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= -5.57! C(o=-8.7!,f=-5.7!) USER MOD Set 1.2: A 55 GLN :FLIP amide:sc= -0.107 F(o=-8.5!,f=-5.7) USER MOD Set 2.1: A 39 SER OG : rot -106:sc= 1.48 USER MOD Set 2.2: A 40 GLN : amide:sc= 1.03 K(o=2.7,f=0.34) USER MOD Set 2.3: A 43 ASN : amide:sc= 0.213 K(o=2.7,f=1.3) USER MOD Set 3.1: A 21 ASN : amide:sc= -0.404 K(o=-0.65,f=-7!) USER MOD Set 3.2: A 52 ASN :FLIP amide:sc= -0.247 F(o=-1.9,f=-0.65) USER MOD Single : A 1 VAL N :NH3+ -165:sc= 0 (180deg=-0.197) USER MOD Single : A 3 ASN : amide:sc=-0.00156 X(o=-0.0016,f=-0.27) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.083 X(o=-0.083,f=-0.16) USER MOD Single : A 7 LYS NZ :NH3+ -158:sc= -0.0218 (180deg=-0.459) USER MOD Single : A 9 MET CE :methyl -168:sc= -0.167 (180deg=-0.27) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.161 K(o=-0.16,f=-2.2) USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-3.1!) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 27 LYS NZ :NH3+ -172:sc= -0.9 (180deg=-1.45) USER MOD Single : A 33 SER OG : rot 82:sc= 1.21 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 108:sc= 0.198 USER MOD Single : A 49 LYS NZ :NH3+ 166:sc=-0.00728 (180deg=-0.247) USER MOD Single : A 50 LYS NZ :NH3+ 135:sc= 0.76 (180deg=-0.116) USER MOD Single : A 58 LYS NZ :NH3+ 164:sc= 0.412 (180deg=-0.128) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 4.694 -8.625 -18.448 1.00 0.00 N ATOM 2 CA VAL A 1 4.537 -7.408 -17.601 1.00 0.00 C ATOM 3 C VAL A 1 3.351 -7.610 -16.656 1.00 0.00 C ATOM 4 O VAL A 1 3.511 -7.573 -15.434 1.00 0.00 O ATOM 5 CB VAL A 1 4.312 -6.179 -18.508 1.00 0.00 C ATOM 6 CG1 VAL A 1 3.871 -4.963 -17.670 1.00 0.00 C ATOM 7 CG2 VAL A 1 5.616 -5.838 -19.246 1.00 0.00 C ATOM 0 H1 VAL A 1 5.628 -8.612 -18.905 1.00 0.00 H new ATOM 0 H2 VAL A 1 4.612 -9.475 -17.854 1.00 0.00 H new ATOM 0 H3 VAL A 1 3.952 -8.639 -19.177 1.00 0.00 H new ATOM 0 HA VAL A 1 5.436 -7.240 -17.008 1.00 0.00 H new ATOM 0 HB VAL A 1 3.529 -6.417 -19.228 1.00 0.00 H new ATOM 0 HG11 VAL A 1 3.717 -4.106 -18.326 1.00 0.00 H new ATOM 0 HG12 VAL A 1 2.940 -5.196 -17.153 1.00 0.00 H new ATOM 0 HG13 VAL A 1 4.643 -4.726 -16.938 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.456 -4.970 -19.886 1.00 0.00 H new ATOM 0 HG22 VAL A 1 6.397 -5.614 -18.520 1.00 0.00 H new ATOM 0 HG23 VAL A 1 5.921 -6.688 -19.857 1.00 0.00 H new ATOM 17 N ASP A 2 2.163 -7.812 -17.237 1.00 0.00 N ATOM 18 CA ASP A 2 0.938 -8.004 -16.452 1.00 0.00 C ATOM 19 C ASP A 2 1.080 -9.178 -15.479 1.00 0.00 C ATOM 20 O ASP A 2 0.642 -9.089 -14.329 1.00 0.00 O ATOM 21 CB ASP A 2 -0.249 -8.260 -17.394 1.00 0.00 C ATOM 22 CG ASP A 2 -0.491 -7.042 -18.291 1.00 0.00 C ATOM 23 OD1 ASP A 2 -0.856 -6.002 -17.762 1.00 0.00 O ATOM 24 OD2 ASP A 2 -0.313 -7.165 -19.493 1.00 0.00 O ATOM 0 H ASP A 2 2.024 -7.847 -18.247 1.00 0.00 H new ATOM 0 HA ASP A 2 0.763 -7.097 -15.873 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -0.051 -9.138 -18.008 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -1.145 -8.474 -16.811 1.00 0.00 H new ATOM 29 N ASN A 3 1.691 -10.270 -15.947 1.00 0.00 N ATOM 30 CA ASN A 3 1.881 -11.453 -15.107 1.00 0.00 C ATOM 31 C ASN A 3 2.723 -11.112 -13.876 1.00 0.00 C ATOM 32 O ASN A 3 2.336 -11.420 -12.747 1.00 0.00 O ATOM 33 CB ASN A 3 2.571 -12.567 -15.912 1.00 0.00 C ATOM 34 CG ASN A 3 1.708 -12.985 -17.106 1.00 0.00 C ATOM 35 OD1 ASN A 3 0.497 -13.170 -16.971 1.00 0.00 O ATOM 36 ND2 ASN A 3 2.263 -13.149 -18.275 1.00 0.00 N ATOM 0 H ASN A 3 2.059 -10.358 -16.894 1.00 0.00 H new ATOM 0 HA ASN A 3 0.901 -11.799 -14.777 1.00 0.00 H new ATOM 0 HB2 ASN A 3 3.543 -12.220 -16.263 1.00 0.00 H new ATOM 0 HB3 ASN A 3 2.753 -13.428 -15.269 1.00 0.00 H new ATOM 0 HD21 ASN A 3 1.695 -13.430 -19.074 1.00 0.00 H new ATOM 0 HD22 ASN A 3 3.265 -12.997 -18.390 1.00 0.00 H new ATOM 43 N LYS A 4 3.869 -10.468 -14.105 1.00 0.00 N ATOM 44 CA LYS A 4 4.768 -10.080 -13.014 1.00 0.00 C ATOM 45 C LYS A 4 4.087 -9.094 -12.063 1.00 0.00 C ATOM 46 O LYS A 4 4.161 -9.243 -10.839 1.00 0.00 O ATOM 47 CB LYS A 4 6.031 -9.420 -13.595 1.00 0.00 C ATOM 48 CG LYS A 4 7.057 -9.153 -12.476 1.00 0.00 C ATOM 49 CD LYS A 4 8.202 -8.275 -13.009 1.00 0.00 C ATOM 50 CE LYS A 4 7.729 -6.818 -13.143 1.00 0.00 C ATOM 51 NZ LYS A 4 8.917 -5.922 -13.253 1.00 0.00 N ATOM 0 H LYS A 4 4.197 -10.204 -15.034 1.00 0.00 H new ATOM 0 HA LYS A 4 5.032 -10.979 -12.458 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.471 -10.066 -14.355 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.767 -8.484 -14.087 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.570 -8.659 -11.635 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.455 -10.097 -12.104 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.056 -8.328 -12.334 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.537 -8.648 -13.977 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.094 -6.709 -14.022 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.127 -6.538 -12.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.601 -4.935 -13.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.506 -6.020 -12.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.474 -6.185 -14.091 1.00 0.00 H new ATOM 65 N PHE A 5 3.455 -8.075 -12.648 1.00 0.00 N ATOM 66 CA PHE A 5 2.786 -7.028 -11.875 1.00 0.00 C ATOM 67 C PHE A 5 1.712 -7.598 -10.944 1.00 0.00 C ATOM 68 O PHE A 5 1.798 -7.437 -9.725 1.00 0.00 O ATOM 69 CB PHE A 5 2.159 -5.999 -12.840 1.00 0.00 C ATOM 70 CG PHE A 5 3.100 -4.820 -13.027 1.00 0.00 C ATOM 71 CD1 PHE A 5 4.355 -5.006 -13.626 1.00 0.00 C ATOM 72 CD2 PHE A 5 2.720 -3.543 -12.591 1.00 0.00 C ATOM 73 CE1 PHE A 5 5.221 -3.918 -13.788 1.00 0.00 C ATOM 74 CE2 PHE A 5 3.587 -2.457 -12.752 1.00 0.00 C ATOM 75 CZ PHE A 5 4.838 -2.644 -13.352 1.00 0.00 C ATOM 0 H PHE A 5 3.393 -7.953 -13.659 1.00 0.00 H new ATOM 0 HA PHE A 5 3.534 -6.543 -11.248 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.955 -6.468 -13.802 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.204 -5.653 -12.445 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.653 -5.988 -13.962 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.755 -3.397 -12.129 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.186 -4.062 -14.250 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.291 -1.475 -12.414 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.507 -1.806 -13.478 1.00 0.00 H new ATOM 85 N ASN A 6 0.697 -8.241 -11.524 1.00 0.00 N ATOM 86 CA ASN A 6 -0.403 -8.804 -10.734 1.00 0.00 C ATOM 87 C ASN A 6 0.082 -9.864 -9.735 1.00 0.00 C ATOM 88 O ASN A 6 -0.422 -9.931 -8.608 1.00 0.00 O ATOM 89 CB ASN A 6 -1.460 -9.408 -11.668 1.00 0.00 C ATOM 90 CG ASN A 6 -2.133 -8.303 -12.485 1.00 0.00 C ATOM 91 OD1 ASN A 6 -3.300 -7.984 -12.261 1.00 0.00 O ATOM 92 ND2 ASN A 6 -1.459 -7.696 -13.422 1.00 0.00 N ATOM 0 H ASN A 6 0.612 -8.385 -12.530 1.00 0.00 H new ATOM 0 HA ASN A 6 -0.841 -7.990 -10.157 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -0.995 -10.133 -12.336 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.207 -9.946 -11.085 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -1.899 -6.956 -13.969 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.492 -7.961 -13.607 