USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 460 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 GLN : amide:sc= 1.08 K(o=2.2,f=-4.6) USER MOD Set 1.2: A 48 LYS NZ :NH3+ 180:sc= 1.16 (180deg=-0.0247) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -114:sc= 1.35 (180deg=0.825) USER MOD Single : A 25 LYS NZ :NH3+ -121:sc= 0.206 (180deg=0.0185) USER MOD Single : A 31 GLN : amide:sc= 0.525 K(o=0.53,f=-3.6!) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS :FLIP no HD1:sc= -0.0364 F(o=-2,f=-0.036) USER MOD Single : A 43 ASN : amide:sc= -0.376 X(o=-0.38,f=-0.065) USER MOD Single : A 47 ASN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= -0.0708 USER MOD Single : A 53 LYS NZ :NH3+ 147:sc= 0.167 (180deg=-0.134) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 9:sc= 0.831 USER MOD Single : A 59 THR OG1 : rot -140:sc= 0.00842 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 LYS NZ :NH3+ -166:sc= -0.035 (180deg=-0.24) USER MOD Single : A 74 THR OG1 : rot 35:sc= 1.05 USER MOD Single : A 75 TYR OH : rot 4:sc= 1.22 USER MOD Single : A 76 GLN : amide:sc= -0.724 X(o=-0.72,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 19 2.170 0.269 -0.402 1.00 33.43 N ATOM 2 CA LYS A 19 1.083 -0.397 -1.158 1.00 2.13 C ATOM 3 C LYS A 19 -0.045 0.589 -1.447 1.00 33.33 C ATOM 4 O LYS A 19 -0.214 1.563 -0.712 1.00 21.32 O ATOM 5 CB LYS A 19 0.523 -1.592 -0.375 1.00 44.12 C ATOM 6 CG LYS A 19 -0.297 -1.197 0.843 1.00 43.44 C ATOM 7 CD LYS A 19 -1.138 -2.354 1.354 1.00 74.42 C ATOM 8 CE LYS A 19 -2.209 -1.881 2.324 1.00 73.33 C ATOM 9 NZ LYS A 19 -1.649 -1.422 3.621 1.00 13.41 N ATOM 0 HA LYS A 19 1.502 -0.755 -2.098 1.00 2.13 H new ATOM 0 HB2 LYS A 19 -0.098 -2.192 -1.040 1.00 44.12 H new ATOM 0 HB3 LYS A 19 1.351 -2.225 -0.055 1.00 44.12 H new ATOM 0 HG2 LYS A 19 0.369 -0.854 1.635 1.00 43.44 H new ATOM 0 HG3 LYS A 19 -0.947 -0.360 0.588 1.00 43.44 H new ATOM 0 HD2 LYS A 19 -1.608 -2.863 0.512 1.00 74.42 H new ATOM 0 HD3 LYS A 19 -0.495 -3.082 1.848 1.00 74.42 H new ATOM 0 HE2 LYS A 19 -2.772 -1.066 1.868 1.00 73.33 H new ATOM 0 HE3 LYS A 19 -2.913 -2.693 2.505 1.00 73.33 H new ATOM 0 HZ1 LYS A 19 -2.423 -1.111 4.243 1.00 13.41 H new ATOM 0 HZ2 LYS A 19 -1.134 -2.204 4.073 1.00 13.41 H new ATOM 0 HZ3 LYS A 19 -0.997 -0.628 3.456 1.00 13.41 H new ATOM 25 N ASP A 20 -0.792 0.326 -2.524 1.00 23.24 N ATOM 26 CA ASP A 20 -1.988 1.103 -2.894 1.00 4.20 C ATOM 27 C ASP A 20 -1.828 2.597 -2.650 1.00 65.25 C ATOM 28 O ASP A 20 -2.446 3.155 -1.742 1.00 25.33 O ATOM 29 CB ASP A 20 -3.224 0.600 -2.147 1.00 32.53 C ATOM 30 CG ASP A 20 -3.806 -0.653 -2.756 1.00 51.21 C ATOM 31 OD1 ASP A 20 -4.506 -0.549 -3.784 1.00 2.41 O ATOM 32 OD2 ASP A 20 -3.582 -1.750 -2.203 1.00 43.44 O ATOM 0 H ASP A 20 -0.586 -0.436 -3.170 1.00 23.24 H new ATOM 0 HA ASP A 20 -2.117 0.954 -3.966 1.00 4.20 H new ATOM 0 HB2 ASP A 20 -2.960 0.405 -1.108 1.00 32.53 H new ATOM 0 HB3 ASP A 20 -3.983 1.382 -2.142 1.00 32.53 H new ATOM 37 N LYS A 21 -0.981 3.234 -3.434 1.00 61.41 N ATOM 38 CA LYS A 21 -0.803 4.672 -3.346 1.00 4.30 C ATOM 39 C LYS A 21 -1.049 5.307 -4.704 1.00 61.11 C ATOM 40 O LYS A 21 -0.453 4.903 -5.704 1.00 23.31 O ATOM 41 CB LYS A 21 0.599 5.011 -2.829 1.00 13.44 C ATOM 42 CG LYS A 21 0.816 4.615 -1.376 1.00 31.52 C ATOM 43 CD LYS A 21 -0.088 5.411 -0.445 1.00 42.51 C ATOM 44 CE LYS A 21 0.009 4.923 0.990 1.00 63.10 C ATOM 45 NZ LYS A 21 -0.620 3.588 1.174 1.00 32.43 N ATOM 0 H LYS A 21 -0.404 2.779 -4.141 1.00 61.41 H new ATOM 0 HA LYS A 21 -1.527 5.075 -2.638 1.00 4.30 H new ATOM 0 HB2 LYS A 21 1.340 4.507 -3.450 1.00 13.44 H new ATOM 0 HB3 LYS A 21 0.769 6.082 -2.936 1.00 13.44 H new ATOM 0 HG2 LYS A 21 0.620 3.550 -1.254 1.00 31.52 H new ATOM 0 HG3 LYS A 21 1.858 4.780 -1.104 1.00 31.52 H new ATOM 0 HD2 LYS A 21 0.183 6.466 -0.489 1.00 42.51 H new ATOM 0 HD3 LYS A 21 -1.120 5.333 -0.786 1.00 42.51 H new ATOM 0 HE2 LYS A 21 1.057 4.872 1.284 1.00 63.10 H new ATOM 0 HE3 LYS A 21 -0.473 5.644 1.650 1.00 63.10 H new ATOM 0 HZ1 LYS A 21 -1.453 3.679 1.791 1.00 32.43 H new ATOM 0 HZ2 LYS A 21 -0.913 3.212 0.250 1.00 32.43 H new ATOM 0 HZ3 LYS A 21 0.065 2.939 1.611 1.00 32.43 H new ATOM 59 N ASP A 22 -1.943 6.285 -4.735 1.00 52.10 N ATOM 60 CA ASP A 22 -2.316 6.949 -5.976 1.00 64.22 C ATOM 61 C ASP A 22 -1.162 7.804 -6.470 1.00 35.25 C ATOM 62 O ASP A 22 -0.888 8.870 -5.917 1.00 32.34 O ATOM 63 CB ASP A 22 -3.553 7.836 -5.771 1.00 20.23 C ATOM 64 CG ASP A 22 -4.768 7.080 -5.265 1.00 2.30 C ATOM 65 OD1 ASP A 22 -4.810 6.750 -4.058 1.00 4.42 O ATOM 66 OD2 ASP A 22 -5.697 6.835 -6.063 1.00 34.13 O ATOM 0 H ASP A 22 -2.426 6.638 -3.909 1.00 52.10 H new ATOM 0 HA ASP A 22 -2.552 6.183 -6.715 1.00 64.22 H new ATOM 0 HB2 ASP A 22 -3.308 8.628 -5.063 1.00 20.23 H new ATOM 0 HB3 ASP A 22 -3.804 8.319 -6.716 1.00 20.23 H new ATOM 71 N LEU A 23 -0.486 7.339 -7.508 1.00 5.13 N ATOM 72 CA LEU A 23 0.658 8.060 -8.040 1.00 43.42 C ATOM 73 C LEU A 23 0.231 8.925 -9.216 1.00 64.34 C ATOM 74 O LEU A 23 0.318 10.150 -9.169 1.00 63.13 O ATOM 75 CB LEU A 23 1.753 7.087 -8.492 1.00 12.41 C ATOM 76 CG LEU A 23 3.104 7.744 -8.800 1.00 25.44 C ATOM 77 CD1 LEU A 23 3.796 8.181 -7.517 1.00 61.11 C ATOM 78 CD2 LEU A 23 3.993 6.802 -9.594 1.00 40.21 C ATOM 0 H LEU A 23 -0.708 6.471 -7.996 1.00 5.13 H new ATOM 0 HA LEU A 23 1.057 8.694 -7.248 1.00 43.42 H new ATOM 0 HB2 LEU A 23 1.898 6.337 -7.715 1.00 12.41 H new ATOM 0 HB3 LEU A 23 1.408 6.561 -9.382 1.00 12.41 H new ATOM 0 HG LEU A 23 2.919 8.630 -9.407 1.00 25.44 H new ATOM 0 HD11 LEU A 23 4.752 8.644 -7.759 1.00 61.11 H new ATOM 0 HD12 LEU A 23 3.167 8.900 -6.991 1.00 61.11 H new ATOM 0 HD13 LEU A 23 3.965 7.312 -6.880 1.00 61.11 H new ATOM 0 HD21 LEU A 23 4.946 7.289 -9.801 1.00 40.21 H new ATOM 0 HD22 LEU A 23 4.167 5.894 -9.017 1.00 40.21 H new ATOM 0 HD23 LEU A 23 3.504 6.546 -10.534 1.00 40.21 H new ATOM 90 N LEU A 24 -0.273 8.278 -10.255 1.00 23.21 N ATOM 91 CA LEU A 24 -0.665 8.968 -11.470 1.00 15.53 C ATOM 92 C LEU A 24 -2.165 8.832 -11.673 1.00 53.41 C ATOM 93 O LEU A 24 -2.723 7.755 -11.490 1.00 42.44 O ATOM 94 CB LEU A 24 0.082 8.374 -12.671 1.00 54.43 C ATOM 95 CG LEU A 24 1.610 8.411 -12.584 1.00 62.51 C ATOM 96 CD1 LEU A 24 2.216 7.620 -13.729 1.00 73.32 C ATOM 97 CD2 LEU A 24 2.129 9.845 -12.596 1.00 71.05 C ATOM 0 H LEU A 24 -0.420 7.269 -10.279 1.00 23.21 H new ATOM 0 HA LEU A 24 -0.410 10.024 -11.382 1.00 15.53 H new ATOM 0 HB2 LEU A 24 -0.232 7.338 -12.795 1.00 54.43 H new ATOM 0 HB3 LEU A 24 -0.226 8.910 -13.569 1.00 54.43 H new ATOM 0 HG LEU A 24 