USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 581 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 NoAdj-H: A 50 HIS HD1 : A 50 HIS ND1 : A 601 ZNZN :(H bumps) USER MOD NoAdj-H: A 53 HIS HD1 : A 53 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 17 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0.0788 X(o=0.079,f=-0.018) USER MOD Single : A 36 ASN :FLIP amide:sc= -0.157 F(o=-2.1,f=-0.16) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 49 ASN : amide:sc= -0.251 X(o=-0.25,f=-0.46) USER MOD Single : A 51 SER OG : rot -102:sc= -1.95! USER MOD Single : A 54 ASN :FLIP amide:sc= -0.834 F(o=-1.9,f=-0.83) USER MOD Single : A 57 MET CE :methyl 150:sc= -0.33 (180deg=-2.37) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 GLN : amide:sc= -0.152 K(o=-0.15,f=-1.9!) USER MOD Single : A 64 ASN : amide:sc= -0.437 X(o=-0.44,f=0) USER MOD Single : A 65 ASN : amide:sc= -1.25 K(o=-1.2,f=-3.2!) USER MOD Single : A 71 GLN : amide:sc= -5.9! C(o=-5.9!,f=-7.8!) USER MOD Single : A 72 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 77 GLN : amide:sc= -0.156 X(o=-0.16,f=0) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.477 -41.822 -11.750 1.00 0.00 N ATOM 2 CA GLY A 1 -6.076 -41.513 -10.465 1.00 0.00 C ATOM 3 C GLY A 1 -5.084 -40.905 -9.493 1.00 0.00 C ATOM 4 O GLY A 1 -4.426 -39.913 -9.806 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.196 -42.235 -12.378 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.103 -40.951 -12.177 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.702 -42.502 -11.617 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.906 -40.822 -10.612 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.491 -42.423 -10.033 1.00 0.00 H new ATOM 8 N SER A 2 -4.977 -41.501 -8.310 1.00 0.00 N ATOM 9 CA SER A 2 -4.061 -41.009 -7.287 1.00 0.00 C ATOM 10 C SER A 2 -2.759 -41.803 -7.295 1.00 0.00 C ATOM 11 O SER A 2 -2.621 -42.798 -6.584 1.00 0.00 O ATOM 12 CB SER A 2 -4.714 -41.093 -5.906 1.00 0.00 C ATOM 13 OG SER A 2 -5.636 -40.034 -5.712 1.00 0.00 O ATOM 0 H SER A 2 -5.513 -42.325 -8.036 1.00 0.00 H new ATOM 0 HA SER A 2 -3.832 -39.967 -7.511 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.226 -42.049 -5.800 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.945 -41.056 -5.134 1.00 0.00 H new ATOM 0 HG SER A 2 -6.041 -40.111 -4.823 1.00 0.00 H new ATOM 19 N SER A 3 -1.806 -41.356 -8.107 1.00 0.00 N ATOM 20 CA SER A 3 -0.515 -42.026 -8.212 1.00 0.00 C ATOM 21 C SER A 3 0.424 -41.576 -7.097 1.00 0.00 C ATOM 22 O SER A 3 0.915 -42.391 -6.317 1.00 0.00 O ATOM 23 CB SER A 3 0.121 -41.743 -9.575 1.00 0.00 C ATOM 24 OG SER A 3 1.056 -42.750 -9.920 1.00 0.00 O ATOM 0 H SER A 3 -1.904 -40.533 -8.702 1.00 0.00 H new ATOM 0 HA SER A 3 -0.681 -43.099 -8.112 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.656 -41.687 -10.338 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.618 -40.773 -9.554 1.00 0.00 H new ATOM 0 HG SER A 3 1.447 -42.547 -10.795 1.00 0.00 H new ATOM 30 N GLY A 4 0.668 -40.271 -7.028 1.00 0.00 N ATOM 31 CA GLY A 4 1.547 -39.733 -6.006 1.00 0.00 C ATOM 32 C GLY A 4 2.188 -38.424 -6.422 1.00 0.00 C ATOM 33 O GLY A 4 2.917 -38.370 -7.412 1.00 0.00 O ATOM 0 H GLY A 4 0.273 -39.576 -7.662 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.980 -39.581 -5.087 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.327 -40.461 -5.782 1.00 0.00 H new ATOM 37 N SER A 5 1.915 -37.366 -5.665 1.00 0.00 N ATOM 38 CA SER A 5 2.467 -36.050 -5.964 1.00 0.00 C ATOM 39 C SER A 5 3.237 -35.499 -4.768 1.00 0.00 C ATOM 40 O SER A 5 2.727 -35.469 -3.648 1.00 0.00 O ATOM 41 CB SER A 5 1.348 -35.082 -6.355 1.00 0.00 C ATOM 42 OG SER A 5 0.414 -34.931 -5.301 1.00 0.00 O ATOM 0 H SER A 5 1.315 -37.395 -4.841 1.00 0.00 H new ATOM 0 HA SER A 5 3.157 -36.154 -6.801 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.774 -34.112 -6.609 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.839 -35.450 -7.246 1.00 0.00 H new ATOM 0 HG SER A 5 -0.290 -34.307 -5.575 1.00 0.00 H new ATOM 48 N SER A 6 4.469 -35.064 -5.014 1.00 0.00 N ATOM 49 CA SER A 6 5.312 -34.518 -3.958 1.00 0.00 C ATOM 50 C SER A 6 4.697 -33.249 -3.373 1.00 0.00 C ATOM 51 O SER A 6 3.754 -32.690 -3.930 1.00 0.00 O ATOM 52 CB SER A 6 6.712 -34.218 -4.497 1.00 0.00 C ATOM 53 OG SER A 6 7.487 -35.401 -4.590 1.00 0.00 O ATOM 0 H SER A 6 4.905 -35.079 -5.936 1.00 0.00 H new ATOM 0 HA SER A 6 5.388 -35.263 -3.166 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.635 -33.752 -5.479 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.211 -33.503 -3.843 1.00 0.00 H new ATOM 0 HG SER A 6 8.377 -35.183 -4.939 1.00 0.00 H new ATOM 59 N GLY A 7 5.240 -32.801 -2.246 1.00 0.00 N ATOM 60 CA GLY A 7 4.733 -31.603 -1.603 1.00 0.00 C ATOM 61 C GLY A 7 5.831 -30.607 -1.284 1.00 0.00 C ATOM 62 O GLY A 7 6.384 -30.615 -0.185 1.00 0.00 O ATOM 0 H GLY A 7 6.022 -33.246 -1.766 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.995 -31.131 -2.252 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.218 -31.879 -0.683 1.00 0.00 H new ATOM 66 N MET A 8 6.149 -29.749 -2.248 1.00 0.00 N ATOM 67 CA MET A 8 7.189 -28.744 -2.063 1.00 0.00 C ATOM 68 C MET A 8 6.578 -27.381 -1.751 1.00 0.00 C ATOM 69 O MET A 8 6.337 -26.578 -2.651 1.00 0.00 O ATOM 70 CB MET A 8 8.064 -28.649 -3.315 1.00 0.00 C ATOM 71 CG MET A 8 9.001 -29.832 -3.493 1.00 0.00 C ATOM 72 SD MET A 8 9.980 -29.722 -5.002 1.00 0.00 S ATOM 73 CE MET A 8 10.113 -31.452 -5.447 1.00 0.00 C ATOM 0 H MET A 8 5.702 -29.730 -3.164 1.00 0.00 H new ATOM 0 HA MET A 8 7.807 -29.047 -1.218 1.00 0.00 H