1.00 0.00 H new ATOM 99 N LYS A 7 1.046 -10.695 -10.149 1.00 0.00 N ATOM 100 CA LYS A 7 1.569 -11.751 -9.271 1.00 0.00 C ATOM 101 C LYS A 7 2.241 -11.160 -8.027 1.00 0.00 C ATOM 102 O LYS A 7 1.987 -11.610 -6.907 1.00 0.00 O ATOM 103 CB LYS A 7 2.576 -12.622 -10.043 1.00 0.00 C ATOM 104 CG LYS A 7 3.031 -13.820 -9.188 1.00 0.00 C ATOM 105 CD LYS A 7 1.920 -14.884 -9.133 1.00 0.00 C ATOM 106 CE LYS A 7 2.434 -16.140 -8.418 1.00 0.00 C ATOM 107 NZ LYS A 7 3.476 -16.800 -9.256 1.00 0.00 N ATOM 0 H LYS A 7 1.476 -10.659 -11.073 1.00 0.00 H new ATOM 0 HA LYS A 7 0.729 -12.364 -8.944 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.121 -12.980 -10.966 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.441 -12.022 -10.326 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.939 -14.253 -9.608 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.275 -13.485 -8.180 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.050 -14.487 -8.609 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.596 -15.137 -10.143 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.849 -15.873 -7.446 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.610 -16.829 -8.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.556 -17.801 -8.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.209 -16.733 -10.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.391 -16.327 -9.109 1.00 0.00 H new ATOM 121 N GLU A 8 3.106 -10.164 -8.231 1.00 0.00 N ATOM 122 CA GLU A 8 3.823 -9.534 -7.116 1.00 0.00 C ATOM 123 C GLU A 8 2.854 -8.850 -6.144 1.00 0.00 C ATOM 124 O GLU A 8 2.960 -9.024 -4.926 1.00 0.00 O ATOM 125 CB GLU A 8 4.821 -8.502 -7.664 1.00 0.00 C ATOM 126 CG GLU A 8 5.703 -7.949 -6.524 1.00 0.00 C ATOM 127 CD GLU A 8 6.628 -9.033 -5.942 1.00 0.00 C ATOM 128 OE1 GLU A 8 7.073 -9.894 -6.691 1.00 0.00 O ATOM 129 OE2 GLU A 8 6.882 -8.983 -4.749 1.00 0.00 O ATOM 0 H GLU A 8 3.327 -9.778 -9.149 1.00 0.00 H new ATOM 0 HA GLU A 8 4.356 -10.313 -6.570 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.448 -8.963 -8.427 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.282 -7.685 -8.145 1.00 0.00 H new ATOM 0 HG2 GLU A 8 6.304 -7.120 -6.898 1.00 0.00 H new ATOM 0 HG3 GLU A 8 5.068 -7.550 -5.733 1.00 0.00 H new ATOM 136 N MET A 9 1.919 -8.072 -6.697 1.00 0.00 N ATOM 137 CA MET A 9 0.932 -7.346 -5.889 1.00 0.00 C ATOM 138 C MET A 9 0.116 -8.289 -5.011 1.00 0.00 C ATOM 139 O MET A 9 -0.351 -7.887 -3.946 1.00 0.00 O ATOM 140 CB MET A 9 -0.002 -6.546 -6.803 1.00 0.00 C ATOM 141 CG MET A 9 0.784 -5.412 -7.468 1.00 0.00 C ATOM 142 SD MET A 9 -0.305 -4.502 -8.589 1.00 0.00 S ATOM 143 CE MET A 9 0.979 -3.910 -9.717 1.00 0.00 C ATOM 0 H MET A 9 1.824 -7.928 -7.702 1.00 0.00 H new ATOM 0 HA MET A 9 1.475 -6.667 -5.232 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.432 -7.199 -7.562 1.00 0.00 H new ATOM 0 HB3 MET A 9 -0.832 -6.138 -6.226 1.00 0.00 H new ATOM 0 HG2 MET A 9 1.186 -4.740 -6.710 1.00 0.00 H new ATOM 0 HG3 MET A 9 1.633 -5.817 -8.018 1.00 0.00 H new ATOM 0 HE1 MET A 9 0.562 -3.147 -10.374 1.00 0.00 H new ATOM 0 HE2 MET A 9 1.801 -3.484 -9.141 1.00 0.00 H new ATOM 0 HE3 MET A 9 1.349 -4.742 -10.316 1.00 0.00 H new ATOM 153 N ARG A 10 -0.055 -9.540 -5.452 1.00 0.00 N ATOM 154 CA ARG A 10 -0.819 -10.521 -4.671 1.00 0.00 C ATOM 155 C ARG A 10 -0.287 -10.571 -3.232 1.00 0.00 C ATOM 156 O ARG A 10 -1.053 -10.745 -2.281 1.00 0.00 O ATOM 157 CB ARG A 10 -0.711 -11.911 -5.319 1.00 0.00 C ATOM 158 CG ARG A 10 -1.673 -12.891 -4.626 1.00 0.00 C ATOM 159 CD ARG A 10 -1.630 -14.252 -5.333 1.00 0.00 C ATOM 160 NE ARG A 10 -0.337 -14.902 -5.105 1.00 0.00 N ATOM 161 CZ ARG A 10 -0.063 -16.123 -5.577 1.00 0.00 C ATOM 162 NH1 ARG A 10 -0.949 -16.784 -6.273 1.00 0.00 N ATOM 163 NH2 ARG A 10 1.100 -16.659 -5.341 1.00 0.00 N ATOM 0 H ARG A 10 0.319 -9.894 -6.332 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.867 -10.221 -4.653 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.948 -11.846 -6.381 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.312 -12.278 -5.243 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.396 -13.007 -3.578 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.688 -12.493 -4.645 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.435 -14.887 -4.963 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.795 -14.119 -6.402 1.00 0.00 H new ATOM 0 HE ARG A 10 0.377 -14.408 -4.569 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.862 -16.370 -6.462 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.728 -17.715 -6.628 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.796 -16.148 -4.799 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.315 -17.590 -5.698 1.00 0.00 H new ATOM 177 N ASN A 11 1.034 -10.397 -3.096 1.00 0.00 N ATOM 178 CA ASN A 11 1.689 -10.401 -1.786 1.00 0.00 C ATOM 179 C ASN A 11 1.309 -9.160 -0.964 1.00 0.00 C ATOM 180 O ASN A 11 1.187 -9.240 0.261 1.00 0.00 O ATOM 181 CB ASN A 11 3.212 -10.451 -1.969 1.00 0.00 C ATOM 182 CG ASN A 11 3.899 -10.636 -0.616 1.00 0.00 C ATOM 183 OD1 ASN A 11 4.536 -9.712 -0.110 1.00 0.00 O ATOM 184 ND2 ASN A 11 3.802 -11.779 0.003 1.00 0.00 N ATOM 0 H ASN A 11 1.669 -10.252 -3.880 1.00 0.00 H new ATOM 0 HA ASN A 11 1.351 -11.284 -1.243 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.479 -11.271 -2.636 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.560 -9.531 -2.439 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.254 -11.909 0.908 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.274 -12.544 -0.418 1.00 0.00 H new ATOM 191 N ALA A 12 1.145 -8.015 -1.645 1.00 0.00 N ATOM 192 CA ALA A 12 0.802 -6.753 -0.971 1.00 0.00 C ATOM 193 C ALA A 12 -0.022 -5.839 -1.886 1.00 0.00 C ATOM 194 O ALA A 12 0.465 -5.403 -2.933 1.00 0.00 O ATOM 195 CB ALA A 12 2.094 -6.025 -0.576 1.00 0.00 C ATOM 0 H ALA A 12 1.244 -7.937 -2.657 1.00 0.00 H new ATOM 0 HA ALA A 12 0.207 -6.988 -0.089 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.846 -5.089 -0.076 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.674 -6.654 0.099 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.681 -5.814 -1.470 1.00 0.00 H new ATOM 201 N TYR A 13 -1.264 -5.538 -1.477 1.00 0.00 N ATOM 202 CA TYR A 13 -2.137 -4.657 -2.263 1.00 0.00 C ATOM 203 C TYR A 13 -3.335 -4.178 -1.425 1.00 0.00 C ATOM 204 O TYR A 13 -3.299 -3.074 -0.873 1.00 0.00 O ATOM 205 CB TYR A 13 -2.612 -5.376 -3.540 1.00 0.00 C ATOM 206 CG TYR A 13 -3.304 -4.383 -4.455 1.00 0.00 C ATOM 207 CD1 TYR A 13 -2.546 -3.589 -5.329 1.00 0.00 C ATOM 208 CD2 TYR A 13 -4.700 -4.258 -4.436 1.00 0.00 C ATOM 209 CE1 TYR A 13 -3.181 -2.673 -6.176 1.00 0.00 C ATOM 210 CE2 TYR A 13 -5.334 -3.341 -5.285 1.00 0.00 C ATOM 211 CZ TYR A 13 -4.575 -2.550 -6.154 1.00 0.00 C ATOM 212 OH TYR A 13 -5.202 -1.648 -6.990 1.00 0.00 O ATOM 0 H TYR A 13 -1.682 -5.888 -0.615 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.563 -3.777 -2.555 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.763 -5.828 -4.053 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.295 -6.185 -3.281 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.470 -3.685 -5.348 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.287 -4.869 -3.767 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.595 -2.061 -6.846 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.410 -3.245 -5.268 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.171 -1.690 -6.849 1.00 0.00 H new ATOM 222 N TRP A 14 -4.389 -5.004 -1.334 1.00 0.00 N ATOM 223 CA TRP A 14 -5.590 -4.645 -0.564 1.00 0.00 C ATOM 224 C TRP A 14 -5.247 -4.398 0.910 1.00 0.00 C ATOM 225 O TRP A 14 -5.920 -3.610 1.589 1.00 0.00 O ATOM 226 CB TRP A 14 -6.642 -5.761 -0.648 1.00 0.00 C ATOM 227 CG TRP A 14 -7.115 -5.929 -2.060 1.00 0.00 C ATOM 228 CD1 TRP A 14 -7.906 -5.056 -2.728 1.00 0.00 C ATOM 229 CD2 TRP A 14 -6.849 -7.026 -2.982 1.00 0.00 C ATOM 230 NE1 TRP A 14 -8.137 -5.545 -4.001 1.00 0.00 N ATOM 231 CE2 TRP A 14 -7.507 -6.758 -4.205 1.00 0.00 C ATOM 232 CE3 TRP A 14 -6.107 -8.216 -2.875 1.00 0.00 C ATOM 233 CZ2 TRP A 14 -7.432 -7.638 -5.285 1.00 0.00 C ATOM 234 CZ3 TRP A 14 -6.030 -9.105 -3.961 1.00 0.00 C ATOM 235 CH2 TRP A 14 -6.691 -8.816 -5.163 1.00 0.00 C ATOM 0 H TRP A 14 -4.434 -5.920 -1.781 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.992 -3.729 -0.997 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.217 -6.697 -0.286 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -7.486 -5.523 -0.001 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.293 -4.129 -2.331 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -8.703 -5.069 -4.703 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.594 -8.448 -1.954 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.943 -7.410 -6.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.458 -10.016 -3.869 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -6.627 -9.503 -5.994 1.00 0.00 H new ATOM 246 N GLU A 15 -4.205 -5.084 1.396 1.00 0.00 N ATOM 247 CA GLU A 15 -3.774 -4.954 2.791 1.00 0.00 C ATOM 248 C GLU A 15 -3.479 -3.493 3.139 1.00 0.00 C ATOM 249 O GLU A 15 -3.711 -3.062 4.267 1.00 0.00 O ATOM 250 CB GLU A 15 -2.517 -5.805 3.040 1.00 0.00 C ATOM 251 CG GLU A 15 -2.859 -7.310 2.945 1.00 0.00 C ATOM 252 CD GLU A 15 -3.019 -7.785 1.486 1.00 0.00 C ATOM 253 OE1 GLU A 15 -2.410 -7.198 0.600 1.00 0.00 O ATOM 254 OE2 GLU A 15 -3.753 -8.738 1.279 1.00 0.00 O ATOM 0 H GLU A 15 -3.646 -5.734 0.843 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.585 -5.308 3.428 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.749 -5.553 2.309 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.107 -5.580 4.024 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.073 -7.890 3.429 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.782 -7.505 3.491 1.00 0.00 H new ATOM 261 N ILE A 16 -2.978 -2.741 2.159 1.00 0.00 N ATOM 262 CA ILE A 16 -2.666 -1.325 2.365 1.00 0.00 C ATOM 263 C ILE A 16 -3.950 -0.546 2.668 1.00 0.00 C ATOM 264 O ILE A 16 -3.967 0.323 3.543 1.00 0.00 O ATOM 265 CB ILE A 16 -1.982 -0.750 1.108 1.00 0.00 C ATOM 266 CG1 ILE A 16 -0.697 -1.549 0.814 1.00 0.00 C ATOM 267 CG2 ILE A 16 -1.624 0.731 1.329 1.00 0.00 C ATOM 268 CD1 ILE A 16 -0.098 -1.114 -0.527 1.00 0.00 C ATOM 0 H ILE A 16 -2.780 -3.085 1.219 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.987 -1.229 3.212 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.667 -0.828 0.264 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.028 -1.392 1.612 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.920 -2.616 0.792 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.142 1.126 0.435 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.532 1.298 1.532 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.944 0.818 2.177 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.809 -1.686 -0.723 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.820 -1.294 -1.324 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.144 -0.052 -0.490 1.00 0.00 H new ATOM 280 N ALA A 17 -5.016 -0.866 1.932 1.00 0.00 N ATOM 281 CA ALA A 17 -6.308 -0.201 2.111 1.00 0.00 C ATOM 282 C ALA A 17 -7.007 -0.672 3.394 1.00 0.00 C ATOM 283 O ALA A 17 -7.917 -0.001 3.889 1.00 0.00 O ATOM 284 CB ALA A 17 -7.209 -0.487 0.905 1.00 0.00 C ATOM 0 H ALA A 17 -5.010 -1.582 1.206 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.126 0.870 2.194 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.169 0.010 1.042 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.733 -0.113 -0.001 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.366 -1.562 0.815 1.00 0.00 H new ATOM 290 N LEU A 18 -6.595 -1.841 3.903 1.00 0.00 N ATOM 291 CA LEU A 18 -7.201 -2.426 5.109 1.00 0.00 C ATOM 292 C LEU A 18 -7.165 -1.463 6.306 1.00 0.00 C ATOM 293 O LEU A 18 -8.124 -1.414 7.081 1.00 0.00 O ATOM 294 CB LEU A 18 -6.477 -3.732 5.477 1.00 0.00 C ATOM 295 CG LEU A 18 -7.216 -4.464 6.616 1.00 0.00 C ATOM 296 CD1 LEU A 18 -8.563 -5.006 6.111 1.00 0.00 C ATOM 297 CD2 LEU A 18 -6.353 -5.632 7.117 1.00 0.00 C ATOM 0 H LEU A 18 -5.844 -2.401 3.499 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.247 -2.628 4.880 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.416 -4.379 4.602 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.454 -3.513 5.783 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.397 -3.762 7.430 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.076 -5.521 6.924 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -9.179 -4.179 5.759 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.390 -5.704 5.291 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.874 -6.150 7.922 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -6.170 -6.327 6.297 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.402 -5.249 7.488 1.00 0.00 H new ATOM 309 N LEU A 19 -6.067 -0.708 6.460 1.00 0.00 N ATOM 310 CA LEU A 19 -5.950 0.234 7.582 1.00 0.00 C ATOM 311 C LEU A 19 -7.037 1.322 7.457 1.00 0.00 C ATOM 312 O LEU A 19 -7.094 2.020 6.442 1.00 0.00 O ATOM 313 CB LEU A 19 -4.557 0.896 7.596 1.00 0.00 C ATOM 314 CG LEU A 19 -3.393 -0.133 7.719 1.00 0.00 C ATOM 315 CD1 LEU A 19 -3.778 -1.353 8.575 1.00 0.00 C ATOM 316 CD2 LEU A 19 -2.951 -0.611 6.327 1.00 0.00 C ATOM 0 H LEU A 19 -5.262 -0.730 5.835 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.083 -0.316 8.514 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.427 1.475 6.682 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.503 1.598 8.428 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.570 0.381 8.216 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.934 -2.040 8.630 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.044 -1.023 9.579 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.630 -1.861 8.123 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.137 -1.329 6.430 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.792 -1.086 5.821 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.610 0.242 5.741 1.00 0.00 H new ATOM 328 N PRO A 20 -7.912 1.459 8.447 1.00 0.00 N ATOM 329 CA PRO A 20 -9.036 2.455 8.428 1.00 0.00 C ATOM 330 C PRO A 20 -8.701 3.845 8.991 1.00 0.00 C ATOM 331 O PRO A 20 -9.584 4.706 9.018 1.00 0.00 O ATOM 332 CB PRO A 20 -10.068 1.770 9.317 1.00 0.00 C ATOM 333 CG PRO A 20 -9.250 1.119 10.382 1.00 0.00 C ATOM 334 CD PRO A 20 -7.942 0.680 9.708 1.00 0.00 C ATOM 0 HA PRO A 20 -9.344 2.676 7.406 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -10.772 2.488 9.737 