1.908 7.956 -11.640 1.00 62.51 H new ATOM 0 HD11 LEU A 24 3.303 7.652 -13.658 1.00 73.32 H new ATOM 0 HD12 LEU A 24 1.879 6.585 -13.674 1.00 73.32 H new ATOM 0 HD13 LEU A 24 1.901 8.054 -14.678 1.00 73.32 H new ATOM 0 HD21 LEU A 24 3.217 9.839 -12.533 1.00 71.05 H new ATOM 0 HD22 LEU A 24 1.822 10.335 -13.520 1.00 71.05 H new ATOM 0 HD23 LEU A 24 1.719 10.387 -11.744 1.00 71.05 H new ATOM 109 N LYS A 25 -2.818 9.914 -12.057 1.00 34.24 N ATOM 110 CA LYS A 25 -4.261 9.884 -12.230 1.00 55.32 C ATOM 111 C LYS A 25 -4.623 10.075 -13.694 1.00 75.22 C ATOM 112 O LYS A 25 -4.351 11.124 -14.277 1.00 51.10 O ATOM 113 CB LYS A 25 -4.950 10.961 -11.375 1.00 34.31 C ATOM 114 CG LYS A 25 -4.832 10.751 -9.868 1.00 43.41 C ATOM 115 CD LYS A 25 -3.464 11.147 -9.334 1.00 44.42 C ATOM 116 CE LYS A 25 -3.384 10.970 -7.827 1.00 14.54 C ATOM 117 NZ LYS A 25 -2.099 11.477 -7.275 1.00 41.13 N ATOM 0 H LYS A 25 -2.380 10.814 -12.253 1.00 34.24 H new ATOM 0 HA LYS A 25 -4.615 8.908 -11.898 1.00 55.32 H new ATOM 0 HB2 LYS A 25 -4.525 11.933 -11.627 1.00 34.31 H new ATOM 0 HB3 LYS A 25 -6.006 10.996 -11.642 1.00 34.31 H new ATOM 0 HG2 LYS A 25 -5.600 11.335 -9.361 1.00 43.41 H new ATOM 0 HG3 LYS A 25 -5.021 9.703 -9.634 1.00 43.41 H new ATOM 0 HD2 LYS A 25 -2.695 10.542 -9.814 1.00 44.42 H new ATOM 0 HD3 LYS A 25 -3.258 12.186 -9.591 1.00 44.42 H new ATOM 0 HE2 LYS A 25 -4.214 11.496 -7.355 1.00 14.54 H new ATOM 0 HE3 LYS A 25 -3.494 9.914 -7.579 1.00 14.54 H new ATOM 0 HZ1 LYS A 25 -1.601 10.704 -6.789 1.00 41.13 H new ATOM 0 HZ2 LYS A 25 -1.507 11.838 -8.050 1.00 41.13 H new ATOM 0 HZ3 LYS A 25 -2.290 12.244 -6.599 1.00 41.13 H new ATOM 131 N GLY A 26 -5.220 9.052 -14.286 1.00 2.22 N ATOM 132 CA GLY A 26 -5.677 9.146 -15.659 1.00 45.33 C ATOM 133 C GLY A 26 -4.614 8.767 -16.672 1.00 31.12 C ATOM 134 O GLY A 26 -4.932 8.452 -17.818 1.00 74.35 O ATOM 0 H GLY A 26 -5.398 8.153 -13.838 1.00 2.22 H new ATOM 0 HA2 GLY A 26 -6.543 8.498 -15.792 1.00 45.33 H new ATOM 0 HA3 GLY A 26 -6.009 10.165 -15.855 1.00 45.33 H new ATOM 138 N LEU A 27 -3.354 8.795 -16.256 1.00 62.11 N ATOM 139 CA LEU A 27 -2.249 8.479 -17.154 1.00 15.14 C ATOM 140 C LEU A 27 -2.268 7.008 -17.546 1.00 24.43 C ATOM 141 O LEU A 27 -2.539 6.135 -16.717 1.00 53.43 O ATOM 142 CB LEU A 27 -0.895 8.829 -16.518 1.00 75.10 C ATOM 143 CG LEU A 27 -0.532 10.320 -16.486 1.00 3.35 C ATOM 144 CD1 LEU A 27 -1.337 11.060 -15.428 1.00 22.32 C ATOM 145 CD2 LEU A 27 0.959 10.495 -16.236 1.00 11.30 C ATOM 0 H LEU A 27 -3.072 9.033 -15.305 1.00 62.11 H new ATOM 0 HA LEU A 27 -2.378 9.085 -18.051 1.00 15.14 H new ATOM 0 HB2 LEU A 27 -0.888 8.452 -15.495 1.00 75.10 H new ATOM 0 HB3 LEU A 27 -0.113 8.297 -17.060 1.00 75.10 H new ATOM 0 HG LEU A 27 -0.780 10.748 -17.457 1.00 3.35 H new ATOM 0 HD11 LEU A 27 -1.058 12.114 -15.429 1.00 22.32 H new ATOM 0 HD12 LEU A 27 -2.400 10.966 -15.648 1.00 22.32 H new ATOM 0 HD13 LEU A 27 -1.130 10.631 -14.447 1.00 22.32 H new ATOM 0 HD21 LEU A 27 1.202 11.557 -16.216 1.00 11.30 H new ATOM 0 HD22 LEU A 27 1.223 10.044 -15.279 1.00 11.30 H new ATOM 0 HD23 LEU A 27 1.521 10.009 -17.034 1.00 11.30 H new ATOM 157 N ASP A 28 -1.993 6.745 -18.814 1.00 71.15 N ATOM 158 CA ASP A 28 -1.933 5.380 -19.318 1.00 65.24 C ATOM 159 C ASP A 28 -0.541 4.803 -19.071 1.00 12.52 C ATOM 160 O ASP A 28 0.392 5.544 -18.758 1.00 55.53 O ATOM 161 CB ASP A 28 -2.267 5.355 -20.815 1.00 34.33 C ATOM 162 CG ASP A 28 -2.409 3.946 -21.358 1.00 42.21 C ATOM 163 OD1 ASP A 28 -1.394 3.364 -21.792 1.00 12.34 O ATOM 164 OD2 ASP A 28 -3.537 3.410 -21.336 1.00 71.33 O ATOM 0 H ASP A 28 -1.807 7.461 -19.516 1.00 71.15 H new ATOM 0 HA ASP A 28 -2.667 4.769 -18.792 1.00 65.24 H new ATOM 0 HB2 ASP A 28 -3.195 5.901 -20.986 1.00 34.33 H new ATOM 0 HB3 ASP A 28 -1.484 5.876 -21.367 1.00 34.33 H new ATOM 169 N GLN A 29 -0.388 3.493 -19.216 1.00 3.24 N ATOM 170 CA GLN A 29 0.902 2.860 -18.991 1.00 60.01 C ATOM 171 C GLN A 29 1.892 3.217 -20.094 1.00 53.45 C ATOM 172 O GLN A 29 3.098 3.043 -19.926 1.00 52.45 O ATOM 173 CB GLN A 29 0.776 1.344 -18.830 1.00 53.14 C ATOM 174 CG GLN A 29 -0.045 0.656 -19.905 1.00 22.41 C ATOM 175 CD GLN A 29 -0.162 -0.837 -19.656 1.00 41.32 C ATOM 176 OE1 GLN A 29 -0.081 -1.294 -18.512 1.00 34.14 O ATOM 177 NE2 GLN A 29 -0.372 -1.605 -20.710 1.00 44.23 N ATOM 0 H GLN A 29 -1.135 2.854 -19.486 1.00 3.24 H new ATOM 0 HA GLN A 29 1.291 3.251 -18.051 1.00 60.01 H new ATOM 0 HB2 GLN A 29 1.776 0.909 -18.822 1.00 53.14 H new ATOM 0 HB3 GLN A 29 0.328 1.132 -17.859 1.00 53.14 H new ATOM 0 HG2 GLN A 29 -1.041 1.098 -19.940 1.00 22.41 H new ATOM 0 HG3 GLN A 29 0.414 0.827 -20.879 1.00 22.41 H new ATOM 0 HE21 GLN A 29 -0.433 -1.190 -21.640 1.00 44.23 H new ATOM 0 HE22 GLN A 29 -0.473 -2.613 -20.594 1.00 44.23 H new ATOM 186 N GLU A 30 1.381 3.713 -21.221 1.00 31.14 N ATOM 187 CA GLU A 30 2.241 4.288 -22.253 1.00 31.51 C ATOM 188 C GLU A 30 3.059 5.433 -21.659 1.00 44.12 C ATOM 189 O GLU A 30 4.251 5.572 -21.924 1.00 75.23 O ATOM 190 CB GLU A 30 1.414 4.811 -23.431 1.00 34.45 C ATOM 191 CG GLU A 30 0.657 3.735 -24.191 1.00 1.23 C ATOM 192 CD GLU A 30 1.565 2.682 -24.787 1.00 21.01 C ATOM 193 OE1 GLU A 30 2.436 3.035 -25.614 1.00 74.11 O ATOM 194 OE2 GLU A 30 1.409 1.495 -24.436 1.00 44.45 O ATOM 0 H GLU A 30 0.385 3.728 -21.441 1.00 31.14 H new ATOM 0 HA GLU A 30 2.906 3.506 -22.618 1.00 31.51 H new ATOM 0 HB2 GLU A 30 0.701 5.547 -23.060 1.00 34.45 H new ATOM 0 HB3 GLU A 30 2.077 5.330 -24.123 1.00 34.45 H new ATOM 0 HG2 GLU A 30 -0.054 3.255 -23.519 1.00 1.23 H new ATOM 0 HG3 GLU A 30 0.078 4.201 -24.988 1.00 1.23 H new ATOM 201 N GLN A 31 2.399 6.235 -20.834 1.00 42.54 N ATOM 202 CA GLN A 31 3.037 7.364 -20.171 1.00 13.45 C ATOM 203 C GLN A 31 3.764 6.890 -18.918 1.00 11.41 C ATOM 204 O GLN A 31 4.846 7.378 -18.586 1.00 12.33 O ATOM 205 CB GLN A 31 1.985 8.410 -19.802 1.00 43.42 C ATOM 206 CG GLN A 31 1.159 8.881 -20.987 1.00 52.10 C ATOM 207 CD GLN A 31 -0.052 9.690 -20.569 1.00 65.33 C ATOM 208 OE1 GLN A 31 -1.127 9.136 -20.333 1.00 55.33 O ATOM 209 NE2 GLN A 31 0.108 11.002 -20.473 1.00 51.40 N ATOM 0 H GLN A 31 1.411 6.122 -20.606 1.00 42.54 H new ATOM 0 HA GLN A 31 3.762 7.813 -20.850 1.00 13.45 H new ATOM 0 HB2 GLN A 31 1.318 7.993 -19.047 1.00 43.42 H new ATOM 0 HB3 GLN A 31 2.481 9.269 -19.350 1.00 43.42 H new ATOM 0 HG2 GLN A 31 1.785 9.484 -21.644 1.00 52.10 H new ATOM 0 HG3 GLN A 31 0.832 8.016 -21.564 1.00 52.10 H new ATOM 0 HE21 GLN A 31 1.015 11.421 -20.677 1.00 51.40 H new ATOM 0 HE22 GLN A 31 -0.676 11.592 -20.195 1.00 51.40 H new ATOM 218 N