USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 470 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 26 GLN :FLIP amide:sc= -1.61! C(o=-5.7!,f=-1.5!) USER MOD Set 1.2: A 55 GLN :FLIP amide:sc= 0.142 F(o=-5.2!,f=-1.5) USER MOD Set 2.1: A 39 SER OG : rot -98:sc= 1.69 USER MOD Set 2.2: A 40 GLN : amide:sc= 1.25 K(o=3.4,f=0.37) USER MOD Set 2.3: A 43 ASN : amide:sc= 0.419 K(o=3.4,f=1.5) USER MOD Set 3.1: A 21 ASN : amide:sc= -0.359 K(o=-2.1,f=-8.8!) USER MOD Set 3.2: A 52 ASN :FLIP amide:sc= -1.78 F(o=-4.5!,f=-2.1) USER MOD Single : A 1 VAL N :NH3+ -159:sc= -0.0946 (180deg=-0.636) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN :FLIP amide:sc= -0.0747 F(o=-2,f=-0.075) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -141:sc= -0.443 (180deg=-2.61!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.415 K(o=0.41,f=-3.1!) USER MOD Single : A 24 ASN : amide:sc= 0.0538 K(o=0.054,f=-1.1) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 177:sc= 1 (180deg=0.991) USER MOD Single : A 33 SER OG : rot 170:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -87:sc= 0.878 USER MOD Single : A 49 LYS NZ :NH3+ 135:sc= 0.791 (180deg=0.0513) USER MOD Single : A 50 LYS NZ :NH3+ 132:sc= 0.678 (180deg=0.249) USER MOD Single : A 58 LYS NZ :NH3+ 166:sc= 0.422 (180deg=-0.163) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 5.938 20.733 -3.144 1.00 0.00 N ATOM 2 CA VAL A 1 5.429 20.152 -1.866 1.00 0.00 C ATOM 3 C VAL A 1 5.376 21.257 -0.804 1.00 0.00 C ATOM 4 O VAL A 1 6.361 21.504 -0.099 1.00 0.00 O ATOM 5 CB VAL A 1 6.361 19.002 -1.414 1.00 0.00 C ATOM 6 CG1 VAL A 1 5.836 18.376 -0.110 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.422 17.918 -2.503 1.00 0.00 C ATOM 0 H1 VAL A 1 5.654 20.126 -3.939 1.00 0.00 H new ATOM 0 H2 VAL A 1 5.540 21.685 -3.276 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.976 20.794 -3.109 1.00 0.00 H new ATOM 0 HA VAL A 1 4.427 19.748 -2.008 1.00 0.00 H new ATOM 0 HB VAL A 1 7.358 19.409 -1.245 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.499 17.568 0.199 1.00 0.00 H new ATOM 0 HG12 VAL A 1 5.802 19.136 0.671 1.00 0.00 H new ATOM 0 HG13 VAL A 1 4.834 17.980 -0.274 1.00 0.00 H new ATOM 0 HG21 VAL A 1 7.080 17.112 -2.178 1.00 0.00 H new ATOM 0 HG22 VAL A 1 5.422 17.522 -2.678 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.808 18.351 -3.426 1.00 0.00 H new ATOM 17 N ASP A 2 4.220 21.920 -0.696 1.00 0.00 N ATOM 18 CA ASP A 2 4.047 22.991 0.284 1.00 0.00 C ATOM 19 C ASP A 2 4.102 22.413 1.700 1.00 0.00 C ATOM 20 O ASP A 2 5.049 22.675 2.446 1.00 0.00 O ATOM 21 CB ASP A 2 2.708 23.709 0.049 1.00 0.00 C ATOM 22 CG ASP A 2 2.561 24.892 1.010 1.00 0.00 C ATOM 23 OD1 ASP A 2 3.094 25.947 0.705 1.00 0.00 O ATOM 24 OD2 ASP A 2 1.921 24.725 2.037 1.00 0.00 O ATOM 0 H ASP A 2 3.398 21.734 -1.271 1.00 0.00 H new ATOM 0 HA ASP A 2 4.854 23.715 0.169 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.652 24.060 -0.981 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.883 23.011 0.193 1.00 0.00 H new ATOM 29 N ASN A 3 3.085 21.617 2.055 1.00 0.00 N ATOM 30 CA ASN A 3 3.020 20.989 3.379 1.00 0.00 C ATOM 31 C ASN A 3 3.702 19.617 3.353 1.00 0.00 C ATOM 32 O ASN A 3 4.693 19.398 4.054 1.00 0.00 O ATOM 33 CB ASN A 3 1.554 20.837 3.819 1.00 0.00 C ATOM 34 CG ASN A 3 0.857 22.201 3.833 1.00 0.00 C ATOM 35 OD1 ASN A 3 -0.179 22.376 3.192 1.00 0.00 O ATOM 36 ND2 ASN A 3 1.362 23.179 4.534 1.00 0.00 N ATOM 0 H ASN A 3 2.299 21.394 1.445 1.00 0.00 H new ATOM 0 HA ASN A 3 3.542 21.626 4.092 1.00 0.00 H new ATOM 0 HB2 ASN A 3 1.032 20.162 3.141 1.00 0.00 H new ATOM 0 HB3 ASN A 3 1.510 20.389 4.812 1.00 0.00 H new ATOM 0 HD21 ASN A 3 0.898 24.087 4.550 1.00 0.00 H new ATOM 0 HD22 ASN A 3 2.221 23.035 5.066 1.00 0.00 H new ATOM 43 N LYS A 4 3.167 18.707 2.526 1.00 0.00 N ATOM 44 CA LYS A 4 3.718 17.351 2.390 1.00 0.00 C ATOM 45 C LYS A 4 2.943 16.569 1.318 1.00 0.00 C ATOM 46 O LYS A 4 1.765 16.847 1.071 1.00 0.00 O ATOM 47 CB LYS A 4 3.658 16.609 3.738 1.00 0.00 C ATOM 48 CG LYS A 4 4.517 15.336 3.668 1.00 0.00 C ATOM 49 CD LYS A 4 4.592 14.675 5.054 1.00 0.00 C ATOM 50 CE LYS A 4 5.648 13.564 5.038 1.00 0.00 C ATOM 51 NZ LYS A 4 5.790 12.995 6.408 1.00 0.00 N ATOM 0 H LYS A 4 2.352 18.886 1.940 1.00 0.00 H new ATOM 0 HA LYS A 4 4.761 17.429 2.083 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.017 17.258 4.537 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.626 16.350 3.976 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.091 14.639 2.946 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.520 15.583 3.319 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.844 15.419 5.810 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.620 14.263 5.324 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.358 12.782 4.336 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.604 13.961 4.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.506 12.241 6.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.085 13.744 7.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.878 12.602 6.717 1.00 0.00 H new ATOM 65 N PHE A 5 3.616 15.601 0.680 1.00 0.00 N ATOM 66 CA PHE A 5 2.993 14.786 -0.379 1.00 0.00 C ATOM 67 C PHE A 5 2.104 13.676 0.205 1.00 0.00 C ATOM 68 O PHE A 5 2.275 12.491 -0.093 1.00 0.00 O ATOM 69 CB PHE A 5 4.071 14.203 -1.325 1.00 0.00 C ATOM 70 CG PHE A 5 5.221 13.591 -0.538 1.00 0.00 C ATOM 71 CD1 PHE A 5 6.268 14.408 -0.087 1.00 0.00 C ATOM 72 CD2 PHE A 5 5.247 12.214 -0.271 1.00 0.00 C ATOM 73 CE1 PHE A 5 7.333 13.852 0.630 1.00 0.00 C ATOM 74 CE2 PHE A 5 6.315 11.660 0.446 1.00 0.00 C ATOM 75 CZ PHE A 5 7.357 12.479 0.896 1.00 0.00 C ATOM 0 H PHE A 5 4.588 15.362 0.876 1.00 0.00 H new ATOM 0 HA PHE A 5 2.345 15.440 -0.963 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.623 13.445 -1.968 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.451 14.990 -1.977 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.252 15.468 -0.294 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.444 11.581 -0.618 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.137 14.483 0.978 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.335 10.600 0.652 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.180 12.051 1.449 1.00 0.00 H new ATOM 85 N ASN A 6 1.136 14.089 1.028 1.00 0.00 N ATOM 86 CA ASN A 6 0.195 13.154 1.654 1.00 0.00 C ATOM 87 C ASN A 6 -0.711 12.487 0.612 1.00 0.00 C ATOM 88 O ASN A 6 -1.183 11.367 0.822 1.00 0.00 O ATOM 89 CB ASN A 6 -0.682 13.895 2.676 1.00 0.00 C ATOM 90 CG ASN A 6 0.182 14.652 3.689 1.00 0.00 C ATOM 91 OD1 ASN A 6 1.363 14.196 4.008 1.00 0.00 O flip ATOM 92 ND2 ASN A 6 -0.229 15.692 4.200 1.00 0.00 N flip ATOM 0 H ASN A 6 0.983 15.066 1.277 1.00 0.00 H new ATOM 0 HA ASN A 6 0.781 12.382 2.152 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.339 14.594 2.159 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.321 13.182 3.197 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -1.151 16.052 3.953 1.00 0.00 H new ATOM 0 HD22 ASN A 6 0.352 16.195 4.870 1.00 0.00 H new ATOM 99 N LYS A 7 -0.969 13.198 -0.491 1.00 0.00 N ATOM 100 CA LYS A 7 -1.844 12.692 -1.556 1.00 0.00 C ATOM 101 C LYS A 7 -1.366 11.343 -2.102 1.00 0.00 C ATOM 102 O LYS A 7 -2.185 10.468 -2.410 1.00 0.00 O ATOM 103 CB LYS A 7 -1.925 13.712 -2.689 1.00 0.00 C ATOM 104 CG LYS A 7 -2.736 14.908 -2.194 1.00 0.00 C ATOM 105 CD LYS A 7 -3.024 15.866 -3.345 1.00 0.00 C ATOM 106 CE LYS A 7 -3.936 16.977 -2.832 1.00 0.00 C ATOM 107 NZ LYS A 7 -4.441 17.784 -3.980 1.00 0.00 N ATOM 0 H LYS A 7 -0.585 14.126 -0.670 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.833 12.539 -1.124 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.926 14.028 -2.989 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.396 13.269 -3.567 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.673 14.564 -1.755 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.188 15.428 -1.408 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.095 16.286 -3.730 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.500 15.335 -4.170 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.773 16.548 -2.281 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.391 17.616 -2.