USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=9 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 39 SER OG : rot 180:sc= 0.663 USER MOD Set 1.2: A 40 GLN : amide:sc= 1.17 K(o=2.3,f=-0.0091) USER MOD Set 1.3: A 43 ASN : amide:sc= 0.51 K(o=2.3,f=0.29) USER MOD Set 2.1: A 23 ASN : amide:sc= -0.39 K(o=-3.2,f=-8.8!) USER MOD Set 2.2: A 25 GLN : amide:sc= 0.0334 K(o=-3.2,f=-6.3!) USER MOD Set 2.3: A 26 GLN : amide:sc= -0.788 K(o=-3.2,f=0.21) USER MOD Set 2.4: A 55 GLN : amide:sc= -2.05! K(o=-3.2!,f=0.21) USER MOD Set 3.1: A 21 ASN : amide:sc= -0.388 K(o=-1.6,f=-5.8!) USER MOD Set 3.2: A 52 ASN : amide:sc= -1.2 K(o=-1.6,f=-0.65) USER MOD Single : A 1 VAL N :NH3+ -162:sc= -0.129 (180deg=-0.651) 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 : amide:sc= -2.87! K(o=-2.9!,f=0.18) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -159:sc= 0 (180deg=-1.1) USER MOD Single : A 11 ASN : amide:sc= 0.0518 X(o=0.052,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.023 X(o=-0.023,f=-0.023) USER MOD Single : A 27 LYS NZ :NH3+ -165:sc= 2.01 (180deg=1.4) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -88:sc= 0.271 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -179:sc= 0.701 (180deg=0.689) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.132 -11.978 -17.349 1.00 0.00 N ATOM 2 CA VAL A 1 7.711 -11.550 -17.176 1.00 0.00 C ATOM 3 C VAL A 1 6.991 -11.662 -18.520 1.00 0.00 C ATOM 4 O VAL A 1 7.383 -11.015 -19.496 1.00 0.00 O ATOM 5 CB VAL A 1 7.662 -10.094 -16.675 1.00 0.00 C ATOM 6 CG1 VAL A 1 6.206 -9.691 -16.396 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.486 -9.950 -15.383 1.00 0.00 C ATOM 0 H1 VAL A 1 9.544 -12.199 -16.420 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.169 -12.823 -17.954 1.00 0.00 H new ATOM 0 H3 VAL A 1 9.674 -11.210 -17.794 1.00 0.00 H new ATOM 0 HA VAL A 1 7.220 -12.191 -16.443 1.00 0.00 H new ATOM 0 HB VAL A 1 8.082 -9.444 -17.443 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.175 -8.661 -16.042 1.00 0.00 H new ATOM 0 HG12 VAL A 1 5.623 -9.777 -17.313 1.00 0.00 H new ATOM 0 HG13 VAL A 1 5.786 -10.349 -15.635 1.00 0.00 H new ATOM 0 HG21 VAL A 1 8.444 -8.917 -15.038 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.076 -10.606 -14.615 1.00 0.00 H new ATOM 0 HG23 VAL A 1 9.522 -10.225 -15.580 1.00 0.00 H new ATOM 17 N ASP A 2 5.937 -12.486 -18.563 1.00 0.00 N ATOM 18 CA ASP A 2 5.167 -12.674 -19.792 1.00 0.00 C ATOM 19 C ASP A 2 4.286 -11.451 -20.062 1.00 0.00 C ATOM 20 O ASP A 2 4.596 -10.641 -20.940 1.00 0.00 O ATOM 21 CB ASP A 2 4.299 -13.941 -19.684 1.00 0.00 C ATOM 22 CG ASP A 2 5.184 -15.186 -19.538 1.00 0.00 C ATOM 23 OD1 ASP A 2 5.908 -15.490 -20.474 1.00 0.00 O ATOM 24 OD2 ASP A 2 5.120 -15.818 -18.496 1.00 0.00 O ATOM 0 H ASP A 2 5.602 -13.028 -17.766 1.00 0.00 H new ATOM 0 HA ASP A 2 5.861 -12.792 -20.624 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.631 -13.860 -18.827 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.671 -14.036 -20.570 1.00 0.00 H new ATOM 29 N ASN A 3 3.188 -11.325 -19.302 1.00 0.00 N ATOM 30 CA ASN A 3 2.263 -10.201 -19.460 1.00 0.00 C ATOM 31 C ASN A 3 2.662 -9.032 -18.553 1.00 0.00 C ATOM 32 O ASN A 3 2.952 -7.934 -19.035 1.00 0.00 O ATOM 33 CB ASN A 3 0.833 -10.656 -19.132 1.00 0.00 C ATOM 34 CG ASN A 3 -0.166 -9.559 -19.495 1.00 0.00 C ATOM 35 OD1 ASN A 3 -0.688 -8.874 -18.615 1.00 0.00 O ATOM 36 ND2 ASN A 3 -0.467 -9.352 -20.748 1.00 0.00 N ATOM 0 H ASN A 3 2.922 -11.988 -18.574 1.00 0.00 H new ATOM 0 HA ASN A 3 2.307 -9.860 -20.494 1.00 0.00 H new ATOM 0 HB2 ASN A 3 0.599 -11.568 -19.682 1.00 0.00 H new ATOM 0 HB3 ASN A 3 0.754 -10.894 -18.071 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -1.135 -8.623 -20.998 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -0.034 -9.920 -21.477 1.00 0.00 H new ATOM 43 N LYS A 4 2.671 -9.282 -17.237 1.00 0.00 N ATOM 44 CA LYS A 4 3.029 -8.256 -16.249 1.00 0.00 C ATOM 45 C LYS A 4 3.266 -8.904 -14.879 1.00 0.00 C ATOM 46 O LYS A 4 2.558 -9.843 -14.502 1.00 0.00 O ATOM 47 CB LYS A 4 1.902 -7.210 -16.154 1.00 0.00 C ATOM 48 CG LYS A 4 2.323 -6.030 -15.255 1.00 0.00 C ATOM 49 CD LYS A 4 3.316 -5.121 -16.001 1.00 0.00 C ATOM 50 CE LYS A 4 3.626 -3.880 -15.153 1.00 0.00 C ATOM 51 NZ LYS A 4 4.559 -2.990 -15.902 1.00 0.00 N ATOM 0 H LYS A 4 2.434 -10.187 -16.832 1.00 0.00 H new ATOM 0 HA LYS A 4 3.948 -7.761 -16.565 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.655 -6.844 -17.150 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.001 -7.675 -15.753 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.444 -5.456 -14.960 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.780 -6.406 -14.340 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.235 -5.667 -16.211 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.897 -4.821 -16.961 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.705 -3.346 -14.920 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.072 -4.177 -14.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.771 -2.148 -15.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.441 -3.503 -16.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.117 -2.698 -16.797 1.00 0.00 H new ATOM 65 N PHE A 5 4.265 -8.399 -14.145 1.00 0.00 N ATOM 66 CA PHE A 5 4.603 -8.934 -12.816 1.00 0.00 C ATOM 67 C PHE A 5 3.670 -8.385 -11.724 1.00 0.00 C ATOM 68 O PHE A 5 4.095 -8.144 -10.590 1.00 0.00 O ATOM 69 CB PHE A 5 6.079 -8.630 -12.484 1.00 0.00 C ATOM 70 CG PHE A 5 6.345 -7.134 -12.523 1.00 0.00 C ATOM 71 CD1 PHE A 5 6.623 -6.502 -13.744 1.00 0.00 C ATOM 72 CD2 PHE A 5 6.318 -6.380 -11.340 1.00 0.00 C ATOM 73 CE1 PHE A 5 6.873 -5.126 -13.781 1.00 0.00 C ATOM 74 CE2 PHE A 5 6.566 -5.004 -11.380 1.00 0.00 C ATOM 75 CZ PHE A 5 6.844 -4.377 -12.600 1.00 0.00 C ATOM 0 H PHE A 5 4.854 -7.622 -14.446 1.00 0.00 H new ATOM 0 HA PHE A 5 4.462 -10.014 -12.842 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.322 -9.021 -11.496 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.729 -9.138 -13.197 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.644 -7.079 -14.657 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.105 -6.863 -10.397 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.089 -4.642 -14.722 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.543 -4.425 -10.469 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.036 -3.315 -12.630 1.00 0.00 H new ATOM 85 N ASN A 6 2.389 -8.213 -12.068 1.00 0.00 N ATOM 86 CA ASN A 6 1.398 -7.707 -11.112 1.00 0.00 C ATOM 87 C ASN A 6 0.868 -8.828 -10.204 1.00 0.00 C ATOM 88 O ASN A 6 0.076 -8.569 -9.296 1.00 0.00 O ATOM 89 CB ASN A 6 0.231 -7.055 -11.870 1.00 0.00 C ATOM 90 CG ASN A 6 -0.567 -8.109 -12.641 1.00 0.00 C ATOM 91 OD1 ASN A 6 -1.722 -8.378 -12.313 1.00 0.00 O ATOM 92 ND2 ASN A 6 -0.014 -8.728 -13.645 1.00 0.00 N ATOM 0 H ASN A 6 2.016 -8.415 -12.995 1.00 0.00 H new ATOM 0 HA ASN A 6 1.887 -6.966 -10.480 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -0.423 -6.538 -11.167 1.00 0.00 H new ATOM 0 HB3 ASN A 6 0.614 -6.304 -12.561 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.538 -9.436 -14.159 1.00 0.00 H new ATOM 0 HD22 ASN A 6 0.943 -8.505 -13.917 1.00 0.00 H new ATOM 99 N LYS A 7 1.304 -10.064 -10.456 1.00 0.00 N ATOM 100 CA LYS A 7 0.861 -11.208 -9.656 1.00 0.00 C ATOM 101 C LYS A 7 1.293 -11.068 -8.195 1.00 0.00 C ATOM 102 O LYS A 7 0.503 -11.307 -7.277 1.00 0.00 O ATOM 103 CB LYS A 7 1.426 -12.500 -10.242 1.00 0.00 C ATOM 104 CG LYS A 7 0.702 -12.777 -11.560 1.00 0.00 C ATOM 105 CD LYS A 7 1.062 -14.163 -12.083 1.00 0.00 C ATOM 106 CE LYS A 7 0.233 -14.436 -13.335 1.00 0.00 C ATOM 107 NZ LYS A 7 0.348 -15.873 -13.715 1.00 0.00 N ATOM 0 H LYS A 7 1.959 -10.298 -11.202 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.228 -11.238 -9.684 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.499 -12.405 -10.409 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.283 -13.328 -9.547 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.376 -12.706 -11.412 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.973 -12.021 -12.297 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.126 -14.217 -12.314 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.862 -14.919 -11.323 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.811 -14.181 -13.153 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.577 -13.805 -14.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.219 -16.053 -14.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.344 -16.103 -13.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.001 -16.467 -12.936 1.00 0.00 H new ATOM 121 N GLU A 8 2.558 -10.688 -7.998 1.00 0.00 N ATOM 122 CA GLU A 8 3.127 -10.521 -6.654 1.00 0.00 C ATOM 123 C GLU A 8 2.473 -9.352 -5.905 1.00 0.00 C ATOM 124 O GLU A 8 2.355 -9.388 -4.677 1.00 0.00 O ATOM 125 CB GLU A 8 4.644 -10.279 -6.756 1.00 0.00 C ATOM 126 CG GLU A 8 5.356 -11.517 -7.342 1.00 0.00 C ATOM 127 CD GLU A 8 5.116 -12.760 -6.474 1.00 0.00 C ATOM 128 OE1 GLU A 8 5.445 -12.716 -5.297 1.00 0.00 O ATOM 129 OE2 GLU A 8 4.606 -13.738 -6.998 1.00 0.00 O ATOM 0 H GLU A 8 3.212 -10.489 -8.755 1.00 0.00 H new ATOM 0 HA GLU A 8 2.932 -11.436 -6.094 1.00 0.00 H new ATOM 0 HB2 GLU A 8 4.837 -9.410 -7.385 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.049 -10.054 -5.769 1.00 0.00 H new ATOM 0 HG2 GLU A 8 4.995 -11.702 -8.354 1.00 0.00 H new ATOM 0 HG3 GLU A 8 6.426 -11.323 -7.416 1.00 0.00 H new ATOM 136 N MET A 9 2.068 -8.319 -6.653 1.00 0.00 N ATOM 137 CA MET A 9 1.439 -7.125 -6.065 1.00 0.00 C ATOM 138 C MET A 9 0.205 -7.497 -5.240 1.00 0.00 C ATOM 139 O MET A 9 -0.121 -6.818 -4.263 1.00 0.00 O ATOM 140 CB MET A 9 1.035 -6.144 -7.176 1.00 0.00 C ATOM 141 CG MET A 9 2.287 -5.653 -7.913 1.00 0.00 C ATOM 142 SD MET A 9 1.805 -4.523 -9.243 1.00 0.00 S ATOM 143 CE MET A 9 3.415 -4.456 -10.068 1.00 0.00 C ATOM 0 H MET A 9 2.164 -8.284 -7.668 1.00 0.00 H new ATOM 0 HA MET A 9 2.166 -6.654 -5.404 1.00 0.00 H new ATOM 0 HB2 MET A 9 0.357 -6.632 -7.876 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.497 -5.297 -6.749 1.00 0.00 H new ATOM 0 HG2 MET A 9 2.956 -5.147 -7.217 1.00 0.00 H new ATOM 0 HG3 MET A 9 2.836 -6.501 -8.323 1.00 0.00 H new ATOM 0 HE1 MET A 9 3.473 -3.556 -10.681 1.00 0.00 H new ATOM 0 HE2 MET A 9 4.207 -4.437 -9.319 1.00 0.00 H new ATOM 0 HE3 MET A 9 3.536 -5.335 -10.701 1.00 0.00 H new ATOM 153 N ARG A 10 -0.471 -8.575 -5.646 1.00 0.00 N ATOM 154 CA ARG A 10 -1.674 -9.050 -4.954 1.00 0.00 C ATOM 155 C ARG A 10 -1.394 -9.312 -3.467 1.00 0.00 C ATOM 156 O ARG A 10 -2.313 -9.281 -2.643 1.00 0.00 O ATOM 157 CB ARG A 10 -2.174 -10.346 -5.611 1.00 0.00 C ATOM 158 CG ARG A 10 -2.612 -10.070 -7.062 1.00 0.00 C ATOM 159 CD ARG A 10 -3.166 -11.354 -7.697 1.00 0.00 C ATOM 160 NE ARG A 10 -2.130 -12.392 -7.740 1.00 0.00 N ATOM 161 CZ ARG A 10 -2.383 -13.630 -8.174 1.00 0.00 C ATOM 162 NH1 ARG A 10 -3.577 -13.966 -8.580 1.00 0.00 N ATOM 163 NH2 ARG A 10 -1.426 -14.514 -8.193 1.00 0.00 N ATOM 0 H ARG A 10 -0.205 -9.138 -6.454 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.435 -8.274 -5.032 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.384 -11.097 -5.598 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.010 -10.752 -5.042 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.372 -9.289 -7.079 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.765 -9.703 -7.643 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.023 -11.710 -7.125 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.522 -11.144 -8.706 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.187 -12.161 -7.429 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.331 -13.280 -8.569 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.756 -14.915 -8.909 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.490 -14.259 -7.878 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.613 -15.461 -8.523 1.00 0.00 H new ATOM 177 N ASN A 11 -0.128 -9.591 -3.144 1.00 0.00 N ATOM 178 CA ASN A 11 0.277 -9.888 -1.765 1.00 0.00 C ATOM 179 C ASN A 11 0.467 -8.614 -0.923 1.00 0.00 C ATOM 180 O ASN A 11 0.814 -8.708 0.260 1.00 0.00 O ATOM 181 CB ASN A 11 1.589 -10.685 -1.784 1.00 0.00 C ATOM 182 CG ASN A 11 1.415 -11.962 -2.603 1.00 0.00 C ATOM 183 OD1 ASN A 11 0.607 -12.820 -2.251 1.00 0.00 O ATOM 184 ND2 ASN A 11 2.119 -12.134 -3.687 1.00 0.00 N ATOM 0 H ASN A 11 0.636 -9.618 -3.819 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.522 -10.469 -1.304 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.387 -10.077 -2.210 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.887 -10.935 -0.766 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.000 -12.980 -4.244 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.789 -11.422 -3.978 1.00 0.00 H new ATOM 191 N ALA A 12 0.243 -7.431 -1.518 1.00 0.00 N ATOM 192 CA ALA A 12 0.405 -6.170 -0.776 1.00 0.00 C ATOM 193 C ALA A 12 -0.321 -5.001 -1.460 1.00 0.00 C ATOM 194 O ALA A 12 0.274 -4.275 -2.265 1.00 0.00 O ATOM 195 CB ALA A 12 1.902 -5.837 -0.628 1.00 0.00 C ATOM 0 H ALA A 12 -0.045 -7.321 -2.490 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.044 -6.309 0.208 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.014 -4.903 -0.078 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.401 -6.640 -0.085 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.351 -5.733 -1.616 1.00 0.00 H new ATOM 201 N TYR A 13 -1.600 -4.804 -1.103 1.00 0.00 N ATOM 202 CA TYR A 13 -2.388 -3.696 -1.655 1.00 0.00 C ATOM 203 C TYR A 13 -3.697 -3.503 -0.866 1.00 0.00 C ATOM 204 O TYR A 13 -3.933 -2.425 -0.312 1.00 0.00 O ATOM 205 CB TYR A 13 -2.647 -3.893 -3.173 1.00 0.00 C ATOM 206 CG TYR A 13 -3.768 -4.882 -3.439 1.00 0.00 C ATOM 207 CD1 TYR A 13 -3.527 -6.261 -3.367 1.00 0.00 C ATOM 208 CD2 TYR A 13 -5.050 -4.415 -3.767 1.00 0.00 C ATOM 209 CE1 TYR A 13 -4.565 -7.167 -3.621 1.00 0.00 C ATOM 210 CE2 TYR A 13 -6.085 -5.323 -4.019 1.00 0.00 C ATOM 211 CZ TYR A 13 -5.843 -6.697 -3.947 1.00 0.00 C ATOM 212 OH TYR A 13 -6.863 -7.592 -4.197 1.00 0.00 O ATOM 0 H TYR A 13 -2.105 -5.393 -0.441 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.807 -2.780 -1.547 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.897 -2.933 -3.625 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.734 -4.244 -3.653 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.542 -6.625 -3.116 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.238 -3.353 -3.825 