ALA A 32 3.162 5.922 -18.233 1.00 74.32 N ATOM 219 CA ALA A 32 3.746 5.354 -17.023 1.00 23.31 C ATOM 220 C ALA A 32 5.058 4.636 -17.323 1.00 55.10 C ATOM 221 O ALA A 32 5.862 4.407 -16.424 1.00 5.41 O ATOM 222 CB ALA A 32 2.769 4.407 -16.350 1.00 30.42 C ATOM 0 H ALA A 32 2.266 5.513 -18.497 1.00 74.32 H new ATOM 0 HA ALA A 32 3.961 6.178 -16.342 1.00 23.31 H new ATOM 0 HB1 ALA A 32 3.224 3.994 -15.450 1.00 30.42 H new ATOM 0 HB2 ALA A 32 1.862 4.949 -16.082 1.00 30.42 H new ATOM 0 HB3 ALA A 32 2.518 3.596 -17.034 1.00 30.42 H new ATOM 228 N ASN A 33 5.260 4.272 -18.587 1.00 12.25 N ATOM 229 CA ASN A 33 6.518 3.673 -19.028 1.00 12.34 C ATOM 230 C ASN A 33 7.687 4.594 -18.696 1.00 61.43 C ATOM 231 O ASN A 33 8.716 4.150 -18.198 1.00 30.13 O ATOM 232 CB ASN A 33 6.484 3.385 -20.537 1.00 53.32 C ATOM 233 CG ASN A 33 7.829 2.925 -21.080 1.00 63.43 C ATOM 234 OD1 ASN A 33 8.646 3.736 -21.520 1.00 2.01 O ATOM 235 ND2 ASN A 33 8.073 1.622 -21.049 1.00 25.40 N ATOM 0 H ASN A 33 4.566 4.382 -19.327 1.00 12.25 H new ATOM 0 HA ASN A 33 6.651 2.729 -18.500 1.00 12.34 H new ATOM 0 HB2 ASN A 33 5.735 2.620 -20.739 1.00 53.32 H new ATOM 0 HB3 ASN A 33 6.172 4.285 -21.067 1.00 53.32 H new ATOM 0 HD21 ASN A 33 8.961 1.261 -21.397 1.00 25.40 H new ATOM 0 HD22 ASN A 33 7.372 0.981 -20.677 1.00 25.40 H new ATOM 242 N GLU A 34 7.502 5.881 -18.956 1.00 21.20 N ATOM 243 CA GLU A 34 8.522 6.882 -18.662 1.00 12.42 C ATOM 244 C GLU A 34 8.664 7.061 -17.157 1.00 54.42 C ATOM 245 O GLU A 34 9.750 7.329 -16.642 1.00 10.04 O ATOM 246 CB GLU A 34 8.141 8.212 -19.312 1.00 21.41 C ATOM 247 CG GLU A 34 7.998 8.121 -20.821 1.00 20.54 C ATOM 248 CD GLU A 34 7.374 9.359 -21.427 1.00 61.54 C ATOM 249 OE1 GLU A 34 7.955 10.454 -21.287 1.00 1.40 O ATOM 250 OE2 GLU A 34 6.295 9.243 -22.049 1.00 34.43 O ATOM 0 H GLU A 34 6.651 6.259 -19.372 1.00 21.20 H new ATOM 0 HA GLU A 34 9.477 6.545 -19.066 1.00 12.42 H new ATOM 0 HB2 GLU A 34 7.201 8.562 -18.885 1.00 21.41 H new ATOM 0 HB3 GLU A 34 8.898 8.958 -19.070 1.00 21.41 H new ATOM 0 HG2 GLU A 34 8.980 7.960 -21.265 1.00 20.54 H new ATOM 0 HG3 GLU A 34 7.389 7.253 -21.072 1.00 20.54 H new ATOM 257 N VAL A 35 7.550 6.890 -16.461 1.00 44.31 N ATOM 258 CA VAL A 35 7.504 7.048 -15.017 1.00 74.13 C ATOM 259 C VAL A 35 8.230 5.907 -14.309 1.00 62.23 C ATOM 260 O VAL A 35 9.096 6.138 -13.473 1.00 35.31 O ATOM 261 CB VAL A 35 6.042 7.124 -14.532 1.00 60.42 C ATOM 262 CG1 VAL A 35 5.964 7.156 -13.014 1.00 35.44 C ATOM 263 CG2 VAL A 35 5.356 8.342 -15.130 1.00 20.45 C ATOM 0 H VAL A 35 6.655 6.638 -16.881 1.00 44.31 H new ATOM 0 HA VAL A 35 8.013 7.979 -14.768 1.00 74.13 H new ATOM 0 HB VAL A 35 5.524 6.226 -14.870 1.00 60.42 H new ATOM 0 HG11 VAL A 35 4.920 7.210 -12.704 1.00 35.44 H new ATOM 0 HG12 VAL A 35 6.417 6.252 -12.607 1.00 35.44 H new ATOM 0 HG13 VAL A 35 6.499 8.029 -12.641 1.00 35.44 H new ATOM 0 HG21 VAL A 35 4.324 8.386 -14.781 1.00 20.45 H new ATOM 0 HG22 VAL A 35 5.883 9.245 -14.821 1.00 20.45 H new ATOM 0 HG23 VAL A 35 5.369 8.269 -16.218 1.00 20.45 H new ATOM 273 N ILE A 36 7.891 4.675 -14.658 1.00 50.21 N ATOM 274 CA ILE A 36 8.496 3.518 -14.014 1.00 72.31 C ATOM 275 C ILE A 36 9.959 3.366 -14.439 1.00 74.51 C ATOM 276 O ILE A 36 10.771 2.789 -13.713 1.00 60.33 O ATOM 277 CB ILE A 36 7.707 2.218 -14.312 1.00 5.45 C ATOM 278 CG1 ILE A 36 8.209 1.070 -13.430 1.00 44.34 C ATOM 279 CG2 ILE A 36 7.814 1.845 -15.786 1.00 75.12 C ATOM 280 CD1 ILE A 36 7.332 -0.164 -13.481 1.00 22.41 C ATOM 0 H ILE A 36 7.205 4.451 -15.379 1.00 50.21 H new ATOM 0 HA ILE A 36 8.460 3.687 -12.938 1.00 72.31 H new ATOM 0 HB ILE A 36 6.657 2.397 -14.081 1.00 5.45 H new ATOM 0 HG12 ILE A 36 9.219 0.800 -13.739 1.00 44.34 H new ATOM 0 HG13 ILE A 36 8.273 1.417 -12.399 1.00 44.34 H new ATOM 0 HG21 ILE A 36 7.252 0.929 -15.971 1.00 75.12 H new ATOM 0 HG22 ILE A 36 7.406 2.651 -16.396 1.00 75.12 H new ATOM 0 HG23 ILE A 36 8.861 1.688 -16.046 1.00 75.12 H new ATOM 0 HD11 ILE A 36 7.749 -0.934 -12.832 1.00 22.41 H new ATOM 0 HD12 ILE A 36 6.327 0.090 -13.143 1.00 22.41 H new ATOM 0 HD13 ILE A 36 7.287 -0.537 -14.504 1.00 22.41 H new ATOM 292 N ALA A 37 10.293 3.916 -15.606 1.00 14.12 N ATOM 293 CA ALA A 37 11.658 3.864 -16.114 1.00 3.45 C ATOM 294 C ALA A 37 12.618 4.605 -15.190 1.00 44.21 C ATOM 295 O ALA A 37 13.701 4.107 -14.879 1.00 21.12 O ATOM 296 CB ALA A 37 11.727 4.441 -17.522 1.00 11.23 C ATOM 0 H ALA A 37 9.635 4.402 -16.215 1.00 14.12 H new ATOM 0 HA ALA A 37 11.962 2.818 -16.149 1.00 3.45 H new ATOM 0 HB1 ALA A 37 12.754 4.394 -17.885 1.00 11.23 H new ATOM 0 HB2 ALA A 37 11.081 3.864 -18.184 1.00 11.23 H new ATOM 0 HB3 ALA A 37 11.395 5.479 -17.506 1.00 11.23 H new ATOM 302 N VAL A 38 12.216 5.789 -14.736 1.00 50.02 N ATOM 303 CA VAL A 38 13.067 6.580 -13.858 1.00 32.21 C ATOM 304 C VAL A 38 13.206 5.893 -12.499 1.00 41.40 C ATOM 305 O VAL A 38 14.250 5.973 -11.853 1.00 14.22 O ATOM 306 CB VAL A 38 12.549 8.035 -13.687 1.00 43.13 C ATOM 307 CG1 VAL A 38 11.284 8.092 -12.850 1.00 62.13 C ATOM 308 CG2 VAL A 38 13.627 8.917 -13.083 1.00 64.43 C ATOM 0 H VAL A 38 11.317 6.216 -14.959 1.00 50.02 H new ATOM 0 HA VAL A 38 14.048 6.647 -14.328 1.00 32.21 H new ATOM 0 HB VAL A 38 12.301 8.411 -14.680 1.00 43.13 H new ATOM 0 HG11 VAL A 38 10.956 9.127 -12.756 1.00 62.13 H new ATOM 0 HG12 VAL A 38 10.502 7.506 -13.333 1.00 62.13 H new ATOM 0 HG13 VAL A 38 11.484 7.683 -11.860 1.00 62.13 H new ATOM 0 HG21 VAL A 38 13.246 9.932 -12.971 1.00 64.43 H new ATOM 0 HG22 VAL A 38 13.912 8.526 -12.106 1.00 64.43 H new ATOM 0 HG23 VAL A 38 14.498 8.927 -13.738 1.00 64.43 H new ATOM 318 N LEU A 39 12.161 5.182 -12.089 1.00 0.33 N ATOM 319 CA LEU A 39 12.199 4.413 -10.851 1.00 40.22 C ATOM 320 C LEU A 39 13.230 3.296 -10.951 1.00 13.12 C ATOM 321 O LEU A 39 14.077 3.136 -10.068 1.00 62.22 O ATOM 322 CB LEU A 39 10.821 3.823 -10.528 1.00 55.25 C ATOM 323 CG LEU A 39 9.927 4.685 -9.631 1.00 74.11 C ATOM 324 CD1 LEU A 39 9.595 6.009 -10.295 1.00 71.01 C ATOM 325 CD2 LEU A 39 8.655 3.937 -9.273 1.00 45.30 C ATOM 0 H LEU A 39 11.278 5.122 -12.596 1.00 0.33 H new ATOM 0 HA LEU A 39 12.483 5.089 -10.045 1.00 40.22 H new ATOM 0 HB2 LEU A 39 10.296 3.639 -11.465 1.00 55.25 H new ATOM 0 HB3 LEU A 39 10.963 2.855 -10.047 1.00 55.25 H new ATOM 0 HG LEU A 39 10.477 4.898 -8.715 1.00 74.11 H new ATOM 0 HD11 LEU A 39 8.959 6.598 -9.634 1.00 71.01 H new ATOM 0 HD12 LEU A 39 10.516 6.556 -10.496 1.00 71.01 H new ATOM 0 HD13 LEU A 39 9.071 5.824 -11.233 1.00 71.01 H new ATOM 0 HD21 LEU A 39 8.032 4.564 -8.635 1.00 45.30 H new