USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 338 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ -125:sc= 0.0806 (180deg=-0.202) USER MOD Single : A 5 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0496) USER MOD Single : A 6 HIS : no HE2:sc= -4.68! C(o=-4.7!,f=-5!) USER MOD Single : A 8 ASN : amide:sc= -0.0686 X(o=-0.069,f=-0.047) USER MOD Single : A 9 LYS NZ :NH3+ -116:sc= 0.501 (180deg=0.248) USER MOD Single : A 12 LYS NZ :NH3+ 171:sc=-0.00181 (180deg=-0.131) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 165:sc= -0.0584 (180deg=-0.309) USER MOD Single : A 16 HIS : no HD1:sc= 0.651 K(o=0.65,f=-2.3!) USER MOD Single : A 17 THR OG1 : rot 65:sc= 0.642 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 83:sc= 1.27 USER MOD Single : A 23 HIS : no HE2:sc= -6.6! C(o=-6.6!,f=-6.3!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 17:sc= 0.705 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -23.864 -9.816 3.557 1.00 0.00 N ATOM 2 CA ARG A 1 -24.248 -9.060 4.780 1.00 0.00 C ATOM 3 C ARG A 1 -24.804 -7.688 4.413 1.00 0.00 C ATOM 4 O ARG A 1 -24.826 -7.318 3.239 1.00 0.00 O ATOM 5 CB ARG A 1 -23.013 -8.905 5.676 1.00 0.00 C ATOM 6 CG ARG A 1 -22.488 -10.217 6.247 1.00 0.00 C ATOM 7 CD ARG A 1 -23.473 -10.845 7.226 1.00 0.00 C ATOM 8 NE ARG A 1 -22.883 -11.968 7.956 1.00 0.00 N ATOM 9 CZ ARG A 1 -22.609 -13.160 7.423 1.00 0.00 C ATOM 10 NH1 ARG A 1 -22.982 -13.445 6.185 1.00 0.00 N ATOM 11 NH2 ARG A 1 -21.989 -14.081 8.149 1.00 0.00 N ATOM 0 H1 ARG A 1 -24.350 -10.736 3.551 1.00 0.00 H new ATOM 0 H2 ARG A 1 -24.138 -9.274 2.713 1.00 0.00 H new ATOM 0 H3 ARG A 1 -22.835 -9.968 3.551 1.00 0.00 H new ATOM 0 HA ARG A 1 -25.026 -9.608 5.312 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -22.219 -8.428 5.102 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -23.257 -8.235 6.500 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -22.291 -10.914 5.433 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -21.538 -10.039 6.751 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -23.810 -10.089 7.935 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -24.354 -11.188 6.683 1.00 0.00 H new ATOM 0 HE ARG A 1 -22.666 -11.829 8.943 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -23.483 -12.751 5.631 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -22.768 -14.359 5.786 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -21.723 -13.877 9.112 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -21.778 -14.993 7.744 1.00 0.00 H new ATOM 27 N GLY A 2 -25.241 -6.941 5.422 1.00 0.00 N ATOM 28 CA GLY A 2 -25.776 -5.616 5.189 1.00 0.00 C ATOM 29 C GLY A 2 -24.701 -4.638 4.757 1.00 0.00 C ATOM 30 O GLY A 2 -23.513 -4.948 4.837 1.00 0.00 O ATOM 0 H GLY A 2 -25.233 -7.233 6.399 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -26.549 -5.667 4.423 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -26.253 -5.252 6.099 1.00 0.00 H new ATOM 34 N PHE A 3 -25.125 -3.462 4.296 1.00 0.00 N ATOM 35 CA PHE A 3 -24.211 -2.415 3.837 1.00 0.00 C ATOM 36 C PHE A 3 -23.085 -2.988 2.976 1.00 0.00 C ATOM 37 O PHE A 3 -21.925 -2.584 3.066 1.00 0.00 O ATOM 38 CB PHE A 3 -23.675 -1.592 5.020 1.00 0.00 C ATOM 39 CG PHE A 3 -23.018 -2.379 6.130 1.00 0.00 C ATOM 40 CD1 PHE A 3 -23.699 -2.614 7.315 1.00 0.00 C ATOM 41 CD2 PHE A 3 -21.718 -2.854 6.007 1.00 0.00 C ATOM 42 CE1 PHE A 3 -23.104 -3.309 8.351 1.00 0.00 C ATOM 43 CE2 PHE A 3 -21.120 -3.553 7.040 1.00 0.00 C ATOM 44 CZ PHE A 3 -21.815 -3.781 8.212 1.00 0.00 C ATOM 0 H PHE A 3 -26.111 -3.208 4.230 1.00 0.00 H new ATOM 0 HA PHE A 3 -24.776 -1.735 3.200 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -22.954 -0.870 4.637 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -24.502 -1.023 5.445 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -24.709 -2.249 7.430 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -21.168 -2.675 5.095 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -23.647 -3.482 9.268 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -20.110 -3.920 6.930 1.00 0.00 H new ATOM 0 HZ PHE A 3 -21.350 -4.328 9.019 1.00 0.00 H new ATOM 54 N ARG A 4 -23.460 -3.931 2.128 1.00 0.00 N ATOM 55 CA ARG A 4 -22.529 -4.592 1.223 1.00 0.00 C ATOM 56 C ARG A 4 -22.024 -3.637 0.140 1.00 0.00 C ATOM 57 O ARG A 4 -20.952 -3.837 -0.420 1.00 0.00 O ATOM 58 CB ARG A 4 -23.228 -5.789 0.574 1.00 0.00 C ATOM 59 CG ARG A 4 -22.292 -6.751 -0.133 1.00 0.00 C ATOM 60 CD ARG A 4 -23.065 -7.909 -0.747 1.00 0.00 C ATOM 61 NE ARG A 4 -22.182 -8.945 -1.273 1.00 0.00 N ATOM 62 CZ ARG A 4 -22.608 -10.031 -1.909 1.00 0.00 C ATOM 63 NH1 ARG A 4 -23.902 -10.201 -2.147 1.00 0.00 N ATOM 64 NH2 ARG A 4 -21.737 -10.939 -2.329 1.00 0.00 N ATOM 0 H ARG A 4 -24.421 -4.262 2.046 1.00 0.00 H new ATOM 0 HA ARG A 4 -21.666 -4.926 1.799 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -23.778 -6.334 1.342 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -23.962 -5.421 -0.143 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -21.741 -6.223 -0.911 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -21.556 -7.134 0.574 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -23.724 -8.343 0.005 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -23.701 -7.534 -1.549 1.00 0.00 H new ATOM 0 HE ARG A 4 -21.177 -8.828 -1.145 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -24.574 -9.497 -1.841 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -24.225 -11.036 -2.636 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -20.740 -10.804 -2.164 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -22.065 -11.773 -2.817 1.00 0.00 H new ATOM 78 N LYS A 5 -22.820 -2.618 -0.171 1.00 0.00 N ATOM 79 CA LYS A 5 -22.462 -1.656 -1.212 1.00 0.00 C ATOM 80 C LYS A 5 -21.165 -0.917 -0.892 1.00 0.00 C ATOM 81 O LYS A 5 -20.179 -1.051 -1.620 1.00 0.00 O ATOM 82 CB LYS A 5 -23.589 -0.646 -1.421 1.00 0.00 C ATOM 83 CG LYS A 5 -24.933 -1.290 -1.709 1.00 0.00 C ATOM 84 CD LYS A 5 -26.023 -0.247 -1.892 1.00 0.00 C ATOM 85 CE LYS A 5 -27.407 -0.857 -1.748 1.00 0.00 C ATOM 86 NZ LYS A 5 -27.638 -1.967 -2.717 1.00 0.00 N ATOM 0 H LYS A 5 -23.716 -2.436 0.281 1.00 0.00 H new ATOM 0 HA LYS A 5 -22.307 -2.225 -2.129 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -23.677 -0.022 -0.531 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -23.326 0.014 -2.248 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -24.859 -1.902 -2.608 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -25.201 -1.958 -0.890 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -25.896 0.547 -1.156 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -25.927 0.212 -2.876 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -27.533 -1.232 -0.732 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -28.160 -0.084 -1.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -28.642 -2.239 -2.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -27.380 -1.652 -3.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -27.053 -2.786 -2.453 1.00 0.00 H new ATOM 100 N HIS A 6 -21.157 -0.121 0.181 1.00 0.00 N ATOM 101 CA HIS A 6 -19.951 0.631 0.531 1.00 0.00 C ATOM 102 C HIS A 6 -18.854 -0.296 1.046 1.00 0.00 C ATOM 103 O HIS A 6 -17.669 0.018 0.942 1.00 0.00 O ATOM 104 CB HIS A 6 -20.227 1.788 1.513 1.00 0.00 C ATOM 105 CG HIS A 6 -20.622 1.403 2.908 1.00 0.00 C ATOM 106 ND1 HIS A 6 -20.408 2.233 3.986 1.00 0.00 N ATOM 107 CD2 HIS A 6 -21.235 0.307 3.402 1.00 0.00 C ATOM 108 CE1 HIS A 6 -20.867 1.663 5.080 1.00 0.00 C ATOM 109 NE2 HIS A 6 -21.376 0.492 4.761 1.00 0.00 N ATOM 0 H HIS A 6 -21.950 0.017 0.807 1.00 0.00 H new ATOM 0 HA HIS A 6 -19.596 1.096 -0.389 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -19.332 2.407 1.571 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -21.018 2.410 1.094 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -19.962 3.149 3.943 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -21.556 -0.556 2.837 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -20.832 2.086 6.073 1.00 0.00 H new ATOM 118 N PHE A 7 -19.246 -1.454 1.571 1.00 0.00 N ATOM 119 CA PHE A 7 -18.277 -2.429 2.061 1.00 0.00 C ATOM 120 C PHE A 7 -17.469 -2.990 0.889 1.00 0.00 C ATOM 121 O PHE A 7 -16.246 -3.108 0.957 1.00 0.00 O ATOM 122 CB PHE A 7 -18.986 -3.568 2.799 1.00 0.00 C ATOM 123 CG PHE A 7 -18.061 -4.666 3.250 1.00 0.00 C ATOM 124 CD1 PHE A 7 -16.948 -4.380 4.026 1.00 0.00 C ATOM 125 CD2 PHE A 7 -18.303 -5.983 2.892 1.00 0.00 C ATOM 126 CE1 PHE A 7 -16.095 -5.387 4.435 1.00 0.00 C ATOM 127 CE2 PHE A 7 -17.453 -6.994 3.300 1.00 0.00 C ATOM 128 CZ PHE A 7 -16.348 -6.695 4.073 1.00 0.00 C ATOM 0 H PHE A 7 -20.221 -1.738 1.668 1.00 0.00 H new ATOM 0 HA PHE A 7 -17.603 -1.931 2.758 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -19.502 -3.160 3.668 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.748 -3.993 2.146 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -16.746 -3.359 4.314 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -19.165 -6.222 2.287 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -15.231 -5.151 5.038 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -17.653 -8.016 3.015 1.00 0.00 H new ATOM 0 HZ PHE A 7 -15.683 -7.483 4.394 1.00 0.00 H new ATOM 138 N ASN A 8 -18.173 -3.320 -0.189 1.00 0.00 N ATOM 139 CA ASN A 8 -17.555 -3.864 -1.394 1.00 0.00 C ATOM 140 C ASN A 8 -16.556 -2.872 -1.978 1.00 0.00 C ATOM 141 O ASN A 8 -15.565 -3.263 -2.592 1.00 0.00 O ATOM 142 CB ASN A 8 -18.628 -4.218 -2.430 1.00 0.00 C ATOM 143 CG ASN A 8 -18.048 -4.818 -3.701 1.00 0.00 C ATOM 144 OD1 ASN A 8 -17.236 -5.737 -3.654 1.00 0.00 O ATOM 145 ND2 ASN A 8 -18.492 -4.324 -4.852 1.00 0.00 N ATOM 0 H ASN A 8 -19.186 -3.218 -0.252 1.00 0.00 H new ATOM 0 HA ASN A 8 -17.018 -4.774 -1.126 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -19.332 -4.924 -1.990 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -19.192 -3.320 -2.683 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -18.158 -4.709 -5.735 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -19.167 -3.560 -4.852 1.00 0.00 H new ATOM 152 N LYS A 9 -16.811 -1.584 -1.772 1.00 0.00 N ATOM 153 CA LYS A 9 -15.914 -0.548 -2.268 1.00 0.00 C ATOM 154 C LYS A 9 -14.551 -0.691 -1.598 1.00 0.00 C ATOM 155 O LYS A 9 -13.508 -0.525 -2.234 1.00 0.00 O ATOM 156 CB LYS A 9 -16.501 0.844 -2.021 1.00 0.00 C ATOM 157 CG LYS A 9 -17.880 1.044 -2.639 1.00 0.00 C ATOM 158 CD LYS A 9 -17.876 0.766 -4.137 1.00 0.00 C ATOM 159 CE LYS A 9 -19.239 1.024 -4.765 1.00 0.00 C ATOM 160 NZ LYS A 9 -20.295 0.126 -4.216 1.00 0.00 N ATOM 0 H LYS A 9 -17.626 -1.235 -1.268 1.00 0.00 H new ATOM 0 HA LYS A 9 -15.793 -0.668 -3.345 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -16.565 1.017 -0.947 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -15.819 1.593 -2.424 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -18.597 0.385 -2.149 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -18.213 2.066 -2.460 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -17.128 1.394 -4.621 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -17.585 -0.269 -4.314 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -19.524 2.062 -4.595 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -19.172 0.884 -5.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -20.654 -0.490 -4.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -19.893 -0.458 -3.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -21.075 0.699 -3.836 1.00 0.00 H new ATOM 174 N LEU A 10 -14.571 -1.041 -0.313 1.00 0.00 N ATOM 175 CA LEU A 10 -13.343 -1.258 0.443 1.00 0.00 C ATOM 176 C LEU A 10 -12.692 -2.529 -0.073 1.00 0.00 C ATOM 177 O LEU A 10 -11.480 -2.601 -0.270 1.00 0.00 O ATOM 178 CB LEU A 10 -13.636 -1.423 1.938 1.00 0.00 C ATOM 179 CG LEU A 10 -14.702 -0.490 2.520 1.00 0.00 C ATOM 180 CD1 LEU A 10 -14.914 -0.787 3.996 1.00 0.00 C ATOM 181 CD2 LEU A 10 -14.315 0.967 2.315 1.00 0.00 C ATOM 0 H LEU A 10 -15.426 -1.180 0.225 1.00 0.00 H new ATOM 0 HA LEU A 10 -12.688 -0.396 0.316 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -13.947 -2.453 2.116 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -12.708 -1.270 2.489 1.00 0.00 H new ATOM 0 HG LEU A 10 -15.639 -0.667 1.993 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -15.674 -0.116 4.397 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -15.241 -1.820 4.116 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -13.978 -0.638 4.535 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -15.087 1.611 2.736 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -13.366 1.165 2.813 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -14.215 1.170 1.249 1.00 0.00 H new ATOM 193 N VAL A 11 -13.545 -3.528 -0.290 1.00 0.00 N ATOM 194 CA VAL A 11 -13.133 -4.830 -0.786 1.00 0.00 C ATOM 195 C VAL A 11 -12.368 -4.712 -2.100 1.00 0.00 C ATOM 196 O VAL A 11 -11.410 -5.446 -2.344 1.00 0.00 O ATOM 197 CB VAL A 11 -14.356 -5.747 -0.974 1.00 0.00 C ATOM 198 CG1 VAL A 11 -13.984 -7.021 -1.719 1.00 0.00 C ATOM 199 CG2 VAL A 11 -14.969 -6.074 0.381 1.00 0.00 C ATOM 0 H VAL A 11 -14.548 -3.451 -0.124 1.00 0.00 H new ATOM 0 HA VAL A 11 -12.466 -5.268 -0.043 1.00 0.00 H new ATOM 0 HB VAL A 11 -15.093 -5.218 -1.579 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -14.869 -7.646 -1.835 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -13.589 -6.765 -2.702 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -13.227 -7.565 -1.154 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -15.834 -6.723 0.242 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -14.230 -6.582 1.002 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -15.282 -5.152 0.871 1.00 0.00 H new ATOM 209 N LYS A 12 -12.793 -3.780 -2.940 1.00 0.00 N ATOM 210 CA LYS A 12 -12.151 -3.556 -4.226 1.00 0.00 C ATOM 211 C LYS A 12 -10.667 -3.275 -4.025 1.00 0.00 C ATOM 212 O LYS A 12 -9.821 -3.729 -4.795 1.00 0.00 O ATOM 213 CB LYS A 12 -12.812 -2.380 -4.950 1.00 0.00 C ATOM 214 CG LYS A 12 -13.110 -2.649 -6.416 1.00 0.00 C ATOM 215 CD LYS A 12 -14.106 -3.791 -6.588 1.00 0.00 C ATOM 216 CE LYS A 12 -15.428 -3.499 -5.892 1.00 0.00 C ATOM 217 NZ LYS A 12 -16.081 -2.274 -6.430 1.00 0.00 N ATOM 0 H LYS A 12 -13.584 -3.164 -2.752 1.00 0.00 H new ATOM 0 HA LYS A 12 -12.264 -4.452 -4.836 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.742 -2.129 -4.440 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.162 -1.508 -4.875 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.508 -1.746 -6.878 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -12.184 -2.892 -6.937 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.284 -3.961 -7.650 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.679 -4.709 -6.186 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -16.098 -4.350 -6.013 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.256 -3.379 -4.