new ATOM 0 HB2 MET A 8 7.422 -28.570 -4.192 1.00 0.00 H new ATOM 0 HB3 MET A 8 8.653 -27.733 -3.268 1.00 0.00 H new ATOM 0 HG2 MET A 8 9.670 -29.893 -2.634 1.00 0.00 H new ATOM 0 HG3 MET A 8 8.418 -30.753 -3.509 1.00 0.00 H new ATOM 0 HE1 MET A 8 10.694 -31.548 -6.364 1.00 0.00 H new ATOM 0 HE2 MET A 8 10.610 -31.997 -4.644 1.00 0.00 H new ATOM 0 HE3 MET A 8 9.117 -31.865 -5.604 1.00 0.00 H new ATOM 83 N TRP A 9 6.331 -27.129 -0.471 1.00 0.00 N ATOM 84 CA TRP A 9 5.748 -25.863 -0.040 1.00 0.00 C ATOM 85 C TRP A 9 6.774 -24.738 -0.116 1.00 0.00 C ATOM 86 O TRP A 9 7.918 -24.899 0.309 1.00 0.00 O ATOM 87 CB TRP A 9 5.210 -25.985 1.387 1.00 0.00 C ATOM 88 CG TRP A 9 4.287 -27.150 1.576 1.00 0.00 C ATOM 89 CD1 TRP A 9 4.636 -28.469 1.644 1.00 0.00 C ATOM 90 CD2 TRP A 9 2.864 -27.102 1.720 1.00 0.00 C ATOM 91 NE1 TRP A 9 3.514 -29.243 1.821 1.00 0.00 N ATOM 92 CE2 TRP A 9 2.415 -28.428 1.872 1.00 0.00 C ATOM 93 CE3 TRP A 9 1.925 -26.067 1.737 1.00 0.00 C ATOM 94 CZ2 TRP A 9 1.069 -28.744 2.038 1.00 0.00 C ATOM 95 CZ3 TRP A 9 0.589 -26.382 1.901 1.00 0.00 C ATOM 96 CH2 TRP A 9 0.171 -27.711 2.050 1.00 0.00 C ATOM 0 H TRP A 9 6.525 -27.784 0.287 1.00 0.00 H new ATOM 0 HA TRP A 9 4.924 -25.623 -0.712 1.00 0.00 H new ATOM 0 HB2 TRP A 9 6.049 -26.079 2.077 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.683 -25.067 1.649 1.00 0.00 H new ATOM 0 HD1 TRP A 9 5.645 -28.848 1.570 1.00 0.00 H new ATOM 0 HE1 TRP A 9 3.502 -30.260 1.901 1.00 0.00 H new ATOM 0 HE3 TRP A 9 2.238 -25.039 1.624 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.745 -29.768 2.153 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.145 -25.590 1.915 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -0.880 -27.924 2.177 1.00 0.00 H new ATOM 107 N SER A 10 6.357 -23.598 -0.659 1.00 0.00 N ATOM 108 CA SER A 10 7.242 -22.447 -0.793 1.00 0.00 C ATOM 109 C SER A 10 7.795 -22.026 0.565 1.00 0.00 C ATOM 110 O SER A 10 7.188 -22.288 1.604 1.00 0.00 O ATOM 111 CB SER A 10 6.497 -21.276 -1.437 1.00 0.00 C ATOM 112 OG SER A 10 7.366 -20.181 -1.664 1.00 0.00 O ATOM 0 H SER A 10 5.412 -23.447 -1.013 1.00 0.00 H new ATOM 0 HA SER A 10 8.076 -22.734 -1.433 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.057 -21.596 -2.381 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.676 -20.965 -0.792 1.00 0.00 H new ATOM 0 HG SER A 10 6.866 -19.447 -2.078 1.00 0.00 H new ATOM 118 N TRP A 11 8.951 -21.372 0.549 1.00 0.00 N ATOM 119 CA TRP A 11 9.588 -20.914 1.779 1.00 0.00 C ATOM 120 C TRP A 11 9.439 -19.406 1.940 1.00 0.00 C ATOM 121 O TRP A 11 9.707 -18.857 3.009 1.00 0.00 O ATOM 122 CB TRP A 11 11.069 -21.297 1.784 1.00 0.00 C ATOM 123 CG TRP A 11 11.678 -21.331 0.415 1.00 0.00 C ATOM 124 CD1 TRP A 11 12.133 -20.265 -0.307 1.00 0.00 C ATOM 125 CD2 TRP A 11 11.896 -22.490 -0.397 1.00 0.00 C ATOM 126 NE1 TRP A 11 12.621 -20.691 -1.519 1.00 0.00 N ATOM 127 CE2 TRP A 11 12.488 -22.052 -1.598 1.00 0.00 C ATOM 128 CE3 TRP A 11 11.652 -23.856 -0.226 1.00 0.00 C ATOM 129 CZ2 TRP A 11 12.836 -22.932 -2.620 1.00 0.00 C ATOM 130 CZ3 TRP A 11 11.998 -24.727 -1.241 1.00 0.00 C ATOM 131 CH2 TRP A 11 12.585 -24.263 -2.425 1.00 0.00 C ATOM 0 H TRP A 11 9.466 -21.147 -0.302 1.00 0.00 H new ATOM 0 HA TRP A 11 9.092 -21.400 2.619 1.00 0.00 H new ATOM 0 HB2 TRP A 11 11.619 -20.586 2.401 1.00 0.00 H new ATOM 0 HB3 TRP A 11 11.182 -22.276 2.249 1.00 0.00 H new ATOM 0 HD1 TRP A 11 12.112 -19.238 0.026 1.00 0.00 H new ATOM 0 HE1 TRP A 11 13.018 -20.091 -2.242 1.00 0.00 H new ATOM 0 HE3 TRP A 11 11.201 -24.224 0.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 13.288 -22.576 -3.534 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 11.813 -25.784 -1.119 1.00 0.00 H new ATOM 0 HH2 TRP A 11 12.845 -24.970 -3.199 1.00 0.00 H new ATOM 142 N ASP A 12 9.011 -18.740 0.873 1.00 0.00 N ATOM 143 CA ASP A 12 8.826 -17.294 0.897 1.00 0.00 C ATOM 144 C ASP A 12 10.086 -16.593 1.393 1.00 0.00 C ATOM 145 O ASP A 12 10.023 -15.713 2.252 1.00 0.00 O ATOM 146 CB ASP A 12 7.638 -16.926 1.787 1.00 0.00 C ATOM 147 CG ASP A 12 6.313 -17.039 1.059 1.00 0.00 C ATOM 148 OD1 ASP A 12 6.313 -16.977 -0.188 1.00 0.00 O ATOM 149 OD2 ASP A 12 5.275 -17.190 1.737 1.00 0.00 O ATOM 0 H ASP A 12 8.786 -19.179 -0.020 1.00 0.00 H new ATOM 0 HA ASP A 12 8.624 -16.961 -0.121 1.00 0.00 H new ATOM 0 HB2 ASP A 12 7.626 -17.578 2.660 1.00 0.00 H new ATOM 0 HB3 ASP A 12 7.763 -15.907 2.152 1.00 0.00 H new ATOM 154 N VAL A 13 11.232 -16.989 0.848 1.00 0.00 N ATOM 155 CA VAL A 13 12.508 -16.399 1.235 1.00 0.00 C ATOM 156 C VAL A 13 12.648 -14.984 0.685 1.00 0.00 C ATOM 157 O VAL A 13 13.403 -14.172 1.219 1.00 0.00 O ATOM 158 CB VAL A 13 13.693 -17.250 0.741 1.00 0.00 C ATOM 159 CG1 VAL A 13 13.791 -18.542 1.537 1.00 0.00 C ATOM 160 CG2 VAL A 13 13.557 -17.539 -0.746 1.00 0.00 C ATOM 0 H VAL A 13 11.303 -17.717 0.137 1.00 0.00 H new ATOM 0 HA VAL A 13 12.524 -16.366 2.324 1.00 0.00 H new ATOM 0 HB VAL A 13 14.613 -16.686 0.896 1.00 0.00 H new ATOM 0 HG11 VAL A 13 14.634 -19.130 1.174 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.938 -18.309 2.592 1.00 0.00 H new ATOM 0 HG13 VAL A 13 12.871 -19.114 1.417 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.403 -18.141 -1.078 1.00 0.00 H new ATOM 0 HG22 VAL A 13 12.630 -18.083 -0.928 1.00 0.00 H new ATOM 0 HG23 VAL A 13 13.541 -16.600 -1.299 1.00 0.00 H new ATOM 170 N GLU A 14 11.915 -14.695 -0.386 1.00 0.00 N ATOM 171 CA GLU A 14 11.959 -13.378 -1.008 1.00 0.00 C ATOM 172 C GLU A 14 11.313 -12.329 -0.107 1.00 0.00 C ATOM 173 O GLU A 14 10.250 -12.561 0.470 1.00 0.00 O ATOM 174 CB