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.653 1.038 8.759 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -9.053 1.812 11.200 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.775 0.264 10.808 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.077 0.899 10.334 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.932 -0.393 9.515 1.00 0.00 H new ATOM 342 N ASN A 21 -7.469 4.061 9.480 1.00 0.00 N ATOM 343 CA ASN A 21 -7.110 5.357 10.080 1.00 0.00 C ATOM 344 C ASN A 21 -6.143 6.176 9.219 1.00 0.00 C ATOM 345 O ASN A 21 -5.809 7.307 9.586 1.00 0.00 O ATOM 346 CB ASN A 21 -6.509 5.125 11.476 1.00 0.00 C ATOM 347 CG ASN A 21 -5.282 4.219 11.402 1.00 0.00 C ATOM 348 OD1 ASN A 21 -4.806 3.883 10.315 1.00 0.00 O ATOM 349 ND2 ASN A 21 -4.743 3.791 12.507 1.00 0.00 N ATOM 0 H ASN A 21 -6.718 3.371 9.473 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.027 5.942 10.152 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.233 6.081 11.920 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.258 4.676 12.128 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.928 3.179 12.473 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.136 4.068 13.407 1.00 0.00 H new ATOM 356 N LEU A 22 -5.712 5.635 8.072 1.00 0.00 N ATOM 357 CA LEU A 22 -4.806 6.388 7.201 1.00 0.00 C ATOM 358 C LEU A 22 -5.570 7.519 6.525 1.00 0.00 C ATOM 359 O LEU A 22 -6.718 7.338 6.116 1.00 0.00 O ATOM 360 CB LEU A 22 -4.180 5.510 6.101 1.00 0.00 C ATOM 361 CG LEU A 22 -3.322 4.387 6.696 1.00 0.00 C ATOM 362 CD1 LEU A 22 -3.109 3.297 5.635 1.00 0.00 C ATOM 363 CD2 LEU A 22 -1.953 4.951 7.094 1.00 0.00 C ATOM 0 H LEU A 22 -5.967 4.707 7.734 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.005 6.771 7.833 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.969 5.079 5.486 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.567 6.129 5.445 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.825 3.971 7.569 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.499 2.496 6.053 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.074 2.895 5.327 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.602 3.725 4.770 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.341 4.155 7.517 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.458 5.360 6.213 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.086 5.740 7.835 1.00 0.00 H new ATOM 375 N ASN A 23 -4.923 8.677 6.408 1.00 0.00 N ATOM 376 CA ASN A 23 -5.550 9.836 5.761 1.00 0.00 C ATOM 377 C ASN A 23 -5.894 9.506 4.300 1.00 0.00 C ATOM 378 O ASN A 23 -5.296 8.602 3.705 1.00 0.00 O ATOM 379 CB ASN A 23 -4.614 11.050 5.815 1.00 0.00 C ATOM 380 CG ASN A 23 -5.322 12.300 5.295 1.00 0.00 C ATOM 381 OD1 ASN A 23 -6.515 12.495 5.535 1.00 0.00 O ATOM 382 ND2 ASN A 23 -4.650 13.166 4.593 1.00 0.00 N ATOM 0 H ASN A 23 -3.975 8.841 6.747 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.468 10.076 6.297 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.281 11.214 6.840 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.723 10.856 5.218 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.111 14.005 4.242 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.663 13.005 4.394 1.00 0.00 H new ATOM 389 N ASN A 24 -6.873 10.229 3.742 1.00 0.00 N ATOM 390 CA ASN A 24 -7.313 10.001 2.358 1.00 0.00 C ATOM 391 C ASN A 24 -6.147 10.103 1.372 1.00 0.00 C ATOM 392 O ASN A 24 -6.000 9.260 0.480 1.00 0.00 O ATOM 393 CB ASN A 24 -8.386 11.031 1.982 1.00 0.00 C ATOM 394 CG ASN A 24 -8.996 10.685 0.625 1.00 0.00 C ATOM 395 OD1 ASN A 24 -8.661 11.302 -0.386 1.00 0.00 O ATOM 396 ND2 ASN A 24 -9.878 9.729 0.543 1.00 0.00 N ATOM 0 H ASN A 24 -7.375 10.974 4.225 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.722 8.992 2.299 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.165 11.051 2.745 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.947 12.028 1.948 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.291 9.492 -0.359 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.155 9.218 1.381 1.00 0.00 H new ATOM 403 N GLN A 25 -5.329 11.141 1.537 1.00 0.00 N ATOM 404 CA GLN A 25 -4.177 11.358 0.659 1.00 0.00 C ATOM 405 C GLN A 25 -3.116 10.272 0.848 1.00 0.00 C ATOM 406 O GLN A 25 -2.478 9.847 -0.118 1.00 0.00 O ATOM 407 CB GLN A 25 -3.556 12.734 0.941 1.00 0.00 C ATOM 408 CG GLN A 25 -4.543 13.846 0.546 1.00 0.00 C ATOM 409 CD GLN A 25 -3.965 15.228 0.867 1.00 0.00 C ATOM 410 OE1 GLN A 25 -3.164 15.379 1.791 1.00 0.00 O ATOM 411 NE2 GLN A 25 -4.330 16.256 0.151 1.00 0.00 N ATOM 0 H GLN A 25 -5.441 11.844 2.268 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.531 11.315 -0.371 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.303 12.819 1.998 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.627 12.845 0.381 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -4.766 13.779 -0.519 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.484 13.708 1.078 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -4.993 16.135 -0.615 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.952 17.181 0.357 1.00 0.00 H new ATOM 420 N GLN A 26 -2.913 9.853 2.100 1.00 0.00 N ATOM 421 CA GLN A 26 -1.899 8.843 2.418 1.00 0.00 C ATOM 422 C GLN A 26 -2.222 7.473 1.806 1.00 0.00 C ATOM 423 O GLN A 26 -1.345 6.854 1.194 1.00 0.00 O ATOM 424 CB GLN A 26 -1.746 8.722 3.940 1.00 0.00 C ATOM 425 CG GLN A 26 -1.129 10.019 4.495 1.00 0.00 C ATOM 426 CD GLN A 26 -0.953 9.924 6.009 1.00 0.00 C ATOM 427 OE1 GLN A 26 -1.976 9.635 6.759 1.00 0.00 O flip ATOM 428 NE2 GLN A 26 0.149 10.122 6.520 1.00 0.00 N flip ATOM 0 H GLN A 26 -3.435 10.195 2.907 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.959 9.174 1.977 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.717 8.541 4.401 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.113 7.870 4.187 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.164 10.201 4.022 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.769 10.867 4.250 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.951 10.349 5.932 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.261 10.060 7.532 1.00 0.00 H new ATOM 437 N LYS A 27 -3.467 6.998 1.966 1.00 0.00 N ATOM 438 CA LYS A 27 -3.840 5.693 1.407 1.00 0.00 C ATOM 439 C LYS A 27 -3.787 5.737 -0.121 1.00 0.00 C ATOM 440 O LYS A 27 -3.277 4.811 -0.761 1.00 0.00 O ATOM 441 CB LYS A 27 -5.235 5.247 1.894 1.00 0.00 C ATOM 442 CG LYS A 27 -6.337 6.206 1.401 1.00 0.00 C ATOM 443 CD LYS A 27 -7.728 5.666 1.792 1.00 0.00 C ATOM 444 CE LYS A 27 -7.924 5.698 3.314 1.00 0.00 C ATOM 445 NZ LYS A 27 -7.885 7.108 3.795 1.00 0.00 N ATOM 0 H LYS A 27 -4.213 7.484 2.464 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.119 4.956 1.762 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.442 4.238 1.536 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.246 5.207 2.983 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.188 7.195 1.834 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.274 6.319 0.319 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.502 6.263 1.310 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.840 4.644 1.429 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.877 5.240 3.577 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.144 5.115 3.