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -17.042 -2.194 -6.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.527 -1.437 -6.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -16.131 -2.334 -7.467 1.00 0.00 H new ATOM 231 N LYS A 13 -10.368 -2.524 -2.974 1.00 0.00 N ATOM 232 CA LYS A 13 -8.999 -2.170 -2.642 1.00 0.00 C ATOM 233 C LYS A 13 -8.521 -2.913 -1.401 1.00 0.00 C ATOM 234 O LYS A 13 -7.525 -2.527 -0.801 1.00 0.00 O ATOM 235 CB LYS A 13 -8.894 -0.664 -2.397 1.00 0.00 C ATOM 236 CG LYS A 13 -9.049 0.181 -3.650 1.00 0.00 C ATOM 237 CD LYS A 13 -8.831 1.659 -3.356 1.00 0.00 C ATOM 238 CE LYS A 13 -9.888 2.207 -2.407 1.00 0.00 C ATOM 239 NZ LYS A 13 -9.667 3.645 -2.100 1.00 0.00 N ATOM 0 H LYS A 13 -11.065 -2.146 -2.332 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.368 -2.455 -3.483 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.657 -0.370 -1.677 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.927 -0.447 -1.943 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.335 -0.150 -4.404 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.045 0.035 -4.068 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.842 1.801 -2.920 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.852 2.222 -4.289 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.875 2.078 -2.850 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.877 1.632 -1.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.408 3.979 -1.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.735 3.765 -1.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.703 4.197 -2.980 1.00 0.00 H new ATOM 253 N VAL A 14 -9.228 -3.970 -1.009 1.00 0.00 N ATOM 254 CA VAL A 14 -8.849 -4.730 0.180 1.00 0.00 C ATOM 255 C VAL A 14 -7.451 -5.321 0.025 1.00 0.00 C ATOM 256 O VAL A 14 -6.679 -5.358 0.979 1.00 0.00 O ATOM 257 CB VAL A 14 -9.869 -5.842 0.518 1.00 0.00 C ATOM 258 CG1 VAL A 14 -9.642 -7.098 -0.310 1.00 0.00 C ATOM 259 CG2 VAL A 14 -9.852 -6.153 2.008 1.00 0.00 C ATOM 0 H VAL A 14 -10.057 -4.317 -1.491 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.846 -4.028 1.014 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.859 -5.467 0.257 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -10.381 -7.851 -0.038 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.740 -6.858 -1.369 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.642 -7.485 -0.117 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -10.577 -6.938 2.224 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -8.856 -6.489 2.298 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -10.111 -5.256 2.570 1.00 0.00 H new ATOM 269 N LYS A 15 -7.113 -5.751 -1.190 1.00 0.00 N ATOM 270 CA LYS A 15 -5.786 -6.298 -1.448 1.00 0.00 C ATOM 271 C LYS A 15 -4.756 -5.196 -1.273 1.00 0.00 C ATOM 272 O LYS A 15 -3.684 -5.407 -0.703 1.00 0.00 O ATOM 273 CB LYS A 15 -5.673 -6.898 -2.856 1.00 0.00 C ATOM 274 CG LYS A 15 -6.505 -8.158 -3.071 1.00 0.00 C ATOM 275 CD LYS A 15 -7.939 -7.845 -3.481 1.00 0.00 C ATOM 276 CE LYS A 15 -8.004 -7.176 -4.848 1.00 0.00 C ATOM 277 NZ LYS A 15 -7.414 -8.031 -5.919 1.00 0.00 N ATOM 0 H LYS A 15 -7.732 -5.731 -2.000 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.606 -7.105 -0.737 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.979 -6.146 -3.584 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.627 -7.129 -3.057 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.036 -8.773 -3.840 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.513 -8.746 -2.153 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.521 -8.766 -3.499 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.396 -7.194 -2.736 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.042 -6.953 -5.093 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.474 -6.224 -4.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.699 -7.667 -6.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.377 -8.015 -5.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.754 -9.008 -5.810 1.00 0.00 H new ATOM 291 N HIS A 16 -5.107 -4.003 -1.751 1.00 0.00 N ATOM 292 CA HIS A 16 -4.232 -2.849 -1.635 1.00 0.00 C ATOM 293 C HIS A 16 -4.029 -2.498 -0.174 1.00 0.00 C ATOM 294 O HIS A 16 -2.949 -2.130 0.222 1.00 0.00 O ATOM 295 CB HIS A 16 -4.809 -1.637 -2.368 1.00 0.00 C ATOM 296 CG HIS A 16 -3.944 -0.416 -2.263 1.00 0.00 C ATOM 297 ND1 HIS A 16 -2.680 -0.340 -2.810 1.00 0.00 N ATOM 298 CD2 HIS A 16 -4.162 0.778 -1.661 1.00 0.00 C ATOM 299 CE1 HIS A 16 -2.160 0.845 -2.549 1.00 0.00 C ATOM 300 NE2 HIS A 16 -3.036 1.540 -1.856 1.00 0.00 N ATOM 0 H HIS A 16 -5.992 -3.816 -2.221 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.277 -3.108 -2.092 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.946 -1.888 -3.420 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.796 -1.411 -1.963 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.053 1.075 -1.128 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.181 1.186 -2.853 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -2.901 2.493 -1.518 1.00 0.00 H new ATOM 309 N THR A 17 -5.084 -2.613 0.615 1.00 0.00 N ATOM 310 CA THR A 17 -5.025 -2.303 2.035 1.00 0.00 C ATOM 311 C THR A 17 -3.988 -3.174 2.732 1.00 0.00 C ATOM 312 O THR A 17 -3.203 -2.696 3.547 1.00 0.00 O ATOM 313 CB THR A 17 -6.400 -2.515 2.700 1.00 0.00 C ATOM 314 OG1 THR A 17 -7.413 -1.832 1.949 1.00 0.00 O ATOM 315 CG2 THR A 17 -6.400 -2.006 4.135 1.00 0.00 C ATOM 0 H THR A 17 -6.001 -2.922 0.292 1.00 0.00 H new ATOM 0 HA THR A 17 -4.740 -1.256 2.134 1.00 0.00 H new ATOM 0 HB THR A 17 -6.609 -3.585 2.714 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.490 -2.237 1.060 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.382 -2.169 4.579 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.648 -2.544 4.712 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.170 -0.941 4.143 1.00 0.00 H new ATOM 323 N ILE A 18 -3.988 -4.458 2.395 1.00 0.00 N ATOM 324 CA ILE A 18 -3.051 -5.406 2.981 1.00 0.00 C ATOM 325 C ILE A 18 -1.609 -4.994 2.698 1.00 0.00 C ATOM 326 O ILE A 18 -0.778 -4.926 3.603 1.00 0.00 O ATOM 327 CB ILE A 18 -3.286 -6.832 2.429 1.00 0.00 C ATOM 328 CG1 ILE A 18 -4.733 -7.270 2.675 1.00 0.00 C ATOM 329 CG2 ILE A 18 -2.316 -7.818 3.069 1.00 0.00 C ATOM 330 CD1 ILE A 18 -5.086 -8.595 2.031 1.00 0.00 C ATOM 0 H ILE A 18 -4.630 -4.867 1.716 1.00 0.00 H new ATOM 0 HA ILE A 18 -3.221 -5.405 4.058 1.00 0.00 H new ATOM 0 HB ILE A 18 -3.107 -6.819 1.354 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -4.904 -7.341 3.749 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -5.406 -6.501 2.295 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -2.495 -8.816 2.669 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.292 -7.517 2.847 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.466 -7.827 4.149 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -6.126 -8.840 2.248 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -4.948 -8.523 0.952 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -4.439 -9.377 2.429 1.00 0.00 H new ATOM 342 N SER A 19 -1.319 -4.727 1.431 1.00 0.00 N ATOM 343 CA SER A 19 0.023 -4.337 1.020 1.00 0.00 C ATOM 344 C SER A 19 0.397 -2.950 1.511 1.00 0.00 C ATOM 345 O SER A 19 1.488 -2.748 1.970 1.00 0.00 O ATOM 346 CB SER A 19 0.138 -4.356 -0.502 1.00 0.00 C ATOM 347 OG SER A 19 -0.384 -5.553 -1.040 1.00 0.00 O ATOM 0 H SER A 19 -1.996 -4.774 0.670 1.00 0.00 H new ATOM 0 HA SER A 19 0.707 -5.059 1.466 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.397 -3.503 -0.920 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.184 -4.250 -0.791 1.00 0.00 H new ATOM 0 HG SER A 19 -0.299 -5.537 -2.016 1.00 0.00 H new ATOM 353 N GLU A 20 -0.503 -2.003 1.356 1.00 0.00 N ATOM 354 CA GLU A 20 -0.260 -0.610 1.731 1.00 0.00 C ATOM 355 C GLU A 20 0.125 -0.463 3.197 1.00 0.00 C ATOM 356 O GLU A 20 1.073 0.248 3.526 1.00 0.00 O ATOM 357 CB GLU A 20 -1.490 0.248 1.418 1.00 0.00 C ATOM 358 CG GLU A 20 -1.243 1.742 1.566 1.00 0.00 C ATOM 359 CD GLU A 20 -2.442 2.577 1.160 1.00 0.00 C ATOM 360 OE1 GLU A 20 -3.487 2.489 1.835 1.00 0.00 O ATOM 361 OE2 GLU A 20 -2.342 3.307 0.151 1.00 0.00 O ATOM 0 H GLU A 20 -1.430 -2.169 0.965 1.00 0.00 H new ATOM 0 HA GLU A 20 0.586 -0.261 1.138 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.817 0.041 0.399 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.305 -0.045 2.080 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.986 1.963 2.602 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.385 2.026 0.957 1.00 0.00 H new ATOM 368 N THR A 21 -0.616 -1.124 4.071 1.00 0.00 N ATOM 369 CA THR A 21 -0.353 -1.049 5.503 1.00 0.00 C ATOM 370 C THR A 21 1.075 -1.486 5.839 1.00 0.00 C ATOM 371 O THR A 21 1.699 -0.947 6.749 1.00 0.00 O ATOM 372 CB THR A 21 -1.356 -1.912 6.294 1.00 0.00 C ATOM 373 OG1 THR A 21 -2.693 -1.573 5.909 1.00 0.00 O ATOM 374 CG2 THR A 21 -1.196 -1.705 7.793 1.00 0.00 C ATOM 0 H THR A 21 -1.405 -1.719 3.817 1.00 0.00 H new ATOM 0 HA THR A 21 -0.472 -0.005 5.794 1.00 0.00 H new ATOM 0 HB THR A 21 -1.156 -2.959 6.066 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.929 -2.054 5.089 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.916 -2.326 8.325 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.186 -1.983 8.093 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.371 -0.657 8.036 1.00 0.00 H new ATOM 382 N ALA A 22 1.583 -2.476 5.115 1.00 0.00 N ATOM 383 CA ALA A 22 2.932 -2.986 5.358 1.00 0.00 C ATOM 384 C ALA A 22 3.987 -2.299 4.487 1.00 0.00 C ATOM 385 O ALA A 22 5.135 -2.139 4.894 1.00 0.00 O ATOM 386 CB ALA A 22 2.966 -4.490 5.123 1.00 0.00 C ATOM 0 H ALA A 22 1.085 -2.942 4.357 1.00 0.00 H new ATOM 0 HA ALA A 22 3.178 -2.764 6.396 