ATOM 0 HD22 LEU A 39 8.110 3.690 -10.184 1.00 45.30 H new ATOM 0 HD23 LEU A 39 8.910 3.020 -8.742 1.00 45.30 H new ATOM 337 N GLN A 40 13.164 2.540 -12.040 1.00 74.11 N ATOM 338 CA GLN A 40 14.084 1.431 -12.271 1.00 21.34 C ATOM 339 C GLN A 40 15.529 1.922 -12.299 1.00 31.04 C ATOM 340 O GLN A 40 16.424 1.286 -11.739 1.00 20.12 O ATOM 341 CB GLN A 40 13.740 0.726 -13.586 1.00 24.12 C ATOM 342 CG GLN A 40 14.600 -0.494 -13.871 1.00 53.23 C ATOM 343 CD GLN A 40 14.258 -1.150 -15.192 1.00 3.50 C ATOM 344 OE1 GLN A 40 13.119 -1.097 -15.652 1.00 60.52 O ATOM 345 NE2 GLN A 40 15.245 -1.769 -15.815 1.00 61.51 N ATOM 0 H GLN A 40 12.478 2.676 -12.783 1.00 74.11 H new ATOM 0 HA GLN A 40 13.979 0.722 -11.450 1.00 21.34 H new ATOM 0 HB2 GLN A 40 12.693 0.423 -13.562 1.00 24.12 H new ATOM 0 HB3 GLN A 40 13.848 1.435 -14.407 1.00 24.12 H new ATOM 0 HG2 GLN A 40 15.650 -0.201 -13.876 1.00 53.23 H new ATOM 0 HG3 GLN A 40 14.475 -1.219 -13.066 1.00 53.23 H new ATOM 0 HE21 GLN A 40 16.176 -1.790 -15.400 1.00 61.51 H new ATOM 0 HE22 GLN A 40 15.076 -2.225 -16.711 1.00 61.51 H new ATOM 354 N MET A 41 15.745 3.076 -12.919 1.00 73.22 N ATOM 355 CA MET A 41 17.088 3.632 -13.057 1.00 21.52 C ATOM 356 C MET A 41 17.587 4.243 -11.748 1.00 0.44 C ATOM 357 O MET A 41 18.726 4.701 -11.668 1.00 54.44 O ATOM 358 CB MET A 41 17.128 4.681 -14.171 1.00 42.35 C ATOM 359 CG MET A 41 16.943 4.096 -15.563 1.00 23.44 C ATOM 360 SD MET A 41 17.074 5.336 -16.869 1.00 11.21 S ATOM 361 CE MET A 41 16.864 4.307 -18.322 1.00 50.44 C ATOM 0 H MET A 41 15.008 3.646 -13.335 1.00 73.22 H new ATOM 0 HA MET A 41 17.752 2.808 -13.318 1.00 21.52 H new ATOM 0 HB2 MET A 41 16.349 5.421 -13.990 1.00 42.35 H new ATOM 0 HB3 MET A 41 18.082 5.206 -14.130 1.00 42.35 H new ATOM 0 HG2 MET A 41 17.691 3.321 -15.728 1.00 23.44 H new ATOM 0 HG3 MET A 41 15.967 3.615 -15.623 1.00 23.44 H new ATOM 0 HE1 MET A 41 16.920 4.926 -19.217 1.00 50.44 H new ATOM 0 HE2 MET A 41 17.652 3.554 -18.352 1.00 50.44 H new ATOM 0 HE3 MET A 41 15.893 3.814 -18.282 1.00 50.44 H new ATOM 371 N HIS A 42 16.737 4.268 -10.729 1.00 13.11 N ATOM 372 CA HIS A 42 17.154 4.736 -9.411 1.00 42.22 C ATOM 373 C HIS A 42 17.146 3.592 -8.400 1.00 15.22 C ATOM 374 O HIS A 42 17.283 3.814 -7.194 1.00 62.12 O ATOM 375 CB HIS A 42 16.276 5.894 -8.929 1.00 54.24 C ATOM 376 CG HIS A 42 16.616 7.209 -9.571 1.00 4.03 C ATOM 377 ND1 HIS A 42 15.963 7.943 -10.501 1.00 13.35 N flip ATOM 378 CD2 HIS A 42 17.765 7.912 -9.277 1.00 22.23 C flip ATOM 379 CE1 HIS A 42 16.721 9.061 -10.744 1.00 54.03 C flip ATOM 380 NE2 HIS A 42 17.800 9.019 -9.992 1.00 63.54 N flip ATOM 0 H HIS A 42 15.762 3.973 -10.787 1.00 13.11 H new ATOM 0 HA HIS A 42 18.175 5.107 -9.498 1.00 42.22 H new ATOM 0 HB2 HIS A 42 15.232 5.658 -9.133 1.00 54.24 H new ATOM 0 HB3 HIS A 42 16.375 5.990 -7.848 1.00 54.24 H new ATOM 0 HD2 HIS A 42 18.520 7.603 -8.570 1.00 22.23 H new ATOM 0 HE1 HIS A 42 16.472 9.848 -11.440 1.00 54.03 H new ATOM 0 HE2 HIS A 42 18.538 9.723 -9.967 1.00 63.54 H new ATOM 389 N ASN A 43 16.973 2.371 -8.915 1.00 62.22 N ATOM 390 CA ASN A 43 17.112 1.139 -8.126 1.00 14.30 C ATOM 391 C ASN A 43 16.067 1.059 -7.005 1.00 52.45 C ATOM 392 O ASN A 43 16.258 0.374 -5.999 1.00 4.34 O ATOM 393 CB ASN A 43 18.539 1.048 -7.558 1.00 11.24 C ATOM 394 CG ASN A 43 18.940 -0.367 -7.166 1.00 43.43 C ATOM 395 OD1 ASN A 43 19.408 -1.143 -7.999 1.00 52.51 O ATOM 396 ND2 ASN A 43 18.798 -0.701 -5.893 1.00 14.35 N ATOM 0 H ASN A 43 16.732 2.207 -9.892 1.00 62.22 H new ATOM 0 HA ASN A 43 16.934 0.289 -8.784 1.00 14.30 H new ATOM 0 HB2 ASN A 43 19.243 1.426 -8.300 1.00 11.24 H new ATOM 0 HB3 ASN A 43 18.617 1.696 -6.685 1.00 11.24 H new ATOM 0 HD21 ASN A 43 19.080 -1.628 -5.574 1.00 14.35 H new ATOM 0 HD22 ASN A 43 18.406 -0.031 -5.231 1.00 14.35 H new ATOM 403 N ILE A 44 14.944 1.732 -7.193 1.00 33.44 N ATOM 404 CA ILE A 44 13.871 1.697 -6.210 1.00 5.41 C ATOM 405 C ILE A 44 12.834 0.648 -6.604 1.00 62.21 C ATOM 406 O ILE A 44 12.679 0.331 -7.786 1.00 43.22 O ATOM 407 CB ILE A 44 13.193 3.080 -6.040 1.00 42.24 C ATOM 408 CG1 ILE A 44 12.187 3.045 -4.883 1.00 32.03 C ATOM 409 CG2 ILE A 44 12.509 3.505 -7.329 1.00 22.02 C ATOM 410 CD1 ILE A 44 11.476 4.359 -4.648 1.00 71.15 C ATOM 0 H ILE A 44 14.751 2.307 -8.013 1.00 33.44 H new ATOM 0 HA ILE A 44 14.313 1.430 -5.250 1.00 5.41 H new ATOM 0 HB ILE A 44 13.964 3.814 -5.805 1.00 42.24 H new ATOM 0 HG12 ILE A 44 11.445 2.272 -5.083 1.00 32.03 H new ATOM 0 HG13 ILE A 44 12.708 2.757 -3.970 1.00 32.03 H new ATOM 0 HG21 ILE A 44 12.039 4.478 -7.188 1.00 22.02 H new ATOM 0 HG22 ILE A 44 13.247 3.571 -8.128 1.00 22.02 H new ATOM 0 HG23 ILE A 44 11.749 2.771 -7.597 1.00 22.02 H new ATOM 0 HD11 ILE A 44 10.782 4.253 -3.814 1.00 71.15 H new ATOM 0 HD12 ILE A 44 12.208 5.132 -4.415 1.00 71.15 H new ATOM 0 HD13 ILE A 44 10.925 4.640 -5.545 1.00 71.15 H new ATOM 422 N GLU A 45 12.170 0.073 -5.611 1.00 72.12 N ATOM 423 CA GLU A 45 11.120 -0.906 -5.857 1.00 34.43 C ATOM 424 C GLU A 45 9.932 -0.250 -6.548 1.00 65.24 C ATOM 425 O GLU A 45 9.527 0.851 -6.182 1.00 11.31 O ATOM 426 CB GLU A 45 10.671 -1.551 -4.544 1.00 52.45 C ATOM 427 CG GLU A 45 11.785 -2.288 -3.826 1.00 15.52 C ATOM 428 CD GLU A 45 12.439 -3.334 -4.702 1.00 74.33 C ATOM 429 OE1 GLU A 45 11.886 -4.447 -4.824 1.00 12.53 O ATOM 430 OE2 GLU A 45 13.506 -3.046 -5.281 1.00 41.42 O ATOM 0 H GLU A 45 12.340 0.268 -4.624 1.00 72.12 H new ATOM 0 HA GLU A 45 11.521 -1.682 -6.509 1.00 34.43 H new ATOM 0 HB2 GLU A 45 10.272 -0.779 -3.886 1.00 52.45 H new ATOM 0 HB3 GLU A 45 9.857 -2.247 -4.749 1.00 52.45 H new ATOM 0 HG2 GLU A 45 12.537 -1.572 -3.496 1.00 15.52 H new ATOM 0 HG3 GLU A 45 11.384 -2.765 -2.932 1.00 15.52 H new ATOM 437 N ALA A 46 9.382 -0.926 -7.543 1.00 3.14 N ATOM 438 CA ALA A 46 8.277 -0.383 -8.318 1.00 35.23 C ATOM 439 C ALA A 46 7.195 -1.433 -8.518 1.00 52.02 C ATOM 440 O ALA A 46 7.452 -2.508 -9.057 1.00 64.21 O ATOM 441 CB ALA A 46 8.780 0.130 -9.660 1.00 51.33 C ATOM 0 H ALA A 46 9.684 -1.856 -7.835 1.00 3.14 H new ATOM 0 HA ALA A 46 7.843 0.451 -7.767 1.00 35.23 H new ATOM 0 HB1 ALA A 46 7.944 0.534 -10.231 1.00 51.33 H new ATOM 0 HB2 ALA A 46 9.520 0.913 -9.496 1.00 51.33 H new ATOM 0 HB3 ALA A 46 9.236 -0.690 -10.215 1.00 51.33 H new ATOM 447 N ASN A 47 5.993 -1.132 -8.059 1.00 3.45 N ATOM 448 CA ASN A 47 4.871 -2.043 -8.216 1.00 12.30 C ATOM 449 C ASN A 47 3.872 -1.483 -9.217 1.00 11.12 C ATOM 450 O ASN A 47 3.747 -0.268 -9.371 1.00 22.13 O ATOM 451 CB ASN A 47 4.177 -2.300 -6.875 1.00 34.13 C ATOM 452 CG ASN A 47 