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.062 18.540 -3.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.637 18.205 -4.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.976 17.170 -4.627 1.00 0.00 H new ATOM 121 N GLU A 8 -0.045 11.183 -2.223 1.00 0.00 N ATOM 122 CA GLU A 8 0.526 9.935 -2.737 1.00 0.00 C ATOM 123 C GLU A 8 0.160 8.765 -1.823 1.00 0.00 C ATOM 124 O GLU A 8 -0.154 7.667 -2.298 1.00 0.00 O ATOM 125 CB GLU A 8 2.059 10.058 -2.830 1.00 0.00 C ATOM 126 CG GLU A 8 2.456 11.134 -3.862 1.00 0.00 C ATOM 127 CD GLU A 8 1.906 10.806 -5.254 1.00 0.00 C ATOM 128 OE1 GLU A 8 2.119 9.695 -5.719 1.00 0.00 O ATOM 129 OE2 GLU A 8 1.295 11.679 -5.844 1.00 0.00 O ATOM 0 H GLU A 8 0.643 11.894 -1.975 1.00 0.00 H new ATOM 0 HA GLU A 8 0.117 9.749 -3.730 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.469 10.315 -1.853 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.490 9.098 -3.114 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.079 12.105 -3.540 1.00 0.00 H new ATOM 0 HG3 GLU A 8 3.542 11.213 -3.908 1.00 0.00 H new ATOM 136 N MET A 9 0.196 9.014 -0.511 1.00 0.00 N ATOM 137 CA MET A 9 -0.139 7.987 0.475 1.00 0.00 C ATOM 138 C MET A 9 -1.609 7.602 0.375 1.00 0.00 C ATOM 139 O MET A 9 -1.950 6.428 0.496 1.00 0.00 O ATOM 140 CB MET A 9 0.167 8.501 1.888 1.00 0.00 C ATOM 141 CG MET A 9 1.680 8.647 2.058 1.00 0.00 C ATOM 142 SD MET A 9 2.041 9.966 3.243 1.00 0.00 S ATOM 143 CE MET A 9 3.658 10.414 2.569 1.00 0.00 C ATOM 0 H MET A 9 0.453 9.916 -0.109 1.00 0.00 H new ATOM 0 HA MET A 9 0.466 7.103 0.271 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.323 9.461 2.052 1.00 0.00 H new ATOM 0 HB3 MET A 9 -0.229 7.810 2.632 1.00 0.00 H new ATOM 0 HG2 MET A 9 2.108 7.707 2.405 1.00 0.00 H new ATOM 0 HG3 MET A 9 2.143 8.872 1.097 1.00 0.00 H new ATOM 0 HE1 MET A 9 4.344 10.638 3.386 1.00 0.00 H new ATOM 0 HE2 MET A 9 4.051 9.583 1.983 1.00 0.00 H new ATOM 0 HE3 MET A 9 3.556 11.292 1.931 1.00 0.00 H new ATOM 153 N ARG A 10 -2.469 8.601 0.153 1.00 0.00 N ATOM 154 CA ARG A 10 -3.914 8.368 0.035 1.00 0.00 C ATOM 155 C ARG A 10 -4.214 7.378 -1.098 1.00 0.00 C ATOM 156 O ARG A 10 -5.016 6.445 -0.933 1.00 0.00 O ATOM 157 CB ARG A 10 -4.617 9.708 -0.239 1.00 0.00 C ATOM 158 CG ARG A 10 -6.145 9.534 -0.220 1.00 0.00 C ATOM 159 CD ARG A 10 -6.822 10.865 -0.579 1.00 0.00 C ATOM 160 NE ARG A 10 -6.515 11.886 0.429 1.00 0.00 N ATOM 161 CZ ARG A 10 -6.975 13.136 0.336 1.00 0.00 C ATOM 162 NH1 ARG A 10 -7.730 13.498 -0.666 1.00 0.00 N ATOM 163 NH2 ARG A 10 -6.671 14.005 1.258 1.00 0.00 N ATOM 0 H ARG A 10 -2.191 9.577 0.051 1.00 0.00 H new ATOM 0 HA ARG A 10 -4.283 7.939 0.967 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.320 10.440 0.512 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.302 10.098 -1.207 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.442 8.761 -0.929 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.471 9.204 0.766 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.483 11.200 -1.559 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -7.901 10.725 -0.646 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.931 11.633 1.226 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.975 12.823 -1.390 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.075 14.456 -0.725 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.084 13.729 2.046 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.020 14.961 1.192 1.00 0.00 H new ATOM 177 N ASN A 11 -3.554 7.591 -2.241 1.00 0.00 N ATOM 178 CA ASN A 11 -3.742 6.724 -3.405 1.00 0.00 C ATOM 179 C ASN A 11 -3.307 5.289 -3.097 1.00 0.00 C ATOM 180 O ASN A 11 -4.067 4.346 -3.330 1.00 0.00 O ATOM 181 CB ASN A 11 -2.936 7.262 -4.599 1.00 0.00 C ATOM 182 CG ASN A 11 -3.417 8.664 -4.988 1.00 0.00 C ATOM 183 OD1 ASN A 11 -4.620 8.917 -5.059 1.00 0.00 O ATOM 184 ND2 ASN A 11 -2.541 9.594 -5.247 1.00 0.00 N ATOM 0 H ASN A 11 -2.889 8.352 -2.383 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.803 6.719 -3.654 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.876 7.293 -4.345 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -3.041 6.587 -5.449 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.852 10.530 -5.508 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.544 9.386 -5.189 1.00 0.00 H new ATOM 191 N ALA A 12 -2.087 5.130 -2.570 1.00 0.00 N ATOM 192 CA ALA A 12 -1.568 3.797 -2.238 1.00 0.00 C ATOM 193 C ALA A 12 -2.351 3.173 -1.076 1.00 0.00 C ATOM 194 O ALA A 12 -2.459 1.951 -0.985 1.00 0.00 O ATOM 195 CB ALA A 12 -0.071 3.869 -1.889 1.00 0.00 C ATOM 0 H ALA A 12 -1.447 5.898 -2.366 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.694 3.163 -3.116 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.294 2.871 -1.646 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.483 4.261 -2.742 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.071 4.526 -1.031 1.00 0.00 H new ATOM 201 N TYR A 13 -2.891 4.018 -0.193 1.00 0.00 N ATOM 202 CA TYR A 13 -3.658 3.545 0.965 1.00 0.00 C ATOM 203 C TYR A 13 -4.862 2.709 0.515 1.00 0.00 C ATOM 204 O TYR A 13 -4.943 1.504 0.804 1.00 0.00 O ATOM 205 CB TYR A 13 -4.135 4.761 1.790 1.00 0.00 C ATOM 206 CG TYR A 13 -4.876 4.324 3.043 1.00 0.00 C ATOM 207 CD1 TYR A 13 -6.233 3.971 2.974 1.00 0.00 C ATOM 208 CD2 TYR A 13 -4.213 4.297 4.279 1.00 0.00 C ATOM 209 CE1 TYR A 13 -6.919 3.590 4.133 1.00 0.00 C ATOM 210 CE2 TYR A 13 -4.903 3.913 5.436 1.00 0.00 C ATOM 211 CZ TYR A 13 -6.255 3.560 5.363 1.00 0.00 C ATOM 212 OH TYR A 13 -6.932 3.184 6.505 1.00 0.00 O ATOM 0 H TYR A 13 -2.812 5.033 -0.257 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.018 2.913 1.580 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.277 5.373 2.068 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.787 5.384 1.178 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.748 3.993 2.025 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.170 4.572 4.339 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.963 3.319 4.077 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.390 3.889 6.386 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.323 3.217 7.272 1.00 0.00 H new ATOM 222 N TRP A 14 -5.801 3.356 -0.181 1.00 0.00 N