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.379 -8.229 -3.565 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.071 -4.961 -4.269 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.685 -7.101 -4.407 1.00 0.00 H new ATOM 222 N TRP A 14 -4.537 -4.546 -0.815 1.00 0.00 N ATOM 223 CA TRP A 14 -5.812 -4.471 -0.095 1.00 0.00 C ATOM 224 C TRP A 14 -5.593 -4.168 1.390 1.00 0.00 C ATOM 225 O TRP A 14 -6.405 -3.474 2.011 1.00 0.00 O ATOM 226 CB TRP A 14 -6.620 -5.771 -0.283 1.00 0.00 C ATOM 227 CG TRP A 14 -5.936 -6.958 0.343 1.00 0.00 C ATOM 228 CD1 TRP A 14 -4.715 -7.442 0.001 1.00 0.00 C ATOM 229 CD2 TRP A 14 -6.438 -7.838 1.395 1.00 0.00 C ATOM 230 NE1 TRP A 14 -4.438 -8.551 0.779 1.00 0.00 N ATOM 231 CE2 TRP A 14 -5.467 -8.835 1.653 1.00 0.00 C ATOM 232 CE3 TRP A 14 -7.628 -7.865 2.145 1.00 0.00 C ATOM 233 CZ2 TRP A 14 -5.669 -9.823 2.617 1.00 0.00 C ATOM 234 CZ3 TRP A 14 -7.835 -8.857 3.117 1.00 0.00 C ATOM 235 CH2 TRP A 14 -6.857 -9.834 3.352 1.00 0.00 C ATOM 0 H TRP A 14 -4.357 -5.445 -1.261 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.389 -3.648 -0.517 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.610 -5.649 0.158 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.765 -5.956 -1.347 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.065 -7.028 -0.756 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -3.577 -9.094 0.715 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.388 -7.117 1.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -4.913 -10.574 2.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -8.752 -8.868 3.687 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -7.022 -10.595 4.101 1.00 0.00 H new ATOM 246 N GLU A 15 -4.487 -4.673 1.942 1.00 0.00 N ATOM 247 CA GLU A 15 -4.157 -4.435 3.348 1.00 0.00 C ATOM 248 C GLU A 15 -3.929 -2.941 3.600 1.00 0.00 C ATOM 249 O GLU A 15 -4.278 -2.431 4.667 1.00 0.00 O ATOM 250 CB GLU A 15 -2.893 -5.221 3.735 1.00 0.00 C ATOM 251 CG GLU A 15 -3.208 -6.725 3.823 1.00 0.00 C ATOM 252 CD GLU A 15 -4.249 -7.004 4.912 1.00 0.00 C ATOM 253 OE1 GLU A 15 -4.052 -6.559 6.034 1.00 0.00 O ATOM 254 OE2 GLU A 15 -5.217 -7.674 4.613 1.00 0.00 O ATOM 0 H GLU A 15 -3.809 -5.246 1.440 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.994 -4.773 3.959 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.109 -5.049 2.998 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.514 -4.865 4.693 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.578 -7.080 2.861 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.295 -7.280 4.037 1.00 0.00 H new ATOM 261 N ILE A 16 -3.347 -2.247 2.613 1.00 0.00 N ATOM 262 CA ILE A 16 -3.083 -0.812 2.747 1.00 0.00 C ATOM 263 C ILE A 16 -4.401 -0.035 2.797 1.00 0.00 C ATOM 264 O ILE A 16 -4.586 0.838 3.649 1.00 0.00 O ATOM 265 CB ILE A 16 -2.218 -0.310 1.569 1.00 0.00 C ATOM 266 CG1 ILE A 16 -0.884 -1.085 1.541 1.00 0.00 C ATOM 267 CG2 ILE A 16 -1.940 1.198 1.728 1.00 0.00 C ATOM 268 CD1 ILE A 16 -0.072 -0.700 0.296 1.00 0.00 C ATOM 0 H ILE A 16 -3.054 -2.652 1.724 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.538 -0.646 3.676 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.753 -0.477 0.634 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.309 -0.866 2.441 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.078 -2.158 1.540 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.330 1.545 0.894 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.884 1.743 1.739 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.409 1.373 2.664 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.867 -1.254 0.288 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.643 -0.942 -0.600 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.138 0.369 0.315 1.00 0.00 H new ATOM 280 N ALA A 17 -5.303 -0.363 1.870 1.00 0.00 N ATOM 281 CA ALA A 17 -6.606 0.298 1.792 1.00 0.00 C ATOM 282 C ALA A 17 -7.467 -0.014 3.022 1.00 0.00 C ATOM 283 O ALA A 17 -8.295 0.801 3.430 1.00 0.00 O ATOM 284 CB ALA A 17 -7.341 -0.159 0.527 1.00 0.00 C ATOM 0 H ALA A 17 -5.154 -1.083 1.163 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.436 1.374 1.758 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.311 0.335 0.471 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.750 0.102 -0.351 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.485 -1.239 0.560 1.00 0.00 H new ATOM 290 N LEU A 18 -7.281 -1.209 3.588 1.00 0.00 N ATOM 291 CA LEU A 18 -8.061 -1.643 4.753 1.00 0.00 C ATOM 292 C LEU A 18 -7.847 -0.723 5.964 1.00 0.00 C ATOM 293 O LEU A 18 -8.795 -0.441 6.702 1.00 0.00 O ATOM 294 CB LEU A 18 -7.673 -3.086 5.122 1.00 0.00 C ATOM 295 CG LEU A 18 -8.589 -3.627 6.239 1.00 0.00 C ATOM 296 CD1 LEU A 18 -10.019 -3.814 5.707 1.00 0.00 C ATOM 297 CD2 LEU A 18 -8.047 -4.979 6.730 1.00 0.00 C ATOM 0 H LEU A 18 -6.599 -1.893 3.260 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.116 -1.594 4.485 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.748 -3.725 4.242 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.634 -3.116 5.450 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.607 -2.913 7.063 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.657 -4.196 6.504 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.406 -2.856 5.360 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.009 -4.523 4.879 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.692 -5.364 7.520 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.027 -5.686 5.901 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -7.037 -4.847 7.119 1.00 0.00 H new ATOM 309 N LEU A 19 -6.603 -0.279 6.176 1.00 0.00 N ATOM 310 CA LEU A 19 -6.283 0.584 7.324 1.00 0.00 C ATOM 311 C LEU A 19 -7.045 1.925 7.234 1.00 0.00 C ATOM 312 O LEU A 19 -6.923 2.644 6.239 1.00 0.00 O ATOM 313 CB LEU A 19 -4.764 0.837 7.385 1.00 0.00 C ATOM 314 CG LEU A 19 -3.999 -0.318 8.098 1.00 0.00 C ATOM 315 CD1 LEU A 19 -4.706 -1.678 7.951 1.00 0.00 C ATOM 316 CD2 LEU A 19 -2.583 -0.427 7.509 1.00 0.00 C ATOM 0 H LEU A 19 -5.808 -0.499 5.576 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.597 0.075 8.236 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.377 0.955 6.373 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.575 1.773 7.910 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.966 -0.076 9.160 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.129 -2.446 8.467 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.703 -1.619 8.387 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.787 -1.934 6.895 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.044 -1.234 8.005 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.648 -0.637 6.441 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.052 0.512 7.663 1.00 0.00 H new ATOM 328 N PRO A 20 -7.842 2.256 8.247 1.00 0.00 N ATOM 329 CA PRO A 20 -8.665 3.516 8.290 1.00 0.00 C ATOM 330 C PRO A 20 -7.944 4.749 8.865 1.00 0.00 C ATOM 331 O PRO A 20 -8.382 5.879 8.635 1.00 0.00 O ATOM 332 CB PRO A 20 -9.808 3.107 9.216 1.00 0.00 C ATOM 333 CG PRO A 20 -9.155 2.221 10.225 1.00 0.00 C ATOM 334 CD PRO A 20 -8.060 1.460 9.478 1.00 0.00 C ATOM 0 HA PRO A 20 -8.946 3.837 7.287 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -10.271 