USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=11 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 H : A 24 CGU N : A 23 CYS C :(H bumps) USER MOD Set 1.1: A 26 ASN : amide:sc= -1.09 K(o=-1.2,f=-5.7!) USER MOD Set 1.2: A 46 TYR OH : rot 30:sc= -0.15 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+ 144:sc= -2.18! (180deg=-5!) USER MOD Single : A 21 CGUOE12 : rot 130:sc= -0.228 USER MOD Single : A 21 CGUOE22 : rot 180:sc= 0 USER MOD Single : A 24 CGUOE12 : rot 87:sc= 0.481 USER MOD Single : A 24 CGUOE22 : rot 180:sc= 0 USER MOD Single : A 35 HIS :FLIP no HD1:sc= -0.21 F(o=-1.9,f=-0.21) USER MOD Single : A 39 GLN :FLIP amide:sc= -0.127 F(o=-1.2,f=-0.13) USER MOD Single : A 42 TYR OH : rot 93:sc= 0.495 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 16 1.521 -9.963 -1.254 1.00 0.00 N ATOM 2 CA LEU A 16 1.670 -8.647 -1.867 1.00 0.00 C ATOM 3 C LEU A 16 2.403 -7.687 -0.932 1.00 0.00 C ATOM 4 O LEU A 16 3.438 -7.127 -1.298 1.00 0.00 O ATOM 5 CB LEU A 16 0.294 -8.077 -2.228 1.00 0.00 C ATOM 6 CG LEU A 16 0.302 -6.665 -2.818 1.00 0.00 C ATOM 7 CD1 LEU A 16 1.045 -6.640 -4.146 1.00 0.00 C ATOM 8 CD2 LEU A 16 -1.121 -6.153 -2.986 1.00 0.00 C ATOM 0 HA LEU A 16 2.263 -8.759 -2.775 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.182 -8.748 -2.943 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.326 -8.074 -1.331 1.00 0.00 H new ATOM 0 HG LEU A 16 0.826 -6.005 -2.126 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.038 -5.627 -4.548 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.075 -6.963 -3.993 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.555 -7.312 -4.850 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.099 -5.148 -3.407 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.669 -6.815 -3.657 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.616 -6.129 -2.015 1.00 0.00 H new HETATM 20 N CGU A 17 1.852 -7.501 0.273 1.00 0.00 N HETATM 21 CA CGU A 17 2.434 -6.607 1.277 1.00 0.00 C HETATM 22 C CGU A 17 2.255 -5.140 0.881 1.00 0.00 C HETATM 23 O CGU A 17 2.100 -4.818 -0.298 1.00 0.00 O HETATM 24 CB CGU A 17 3.921 -6.922 1.495 1.00 0.00 C HETATM 25 CG CGU A 17 4.104 -7.692 2.808 1.00 0.00 C HETATM 26 CD1 CGU A 17 5.590 -7.979 3.036 1.00 0.00 C HETATM 27 CD2 CGU A 17 3.326 -9.011 2.752 1.00 0.00 C HETATM 28 OE11 CGU A 17 6.242 -8.406 2.058 1.00 0.00 O HETATM 29 OE12 CGU A 17 6.040 -7.764 4.182 1.00 0.00 O HETATM 30 OE21 CGU A 17 3.424 -9.684 1.703 1.00 0.00 O HETATM 31 OE22 CGU A 17 2.651 -9.314 3.760 1.00 0.00 O HETATM 0 HE22 CGU A 17 2.200 -10.170 3.606 1.00 0.00 H new HETATM 0 HE12 CGU A 17 6.913 -8.199 4.277 1.00 0.00 H new HETATM 0 HG CGU A 17 3.723 -7.088 3.631 1.00 0.00 H new HETATM 0 HB3 CGU A 17 4.303 -7.511 0.661 1.00 0.00 H new HETATM 0 HB2 CGU A 17 4.497 -5.997 1.522 1.00 0.00 H new HETATM 0 HA CGU A 17 1.903 -6.775 2.214 1.00 0.00 H new ATOM 37 N PRO A 18 2.262 -4.228 1.872 1.00 0.00 N ATOM 38 CA PRO A 18 2.090 -2.795 1.632 1.00 0.00 C ATOM 39 C PRO A 18 3.390 -2.095 1.235 1.00 0.00 C ATOM 40 O PRO A 18 4.388 -2.162 1.956 1.00 0.00 O ATOM 41 CB PRO A 18 1.591 -2.287 2.982 1.00 0.00 C ATOM 42 CG PRO A 18 2.228 -3.190 3.986 1.00 0.00 C ATOM 43 CD PRO A 18 2.422 -4.526 3.310 1.00 0.00 C ATOM 0 HA PRO A 18 1.414 -2.596 0.800 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.878 -1.248 3.145 1.00 0.00 H new ATOM 0 HB3 PRO A 18 0.504 -2.330 3.044 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.183 -2.784 4.321 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.598 -3.292 4.869 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.407 -4.942 3.524 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.687 -5.256 3.650 1.00 0.00 H new ATOM 51 N LYS A 19 3.362 -1.414 0.089 1.00 0.00 N ATOM 52 CA LYS A 19 4.530 -0.685 -0.405 1.00 0.00 C ATOM 53 C LYS A 19 4.122 0.638 -1.064 1.00 0.00 C ATOM 54 O LYS A 19 4.836 1.156 -1.928 1.00 0.00 O ATOM 55 CB LYS A 19 5.339 -1.539 -1.396 1.00 0.00 C ATOM 56 CG LYS A 19 4.606 -1.874 -2.693 1.00 0.00 C ATOM 57 CD LYS A 19 3.570 -2.981 -2.519 1.00 0.00 C ATOM 58 CE LYS A 19 4.213 -4.359 -2.402 1.00 0.00 C ATOM 59 NZ LYS A 19 4.934 -4.554 -1.112 1.00 0.00 N ATOM 0 H