ATOM 223 CA TRP A 14 -7.007 2.663 -0.639 1.00 0.00 C ATOM 224 C TRP A 14 -6.720 1.670 -1.770 1.00 0.00 C ATOM 225 O TRP A 14 -7.359 0.615 -1.830 1.00 0.00 O ATOM 226 CB TRP A 14 -8.073 3.665 -1.096 1.00 0.00 C ATOM 227 CG TRP A 14 -8.825 4.214 0.085 1.00 0.00 C ATOM 228 CD1 TRP A 14 -9.370 3.470 1.080 1.00 0.00 C ATOM 229 CD2 TRP A 14 -9.138 5.603 0.400 1.00 0.00 C ATOM 230 NE1 TRP A 14 -9.983 4.315 1.987 1.00 0.00 N ATOM 231 CE2 TRP A 14 -9.869 5.638 1.612 1.00 0.00 C ATOM 232 CE3 TRP A 14 -8.858 6.824 -0.239 1.00 0.00 C ATOM 233 CZ2 TRP A 14 -10.308 6.839 2.169 1.00 0.00 C ATOM 234 CZ3 TRP A 14 -9.299 8.035 0.320 1.00 0.00 C ATOM 235 CH2 TRP A 14 -10.022 8.043 1.521 1.00 0.00 C ATOM 0 H TRP A 14 -5.751 4.342 -0.436 1.00 0.00 H new ATOM 0 HA TRP A 14 -7.379 2.098 0.215 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.602 4.480 -1.645 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -8.767 3.179 -1.782 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -9.331 2.393 1.152 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.461 3.999 2.831 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.301 6.831 -1.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -10.865 6.838 3.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -9.079 8.967 -0.179 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -10.357 8.978 1.944 1.00 0.00 H new ATOM 246 N GLU A 15 -5.783 2.003 -2.678 1.00 0.00 N ATOM 247 CA GLU A 15 -5.470 1.105 -3.806 1.00 0.00 C ATOM 248 C GLU A 15 -5.027 -0.273 -3.304 1.00 0.00 C ATOM 249 O GLU A 15 -5.439 -1.293 -3.854 1.00 0.00 O ATOM 250 CB GLU A 15 -4.382 1.712 -4.710 1.00 0.00 C ATOM 251 CG GLU A 15 -4.195 0.829 -5.968 1.00 0.00 C ATOM 252 CD GLU A 15 -3.087 1.364 -6.897 1.00 0.00 C ATOM 253 OE1 GLU A 15 -2.691 2.514 -6.752 1.00 0.00 O ATOM 254 OE2 GLU A 15 -2.649 0.604 -7.749 1.00 0.00 O ATOM 0 H GLU A 15 -5.241 2.867 -2.655 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.381 0.985 -4.393 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.662 2.724 -5.003 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.442 1.787 -4.164 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.950 -0.188 -5.662 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.135 0.779 -6.518 1.00 0.00 H new ATOM 261 N ILE A 16 -4.219 -0.291 -2.241 1.00 0.00 N ATOM 262 CA ILE A 16 -3.766 -1.556 -1.657 1.00 0.00 C ATOM 263 C ILE A 16 -4.942 -2.262 -0.979 1.00 0.00 C ATOM 264 O ILE A 16 -5.128 -3.472 -1.141 1.00 0.00 O ATOM 265 CB ILE A 16 -2.632 -1.300 -0.642 1.00 0.00 C ATOM 266 CG1 ILE A 16 -1.394 -0.763 -1.385 1.00 0.00 C ATOM 267 CG2 ILE A 16 -2.266 -2.606 0.091 1.00 0.00 C ATOM 268 CD1 ILE A 16 -0.356 -0.250 -0.379 1.00 0.00 C ATOM 0 H ILE A 16 -3.869 0.544 -1.772 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.379 -2.197 -2.449 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.970 -0.567 0.091 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.958 -1.552 -1.999 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.686 0.041 -2.060 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.465 -2.411 0.804 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.140 -2.983 0.622 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.934 -3.349 -0.634 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.515 0.127 -0.915 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.792 0.553 0.216 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.053 -1.065 0.278 1.00 0.00 H new ATOM 280 N ALA A 17 -5.729 -1.487 -0.220 1.00 0.00 N ATOM 281 CA ALA A 17 -6.889 -2.033 0.490 1.00 0.00 C ATOM 282 C ALA A 17 -7.867 -2.702 -0.481 1.00 0.00 C ATOM 283 O ALA A 17 -8.591 -3.627 -0.101 1.00 0.00 O ATOM 284 CB ALA A 17 -7.610 -0.913 1.246 1.00 0.00 C ATOM 0 H ALA A 17 -5.583 -0.487 -0.084 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.531 -2.785 1.194 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.471 -1.325 1.772 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.927 -0.462 1.966 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.945 -0.154 0.539 1.00 0.00 H new ATOM 290 N LEU A 18 -7.888 -2.212 -1.724 1.00 0.00 N ATOM 291 CA LEU A 18 -8.784 -2.742 -2.754 1.00 0.00 C ATOM 292 C LEU A 18 -8.527 -4.230 -3.027 1.00 0.00 C ATOM 293 O LEU A 18 -9.475 -4.986 -3.261 1.00 0.00 O ATOM 294 CB LEU A 18 -8.613 -1.937 -4.054 1.00 0.00 C ATOM 295 CG LEU A 18 -9.673 -2.353 -5.096 1.00 0.00 C ATOM 296 CD1 LEU A 18 -11.067 -1.879 -4.651 1.00 0.00 C ATOM 297 CD2 LEU A 18 -9.330 -1.718 -6.453 1.00 0.00 C ATOM 0 H LEU A 18 -7.293 -1.447 -2.041 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.806 -2.645 -2.387 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -8.702 -0.871 -3.842 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.614 -2.099 -4.459 1.00 0.00 H new ATOM 0 HG LEU A 18 -9.677 -3.439 -5.185 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -11.807 -2.178 -5.393 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -11.315 -2.329 -3.690 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.068 -0.793 -4.554 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -10.077 -2.010 -7.191 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.322 -0.632 -6.355 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.347 -2.060 -6.777 1.00 0.00 H new ATOM 309 N LEU A 19 -7.255 -4.657 -3.003 1.00 0.00 N ATOM 310 CA LEU A 19 -6.941 -6.069 -3.266 1.00 0.00 C ATOM 311 C LEU A 19 -7.514 -6.949 -2.145 1.00 0.00 C ATOM 312 O LEU A 19 -7.172 -6.750 -0.980 1.00 0.00 O ATOM 313 CB LEU A 19 -5.423 -6.280 -3.361 1.00 0.00 C ATOM 314 CG LEU A 19 -4.810 -5.602 -4.620 1.00 0.00 C ATOM 315 CD1 LEU A 19 -5.693 -5.791 -5.867 1.00 0.00 C ATOM 316 CD2 LEU A 19 -4.608 -4.106 -4.371 1.00 0.00 C ATOM 0 H LEU A 19 -6.448 -4.064 -2.810 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.393 -6.350 -4.217 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.946 -5.879 -2.467 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.208 -7.348 -3.385 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.850 -6.084 -4.806 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.226 -5.301 -6.721 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.805 -6.855 -6.075 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.674 -5.351 -5.688 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.178 -3.644 -5.260 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.569 -3.641 -4.149 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.933 -3.966 -3.527 1.00 0.00 H new ATOM 328 N PRO A 20 -8.390 -7.895 -2.467 1.00 0.00 N ATOM 329 CA PRO A 20 -9.048 -8.798 -1.462 1.00 0.00 C ATOM 330 C PRO A 20 -8.287 -10.092 -1.126 1.00 0.00 C ATOM 331 O PRO A 20 -8.717 -10.828 -0.233 1.00 0.00 O ATOM 332 CB PRO A 20 -10.357 -9.138 -2.170 1.00 0.00 C ATOM 333 CG PRO A 20 -9.966 -9.262 -3.604 1.00 0.00 C ATOM 334 CD PRO A 20 -8.865 -8.221 -3.834 1.00 0.00 C ATOM 0 HA PRO A 20 -9.128 -8.307 -0.492 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -10.787 -10.065 -1.791 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -11.104 -8.358 -2.025 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -9.605 -10.267 -3.824 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -10.819 -9.079 -4.258 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -8.061 -8.620 -4.452 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.250 -7.338 -4.344 1.00 0.00 H new ATOM 342 N ASN A 21 -7.201 -10.401 -1.851 1.00 0.00 N ATOM 343 CA ASN A 21 -6.461 -11.650 -1.614 1.00 0.00 C ATOM 344 C ASN A 21 -5.213 -11.450 -0.755 1.00 0.00 C ATOM 345 O ASN A 21 -4.534 -12.428 -0.426 1.00 0.00 O ATOM 346 CB ASN A 21 -6.083 -12.289 -2.960 1.00 0.00 C ATOM 347 CG ASN A 21 -5.261 -11.326 -3.812 1.00 0.00 C ATOM 348 OD1 ASN A 21 -4.843 -10.264 -3.346 1.00 0.00 O ATOM 349 ND2 ASN A 21 -5.014 -11.635 -5.053 1.00 0.00 N ATOM 0 H ASN A 21 -6.821 -9.815 -2.594 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.120 -12.315 -1.055 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.514 -13.202 -2.786 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.987 -12.574 -3.498 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.475 -10.998 -5.639 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.360 -12.514 -5.438 1.00 0.00 H new ATOM 356 N LEU A 22 -4.917 -10.204 -0.367 1.00 0.00 N ATOM 357 CA LEU A 22 -3.748 -9.958 0.478 1.00 0.00 C ATOM 358 C LEU A 22 -4.048 -10.414 1.896 1.00 0.00 C ATOM 359 O LEU A 22 -5.106 -10.094 2.445 1.00 0.00 O ATOM 360 CB LEU A 22 -3.358 -8.472 0.521 1.00 0.00 C ATOM 361 CG LEU A 22 -3.025 -7.944 -0.879 1.00 0.00 C ATOM 362 CD1 LEU A 22 -3.052 -6.409 -0.862 1.00 0.00 C ATOM 363 CD2 LEU A 22 -1.621 -8.407 -1.284 1.00 0.00 C ATOM 0 H LEU A 22 -5.454 -9.374 -0.617 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.916 -10.516 0.048 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.176 -7.891 0.946 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.498 -8.338 1.177 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.758 -8.324 -1.590 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.816 -6.030 -1.856 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.044 -6.066 -0.569 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.315 -6.040 -0.148 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.387 -8.030 -2.280 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.892 -8.024 -0.570 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.585 -9.496 -1.290 1.00 0.00 H new ATOM 375 N ASN A 23 -3.105 -11.152 2.484 1.00 0.00 N ATOM 376 CA ASN A 23 -3.268 -11.644 3.862 1.00 0.00 C ATOM 377 C ASN A 23 -3.601 -10.477 4.802 1.00 0.00 C ATOM 378 O ASN A 23 -3.149 -9.350 4.579 1.00 0.00 O ATOM 379 CB ASN A 23 -1.987 -12.338 4.341 1.00 0.00 C ATOM 380 CG ASN A 23 -2.220 -12.982 5.708 1.00 0.00 C ATOM 381 OD1 ASN A 23 -1.869 -12.404 6.737 1.00 0.00 O ATOM 382 ND2 ASN A 23 -2.793 -14.151 5.779 1.00 0.00 N ATOM 0 H ASN A 23 -2.229 -11.422 2.038 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.086 -12.364 3.875 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.683 -13.097 3.620 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.174 -11.615 4.405 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.951 -14.587 6.687 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.084 -14.629 4.926 1.00 0.00 H new ATOM 389 N ASN A 24 -4.411 -10.754 5.835 1.00 0.00 N ATOM 390 CA ASN A 24 -4.835 -9.722 6.801 1.00 0.00 C ATOM 391 C ASN A 24 -3.644 -8.947 7.382 1.00 0.00 C ATOM 392 O ASN A 24 -3.711 -7.725 7.542 1.00 0.00 O ATOM 393 CB ASN A 24 -5.620 -10.379 7.946 1.00 0.00 C ATOM 394 CG ASN A 24 -6.901 -11.019 7.412 1.00 0.00 C ATOM 395 OD1 ASN A 24 -6.859 -12.107 6.838 1.00 0.00 O ATOM 396 ND2 ASN A 24 -8.041 -10.407 7.568 1.00 0.00 N ATOM 0 H ASN A 24 -4.787 -11.683 6.025 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.465 -9.012 6.265 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.003 -11.135 8.432 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.866 -9.633 8.702 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -8.899 -10.830 7.214 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.075 -9.505 8.044 1.00 0.00 H new ATOM 403 N GLN A 25 -2.561 -9.666 7.684 1.00 0.00 N ATOM 404 CA GLN A 25 -1.360 -9.036 8.237 1.00 0.00 C ATOM 405 C GLN A 25 -0.683 -8.140 7.196 1.00 0.00 C ATOM 406 O GLN A 25 -0.234 -7.038 7.514 1.00 0.00 O ATOM 407 CB GLN A 25 -0.368 -10.113 8.707 1.00 0.00 C ATOM 408 CG GLN A 25 -0.969 -10.899 9.881 1.00 0.00 C ATOM 409 CD GLN A 25 0.037 -11.929 10.395 1.00 0.00 C ATOM 410 OE1 GLN A 25 0.975 -11.580 11.109 1.00 0.00 O ATOM 411 NE2 GLN A 25 -0.104 -13.185 10.071 1.00 0.00 N ATOM 0 H GLN A 25 -2.490 -10.676 7.557 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.661 -8.421 9.085 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.136 -10.790 7.885 1.00 0.00 H new ATOM 0 HB3 GLN A 25 0.570 -9.648 9.011 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.243 -10.215 10.684 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.883 -11.400 9.563 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.882 -13.475 9.479 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.564 -13.877 10.410 1.00 0.00 H new ATOM 420 N GLN A 26 -0.605 -8.636 5.956 1.00 0.00 N ATOM 421 CA GLN A 26 0.036 -7.893 4.866 1.00 0.00 C ATOM 422 C GLN A 26 -0.713 -6.597 4.547 1.00 0.00 C ATOM 423 O GLN A 26 -0.089 -5.555 4.339 1.00 0.00 O ATOM 424 CB GLN A 26 0.103 -8.767 3.604 1.00 0.00 C ATOM 425 CG GLN A 26 1.034 -9.968 3.844 1.00 0.00 C ATOM 426 CD GLN A 26 1.064 -10.873 2.610 1.00 0.00 C ATOM 427 OE1 GLN A 26 -0.053 -11.336 2.120 1.00 0.00 O flip ATOM 428 NE2 GLN A 26 2.136 -11.162 2.077 1.00 0.00 N flip ATOM 0 H GLN A 26 -0.977 -9.546 5.683 1.00 0.00 H new ATOM 0 HA GLN A 26 1.043 -7.632 5.193 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.895 -9.117 3.341 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.466 -8.177 2.762 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.041 -9.617 4.070 1.00 0.00 H new ATOM 0 HG3 GLN A 26 0.692 -10.534 4.710 1.00 0.00 H new ATOM 0 HE21 GLN A 26 3.010 -10.800 2.460 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.150 -11.763 1.253 1.00 0.00 H new ATOM 437 N LYS A 27 -2.051 -6.668 4.498 1.00 0.00 N ATOM 438 CA LYS A 27 -2.871 -5.488 4.181 1.00 0.00 C ATOM 439 C LYS A 27 -2.594 -4.343 5.160 1.00 0.00 C ATOM 440 O LYS A 27 -2.367 -3.203 4.744 1.00 0.00 O ATOM 441 CB LYS A 27 -4.361 -5.864 4.219 1.00 0.00 C ATOM 442 CG LYS A 27 -5.212 -4.700 3.680 1.00 0.00 C ATOM 443 CD LYS A 27 -6.711 -5.011 3.849 1.00 0.00 C ATOM 444 CE LYS A 27 -7.165 -6.053 2.816 1.00 0.00 C ATOM 445 NZ LYS A 27 -7.083 -5.471 1.444 1.00 0.00 N ATOM 0 H LYS A 27 -2.585 -7.520 4.672 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.608 -5.147 3.180 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.534 -6.759 3.621 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.659 -6.100 5.240 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.962 -3.781 4.211 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.985 -4.532 2.627 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.900 -5.383 4.856 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.293 -4.097 3.732 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.538 -6.942 2.882 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.187 -6.367 3.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.342 -6.195 0.