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.882 7.120 4.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.024 7.572 3.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.722 7.617 3.446 1.00 0.00 H new ATOM 459 N ARG A 28 -4.304 6.823 -0.691 1.00 0.00 N ATOM 460 CA ARG A 28 -4.309 7.004 -2.139 1.00 0.00 C ATOM 461 C ARG A 28 -2.875 7.079 -2.667 1.00 0.00 C ATOM 462 O ARG A 28 -2.562 6.548 -3.736 1.00 0.00 O ATOM 463 CB ARG A 28 -5.064 8.298 -2.486 1.00 0.00 C ATOM 464 CG ARG A 28 -5.232 8.428 -4.010 1.00 0.00 C ATOM 465 CD ARG A 28 -5.818 9.804 -4.362 1.00 0.00 C ATOM 466 NE ARG A 28 -7.116 10.000 -3.707 1.00 0.00 N ATOM 467 CZ ARG A 28 -7.868 11.080 -3.933 1.00 0.00 C ATOM 468 NH1 ARG A 28 -7.480 12.001 -4.775 1.00 0.00 N ATOM 469 NH2 ARG A 28 -9.001 11.219 -3.308 1.00 0.00 N ATOM 0 H ARG A 28 -4.726 7.592 -0.170 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.807 6.155 -2.606 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.042 8.296 -2.005 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.520 9.159 -2.099 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.268 8.298 -4.502 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.888 7.640 -4.380 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.127 10.588 -4.053 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.934 9.889 -5.442 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.455 9.289 -3.059 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.593 11.900 -5.269 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.064 12.821 -4.939 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.311 10.505 -2.649 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.579 12.042 -3.477 1.00 0.00 H new ATOM 483 N ALA A 29 -2.016 7.764 -1.909 1.00 0.00 N ATOM 484 CA ALA A 29 -0.618 7.947 -2.296 1.00 0.00 C ATOM 485 C ALA A 29 0.128 6.618 -2.431 1.00 0.00 C ATOM 486 O ALA A 29 0.866 6.427 -3.404 1.00 0.00 O ATOM 487 CB ALA A 29 0.091 8.839 -1.268 1.00 0.00 C ATOM 0 H ALA A 29 -2.266 8.201 -1.022 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.610 8.425 -3.276 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.133 8.973 -1.560 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -0.402 9.810 -1.227 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.047 8.368 -0.286 1.00 0.00 H new ATOM 493 N PHE A 30 -0.038 5.709 -1.456 1.00 0.00 N ATOM 494 CA PHE A 30 0.669 4.421 -1.508 1.00 0.00 C ATOM 495 C PHE A 30 0.315 3.629 -2.770 1.00 0.00 C ATOM 496 O PHE A 30 1.199 3.328 -3.568 1.00 0.00 O ATOM 497 CB PHE A 30 0.360 3.569 -0.268 1.00 0.00 C ATOM 498 CG PHE A 30 1.120 4.107 0.932 1.00 0.00 C ATOM 499 CD1 PHE A 30 2.523 4.100 0.925 1.00 0.00 C ATOM 500 CD2 PHE A 30 0.432 4.604 2.046 1.00 0.00 C ATOM 501 CE1 PHE A 30 3.235 4.586 2.026 1.00 0.00 C ATOM 502 CE2 PHE A 30 1.146 5.090 3.148 1.00 0.00 C ATOM 503 CZ PHE A 30 2.549 5.081 3.138 1.00 0.00 C ATOM 0 H PHE A 30 -0.640 5.837 -0.642 1.00 0.00 H new ATOM 0 HA PHE A 30 1.735 4.649 -1.530 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.711 3.580 -0.066 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.639 2.531 -0.451 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.055 3.718 0.066 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.648 4.612 2.055 1.00 0.00 H new ATOM 0 HE1 PHE A 30 4.315 4.579 2.017 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.616 5.473 4.008 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.098 5.456 3.989 1.00 0.00 H new ATOM 513 N ILE A 31 -0.969 3.282 -2.932 1.00 0.00 N ATOM 514 CA ILE A 31 -1.430 2.497 -4.090 1.00 0.00 C ATOM 515 C ILE A 31 -0.971 3.109 -5.429 1.00 0.00 C ATOM 516 O ILE A 31 -0.521 2.375 -6.315 1.00 0.00 O ATOM 517 CB ILE A 31 -2.971 2.348 -4.056 1.00 0.00 C ATOM 518 CG1 ILE A 31 -3.383 1.551 -2.791 1.00 0.00 C ATOM 519 CG2 ILE A 31 -3.455 1.604 -5.318 1.00 0.00 C ATOM 520 CD1 ILE A 31 -4.911 1.424 -2.702 1.00 0.00 C ATOM 0 H ILE A 31 -1.709 3.532 -2.276 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.974 1.509 -4.019 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.428 3.337 -4.029 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.932 0.559 -2.817 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.002 2.051 -1.900 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -4.540 1.503 -5.287 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.168 2.168 -6.205 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.999 0.615 -5.354 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.178 0.861 -1.807 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.356 2.418 -2.652 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -5.285 0.903 -3.583 1.00 0.00 H new ATOM 532 N ARG A 32 -1.077 4.437 -5.578 1.00 0.00 N ATOM 533 CA ARG A 32 -0.649 5.088 -6.827 1.00 0.00 C ATOM 534 C ARG A 32 0.861 4.922 -7.033 1.00 0.00 C ATOM 535 O ARG A 32 1.309 4.508 -8.111 1.00 0.00 O ATOM 536 CB ARG A 32 -1.011 6.581 -6.807 1.00 0.00 C ATOM 537 CG ARG A 32 -2.533 6.753 -6.942 1.00 0.00 C ATOM 538 CD ARG A 32 -2.886 8.246 -6.981 1.00 0.00 C ATOM 539 NE ARG A 32 -2.390 8.859 -8.219 1.00 0.00 N ATOM 540 CZ ARG A 32 -3.003 8.687 -9.394 1.00 0.00 C ATOM 541 NH1 ARG A 32 -4.079 7.953 -9.485 1.00 0.00 N ATOM 542 NH2 ARG A 32 -2.521 9.257 -10.460 1.00 0.00 N ATOM 0 H ARG A 32 -1.446 5.070 -4.868 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.171 4.608 -7.655 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.666 7.035 -5.878 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.504 7.098 -7.622 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.884 6.263 -7.850 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.038 6.272 -6.104 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.967 8.372 -6.913 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.451 8.751 -6.118 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.549 9.436 -8.181 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.461 7.503 -8.653 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.537 7.830 -10.388 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.680 9.831 -10.396 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.984 9.130 -11.360 1.00 0.00 H new ATOM 556 N SER A 33 1.636 5.228 -5.988 1.00 0.00 N ATOM 557 CA SER A 33 3.095 5.095 -6.048 1.00 0.00 C ATOM 558 C SER A 33 3.478 3.634 -6.287 1.00 0.00 C ATOM 559 O SER A 33 4.472 3.338 -6.956 1.00 0.00 O ATOM 560 CB SER A 33 3.726 5.591 -4.743 1.00 0.00 C ATOM 561 OG SER A 33 3.325 6.935 -4.506 1.00 0.00 O ATOM 0 H SER A 33 1.280 5.568 -5.095 1.00 0.00 H new ATOM 0 HA SER A 33 3.468 5.701 -6.873 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.418 4.956 -3.913 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.812 5.529 -4.805 1.00 0.00 H new ATOM 0 HG SER A 33 2.433 6.944 -4.100 1.00 0.00 H new ATOM 567 N LEU A 34 2.668 2.734 -5.726 1.00 0.00 N ATOM 568 CA LEU A 34 2.882 1.293 -5.850 1.00 0.00 C ATOM 569 C LEU A 34 2.862 0.887 -7.323 1.00 0.00 C ATOM 570 O LEU A 34 3.714 0.119 -7.777 1.00 0.00 O ATOM 571 CB LEU A 34 1.761 0.567 -5.086 1.00 0.00 C ATOM 572 CG LEU A 34 2.182 -0.852 -4.682 1.00 0.00 C ATOM 573 CD1 LEU A 34 1.484 -1.212 -3.356 1.00 0.00 C ATOM 574 CD2 LEU A 34 1.770 -1.852 -5.780 1.00 0.00 C ATOM 0 H LEU A 34 1.847 2.984 -5.174 1.00 0.00 H new ATOM 0 HA LEU A 34 3.852 1.022 -5.432 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.499 1.137 -4.195 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.867 0.519 -5.708 1.00 0.00 H new ATOM 0 HG LEU A 34 3.264 -0.898 -4.557 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.773 -2.219 -3.054 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.782 -0.502 -2.584 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.403 -1.170 -3.491 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.071 -2.858 -5.488 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.689 -1.821 -5.913 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.258 -1.585 -6.717 1.00 0.00 H new ATOM 586 N TYR A 35 1.889 1.431 -8.061 1.00 0.00 N ATOM 587 CA TYR A 35 1.760 1.147 -9.490 1.00 0.00 C ATOM 588 C TYR A 35 2.993 1.661 -10.236 1.00 0.00 C ATOM 589 O TYR A 35 3.521 0.981 -11.120 1.00 0.00 O ATOM 590 CB TYR A 35 0.492 1.814 -10.047 1.00 0.00 C ATOM 591 CG TYR A 35 0.283 1.402 -11.493 1.00 0.00 C ATOM 592 CD1 TYR A 35 -0.369 0.196 -11.791 1.00 0.00 C ATOM 593 CD2 TYR A 35 0.740 2.223 -12.534 1.00 0.00 C ATOM 594 CE1 TYR A 35 -0.562 -0.186 -13.124 1.00 0.00 C ATOM 595 CE2 TYR A 35 0.544 1.840 -13.867 1.00 0.00 C ATOM 596 CZ TYR A 35 -0.106 0.636 -14.162 1.00 0.00 C ATOM 597 OH TYR A 35 -0.297 0.259 -15.475 1.00 0.00 O ATOM 0 H TYR A 35 1.183 2.068 -7.692 1.00 0.00 H new ATOM 0 HA TYR A 35 1.683 0.069 -9.632 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.373 1.526 -9.449 1.00 0.00 H new ATOM 0 HB3 TYR A 35 0.581 2.898 -9.978 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.722 -0.438 -10.991 1.00 0.00 H new ATOM 0 HD2 TYR A 35 1.243 3.151 -12.308 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.063 -1.115 -13.352 1.00 0.00 H new ATOM 0 HE2 TYR A 35 0.895 2.474 -14.668 1.00 0.00 H new ATOM 0 HH TYR A 35 0.078 0.942 -16.069 1.00 0.00 H new ATOM 607 N ASP A 36 3.443 2.867 -9.863 1.00 0.00 N ATOM 608 CA ASP A 36 4.618 3.477 -10.491 1.00 0.00 C ATOM 609 C ASP A 36 5.866 2.613 -10.278 1.00 0.00 C ATOM 610 O ASP A 36 6.694 2.481 -11.183 1.00 0.00 O ATOM 611 CB ASP A 36 4.854 4.879 -9.912 1.00 0.00 C ATOM 612 CG ASP A 36 5.975 5.584 -10.679 1.00 0.00 C ATOM 613 OD1 ASP A 36 5.687 6.159 -11.716 1.00 0.00 O ATOM 614 OD2 ASP A 36 7.105 5.537 -10.218 1.00 0.00 O ATOM 0 H ASP A 36 3.012 3.435 -9.133 1.00 0.00 H new ATOM 0 HA ASP A 36 4.430 3.553 -11.562 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.937 5.465 -9.973 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.116 4.805 -8.856 1.00 0.00 H new ATOM 619 N ASP A 37 5.991 2.033 -9.075 1.00 0.00 N ATOM 620 CA ASP A 37 7.140 1.182 -8.740 1.00 0.00 C ATOM 621 C ASP A 37 6.702 0.002 -7.845 1.00 0.00 C ATOM 622 O ASP A 37 6.739 0.104 -6.612 1.00 0.00 O ATOM 623 CB ASP A 37 8.230 2.023 -8.032 1.00 0.00 C ATOM 624 CG ASP A 37 9.522 2.021 -8.856 1.00 0.00 C ATOM 625 OD1 ASP A 37 10.209 1.011 -8.839 1.00 0.00 O ATOM 626 OD2 ASP A 37 9.803 3.025 -9.493 1.00 0.00 O ATOM 0 H ASP A 37 5.312 2.138 -8.321 1.00 0.00 H new ATOM 0 HA ASP A 37 7.553 0.773 -9.662 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.879 3.046 -7.896 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.423 1.618 -7.039 1.00 0.00 H new ATOM 631 N PRO A 38 6.290 -1.116 -8.427 1.00 0.00 N ATOM 632 CA PRO A 38 5.849 -2.311 -7.636 1.00 0.00 C ATOM 633 C PRO A 38 6.978 -2.872 -6.767 1.00 0.00 C ATOM 634 O PRO A 38 6.738 -3.663 -5.851 1.00 0.00 O ATOM 635 CB PRO A 38 5.408 -3.329 -8.700 1.00 0.00 C ATOM 636 CG PRO A 38 6.070 -2.895 -9.963 1.00 0.00 C ATOM 637 CD PRO A 38 6.199 -1.375 -9.880 1.00 0.00 C ATOM 0 HA PRO A 38 5.051 -2.063 -6.937 1.00 0.00 H new ATOM 0 HB2 PRO A 38 5.710 -4.340 -8.426 1.00 0.00 H new ATOM 0 HB3 PRO A 38 4.323 -3.339 -8.808 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.049 -3.363 -10.069 1.00 0.00 H new ATOM 0 HG3 PRO A 38 5.480 -3.188 -10.832 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.083 -1.018 -10.408 1.00 0.00 H new ATOM 0 HD3 PRO A 38 5.339 -0.874 -10.324 1.00 0.00 H new ATOM 645 N SER A 39 8.208 -2.460 -7.070 1.00 0.00 N ATOM 646 CA SER A 39 9.379 -2.921 -6.328 1.00 0.00 C ATOM 647 C SER A 39 9.311 -2.511 -4.855 1.00 0.00 C ATOM 648 O SER A 39 9.884 -3.189 -3.999 1.00 0.00 O ATOM 649 CB SER A 39 10.654 -2.347 -6.959 1.00 0.00 C ATOM 650 OG SER A 39 10.667 -0.930 -6.805 1.00 0.00 O ATOM 0 H SER A 39 8.419 -1.807 -7.825 1.00 0.00 H new ATOM 0 HA SER A 39 9.396 -4.010 -6.377 1.00 0.00 H new ATOM 0 HB2 SER A 39 11.534 -2.783 -6.486 1.00 0.00 H new ATOM 0 HB3 SER A 39 10.698 -2.609 -8.016 1.00 0.00 H new ATOM 0 HG SER A 39 10.464 -0.506 -7.665 1.00 0.00 H new ATOM 656 N GLN A 40 8.638 -1.386 -4.569 1.00 0.00 N ATOM 657 CA GLN A 40 8.535 -0.878 -3.196 1.00 0.00 C ATOM 658 C GLN A 40 7.234 -1.307 -2.509 1.00 0.00 C ATOM 659 O GLN A 40 7.028 -0.961 -1.350 1.00 0.00 O ATOM 660 CB GLN A 40 8.604 0.665 -3.195 1.00 0.00 C ATOM 661 CG GLN A 40 9.779 1.166 -4.053 1.00 0.00 C ATOM 662 CD GLN A 40 11.112 0.620 -3.535 1.00 0.00 C ATOM 663 OE1 GLN A 40 11.475 0.854 -2.381 1.00 0.00 O ATOM 664 NE2 GLN A 40 11.862 -0.102 -4.322 1.00 0.00 N ATOM 0 H GLN A 40 8.160 -0.815 -5.266 1.00 0.00 H new ATOM 0 HA GLN A 40 9.372 -1.303 -2.641 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.669 1.074 -3.578 1.00 0.00 H new ATOM 0 HB3 GLN A 40 8.715 1.027 -2.173 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.634 0.858 -5.089 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.801 2.256 -4.044 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.561 -0.295 -5.277 1.00 0.00 H new ATOM 0 HE22 GLN A 40 12.749 -0.473 -3.982 1.00 0.00 H new ATOM 673 N SER A 41 6.356 -2.039 -3.218 1.00 0.00 N ATOM 674 CA SER A 41 5.065 -2.462 -2.638 1.00 0.00 C ATOM 675 C SER A 41 5.238 -3.036 -1.226 1.00 0.00 C ATOM 676 O SER A 41 4.406 -2.792 -0.346 1.00 0.00 O ATOM 677 CB SER A 41 4.382 -3.503 -3.535 1.00 0.00 C ATOM 678 OG SER A 41 4.363 -3.035 -4.874 1.00 0.00 O ATOM 0 H SER A 41 6.511 -2.347 -4.178 1.00 0.00 H new ATOM 0 HA SER A 41 4.437 -1.574 -2.572 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.914 -4.453 -3.478 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.365 -3.686 -3.188 1.00 0.00 H new ATOM 0 HG SER A 41 5.002 -3.550 -5.410 1.00 0.00 H new ATOM 684 N ALA A 42 6.334 -3.768 -1.012 1.00 0.00 N ATOM 685 CA ALA A 42 6.618 -4.338 0.303 1.00 0.00 C ATOM 686 C ALA A 42 6.888 -3.216 1.309 1.00 0.00 C ATOM 687 O ALA A 42 6.337 -3.210 2.415 1.00 0.00 O ATOM 688 CB ALA A 42 7.836 -5.266 0.221 1.00 0.00 C ATOM 0 H ALA A 42 7.032 -3.977 -1.726 1.00 0.00 H new ATOM 0 HA ALA A 42 5.754 -4.914 0.633 1.00 0.00 H new ATOM 0 HB1 ALA A 42 8.040 -5.686 1.206 1.00 0.00 H new ATOM 0 HB2 ALA A 42 7.632 -6.073 -0.483 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.703 -4.699 -0.119 1.00 0.00 H new ATOM 694 N ASN A 43 7.736 -2.263 0.903 1.00 0.00 N ATOM 695 CA ASN A 43 8.079 -1.123 1.757 1.00 0.00 C ATOM 696 C ASN A 43 6.854 -0.245 2.001 1.00 0.00 C ATOM 697 O ASN A 43 6.605 0.173 3.129 1.00 0.00 O ATOM 698 CB ASN A 43 9.168 -0.262 1.098 1.00 0.00 C ATOM 699 CG ASN A 43 10.464 -1.049 0.892 1.00 0.00 C ATOM 700 OD1 ASN A 43 10.640 -2.143 1.432 1.00 0.00 