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.973 -4.864 5.306 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.268 -4.980 5.802 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.681 -4.704 4.093 1.00 0.00 H new ATOM 392 N HIS A 23 3.598 -1.904 3.288 1.00 0.00 N ATOM 393 CA HIS A 23 4.513 -1.266 2.349 1.00 0.00 C ATOM 394 C HIS A 23 4.730 0.200 2.687 1.00 0.00 C ATOM 395 O HIS A 23 5.310 0.938 1.901 1.00 0.00 O ATOM 396 CB HIS A 23 4.058 -1.469 0.879 1.00 0.00 C ATOM 397 CG HIS A 23 3.076 -0.472 0.309 1.00 0.00 C ATOM 398 ND1 HIS A 23 2.559 -0.600 -0.968 1.00 0.00 N ATOM 399 CD2 HIS A 23 2.545 0.673 0.807 1.00 0.00 C ATOM 400 CE1 HIS A 23 1.761 0.419 -1.228 1.00 0.00 C ATOM 401 NE2 HIS A 23 1.734 1.205 -0.170 1.00 0.00 N ATOM 0 H HIS A 23 2.647 -2.014 2.936 1.00 0.00 H new ATOM 0 HA HIS A 23 5.480 -1.758 2.449 1.00 0.00 H new ATOM 0 HB2 HIS A 23 4.947 -1.464 0.248 1.00 0.00 H new ATOM 0 HB3 HIS A 23 3.615 -2.462 0.798 1.00 0.00 H new ATOM 0 HD1 HIS A 23 2.763 -1.365 -1.611 1.00 0.00 H new ATOM 0 HD2 HIS A 23 2.725 1.089 1.787 1.00 0.00 H new ATOM 0 HE1 HIS A 23 1.222 0.581 -2.150 1.00 0.00 H new ATOM 410 N VAL A 24 4.305 0.605 3.881 1.00 0.00 N ATOM 411 CA VAL A 24 4.501 1.978 4.334 1.00 0.00 C ATOM 412 C VAL A 24 5.986 2.258 4.506 1.00 0.00 C ATOM 413 O VAL A 24 6.421 3.406 4.486 1.00 0.00 O ATOM 414 CB VAL A 24 3.774 2.269 5.662 1.00 0.00 C ATOM 415 CG1 VAL A 24 2.276 2.402 5.439 1.00 0.00 C ATOM 416 CG2 VAL A 24 4.075 1.186 6.690 1.00 0.00 C ATOM 0 H VAL A 24 3.824 0.004 4.550 1.00 0.00 H new ATOM 0 HA VAL A 24 4.076 2.630 3.572 1.00 0.00 H new ATOM 0 HB VAL A 24 4.143 3.218 6.051 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.783 2.607 6.389 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.083 3.221 4.746 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.886 1.474 5.021 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.552 1.411 7.619 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.741 0.221 6.310 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.148 1.150 6.877 1.00 0.00 H new ATOM 426 N ALA A 25 6.762 1.190 4.667 1.00 0.00 N ATOM 427 CA ALA A 25 8.202 1.314 4.826 1.00 0.00 C ATOM 428 C ALA A 25 8.802 1.981 3.596 1.00 0.00 C ATOM 429 O ALA A 25 9.704 2.811 3.701 1.00 0.00 O ATOM 430 CB ALA A 25 8.832 -0.053 5.055 1.00 0.00 C ATOM 0 H ALA A 25 6.415 0.231 4.690 1.00 0.00 H new ATOM 0 HA ALA A 25 8.410 1.934 5.698 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.910 0.058 5.172 1.00 0.00 H new ATOM 0 HB2 ALA A 25 8.413 -0.500 5.957 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.624 -0.697 4.201 1.00 0.00 H new ATOM 436 N LYS A 26 8.282 1.616 2.425 1.00 0.00 N ATOM 437 CA LYS A 26 8.755 2.186 1.170 1.00 0.00 C ATOM 438 C LYS A 26 7.918 3.404 0.783 1.00 0.00 C ATOM 439 O LYS A 26 8.442 4.410 0.309 1.00 0.00 O ATOM 440 CB LYS A 26 8.720 1.146 0.041 1.00 0.00 C ATOM 441 CG LYS A 26 7.318 0.742 -0.406 1.00 0.00 C ATOM 442 CD LYS A 26 7.356 -0.093 -1.679 1.00 0.00 C ATOM 443 CE LYS A 26 7.899 0.703 -2.862 1.00 0.00 C ATOM 444 NZ LYS A 26 8.003 -0.130 -4.095 1.00 0.00 N ATOM 0 H LYS A 26 7.535 0.929 2.322 1.00 0.00 H new ATOM 0 HA LYS A 26 9.789 2.499 1.317 1.00 0.00 H new ATOM 0 HB2 LYS A 26 9.261 1.543 -0.818 1.00 0.00 H new ATOM 0 HB3 LYS A 26 9.254 0.254 0.369 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.831 0.175 0.388 1.00 0.00 H new ATOM 0 HG3 LYS A 26 6.717 1.636 -0.574 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.977 -0.974 -1.518 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.352 -0.449 -1.910 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.248 1.556 -3.054 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.882 1.102 -2.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.376 0.449 -4.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.644 -0.930 -3.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.062 -0.490 -4.351 1.00 0.00 H new ATOM 458 N ASP A 27 6.612 3.298 0.985 1.00 0.00 N ATOM 459 CA ASP A 27 5.682 4.371 0.656 1.00 0.00 C ATOM 460 C ASP A 27 5.651 5.434 1.752 1.00 0.00 C ATOM 461 O ASP A 27 4.747 6.264 1.800 1.00 0.00 O ATOM 462 CB ASP A 27 4.280 3.797 0.432 1.00 0.00 C ATOM 463 CG ASP A 27 3.361 4.767 -0.285 1.00 0.00 C ATOM 464 OD1 ASP A 27 3.702 5.178 -1.417 1.00 0.00 O ATOM 465 OD2 ASP A 27 2.290 5.092 0.270 1.00 0.00 O ATOM 0 H ASP A 27 6.168 2.469 1.380 1.00 0.00 H new ATOM 0 HA ASP A 27 6.025 4.849 -0.262 1.00 0.00 H new ATOM 0 HB2 ASP A 27 4.356 2.878 -0.149 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.842 3.531 1.394 1.00 0.00 H new ATOM 470 N THR A 28 6.652 5.410 2.626 1.00 0.00 N ATOM 471 CA THR A 28 6.742 6.380 3.708 1.00 0.00 C ATOM 472 C THR A 28 6.934 7.777 3.134 1.00 0.00 C ATOM 473 O THR A 28 6.346 8.748 3.611 1.00 0.00 O ATOM 474 CB THR A 28 7.909 6.057 4.671 1.00 0.00 C ATOM 475 OG1 THR A 28 8.016 7.068 5.686 1.00 0.00 O ATOM 476 CG2 THR A 28 9.233 5.949 3.922 