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.737 -4.666 1.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.112 -5.146 1.262 1.00 0.00 H new ATOM 459 N ARG A 28 -2.596 -4.665 6.453 1.00 0.00 N ATOM 460 CA ARG A 28 -2.326 -3.671 7.491 1.00 0.00 C ATOM 461 C ARG A 28 -0.841 -3.287 7.498 1.00 0.00 C ATOM 462 O ARG A 28 -0.489 -2.135 7.768 1.00 0.00 O ATOM 463 CB ARG A 28 -2.714 -4.231 8.870 1.00 0.00 C ATOM 464 CG ARG A 28 -4.230 -4.488 8.929 1.00 0.00 C ATOM 465 CD ARG A 28 -4.622 -4.969 10.332 1.00 0.00 C ATOM 466 NE ARG A 28 -6.024 -5.396 10.347 1.00 0.00 N ATOM 467 CZ ARG A 28 -6.604 -5.892 11.444 1.00 0.00 C ATOM 468 NH1 ARG A 28 -5.932 -6.014 12.557 1.00 0.00 N ATOM 469 NH2 ARG A 28 -7.853 -6.258 11.403 1.00 0.00 N ATOM 0 H ARG A 28 -2.781 -5.604 6.806 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.921 -2.783 7.277 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.173 -5.158 9.060 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.426 -3.527 9.651 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.773 -3.575 8.683 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.510 -5.235 8.187 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.979 -5.796 10.634 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.471 -4.167 11.055 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.575 -5.312 9.493 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.953 -5.729 12.596 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.386 -6.394 13.388 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.383 -6.165 10.537 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.301 -6.637 12.237 1.00 0.00 H new ATOM 483 N ALA A 29 0.020 -4.275 7.223 1.00 0.00 N ATOM 484 CA ALA A 29 1.471 -4.065 7.228 1.00 0.00 C ATOM 485 C ALA A 29 1.916 -2.991 6.231 1.00 0.00 C ATOM 486 O ALA A 29 2.576 -2.028 6.625 1.00 0.00 O ATOM 487 CB ALA A 29 2.183 -5.385 6.909 1.00 0.00 C ATOM 0 H ALA A 29 -0.264 -5.227 6.994 1.00 0.00 H new ATOM 0 HA ALA A 29 1.742 -3.715 8.224 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.261 -5.227 6.913 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.923 -6.130 7.661 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.872 -5.738 5.926 1.00 0.00 H new ATOM 493 N PHE A 30 1.578 -3.165 4.946 1.00 0.00 N ATOM 494 CA PHE A 30 1.990 -2.193 3.920 1.00 0.00 C ATOM 495 C PHE A 30 1.442 -0.792 4.206 1.00 0.00 C ATOM 496 O PHE A 30 2.186 0.194 4.126 1.00 0.00 O ATOM 497 CB PHE A 30 1.560 -2.668 2.524 1.00 0.00 C ATOM 498 CG PHE A 30 2.581 -3.665 2.005 1.00 0.00 C ATOM 499 CD1 PHE A 30 3.693 -3.211 1.284 1.00 0.00 C ATOM 500 CD2 PHE A 30 2.431 -5.034 2.259 1.00 0.00 C ATOM 501 CE1 PHE A 30 4.648 -4.120 0.818 1.00 0.00 C ATOM 502 CE2 PHE A 30 3.386 -5.943 1.791 1.00 0.00 C ATOM 503 CZ PHE A 30 4.496 -5.486 1.071 1.00 0.00 C ATOM 0 H PHE A 30 1.032 -3.952 4.595 1.00 0.00 H new ATOM 0 HA PHE A 30 3.078 -2.128 3.950 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.573 -3.129 2.571 1.00 0.00 H new ATOM 0 HB3 PHE A 30 1.483 -1.819 1.844 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.813 -2.156 1.087 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.577 -5.389 2.817 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.504 -3.766 0.262 1.00 0.00 H new ATOM 0 HE2 PHE A 30 3.267 -6.999 1.985 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.234 -6.188 0.712 1.00 0.00 H new ATOM 513 N ILE A 31 0.150 -0.697 4.554 1.00 0.00 N ATOM 514 CA ILE A 31 -0.460 0.605 4.860 1.00 0.00 C ATOM 515 C ILE A 31 0.280 1.292 6.023 1.00 0.00 C ATOM 516 O ILE A 31 0.504 2.504 5.983 1.00 0.00 O ATOM 517 CB ILE A 31 -1.972 0.441 5.149 1.00 0.00 C ATOM 518 CG1 ILE A 31 -2.691 0.103 3.818 1.00 0.00 C ATOM 519 CG2 ILE A 31 -2.545 1.739 5.747 1.00 0.00 C ATOM 520 CD1 ILE A 31 -4.210 -0.063 4.019 1.00 0.00 C ATOM 0 H ILE A 31 -0.484 -1.493 4.630 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.363 1.253 3.989 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.126 -0.361 5.870 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.504 0.894 3.092 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.276 -0.815 3.403 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.609 1.610 5.945 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.028 1.970 6.678 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.404 2.558 5.041 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.680 -0.299 3.064 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.397 -0.872 4.726 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.629 0.864 4.410 1.00 0.00 H new ATOM 532 N ARG A 32 0.695 0.508 7.026 1.00 0.00 N ATOM 533 CA ARG A 32 1.457 1.061 8.152 1.00 0.00 C ATOM 534 C ARG A 32 2.896 1.370 7.709 1.00 0.00 C ATOM 535 O ARG A 32 3.523 2.319 8.200 1.00 0.00 O ATOM 536 CB ARG A 32 1.470 0.078 9.333 1.00 0.00 C ATOM 537 CG ARG A 32 0.080 0.027 9.990 1.00 0.00 C ATOM 538 CD ARG A 32 0.109 -0.918 11.198 1.00 0.00 C ATOM 539 NE ARG A 32 -1.240 -1.083 11.746 1.00 0.00 N ATOM 540 CZ ARG A 32 -1.476 -1.802 12.848 1.00 0.00 C ATOM 541 NH1 ARG A 32 -0.500 -2.396 13.479 1.00 0.00 N ATOM 542 NH2 ARG A 32 -2.694 -1.914 13.295 1.00 0.00 N ATOM 0 H ARG A 32 0.520 -0.495 7.081 1.00 0.00 H new ATOM 0 HA ARG A 32 0.976 1.984 8.476 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.754 -0.916 8.987 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.216 0.386 10.065 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.220 1.026 10.306 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.661 -0.315 9.268 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.509 -1.887 10.901 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.774 -0.520 11.964 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.024 -0.635 11.271 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.456 -2.314 13.132 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.693 -2.942 14.319 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.461 -1.455 12.805 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.881 -2.461 14.135 1.00 0.00 H new ATOM 556 N SER A 33 3.406 0.553 6.775 1.00 0.00 N ATOM 557 CA SER A 33 4.765 0.721 6.258 1.00 0.00 C ATOM 558 C SER A 33 4.946 2.109 5.646 1.00 0.00 C ATOM 559 O SER A 33 6.038 2.679 5.721 1.00 0.00 O ATOM 560 CB SER A 33 5.083 -0.356 5.212 1.00 0.00 C ATOM 561 OG SER A 33 6.478 -0.339 4.924 1.00 0.00 O ATOM 0 H SER A 33 2.895 -0.229 6.365 1.00 0.00 H new ATOM 0 HA SER A 33 5.456 0.615 7.094 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.789 -1.338 5.584 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.510 -0.175 4.302 1.00 0.00 H new ATOM 0 HG SER A 33 6.710 -1.123 4.384 1.00 0.00 H new ATOM 567 N LEU A 34 3.873 2.653 5.045 1.00 0.00 N ATOM 568 CA LEU A 34 3.940 3.992 4.437 1.00 0.00 C ATOM 569 C LEU A 34 4.482 5.000 5.455 1.00 0.00 C ATOM 570 O LEU A 34 5.422 5.747 5.166 1.00 0.00 O ATOM 571 CB LEU A 34 2.540 4.453 3.976 1.00 0.00 C ATOM 572 CG LEU A 34 2.335 4.224 2.466 1.00 0.00 C ATOM 573 CD1 LEU A 34 3.346 5.063 1.659 1.00 0.00 C ATOM 574 CD2 LEU A 34 2.492 2.730 2.132 1.00 0.00 C ATOM 0 H LEU A 34 2.965 2.195 4.968 1.00 0.00 H new ATOM 0 HA LEU A 34 4.603 3.940 3.573 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.776 