GLU A 14 11.252 -13.406 -2.365 1.00 0.00 C ATOM 175 CG GLU A 14 11.340 -12.093 -3.125 1.00 0.00 C ATOM 176 CD GLU A 14 10.194 -11.154 -2.802 1.00 0.00 C ATOM 177 OE1 GLU A 14 9.600 -11.296 -1.713 1.00 0.00 O ATOM 178 OE2 GLU A 14 9.890 -10.278 -3.638 1.00 0.00 O ATOM 0 H GLU A 14 11.284 -15.355 -0.840 1.00 0.00 H new ATOM 0 HA GLU A 14 13.005 -13.110 -1.157 1.00 0.00 H new ATOM 0 HB2 GLU A 14 11.686 -14.199 -2.975 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.203 -13.659 -2.213 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.284 -11.603 -2.888 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.347 -12.297 -4.196 1.00 0.00 H new ATOM 185 N CYS A 15 11.962 -11.176 0.008 1.00 0.00 N ATOM 186 CA CYS A 15 11.452 -10.091 0.839 1.00 0.00 C ATOM 187 C CYS A 15 11.517 -8.760 0.097 1.00 0.00 C ATOM 188 O CYS A 15 12.540 -8.076 0.116 1.00 0.00 O ATOM 189 CB CYS A 15 12.249 -10.001 2.142 1.00 0.00 C ATOM 190 SG CYS A 15 12.035 -11.424 3.237 1.00 0.00 S ATOM 0 H CYS A 15 12.842 -10.968 -0.464 1.00 0.00 H new ATOM 0 HA CYS A 15 10.409 -10.305 1.073 1.00 0.00 H new ATOM 0 HB2 CYS A 15 13.307 -9.897 1.902 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.953 -9.098 2.675 1.00 0.00 H new ATOM 0 HG CYS A 15 12.749 -11.257 4.310 1.00 0.00 H new ATOM 196 N ASP A 16 10.419 -8.401 -0.559 1.00 0.00 N ATOM 197 CA ASP A 16 10.351 -7.152 -1.309 1.00 0.00 C ATOM 198 C ASP A 16 9.046 -6.415 -1.020 1.00 0.00 C ATOM 199 O ASP A 16 8.418 -5.865 -1.925 1.00 0.00 O ATOM 200 CB ASP A 16 10.476 -7.425 -2.808 1.00 0.00 C ATOM 201 CG ASP A 16 11.100 -6.265 -3.559 1.00 0.00 C ATOM 202 OD1 ASP A 16 11.873 -5.506 -2.939 1.00 0.00 O ATOM 203 OD2 ASP A 16 10.814 -6.116 -4.765 1.00 0.00 O ATOM 0 H ASP A 16 9.564 -8.957 -0.587 1.00 0.00 H new ATOM 0 HA ASP A 16 11.181 -6.521 -0.992 1.00 0.00 H new ATOM 0 HB2 ASP A 16 11.079 -8.320 -2.962 1.00 0.00 H new ATOM 0 HB3 ASP A 16 9.488 -7.631 -3.220 1.00 0.00 H new ATOM 208 N THR A 17 8.643 -6.410 0.246 1.00 0.00 N ATOM 209 CA THR A 17 7.413 -5.743 0.654 1.00 0.00 C ATOM 210 C THR A 17 7.648 -4.258 0.903 1.00 0.00 C ATOM 211 O THR A 17 8.575 -3.877 1.619 1.00 0.00 O ATOM 212 CB THR A 17 6.825 -6.379 1.928 1.00 0.00 C ATOM 213 OG1 THR A 17 6.329 -7.690 1.638 1.00 0.00 O ATOM 214 CG2 THR A 17 5.704 -5.520 2.494 1.00 0.00 C ATOM 0 H THR A 17 9.151 -6.861 1.007 1.00 0.00 H new ATOM 0 HA THR A 17 6.703 -5.863 -0.164 1.00 0.00 H new ATOM 0 HB THR A 17 7.619 -6.449 2.672 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.959 -8.087 2.454 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.304 -5.989 3.393 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.092 -4.532 2.742 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.911 -5.422 1.753 1.00 0.00 H new ATOM 222 N CYS A 18 6.804 -3.422 0.308 1.00 0.00 N ATOM 223 CA CYS A 18 6.920 -1.977 0.464 1.00 0.00 C ATOM 224 C CYS A 18 7.075 -1.600 1.935 1.00 0.00 C ATOM 225 O CYS A 18 6.133 -1.715 2.718 1.00 0.00 O ATOM 226 CB CYS A 18 5.693 -1.279 -0.125 1.00 0.00 C ATOM 227 SG CYS A 18 5.717 0.535 0.042 1.00 0.00 S ATOM 0 H CYS A 18 6.031 -3.721 -0.287 1.00 0.00 H new ATOM 0 HA CYS A 18 7.810 -1.649 -0.074 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.615 -1.535 -1.182 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.799 -1.666 0.363 1.00 0.00 H new ATOM 232 N ALA A 19 8.271 -1.150 2.302 1.00 0.00 N ATOM 233 CA ALA A 19 8.549 -0.754 3.677 1.00 0.00 C ATOM 234 C ALA A 19 7.844 0.552 4.025 1.00 0.00 C ATOM 235 O ALA A 19 7.527 0.806 5.188 1.00 0.00 O ATOM 236 CB ALA A 19 10.049 -0.622 3.894 1.00 0.00 C ATOM 0 H ALA A 19 9.062 -1.051 1.666 1.00 0.00 H new ATOM 0 HA ALA A 19 8.164 -1.530 4.338 1.00 0.00 H new ATOM 0 HB1 ALA A 19 10.243 -0.326 4.925 1.00 0.00 H new ATOM 0 HB2 ALA A 19 10.531 -1.579 3.695 1.00 0.00 H new ATOM 0 HB3 ALA A 19 10.449 0.134 3.218 1.00 0.00 H new ATOM 242 N ILE A 20 7.603 1.377 3.012 1.00 0.00 N ATOM 243 CA ILE A 20 6.936 2.658 3.212 1.00 0.00 C ATOM 244 C ILE A 20 5.608 2.477 3.941 1.00 0.00 C ATOM 245 O ILE A 20 5.303 3.205 4.887 1.00 0.00 O ATOM 246 CB ILE A 20 6.681 3.375 1.874 1.00 0.00 C ATOM 247 CG1 ILE A 20 7.988 3.526 1.094 1.00 0.00 C ATOM 248 CG2 ILE A 20 6.041 4.734 2.115 1.00 0.00 C ATOM 249 CD1 ILE A 20 7.787 3.708 -0.394 1.00 0.00 C ATOM 0 H ILE A 20 7.860 1.182 2.044 1.00 0.00 H new ATOM 0 HA ILE A 20 7.602 3.270 3.820 1.00 0.00 H new ATOM 0 HB ILE A 20 5.994 2.772 1.281 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.538 4.382 1.485 1.00 0.00 H new ATOM 0 HG13 ILE A 20 8.607 2.645 1.264 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.867 5.229 1.159 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.091 4.602 2.634 1.00 0.00 H new ATOM 0 HG23 ILE A 20 6.706 5.346 2.725 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.756 3.809 -0.882 1.00 0.00 H new ATOM 0 HD12 ILE A 20 7.265 2.841 -0.799 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.195 4.605 -0.574 1.00 0.00 H new ATOM 261 N CYS A 21 4.823 1.503 3.495 1.00 0.00 N ATOM 262 CA CYS A 21 3.528 1.224 4.105 1.00 0.00 C ATOM 263 C CYS A 21 3.485 -0.194 4.666 1.00 0.00 C ATOM 264 O CYS A 21 2.525 -0.579 5.334 1.00 0.00 O ATOM 265 CB CYS A 21 2.407 1.414 3.081 1.00 0.00 C ATOM 266 SG CYS A 21 2.438 0.210 1.714 1.00 0.00 S ATOM 0 H CYS A 21 5.061 0.893 2.713 1.00 0.00 H new ATOM 0 HA CYS A 21 3.383 1.925 4.927 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.447 1.343 3.592 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.474 2.420 2.667 1.00 0.00 H new ATOM 271 N ARG A 22 4.531 -0.966 4.391 1.00 0.00 N ATOM 272 CA ARG A 22 4.612 -2.341 