LYS A 19 2.542 -1.352 -0.515 1.00 0.00 H new ATOM 0 HA LYS A 19 5.160 -0.462 0.456 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.261 -1.012 -1.641 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.625 -2.469 -0.905 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.113 -0.977 -3.068 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.332 -2.178 -3.447 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.975 -2.783 -1.627 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.886 -2.972 -3.367 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.443 -5.124 -2.501 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.911 -4.500 -3.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.820 -5.538 -0.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.945 -4.347 -1.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.541 -3.912 -0.394 1.00 0.00 H new ATOM 73 N ARG A 20 2.978 1.190 -0.647 1.00 0.00 N ATOM 74 CA ARG A 20 2.489 2.454 -1.194 1.00 0.00 C ATOM 75 C ARG A 20 3.117 3.649 -0.473 1.00 0.00 C ATOM 76 O ARG A 20 2.412 4.518 0.048 1.00 0.00 O ATOM 77 CB ARG A 20 0.958 2.519 -1.115 1.00 0.00 C ATOM 78 CG ARG A 20 0.251 1.889 -2.308 1.00 0.00 C ATOM 79 CD ARG A 20 0.526 0.396 -2.420 1.00 0.00 C ATOM 80 NE ARG A 20 -0.044 -0.359 -1.305 1.00 0.00 N ATOM 81 CZ ARG A 20 -0.030 -1.691 -1.220 1.00 0.00 C ATOM 82 NH1 ARG A 20 0.516 -2.425 -2.187 1.00 0.00 N ATOM 83 NH2 ARG A 20 -0.568 -2.292 -0.166 1.00 0.00 N ATOM 0 H ARG A 20 2.376 0.780 0.067 1.00 0.00 H new ATOM 0 HA ARG A 20 2.784 2.503 -2.242 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.629 2.018 -0.204 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.652 3.562 -1.033 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.823 2.053 -2.219 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.574 2.385 -3.223 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.114 0.022 -3.357 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.603 0.229 -2.456 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.479 0.164 -0.545 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.928 -1.970 -3.002 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.522 -3.442 -2.113 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.991 -1.736 0.577 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.558 -3.310 -0.099 1.00 0.00 H new HETATM 97 N CGU A 21 4.450 3.692 -0.461 1.00 0.00 N HETATM 98 CA CGU A 21 5.180 4.785 0.177 1.00 0.00 C HETATM 99 C CGU A 21 5.101 6.036 -0.690 1.00 0.00 C HETATM 100 O CGU A 21 4.796 7.125 -0.200 1.00 0.00 O HETATM 101 CB CGU A 21 6.648 4.393 0.406 1.00 0.00 C HETATM 102 CG CGU A 21 6.798 3.637 1.735 1.00 0.00 C HETATM 103 CD1 CGU A 21 5.942 2.365 1.714 1.00 0.00 C HETATM 104 CD2 CGU A 21 6.376 4.541 2.900 1.00 0.00 C HETATM 105 OE11 CGU A 21 4.737 2.483 2.027 1.00 0.00 O HETATM 106 OE12 CGU A 21 6.513 1.304 1.384 1.00 0.00 O HETATM 107 OE21 CGU A 21 5.157 4.593 3.170 1.00 0.00 O HETATM 108 OE22 CGU A 21 7.286 5.161 3.493 1.00 0.00 O HETATM 0 HE22 CGU A 21 6.898 5.704 4.211 1.00 0.00 H new HETATM 0 HE12 CGU A 21 6.319 0.608 2.046 1.00 0.00 H new HETATM 0 HG CGU A 21 7.842 3.354 1.869 1.00 0.00 H new HETATM 0 HB3 CGU A 21 6.997 3.769 -0.417 1.00 0.00 H new HETATM 0 HB2 CGU A 21 7.273 5.286 0.416 1.00 0.00 H new HETATM 0 HA CGU A 21 4.724 4.991 1.145 1.00 0.00 H new ATOM 114 N VAL A 22 5.357 5.861 -1.987 1.00 0.00 N ATOM 115 CA VAL A 22 5.296 6.962 -2.943 1.00 0.00 C ATOM 116 C VAL A 22 3.846 7.248 -3.334 1.00 0.00 C ATOM 117 O VAL A 22 3.483 8.393 -3.604 1.00 0.00 O ATOM 118 CB VAL A 22 6.108 6.651 -4.218 1.00 0.00 C ATOM 119 CG1 VAL A 22 6.134 7.855 -5.149 1.00 0.00 C ATOM 120 CG2 VAL A 22 7.522 6.212 -3.862 1.00 0.00 C ATOM 0 H VAL A 22 5.609 4.963 -2.399 1.00 0.00 H new ATOM 0 HA VAL A 22 5.729 7.837 -2.457 1.00 0.00 H new ATOM 0 HB VAL A 22 5.619 5.829 -4.741 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.712 7.613 -6.041 1.00 0.00 H new ATOM 0 HG12 VAL A 22 5.115 8.115 -5.436 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.594 8.701 -4.637 1.00 0.00 H new ATOM 0 HG21 VAL A 22 8.077 5.998 -4.775 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.023 