5.083 -2.945 -5.841 1.00 32.43 C ATOM 453 OD1 ASN A 47 6.061 -3.713 -6.294 1.00 53.40 O flip ATOM 454 ND2 ASN A 47 4.902 -2.752 -4.639 1.00 45.44 N flip ATOM 0 H ASN A 47 5.768 -0.263 -7.574 1.00 3.45 H new ATOM 0 HA ASN A 47 5.259 -2.991 -8.589 1.00 12.30 H new ATOM 0 HB2 ASN A 47 3.803 -1.355 -6.481 1.00 34.13 H new ATOM 0 HB3 ASN A 47 3.311 -2.942 -7.039 1.00 34.13 H new ATOM 0 HD21 ASN A 47 4.137 -2.153 -4.328 1.00 45.44 H new ATOM 0 HD22 ASN A 47 5.517 -3.191 -3.954 1.00 45.44 H new ATOM 461 N LYS A 48 3.156 -2.368 -9.885 1.00 40.50 N ATOM 462 CA LYS A 48 2.227 -1.969 -10.930 1.00 24.54 C ATOM 463 C LYS A 48 0.792 -2.042 -10.422 1.00 72.35 C ATOM 464 O LYS A 48 0.327 -3.109 -10.023 1.00 74.22 O ATOM 465 CB LYS A 48 2.400 -2.887 -12.145 1.00 64.02 C ATOM 466 CG LYS A 48 1.568 -2.487 -13.352 1.00 23.45 C ATOM 467 CD LYS A 48 1.583 -3.578 -14.412 1.00 50.32 C ATOM 468 CE LYS A 48 0.849 -3.151 -15.671 1.00 45.21 C ATOM 469 NZ LYS A 48 1.613 -2.142 -16.454 1.00 3.44 N ATOM 0 H LYS A 48 3.199 -3.374 -9.722 1.00 40.50 H new ATOM 0 HA LYS A 48 2.439 -0.940 -11.220 1.00 24.54 H new ATOM 0 HB2 LYS A 48 3.452 -2.898 -12.431 1.00 64.02 H new ATOM 0 HB3 LYS A 48 2.137 -3.905 -11.858 1.00 64.02 H new ATOM 0 HG2 LYS A 48 0.542 -2.291 -13.042 1.00 23.45 H new ATOM 0 HG3 LYS A 48 1.956 -1.560 -13.774 1.00 23.45 H new ATOM 0 HD2 LYS A 48 2.614 -3.830 -14.660 1.00 50.32 H new ATOM 0 HD3 LYS A 48 1.122 -4.481 -14.011 1.00 50.32 H new ATOM 0 HE2 LYS A 48 0.661 -4.025 -16.294 1.00 45.21 H new ATOM 0 HE3 LYS A 48 -0.123 -2.738 -15.400 1.00 45.21 H new ATOM 0 HZ1 LYS A 48 1.073 -1.881 -17.304 1.00 3.44 H new ATOM 0 HZ2 LYS A 48 1.770 -1.296 -15.870 1.00 3.44 H new ATOM 0 HZ3 LYS A 48 2.530 -2.543 -16.736 1.00 3.44 H new ATOM 483 N ILE A 49 0.096 -0.910 -10.417 1.00 34.44 N ATOM 484 CA ILE A 49 -1.309 -0.895 -10.032 1.00 50.55 C ATOM 485 C ILE A 49 -2.171 -0.254 -11.112 1.00 55.25 C ATOM 486 O ILE A 49 -1.984 0.912 -11.471 1.00 3.24 O ATOM 487 CB ILE A 49 -1.564 -0.169 -8.687 1.00 72.30 C ATOM 488 CG1 ILE A 49 -0.957 1.238 -8.689 1.00 64.40 C ATOM 489 CG2 ILE A 49 -1.016 -0.983 -7.530 1.00 31.22 C ATOM 490 CD1 ILE A 49 -1.314 2.056 -7.466 1.00 63.42 C ATOM 0 H ILE A 49 0.478 0.001 -10.673 1.00 34.44 H new ATOM 0 HA ILE A 49 -1.587 -1.941 -9.907 1.00 50.55 H new ATOM 0 HB ILE A 49 -2.642 -0.067 -8.562 1.00 72.30 H new ATOM 0 HG12 ILE A 49 0.128 1.156 -8.757 1.00 64.40 H new ATOM 0 HG13 ILE A 49 -1.293 1.768 -9.580 1.00 64.40 H new ATOM 0 HG21 ILE A 49 -1.204 -0.457 -6.594 1.00 31.22 H new ATOM 0 HG22 ILE A 49 -1.507 -1.956 -7.505 1.00 31.22 H new ATOM 0 HG23 ILE A 49 0.057 -1.121 -7.659 1.00 31.22 H new ATOM 0 HD11 ILE A 49 -0.849 3.039 -7.538 1.00 63.42 H new ATOM 0 HD12 ILE A 49 -2.396 2.170 -7.408 1.00 63.42 H new ATOM 0 HD13 ILE A 49 -0.954 1.549 -6.571 1.00 63.42 H new ATOM 502 N ASP A 50 -3.087 -1.035 -11.651 1.00 41.34 N ATOM 503 CA ASP A 50 -4.075 -0.523 -12.586 1.00 33.11 C ATOM 504 C ASP A 50 -5.440 -0.507 -11.917 1.00 64.33 C ATOM 505 O ASP A 50 -5.781 -1.419 -11.160 1.00 75.35 O ATOM 506 CB ASP A 50 -4.117 -1.358 -13.876 1.00 21.34 C ATOM 507 CG ASP A 50 -4.617 -2.774 -13.661 1.00 4.44 C ATOM 508 OD1 ASP A 50 -3.800 -3.650 -13.309 1.00 43.04 O ATOM 509 OD2 ASP A 50 -5.827 -3.020 -13.848 1.00 54.14 O ATOM 0 H ASP A 50 -3.169 -2.033 -11.457 1.00 41.34 H new ATOM 0 HA ASP A 50 -3.793 0.492 -12.866 1.00 33.11 H new ATOM 0 HB2 ASP A 50 -4.760 -0.860 -14.602 1.00 21.34 H new ATOM 0 HB3 ASP A 50 -3.117 -1.395 -14.309 1.00 21.34 H new ATOM 514 N SER A 51 -6.201 0.545 -12.162 1.00 33.44 N ATOM 515 CA SER A 51 -7.541 0.674 -11.603 1.00 64.32 C ATOM 516 C SER A 51 -8.393 1.561 -12.499 1.00 55.52 C ATOM 517 O SER A 51 -7.901 2.544 -13.047 1.00 51.24 O ATOM 518 CB SER A 51 -7.479 1.257 -10.186 1.00 12.13 C ATOM 519 OG SER A 51 -6.680 0.452 -9.330 1.00 42.45 O ATOM 0 H SER A 51 -5.914 1.329 -12.748 1.00 33.44 H new ATOM 0 HA SER A 51 -7.994 -0.316 -11.548 1.00 64.32 H new ATOM 0 HB2 SER A 51 -7.071 2.267 -10.224 1.00 12.13 H new ATOM 0 HB3 SER A 51 -8.487 1.335 -9.778 1.00 12.13 H new ATOM 0 HG SER A 51 -6.658 0.849 -8.434 1.00 42.45 H new ATOM 525 N GLY A 52 -9.661 1.212 -12.645 1.00 54.43 N ATOM 526 CA GLY A 52 -10.553 1.960 -13.510 1.00 33.21 C ATOM 527 C GLY A 52 -10.661 3.428 -13.141 1.00 42.12 C ATOM 528 O GLY A 52 -10.684 4.291 -14.020 1.00 33.45 O ATOM 0 H GLY A 52 -10.093 0.416 -12.176 1.00 54.43 H new ATOM 0 HA2 GLY A 52 -10.203 1.877 -14.539 1.00 33.21 H new ATOM 0 HA3 GLY A 52 -11.545 1.510 -13.473 1.00 33.21 H new ATOM 532 N LYS A 53 -10.719 3.721 -11.846 1.00 54.34 N ATOM 533 CA LYS A 53 -10.897 5.098 -11.390 1.00 4.34 C ATOM 534 C LYS A 53 -9.571 5.854 -11.328 1.00 3.11 C ATOM 535 O LYS A 53 -9.551 7.078 -11.205 1.00 41.54 O ATOM 536 CB LYS A 53 -11.602 5.130 -10.020 1.00 73.45 C ATOM 537 CG LYS A 53 -10.832 4.475 -8.870 1.00 51.43 C ATOM 538 CD LYS A 53 -9.815 5.423 -8.244 1.00 23.12 C ATOM 539 CE LYS A 53 -9.130 4.799 -7.038 1.00 45.20 C ATOM 540 NZ LYS A 53 -8.216 5.759 -6.358 1.00 42.21 N ATOM 0 H LYS A 53 -10.646 3.031 -11.098 1.00 54.34 H new ATOM 0 HA LYS A 53 -11.528 5.603 -12.122 1.00 4.34 H new ATOM 0 HB2 LYS A 53 -11.801 6.169 -9.757 1.00 73.45 H new ATOM 0 HB3 LYS A 53 -12.568 4.635 -10.116 1.00 73.45 H new ATOM 0 HG2 LYS A 53 -11.536 4.144 -8.106 1.00 51.43 H new ATOM 0 HG3 LYS A 53 -10.319 3.586 -9.238 1.00 51.43 H new ATOM 0 HD2 LYS A 53 -9.066 5.695 -8.987 1.00 23.12 H new ATOM 0 HD3 LYS A 53 -10.314 6.344 -7.943 1.00 23.12 H new ATOM 0 HE2 LYS A 53 -9.884 4.453 -6.331 1.00 45.20 H new ATOM 0 HE3 LYS A 53 -8.565 3.923 -7.355 1.00 45.20 H new ATOM 0 HZ1 LYS A 53 -8.209 5.567 -5.336 1.00 42.21 H new ATOM 0 HZ2 LYS A 53 -7.254 5.650 -6.737 1.00 42.21 H new ATOM 0 HZ3 LYS A 53 -8.546 6.731 -6.526 1.00 42.21 H new ATOM 554 N LEU A 54 -8.470 5.128 -11.427 1.00 41.20 N ATOM 555 CA LEU A 54 -7.152 5.718 -11.223 1.00 32.33 C ATOM 556 C LEU A 54 -6.357 5.782 -12.523 1.00 12.21 C ATOM 557 O LEU A 54 -5.654 6.758 -12.788 1.00 44.13 O ATOM 558 CB LEU A 54 -6.384 4.904 -10.178 1.00 51.12 C ATOM 559 CG LEU A 54 -4.969 5.396 -9.862 1.00 70.54 C ATOM 560 CD1 LEU A 54 -5.006 6.799 -9.277 1.00 62.22 C ATOM 561 CD2 LEU A 54 -4.274 4.436 -8.907 1.00 32.34 C ATOM 0 H LEU A 54 -8.459 4.132 -11.647 1.00 41.20 H new ATOM 0 HA LEU A 54 -7.288 6.740 -10.869 1.00 32.33 H new ATOM 0 HB2 LEU A 54 -6.961 4.897 -9.254 1.00 51.12 H new ATOM 0 HB3 LEU A 54 -6.321 3.872 -10.522 1.00 51.12 H new ATOM 0 HG LEU A 54 -4.401 5.430 -10.792 1.00 70.54 H new ATOM 0 HD11 LEU A 54 -3.990 7.129 -9.060 1.00 62.22 H