3.911 4.534 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.411 5.511 4.205 1.00 0.00 H new ATOM 0 HG LEU A 34 1.327 4.539 2.195 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.192 4.893 0.593 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.202 6.120 1.882 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.360 4.770 1.930 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.345 2.579 1.063 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.492 2.398 2.412 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.750 2.154 2.685 1.00 0.00 H new ATOM 586 N TYR A 35 3.888 4.996 6.650 1.00 0.00 N ATOM 587 CA TYR A 35 4.313 5.892 7.722 1.00 0.00 C ATOM 588 C TYR A 35 5.753 5.576 8.132 1.00 0.00 C ATOM 589 O TYR A 35 6.537 6.486 8.420 1.00 0.00 O ATOM 590 CB TYR A 35 3.377 5.742 8.932 1.00 0.00 C ATOM 591 CG TYR A 35 3.724 6.778 9.986 1.00 0.00 C ATOM 592 CD1 TYR A 35 3.187 8.072 9.905 1.00 0.00 C ATOM 593 CD2 TYR A 35 4.587 6.445 11.042 1.00 0.00 C ATOM 594 CE1 TYR A 35 3.512 9.027 10.875 1.00 0.00 C ATOM 595 CE2 TYR A 35 4.910 7.404 12.012 1.00 0.00 C ATOM 596 CZ TYR A 35 4.372 8.694 11.928 1.00 0.00 C ATOM 597 OH TYR A 35 4.691 9.636 12.883 1.00 0.00 O ATOM 0 H TYR A 35 3.112 4.382 6.898 1.00 0.00 H new ATOM 0 HA TYR A 35 4.267 6.920 7.362 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.340 5.863 8.618 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.468 4.740 9.351 1.00 0.00 H new ATOM 0 HD1 TYR A 35 2.523 8.331 9.094 1.00 0.00 H new ATOM 0 HD2 TYR A 35 5.002 5.450 11.107 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.099 10.023 10.811 1.00 0.00 H new ATOM 0 HE2 TYR A 35 5.574 7.148 12.824 1.00 0.00 H new ATOM 0 HH TYR A 35 5.298 9.240 13.543 1.00 0.00 H new ATOM 607 N ASP A 36 6.082 4.279 8.168 1.00 0.00 N ATOM 608 CA ASP A 36 7.426 3.835 8.558 1.00 0.00 C ATOM 609 C ASP A 36 8.505 4.415 7.635 1.00 0.00 C ATOM 610 O ASP A 36 9.591 4.772 8.100 1.00 0.00 O ATOM 611 CB ASP A 36 7.504 2.303 8.542 1.00 0.00 C ATOM 612 CG ASP A 36 8.835 1.837 9.134 1.00 0.00 C ATOM 613 OD1 ASP A 36 8.921 1.743 10.348 1.00 0.00 O ATOM 614 OD2 ASP A 36 9.751 1.586 8.367 1.00 0.00 O ATOM 0 H ASP A 36 5.440 3.522 7.933 1.00 0.00 H new ATOM 0 HA ASP A 36 7.611 4.201 9.568 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.676 1.883 9.114 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.404 1.937 7.520 1.00 0.00 H new ATOM 619 N ASP A 37 8.205 4.503 6.332 1.00 0.00 N ATOM 620 CA ASP A 37 9.168 5.041 5.360 1.00 0.00 C ATOM 621 C ASP A 37 8.444 5.532 4.088 1.00 0.00 C ATOM 622 O ASP A 37 8.337 4.800 3.096 1.00 0.00 O ATOM 623 CB ASP A 37 10.228 3.965 5.018 1.00 0.00 C ATOM 624 CG ASP A 37 11.640 4.525 5.224 1.00 0.00 C ATOM 625 OD1 ASP A 37 12.004 5.441 4.503 1.00 0.00 O ATOM 626 OD2 ASP A 37 12.335 4.031 6.098 1.00 0.00 O ATOM 0 H ASP A 37 7.314 4.212 5.929 1.00 0.00 H new ATOM 0 HA ASP A 37 9.675 5.898 5.803 1.00 0.00 H new ATOM 0 HB2 ASP A 37 10.082 3.088 5.648 1.00 0.00 H new ATOM 0 HB3 ASP A 37 10.106 3.640 3.985 1.00 0.00 H new ATOM 631 N PRO A 38 7.945 6.759 4.104 1.00 0.00 N ATOM 632 CA PRO A 38 7.219 7.358 2.934 1.00 0.00 C ATOM 633 C PRO A 38 8.047 7.322 1.645 1.00 0.00 C ATOM 634 O PRO A 38 7.492 7.335 0.542 1.00 0.00 O ATOM 635 CB PRO A 38 6.956 8.808 3.365 1.00 0.00 C ATOM 636 CG PRO A 38 7.025 8.804 4.855 1.00 0.00 C ATOM 637 CD PRO A 38 8.013 7.705 5.237 1.00 0.00 C ATOM 0 HA PRO A 38 6.311 6.802 2.701 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.698 9.484 2.940 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.980 9.149 3.019 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.356 9.772 5.231 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.044 8.612 5.289 1.00 0.00 H new ATOM 0 HD2 PRO A 38 9.020 8.101 5.368 1.00 0.00 H new ATOM 0 HD3 PRO A 38 7.735 7.226 6.175 1.00 0.00 H new ATOM 645 N SER A 39 9.373 7.287 1.802 1.00 0.00 N ATOM 646 CA SER A 39 10.286 7.263 0.658 1.00 0.00 C ATOM 647 C SER A 39 10.055 6.031 -0.220 1.00 0.00 C ATOM 648 O SER A 39 10.282 6.082 -1.432 1.00 0.00 O ATOM 649 CB SER A 39 11.739 7.272 1.154 1.00 0.00 C ATOM 650 OG SER A 39 12.039 6.026 1.776 1.00 0.00 O ATOM 0 H SER A 39 9.837 7.275 2.710 1.00 0.00 H new ATOM 0 HA SER A 39 10.091 8.151 0.056 1.00 0.00 H new ATOM 0 HB2 SER A 39 12.418 7.446 0.319 1.00 0.00 H new ATOM 0 HB3 SER A 39 11.888 8.088 1.861 1.00 0.00 H new ATOM 0 HG SER A 39 11.946 6.115 2.748 1.00 0.00 H new ATOM 656 N GLN A 40 9.624 4.924 0.399 1.00 0.00 N ATOM 657 CA GLN A 40 9.387 3.676 -0.336 1.00 0.00 C ATOM 658 C GLN A 40 7.933 3.563 -0.811 1.00 0.00 C ATOM 659 O GLN A 40 7.530 2.508 -1.289 1.00 0.00 O ATOM 660 CB GLN A 40 9.723 2.465 0.561 1.00 0.00 C ATOM 661 CG GLN A 40 11.104 2.635 1.225 1.00 0.00 C ATOM 662 CD GLN A 40 12.204 2.778 0.173 1.00 0.00 C ATOM 663 OE1 GLN A 40 12.392 1.891 -0.659 1.00 0.00 O ATOM 664 NE2 GLN A 40 12.943 3.854 0.161 1.00 0.00 N ATOM 0 H GLN A 40 9.434 4.867 1.399 1.00 0.00 H new ATOM 0 HA GLN A 40 10.034 3.685 -1.213 1.00 0.00 H new ATOM 0 HB2 GLN A 40 8.958 2.353 1.329 1.00 0.00 H new ATOM 0 HB3 GLN A 40 9.712 1.552 -0.035 1.00 0.00 H new ATOM 0 HG2 GLN A 40 11.096 3.514 1.870 1.00 0.00 H new ATOM 0 HG3 GLN A 40 11.314 1.775 1.861 1.00 0.00 H new ATOM 0 HE21 GLN A 40 12.786 4.588 0.851 1.00 0.00 H new ATOM 0 HE22 GLN A 40 13.678 3.960 -0.539 1.00 0.00 H new ATOM 673 N SER A 41 7.150 4.644 -0.670 1.00 0.00 N ATOM 674 CA SER A 41 5.728 4.639 -1.075 1.00 0.00 C ATOM 675 C SER A 41 5.503 3.964 -2.431 1.00 0.00 C ATOM 676 O SER A 41 4.645 3.083 -2.553 1.00 0.00 O ATOM 677 CB SER A 41 5.198 6.074 -1.143 1.00 0.00 C ATOM 678 OG SER A 41 6.132 6.894 -1.837 1.00 0.00 O ATOM 0 H SER A 41 7.472 5.530 -0.281 1.00 0.00 H new ATOM 0 HA SER A 41 5.189 4.065 -0.321 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.234 6.093 -1.651 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.036 6.461 -0.137 1.00 0.00 H new ATOM 0 HG SER A 41 6.801 7.233 -1.207 1.00 0.00 H new ATOM 684 N ALA A 42 6.272 4.380 -3.435 1.00 0.00 N ATOM 685 CA ALA A 42 6.148 3.809 -4.777 1.00 0.00 C ATOM 686 C ALA A 42 6.478 2.315 -4.767 1.00 0.00 C ATOM 687 O ALA A 42 5.823 1.520 -5.450 1.00 0.00 O ATOM 688 CB ALA A 42 7.093 4.538 -5.740 1.00 0.00 C ATOM 0 H ALA A 42 6.984 5.106 -3.347 1.00 0.00 H new ATOM 0 HA ALA A 42 5.117 3.934 -5.109 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.997 4.110 -6.738 1.00 0.00 H new ATOM 0 HB2 ALA A 42 6.833 5.596 -5.773 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.121 4.427 -5.395 1.00 0.00 H new ATOM 694 N ASN A 43 7.498 1.946 -3.987 1.00 0.00 N ATOM 695 CA ASN A 43 7.921 0.547 -3.891 1.00 0.00 C ATOM 696 C ASN A 43 6.886 -0.289 -3.141 1.00 0.00 C ATOM 697 O ASN A 43 6.491 -1.348 -3.611 1.00 0.00 O ATOM 698 CB ASN A 43 9.272 0.440 -3.167 1.00 0.00 C ATOM 699 CG ASN A 43 10.382 1.156 -3.943 1.00 0.00 C ATOM 700 OD1 ASN A 43 10.213 1.517 -5.110 1.00 0.00 O ATOM 701 ND2 ASN A 43 11.523 1.377 -3.354 1.00 0.00 N ATOM 0 H ASN A 43 8.043 2.592 -3.416 1.00 0.00 H new ATOM 0 HA ASN A 43 8.020 0.164 -4.907 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.187 0.872 -2.170 1.00 0.00 H new ATOM 0 HB3 ASN A 43 9.535 -0.610 -3.039 1.00 0.00 H new ATOM 0 HD21 ASN A 43 12.274 1.848 -3.858 