7.009 -3.311 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.480 5.315 -3.244 1.00 0.00 H new ATOM 130 N CYS A 23 3.025 6.192 -3.357 1.00 0.00 N ATOM 131 CA CYS A 23 1.610 6.312 -3.706 1.00 0.00 C ATOM 132 C CYS A 23 0.929 7.410 -2.888 1.00 0.00 C ATOM 133 O CYS A 23 0.209 8.240 -3.438 1.00 0.00 O ATOM 134 CB CYS A 23 0.901 4.971 -3.486 1.00 0.00 C ATOM 135 SG CYS A 23 -0.896 5.007 -3.785 1.00 0.00 S ATOM 0 H CYS A 23 3.321 5.241 -3.136 1.00 0.00 H new ATOM 0 HA CYS A 23 1.541 6.586 -4.759 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.351 4.225 -4.142 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.079 4.644 -2.462 1.00 0.00 H new HETATM 140 N CGU A 24 1.170 7.409 -1.574 1.00 0.00 N HETATM 141 CA CGU A 24 0.585 8.407 -0.673 1.00 0.00 C HETATM 142 C CGU A 24 0.796 9.835 -1.189 1.00 0.00 C HETATM 143 O CGU A 24 -0.082 10.687 -1.042 1.00 0.00 O HETATM 144 CB CGU A 24 1.189 8.270 0.731 1.00 0.00 C HETATM 145 CG CGU A 24 0.111 7.822 1.725 1.00 0.00 C HETATM 146 CD1 CGU A 24 -1.001 8.872 1.801 1.00 0.00 C HETATM 147 CD2 CGU A 24 0.735 7.629 3.110 1.00 0.00 C HETATM 148 OE11 CGU A 24 -2.169 8.451 1.946 1.00 0.00 O HETATM 149 OE12 CGU A 24 -0.658 10.072 1.715 1.00 0.00 O HETATM 150 OE21 CGU A 24 1.520 8.517 3.508 1.00 0.00 O HETATM 151 OE22 CGU A 24 0.414 6.597 3.738 1.00 0.00 O HETATM 0 HE22 CGU A 24 0.876 6.583 4.602 1.00 0.00 H new HETATM 0 HE12 CGU A 24 -0.614 10.333 0.771 1.00 0.00 H new HETATM 0 HN2 CGU A 24 1.101 6.416 -1.349 1.00 0.00 H new HETATM 0 HG CGU A 24 -0.315 6.878 1.386 1.00 0.00 H new HETATM 0 HB3 CGU A 24 2.004 7.547 0.716 1.00 0.00 H new HETATM 0 HB2 CGU A 24 1.614 9.223 1.048 1.00 0.00 H new HETATM 0 HA CGU A 24 -0.488 8.221 -0.631 1.00 0.00 H new ATOM 157 N LEU A 25 1.962 10.090 -1.792 1.00 0.00 N ATOM 158 CA LEU A 25 2.282 11.416 -2.327 1.00 0.00 C ATOM 159 C LEU A 25 1.337 11.805 -3.464 1.00 0.00 C ATOM 160 O LEU A 25 0.915 12.959 -3.553 1.00 0.00 O ATOM 161 CB LEU A 25 3.737 11.477 -2.812 1.00 0.00 C ATOM 162 CG LEU A 25 4.804 11.489 -1.710 1.00 0.00 C ATOM 163 CD1 LEU A 25 4.600 12.677 -0.781 1.00 0.00 C ATOM 164 CD2 LEU A 25 4.791 10.186 -0.925 1.00 0.00 C ATOM 0 H LEU A 25 2.698 9.396 -1.921 1.00 0.00 H new ATOM 0 HA LEU A 25 2.152 12.131 -1.514 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.921 10.621 -3.461 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.860 12.372 -3.422 1.00 0.00 H new ATOM 0 HG LEU A 25 5.780 11.586 -2.185 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.366 12.669 -0.006 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.672 13.602 -1.352 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.615 12.612 -0.318 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.557 10.220 -0.150 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.813 10.049 -0.463 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.994 9.353 -1.599 1.00 0.00 H new ATOM 176 N ASN A 26 1.004 10.841 -4.327 1.00 0.00 N ATOM 177 CA ASN A 26 0.102 11.091 -5.451 1.00 0.00 C ATOM 178 C ASN A 26 -1.296 10.530 -5.164 1.00 0.00 C ATOM 179 O ASN A 26 -1.524 9.324 -5.267 1.00 0.00 O ATOM 180 CB ASN A 26 0.669 10.495 -6.749 1.00 0.00 C ATOM 181 CG ASN A 26 0.980 9.010 -6.643 1.00 0.00 C ATOM 182 OD1 ASN A 26 1.834 8.598 -5.859 1.00 0.00 O ATOM 183 ND2 ASN A 26 0.288 8.198 -7.436 1.00 0.00 N ATOM 0 H ASN A 26 1.346 9.882 -4.268 1.00 0.00 H new ATOM 0 HA ASN A 26 0.016 12.170 -5.580 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -0.047 10.653 -7.556 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.578 11.031 -7.020 1.00 0.00 H new ATOM 0 HD21 ASN A 26 0.457 7.192 -7.408 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.412 8.581 -8.072 1.00 0.00 H new ATOM 190 N PRO A 27 -2.252 11.409 -4.789 1.00 0.00 N ATOM 191 CA PRO A 27 -3.637 11.013 -4.470 1.00 0.00 C ATOM 192 C PRO A 27 -4.317 10.189 -5.570 1.00 0.00 C ATOM 193 O PRO A 27 -5.289 9.481 -5.299 1.00 0.00 O ATOM 194 CB PRO A 27 -4.356 12.352 -4.293 1.00 0.00 C ATOM 195 CG PRO A 27 -3.285 13.304 -3.896 1.00 0.00 C ATOM 196 CD PRO A 27 -2.054 12.863 -4.634 1.00 0.00 C ATOM 0 HA PRO A 27 -3.664 10.364 -3.595 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.843 