3.975 9.686 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.594 2.582 8.673 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -8.734 2.806 11.043 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.877 1.533 10.664 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.149 1.387 10.072 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.371 0.442 9.244 1.00 0.00 H new ATOM 342 N ASN A 21 -6.875 4.529 9.636 1.00 0.00 N ATOM 343 CA ASN A 21 -6.135 5.634 10.273 1.00 0.00 C ATOM 344 C ASN A 21 -5.550 6.579 9.232 1.00 0.00 C ATOM 345 O ASN A 21 -5.530 7.797 9.431 1.00 0.00 O ATOM 346 CB ASN A 21 -4.990 5.122 11.183 1.00 0.00 C ATOM 347 CG ASN A 21 -4.978 3.600 11.283 1.00 0.00 C ATOM 348 OD1 ASN A 21 -4.897 2.912 10.266 1.00 0.00 O ATOM 349 ND2 ASN A 21 -5.048 3.030 12.449 1.00 0.00 N ATOM 0 H ASN A 21 -6.500 3.602 9.837 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.858 6.169 10.888 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.033 5.467 10.791 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.100 5.550 12.179 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.036 2.013 12.521 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.115 3.600 13.292 1.00 0.00 H new ATOM 356 N LEU A 22 -5.062 6.007 8.135 1.00 0.00 N ATOM 357 CA LEU A 22 -4.458 6.807 7.072 1.00 0.00 C ATOM 358 C LEU A 22 -5.543 7.525 6.280 1.00 0.00 C ATOM 359 O LEU A 22 -6.504 6.902 5.824 1.00 0.00 O ATOM 360 CB LEU A 22 -3.626 5.923 6.124 1.00 0.00 C ATOM 361 CG LEU A 22 -2.669 5.015 6.921 1.00 0.00 C ATOM 362 CD1 LEU A 22 -3.372 3.714 7.320 1.00 0.00 C ATOM 363 CD2 LEU A 22 -1.447 4.680 6.064 1.00 0.00 C ATOM 0 H LEU A 22 -5.072 5.002 7.959 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.797 7.541 7.533 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.290 5.312 5.513 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.054 6.552 5.442 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.359 5.544 7.822 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.682 3.085 7.882 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.239 3.944 7.939 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.696 3.186 6.423 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.771 4.038 6.629 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.768 4.163 5.160 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.930 5.600 5.792 1.00 0.00 H new ATOM 375 N ASN A 23 -5.382 8.843 6.136 1.00 0.00 N ATOM 376 CA ASN A 23 -6.363 9.656 5.403 1.00 0.00 C ATOM 377 C ASN A 23 -6.470 9.212 3.933 1.00 0.00 C ATOM 378 O ASN A 23 -5.646 8.432 3.444 1.00 0.00 O ATOM 379 CB ASN A 23 -6.005 11.154 5.505 1.00 0.00 C ATOM 380 CG ASN A 23 -4.790 11.517 4.645 1.00 0.00 C ATOM 381 OD1 ASN A 23 -4.031 10.648 4.229 1.00 0.00 O ATOM 382 ND2 ASN A 23 -4.562 12.771 4.363 1.00 0.00 N ATOM 0 H ASN A 23 -4.592 9.368 6.512 1.00 0.00 H new ATOM 0 HA ASN A 23 -7.340 9.504 5.862 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.861 11.753 5.193 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.801 11.407 6.545 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.753 13.028 3.797 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.193 13.494 4.709 1.00 0.00 H new ATOM 389 N ASN A 24 -7.509 9.702 3.251 1.00 0.00 N ATOM 390 CA ASN A 24 -7.764 9.347 1.848 1.00 0.00 C ATOM 391 C ASN A 24 -6.551 9.605 0.947 1.00 0.00 C ATOM 392 O ASN A 24 -6.301 8.838 0.012 1.00 0.00 O ATOM 393 CB ASN A 24 -8.964 10.150 1.320 1.00 0.00 C ATOM 394 CG ASN A 24 -10.225 9.817 2.120 1.00 0.00 C ATOM 395 OD1 ASN A 24 -10.855 10.708 2.689 1.00 0.00 O ATOM 396 ND2 ASN A 24 -10.634 8.580 2.192 1.00 0.00 N ATOM 0 H ASN A 24 -8.191 10.348 3.648 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.975 8.278 1.821 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.754 11.217 1.389 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.125 9.924 0.266 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -11.476 8.351 2.720 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.112 7.842 1.720 1.00 0.00 H new ATOM 403 N GLN A 25 -5.818 10.687 1.218 1.00 0.00 N ATOM 404 CA GLN A 25 -4.648 11.042 0.405 1.00 0.00 C ATOM 405 C GLN A 25 -3.579 9.949 0.454 1.00 0.00 C ATOM 406 O GLN A 25 -3.062 9.536 -0.586 1.00 0.00 O ATOM 407 CB GLN A 25 -4.040 12.360 0.909 1.00 0.00 C ATOM 408 CG GLN A 25 -5.029 13.516 0.687 1.00 0.00 C ATOM 409 CD GLN A 25 -4.485 14.815 1.289 1.00 0.00 C ATOM 410 OE1 GLN A 25 -3.819 14.798 2.327 1.00 0.00 O ATOM 411 NE2 GLN A 25 -4.734 15.951 0.697 1.00 0.00 N ATOM 0 H GLN A 25 -6.010 11.329 1.987 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.984 11.153 -0.626 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.798 12.276 1.968 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.107 12.563 0.384 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.206 13.650 -0.380 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.989 13.272 1.142 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.284 15.969 -0.162 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.378 16.821 1.093 1.00 0.00 H new ATOM 420 N GLN A 26 -3.251 9.497 1.665 1.00 0.00 N ATOM 421 CA GLN A 26 -2.230 8.462 1.850 1.00 0.00 C ATOM 422 C GLN A 26 -2.651 7.132 1.222 1.00 0.00 C ATOM 423 O GLN A 26 -1.827 6.442 0.613 1.00 0.00 O ATOM 424 CB GLN A 26 -1.968 8.270 3.347 1.00 0.00 C ATOM 425 CG GLN A 26 -1.279 9.522 3.916 1.00 0.00 C ATOM 426 CD GLN A 26 -1.302 9.494 5.446 1.00 0.00 C ATOM 427 OE1 GLN A 26 -0.256 9.590 6.087 1.00 0.00 O ATOM 428 NE2 GLN A 26 -2.440 9.375 6.072 1.00 0.00 N ATOM 0 H GLN A 26 -3.675 9.829 2.531 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.319 8.790 1.349 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.907 8.090 3.870 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.341 7.393 3.507 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.249 9.571 3.562 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.783 10.418 3.555 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.308 9.295 5.542 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.462 9.362 7.092 1.00 0.00 H new ATOM 437 N LYS A 27 -3.930 6.775 1.382 1.00 0.00 N ATOM 438 CA LYS A 27 -4.452 5.516 0.838 1.00 0.00 C ATOM 439 C LYS A 27 -4.276 5.461 -0.679 1.00 0.00 C ATOM 440 O LYS A 27 -3.660 4.530 -1.208 1.00 0.00 O ATOM 441 CB LYS A 27 -5.941 5.380 1.188 1.00 0.00 C ATOM 442 CG LYS A 27 -6.113 5.234 2.709 1.00 0.00 C ATOM 443 CD LYS A 27 -7.605 5.315 3.081 1.00 0.00 C ATOM 444 CE LYS A 27 -8.299 3.968 2.824 1.00 0.00 C ATOM 445 NZ LYS A 27 -8.664 3.341 4.128 1.00 0.00 N ATOM 0 H LYS A 27 -4.620 7.337 1.881 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.892 4.692 1.281 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.487 6.254 0.834 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.364 4.513 0.681 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.698 4.282 3.040 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.559 6.019 3.223 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.710 5.590 4.131 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.089 6.097 2.497 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.192 4.117 2.217 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.638 3.307 2.