O ATOM 701 ND2 ASN A 43 11.394 -0.536 0.139 1.00 0.00 N ATOM 0 H ASN A 43 8.195 -2.260 -0.008 1.00 0.00 H new ATOM 0 HA ASN A 43 8.444 -1.520 2.704 1.00 0.00 H new ATOM 0 HB2 ASN A 43 8.809 0.106 0.137 1.00 0.00 H new ATOM 0 HB3 ASN A 43 9.367 0.611 1.719 1.00 0.00 H new ATOM 0 HD21 ASN A 43 12.269 -1.039 -0.005 1.00 0.00 H new ATOM 0 HD22 ASN A 43 11.247 0.369 -0.307 1.00 0.00 H new ATOM 708 N LEU A 44 6.105 0.035 0.928 1.00 0.00 N ATOM 709 CA LEU A 44 4.911 0.878 1.019 1.00 0.00 C ATOM 710 C LEU A 44 3.903 0.294 2.009 1.00 0.00 C ATOM 711 O LEU A 44 3.298 1.030 2.790 1.00 0.00 O ATOM 712 CB LEU A 44 4.238 1.006 -0.352 1.00 0.00 C ATOM 713 CG LEU A 44 5.175 1.645 -1.417 1.00 0.00 C ATOM 714 CD1 LEU A 44 4.351 2.029 -2.651 1.00 0.00 C ATOM 715 CD2 LEU A 44 5.876 2.900 -0.872 1.00 0.00 C ATOM 0 H LEU A 44 6.305 -0.310 -0.011 1.00 0.00 H new ATOM 0 HA LEU A 44 5.229 1.861 1.367 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.925 0.019 -0.693 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.336 1.611 -0.256 1.00 0.00 H new ATOM 0 HG LEU A 44 5.939 0.912 -1.678 1.00 0.00 H new ATOM 0 HD11 LEU A 44 5.004 2.477 -3.400 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.881 1.138 -3.066 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.581 2.746 -2.366 1.00 0.00 H new ATOM 0 HD21 LEU A 44 6.522 3.320 -1.643 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.128 3.639 -0.584 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.476 2.633 -0.002 1.00 0.00 H new ATOM 727 N LEU A 45 3.738 -1.034 1.978 1.00 0.00 N ATOM 728 CA LEU A 45 2.813 -1.711 2.893 1.00 0.00 C ATOM 729 C LEU A 45 3.262 -1.484 4.338 1.00 0.00 C ATOM 730 O LEU A 45 2.460 -1.099 5.197 1.00 0.00 O ATOM 731 CB LEU A 45 2.773 -3.211 2.554 1.00 0.00 C ATOM 732 CG LEU A 45 2.018 -4.016 3.639 1.00 0.00 C ATOM 733 CD1 LEU A 45 0.555 -3.558 3.725 1.00 0.00 C ATOM 734 CD2 LEU A 45 2.062 -5.511 3.291 1.00 0.00 C ATOM 0 H LEU A 45 4.228 -1.656 1.335 1.00 0.00 H new ATOM 0 HA LEU A 45 1.809 -1.303 2.781 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.287 -3.354 1.589 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.790 -3.591 2.459 1.00 0.00 H new ATOM 0 HG LEU A 45 2.500 -3.845 4.602 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.038 -4.134 4.493 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.520 -2.499 3.980 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.067 -3.716 2.763 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.530 -6.078 4.055 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.588 -5.673 2.323 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.099 -5.844 3.248 1.00 0.00 H new ATOM 746 N ALA A 46 4.557 -1.697 4.583 1.00 0.00 N ATOM 747 CA ALA A 46 5.126 -1.486 5.915 1.00 0.00 C ATOM 748 C ALA A 46 4.986 -0.013 6.304 1.00 0.00 C ATOM 749 O ALA A 46 4.651 0.315 7.445 1.00 0.00 O ATOM 750 CB ALA A 46 6.606 -1.881 5.921 1.00 0.00 C ATOM 0 H ALA A 46 5.227 -2.013 3.882 1.00 0.00 H new ATOM 0 HA ALA A 46 4.590 -2.105 6.634 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.021 -1.721 6.916 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.703 -2.933 5.652 1.00 0.00 H new ATOM 0 HB3 ALA A 46 7.148 -1.271 5.199 1.00 0.00 H new ATOM 756 N GLU A 47 5.229 0.862 5.324 1.00 0.00 N ATOM 757 CA GLU A 47 5.119 2.304 5.522 1.00 0.00 C ATOM 758 C GLU A 47 3.685 2.677 5.889 1.00 0.00 C ATOM 759 O GLU A 47 3.460 3.514 6.767 1.00 0.00 O ATOM 760 CB GLU A 47 5.536 3.030 4.234 1.00 0.00 C ATOM 761 CG GLU A 47 7.072 3.063 4.114 1.00 0.00 C ATOM 762 CD GLU A 47 7.676 4.011 5.157 1.00 0.00 C ATOM 763 OE1 GLU A 47 7.391 5.199 5.092 1.00 0.00 O ATOM 764 OE2 GLU A 47 8.426 3.540 6.001 1.00 0.00 O ATOM 0 H GLU A 47 5.505 0.591 4.380 1.00 0.00 H new ATOM 0 HA GLU A 47 5.777 2.605 6.337 1.00 0.00 H new ATOM 0 HB2 GLU A 47 5.107 2.525 3.368 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.142 4.046 4.237 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.474 2.059 4.251 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.357 3.386 3.113 1.00 0.00 H new ATOM 771 N ALA A 48 2.717 2.035 5.228 1.00 0.00 N ATOM 772 CA ALA A 48 1.304 2.289 5.509 1.00 0.00 C ATOM 773 C ALA A 48 0.994 1.878 6.944 1.00 0.00 C ATOM 774 O ALA A 48 0.246 2.557 7.652 1.00 0.00 O ATOM 775 CB ALA A 48 0.420 1.502 4.535 1.00 0.00 C ATOM 0 H ALA A 48 2.886 1.341 4.500 1.00 0.00 H new ATOM 0 HA ALA A 48 1.098 3.352 5.383 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.629 1.700 4.755 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.641 1.810 3.513 1.00 0.00 H new ATOM 0 HB3 ALA A 48 0.619 0.436 4.644 1.00 0.00 H new ATOM 781 N LYS A 49 1.606 0.770 7.368 1.00 0.00 N ATOM 782 CA LYS A 49 1.428 0.273 8.727 1.00 0.00 C ATOM 783 C LYS A 49 2.024 1.278 9.719 1.00 0.00 C ATOM 784 O LYS A 49 1.521 1.435 10.835 1.00 0.00 O ATOM 785 CB LYS A 49 2.109 -1.101 8.878 1.00 0.00 C ATOM 786 CG LYS A 49 1.218 -2.045 9.694 1.00 0.00 C ATOM 787 CD LYS A 49 0.079 -2.563 8.808 1.00 0.00 C ATOM 788 CE LYS A 49 -0.616 -3.746 9.483 1.00 0.00 C ATOM 789 NZ LYS A 49 -1.132 -3.337 10.823 1.00 0.00 N ATOM 0 H LYS A 49 2.227 0.204 6.789 1.00 0.00 H new ATOM 0 HA LYS A 49 0.365 0.156 8.936 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.302 -1.530 7.895 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.075 -0.985 9.370 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.806 -2.880 10.074 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.811 -1.522 10.559 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.641 -1.765 8.624 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.472 -2.867 7.838 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -1.438 -4.100 8.860 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.082 -4.576 9.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -1.798 -4.055 11.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -0.338 -3.249 11.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -1.620 -2.422 10.743 1.00 0.00 H new ATOM 803 N LYS A 50 3.103 1.956 9.294 1.00 0.00 N ATOM 804 CA LYS A 50 3.768 2.950 10.135 1.00 0.00 C ATOM 805 C LYS A 50 2.811 4.103 10.441 1.00 0.00 C ATOM 806 O LYS A 50 2.634 4.486 11.600 1.00 0.00 O ATOM 807 CB LYS A 50 5.009 3.482 9.407 1.00 0.00 C ATOM 808 CG LYS A 50 5.897 4.271 10.379 1.00 0.00 C ATOM 809 CD LYS A 50 7.229 4.622 9.694 1.00 0.00 C ATOM 810 CE LYS A 50 7.037 5.784 8.708 1.00 0.00 C ATOM 811 NZ LYS A 50 8.179 5.812 7.747 1.00 0.00 N ATOM 0 H LYS A 50 3.528 1.831 8.375 1.00 0.00 H new ATOM 0 HA LYS A 50 4.068 2.485 11.074 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.573 2.652 8.980 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.707 4.122 8.578 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.388 5.182 10.695 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.083 3.682 11.277 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.971 4.894 10.445 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.614 3.750 9.166 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.097 5.667 8.169 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.979 6.729 9.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.817 5.950 6.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.819 6.594 7.