new ATOM 0 HD12 LEU A 54 -5.464 7.480 -9.994 1.00 62.22 H new ATOM 0 HD13 LEU A 54 -5.591 6.794 -8.357 1.00 62.22 H new ATOM 0 HD21 LEU A 54 -3.269 4.800 -8.692 1.00 32.34 H new ATOM 0 HD22 LEU A 54 -4.842 4.371 -7.979 1.00 32.34 H new ATOM 0 HD23 LEU A 54 -4.212 3.449 -9.365 1.00 32.34 H new ATOM 573 N GLY A 55 -6.480 4.746 -13.333 1.00 0.22 N ATOM 574 CA GLY A 55 -5.667 4.629 -14.519 1.00 42.34 C ATOM 575 C GLY A 55 -4.513 3.680 -14.286 1.00 74.33 C ATOM 576 O GLY A 55 -4.718 2.546 -13.847 1.00 32.21 O ATOM 0 H GLY A 55 -7.135 3.978 -13.188 1.00 0.22 H new ATOM 0 HA2 GLY A 55 -6.276 4.272 -15.349 1.00 42.34 H new ATOM 0 HA3 GLY A 55 -5.286 5.610 -14.803 1.00 42.34 H new ATOM 580 N TYR A 56 -3.305 4.141 -14.558 1.00 61.23 N ATOM 581 CA TYR A 56 -2.116 3.344 -14.305 1.00 72.41 C ATOM 582 C TYR A 56 -1.155 4.097 -13.397 1.00 10.21 C ATOM 583 O TYR A 56 -0.680 5.180 -13.740 1.00 54.22 O ATOM 584 CB TYR A 56 -1.419 2.978 -15.617 1.00 50.04 C ATOM 585 CG TYR A 56 -2.232 2.064 -16.506 1.00 63.03 C ATOM 586 CD1 TYR A 56 -3.106 2.583 -17.451 1.00 62.40 C ATOM 587 CD2 TYR A 56 -2.114 0.685 -16.407 1.00 14.11 C ATOM 588 CE1 TYR A 56 -3.841 1.753 -18.272 1.00 62.22 C ATOM 589 CE2 TYR A 56 -2.849 -0.153 -17.224 1.00 2.33 C ATOM 590 CZ TYR A 56 -3.708 0.387 -18.155 1.00 42.35 C ATOM 591 OH TYR A 56 -4.432 -0.443 -18.977 1.00 20.33 O ATOM 0 H TYR A 56 -3.121 5.063 -14.954 1.00 61.23 H new ATOM 0 HA TYR A 56 -2.424 2.424 -13.808 1.00 72.41 H new ATOM 0 HB2 TYR A 56 -1.191 3.893 -16.164 1.00 50.04 H new ATOM 0 HB3 TYR A 56 -0.468 2.497 -15.390 1.00 50.04 H new ATOM 0 HD1 TYR A 56 -3.212 3.654 -17.545 1.00 62.40 H new ATOM 0 HD2 TYR A 56 -1.437 0.260 -15.680 1.00 14.11 H new ATOM 0 HE1 TYR A 56 -4.517 2.172 -19.003 1.00 62.22 H new ATOM 0 HE2 TYR A 56 -2.750 -1.225 -17.133 1.00 2.33 H new ATOM 0 HH TYR A 56 -4.222 -1.377 -18.766 1.00 20.33 H new ATOM 601 N SER A 57 -0.877 3.523 -12.240 1.00 31.01 N ATOM 602 CA SER A 57 0.059 4.116 -11.306 1.00 32.22 C ATOM 603 C SER A 57 1.171 3.141 -10.956 1.00 32.22 C ATOM 604 O SER A 57 1.028 1.926 -11.113 1.00 70.42 O ATOM 605 CB SER A 57 -0.655 4.559 -10.029 1.00 52.24 C ATOM 606 OG SER A 57 -1.447 5.708 -10.255 1.00 53.51 O ATOM 0 H SER A 57 -1.288 2.644 -11.926 1.00 31.01 H new ATOM 0 HA SER A 57 0.497 4.989 -11.789 1.00 32.22 H new ATOM 0 HB2 SER A 57 -1.284 3.748 -9.661 1.00 52.24 H new ATOM 0 HB3 SER A 57 0.081 4.769 -9.253 1.00 52.24 H new ATOM 0 HG SER A 57 -1.485 5.896 -11.216 1.00 53.51 H new ATOM 612 N ILE A 58 2.279 3.686 -10.492 1.00 3.24 N ATOM 613 CA ILE A 58 3.389 2.880 -10.027 1.00 60.35 C ATOM 614 C ILE A 58 3.513 3.048 -8.519 1.00 31.24 C ATOM 615 O ILE A 58 4.019 4.060 -8.042 1.00 22.34 O ATOM 616 CB ILE A 58 4.713 3.302 -10.703 1.00 12.11 C ATOM 617 CG1 ILE A 58 4.504 3.500 -12.213 1.00 43.05 C ATOM 618 CG2 ILE A 58 5.794 2.261 -10.441 1.00 13.53 C ATOM 619 CD1 ILE A 58 4.177 2.225 -12.962 1.00 30.31 C ATOM 0 H ILE A 58 2.434 4.692 -10.427 1.00 3.24 H new ATOM 0 HA ILE A 58 3.198 1.838 -10.284 1.00 60.35 H new ATOM 0 HB ILE A 58 5.038 4.251 -10.276 1.00 12.11 H new ATOM 0 HG12 ILE A 58 3.697 4.217 -12.367 1.00 43.05 H new ATOM 0 HG13 ILE A 58 5.406 3.939 -12.640 1.00 43.05 H new ATOM 0 HG21 ILE A 58 6.722 2.570 -10.923 1.00 13.53 H new ATOM 0 HG22 ILE A 58 5.956 2.167 -9.367 1.00 13.53 H new ATOM 0 HG23 ILE A 58 5.479 1.299 -10.845 1.00 13.53 H new ATOM 0 HD11 ILE A 58 4.044 2.449 -14.021 1.00 30.31 H new ATOM 0 HD12 ILE A 58 4.993 1.513 -12.841 1.00 30.31 H new ATOM 0 HD13 ILE A 58 3.258 1.795 -12.564 1.00 30.31 H new ATOM 631 N THR A 59 3.020 2.079 -7.771 1.00 1.35 N ATOM 632 CA THR A 59 2.987 2.202 -6.325 1.00 2.14 C ATOM 633 C THR A 59 4.260 1.643 -5.704 1.00 11.45 C ATOM 634 O THR A 59 4.906 0.756 -6.263 1.00 53.15 O ATOM 635 CB THR A 59 1.749 1.505 -5.711 1.00 4.33 C ATOM 636 OG1 THR A 59 1.695 1.731 -4.295 1.00 54.22 O ATOM 637 CG2 THR A 59 1.776 0.011 -5.975 1.00 20.44 C ATOM 0 H THR A 59 2.640 1.205 -8.136 1.00 1.35 H new ATOM 0 HA THR A 59 2.918 3.266 -6.099 1.00 2.14 H new ATOM 0 HB THR A 59 0.864 1.932 -6.183 1.00 4.33 H new ATOM 0 HG1 THR A 59 1.408 0.910 -3.843 1.00 54.22 H new ATOM 0 HG21 THR A 59 0.894 -0.453 -5.532 1.00 20.44 H new ATOM 0 HG22 THR A 59 1.779 -0.169 -7.050 1.00 20.44 H new ATOM 0 HG23 THR A 59 2.674 -0.421 -5.532 1.00 20.44 H new ATOM 645 N VAL A 60 4.615 2.182 -4.553 1.00 62.22 N ATOM 646 CA VAL A 60 5.785 1.744 -3.815 1.00 2.31 C ATOM 647 C VAL A 60 5.388 1.417 -2.384 1.00 52.51 C ATOM 648 O VAL A 60 4.225 1.596 -1.998 1.00 0.35 O ATOM 649 CB VAL A 60 6.890 2.823 -3.807 1.00 72.10 C ATOM 650 CG1 VAL A 60 7.431 3.052 -5.210 1.00 23.53 C ATOM 651 CG2 VAL A 60 6.360 4.124 -3.221 1.00 60.12 C ATOM 0 H VAL A 60 4.099 2.938 -4.102 1.00 62.22 H new ATOM 0 HA VAL A 60 6.182 0.857 -4.309 1.00 2.31 H new ATOM 0 HB VAL A 60 7.708 2.469 -3.180 1.00 72.10 H new ATOM 0 HG11 VAL A 60 8.208 3.816 -5.180 1.00 23.53 H new ATOM 0 HG12 VAL A 60 7.851 2.122 -5.594 1.00 23.53 H new ATOM 0 HG13 VAL A 60 6.623 3.382 -5.862 1.00 23.53 H new ATOM 0 HG21 VAL A 60 7.152 4.873 -3.223 1.00 60.12 H new ATOM 0 HG22 VAL A 60 5.523 4.479 -3.822 1.00 60.12 H new ATOM 0 HG23 VAL A 60 6.025 3.953 -2.198 1.00 60.12 H new ATOM 661 N ALA A 61 6.327 0.892 -1.616 1.00 61.14 N ATOM 662 CA ALA A 61 6.101 0.675 -0.200 1.00 64.45 C ATOM 663 C ALA A 61 5.960 2.018 0.509 1.00 34.25 C ATOM 664 O ALA A 61 6.472 3.029 0.033 1.00 2.21 O ATOM 665 CB ALA A 61 7.235 -0.138 0.405 1.00 74.11 C ATOM 0 H ALA A 61 7.249 0.610 -1.948 1.00 61.14 H new ATOM 0 HA ALA A 61 5.178 0.110 -0.070 1.00 64.45 H new ATOM 0 HB1 ALA A 61 7.047 -0.290 1.468 1.00 74.11 H new ATOM 0 HB2 ALA A 61 7.296 -1.105 -0.095 1.00 74.11 H new ATOM 0 HB3 ALA A 61 8.176 0.397 0.276 1.00 74.11 H new ATOM 671 N GLU A 62 5.261 2.019 1.635 1.00 60.51 N ATOM 672 CA GLU A 62 5.016 3.243 2.402 1.00 51.42 C ATOM 673 C GLU A 62 6.310 4.007 2.733 1.00 31.24 C ATOM 674 O GLU A 62 6.368 5.220 2.534 1.00 14.34 O ATOM 675 CB GLU A 62 4.236 2.925 3.683 1.00 35.22 C ATOM 676 CG GLU A 62 2.740 2.729 3.459 1.00 32.44 C ATOM 677 CD GLU A 62 2.423 1.743 2.350 1.00 12.42 C ATOM 678 OE1 GLU A 62 2.873 0.580 2.423 1.00 23.33 O ATOM 679 OE2 GLU A 62 1.729 2.128 1.388 1.00 55.43 O ATOM 0 H GLU A 62 4.848 1.181 2.045 1.00 60.51 H new ATOM 0 HA GLU A 62 4.417 3.898 1.770 1.00 51.42 H new ATOM 0 HB2 GLU A 62 4.648 2.022 4.134 1.00 35.22 H new ATOM 0 HB3 GLU A 62 4.384 3.734 4.398 1.00 35.22 H new ATOM 0 HG2 GLU A 62 2.283 2.382 4.386 1.00 32.44 H new ATOM 0 HG3 GLU A 62 2.286 3.691 3.221 1.00 32.44 H new ATOM 686 N PRO