1.00 0.00 H new ATOM 0 HD22 ASN A 43 11.665 1.079 -2.389 1.00 0.00 H new ATOM 708 N LEU A 44 6.464 0.197 -1.971 1.00 0.00 N ATOM 709 CA LEU A 44 5.482 -0.511 -1.140 1.00 0.00 C ATOM 710 C LEU A 44 4.189 -0.770 -1.917 1.00 0.00 C ATOM 711 O LEU A 44 3.641 -1.872 -1.870 1.00 0.00 O ATOM 712 CB LEU A 44 5.145 0.328 0.092 1.00 0.00 C ATOM 713 CG LEU A 44 6.396 0.585 0.962 1.00 0.00 C ATOM 714 CD1 LEU A 44 6.067 1.628 2.043 1.00 0.00 C ATOM 715 CD2 LEU A 44 6.851 -0.714 1.641 1.00 0.00 C ATOM 0 H LEU A 44 6.787 1.080 -1.575 1.00 0.00 H new ATOM 0 HA LEU A 44 5.920 -1.464 -0.844 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.716 1.280 -0.221 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.387 -0.183 0.685 1.00 0.00 H new ATOM 0 HG LEU A 44 7.197 0.953 0.321 1.00 0.00 H new ATOM 0 HD11 LEU A 44 6.950 1.808 2.656 1.00 0.00 H new ATOM 0 HD12 LEU A 44 5.759 2.559 1.568 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.258 1.257 2.673 1.00 0.00 H new ATOM 0 HD21 LEU A 44 7.733 -0.517 2.250 1.00 0.00 H new ATOM 0 HD22 LEU A 44 6.050 -1.093 2.275 1.00 0.00 H new ATOM 0 HD23 LEU A 44 7.094 -1.456 0.881 1.00 0.00 H new ATOM 727 N LEU A 45 3.714 0.258 -2.634 1.00 0.00 N ATOM 728 CA LEU A 45 2.487 0.143 -3.431 1.00 0.00 C ATOM 729 C LEU A 45 2.651 -0.951 -4.487 1.00 0.00 C ATOM 730 O LEU A 45 1.797 -1.830 -4.630 1.00 0.00 O ATOM 731 CB LEU A 45 2.190 1.496 -4.101 1.00 0.00 C ATOM 732 CG LEU A 45 1.016 1.384 -5.102 1.00 0.00 C ATOM 733 CD1 LEU A 45 -0.254 0.900 -4.386 1.00 0.00 C ATOM 734 CD2 LEU A 45 0.754 2.758 -5.737 1.00 0.00 C ATOM 0 H LEU A 45 4.159 1.175 -2.678 1.00 0.00 H new ATOM 0 HA LEU A 45 1.653 -0.126 -2.783 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.950 2.237 -3.338 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.081 1.850 -4.620 1.00 0.00 H new ATOM 0 HG LEU A 45 1.280 0.663 -5.876 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.071 0.826 -5.104 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -0.071 -0.079 -3.943 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.522 1.609 -3.602 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.073 2.681 -6.443 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.500 3.477 -4.958 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.649 3.093 -6.262 1.00 0.00 H new ATOM 746 N ALA A 46 3.771 -0.885 -5.200 1.00 0.00 N ATOM 747 CA ALA A 46 4.080 -1.877 -6.233 1.00 0.00 C ATOM 748 C ALA A 46 4.222 -3.261 -5.595 1.00 0.00 C ATOM 749 O ALA A 46 3.709 -4.258 -6.109 1.00 0.00 O ATOM 750 CB ALA A 46 5.387 -1.498 -6.940 1.00 0.00 C ATOM 0 H ALA A 46 4.479 -0.160 -5.085 1.00 0.00 H new ATOM 0 HA ALA A 46 3.270 -1.899 -6.962 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.613 -2.238 -7.707 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.279 -0.517 -7.403 1.00 0.00 H new ATOM 0 HB3 ALA A 46 6.199 -1.469 -6.213 1.00 0.00 H new ATOM 756 N GLU A 47 4.916 -3.293 -4.459 1.00 0.00 N ATOM 757 CA GLU A 47 5.140 -4.526 -3.710 1.00 0.00 C ATOM 758 C GLU A 47 3.814 -5.136 -3.252 1.00 0.00 C ATOM 759 O GLU A 47 3.644 -6.359 -3.274 1.00 0.00 O ATOM 760 CB GLU A 47 6.020 -4.218 -2.488 1.00 0.00 C ATOM 761 CG GLU A 47 7.495 -4.077 -2.914 1.00 0.00 C ATOM 762 CD GLU A 47 8.065 -5.431 -3.357 1.00 0.00 C ATOM 763 OE1 GLU A 47 8.085 -6.345 -2.544 1.00 0.00 O ATOM 764 OE2 GLU A 47 8.474 -5.537 -4.505 1.00 0.00 O ATOM 0 H GLU A 47 5.337 -2.467 -4.034 1.00 0.00 H new ATOM 0 HA GLU A 47 5.639 -5.246 -4.358 1.00 0.00 H new ATOM 0 HB2 GLU A 47 5.683 -3.298 -2.011 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.922 -5.014 -1.750 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.576 -3.359 -3.730 1.00 0.00 H new ATOM 0 HG3 GLU A 47 8.082 -3.684 -2.084 1.00 0.00 H new ATOM 771 N ALA A 48 2.878 -4.281 -2.842 1.00 0.00 N ATOM 772 CA ALA A 48 1.573 -4.748 -2.387 1.00 0.00 C ATOM 773 C ALA A 48 0.842 -5.433 -3.536 1.00 0.00 C ATOM 774 O ALA A 48 0.286 -6.523 -3.373 1.00 0.00 O ATOM 775 CB ALA A 48 0.747 -3.567 -1.874 1.00 0.00 C ATOM 0 H ALA A 48 2.999 -3.269 -2.816 1.00 0.00 H new ATOM 0 HA ALA A 48 1.712 -5.462 -1.575 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.226 -3.923 -1.536 1.00 0.00 H new ATOM 0 HB2 ALA A 48 1.268 -3.092 -1.043 1.00 0.00 H new ATOM 0 HB3 ALA A 48 0.609 -2.843 -2.677 1.00 0.00 H new ATOM 781 N LYS A 49 0.865 -4.788 -4.704 1.00 0.00 N ATOM 782 CA LYS A 49 0.222 -5.337 -5.888 1.00 0.00 C ATOM 783 C LYS A 49 0.891 -6.657 -6.281 1.00 0.00 C ATOM 784 O LYS A 49 0.233 -7.564 -6.795 1.00 0.00 O ATOM 785 CB LYS A 49 0.306 -4.323 -7.031 1.00 0.00 C ATOM 786 CG LYS A 49 -0.779 -4.623 -8.074 1.00 0.00 C ATOM 787 CD LYS A 49 -0.864 -3.459 -9.077 1.00 0.00 C ATOM 788 CE LYS A 49 -2.296 -2.907 -9.138 1.00 0.00 C ATOM 789 NZ LYS A 49 -2.279 -1.539 -9.736 1.00 0.00 N ATOM 0 H LYS A 49 1.322 -3.888 -4.850 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.828 -5.537 -5.675 1.00 0.00 H new ATOM 0 HB2 LYS A 49 0.180 -3.312 -6.643 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.291 -4.366 -7.495 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.549 -5.551 -8.597 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -1.742 -4.764 -7.582 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.175 -2.667 -8.784 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.556 -3.800 -10.066 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -2.926 -3.568 -9.733 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -2.726 -2.872 -8.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -3.043 -1.457 -10.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -2.419 -0.831 -8.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -1.363 -1.375 -10.201 1.00 0.00 H new ATOM 803 N LYS A 50 2.204 -6.754 -6.022 1.00 0.00 N ATOM 804 CA LYS A 50 2.961 -7.966 -6.329 1.00 0.00 C ATOM 805 C LYS A 50 2.387 -9.150 -5.545 1.00 0.00 C ATOM 806 O LYS A 50 2.200 -10.237 -6.096 1.00 0.00 O ATOM 807 CB LYS A 50 4.435 -7.755 -5.957 1.00 0.00 C ATOM 808 CG LYS A 50 5.289 -8.912 -6.499 1.00 0.00 C ATOM 809 CD LYS A 50 6.775 -8.619 -6.238 1.00 0.00 C ATOM 810 CE LYS A 50 7.129 -8.921 -4.775 1.00 0.00 C ATOM 811 NZ LYS A 50 8.486 -8.381 -4.471 1.00 0.00 N ATOM 0 H LYS A 50 2.758 -6.007 -5.602 1.00 0.00 H new ATOM 0 HA LYS A 50 2.886 -8.180 -7.395 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.789 -6.809 -6.366 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.539 -7.693 -4.874 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.002 -9.847 -6.017 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.114 -9.037 -7.568 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.394 -9.224 -6.901 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.992 -7.575 -6.464 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.390 -8.473 -4.111 1.00 0.00 H new ATOM 0 HE3 LYS A 50 7.106 -9.996 -4.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.454 -7.843 -3.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.159 -9.168 -4.