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.896 2.338 3.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.862 3.417 4.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.489 3.831 4.530 1.00 0.00 H new ATOM 459 N ARG A 28 -4.820 6.466 -1.369 1.00 0.00 N ATOM 460 CA ARG A 28 -4.723 6.536 -2.830 1.00 0.00 C ATOM 461 C ARG A 28 -3.266 6.682 -3.275 1.00 0.00 C ATOM 462 O ARG A 28 -2.862 6.133 -4.304 1.00 0.00 O ATOM 463 CB ARG A 28 -5.540 7.727 -3.359 1.00 0.00 C ATOM 464 CG ARG A 28 -7.035 7.515 -3.061 1.00 0.00 C ATOM 465 CD ARG A 28 -7.859 8.655 -3.675 1.00 0.00 C ATOM 466 NE ARG A 28 -9.248 8.575 -3.217 1.00 0.00 N ATOM 467 CZ ARG A 28 -10.148 9.519 -3.507 1.00 0.00 C ATOM 468 NH1 ARG A 28 -9.819 10.555 -4.230 1.00 0.00 N ATOM 469 NH2 ARG A 28 -11.368 9.402 -3.067 1.00 0.00 N ATOM 0 H ARG A 28 -5.330 7.240 -0.943 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.123 5.608 -3.239 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.195 8.650 -2.893 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.387 7.835 -4.433 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.363 6.558 -3.467 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.198 7.477 -1.984 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.430 9.617 -3.394 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.823 8.596 -4.763 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.538 7.772 -2.658 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.866 10.650 -4.580 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.515 11.269 -4.445 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.632 8.593 -2.504 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.060 10.119 -3.285 1.00 0.00 H new ATOM 483 N ALA A 29 -2.487 7.440 -2.498 1.00 0.00 N ATOM 484 CA ALA A 29 -1.081 7.681 -2.819 1.00 0.00 C ATOM 485 C ALA A 29 -0.268 6.384 -2.837 1.00 0.00 C ATOM 486 O ALA A 29 0.601 6.215 -3.694 1.00 0.00 O ATOM 487 CB ALA A 29 -0.474 8.657 -1.802 1.00 0.00 C ATOM 0 H ALA A 29 -2.807 7.896 -1.644 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.041 8.113 -3.819 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.574 8.832 -2.047 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.017 9.601 -1.835 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.547 8.231 -0.801 1.00 0.00 H new ATOM 493 N PHE A 30 -0.537 5.480 -1.884 1.00 0.00 N ATOM 494 CA PHE A 30 0.205 4.211 -1.813 1.00 0.00 C ATOM 495 C PHE A 30 -0.016 3.368 -3.071 1.00 0.00 C ATOM 496 O PHE A 30 0.948 2.977 -3.737 1.00 0.00 O ATOM 497 CB PHE A 30 -0.224 3.403 -0.573 1.00 0.00 C ATOM 498 CG PHE A 30 0.591 3.827 0.637 1.00 0.00 C ATOM 499 CD1 PHE A 30 1.984 3.691 0.617 1.00 0.00 C ATOM 500 CD2 PHE A 30 -0.041 4.346 1.777 1.00 0.00 C ATOM 501 CE1 PHE A 30 2.746 4.071 1.727 1.00 0.00 C ATOM 502 CE2 PHE A 30 0.723 4.728 2.888 1.00 0.00 C ATOM 503 CZ PHE A 30 2.118 4.590 2.862 1.00 0.00 C ATOM 0 H PHE A 30 -1.249 5.599 -1.164 1.00 0.00 H new ATOM 0 HA PHE A 30 1.265 4.454 -1.738 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.285 3.558 -0.378 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.086 2.338 -0.758 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.473 3.291 -0.259 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.116 4.451 1.798 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.820 3.963 1.707 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.237 5.129 3.765 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.706 4.885 3.718 1.00 0.00 H new ATOM 513 N ILE A 31 -1.285 3.091 -3.380 1.00 0.00 N ATOM 514 CA ILE A 31 -1.640 2.287 -4.556 1.00 0.00 C ATOM 515 C ILE A 31 -1.092 2.935 -5.837 1.00 0.00 C ATOM 516 O ILE A 31 -0.524 2.248 -6.691 1.00 0.00 O ATOM 517 CB ILE A 31 -3.174 2.128 -4.641 1.00 0.00 C ATOM 518 CG1 ILE A 31 -3.693 1.419 -3.368 1.00 0.00 C ATOM 519 CG2 ILE A 31 -3.552 1.292 -5.879 1.00 0.00 C ATOM 520 CD1 ILE A 31 -5.226 1.371 -3.378 1.00 0.00 C ATOM 0 H ILE A 31 -2.085 3.411 -2.834 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.190 1.299 -4.456 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.628 3.116 -4.723 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.290 0.407 -3.316 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.344 1.947 -2.481 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -4.636 1.186 -5.929 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.194 1.792 -6.779 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.094 0.306 -5.806 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.580 0.870 -2.477 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.622 2.386 -3.408 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -5.567 0.823 -4.256 1.00 0.00 H new ATOM 532 N ARG A 32 -1.261 4.258 -5.953 1.00 0.00 N ATOM 533 CA ARG A 32 -0.772 4.995 -7.123 1.00 0.00 C ATOM 534 C ARG A 32 0.755 4.900 -7.209 1.00 0.00 C ATOM 535 O ARG A 32 1.315 4.644 -8.282 1.00 0.00 O ATOM 536 CB ARG A 32 -1.202 6.467 -7.022 1.00 0.00 C ATOM 537 CG ARG A 32 -0.851 7.211 -8.320 1.00 0.00 C ATOM 538 CD ARG A 32 -1.277 8.681 -8.202 1.00 0.00 C ATOM 539 NE ARG A 32 -1.069 9.377 -9.474 1.00 0.00 N ATOM 540 CZ ARG A 32 0.141 9.775 -9.879 1.00 0.00 C ATOM 541 NH1 ARG A 32 1.200 9.550 -9.149 1.00 0.00 N ATOM 542 NH2 ARG A 32 0.265 10.393 -11.018 1.00 0.00 N ATOM 0 H ARG A 32 -1.730 4.836 -5.256 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.200 4.556 -8.024 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.274 6.529 -6.837 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.705 6.942 -6.176 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.220 7.146 -8.510 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.353 6.743 -9.167 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -2.327 8.740 -7.915 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.704 9.170 -7.415 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.875 9.564 -10.071 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.110 9.064 -8.256 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.117 9.860 -9.471 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.558 10.570 -11.594 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.185 10.700 -11.334 1.00 0.00 H new ATOM 556 N SER A 33 1.414 5.103 -6.063 1.00 0.00 N ATOM 557 CA SER A 33 2.876 5.039 -5.990 1.00 0.00 C ATOM 558 C SER A 33 3.378 3.653 -6.387 1.00 0.00 C ATOM 559 O SER A 33 4.461 3.530 -6.964 1.00 0.00 O ATOM 560 CB SER A 33 3.355 5.379 -4.573 1.00 0.00 C ATOM 561 OG SER A 33 4.780 5.356 -4.534 1.00 0.00 O ATOM 0 H SER A 33 0.958 5.313 -5.175 1.00 0.00 H new ATOM 0 HA SER A 33 3.282 5.770 -6.689 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.989 6.363 -4.280 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.950 4.662 -3.859 1.00 0.00 H new ATOM 0 HG SER A 33 5.086 5.575 -3.629 1.00 0.00 H new ATOM 567 N LEU A 34 2.586 2.612 -6.079 1.00 0.00 N ATOM 568 CA LEU A 34 2.962 1.227 -6.415 1.00 0.00 C ATOM 569 C LEU A 34 3.161 1.088 -7.927 1.00 0.00 C ATOM 570 O LEU A 34 4.102 0.435 -8.381 1.00 0.00 O ATOM 571 CB LEU A 34 1.870 0.244 -5.934 1.00 0.00 C ATOM 572 CG LEU A 34 2.466 -0.813 -4.971 1.00 0.00 C ATOM 573 CD1 LEU A 34 1.657 -0.842 -3.661 