1.00 0.00 C ATOM 0 H THR A 28 7.411 4.729 2.605 1.00 0.00 H new ATOM 0 HA THR A 28 5.812 6.332 4.274 1.00 0.00 H new ATOM 0 HB THR A 28 7.694 5.095 5.136 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.757 6.849 6.289 1.00 0.00 H new ATOM 0 HG21 THR A 28 10.032 5.721 4.627 1.00 0.00 H new ATOM 0 HG22 THR A 28 9.167 5.154 3.179 1.00 0.00 H new ATOM 0 HG23 THR A 28 9.447 6.894 3.424 1.00 0.00 H new ATOM 484 N ALA A 29 7.767 7.858 2.108 1.00 0.00 N ATOM 485 CA ALA A 29 8.061 9.116 1.447 1.00 0.00 C ATOM 486 C ALA A 29 8.878 8.860 0.191 1.00 0.00 C ATOM 487 O ALA A 29 9.830 9.566 -0.090 1.00 0.00 O ATOM 488 CB ALA A 29 8.806 10.055 2.388 1.00 0.00 C ATOM 0 H ALA A 29 8.256 7.055 1.712 1.00 0.00 H new ATOM 0 HA ALA A 29 7.122 9.594 1.166 1.00 0.00 H new ATOM 0 HB1 ALA A 29 9.017 10.993 1.874 1.00 0.00 H new ATOM 0 HB2 ALA A 29 8.191 10.253 3.266 1.00 0.00 H new ATOM 0 HB3 ALA A 29 9.743 9.592 2.698 1.00 0.00 H new ATOM 494 N VAL A 30 8.501 7.834 -0.562 1.00 0.00 N ATOM 495 CA VAL A 30 9.211 7.501 -1.789 1.00 0.00 C ATOM 496 C VAL A 30 8.988 8.597 -2.828 1.00 0.00 C ATOM 497 O VAL A 30 9.913 9.000 -3.534 1.00 0.00 O ATOM 498 CB VAL A 30 8.791 6.117 -2.346 1.00 0.00 C ATOM 499 CG1 VAL A 30 7.282 6.016 -2.514 1.00 0.00 C ATOM 500 CG2 VAL A 30 9.502 5.825 -3.661 1.00 0.00 C ATOM 0 H VAL A 30 7.714 7.223 -0.346 1.00 0.00 H new ATOM 0 HA VAL A 30 10.274 7.438 -1.557 1.00 0.00 H new ATOM 0 HB VAL A 30 9.092 5.364 -1.618 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.025 5.032 -2.906 1.00 0.00 H new ATOM 0 HG12 VAL A 30 6.798 6.159 -1.548 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.941 6.784 -3.208 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.192 4.849 -4.033 1.00 0.00 H new ATOM 0 HG22 VAL A 30 9.244 6.591 -4.392 1.00 0.00 H new ATOM 0 HG23 VAL A 30 10.580 5.826 -3.500 1.00 0.00 H new ATOM 510 N ILE A 31 7.760 9.109 -2.884 1.00 0.00 N ATOM 511 CA ILE A 31 7.425 10.193 -3.801 1.00 0.00 C ATOM 512 C ILE A 31 8.061 11.492 -3.311 1.00 0.00 C ATOM 513 O ILE A 31 8.641 12.250 -4.088 1.00 0.00 O ATOM 514 CB ILE A 31 5.893 10.403 -3.937 1.00 0.00 C ATOM 515 CG1 ILE A 31 5.239 9.251 -4.711 1.00 0.00 C ATOM 516 CG2 ILE A 31 5.588 11.733 -4.616 1.00 0.00 C ATOM 517 CD1 ILE A 31 5.011 8.001 -3.889 1.00 0.00 C ATOM 0 H ILE A 31 6.983 8.790 -2.306 1.00 0.00 H new ATOM 0 HA ILE A 31 7.813 9.917 -4.782 1.00 0.00 H new ATOM 0 HB ILE A 31 5.473 10.419 -2.931 1.00 0.00 H new ATOM 0 HG12 ILE A 31 4.282 9.591 -5.107 1.00 0.00 H new ATOM 0 HG13 ILE A 31 5.867 9.000 -5.566 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.509 11.859 -4.701 1.00 0.00 H new ATOM 0 HG22 ILE A 31 6.003 12.548 -4.023 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.034 11.744 -5.611 1.00 0.00 H new ATOM 0 HD11 ILE A 31 4.546 7.236 -4.511 1.00 0.00 H new ATOM 0 HD12 ILE A 31 5.966 7.632 -3.515 1.00 0.00 H new ATOM 0 HD13 ILE A 31 4.357 8.233 -3.048 1.00 0.00 H new ATOM 529 N ALA A 32 7.945 11.732 -2.007 1.00 0.00 N ATOM 530 CA ALA A 32 8.500 12.934 -1.392 1.00 0.00 C ATOM 531 C ALA A 32 10.017 12.977 -1.542 1.00 0.00 C ATOM 532 O ALA A 32 10.590 14.006 -1.881 1.00 0.00 O ATOM 533 CB ALA A 32 8.109 13.003 0.078 1.00 0.00 C ATOM 0 H ALA A 32 7.470 11.108 -1.355 1.00 0.00 H new ATOM 0 HA ALA A 32 8.086 13.801 -1.907 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.529 13.904 0.524 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.023 13.028 0.165 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.495 12.126 0.599 1.00 0.00 H new ATOM 539 N GLY A 33 10.650 11.843 -1.295 1.00 0.00 N ATOM 540 CA GLY A 33 12.090 11.735 -1.404 1.00 0.00 C ATOM 541 C GLY A 33 12.559 11.997 -2.813 1.00 0.00 C ATOM 542 O GLY A 33 13.546 12.696 -3.027 1.00 0.00 O ATOM 0 H GLY A 33 10.183 10.980 -1.016 1.00 0.00 H new ATOM 0 HA2 GLY A 33 12.562 12.445 -0.725 1.00 0.00 H new ATOM 0 HA3 GLY A 33 12.406 10.739 -1.094 1.00 0.00 H new ATOM 546 N SER A 34 11.834 11.445 -3.780 1.00 0.00 N ATOM 547 CA SER A 34 12.162 11.636 -5.184 1.00 0.00 C ATOM 548 C SER A 34 12.049 13.117 -5.533 1.00 0.00 C ATOM 549 O SER A 34 12.903 13.675 -6.225 1.00 0.00 O ATOM 550 CB SER A 34 11.229 10.799 -6.067 1.00 0.00 C ATOM 551 OG SER A 34 11.606 10.867 -7.430 1.00 0.00 O ATOM 0 H SER A 34 11.014 10.861 -3.614 1.00 0.00 H new ATOM 0 HA SER A 34 13.185 11.306 -5.365 1.00 0.00 H new ATOM 0 HB2 SER A 34 11.246 9.761 -5.735 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.204 11.153 -5.954 1.00 0.00 H new ATOM 0 HG SER A 34 10.993 10.322 -7.967 1.00 0.00 H new ATOM 557 N GLY A 35 11.000 13.756 -5.020 1.00 0.00 N ATOM 558 CA GLY A 35 10.804 15.173 -5.260 1.00 0.00 C ATOM 559 C GLY A 35 11.932 15.987 -4.664 1.00 0.00 C ATOM 560 O GLY A 35 12.432 16.927 -5.280 1.00 0.00 O ATOM 0 H GLY A 35 10.283 13.316 -4.443 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.744 15.359 -6.332 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.855 15.490 -4.828 1.00 