 512 C GLY A 47 3.173 0.167 3.311 1.00 0.00 C ATOM 513 O GLY A 47 2.343 -0.740 3.373 1.00 0.00 O ATOM 0 H GLY A 47 3.621 0.844 0.745 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.500 -1.046 2.148 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.304 0.185 3.100 1.00 0.00 H new ATOM 517 N PRO A 48 3.009 1.330 3.976 1.00 0.00 N ATOM 518 CA PRO A 48 1.843 1.614 4.821 1.00 0.00 C ATOM 519 C PRO A 48 0.570 1.870 4.007 1.00 0.00 C ATOM 520 O PRO A 48 0.130 3.013 3.869 1.00 0.00 O ATOM 521 CB PRO A 48 2.252 2.876 5.604 1.00 0.00 C ATOM 522 CG PRO A 48 3.700 3.092 5.305 1.00 0.00 C ATOM 523 CD PRO A 48 3.951 2.455 3.971 1.00 0.00 C ATOM 0 HA PRO A 48 1.598 0.766 5.461 1.00 0.00 H new ATOM 0 HB2 PRO A 48 1.657 3.736 5.297 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.090 2.742 6.673 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.938 4.155 5.280 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.328 2.643 6.075 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.756 3.144 3.149 1.00 0.00 H new ATOM 0 HD3 PRO A 48 4.983 2.120 3.869 1.00 0.00 H new ATOM 531 N VAL A 49 -0.019 0.789 3.482 1.00 0.00 N ATOM 532 CA VAL A 49 -1.249 0.865 2.686 1.00 0.00 C ATOM 533 C VAL A 49 -1.041 1.645 1.384 1.00 0.00 C ATOM 534 O VAL A 49 -0.934 0.996 0.324 1.00 0.00 O ATOM 535 CB VAL A 49 -2.409 1.498 3.490 1.00 0.00 C ATOM 536 CG1 VAL A 49 -3.686 1.531 2.662 1.00 0.00 C ATOM 537 CG2 VAL A 49 -2.632 0.747 4.796 1.00 0.00 C ATOM 538 OXT VAL A 49 -0.995 2.895 1.430 1.00 0.00 O ATOM 0 H VAL A 49 0.342 -0.158 3.596 1.00 0.00 H new ATOM 0 HA VAL A 49 -1.515 -0.162 2.434 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.134 2.525 3.730 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -4.488 1.980 3.248 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -3.520 2.122 1.761 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.965 0.515 2.384 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.452 1.209 5.346 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -2.879 -0.292 4.580 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -1.724 0.786 5.398 1.00 0.00 H new TER 548 VAL A 49