1.00 0.00 C ATOM 574 CD2 LEU A 34 2.431 -2.206 -5.632 1.00 0.00 C ATOM 0 H LEU A 34 1.689 2.701 -5.602 1.00 0.00 H new ATOM 0 HA LEU A 34 3.898 0.987 -5.910 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.075 0.794 -5.430 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.418 -0.253 -6.792 1.00 0.00 H new ATOM 0 HG LEU A 34 3.500 -0.547 -4.750 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.081 -1.587 -2.988 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.696 0.139 -3.187 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.620 -1.098 -3.879 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.852 -2.944 -4.949 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.400 -2.473 -5.864 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.017 -2.187 -6.551 1.00 0.00 H new ATOM 586 N TYR A 35 2.284 1.738 -8.693 1.00 0.00 N ATOM 587 CA TYR A 35 2.387 1.718 -10.149 1.00 0.00 C ATOM 588 C TYR A 35 3.632 2.495 -10.577 1.00 0.00 C ATOM 589 O TYR A 35 4.347 2.089 -11.497 1.00 0.00 O ATOM 590 CB TYR A 35 1.137 2.348 -10.776 1.00 0.00 C ATOM 591 CG TYR A 35 1.177 2.182 -12.283 1.00 0.00 C ATOM 592 CD1 TYR A 35 0.704 0.999 -12.870 1.00 0.00 C ATOM 593 CD2 TYR A 35 1.684 3.208 -13.093 1.00 0.00 C ATOM 594 CE1 TYR A 35 0.737 0.845 -14.261 1.00 0.00 C ATOM 595 CE2 TYR A 35 1.716 3.052 -14.485 1.00 0.00 C ATOM 596 CZ TYR A 35 1.242 1.870 -15.068 1.00 0.00 C ATOM 597 OH TYR A 35 1.273 1.716 -16.439 1.00 0.00 O ATOM 0 H TYR A 35 1.500 2.281 -8.331 1.00 0.00 H new ATOM 0 HA TYR A 35 2.466 0.686 -10.491 1.00 0.00 H new ATOM 0 HB2 TYR A 35 0.240 1.877 -10.373 1.00 0.00 H new ATOM 0 HB3 TYR A 35 1.084 3.406 -10.519 1.00 0.00 H new ATOM 0 HD1 TYR A 35 0.314 0.207 -12.248 1.00 0.00 H new ATOM 0 HD2 TYR A 35 2.050 4.119 -12.644 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.372 -0.066 -14.712 1.00 0.00 H new ATOM 0 HE2 TYR A 35 2.106 3.843 -15.108 1.00 0.00 H new ATOM 0 HH TYR A 35 1.652 2.521 -16.850 1.00 0.00 H new ATOM 607 N ASP A 36 3.871 3.624 -9.894 1.00 0.00 N ATOM 608 CA ASP A 36 5.023 4.481 -10.190 1.00 0.00 C ATOM 609 C ASP A 36 6.345 3.745 -9.926 1.00 0.00 C ATOM 610 O ASP A 36 7.272 3.819 -10.736 1.00 0.00 O ATOM 611 CB ASP A 36 4.951 5.754 -9.323 1.00 0.00 C ATOM 612 CG ASP A 36 5.649 6.933 -10.002 1.00 0.00 C ATOM 613 OD1 ASP A 36 5.305 7.242 -11.135 1.00 0.00 O ATOM 614 OD2 ASP A 36 6.496 7.526 -9.368 1.00 0.00 O ATOM 0 H ASP A 36 3.281 3.963 -9.134 1.00 0.00 H new ATOM 0 HA ASP A 36 4.991 4.750 -11.246 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.908 6.008 -9.132 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.415 5.563 -8.355 1.00 0.00 H new ATOM 619 N ASP A 37 6.416 3.040 -8.788 1.00 0.00 N ATOM 620 CA ASP A 37 7.619 2.287 -8.404 1.00 0.00 C ATOM 621 C ASP A 37 7.225 1.023 -7.613 1.00 0.00 C ATOM 622 O ASP A 37 7.292 1.010 -6.377 1.00 0.00 O ATOM 623 CB ASP A 37 8.549 3.173 -7.548 1.00 0.00 C ATOM 624 CG ASP A 37 9.235 4.243 -8.400 1.00 0.00 C ATOM 625 OD1 ASP A 37 9.852 3.892 -9.396 1.00 0.00 O ATOM 626 OD2 ASP A 37 9.155 5.397 -8.028 1.00 0.00 O ATOM 0 H ASP A 37 5.652 2.975 -8.115 1.00 0.00 H new ATOM 0 HA ASP A 37 8.148 1.988 -9.309 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.972 3.650 -6.756 1.00 0.00 H new ATOM 0 HB3 ASP A 37 9.303 2.552 -7.064 1.00 0.00 H new ATOM 631 N PRO A 38 6.812 -0.033 -8.289 1.00 0.00 N ATOM 632 CA PRO A 38 6.400 -1.306 -7.611 1.00 0.00 C ATOM 633 C PRO A 38 7.542 -1.939 -6.813 1.00 0.00 C ATOM 634 O PRO A 38 7.309 -2.820 -5.980 1.00 0.00 O ATOM 635 CB PRO A 38 5.941 -2.217 -8.758 1.00 0.00 C ATOM 636 CG PRO A 38 6.528 -1.637 -10.004 1.00 0.00 C ATOM 637 CD PRO A 38 6.694 -0.140 -9.758 1.00 0.00 C ATOM 0 HA PRO A 38 5.615 -1.134 -6.874 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.284 -3.240 -8.605 1.00 0.00 H new ATOM 0 HB3 PRO A 38 4.853 -2.251 -8.818 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.488 -2.100 -10.231 1.00 0.00 H new ATOM 0 HG3 PRO A 38 5.877 -1.818 -10.859 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.579 0.252 -10.260 1.00 0.00 H new ATOM 0 HD3 PRO A 38 5.840 0.424 -10.132 1.00 0.00 H new ATOM 645 N SER A 39 8.770 -1.483 -7.075 1.00 0.00 N ATOM 646 CA SER A 39 9.949 -2.004 -6.380 1.00 0.00 C ATOM 647 C SER A 39 9.839 -1.791 -4.868 1.00 0.00 C ATOM 648 O SER A 39 10.423 -2.551 -4.090 1.00 0.00 O ATOM 649 CB SER A 39 11.214 -1.311 -6.904 1.00 0.00 C ATOM 650 OG SER A 39 11.171 0.074 -6.576 1.00 0.00 O ATOM 0 H SER A 39 8.973 -0.756 -7.761 1.00 0.00 H new ATOM 0 HA SER A 39 10.009 -3.075 -6.574 1.00 0.00 H new ATOM 0 HB2 SER A 39 12.100 -1.771 -6.467 1.00 0.00 H new ATOM 0 HB3 SER A 39 11.289 -1.437 -7.984 1.00 0.00 H new ATOM 0 HG SER A 39 11.980 0.515 -6.910 1.00 0.00 H new ATOM 656 N GLN A 40 9.099 -0.750 -4.462 1.00 0.00 N ATOM 657 CA GLN A 40 8.923 -0.431 -3.039 1.00 0.00 C ATOM 658 C GLN A 40 7.658 -1.085 -2.471 1.00 0.00 C ATOM 659 O GLN A 40 7.292 -0.812 -1.333 1.00 0.00 O ATOM 660 CB GLN A 40 8.823 1.097 -2.843 1.00 0.00 C ATOM 661 CG GLN A 40 9.952 1.825 -3.595 1.00 0.00 C ATOM 662 CD GLN A 40 11.326 1.363 -3.102 1.00 0.00 C ATOM 663 OE1 GLN A 40 11.635 1.483 -1.917 1.00 0.00 O ATOM 664 NE2 GLN A 40 12.167 0.830 -3.946 1.00 0.00 N ATOM 0 H GLN A 40 8.614 -0.116 -5.097 1.00 0.00 H new ATOM 0 HA GLN A 40 9.791 -0.821 -2.508 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.856 1.451 -3.201 1.00 0.00 H new ATOM 0 HB3 GLN A 40 8.876 1.335 -1.781 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.863 1.635 -4.665 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.854 2.901 -3.453 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.910 0.731 -4.928 1.00 0.00 H new ATOM 0 HE22 GLN A 40 13.081 0.513 -3.623 1.00 0.00 H new ATOM 673 N SER A 41 6.992 -1.929 -3.271 1.00 0.00 N ATOM 674 CA SER A 41 5.746 -2.604 -2.850 1.00 0.00 C ATOM 675 C SER A 41 5.790 -3.069 -1.390 1.00 0.00 C ATOM 676 O SER A 41 4.905 -2.726 -0.598 1.00 0.00 O ATOM 677 CB SER A 41 5.491 -3.816 -3.745 1.00 0.00 C ATOM 678 OG SER A 41 6.665 -4.616 -3.795 1.00 0.00 O ATOM 0 H SER A 41 7.293 -2.164 -4.217 1.00 0.00 H new ATOM 0 HA SER A 41 4.942 -1.874 -2.944 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.655 -4.399 -3.358 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.215 -3.491 -4.748 1.00 0.00 H new ATOM 0 HG SER A 41 7.241 -4.306 -4.525 1.00 0.00 H new ATOM 684 N ALA A 42 6.818 -3.843 -1.048 1.00 0.00 N ATOM 685 CA ALA A 42 6.971 -4.349 0.317 1.00 0.00 C ATOM 686 C ALA A 42 7.163 -3.199 1.305 1.00 0.00 C ATOM 687 O ALA A 42 6.615 -3.219 2.413 1.00 0.00 O ATOM 688 CB ALA A 42 8.178 -5.290 0.391 1.00 0.00 C ATOM 0 H ALA A 42 7.554 -4.133 -1.692 1.00 0.00 H new ATOM 0 HA ALA A 42 6.064 -4.892 0.584 1.00 0.00 H new ATOM 0 HB1 ALA A 42 8.287 -5.663 1.409 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.028 -6.129 -0.289 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.080 -4.748 0.105 1.00 0.00 H new ATOM 694 N ASN A 43 7.948 -2.199 0.893 1.00 0.00 N ATOM 695 CA ASN A 43 8.221 -1.038 1.743 1.00 0.00 C ATOM 696 C ASN A 43 6.955 -0.213 1.974 1.00 0.00 C ATOM 697 O ASN A 43 6.708 0.245 3.088 1.00 0.00 O ATOM 698 CB ASN A 43 9.296 -0.145 1.104 1.00 0.00 C ATOM 699 CG ASN A 43 10.632 -0.884 0.964 1.00 0.00 C ATOM 700 