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.697 4.912 7.797 1.00 0.00 H new ATOM 825 N LEU A 51 2.182 4.632 9.386 1.00 0.00 N ATOM 826 CA LEU A 51 1.221 5.725 9.533 1.00 0.00 C ATOM 827 C LEU A 51 0.024 5.255 10.358 1.00 0.00 C ATOM 828 O LEU A 51 -0.504 6.007 11.183 1.00 0.00 O ATOM 829 CB LEU A 51 0.769 6.218 8.146 1.00 0.00 C ATOM 830 CG LEU A 51 1.851 7.136 7.543 1.00 0.00 C ATOM 831 CD1 LEU A 51 1.542 7.400 6.064 1.00 0.00 C ATOM 832 CD2 LEU A 51 1.890 8.474 8.307 1.00 0.00 C ATOM 0 H LEU A 51 2.322 4.321 8.425 1.00 0.00 H new ATOM 0 HA LEU A 51 1.696 6.556 10.055 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.591 5.368 7.487 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.174 6.758 8.231 1.00 0.00 H new ATOM 0 HG LEU A 51 2.820 6.645 7.629 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.309 8.049 5.642 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.528 6.455 5.521 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.569 7.884 5.976 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.657 9.117 7.875 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.920 8.965 8.231 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.121 8.288 9.356 1.00 0.00 H new ATOM 844 N ASN A 52 -0.380 4.001 10.138 1.00 0.00 N ATOM 845 CA ASN A 52 -1.496 3.409 10.874 1.00 0.00 C ATOM 846 C ASN A 52 -1.188 3.389 12.374 1.00 0.00 C ATOM 847 O ASN A 52 -2.013 3.800 13.193 1.00 0.00 O ATOM 848 CB ASN A 52 -1.737 1.976 10.361 1.00 0.00 C ATOM 849 CG ASN A 52 -2.731 1.220 11.248 1.00 0.00 C ATOM 850 OD1 ASN A 52 -4.005 1.446 11.126 1.00 0.00 O flip ATOM 851 ND2 ASN A 52 -2.328 0.401 12.072 1.00 0.00 N flip ATOM 0 H ASN A 52 0.051 3.377 9.455 1.00 0.00 H new ATOM 0 HA ASN A 52 -2.394 4.007 10.715 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.115 2.013 9.339 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.791 1.436 10.331 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.328 0.224 12.168 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -2.994 -0.101 12.660 1.00 0.00 H new ATOM 858 N ASP A 53 0.006 2.904 12.713 1.00 0.00 N ATOM 859 CA ASP A 53 0.432 2.821 14.111 1.00 0.00 C ATOM 860 C ASP A 53 0.540 4.205 14.740 1.00 0.00 C ATOM 861 O ASP A 53 0.226 4.385 15.920 1.00 0.00 O ATOM 862 CB ASP A 53 1.797 2.132 14.197 1.00 0.00 C ATOM 863 CG ASP A 53 2.159 1.853 15.659 1.00 0.00 C ATOM 864 OD1 ASP A 53 1.714 0.840 16.177 1.00 0.00 O ATOM 865 OD2 ASP A 53 2.873 2.656 16.239 1.00 0.00 O ATOM 0 H ASP A 53 0.694 2.563 12.042 1.00 0.00 H new ATOM 0 HA ASP A 53 -0.318 2.246 14.654 1.00 0.00 H new ATOM 0 HB2 ASP A 53 1.777 1.198 13.635 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.560 2.762 13.740 1.00 0.00 H new ATOM 870 N ALA A 54 1.023 5.166 13.953 1.00 0.00 N ATOM 871 CA ALA A 54 1.218 6.525 14.447 1.00 0.00 C ATOM 872 C ALA A 54 -0.111 7.260 14.663 1.00 0.00 C ATOM 873 O ALA A 54 -0.345 7.826 15.734 1.00 0.00 O ATOM 874 CB ALA A 54 2.085 7.311 13.456 1.00 0.00 C ATOM 0 H ALA A 54 1.285 5.028 12.977 1.00 0.00 H new ATOM 0 HA ALA A 54 1.716 6.456 15.414 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.230 8.326 13.825 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.053 6.821 13.351 1.00 0.00 H new ATOM 0 HB3 ALA A 54 1.589 7.345 12.486 1.00 0.00 H new ATOM 880 N GLN A 55 -0.966 7.259 13.635 1.00 0.00 N ATOM 881 CA GLN A 55 -2.264 7.942 13.708 1.00 0.00 C ATOM 882 C GLN A 55 -3.224 7.246 14.678 1.00 0.00 C ATOM 883 O GLN A 55 -4.120 7.891 15.231 1.00 0.00 O ATOM 884 CB GLN A 55 -2.899 8.026 12.311 1.00 0.00 C ATOM 885 CG GLN A 55 -2.059 8.944 11.417 1.00 0.00 C ATOM 886 CD GLN A 55 -2.480 8.757 9.969 1.00 0.00 C ATOM 887 OE1 GLN A 55 -2.321 7.590 9.413 1.00 0.00 O flip ATOM 888 NE2 GLN A 55 -2.969 9.689 9.331 1.00 0.00 N flip ATOM 0 H GLN A 55 -0.785 6.795 12.745 1.00 0.00 H new ATOM 0 HA GLN A 55 -2.083 8.948 14.087 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -2.963 7.031 11.870 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.917 8.408 12.386 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -2.193 9.984 11.715 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -1.000 8.714 11.533 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -3.091 10.601 9.772 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.252 9.550 8.361 1.00 0.00 H new ATOM 897 N ALA A 56 -3.045 5.933 14.866 1.00 0.00 N ATOM 898 CA ALA A 56 -3.913 5.157 15.762 1.00 0.00 C ATOM 899 C ALA A 56 -3.925 5.751 17.182 1.00 0.00 C ATOM 900 O ALA A 56 -2.907 6.265 17.651 1.00 0.00 O ATOM 901 CB ALA A 56 -3.439 3.700 15.820 1.00 0.00 C ATOM 0 H ALA A 56 -2.312 5.388 14.413 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.927 5.198 15.364 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.088 3.132 16.487 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.475 3.265 14.821 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -2.416 3.665 16.194 1.00 0.00 H new ATOM 907 N PRO A 57 -5.056 5.689 17.869 1.00 0.00 N ATOM 908 CA PRO A 57 -5.191 6.235 19.257 1.00 0.00 C ATOM 909 C PRO A 57 -4.281 5.512 20.251 1.00 0.00 C ATOM 910 O PRO A 57 -3.683 4.483 19.923 1.00 0.00 O ATOM 911 CB PRO A 57 -6.674 6.029 19.606 1.00 0.00 C ATOM 912 CG PRO A 57 -7.168 4.980 18.666 1.00 0.00 C ATOM 913 CD PRO A 57 -6.321 5.088 17.403 1.00 0.00 C ATOM 0 HA PRO A 57 -4.890 7.281 19.311 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -6.792 5.713 20.642 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -7.236 6.956 19.489 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -7.076 3.989 19.110 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -8.223 5.131 18.438 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -6.155 4.111 16.950 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -6.805 5.711 16.650 1.00 0.00 H new ATOM 921 N LYS A 58 -4.191 6.070 21.461 1.00 0.00 N ATOM 922 CA LYS A 58 -3.364 5.497 22.523 1.00 0.00 C ATOM 923 C LYS A 58 -1.877 5.460 22.096 1.00 0.00 C ATOM 924 O LYS A 58 -1.428 6.440 21.520 1.00 0.00 O ATOM 925 CB LYS A 58 -3.888 4.089 22.867 1.00 0.00 C ATOM 926 CG LYS A 58 -3.483 3.721 24.301 1.00 0.00 C ATOM 927 CD LYS A 58 -3.800 2.240 24.579 1.00 0.00 C ATOM 928 CE LYS A 58 -2.946 1.323 23.682 1.00 0.00 C ATOM 929 NZ LYS A 58 -1.530 1.801 23.654 1.00 0.00 N ATOM 930 OXT LYS A 58 -1.203 4.467 22.354 1.00 0.00 O ATOM 0 H LYS A 58 -4.684 6.922 21.729 1.00 0.00 H new ATOM 0 HA LYS A 58 -3.428 6.122 23.414 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -4.973 4.060 22.767 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -3.483 3.359 22.166 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -2.418 3.906 24.445 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -4.015 4.354 25.011 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -3.608 2.012 25.628 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -4.858 2.049 24.400 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -2.985 0.299 24.055 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -3.353 1.310 22.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -0.917 1.048 23.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -1.458 2.639 23.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -1.228 2.050 24.618 1.00 0.00 H new TER 944 LYS A 58