0.00 H new ATOM 564 N ALA A 36 12.346 15.609 -3.463 1.00 0.00 N ATOM 565 CA ALA A 36 13.433 16.288 -2.780 1.00 0.00 C ATOM 566 C ALA A 36 14.738 16.094 -3.542 1.00 0.00 C ATOM 567 O ALA A 36 15.594 16.973 -3.556 1.00 0.00 O ATOM 568 CB ALA A 36 13.569 15.772 -1.354 1.00 0.00 C ATOM 0 H ALA A 36 11.942 14.831 -2.941 1.00 0.00 H new ATOM 0 HA ALA A 36 13.208 17.354 -2.741 1.00 0.00 H new ATOM 0 HB1 ALA A 36 14.388 16.291 -0.856 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.641 15.953 -0.811 1.00 0.00 H new ATOM 0 HB3 ALA A 36 13.775 14.702 -1.372 1.00 0.00 H new ATOM 574 N ALA A 37 14.875 14.930 -4.171 1.00 0.00 N ATOM 575 CA ALA A 37 16.072 14.598 -4.935 1.00 0.00 C ATOM 576 C ALA A 37 16.254 15.531 -6.127 1.00 0.00 C ATOM 577 O ALA A 37 17.353 16.034 -6.363 1.00 0.00 O ATOM 578 CB ALA A 37 16.019 13.150 -5.399 1.00 0.00 C ATOM 0 H ALA A 37 14.166 14.197 -4.166 1.00 0.00 H new ATOM 0 HA ALA A 37 16.932 14.729 -4.278 1.00 0.00 H new ATOM 0 HB1 ALA A 37 16.919 12.917 -5.968 1.00 0.00 H new ATOM 0 HB2 ALA A 37 15.957 12.492 -4.532 1.00 0.00 H new ATOM 0 HB3 ALA A 37 15.143 13.002 -6.030 1.00 0.00 H new ATOM 584 N VAL A 38 15.183 15.764 -6.885 1.00 0.00 N ATOM 585 CA VAL A 38 15.268 16.644 -8.047 1.00 0.00 C ATOM 586 C VAL A 38 15.558 18.074 -7.604 1.00 0.00 C ATOM 587 O VAL A 38 16.356 18.776 -8.223 1.00 0.00 O ATOM 588 CB VAL A 38 13.990 16.595 -8.924 1.00 0.00 C ATOM 589 CG1 VAL A 38 12.782 17.173 -8.199 1.00 0.00 C ATOM 590 CG2 VAL A 38 14.222 17.311 -10.247 1.00 0.00 C ATOM 0 H VAL A 38 14.260 15.362 -6.718 1.00 0.00 H new ATOM 0 HA VAL A 38 16.090 16.284 -8.666 1.00 0.00 H new ATOM 0 HB VAL A 38 13.772 15.547 -9.129 1.00 0.00 H new ATOM 0 HG11 VAL A 38 11.908 17.120 -8.848 1.00 0.00 H new ATOM 0 HG12 VAL A 38 12.595 16.601 -7.291 1.00 0.00 H new ATOM 0 HG13 VAL A 38 12.977 18.213 -7.938 1.00 0.00 H new ATOM 0 HG21 VAL A 38 13.314 17.266 -10.849 1.00 0.00 H new ATOM 0 HG22 VAL A 38 14.480 18.353 -10.057 1.00 0.00 H new ATOM 0 HG23 VAL A 38 15.038 16.827 -10.784 1.00 0.00 H new ATOM 600 N VAL A 39 14.926 18.489 -6.508 1.00 0.00 N ATOM 601 CA VAL A 39 15.133 19.826 -5.964 1.00 0.00 C ATOM 602 C VAL A 39 16.579 19.987 -5.504 1.00 0.00 C ATOM 603 O VAL A 39 17.195 21.031 -5.702 1.00 0.00 O ATOM 604 CB VAL A 39 14.184 20.107 -4.777 1.00 0.00 C ATOM 605 CG1 VAL A 39 14.464 21.476 -4.170 1.00 0.00 C ATOM 606 CG2 VAL A 39 12.729 20.004 -5.216 1.00 0.00 C ATOM 0 H VAL A 39 14.266 17.917 -5.980 1.00 0.00 H new ATOM 0 HA VAL A 39 14.915 20.542 -6.756 1.00 0.00 H new ATOM 0 HB VAL A 39 14.367 19.352 -4.012 1.00 0.00 H new ATOM 0 HG11 VAL A 39 13.783 21.651 -3.337 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.493 21.512 -3.812 1.00 0.00 H new ATOM 0 HG13 VAL A 39 14.316 22.247 -4.927 1.00 0.00 H new ATOM 0 HG21 VAL A 39 12.077 20.205 -4.366 1.00 0.00 H new ATOM 0 HG22 VAL A 39 12.534 20.732 -6.003 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.533 19.000 -5.594 1.00 0.00 H new ATOM 616 N ALA A 40 17.114 18.935 -4.894 1.00 0.00 N ATOM 617 CA ALA A 40 18.487 18.940 -4.404 1.00 0.00 C ATOM 618 C ALA A 40 19.473 19.085 -5.557 1.00 0.00 C ATOM 619 O ALA A 40 20.493 19.763 -5.433 1.00 0.00 O ATOM 620 CB ALA A 40 18.772 17.665 -3.622 1.00 0.00 C ATOM 0 H ALA A 40 16.613 18.062 -4.726 1.00 0.00 H new ATOM 0 HA ALA A 40 18.610 19.795 -3.740 1.00 0.00 H new ATOM 0 HB1 ALA A 40 19.801 17.681 -3.262 1.00 0.00 H new ATOM 0 HB2 ALA A 40 18.091 17.599 -2.773 1.00 0.00 H new ATOM 0 HB3 ALA A 40 18.628 16.801 -4.270 1.00 0.00 H new ATOM 626 N ALA A 41 19.163 18.438 -6.674 1.00 0.00 N ATOM 627 CA ALA A 41 20.020 18.492 -7.851 1.00 0.00 C ATOM 628 C ALA A 41 20.018 19.886 -8.468 1.00 0.00 C ATOM 629 O ALA A 41 21.070 20.420 -8.822 1.00 0.00 O ATOM 630 CB ALA A 41 19.574 17.459 -8.877 1.00 0.00 C ATOM 0 H ALA A 41 18.324 17.870 -6.789 1.00 0.00 H new ATOM 0 HA ALA A 41 21.039 18.262 -7.539 1.00 0.00 H new ATOM 0 HB1 ALA A 41 20.223 17.511 -9.751 1.00 0.00 H new ATOM 0 HB2 ALA A 41 19.633 16.462 -8.439 1.00 0.00 H new ATOM 0 HB3 ALA A 41 18.546 17.663 -9.176 1.00 0.00 H new ATOM 636 N THR A 42 18.833 20.469 -8.595 1.00 0.00 N ATOM 637 CA THR A 42 18.691 21.800 -9.170 1.00 0.00 C ATOM 638 C THR A 42 19.321 22.864 -8.272 1.00 0.00 C ATOM 639 O THR A 42 20.075 23.709 -8.798 1.00 0.00 O ATOM 640 CB THR A 42 17.209 22.145 -9.413 1.00 0.00 C ATOM 641 OG1 THR A 42 16.437 21.842 -8.244 1.00 0.00 O ATOM 642 CG2 THR A 42 16.660 21.373 -10.605 1.00 0.00 C ATOM 643 OXT THR A 42 19.046 22.848 -7.054 1.00 0.00 O ATOM 0 H THR A 42 17.954 20.039 -8.307 1.00 0.00 H new ATOM 0 HA THR A 42 19.215 21.792 -10.126 1.00 0.00 H new ATOM 0 HB THR A 42 17.138 23.211 -9.628 1.00 0.00 H new ATOM 0 HG1 THR A 42 17.035 21.740 -7.474 1.00 0.00 H new ATOM 0 HG21 THR A 42 15.612 21.634 -10.756 1.00 0.00 H new ATOM 0 HG22 THR A 42 17.230 21.629 -11.498 1.00 0.00 H new ATOM 0 HG23 THR A 42 16.744 20.303 -10.415 1.00 0.00 H new TER 651 THR A 42