OD1 ASN A 43 10.804 -1.993 1.475 1.00 0.00 O ATOM 701 ND2 ASN A 43 11.597 -0.316 0.300 1.00 0.00 N ATOM 0 H ASN A 43 8.403 -2.170 -0.019 1.00 0.00 H new ATOM 0 HA ASN A 43 8.579 -1.411 2.703 1.00 0.00 H new ATOM 0 HB2 ASN A 43 8.958 0.187 0.122 1.00 0.00 H new ATOM 0 HB3 ASN A 43 9.436 0.749 1.712 1.00 0.00 H new ATOM 0 HD21 ASN A 43 12.496 -0.788 0.202 1.00 0.00 H new ATOM 0 HD22 ASN A 43 11.454 0.601 -0.123 1.00 0.00 H new ATOM 708 N LEU A 44 6.163 -0.025 0.913 1.00 0.00 N ATOM 709 CA LEU A 44 4.929 0.754 1.006 1.00 0.00 C ATOM 710 C LEU A 44 3.961 0.115 2.000 1.00 0.00 C ATOM 711 O LEU A 44 3.313 0.818 2.779 1.00 0.00 O ATOM 712 CB LEU A 44 4.258 0.839 -0.365 1.00 0.00 C ATOM 713 CG LEU A 44 5.142 1.602 -1.383 1.00 0.00 C ATOM 714 CD1 LEU A 44 4.404 1.698 -2.724 1.00 0.00 C ATOM 715 CD2 LEU A 44 5.462 3.022 -0.884 1.00 0.00 C ATOM 0 H LEU A 44 6.355 -0.401 -0.015 1.00 0.00 H new ATOM 0 HA LEU A 44 5.185 1.755 1.352 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.058 -0.166 -0.736 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.295 1.341 -0.270 1.00 0.00 H new ATOM 0 HG LEU A 44 6.078 1.056 -1.502 1.00 0.00 H new ATOM 0 HD11 LEU A 44 5.024 2.235 -3.443 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.199 0.695 -3.099 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.464 2.233 -2.585 1.00 0.00 H new ATOM 0 HD21 LEU A 44 6.084 3.534 -1.618 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.534 3.576 -0.744 1.00 0.00 H new ATOM 0 HD23 LEU A 44 5.995 2.963 0.065 1.00 0.00 H new ATOM 727 N LEU A 45 3.875 -1.220 1.973 1.00 0.00 N ATOM 728 CA LEU A 45 2.994 -1.949 2.890 1.00 0.00 C ATOM 729 C LEU A 45 3.430 -1.690 4.336 1.00 0.00 C ATOM 730 O LEU A 45 2.607 -1.353 5.194 1.00 0.00 O ATOM 731 CB LEU A 45 3.052 -3.451 2.562 1.00 0.00 C ATOM 732 CG LEU A 45 2.264 -4.280 3.601 1.00 0.00 C ATOM 733 CD1 LEU A 45 0.774 -3.913 3.555 1.00 0.00 C ATOM 734 CD2 LEU A 45 2.429 -5.778 3.299 1.00 0.00 C ATOM 0 H LEU A 45 4.401 -1.813 1.331 1.00 0.00 H new ATOM 0 HA LEU A 45 1.967 -1.604 2.773 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.642 -3.625 1.567 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.090 -3.782 2.541 1.00 0.00 H new ATOM 0 HG LEU A 45 2.654 -4.060 4.595 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.231 -4.504 4.292 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.653 -2.853 3.780 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.379 -4.120 2.561 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.872 -6.361 4.033 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.047 -5.992 2.301 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.485 -6.045 3.349 1.00 0.00 H new ATOM 746 N ALA A 46 4.735 -1.822 4.579 1.00 0.00 N ATOM 747 CA ALA A 46 5.294 -1.571 5.912 1.00 0.00 C ATOM 748 C ALA A 46 5.086 -0.104 6.284 1.00 0.00 C ATOM 749 O ALA A 46 4.769 0.224 7.430 1.00 0.00 O ATOM 750 CB ALA A 46 6.790 -1.892 5.926 1.00 0.00 C ATOM 0 H ALA A 46 5.422 -2.099 3.877 1.00 0.00 H new ATOM 0 HA ALA A 46 4.786 -2.210 6.635 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.194 -1.702 6.920 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.940 -2.940 5.668 1.00 0.00 H new ATOM 0 HB3 ALA A 46 7.304 -1.263 5.199 1.00 0.00 H new ATOM 756 N GLU A 47 5.255 0.768 5.289 1.00 0.00 N ATOM 757 CA GLU A 47 5.071 2.202 5.478 1.00 0.00 C ATOM 758 C GLU A 47 3.621 2.494 5.859 1.00 0.00 C ATOM 759 O GLU A 47 3.357 3.350 6.708 1.00 0.00 O ATOM 760 CB GLU A 47 5.446 2.938 4.185 1.00 0.00 C ATOM 761 CG GLU A 47 6.979 3.059 4.066 1.00 0.00 C ATOM 762 CD GLU A 47 7.537 4.027 5.112 1.00 0.00 C ATOM 763 OE1 GLU A 47 7.055 5.147 5.189 1.00 0.00 O ATOM 764 OE2 GLU A 47 8.457 3.641 5.806 1.00 0.00 O ATOM 0 H GLU A 47 5.520 0.501 4.341 1.00 0.00 H new ATOM 0 HA GLU A 47 5.716 2.551 6.284 1.00 0.00 H new ATOM 0 HB2 GLU A 47 5.048 2.401 3.324 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.994 3.930 4.178 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.436 2.078 4.194 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.243 3.406 3.067 1.00 0.00 H new ATOM 771 N ALA A 48 2.687 1.754 5.246 1.00 0.00 N ATOM 772 CA ALA A 48 1.266 1.915 5.555 1.00 0.00 C ATOM 773 C ALA A 48 1.032 1.504 7.006 1.00 0.00 C ATOM 774 O ALA A 48 0.269 2.144 7.733 1.00 0.00 O ATOM 775 CB ALA A 48 0.414 1.051 4.617 1.00 0.00 C ATOM 0 H ALA A 48 2.890 1.046 4.541 1.00 0.00 H new ATOM 0 HA ALA A 48 0.976 2.956 5.414 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.641 1.182 4.860 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.589 1.353 3.585 1.00 0.00 H new ATOM 0 HB3 ALA A 48 0.687 0.003 4.739 1.00 0.00 H new ATOM 781 N LYS A 49 1.738 0.446 7.418 1.00 0.00 N ATOM 782 CA LYS A 49 1.659 -0.046 8.791 1.00 0.00 C ATOM 783 C LYS A 49 2.219 1.013 9.746 1.00 0.00 C ATOM 784 O LYS A 49 1.673 1.239 10.829 1.00 0.00 O ATOM 785 CB LYS A 49 2.462 -1.357 8.924 1.00 0.00 C ATOM 786 CG LYS A 49 1.519 -2.565 8.837 1.00 0.00 C ATOM 787 CD LYS A 49 0.892 -2.831 10.216 1.00 0.00 C ATOM 788 CE LYS A 49 -0.405 -3.635 10.056 1.00 0.00 C ATOM 789 NZ LYS A 49 -0.792 -4.222 11.372 1.00 0.00 N ATOM 0 H LYS A 49 2.370 -0.084 6.818 1.00 0.00 H new ATOM 0 HA LYS A 49 0.618 -0.244 9.046 1.00 0.00 H new ATOM 0 HB2 LYS A 49 3.212 -1.414 8.136 1.00 0.00 H new ATOM 0 HB3 LYS A 49 2.996 -1.371 9.874 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.737 -2.376 8.101 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.068 -3.444 8.500 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.594 -3.379 10.844 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.684 -1.886 10.719 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -1.202 -2.990 9.685 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -0.266 -4.426 9.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -1.671 -4.767 11.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -0.034 -4.850 11.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -0.941 -3.459 12.062 1.00 0.00 H new ATOM 803 N LYS A 50 3.314 1.656 9.321 1.00 0.00 N ATOM 804 CA LYS A 50 3.963 2.693 10.118 1.00 0.00 C ATOM 805 C LYS A 50 3.013 3.870 10.350 1.00 0.00 C ATOM 806 O LYS A 50 2.789 4.283 11.492 1.00 0.00 O ATOM 807 CB LYS A 50 5.211 3.181 9.377 1.00 0.00 C ATOM 808 CG LYS A 50 6.038 4.108 10.281 1.00 0.00 C ATOM 809 CD LYS A 50 7.349 4.486 9.576 1.00 0.00 C ATOM 810 CE LYS A 50 7.095 5.580 8.529 1.00 0.00 C ATOM 811 NZ LYS A 50 8.336 5.795 7.730 1.00 0.00 N ATOM 0 H LYS A 50 3.767 1.472 8.426 1.00 0.00 H new ATOM 0 HA LYS A 50 4.239 2.276 11.087 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.816 2.328 9.068 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.920 3.711 8.470 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.468 5.007 10.515 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.253 3.612 11.227 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.076 4.836 10.309 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.778 3.607 9.096 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.273 5.289 7.875 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.799 6.507 9.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.173 6.547 7.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.113 6.073 8.