12.666 -5.217 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -5.132 12.287 -3.530 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -3.554 14.327 -4.159 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -3.123 13.284 -2.818 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -1.964 13.362 -5.599 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.147 13.088 -4.073 1.00 0.00 H new ATOM 204 N ASP A 28 -3.809 10.284 -6.803 1.00 0.00 N ATOM 205 CA ASP A 28 -4.376 9.543 -7.935 1.00 0.00 C ATOM 206 C ASP A 28 -4.559 8.062 -7.593 1.00 0.00 C ATOM 207 O ASP A 28 -5.620 7.488 -7.840 1.00 0.00 O ATOM 208 CB ASP A 28 -3.479 9.685 -9.173 1.00 0.00 C ATOM 209 CG ASP A 28 -3.371 11.116 -9.684 1.00 0.00 C ATOM 210 OD1 ASP A 28 -4.025 12.017 -9.111 1.00 0.00 O ATOM 211 OD2 ASP A 28 -2.631 11.335 -10.665 1.00 0.00 O ATOM 0 H ASP A 28 -3.007 10.866 -7.043 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.356 9.969 -8.152 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -2.481 9.317 -8.933 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -3.870 9.052 -9.970 1.00 0.00 H new ATOM 216 N CYS A 29 -3.518 7.454 -7.019 1.00 0.00 N ATOM 217 CA CYS A 29 -3.562 6.043 -6.636 1.00 0.00 C ATOM 218 C CYS A 29 -4.327 5.841 -5.324 1.00 0.00 C ATOM 219 O CYS A 29 -4.935 4.791 -5.113 1.00 0.00 O ATOM 220 CB CYS A 29 -2.145 5.483 -6.507 1.00 0.00 C ATOM 221 SG CYS A 29 -1.109 6.350 -5.287 1.00 0.00 S ATOM 0 H CYS A 29 -2.634 7.918 -6.810 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.091 5.503 -7.421 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.206 4.430 -6.232 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.657 5.531 -7.481 1.00 0.00 H new ATOM 226 N ASP A 30 -4.298 6.853 -4.449 1.00 0.00 N ATOM 227 CA ASP A 30 -4.998 6.783 -3.162 1.00 0.00 C ATOM 228 C ASP A 30 -6.499 6.544 -3.351 1.00 0.00 C ATOM 229 O ASP A 30 -7.164 6.035 -2.447 1.00 0.00 O ATOM 230 CB ASP A 30 -4.778 8.069 -2.355 1.00 0.00 C ATOM 231 CG ASP A 30 -3.336 8.252 -1.917 1.00 0.00 C ATOM 232 OD1 ASP A 30 -2.461 8.392 -2.793 1.00 0.00 O ATOM 233 OD2 ASP A 30 -3.084 8.256 -0.695 1.00 0.00 O ATOM 0 H ASP A 30 -3.798 7.728 -4.608 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.582 5.938 -2.613 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.081 8.926 -2.957 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.421 8.054 -1.475 1.00 0.00 H new ATOM 238 N GLU A 31 -7.024 6.915 -4.527 1.00 0.00 N ATOM 239 CA GLU A 31 -8.444 6.742 -4.842 1.00 0.00 C ATOM 240 C GLU A 31 -8.937 5.334 -4.490 1.00 0.00 C ATOM 241 O GLU A 31 -10.073 5.167 -4.045 1.00 0.00 O ATOM 242 CB GLU A 31 -8.691 7.023 -6.327 1.00 0.00 C ATOM 243 CG GLU A 31 -10.152 6.893 -6.743 1.00 0.00 C ATOM 244 CD GLU A 31 -10.386 7.156 -8.224 1.00 0.00 C ATOM 245 OE1 GLU A 31 -9.409 7.450 -8.949 1.00 0.00 O ATOM 246 OE2 GLU A 31 -11.553 7.067 -8.660 1.00 0.00 O ATOM 0 H GLU A 31 -6.480 7.339 -5.278 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.005 7.454 -4.236 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.345 8.030 -6.559 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -8.091 6.335 -6.922 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.503 5.890 -6.500 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.752 7.591 -6.159 1.00 0.00 H new ATOM 253 N LEU A 32 -8.080 4.328 -4.687 1.00 0.00 N ATOM 254 CA LEU A 32 -8.440 2.942 -4.381 1.00 0.00 C ATOM 255 C LEU A 32 -8.842 2.788 -2.914 1.00 0.00 C ATOM 256 O LEU A 32 -9.877 2.200 -2.609 1.00 0.00 O ATOM 257 CB LEU A 32 -7.286 1.987 -4.711 1.00 0.00 C ATOM 258 CG LEU A 32 -7.111 1.647 -6.197 1.00 0.00 C ATOM 259 CD1 LEU A 32 -6.747 2.885 -7.004 1.00 0.00 C ATOM 260 CD2 LEU A 32 -6.057 0.564 -6.371 1.00 0.00 C ATOM 0 H LEU A 32 -7.136 4.447 -5.055 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.296 2.682 -5.004 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -6.358 2.427 -4.346 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -7.437 1.059 -4.160 1.00 0.00 H new ATOM 0 HG LEU A 32 -8.062 1.271 -6.574 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.629 2.614 -8.053 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -7.539 3.628 -6.908 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.812 3.301 -6.630 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.944 0.333 -7.430 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -5.105 0.915 -5.972 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -6.366 -0.334 -5.835 1.00 0.00 H new ATOM 272 N ALA A 33 -8.021 3.326 -2.010 1.00 0.00 N ATOM 273 CA ALA A 33 -8.296 3.252 -0.573 1.00 0.00 C ATOM 274 C ALA A 33 -9.684 3.802 -0.222 1.00 0.00 C ATOM 275 O ALA A 33 -10.265 3.423 0.797 1.00 0.00 O ATOM 276 CB ALA A 33 -7.223 4.000 0.205 1.00 0.00 C ATOM 0 H ALA A 33 -7.160 3.818 -2.247 1.00 0.00 H new ATOM 0 HA ALA A 33 -8.282 2.199 -0.291 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -7.438 3.938 1.272 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -6.250 3.553 0.004 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -7.212 5.045 -0.103 1.00 0.00 H new ATOM 282 N ASP A 34 -10.208 4.700 -1.063 1.00 0.00 N ATOM 283 CA ASP A 34 -11.523 5.302 -0.832 1.00 0.00 C ATOM 284 C ASP A 34 -12.658 4.284 -0.979 1.00 0.00 C ATOM 285 O ASP A 34 -13.647 4.352 -0.248 1.00 0.00 O ATOM 286 CB ASP A 34 -11.758 6.473 -1.795 1.00 0.00 C ATOM 287 CG ASP A 34 -10.781 7.617 -1.586 1.00 0.00 C ATOM 288 OD1 ASP A 34 -9.566 7.410 -1.788 1.00 0.00 O ATOM 289 OD2 ASP A 34 -11.233 8.722 -1.219 1.00 0.00 O ATOM 0 H ASP A 34 -9.741 5.025 -1.909 1.00 0.00 H new ATOM 0 HA ASP A 34 -11.527 5.666 0.195 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -11.676 6.115 -2.821 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -12.775 6.843 -1.667 1.00 0.00 H new ATOM 294 N HIS A 35 -12.525 3.348 -1.927 1.00 0.00 N ATOM 295 CA HIS A 35 -13.567 2.340 -2.147 1.00 0.00 C ATOM 296 C HIS A 35 -13.035 1.043 -2.774 1.00 0.00 C ATOM 297 O HIS A 35 -13.434 -0.048 -2.363 1.00 0.00 O ATOM 298 CB HIS A 35 -14.713 2.912 -3.002 1.00 0.00 C ATOM 299 CG HIS A 35 -14.293 3.590 -4.280 1.00 0.00 C ATOM 300 ND1 HIS A 35 -13.079 4.003 -4.727 1.00 0.00 N flip ATOM 301 CD2 HIS A 35 -15.194 3.942 -5.265 1.00 0.00 C flip ATOM 302 CE1 HIS A 35 -13.272 4.586 -5.954 1.00 0.00 C flip ATOM 303 NE2 HIS A 35 -14.554 4.535 -6.257 1.00 0.00 N flip ATOM 0 H HIS A 35 -11.718 3.268 -2.546 1.00 0.00 H new ATOM 0 HA HIS A 35 -13.947 2.080 -1.159 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -15.398 2.101 -3.250 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -15.271 3.627 -2.398 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -16.258 3.761 -5.230 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.498 5.017 -6.572 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -14.980 4.893 -7.112 1.00 0.00 H new ATOM 312 N ILE A 36 -12.149 1.155 -3.767 1.00 0.00 N ATOM 313 CA ILE A 36 -11.593 -0.023 -4.434 1.00 0.00 C ATOM 314 C ILE A 36 -10.172 -0.323 -3.947 1.00 0.00 C ATOM 315 O ILE A 36 -9.223 -0.347 -4.734 1.00 0.00 O ATOM 316 CB ILE A 36 -11.595 0.144 -5.973 1.00 0.00 C ATOM 317 CG1 ILE A 36 -10.809 1.393 -6.390 1.00 0.00 C ATOM 318 CG2 ILE A 36 -13.024 0.211 -6.495 1.00 0.00 C ATOM 319 CD1 ILE A 36 -10.731 1.592 -7.888 1.00 0.00 C ATOM 0 H ILE A 36 -11.803 2.045 -4.125 1.00 0.00 H new ATOM 0 HA ILE A 36 -12.235 -0.865 -4.175 1.00 0.00 H new ATOM 0 HB ILE A 36 -11.104 -0.724 -6.412 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -11.273 2.270 -5.940 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -9.798 1.326 -5.988 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -13.010 0.328 -7.579 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -13.549 -0.708 -6.236 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -13.537 1.061 -6.044 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -10.160 2.495 -8.106 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -10.239 0.733 -8.344 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -11.737 1.692 -8.295 1.00 0.00 H new ATOM 331 N GLY A 37 -10.037 -0.551 -2.639 1.00 0.00 N ATOM 332 CA GLY A 37 -8.736 -0.842 -2.058 1.00 0.00 C ATOM 333 C GLY A 37 -8.238 -2.233 -2.401 1.00 0.00 C ATOM 334 O GLY A 37 -8.309 -3.144 -1.575 1.00 0.00 O ATOM 0 H GLY A 37 -10.808 -0.539 -1.972 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.013 -0.105 -2.409 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.796 -0.739 -0.975 1.00 0.00 H new ATOM 338 N PHE A 38 -7.733 -2.394 -3.623 1.00 0.00 N ATOM 339 CA PHE A 38 -7.220 -3.681 -4.082 1.00 0.00 C ATOM 340 C PHE A 38 -5.713 -3.793 -3.851 1.00 0.00 C ATOM 341 O PHE A 38 -5.195 -4.893 -3.648 1.00 0.00 O ATOM 342 CB PHE A 38 -7.521 -3.882 -5.571 1.00 0.00 C ATOM 343 CG PHE A 38 -8.964 -3.676 -5.942 1.00 0.00 C ATOM 344 CD1 PHE A 38 -9.980 -4.236 -5.184 1.00 0.00 C ATOM 345 CD2 PHE A 38 -9.299 -2.931 -7.060 1.00 0.00 C ATOM 346 CE1 PHE A 38 -11.304 -4.052 -5.533 1.00 0.00 C ATOM 347 CE2 PHE A 38 -10.621 -2.744 -7.414 1.00 0.00 C ATOM 348 CZ PHE A 38 -11.625 -3.305 -6.649 1.00 0.00 C ATOM 0 H PHE A 38 -7.669 -1.646 -4.314 1.00 0.00 H new ATOM 0 HA PHE A 38 -7.721 -4.456 -3.503 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.907 -3.193 -6.151 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -7.225 -4.891 -5.857 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -9.734 -4.823 -4.311 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.518 -2.491 -7.662 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -12.087 -4.492 -4.933 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -10.869 -2.160 -8.288 1.00 0.00 H new ATOM 0 HZ PHE A 38 -12.659 -3.160 -6.923 1.00 0.00 H new ATOM 358 N GLN A 39 -5.013 -2.652 -3.900 1.00 0.00 N ATOM 359 CA GLN A 39 -3.560 -2.619 -3.710 1.00 0.00 C ATOM 360 C GLN A 39 -2.840 -3.327 -4.866 1.00 0.00 C ATOM 361 O GLN A 39 -1.704 -3.782 -4.715 1.00 0.00 O ATOM 362 CB GLN A 39 -3.178 -3.266 -2.371 1.00 0.00 C ATOM 363 CG GLN A 39 -3.824 -2.598 -1.163 1.00 0.00 C ATOM 364 CD GLN A 39 -3.532 -3.299 0.163 1.00 0.00 C ATOM 365 OE1 GLN A 39 -2.808 -4.419 0.129 1.00 0.00 O flip ATOM 366 NE2 GLN A 39 -3.963 -2.833 1.217 1.00 0.00 N flip ATOM 0 H GLN A 39 -5.433 -1.738 -4.070 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.245 -1.576 -3.698 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -3.465 -4.317 -2.390 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.094 -3.233 -2.257 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -3.476 -1.567 -1.102 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -4.903 -2.562 -1.314 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -4.514 -1.974 1.208 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.770 -3.305 2.100 1.00 0.00 H new ATOM 375 N GLU A 40 -3.511 -3.416 -6.019 1.00 0.00 N ATOM 376 CA GLU A 40 -2.945 -4.069 -7.198 1.00 0.00 C ATOM 377 C GLU A 40 -2.539 -3.052 -8.267 1.00 0.00 C ATOM 378 O GLU A 40 -1.597 -3.285 -9.020 1.00 0.00 O ATOM 379 CB GLU A 40 -3.951 -5.066 -7.785 1.00 0.00 C ATOM 380 CG GLU A 40 -5.252 -4.426 -8.254 1.00 0.00 C ATOM 381 CD GLU A 40 -6.215 -5.430 -8.860 1.00 0.00 C ATOM 382 OE1 GLU A 40 -5.857 -6.058 -9.879 1.00 0.00 O ATOM 383 OE2 GLU A 40 -7.328 -5.588 -8.315 1.00 0.00 O ATOM 0 H GLU A 40 -4.450 -3.042 -6.158 1.00 0.00 H new ATOM 0 HA GLU A 40 -2.048 -4.601 -6.881 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -3.488 -5.582 -8.626 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.179 -5.822 -7.034 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.733 -3.931 -7.410 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.027 -3.654 -8.990 1.00 0.00 H new ATOM 390 N ALA A 41 -3.257 -1.930 -8.336 1.00 0.00 N ATOM 391 CA ALA A 41 -2.968 -0.888 -9.321 1.00 0.00 C ATOM 392 C ALA A 41 -1.521 -0.400 -9.227 1.00 0.00 C ATOM 393 O ALA A 41 -0.883 -0.149 -10.248 1.00 0.00 O ATOM 394 CB ALA A 41 -3.930 0.279 -9.149 1.00 0.00 C ATOM 0 H ALA A 41 -4.043 -1.720 -7.721 1.00 0.00 H new ATOM 0 HA ALA A 41 -3.104 -1.324 -10.311 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.705 1.048 -9.888 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -4.953 -0.069 -9.288 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.822 0.695 -8.147 1.00 0.00 H new ATOM 400 N TYR A 42 -1.020 -0.256 -7.996 1.00 0.00 N ATOM 401 CA TYR A 42 0.346 0.219 -7.742 1.00 0.00 C ATOM 402 C TYR A 42 1.367 -0.341 -8.741 1.00 0.00 C ATOM 403 O TYR A 42 2.062 0.425 -9.408 1.00 0.00 O ATOM 404 CB TYR A 42 0.759 -0.133 -6.306 1.00 0.00 C ATOM 405 CG TYR A 42 2.165 0.298 -5.935 1.00 0.00 C ATOM 406 CD1 TYR A 42 3.276 -0.380 -6.424 1.00 0.00 C ATOM 407 CD2 TYR A 42 2.378 1.385 -5.097 1.00 0.00 C ATOM 408 CE1 TYR A 42 4.556 0.011 -6.086 1.00 0.00 C ATOM 409 CE2 TYR A 42 3.656 1.784 -4.756 1.00 0.00 C ATOM 410 CZ TYR A 42 4.741 1.093 -5.251 1.00 0.00 C ATOM 411 OH TYR A 42 6.015 1.486 -4.911 1.00 0.00 O ATOM 0 H TYR A 42 -1.548 -0.465 -7.148 1.00 0.00 H new ATOM 0 HA TYR A 42 0.341 1.301 -7.873 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.056 0.331 -5.615 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.675 -1.211 -6.171 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.135 -1.227 -7.079 1.00 0.00 H new ATOM 0 HD2 TYR A 42 1.530 1.927 -4.705 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.408 -0.528 -6.473 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.804 2.633 -4.105 1.00 0.00 H new ATOM 0 HH TYR A 42 6.324 2.173 -5.538 1.00 0.00 H new ATOM 421 N ARG A 43 1.467 -1.670 -8.826 1.00 0.00 N ATOM 422 CA ARG A 43 2.427 -2.318 -9.731 1.00 0.00 C ATOM 423 C ARG A 43 2.264 -1.868 -11.188 1.00 0.00 C ATOM 424 O ARG A 43 3.249 -1.782 -11.923 1.00 0.00 O ATOM 425 CB ARG A 43 2.318 -3.844 -9.646 1.00 0.00 C ATOM 426 CG ARG A 43 0.921 -4.382 -9.902 1.00 0.00 C ATOM 427 CD ARG A 43 0.913 -5.899 -10.007 1.00 0.00 C ATOM 428 NE ARG A 43 1.708 -6.381 -11.139 1.00 0.00 N ATOM 429 CZ ARG A 43 1.407 -6.154 -12.422 1.00 0.00 C ATOM 430 NH1 ARG A 43 0.300 -5.492 -12.756 1.00 0.00 N ATOM 431 NH2 ARG A 43 2.213 -6.603 -13.378 1.00 0.00 N ATOM 0 H ARG A 43 0.898 -2.319 -8.282 1.00 0.00 H new ATOM 0 HA ARG A 43 3.417 -2.006 -9.399 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.004 -4.287 -10.368 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.644 -4.166 -8.657 1.00 0.00 H new ATOM 0 HG2 ARG A 43 0.257 -4.070 -9.096 1.00 0.00 H new ATOM 0 HG3 ARG A 43 0.528 -3.951 -10.823 1.00 0.00 H new ATOM 0 HD2 ARG A 43 1.303 -6.327 -9.083 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.114 -6.249 -10.112 1.00 0.00 H new ATOM 0 HE ARG A 43 2.546 -6.925 -10.935 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -0.330 -5.152 -12.029 1.00 0.00 H new ATOM 0 HH12 ARG A 43 0.082 -5.326 -13.738 1.00 0.00 H new ATOM 0 HH21 ARG A 43 3.058 -7.119 -13.132 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.987 -6.432 -14.358 1.00 0.00 H new ATOM 445 N ARG A 44 1.027 -1.594 -11.602 1.00 0.00 N ATOM 446 CA ARG A 44 0.751 -1.166 -12.977 1.00 0.00 C ATOM 447 C ARG A 44 1.499 0.119 -13.346 1.00 0.00 C ATOM 448 O ARG A 44 1.985 0.250 -14.471 1.00 0.00 O ATOM 449 CB ARG A 44 -0.753 -0.972 -13.187 1.00 0.00 C ATOM 450 CG ARG A 44 -1.548 -2.267 -13.120 1.00 0.00 C ATOM 451 CD ARG A 44 -3.040 -2.011 -13.265 1.00 0.00 C ATOM 452 NE ARG A 44 -3.809 -3.253 -13.383 1.00 0.00 N ATOM 453 CZ ARG A 44 -3.926 -4.168 -12.415 1.00 0.00 C ATOM 454 NH1 ARG A 44 -3.361 -3.978 -11.226 1.00 0.00 N ATOM 455 NH2 ARG A 44 -4.625 -5.276 -12.636 1.00 0.00 N ATOM 0 H ARG A 44 0.201 -1.660 -11.008 1.00 0.00 H new ATOM 0 HA ARG A 44 1.110 -1.957 -13.635 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -1.131 -0.283 -12.431 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.919 -0.503 -14.157 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.215 -2.941 -13.909 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.354 -2.766 -12.171 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.395 -1.447 -12.402 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -3.216 -1.392 -14.145 1.00 0.00 H new ATOM 0 HE ARG A 44 -4.289 -3.432 -14.265 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -2.831 -3.126 -11.044 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -3.458 -4.684 -10.496 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -5.070 -5.426 -13.541 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -4.717 -5.976 -11.900 1.00 0.00 H new ATOM 469 N PHE A 45 1.593 1.064 -12.405 1.00 0.00 N ATOM 470 CA PHE A 45 2.288 2.328 -12.664 1.00 0.00 C ATOM 471 C PHE A 45 3.558 2.488 -11.811 1.00 0.00 C ATOM 472 O PHE A 45 4.058 3.601 -11.638 1.00 0.00 O ATOM 473 CB PHE A 45 1.345 3.530 -12.472 1.00 0.00 C ATOM 474 CG PHE A 45 0.580 3.546 -11.173 1.00 