4.867 1.00 0.00 C ATOM 273 C ARG A 22 3.510 -3.197 4.249 1.00 0.00 C ATOM 274 O ARG A 22 2.900 -4.025 4.925 1.00 0.00 O ATOM 275 CB ARG A 22 4.509 -2.382 6.393 1.00 0.00 C ATOM 276 CG ARG A 22 5.579 -1.565 7.097 1.00 0.00 C ATOM 277 CD ARG A 22 6.942 -2.235 7.006 1.00 0.00 C ATOM 278 NE ARG A 22 7.943 -1.551 7.819 1.00 0.00 N ATOM 279 CZ ARG A 22 9.042 -2.139 8.281 1.00 0.00 C ATOM 280 NH1 ARG A 22 9.278 -3.415 8.010 1.00 0.00 N ATOM 281 NH2 ARG A 22 9.906 -1.450 9.014 1.00 0.00 N ATOM 0 H ARG A 22 5.334 -0.662 3.841 1.00 0.00 H new ATOM 0 HA ARG A 22 5.577 -2.747 4.564 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.527 -2.015 6.693 1.00 0.00 H new ATOM 0 HB3 ARG A 22 4.577 -3.418 6.726 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.631 -0.571 6.653 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.307 -1.432 8.144 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.858 -3.272 7.331 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.269 -2.252 5.966 1.00 0.00 H new ATOM 0 HE ARG A 22 7.791 -0.568 8.045 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.616 -3.948 7.446 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.122 -3.864 8.365 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.728 -0.468 9.224 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.749 -1.902 9.368 1.00 0.00 H new ATOM 295 N VAL A 23 3.259 -2.989 2.960 1.00 0.00 N ATOM 296 CA VAL A 23 2.231 -3.741 2.250 1.00 0.00 C ATOM 297 C VAL A 23 2.805 -4.427 1.016 1.00 0.00 C ATOM 298 O VAL A 23 3.727 -3.914 0.382 1.00 0.00 O ATOM 299 CB VAL A 23 1.065 -2.830 1.822 1.00 0.00 C ATOM 300 CG1 VAL A 23 -0.034 -3.646 1.158 1.00 0.00 C ATOM 301 CG2 VAL A 23 0.522 -2.062 3.017 1.00 0.00 C ATOM 0 H VAL A 23 3.754 -2.306 2.386 1.00 0.00 H new ATOM 0 HA VAL A 23 1.858 -4.497 2.941 1.00 0.00 H new ATOM 0 HB VAL A 23 1.439 -2.109 1.095 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.849 -2.986 0.862 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.366 -4.146 0.276 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.408 -4.392 1.859 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.301 -1.424 2.696 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.164 -2.765 3.769 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.314 -1.446 3.444 1.00 0.00 H new ATOM 311 N GLN A 24 2.254 -5.589 0.682 1.00 0.00 N ATOM 312 CA GLN A 24 2.712 -6.346 -0.477 1.00 0.00 C ATOM 313 C GLN A 24 2.872 -5.438 -1.692 1.00 0.00 C ATOM 314 O GLN A 24 1.889 -5.055 -2.327 1.00 0.00 O ATOM 315 CB GLN A 24 1.732 -7.476 -0.795 1.00 0.00 C ATOM 316 CG GLN A 24 2.042 -8.774 -0.068 1.00 0.00 C ATOM 317 CD GLN A 24 3.068 -9.621 -0.796 1.00 0.00 C ATOM 318 OE1 GLN A 24 2.719 -10.462 -1.625 1.00 0.00 O ATOM 319 NE2 GLN A 24 4.341 -9.402 -0.491 1.00 0.00 N ATOM 0 H GLN A 24 1.490 -6.027 1.197 1.00 0.00 H new ATOM 0 HA GLN A 24 3.685 -6.776 -0.237 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.724 -7.155 -0.534 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.740 -7.660 -1.869 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.409 -8.547 0.933 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.123 -9.347 0.052 1.00 0.00 H new ATOM 0 HE21 GLN A 24 4.585 -8.695 0.202 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.075 -9.941 -0.950 1.00 0.00 H new ATOM 328 N VAL A 25 4.117 -5.097 -2.010 1.00 0.00 N ATOM 329 CA VAL A 25 4.405 -4.235 -3.150 1.00 0.00 C ATOM 330 C VAL A 25 3.537 -4.599 -4.349 1.00 0.00 C ATOM 331 O VAL A 25 2.930 -3.731 -4.976 1.00 0.00 O ATOM 332 CB VAL A 25 5.888 -4.321 -3.558 1.00 0.00 C ATOM 333 CG1 VAL A 25 6.293 -5.768 -3.795 1.00 0.00 C ATOM 334 CG2 VAL A 25 6.150 -3.475 -4.795 1.00 0.00 C ATOM 0 H VAL A 25 4.942 -5.404 -1.494 1.00 0.00 H new ATOM 0 HA VAL A 25 4.180 -3.215 -2.840 1.00 0.00 H new ATOM 0 HB VAL A 25 6.495 -3.928 -2.743 1.00 0.00 H new ATOM 0 HG11 VAL A 25 7.344 -5.809 -4.082 1.00 0.00 H new ATOM 0 HG12 VAL A 25 6.144 -6.342 -2.880 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.682 -6.191 -4.592 1.00 0.00 H new ATOM 0 HG21 VAL A 25 7.202 -3.547 -5.069 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.535 -3.835 -5.619 1.00 0.00 H new ATOM 0 HG23 VAL A 25 5.901 -2.435 -4.584 1.00 0.00 H new ATOM 344 N MET A 26 3.483 -5.890 -4.662 1.00 0.00 N ATOM 345 CA MET A 26 2.687 -6.370 -5.786 1.00 0.00 C ATOM 346 C MET A 26 1.222 -5.978 -5.622 1.00 0.00 C ATOM 347 O MET A 26 0.529 -5.706 -6.602 1.00 0.00 O ATOM 348 CB MET A 26 2.810 -7.890 -5.912 1.00 0.00 C ATOM 349 CG MET A 26 4.247 -8.383 -5.940 1.00 0.00 C ATOM 350 SD MET A 26 5.149 -7.814 -7.394 1.00 0.00 S ATOM 351 CE MET A 26 4.573 -8.978 -8.627 1.00 0.00 C ATOM 0 H MET A 26 3.980 -6.621 -4.154 1.00 0.00 H new ATOM 0 HA MET A 26 3.069 -5.905 -6.695 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.290 -8.359 -5.077 1.00 0.00 H new ATOM 0 HB3 MET A 26 2.306 -8.213 -6.823 1.00 0.00 H new ATOM 0 HG2 MET A 26 4.762 -8.042 -5.042 1.00 0.00 H new ATOM 0 HG3 MET A 26 4.254 -9.473 -5.917 1.00 0.00 H new ATOM 0 HE1 MET A 26 5.043 -8.756 -9.585 1.00 0.00 H new ATOM 0 HE2 MET A 26 4.834 -9.991 -8.321 1.00 0.00 H new ATOM 0 HE3 MET A 26 3.491 -8.897 -8.726 1.00 0.00 H new ATOM 361 N ASP A 27 0.757 -5.953 -4.377 1.00 0.00 N ATOM 362 CA ASP A 27 -0.625 -5.593 -4.085 1.00 0.00 C ATOM 363 C ASP A 27 -0.741 -4.111 -3.745 1.00 0.00 C ATOM 364 O ASP A 27 0.264 -3.415 -3.607 1.00 0.00 O ATOM 365 CB ASP A 27 -1.161 -6.438 -2.928 1.00 0.00 C ATOM 366 CG ASP A 27 -1.345 -7.894 -3.311 1.00 0.00 C ATOM 367 OD1 ASP A 27 -1.534 -8.171 -4.513 1.00 0.00 O ATOM 368 OD2 ASP A 27 -1.300 -8.755 -2.407 1.00 0.00 O ATOM 0 H ASP A 27 1.317 -6.178 -3.555 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.221 -5.790 -4.976 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.474 -6.371 -2.084 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.115 -6.029 -2.595 1.00 0.00 H new ATOM 373 N ALA A 28 -1.975 -3.634 -3.611 1.00 0.00 N ATOM 374 CA ALA A 28 -2.222 -2.235 -3.286 1.00 0.00 C ATOM 375 C ALA A 28 -1.911 -1.949 -1.821 1.00 0.00 C ATOM 376 O ALA A 28 -1.925 -2.852 -0.984 1.00 0.00 O ATOM 377 CB ALA A 28 -3.664 -1.867 -3.603 1.00 0.00 C ATOM 0 H ALA A 28 -2.819 -4.196 -3.723 1.00 0.00 H new ATOM 0 HA ALA A 28 -1.559 -1.623 -3.897 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -3.835 -0.819 -3.355 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -3.855 -2.025 -4.664 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.337 -2.493 -3.016 1.00 0.00 H new ATOM 383 N CYS A 29 -1.629 -0.686 -1.517 1.00 0.00 N ATOM 384 CA CYS A 29 -1.312 -0.280 -0.153 1.00 0.00 C ATOM 385 C CYS A 29 -2.584 -0.102 0.670 1.00 0.00 C ATOM 386 O CYS A 29 -3.695 -0.211 0.149 1.00 0.00 O ATOM 387 CB CYS A 29 -0.509 1.023 -0.160 1.00 0.00 C ATOM 388 SG CYS A 29 -1.386 2.432 -0.911 1.00 0.00 S ATOM 0 H CYS A 29 -1.614 0.074 -2.197 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.711 -1.066 0.304 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.243 1.279 0.866 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.424 0.860 -0.700 1.00 0.00 H new ATOM 393 N LEU A 30 -2.415 0.174 1.959 1.00 0.00 N ATOM 394 CA LEU A 30 -3.549 0.368 2.856 1.00 0.00 C ATOM 395 C LEU A 30 -4.302 1.649 2.512 1.00 0.00 C ATOM 396 O LEU A 30 -5.427 1.860 2.965 1.00 0.00 O ATOM 397 CB LEU A 30 -3.073 0.417 4.309 1.00 0.00 C ATOM 398 CG LEU A 30 -2.888 -0.934 5.001 1.00 0.00 C ATOM 399 CD1 LEU A 30 -2.245 -0.750 6.367 1.00 0.00 C ATOM 400 CD2 LEU A 30 -4.222 -1.654 5.130 1.00 0.00 C ATOM 0 H LEU A 30 -1.503 0.268 2.406 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.228 -0.476 2.731 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.124 0.952 4.341 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.789 1.003 4.885 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.225 -1.546 4.390 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.121 -1.722 6.845 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.270 -0.277 6.250 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.882 -0.120 6.987 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.071 -2.614 5.625 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.908 -1.046 5.719 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.644 -1.819 4.139 1.00 0.00 H new ATOM 412 N ARG A 31 -3.675 2.500 1.706 1.00 0.00 N ATOM 413 CA ARG A 31 -4.287 3.759 1.300 1.00 0.00 C ATOM 414 C ARG A 31 -5.093 3.584 0.017 1.00 0.00 C ATOM 415 O ARG A 31 -6.080 4.285 -0.209 1.00 0.00 O ATOM 416 CB ARG A 31 -3.213 4.830 1.098 1.00 0.00 C ATOM 417 CG ARG A 31 -2.380 5.101 2.340 1.00 0.00 C ATOM 418 CD ARG A 31 -3.243 5.587 3.494 1.00 0.00 C ATOM 419 NE ARG A 31 -2.448 6.213 4.547 1.00 0.00 N ATOM 420 CZ ARG A 31 -2.959 6.653 5.691 1.00 0.00 C ATOM 421 NH1 ARG A 31 -4.258 6.537 5.928 1.00 0.00 N ATOM 422 NH2 ARG A 31 -2.170 7.212 6.600 1.00 0.00 N ATOM 0 H ARG A 31 -2.744 2.340 1.322 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.964 4.077 2.093 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.552 4.521 0.288 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.692 5.757 0.783 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.856 4.191 2.634 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.619 5.848 2.113 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.977 6.301 3.122 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.798 4.746 3.910 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.445 6.318 4.395 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.867 6.109 5.231 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.648 6.876 6.807 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.170 7.304 6.420 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.563 7.550 7.478 1.00 0.00 H new ATOM 436 N CYS A 32 -4.667 2.643 -0.819 1.00 0.00 N ATOM 437 CA CYS A 32 -5.348 2.375 -2.080 1.00 0.00 C ATOM 438 C CYS A 32 -6.376 1.259 -1.916 1.00 0.00 C ATOM 439 O CYS A 32 -7.397 1.238 -2.603 1.00 0.00 O ATOM 440 CB CYS A 32 -4.334 1.995 -3.161 1.00 0.00 C ATOM 441 SG CYS A 32 -3.313 3.386 -3.745 1.00 0.00 S ATOM 0 H CYS A 32 -3.853 2.053 -0.646 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.869 3.283 -2.383 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.679 1.216 -2.772 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.867 1.568 -4.010 1.00 0.00 H new ATOM 446 N GLN A 33 -6.098 0.335 -1.002 1.00 0.00 N ATOM 447 CA GLN A 33 -6.998 -0.784 -0.749 1.00 0.00 C ATOM 448 C GLN A 33 -8.298 -0.303 -0.113 1.00 0.00 C ATOM 449 O GLN A 33 -9.368 -0.853 -0.373 1.00 0.00 O ATOM 450 CB GLN A 33 -6.323 -1.814 0.158 1.00 0.00 C ATOM 451 CG GLN A 33 -5.306 -2.685 -0.562 1.00 0.00 C ATOM 452 CD GLN A 33 -5.193 -4.071 0.041 1.00 0.00 C ATOM 453 OE1 GLN A 33 -6.143 -4.854 0.007 1.00 0.00 O ATOM 454 NE2 GLN A 33 -4.029 -4.382 0.598 1.00 0.00 N ATOM 0 H GLN A 33 -5.257 0.339 -0.425 1.00 0.00 H new ATOM 0 HA GLN A 33 -7.234 -1.252 -1.705 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -5.828 -1.294 0.978 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -7.088 -2.453 0.600 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.586 -2.772 -1.612 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.331 -2.199 -0.531 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.269 -3.702 0.604 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -3.895 -5.301 1.020 1.00 0.00 H new ATOM 463 N ALA A 34 -8.197 0.726 0.723 1.00 0.00 N ATOM 464 CA ALA A 34 -9.365 1.281 1.395 1.00 0.00 C ATOM 465 C ALA A 34 -10.053 2.328 0.525 1.00 0.00 C ATOM 466 O ALA A 34 -11.278 2.446 0.533 1.00 0.00 O ATOM 467 CB ALA A 34 -8.966 1.884 2.734 1.00 0.00 C ATOM 0 H ALA A 34 -7.318 1.191 0.951 1.00 0.00 H new ATOM 0 HA ALA A 34 -10.072 0.470 1.570 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -9.848 2.295 3.225 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -8.526 1.111 3.365 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -8.237 2.678 2.573 1.00 0.00 H new ATOM 473 N GLU A 35 -9.257 3.085 -0.223 1.00 0.00 N ATOM 474 CA GLU A 35 -9.791 4.123 -1.097 1.00 0.00 C ATOM 475 C GLU A 35 -10.206 3.540 -2.444 1.00 0.00 C ATOM 476 O GLU A 35 -10.751 4.241 -3.295 1.00 0.00 O ATOM 477 CB GLU A 35 -8.754 5.229 -1.305 1.00 0.00 C ATOM 478 CG GLU A 35 -8.338 5.924 -0.020 1.00 0.00 C ATOM 479 CD GLU A 35 -7.124 6.814 -0.204 1.00 0.00 C ATOM 480 OE1 GLU A 35 -6.951 7.358 -1.314 1.00 0.00 O ATOM 481 OE2 GLU A 35 -6.348 6.966 0.762 1.00 0.00 O ATOM 0 H GLU A 35 -8.241 2.999 -0.241 1.00 0.00 H new ATOM 0 HA GLU A 35 -10.673 4.547 -0.617 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.870 4.802 -1.779 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.159 5.970 -1.994 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -9.170 6.523 0.350 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -8.122 5.174 0.741 1.00 0.00 H new ATOM 488 N ASN A 36 -9.943 2.250 -2.630 1.00 0.00 N ATOM 489 CA ASN A 36 -10.288 1.571 -3.874 1.00 0.00 C ATOM 490 C ASN A 36 -9.536 2.181 -5.053 1.00 0.00 C ATOM 491 O ASN A 36 -10.093 2.351 -6.138 1.00 0.00 O ATOM 492 CB ASN A 36 -11.796 1.649 -4.121 1.00 0.00 C ATOM 493 CG ASN A 36 -12.594 0.917 -3.059 1.00 0.00 C ATOM 494 OD1 ASN A 36 -12.500 1.385 -1.820 1.00 0.00 O flip ATOM 495 ND2 ASN A 36 -13.287 -0.059 -3.350 1.00 0.00 N flip ATOM 0 H ASN A 36 -9.492 1.654 -1.935 1.00 0.00 H new ATOM 0 HA ASN A 36 -9.996 0.525 -3.781 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -12.104 2.694 -4.147 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -12.024 1.225 -5.099 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -13.330 -0.384 -4.316 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -13.818 -0.542 -2.625 1.00 0.00 H new ATOM 502 N LYS A 37 -8.267 2.509 -4.833 1.00 0.00 N ATOM 503 CA LYS A 37 -7.437 3.098 -5.877 1.00 0.00 C ATOM 504 C LYS A 37 -6.387 2.104 -6.363 1.00 0.00 C ATOM 505 O LYS A 37 -5.371 2.493 -6.938 1.00 0.00 O ATOM 506 CB LYS A 37 -6.753 4.365 -5.358 1.00 0.00 C ATOM 507 CG LYS A 37 -7.719 5.384 -4.778 1.00 0.00 C ATOM 508 CD LYS A 37 -7.157 6.794 -4.861 1.00 0.00 C ATOM 509 CE LYS A 37 -8.241 7.839 -4.644 1.00 0.00 C ATOM 510 NZ LYS A 37 -7.687 9.221 -4.646 1.00 0.00 N ATOM 0 H LYS A 37 -7.791 2.377 -3.941 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.082 3.358 -6.716 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.027 4.089 -4.593 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.197 4.827 -6.173 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.666 5.336 -5.316 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.930 5.136 -3.738 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.374 6.919 -4.113 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.694 6.946 -5.836 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.994 7.749 -5.426 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.743 7.650 -3.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.457 9.904 -4.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.986 9.315 -3.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.230 9.411 -5.561 1.00 0.00 H new ATOM 524 N GLN A 38 -6.642 0.820 -6.130 1.00 0.00 N ATOM 525 CA GLN A 38 -5.718 -0.229 -6.546 1.00 0.00 C ATOM 526 C GLN A 38 -5.352 -0.078 -8.019 1.00 0.00 C ATOM 527 O GLN A 38 -4.175 -0.075 -8.378 1.00 0.00 O ATOM 528 CB GLN A 38 -6.334 -1.607 -6.300 1.00 0.00 C ATOM 529 CG GLN A 38 -6.815 -1.812 -4.872 1.00 0.00 C ATOM 530 CD GLN A 38 -8.002 -2.751 -4.785 1.00 0.00 C ATOM 531 OE1 GLN A 38 -8.025 -3.803 -5.425 1.00 0.00 O ATOM 532 NE2 GLN A 38 -8.997 -2.375 -3.991 1.00 0.00 N ATOM 0 H GLN A 38 -7.479 0.482 -5.656 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.809 -0.134 -5.953 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -7.173 -1.747 -6.981 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.597 -2.373 -6.540 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -5.997 -2.210 -4.271 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.087 -0.848 -4.442 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -8.936 -1.495 -3.479 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -9.822 -2.966 -3.893 1.00 0.00 H new ATOM 541 N GLU A 39 -6.368 0.046 -8.867 1.00 0.00 N ATOM 542 CA GLU A 39 -6.151 0.195 -10.302 1.00 0.00 C ATOM 543 C GLU A 39 -4.951 1.096 -10.579 1.00 0.00 C ATOM 544 O GLU A 39 -4.229 0.902 -11.557 1.00 0.00 O ATOM 545 CB GLU A 39 -7.401 0.770 -10.972 1.00 0.00 C ATOM 546 CG GLU A 39 -7.254 0.960 -12.472 1.00 0.00 C ATOM 547 CD GLU A 39 -8.590 1.078 -13.179 1.00 0.00 C ATOM 548 OE1 GLU A 39 -9.255 0.039 -13.369 1.00 0.00 O ATOM 549 OE2 GLU A 39 -8.971 2.211 -13.542 1.00 0.00 O ATOM 0 H GLU A 39 -7.349 0.046 -8.586 1.00 0.00 H new ATOM 0 HA GLU A 39 -5.946 -0.792 -10.718 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -8.244 