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.589 4.914 7.238 1.00 0.00 H new ATOM 825 N LEU A 51 2.454 4.393 9.256 1.00 0.00 N ATOM 826 CA LEU A 51 1.520 5.519 9.336 1.00 0.00 C ATOM 827 C LEU A 51 0.268 5.108 10.111 1.00 0.00 C ATOM 828 O LEU A 51 -0.276 5.902 10.884 1.00 0.00 O ATOM 829 CB LEU A 51 1.150 5.997 7.925 1.00 0.00 C ATOM 830 CG LEU A 51 2.389 6.586 7.221 1.00 0.00 C ATOM 831 CD1 LEU A 51 2.035 6.938 5.771 1.00 0.00 C ATOM 832 CD2 LEU A 51 2.861 7.854 7.953 1.00 0.00 C ATOM 0 H LEU A 51 2.630 4.057 8.309 1.00 0.00 H new ATOM 0 HA LEU A 51 1.999 6.342 9.866 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.753 5.165 7.343 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.363 6.749 7.982 1.00 0.00 H new ATOM 0 HG LEU A 51 3.190 5.847 7.235 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.911 7.354 5.273 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.713 6.038 5.246 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.229 7.672 5.761 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.736 8.261 7.447 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.062 8.595 7.949 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.120 7.605 8.982 1.00 0.00 H new ATOM 844 N ASN A 52 -0.169 3.855 9.912 1.00 0.00 N ATOM 845 CA ASN A 52 -1.343 3.319 10.616 1.00 0.00 C ATOM 846 C ASN A 52 -1.106 3.366 12.128 1.00 0.00 C ATOM 847 O ASN A 52 -1.958 3.835 12.887 1.00 0.00 O ATOM 848 CB ASN A 52 -1.602 1.863 10.154 1.00 0.00 C ATOM 849 CG ASN A 52 -2.237 1.005 11.262 1.00 0.00 C ATOM 850 OD1 ASN A 52 -1.524 0.406 12.067 1.00 0.00 O ATOM 851 ND2 ASN A 52 -3.534 0.907 11.347 1.00 0.00 N ATOM 0 H ASN A 52 0.272 3.196 9.271 1.00 0.00 H new ATOM 0 HA ASN A 52 -2.218 3.925 10.382 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.257 1.871 9.283 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.661 1.410 9.841 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -3.955 0.335 12.079 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -4.128 1.402 10.681 1.00 0.00 H new ATOM 858 N ASP A 53 0.065 2.883 12.542 1.00 0.00 N ATOM 859 CA ASP A 53 0.434 2.869 13.954 1.00 0.00 C ATOM 860 C ASP A 53 0.572 4.290 14.487 1.00 0.00 C ATOM 861 O ASP A 53 0.246 4.564 15.645 1.00 0.00 O ATOM 862 CB ASP A 53 1.760 2.122 14.132 1.00 0.00 C ATOM 863 CG ASP A 53 2.094 1.965 15.618 1.00 0.00 C ATOM 864 OD1 ASP A 53 1.594 1.031 16.223 1.00 0.00 O ATOM 865 OD2 ASP A 53 2.845 2.782 16.128 1.00 0.00 O ATOM 0 H ASP A 53 0.773 2.497 11.918 1.00 0.00 H new ATOM 0 HA ASP A 53 -0.351 2.361 14.514 1.00 0.00 H new ATOM 0 HB2 ASP A 53 1.697 1.141 13.662 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.560 2.665 13.629 1.00 0.00 H new ATOM 870 N ALA A 54 1.089 5.181 13.639 1.00 0.00 N ATOM 871 CA ALA A 54 1.309 6.567 14.028 1.00 0.00 C ATOM 872 C ALA A 54 -0.007 7.335 14.213 1.00 0.00 C ATOM 873 O ALA A 54 -0.198 7.996 15.238 1.00 0.00 O ATOM 874 CB ALA A 54 2.171 7.273 12.975 1.00 0.00 C ATOM 0 H ALA A 54 1.362 4.964 12.680 1.00 0.00 H new ATOM 0 HA ALA A 54 1.823 6.556 14.989 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.332 8.309 13.272 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.132 6.766 12.892 1.00 0.00 H new ATOM 0 HB3 ALA A 54 1.663 7.246 12.011 1.00 0.00 H new ATOM 880 N GLN A 55 -0.898 7.267 13.213 1.00 0.00 N ATOM 881 CA GLN A 55 -2.181 7.989 13.280 1.00 0.00 C ATOM 882 C GLN A 55 -3.194 7.283 14.187 1.00 0.00 C ATOM 883 O GLN A 55 -4.209 7.879 14.560 1.00 0.00 O ATOM 884 CB GLN A 55 -2.773 8.165 11.870 1.00 0.00 C ATOM 885 CG GLN A 55 -1.824 9.007 11.009 1.00 0.00 C ATOM 886 CD GLN A 55 -2.109 8.737 9.539 1.00 0.00 C ATOM 887 OE1 GLN A 55 -2.444 9.650 8.786 1.00 0.00 O ATOM 888 NE2 GLN A 55 -1.993 7.517 9.091 1.00 0.00 N ATOM 0 H GLN A 55 -0.759 6.728 12.358 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.976 8.968 13.713 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -2.930 7.191 11.408 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.748 8.649 11.933 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -1.958 10.066 11.229 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -0.788 8.761 11.242 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -1.715 6.766 9.723 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -2.181 7.314 8.109 1.00 0.00 H new ATOM 897 N ALA A 56 -2.922 6.019 14.529 1.00 0.00 N ATOM 898 CA ALA A 56 -3.827 5.244 15.389 1.00 0.00 C ATOM 899 C ALA A 56 -4.014 5.929 16.754 1.00 0.00 C ATOM 900 O ALA A 56 -3.094 6.585 17.252 1.00 0.00 O ATOM 901 CB ALA A 56 -3.270 3.831 15.600 1.00 0.00 C ATOM 0 H ALA A 56 -2.090 5.513 14.227 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.796 5.186 14.893 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.948 3.264 16.239 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.175 3.330 14.637 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -2.291 3.893 16.075 1.00 0.00 H new ATOM 907 N PRO A 57 -5.181 5.786 17.367 1.00 0.00 N ATOM 908 CA PRO A 57 -5.483 6.401 18.700 1.00 0.00 C ATOM 909 C PRO A 57 -4.777 5.675 19.847 1.00 0.00 C ATOM 910 O PRO A 57 -4.474 4.482 19.744 1.00 0.00 O ATOM 911 CB PRO A 57 -7.006 6.273 18.821 1.00 0.00 C ATOM 912 CG PRO A 57 -7.364 5.085 17.993 1.00 0.00 C ATOM 913 CD PRO A 57 -6.339 5.017 16.859 1.00 0.00 C ATOM 0 HA PRO A 57 -5.132 7.431 18.765 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -7.309 6.135 19.859 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -7.507 7.171 18.459 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -7.340 4.174 18.592 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -8.375 5.180 17.596 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -6.064 3.987 16.632 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -6.733 5.451 15.940 1.00 0.00 H new ATOM 921 N LYS A 58 -4.526 6.409 20.936 1.00 0.00 N ATOM 922 CA LYS A 58 -3.859 5.852 22.119 1.00 0.00 C ATOM 923 C LYS A 58 -4.864 5.657 23.260 1.00 0.00 C ATOM 924 O LYS A 58 -4.948 4.551 23.772 1.00 0.00 O ATOM 925 CB LYS A 58 -2.735 6.796 22.577 1.00 0.00 C ATOM 926 CG LYS A 58 -1.635 6.857 21.505 1.00 0.00 C ATOM 927 CD LYS A 58 -0.470 7.726 22.001 1.00 0.00 C ATOM 928 CE LYS A 58 0.593 7.849 20.902 1.00 0.00 C ATOM 929 NZ LYS A 58 1.546 8.943 21.251 1.00 0.00 N ATOM 930 OXT LYS A 58 -5.536 6.618 23.607 1.00 0.00 O ATOM 0 H LYS A 58 -4.776 7.394 21.023 1.00 0.00 H new ATOM 0 HA LYS A 58 -3.435 4.883 21.855 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -3.136 7.794 22.756 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -2.316 6.446 23.521 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -1.280 5.852 21.278 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.039 7.268 20.580 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.835 8.715 22.279 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -0.031 7.285 22.896 1.00 0.00 H new ATOM 0 HE2 LYS A 58 1.129 6.906 20.793 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.118 8.058 19.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.267 9.026 20.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.028 9.841 21.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 2.008 8.725 22.157 1.00 0.00 H new TER 944 LYS A 58