0.00 C ATOM 475 CD1 PHE A 45 -0.436 2.635 -10.936 1.00 0.00 C ATOM 476 CD2 PHE A 45 0.875 4.480 -10.194 1.00 0.00 C ATOM 477 CE1 PHE A 45 -1.141 2.654 -9.749 1.00 0.00 C ATOM 478 CE2 PHE A 45 0.172 4.502 -9.003 1.00 0.00 C ATOM 479 CZ PHE A 45 -0.836 3.587 -8.782 1.00 0.00 C ATOM 0 H PHE A 45 1.201 0.979 -11.467 1.00 0.00 H new ATOM 0 HA PHE A 45 2.606 2.301 -13.706 1.00 0.00 H new ATOM 0 HB2 PHE A 45 1.932 4.446 -12.541 1.00 0.00 H new ATOM 0 HB3 PHE A 45 0.631 3.546 -13.296 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.680 1.900 -11.689 1.00 0.00 H new ATOM 0 HD2 PHE A 45 1.663 5.199 -10.362 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -1.931 1.938 -9.579 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.412 5.235 -8.247 1.00 0.00 H new ATOM 0 HZ PHE A 45 -1.385 3.602 -7.852 1.00 0.00 H new ATOM 489 N TYR A 46 4.091 1.369 -11.309 1.00 0.00 N ATOM 490 CA TYR A 46 5.319 1.379 -10.507 1.00 0.00 C ATOM 491 C TYR A 46 6.209 0.193 -10.872 1.00 0.00 C ATOM 492 O TYR A 46 7.327 0.370 -11.359 1.00 0.00 O ATOM 493 CB TYR A 46 5.011 1.338 -9.005 1.00 0.00 C ATOM 494 CG TYR A 46 4.708 2.688 -8.392 1.00 0.00 C ATOM 495 CD1 TYR A 46 3.546 3.378 -8.703 1.00 0.00 C ATOM 496 CD2 TYR A 46 5.597 3.272 -7.499 1.00 0.00 C ATOM 497 CE1 TYR A 46 3.278 4.612 -8.140 1.00 0.00 C ATOM 498 CE2 TYR A 46 5.336 4.503 -6.932 1.00 0.00 C ATOM 499 CZ TYR A 46 4.175 5.169 -7.256 1.00 0.00 C ATOM 500 OH TYR A 46 3.911 6.398 -6.695 1.00 0.00 O ATOM 0 H TYR A 46 3.689 0.441 -11.445 1.00 0.00 H new ATOM 0 HA TYR A 46 5.842 2.309 -10.729 1.00 0.00 H new ATOM 0 HB2 TYR A 46 4.160 0.678 -8.839 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.862 0.899 -8.484 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.840 2.945 -9.396 1.00 0.00 H new ATOM 0 HD2 TYR A 46 6.509 2.753 -7.244 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.369 5.137 -8.393 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.038 4.941 -6.238 1.00 0.00 H new ATOM 0 HH TYR A 46 2.942 6.520 -6.617 1.00 0.00 H new ATOM 510 N GLY A 47 5.698 -1.013 -10.629 1.00 0.00 N ATOM 511 CA GLY A 47 6.440 -2.224 -10.927 1.00 0.00 C ATOM 512 C GLY A 47 5.816 -3.450 -10.283 1.00 0.00 C ATOM 513 O GLY A 47 5.333 -3.373 -9.152 1.00 0.00 O ATOM 0 H GLY A 47 4.774 -1.171 -10.227 1.00 0.00 H new ATOM 0 HA2 GLY A 47 6.484 -2.365 -12.007 1.00 0.00 H new ATOM 0 HA3 GLY A 47 7.467 -2.115 -10.578 1.00 0.00 H new ATOM 517 N PRO A 48 5.808 -4.604 -10.984 1.00 0.00 N ATOM 518 CA PRO A 48 5.227 -5.850 -10.463 1.00 0.00 C ATOM 519 C PRO A 48 5.671 -6.156 -9.032 1.00 0.00 C ATOM 520 O PRO A 48 6.841 -6.453 -8.783 1.00 0.00 O ATOM 521 CB PRO A 48 5.752 -6.910 -11.434 1.00 0.00 C ATOM 522 CG PRO A 48 5.946 -6.179 -12.716 1.00 0.00 C ATOM 523 CD PRO A 48 6.360 -4.780 -12.342 1.00 0.00 C ATOM 0 HA PRO A 48 4.139 -5.802 -10.407 1.00 0.00 H new ATOM 0 HB2 PRO A 48 6.687 -7.344 -11.080 1.00 0.00 H new ATOM 0 HB3 PRO A 48 5.043 -7.730 -11.548 1.00 0.00 H new ATOM 0 HG2 PRO A 48 6.709 -6.661 -13.327 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.027 -6.170 -13.302 1.00 0.00 H new ATOM 0 HD2 PRO A 48 7.444 -4.667 -12.352 1.00 0.00 H new ATOM 0 HD3 PRO A 48 5.957 -4.044 -13.037 1.00 0.00 H new ATOM 531 N VAL A 49 4.723 -6.075 -8.095 1.00 0.00 N ATOM 532 CA VAL A 49 5.004 -6.338 -6.683 1.00 0.00 C ATOM 533 C VAL A 49 4.150 -7.488 -6.145 1.00 0.00 C ATOM 534 O VAL A 49 3.021 -7.681 -6.648 1.00 0.00 O ATOM 535 CB VAL A 49 4.772 -5.082 -5.809 1.00 0.00 C ATOM 536 CG1 VAL A 49 5.747 -3.976 -6.185 1.00 0.00 C ATOM 537 CG2 VAL A 49 3.333 -4.594 -5.927 1.00 0.00 C ATOM 538 OXT VAL A 49 4.619 -8.188 -5.222 1.00 0.00 O ATOM 0 H VAL A 49 3.753 -5.829 -8.290 1.00 0.00 H new ATOM 0 HA VAL A 49 6.056 -6.618 -6.626 1.00 0.00 H new ATOM 0 HB VAL A 49 4.951 -5.357 -4.770 1.00 0.00 H new ATOM 0 HG11 VAL A 49 5.566 -3.103 -5.558 1.00 0.00 H new ATOM 0 HG12 VAL A 49 6.769 -4.325 -6.035 1.00 0.00 H new ATOM 0 HG13 VAL A 49 5.606 -3.707 -7.232 1.00 0.00 H new ATOM 0 HG21 VAL A 49 3.196 -3.711 -5.303 1.00 0.00 H new ATOM 0 HG22 VAL A 49 3.118 -4.342 -6.965 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.654 -5.380 -5.597 1.00 0.00 H new TER 548 VAL A 49