0.107 -10.779 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.639 1.730 -10.514 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -6.665 1.857 -12.665 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -6.700 0.119 -12.888 1.00 0.00 H new ATOM 556 N ASP A 40 -4.747 2.082 -9.713 1.00 0.00 N ATOM 557 CA ASP A 40 -3.635 3.014 -9.864 1.00 0.00 C ATOM 558 C ASP A 40 -2.400 2.511 -9.123 1.00 0.00 C ATOM 559 O ASP A 40 -1.271 2.707 -9.572 1.00 0.00 O ATOM 560 CB ASP A 40 -4.028 4.398 -9.346 1.00 0.00 C ATOM 561 CG ASP A 40 -5.045 5.083 -10.237 1.00 0.00 C ATOM 562 OD1 ASP A 40 -4.897 5.005 -11.475 1.00 0.00 O ATOM 563 OD2 ASP A 40 -5.989 5.698 -9.698 1.00 0.00 O ATOM 0 H ASP A 40 -5.337 2.257 -8.899 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.395 3.087 -10.925 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.436 4.304 -8.340 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.137 5.021 -9.271 1.00 0.00 H new ATOM 568 N CYS A 41 -2.623 1.863 -7.984 1.00 0.00 N ATOM 569 CA CYS A 41 -1.530 1.334 -7.179 1.00 0.00 C ATOM 570 C CYS A 41 -0.754 0.268 -7.948 1.00 0.00 C ATOM 571 O CYS A 41 -1.067 -0.920 -7.871 1.00 0.00 O ATOM 572 CB CYS A 41 -2.069 0.745 -5.873 1.00 0.00 C ATOM 573 SG CYS A 41 -0.897 0.828 -4.480 1.00 0.00 S ATOM 0 H CYS A 41 -3.552 1.692 -7.598 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.852 2.156 -6.947 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.982 1.274 -5.598 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.343 -0.296 -6.042 1.00 0.00 H new ATOM 578 N VAL A 42 0.260 0.702 -8.689 1.00 0.00 N ATOM 579 CA VAL A 42 1.082 -0.214 -9.472 1.00 0.00 C ATOM 580 C VAL A 42 2.424 -0.465 -8.792 1.00 0.00 C ATOM 581 O VAL A 42 2.707 0.089 -7.730 1.00 0.00 O ATOM 582 CB VAL A 42 1.332 0.330 -10.891 1.00 0.00 C ATOM 583 CG1 VAL A 42 0.017 0.500 -11.637 1.00 0.00 C ATOM 584 CG2 VAL A 42 2.094 1.645 -10.832 1.00 0.00 C ATOM 0 H VAL A 42 0.532 1.682 -8.764 1.00 0.00 H new ATOM 0 HA VAL A 42 0.532 -1.152 -9.542 1.00 0.00 H new ATOM 0 HB VAL A 42 1.941 -0.392 -11.435 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.213 0.885 -12.638 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.486 -0.464 -11.712 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.620 1.201 -11.097 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.261 2.014 -11.844 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.514 2.377 -10.270 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.054 1.488 -10.340 1.00 0.00 H new ATOM 594 N VAL A 43 3.247 -1.304 -9.413 1.00 0.00 N ATOM 595 CA VAL A 43 4.560 -1.629 -8.869 1.00 0.00 C ATOM 596 C VAL A 43 5.665 -0.912 -9.637 1.00 0.00 C ATOM 597 O VAL A 43 5.799 -1.075 -10.850 1.00 0.00 O ATOM 598 CB VAL A 43 4.825 -3.146 -8.907 1.00 0.00 C ATOM 599 CG1 VAL A 43 6.240 -3.453 -8.444 1.00 0.00 C ATOM 600 CG2 VAL A 43 3.804 -3.885 -8.056 1.00 0.00 C ATOM 0 H VAL A 43 3.028 -1.771 -10.293 1.00 0.00 H new ATOM 0 HA VAL A 43 4.564 -1.294 -7.832 1.00 0.00 H new ATOM 0 HB VAL A 43 4.724 -3.490 -9.936 1.00 0.00 H new ATOM 0 HG11 VAL A 43 6.408 -4.529 -8.478 1.00 0.00 H new ATOM 0 HG12 VAL A 43 6.954 -2.953 -9.099 1.00 0.00 H new ATOM 0 HG13 VAL A 43 6.374 -3.097 -7.423 1.00 0.00 H new ATOM 0 HG21 VAL A 43 4.005 -4.956 -8.094 1.00 0.00 H new ATOM 0 HG22 VAL A 43 3.872 -3.539 -7.025 1.00 0.00 H new ATOM 0 HG23 VAL A 43 2.802 -3.691 -8.439 1.00 0.00 H new ATOM 610 N VAL A 44 6.456 -0.118 -8.923 1.00 0.00 N ATOM 611 CA VAL A 44 7.551 0.623 -9.537 1.00 0.00 C ATOM 612 C VAL A 44 8.903 0.080 -9.086 1.00 0.00 C ATOM 613 O VAL A 44 9.281 0.215 -7.923 1.00 0.00 O ATOM 614 CB VAL A 44 7.474 2.124 -9.196 1.00 0.00 C ATOM 615 CG1 VAL A 44 7.423 2.327 -7.689 1.00 0.00 C ATOM 616 CG2 VAL A 44 8.653 2.869 -9.803 1.00 0.00 C ATOM 0 H VAL A 44 6.359 0.029 -7.918 1.00 0.00 H new ATOM 0 HA VAL A 44 7.453 0.497 -10.615 1.00 0.00 H new ATOM 0 HB VAL A 44 6.558 2.530 -9.624 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.369 3.393 -7.467 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.543 1.827 -7.284 1.00 0.00 H new ATOM 0 HG13 VAL A 44 8.320 1.907 -7.235 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.583 3.927 -9.552 1.00 0.00 H new ATOM 0 HG22 VAL A 44 9.583 2.463 -9.406 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.639 2.751 -10.887 1.00 0.00 H new ATOM 626 N TRP A 45 9.626 -0.534 -10.016 1.00 0.00 N ATOM 627 CA TRP A 45 10.937 -1.098 -9.714 1.00 0.00 C ATOM 628 C TRP A 45 12.009 -0.015 -9.717 1.00 0.00 C ATOM 629 O TRP A 45 11.974 0.904 -10.534 1.00 0.00 O ATOM 630 CB TRP A 45 11.292 -2.187 -10.728 1.00 0.00 C ATOM 631 CG TRP A 45 10.355 -3.357 -10.696 1.00 0.00 C ATOM 632 CD1 TRP A 45 10.542 -4.537 -10.034 1.00 0.00 C ATOM 633 CD2 TRP A 45 9.088 -3.460 -11.354 1.00 0.00 C ATOM 634 NE1 TRP A 45 9.467 -5.367 -10.242 1.00 0.00 N ATOM 635 CE2 TRP A 45 8.561 -4.729 -11.047 1.00 0.00 C ATOM 636 CE3 TRP A 45 8.347 -2.602 -12.171 1.00 0.00 C ATOM 637 CZ2 TRP A 45 7.328 -5.160 -11.531 1.00 0.00 C ATOM 638 CZ3 TRP A 45 7.124 -3.031 -12.650 1.00 0.00 C ATOM 639 CH2 TRP A 45 6.624 -4.299 -12.329 1.00 0.00 C ATOM 0 H TRP A 45 9.327 -0.654 -10.984 1.00 0.00 H new ATOM 0 HA TRP A 45 10.895 -1.538 -8.718 1.00 0.00 H new ATOM 0 HB2 TRP A 45 11.289 -1.756 -11.729 1.00 0.00 H new ATOM 0 HB3 TRP A 45 12.306 -2.537 -10.534 1.00 0.00 H new ATOM 0 HD1 TRP A 45 11.407 -4.781 -9.435 1.00 0.00 H new ATOM 0 HE1 TRP A 45 9.361 -6.306 -9.859 1.00 0.00 H new ATOM 0 HE3 TRP A 45 8.723 -1.622 -12.423 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 6.941 -6.138 -11.