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.792 -7.756 -5.244 1.00 0.00 H new ATOM 825 N LEU A 51 2.090 -8.908 -4.261 1.00 0.00 N ATOM 826 CA LEU A 51 1.507 -9.941 -3.399 1.00 0.00 C ATOM 827 C LEU A 51 0.139 -10.353 -3.938 1.00 0.00 C ATOM 828 O LEU A 51 -0.203 -11.537 -3.942 1.00 0.00 O ATOM 829 CB LEU A 51 1.376 -9.407 -1.960 1.00 0.00 C ATOM 830 CG LEU A 51 2.761 -9.373 -1.291 1.00 0.00 C ATOM 831 CD1 LEU A 51 2.684 -8.561 0.005 1.00 0.00 C ATOM 832 CD2 LEU A 51 3.230 -10.803 -0.972 1.00 0.00 C ATOM 0 H LEU A 51 2.243 -8.011 -3.800 1.00 0.00 H new ATOM 0 HA LEU A 51 2.159 -10.814 -3.391 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.942 -8.407 -1.971 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.700 -10.041 -1.387 1.00 0.00 H new ATOM 0 HG LEU A 51 3.473 -8.908 -1.973 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.666 -8.537 0.478 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.366 -7.543 -0.222 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.966 -9.023 0.682 1.00 0.00 H new ATOM 0 HD21 LEU A 51 4.211 -10.767 -0.499 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.518 -11.277 -0.296 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.293 -11.380 -1.895 1.00 0.00 H new ATOM 844 N ASN A 52 -0.623 -9.365 -4.412 1.00 0.00 N ATOM 845 CA ASN A 52 -1.945 -9.623 -4.982 1.00 0.00 C ATOM 846 C ASN A 52 -1.817 -10.492 -6.233 1.00 0.00 C ATOM 847 O ASN A 52 -2.513 -11.501 -6.375 1.00 0.00 O ATOM 848 CB ASN A 52 -2.620 -8.286 -5.327 1.00 0.00 C ATOM 849 CG ASN A 52 -3.864 -8.496 -6.197 1.00 0.00 C ATOM 850 OD1 ASN A 52 -4.976 -8.893 -5.653 1.00 0.00 O flip ATOM 851 ND2 ASN A 52 -3.817 -8.287 -7.409 1.00 0.00 N flip ATOM 0 H ASN A 52 -0.348 -8.383 -4.412 1.00 0.00 H new ATOM 0 HA ASN A 52 -2.556 -10.156 -4.254 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.899 -7.770 -4.408 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -1.912 -7.644 -5.851 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -2.946 -7.975 -7.839 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -4.649 -8.425 -7.983 1.00 0.00 H new ATOM 858 N ASP A 53 -0.925 -10.083 -7.133 1.00 0.00 N ATOM 859 CA ASP A 53 -0.704 -10.811 -8.379 1.00 0.00 C ATOM 860 C ASP A 53 -0.186 -12.222 -8.110 1.00 0.00 C ATOM 861 O ASP A 53 -0.547 -13.166 -8.819 1.00 0.00 O ATOM 862 CB ASP A 53 0.303 -10.044 -9.247 1.00 0.00 C ATOM 863 CG ASP A 53 0.456 -10.709 -10.620 1.00 0.00 C ATOM 864 OD1 ASP A 53 -0.359 -10.434 -11.486 1.00 0.00 O ATOM 865 OD2 ASP A 53 1.385 -11.485 -10.782 1.00 0.00 O ATOM 0 H ASP A 53 -0.344 -9.252 -7.022 1.00 0.00 H new ATOM 0 HA ASP A 53 -1.656 -10.895 -8.903 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -0.029 -9.013 -9.372 1.00 0.00 H new ATOM 0 HB3 ASP A 53 1.270 -10.009 -8.745 1.00 0.00 H new ATOM 870 N ALA A 54 0.687 -12.350 -7.109 1.00 0.00 N ATOM 871 CA ALA A 54 1.282 -13.643 -6.786 1.00 0.00 C ATOM 872 C ALA A 54 0.292 -14.583 -6.082 1.00 0.00 C ATOM 873 O ALA A 54 0.127 -15.733 -6.494 1.00 0.00 O ATOM 874 CB ALA A 54 2.513 -13.438 -5.896 1.00 0.00 C ATOM 0 H ALA A 54 0.994 -11.580 -6.514 1.00 0.00 H new ATOM 0 HA ALA A 54 1.569 -14.112 -7.727 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.954 -14.406 -5.657 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.245 -12.825 -6.423 1.00 0.00 H new ATOM 0 HB3 ALA A 54 2.216 -12.937 -4.975 1.00 0.00 H new ATOM 880 N GLN A 55 -0.345 -14.090 -5.014 1.00 0.00 N ATOM 881 CA GLN A 55 -1.302 -14.897 -4.244 1.00 0.00 C ATOM 882 C GLN A 55 -2.544 -15.247 -5.068 1.00 0.00 C ATOM 883 O GLN A 55 -3.193 -16.264 -4.808 1.00 0.00 O ATOM 884 CB GLN A 55 -1.714 -14.163 -2.957 1.00 0.00 C ATOM 885 CG GLN A 55 -0.503 -14.024 -2.026 1.00 0.00 C ATOM 886 CD GLN A 55 -0.837 -13.051 -0.902 1.00 0.00 C ATOM 887 OE1 GLN A 55 -1.247 -11.852 -1.208 1.00 0.00 O flip ATOM 888 NE2 GLN A 55 -0.723 -13.387 0.276 1.00 0.00 N flip ATOM 0 H GLN A 55 -0.217 -13.141 -4.663 1.00 0.00 H new ATOM 0 HA GLN A 55 -0.802 -15.829 -3.981 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -2.111 -13.178 -3.201 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -2.510 -14.712 -2.454 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -0.235 -14.996 -1.612 1.00 0.00 H new ATOM 0 HG3 GLN A 55 0.361 -13.667 -2.586 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -0.402 -14.326 0.510 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -0.950 -12.726 1.019 1.00 0.00 H new ATOM 897 N ALA A 56 -2.878 -14.395 -6.047 1.00 0.00 N ATOM 898 CA ALA A 56 -4.058 -14.617 -6.893 1.00 0.00 C ATOM 899 C ALA A 56 -4.000 -15.992 -7.583 1.00 0.00 C ATOM 900 O ALA A 56 -2.916 -16.463 -7.943 1.00 0.00 O ATOM 901 CB ALA A 56 -4.156 -13.518 -7.958 1.00 0.00 C ATOM 0 H ALA A 56 -2.351 -13.551 -6.272 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.938 -14.588 -6.251 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -5.034 -13.692 -8.580 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.242 -12.546 -7.471 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.261 -13.534 -8.581 1.00 0.00 H new ATOM 907 N PRO A 57 -5.137 -16.639 -7.771 1.00 0.00 N ATOM 908 CA PRO A 57 -5.199 -17.981 -8.427 1.00 0.00 C ATOM 909 C PRO A 57 -4.676 -17.936 -9.862 1.00 0.00 C ATOM 910 O PRO A 57 -4.438 -16.857 -10.412 1.00 0.00 O ATOM 911 CB PRO A 57 -6.688 -18.364 -8.383 1.00 0.00 C ATOM 912 CG PRO A 57 -7.431 -17.093 -8.136 1.00 0.00 C ATOM 913 CD PRO A 57 -6.480 -16.162 -7.390 1.00 0.00 C ATOM 0 HA PRO A 57 -4.570 -18.711 -7.919 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -7.001 -18.823 -9.321 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -6.881 -19.089 -7.593 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -7.752 -16.644 -9.076 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -8.330 -17.279 -7.548 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -6.631 -15.122 -7.680 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -6.632 -16.217 -6.312 1.00 0.00 H new ATOM 921 N LYS A 58 -4.502 -19.123 -10.449 1.00 0.00 N ATOM 922 CA LYS A 58 -4.011 -19.251 -11.819 1.00 0.00 C ATOM 923 C LYS A 58 -2.598 -18.634 -11.951 1.00 0.00 C ATOM 924 O LYS A 58 -1.771 -18.928 -11.101 1.00 0.00 O ATOM 925 CB LYS A 58 -5.013 -18.585 -12.783 1.00 0.00 C ATOM 926 CG LYS A 58 -4.847 -19.178 -14.189 1.00 0.00 C ATOM 927 CD LYS A 58 -5.680 -18.376 -15.206 1.00 0.00 C ATOM 928 CE LYS A 58 -5.142 -16.939 -15.339 1.00 0.00 C ATOM 929 NZ LYS A 58 -3.649 -16.951 -15.418 1.00 0.00 N ATOM 930 OXT LYS A 58 -2.353 -17.886 -12.895 1.00 0.00 O ATOM 0 H LYS A 58 -4.696 -20.013 -9.991 1.00 0.00 H new ATOM 0 HA LYS A 58 -3.927 -20.306 -12.080 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -6.032 -18.741 -12.429 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -4.847 -17.508 -12.810 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -3.796 -19.163 -14.476 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -5.163 -20.221 -14.191 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -5.653 -18.871 -16.177 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -6.723 -18.351 -14.890 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -5.557 -16.469 -16.231 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -5.463 -16.342 -14.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -3.311 -16.022 -15.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -3.253 -17.155 -14.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -3.343 -17.684 -16.089 1.00 0.00 H new TER 944 LYS A 58