A 63 7.368 3.333 3.239 1.00 32.23 N ATOM 687 CA PRO A 63 8.654 3.992 3.516 1.00 41.24 C ATOM 688 C PRO A 63 9.316 4.569 2.260 1.00 13.32 C ATOM 689 O PRO A 63 10.160 5.463 2.348 1.00 4.24 O ATOM 690 CB PRO A 63 9.523 2.872 4.101 1.00 15.01 C ATOM 691 CG PRO A 63 8.557 1.846 4.576 1.00 1.51 C ATOM 692 CD PRO A 63 7.400 1.909 3.628 1.00 15.31 C ATOM 0 HA PRO A 63 8.522 4.845 4.182 1.00 41.24 H new ATOM 0 HB2 PRO A 63 10.197 2.462 3.349 1.00 15.01 H new ATOM 0 HB3 PRO A 63 10.143 3.239 4.919 1.00 15.01 H new ATOM 0 HG2 PRO A 63 9.009 0.854 4.577 1.00 1.51 H new ATOM 0 HG3 PRO A 63 8.238 2.052 5.598 1.00 1.51 H new ATOM 0 HD2 PRO A 63 7.548 1.258 2.766 1.00 15.31 H new ATOM 0 HD3 PRO A 63 6.470 1.600 4.105 1.00 15.31 H new ATOM 700 N ASP A 64 8.920 4.065 1.096 1.00 10.32 N ATOM 701 CA ASP A 64 9.507 4.498 -0.170 1.00 21.44 C ATOM 702 C ASP A 64 8.623 5.531 -0.859 1.00 43.24 C ATOM 703 O ASP A 64 8.944 6.002 -1.952 1.00 51.30 O ATOM 704 CB ASP A 64 9.719 3.306 -1.112 1.00 51.34 C ATOM 705 CG ASP A 64 10.742 2.317 -0.593 1.00 22.34 C ATOM 706 OD1 ASP A 64 11.955 2.560 -0.775 1.00 74.21 O ATOM 707 OD2 ASP A 64 10.340 1.292 -0.001 1.00 31.11 O ATOM 0 H ASP A 64 8.194 3.355 1.002 1.00 10.32 H new ATOM 0 HA ASP A 64 10.472 4.951 0.058 1.00 21.44 H new ATOM 0 HB2 ASP A 64 8.769 2.793 -1.260 1.00 51.34 H new ATOM 0 HB3 ASP A 64 10.039 3.673 -2.087 1.00 51.34 H new ATOM 712 N PHE A 65 7.513 5.885 -0.216 1.00 64.51 N ATOM 713 CA PHE A 65 6.544 6.811 -0.802 1.00 55.02 C ATOM 714 C PHE A 65 7.189 8.154 -1.132 1.00 75.32 C ATOM 715 O PHE A 65 6.980 8.710 -2.211 1.00 31.51 O ATOM 716 CB PHE A 65 5.360 7.014 0.147 1.00 23.35 C ATOM 717 CG PHE A 65 4.284 7.913 -0.402 1.00 30.31 C ATOM 718 CD1 PHE A 65 3.323 7.416 -1.269 1.00 21.31 C ATOM 719 CD2 PHE A 65 4.233 9.251 -0.050 1.00 12.15 C ATOM 720 CE1 PHE A 65 2.332 8.239 -1.773 1.00 53.11 C ATOM 721 CE2 PHE A 65 3.245 10.077 -0.551 1.00 2.32 C ATOM 722 CZ PHE A 65 2.293 9.571 -1.413 1.00 43.32 C ATOM 0 H PHE A 65 7.261 5.545 0.712 1.00 64.51 H new ATOM 0 HA PHE A 65 6.183 6.372 -1.732 1.00 55.02 H new ATOM 0 HB2 PHE A 65 4.924 6.043 0.381 1.00 23.35 H new ATOM 0 HB3 PHE A 65 5.726 7.433 1.084 1.00 23.35 H new ATOM 0 HD1 PHE A 65 3.348 6.375 -1.554 1.00 21.31 H new ATOM 0 HD2 PHE A 65 4.974 9.654 0.624 1.00 12.15 H new ATOM 0 HE1 PHE A 65 1.589 7.840 -2.448 1.00 53.11 H new ATOM 0 HE2 PHE A 65 3.218 11.119 -0.268 1.00 2.32 H new ATOM 0 HZ PHE A 65 1.520 10.215 -1.805 1.00 43.32 H new ATOM 732 N THR A 66 7.985 8.662 -0.204 1.00 15.54 N ATOM 733 CA THR A 66 8.633 9.953 -0.380 1.00 5.21 C ATOM 734 C THR A 66 9.667 9.904 -1.509 1.00 74.03 C ATOM 735 O THR A 66 9.970 10.922 -2.136 1.00 45.11 O ATOM 736 CB THR A 66 9.301 10.421 0.933 1.00 45.45 C ATOM 737 OG1 THR A 66 9.862 11.727 0.764 1.00 31.41 O ATOM 738 CG2 THR A 66 10.387 9.449 1.377 1.00 62.43 C ATOM 0 H THR A 66 8.198 8.200 0.680 1.00 15.54 H new ATOM 0 HA THR A 66 7.861 10.672 -0.652 1.00 5.21 H new ATOM 0 HB THR A 66 8.533 10.453 1.705 1.00 45.45 H new ATOM 0 HG1 THR A 66 10.281 12.014 1.602 1.00 31.41 H new ATOM 0 HG21 THR A 66 10.838 9.806 2.303 1.00 62.43 H new ATOM 0 HG22 THR A 66 9.949 8.465 1.542 1.00 62.43 H new ATOM 0 HG23 THR A 66 11.152 9.380 0.604 1.00 62.43 H new ATOM 746 N ALA A 67 10.182 8.712 -1.786 1.00 41.20 N ATOM 747 CA ALA A 67 11.185 8.537 -2.821 1.00 25.12 C ATOM 748 C ALA A 67 10.538 8.524 -4.199 1.00 23.33 C ATOM 749 O ALA A 67 11.040 9.147 -5.130 1.00 75.21 O ATOM 750 CB ALA A 67 11.967 7.256 -2.582 1.00 1.52 C ATOM 0 H ALA A 67 9.918 7.852 -1.305 1.00 41.20 H new ATOM 0 HA ALA A 67 11.877 9.378 -2.781 1.00 25.12 H new ATOM 0 HB1 ALA A 67 12.716 7.136 -3.365 1.00 1.52 H new ATOM 0 HB2 ALA A 67 12.461 7.307 -1.612 1.00 1.52 H new ATOM 0 HB3 ALA A 67 11.286 6.405 -2.598 1.00 1.52 H new ATOM 756 N ALA A 68 9.411 7.822 -4.312 1.00 61.54 N ATOM 757 CA ALA A 68 8.670 7.738 -5.570 1.00 73.22 C ATOM 758 C ALA A 68 8.359 9.130 -6.107 1.00 1.40 C ATOM 759 O ALA A 68 8.681 9.448 -7.250 1.00 62.13 O ATOM 760 CB ALA A 68 7.386 6.942 -5.374 1.00 74.43 C ATOM 0 H ALA A 68 8.989 7.301 -3.543 1.00 61.54 H new ATOM 0 HA ALA A 68 9.291 7.222 -6.302 1.00 73.22 H new ATOM 0 HB1 ALA A 68 6.844 6.887 -6.318 1.00 74.43 H new ATOM 0 HB2 ALA A 68 7.630 5.935 -5.037 1.00 74.43 H new ATOM 0 HB3 ALA A 68 6.764 7.434 -4.626 1.00 74.43 H new ATOM 766 N VAL A 69 7.765 9.963 -5.259 1.00 5.33 N ATOM 767 CA VAL A 69 7.408 11.327 -5.639 1.00 23.45 C ATOM 768 C VAL A 69 8.652 12.125 -6.034 1.00 51.02 C ATOM 769 O VAL A 69 8.625 12.917 -6.978 1.00 72.01 O ATOM 770 CB VAL A 69 6.673 12.052 -4.490 1.00 42.32 C ATOM 771 CG1 VAL A 69 6.226 13.442 -4.919 1.00 23.43 C ATOM 772 CG2 VAL A 69 5.482 11.234 -4.013 1.00 0.11 C ATOM 0 H VAL A 69 7.519 9.717 -4.300 1.00 5.33 H new ATOM 0 HA VAL A 69 6.739 11.262 -6.497 1.00 23.45 H new ATOM 0 HB VAL A 69 7.372 12.161 -3.661 1.00 42.32 H new ATOM 0 HG11 VAL A 69 5.711 13.930 -4.091 1.00 23.43 H new ATOM 0 HG12 VAL A 69 7.097 14.032 -5.204 1.00 23.43 H new ATOM 0 HG13 VAL A 69 5.549 13.360 -5.770 1.00 23.43 H new ATOM 0 HG21 VAL A 69 4.978 11.763 -3.204 1.00 0.11 H new ATOM 0 HG22 VAL A 69 4.786 11.088 -4.839 1.00 0.11 H new ATOM 0 HG23 VAL A 69 5.827 10.264 -3.654 1.00 0.11 H new ATOM 782 N TYR A 70 9.748 11.888 -5.322 1.00 10.01 N ATOM 783 CA TYR A 70 11.006 12.568 -5.595 1.00 24.23 C ATOM 784 C TYR A 70 11.505 12.247 -7.003 1.00 61.10 C ATOM 785 O TYR A 70 11.991 13.130 -7.711 1.00 43.13 O ATOM 786 CB TYR A 70 12.050 12.182 -4.541 1.00 63.32 C ATOM 787 CG TYR A 70 13.380 12.888 -4.700 1.00 11.51 C ATOM 788 CD1 TYR A 70 13.449 14.268 -4.862 1.00 13.01 C ATOM 789 CD2 TYR A 70 14.566 12.171 -4.689 1.00 15.23 C ATOM 790 CE1 TYR A 70 14.666 14.909 -5.009 1.00 20.44 C ATOM 791 CE2 TYR A 70 15.785 12.803 -4.835 1.00 34.31 C ATOM 792 CZ TYR A 70 15.830 14.171 -4.993 1.00 33.51 C ATOM 793 OH TYR A 70 17.046 14.800 -5.143 1.00 5.42 O ATOM 0 H TYR A 70 9.789 11.226 -4.547 1.00 10.01 H new ATOM 0 HA TYR A 70 10.840 13.644 -5.541 1.00 24.23 H new ATOM 0 HB2 TYR A 70 11.650 12.402 -3.551 1.00 63.32 H new ATOM 0 HB3 TYR A 70 12.215 11.105 -4.586 1.00 63.32 H new ATOM 0 HD1 TYR A 70 12.538 14.848 -4.873 1.00 13.01 H new ATOM 0 HD2 TYR A 70 14.536 11.099 -4.564 1.00 15.23 H new ATOM 0 HE1 TYR A 70 14.704 15.981 -5.135 1.00 20.44 H new ATOM 0 HE2 TYR A 70 16.699 12.228 -4.825 1.00 34.31 H new ATOM 0 HH TYR A 70 17.765 14.135 -5.107 1.00 5.42 H new ATOM 803 N TRP A 71 11.359 10.992 -7.418 1.00 34.32 N ATOM 804 CA TRP A 71 11.791 10.576 -8.750 1.00 31.14 C ATOM 805 C TRP A 71 10.913 11.214 -9.822 1.00 62.51 C ATOM 806 O TRP A 71 11.400 11.634 -10.876 1.00 24.33 O ATOM 807 CB TRP A 71 11.750 9.050 -8.891 1.00 25.34 C ATOM 808 CG TRP A 71 12.544 8.314 -7.851 1.00 63.45 C ATOM 809 CD1 TRP A 71 12.199 7.140 -7.246 1.00 23.51 C ATOM 810 CD2 TRP A 71 13.810 8.696 -7.293 1.00 64.50 C ATOM 811 NE1 TRP A 71 13.166 6.772 -6.344 1.00 24.05 N ATOM 812 CE2 TRP A 71 14.165 7.709 -6.356 1.00 71.11 C ATOM 813 CE3 TRP A 71 14.676 9.775 -7.494 1.00 22.14 C ATOM 814 CZ2 TRP A 71 15.346 7.770 -5.622 1.00 62.10 C ATOM 815 CZ3 TRP A 71 15.846 9.834 -6.766 1.00 13.12 C ATOM 816 CH2 TRP A 71 16.175 8.836 -5.842 1.00 32.40 C ATOM 0 H TRP A 71 10.947 10.248 -6.855 1.00 34.32 H new ATOM 0 HA TRP A 71 12.820 10.911 -8.884 1.00 31.14 H new ATOM 0 HB2 TRP A 71 10.713 8.720 -8.841 1.00 25.34 H new ATOM 0 HB3 TRP A 71 12.124 8.777 -9.878 1.00 25.34 H new ATOM 0 HD1 TRP A 71 11.297 6.582 -7.448 1.00 23.51 H new ATOM 0 HE1 TRP A 71 13.144 5.936 -5.760 1.00 24.05 H new ATOM 0 HE3 TRP A 71 14.433 10.549 -8.207 1.00 22.14 H new ATOM 0 HZ2 TRP A 71 15.599 7.003 -4.905 1.00 62.10 H new ATOM 0 HZ3 TRP A 71 16.520 10.665 -6.912 1.00 13.12 H new ATOM 0 HH2 TRP A 71 17.101 8.909 -5.292 1.00 32.40 H new ATOM 827 N ILE A 72 9.620 11.302 -9.538 1.00 33.40 N ATOM 828 CA ILE A 72 8.663 11.868 -10.485 1.00 3.12 C ATOM 829 C ILE A 72 8.923 13.358 -10.689 1.00 22.42 C ATOM 830 O ILE A 72 8.664 13.904 -11.764 1.00 73.32 O ATOM 831 CB ILE A 72 7.201 11.670 -10.019 1.00 25.11 C ATOM 832 CG1 ILE A 72 6.955 10.213 -9.618 1.00 24.14 C ATOM 833 CG2 ILE A 72 6.229 12.086 -11.117 1.00 2.21 C ATOM 834 CD1 ILE A 72 7.299 9.212 -10.699 1.00 55.42 C ATOM 0 H ILE A 72 9.208 10.989 -8.659 1.00 33.40 H new ATOM 0 HA ILE A 72 8.801 11.336 -11.427 1.00 3.12 H new ATOM 0 HB ILE A 72 7.033 12.302 -9.147 1.00 25.11 H new ATOM 0 HG12 ILE A 72 7.542 9.988 -8.728 1.00 24.14 H new ATOM 0 HG13 ILE A 72 5.906 10.093 -9.347 1.00 24.14 H new ATOM 0 HG21 ILE A 72 5.206 11.940 -10.771 1.00 2.21 H new ATOM 0 HG22 ILE A 72 6.383 13.137 -11.360 1.00 2.21 H new ATOM 0 HG23 ILE A 72 6.402 11.479 -12.005 1.00 2.21 H new ATOM 0 HD11 ILE A 72 7.097 8.203 -10.338 1.00 55.42 H new ATOM 0 HD12 ILE A 72 6.693 9.409 -11.583 1.00 55.42 H new ATOM 0 HD13 ILE A 72 8.355 9.301 -10.955 1.00 55.42 H new ATOM 846 N LYS A 73 9.449 14.008 -9.657 1.00 4.13 N ATOM 847 CA LYS A 73 9.758 15.429 -9.721 1.00 21.33 C ATOM 848 C LYS A 73 10.814 15.706 -10.790 1.00 44.31 C ATOM 849 O LYS A 73 10.749 16.712 -11.495 1.00 42.22 O ATOM 850 CB LYS A 73 10.239 15.931 -8.357 1.00 71.10 C ATOM 851 CG LYS A 73 10.495 17.430 -8.315 1.00 64.22 C ATOM 852 CD LYS A 73 10.986 17.889 -6.949 1.00 13.52 C ATOM 853 CE LYS A 73 9.929 17.703 -5.869 1.00 40.00 C ATOM 854 NZ LYS A 73 8.691 18.479 -6.153 1.00 24.32 N ATOM 0 H LYS A 73 9.671 13.570 -8.763 1.00 4.13 H new ATOM 0 HA LYS A 73 8.848 15.965 -9.991 1.00 21.33 H new ATOM 0 HB2 LYS A 73 9.495 15.677 -7.603 1.00 71.10 H new ATOM 0 HB3 LYS A 73 11.156 15.407 -8.089 1.00 71.10 H new ATOM 0 HG2 LYS A 73 11.234 17.693 -9.072 1.00 64.22 H new ATOM 0 HG3 LYS A 73 9.577 17.961 -8.567 1.00 64.22 H new ATOM 0 HD2 LYS A 73 11.882 17.330 -6.679 1.00 13.52 H new ATOM 0 HD3 LYS A 73 11.270 18.940 -7.001 1.00 13.52 H new ATOM 0 HE2 LYS A 73 9.681 16.645 -5.784 1.00 40.00 H new ATOM 0 HE3 LYS A 73 10.337 18.013 -4.907 1.00 40.00 H new ATOM 0 HZ1 LYS A 73 8.101 18.517 -5.297 1.00 24.32 H new ATOM 0 HZ2 LYS A 73 8.945 19.445 -6.441 1.00 24.32 H new ATOM 0 HZ3 LYS A 73 8.160 18.018 -6.919 1.00 24.32 H new ATOM 868 N THR A 74 11.771 14.798 -10.928 1.00 13.31 N ATOM 869 CA THR A 74 12.838 14.967 -11.906 1.00 1.13 C ATOM 870 C THR A 74 12.397 14.559 -13.311 1.00 23.33 C ATOM 871 O THR A 74 13.170 14.660 -14.266 1.00 62.34 O ATOM 872 CB THR A 74 14.098 14.180 -11.510 1.00 23.34 C ATOM 873 OG1 THR A 74 13.738 12.977 -10.813 1.00 42.43 O ATOM 874 CG2 THR A 74 15.008 15.029 -10.638 1.00 74.25 C ATOM 0 H THR A 74 11.831 13.941 -10.378 1.00 13.31 H new ATOM 0 HA THR A 74 13.077 16.030 -11.917 1.00 1.13 H new ATOM 0 HB THR A 74 14.634 13.915 -12.421 1.00 23.34 H new ATOM 0 HG1 THR A 74 12.907 12.618 -11.188 1.00 42.43 H new ATOM 0 HG21 THR A 74 15.894 14.454 -10.369 1.00 74.25 H new ATOM 0 HG22 THR A 74 15.308 15.922 -11.186 1.00 74.25 H new ATOM 0 HG23 THR A 74 14.476 15.321 -9.733 1.00 74.25 H new ATOM 882 N TYR A 75 11.158 14.092 -13.435 1.00 15.23 N ATOM 883 CA TYR A 75 10.592 13.803 -14.744 1.00 10.53 C ATOM 884 C TYR A 75 10.016 15.079 -15.355 1.00 43.04 C ATOM 885 O TYR A 75 9.987 15.243 -16.578 1.00 74.54 O ATOM 886 CB TYR A 75 9.500 12.727 -14.659 1.00 51.31 C ATOM 887 CG TYR A 75 8.759 12.540 -15.965 1.00 52.53 C ATOM 888 CD1 TYR A 75 9.408 12.051 -17.093 1.00 73.23 C ATOM 889 CD2 TYR A 75 7.419 12.886 -16.077 1.00 24.31 C ATOM 890 CE1 TYR A 75 8.741 11.916 -18.296 1.00 4.03 C ATOM 891 CE2 TYR A 75 6.744 12.745 -17.273 1.00 63.24 C ATOM 892 CZ TYR A 75 7.411 12.265 -18.382 1.00 2.43 C ATOM 893 OH TYR A 75 6.745 12.143 -19.582 1.00 0.34 O ATOM 0 H TYR A 75 10.533 13.908 -12.650 1.00 15.23 H new ATOM 0 HA TYR A 75 11.392 13.422 -15.379 1.00 10.53 H new ATOM 0 HB2 TYR A 75 9.952 11.780 -14.364 1.00 51.31 H new ATOM 0 HB3 TYR A 75 8.789 12.998 -13.879 1.00 51.31 H new ATOM 0 HD1 TYR A 75 10.449 11.772 -17.028 1.00 73.23 H new ATOM 0 HD2 TYR A 75 6.896 13.272 -15.214 1.00 24.31 H new ATOM 0 HE1 TYR A 75 9.260 11.539 -19.165 1.00 4.03 H new ATOM 0 HE2 TYR A 75 5.699 13.009 -17.341 1.00 63.24 H new ATOM 0 HH TYR A 75 7.339 11.735 -20.246 1.00 0.34 H new ATOM 903 N GLN A 76 9.586 15.987 -14.491 1.00 12.04 N ATOM 904 CA GLN A 76 8.931 17.212 -14.922 1.00 10.32 C ATOM 905 C GLN A 76 9.948 18.182 -15.507 1.00 12.35 C ATOM 906 O GLN A 76 10.068 18.240 -16.748 1.00 13.42 O ATOM 907 CB GLN A 76 8.187 17.862 -13.751 1.00 22.34 C ATOM 908 CG GLN A 76 7.325 16.889 -12.957 1.00 40.34 C ATOM 909 CD GLN A 76 6.307 16.154 -13.809 1.00 31.32 C ATOM 910 OE1 GLN A 76 5.813 16.675 -14.810 1.00 64.40 O ATOM 911 NE2 GLN A 76 5.998 14.925 -13.424 1.00 53.02 N ATOM 912 OXT GLN A 76 10.646 18.859 -14.727 1.00 0.00 O ATOM 0 H GLN A 76 9.680 15.896 -13.479 1.00 12.04 H new ATOM 0 HA GLN A 76 8.206 16.961 -15.697 1.00 10.32 H new ATOM 0 HB2 GLN A 76 8.914 18.321 -13.080 1.00 22.34 H new ATOM 0 HB3 GLN A 76 7.556 18.664 -14.134 1.00 22.34 H new ATOM 0 HG2 GLN A 76 7.970 16.161 -12.466 1.00 40.34 H new ATOM 0 HG3 GLN A 76 6.804 17.435 -12.171 1.00 40.34 H new ATOM 0 HE21 GLN A 76 6.429 14.529 -12.589 1.00 53.02 H new ATOM 0 HE22 GLN A 76 5.329 14.375 -13.963 1.00 53.02 H new TER 921 GLN A 76