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 6.543 -2.377 -13.283 1.00 0.00 H new ATOM 0 HH2 TRP A 45 5.664 -4.604 -12.719 1.00 0.00 H new ATOM 650 N GLY A 46 12.963 -0.129 -8.798 1.00 0.00 N ATOM 651 CA GLY A 46 14.032 0.848 -8.712 1.00 0.00 C ATOM 652 C GLY A 46 15.355 0.305 -9.216 1.00 0.00 C ATOM 653 O GLY A 46 15.556 -0.907 -9.267 1.00 0.00 O ATOM 0 H GLY A 46 13.014 -0.881 -8.111 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.761 1.731 -9.291 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.145 1.168 -7.676 1.00 0.00 H new ATOM 657 N GLU A 47 16.259 1.206 -9.589 1.00 0.00 N ATOM 658 CA GLU A 47 17.569 0.809 -10.093 1.00 0.00 C ATOM 659 C GLU A 47 18.275 -0.115 -9.104 1.00 0.00 C ATOM 660 O GLU A 47 19.095 -0.947 -9.492 1.00 0.00 O ATOM 661 CB GLU A 47 18.432 2.044 -10.360 1.00 0.00 C ATOM 662 CG GLU A 47 18.307 2.579 -11.777 1.00 0.00 C ATOM 663 CD GLU A 47 19.573 3.262 -12.257 1.00 0.00 C ATOM 664 OE1 GLU A 47 19.835 4.402 -11.819 1.00 0.00 O ATOM 665 OE2 GLU A 47 20.301 2.656 -13.070 1.00 0.00 O ATOM 0 H GLU A 47 16.109 2.214 -9.552 1.00 0.00 H new ATOM 0 HA GLU A 47 17.422 0.268 -11.028 1.00 0.00 H new ATOM 0 HB2 GLU A 47 18.154 2.830 -9.658 1.00 0.00 H new ATOM 0 HB3 GLU A 47 19.475 1.797 -10.165 1.00 0.00 H new ATOM 0 HG2 GLU A 47 18.064 1.758 -12.451 1.00 0.00 H new ATOM 0 HG3 GLU A 47 17.478 3.285 -11.823 1.00 0.00 H new ATOM 672 N CYS A 48 17.951 0.039 -7.825 1.00 0.00 N ATOM 673 CA CYS A 48 18.554 -0.779 -6.780 1.00 0.00 C ATOM 674 C CYS A 48 17.907 -2.161 -6.729 1.00 0.00 C ATOM 675 O CYS A 48 18.174 -2.949 -5.823 1.00 0.00 O ATOM 676 CB CYS A 48 18.416 -0.090 -5.421 1.00 0.00 C ATOM 677 SG CYS A 48 16.696 0.270 -4.940 1.00 0.00 S ATOM 0 H CYS A 48 17.274 0.723 -7.487 1.00 0.00 H new ATOM 0 HA CYS A 48 19.612 -0.900 -7.014 1.00 0.00 H new ATOM 0 HB2 CYS A 48 18.871 -0.722 -4.658 1.00 0.00 H new ATOM 0 HB3 CYS A 48 18.979 0.843 -5.440 1.00 0.00 H new ATOM 682 N ASN A 49 17.057 -2.446 -7.710 1.00 0.00 N ATOM 683 CA ASN A 49 16.372 -3.732 -7.778 1.00 0.00 C ATOM 684 C ASN A 49 15.396 -3.890 -6.617 1.00 0.00 C ATOM 685 O ASN A 49 15.339 -4.941 -5.978 1.00 0.00 O ATOM 686 CB ASN A 49 17.388 -4.876 -7.764 1.00 0.00 C ATOM 687 CG ASN A 49 16.784 -6.191 -8.216 1.00 0.00 C ATOM 688 OD1 ASN A 49 16.341 -6.997 -7.397 1.00 0.00 O ATOM 689 ND2 ASN A 49 16.763 -6.414 -9.525 1.00 0.00 N ATOM 0 H ASN A 49 16.826 -1.804 -8.468 1.00 0.00 H new ATOM 0 HA ASN A 49 15.809 -3.767 -8.711 1.00 0.00 H new ATOM 0 HB2 ASN A 49 18.226 -4.622 -8.413 1.00 0.00 H new ATOM 0 HB3 ASN A 49 17.788 -4.990 -6.757 1.00 0.00 H new ATOM 0 HD21 ASN A 49 16.368 -7.282 -9.888 1.00 0.00 H new ATOM 0 HD22 ASN A 49 17.141 -5.718 -10.167 1.00 0.00 H new ATOM 696 N HIS A 50 14.627 -2.839 -6.349 1.00 0.00 N ATOM 697 CA HIS A 50 13.652 -2.861 -5.265 1.00 0.00 C ATOM 698 C HIS A 50 12.308 -2.310 -5.732 1.00 0.00 C ATOM 699 O HIS A 50 12.211 -1.157 -6.153 1.00 0.00 O ATOM 700 CB HIS A 50 14.162 -2.050 -4.074 1.00 0.00 C ATOM 701 CG HIS A 50 15.240 -2.741 -3.296 1.00 0.00 C ATOM 702 ND1 HIS A 50 16.097 -2.077 -2.444 1.00 0.00 N ATOM 703 CD2 HIS A 50 15.595 -4.046 -3.244 1.00 0.00 C ATOM 704 CE1 HIS A 50 16.934 -2.944 -1.902 1.00 0.00 C ATOM 705 NE2 HIS A 50 16.651 -4.146 -2.371 1.00 0.00 N ATOM 0 H HIS A 50 14.661 -1.962 -6.868 1.00 0.00 H new ATOM 0 HA HIS A 50 13.513 -3.897 -4.956 1.00 0.00 H new ATOM 0 HB2 HIS A 50 14.541 -1.093 -4.432 1.00 0.00 H new ATOM 0 HB3 HIS A 50 13.327 -1.833 -3.408 1.00 0.00 H new ATOM 0 HD2 HIS A 50 15.134 -4.857 -3.788 1.00 0.00 H new ATOM 0 HE1 HIS A 50 17.717 -2.710 -1.196 1.00 0.00 H new ATOM 0 HE2 HIS A 50 17.137 -5.008 -2.125 1.00 0.00 H new ATOM 713 N SER A 51 11.274 -3.141 -5.656 1.00 0.00 N ATOM 714 CA SER A 51 9.936 -2.739 -6.075 1.00 0.00 C ATOM 715 C SER A 51 9.211 -2.007 -4.950 1.00 0.00 C ATOM 716 O SER A 51 9.332 -2.369 -3.779 1.00 0.00 O ATOM 717 CB SER A 51 9.125 -3.961 -6.509 1.00 0.00 C ATOM 718 OG SER A 51 8.785 -4.769 -5.396 1.00 0.00 O ATOM 0 H SER A 51 11.337 -4.098 -5.308 1.00 0.00 H new ATOM 0 HA SER A 51 10.037 -2.060 -6.921 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.217 -3.637 -7.018 1.00 0.00 H new ATOM 0 HB3 SER A 51 9.700 -4.547 -7.226 1.00 0.00 H new ATOM 0 HG SER A 51 9.377 -5.549 -5.365 1.00 0.00 H new ATOM 724 N PHE A 52 8.458 -0.975 -5.313 1.00 0.00 N ATOM 725 CA PHE A 52 7.714 -0.190 -4.335 1.00 0.00 C ATOM 726 C PHE A 52 6.373 0.261 -4.906 1.00 0.00 C ATOM 727 O PHE A 52 6.042 -0.038 -6.054 1.00 0.00 O ATOM 728 CB PHE A 52 8.530 1.028 -3.898 1.00 0.00 C ATOM 729 CG PHE A 52 9.756 0.675 -3.106 1.00 0.00 C ATOM 730 CD1 PHE A 52 9.676 0.466 -1.738 1.00 0.00 C ATOM 731 CD2 PHE A 52 10.988 0.552 -3.727 1.00 0.00 C ATOM 732 CE1 PHE A 52 10.803 0.141 -1.006 1.00 0.00 C ATOM 733 CE2 PHE A 52 12.118 0.228 -3.001 1.00 0.00 C ATOM 734 CZ PHE A 52 12.025 0.021 -1.638 1.00 0.00 C ATOM 0 H PHE A 52 8.347 -0.662 -6.277 1.00 0.00 H new ATOM 0 HA PHE A 52 7.526 -0.822 -3.467 1.00 0.00 H new ATOM 0 HB2 PHE A 52 8.828 1.592 -4.782 1.00 0.00 H new ATOM 0 HB3 PHE A 52 7.897 1.684 -3.300 1.00 0.00 H new ATOM 0 HD1 PHE A 52 8.723 0.558 -1.238 1.00 0.00 H new ATOM 0 HD2 PHE A 52 11.066 0.711 -4.792 1.00 0.00 H new ATOM 0 HE1 PHE A 52 10.728 -0.019 0.059 1.00 0.00 H new ATOM 0 HE2 PHE A 52 13.072 0.137 -3.498 1.00 0.00 H new ATOM 0 HZ PHE A 52 12.906 -0.234 -1.068 1.00 0.00 H new ATOM 744 N HIS A 53 5.604 0.983 -4.097 1.00 0.00 N ATOM 745 CA HIS A 53 4.298 1.476 -4.522 1.00 0.00 C ATOM 746 C HIS A 53 4.409 2.888 -5.090 1.00 0.00 C ATOM 747 O HIS A 53 4.585 3.854 -4.348 1.00 0.00 O ATOM 748 CB HIS A 53 3.318 1.462 -3.348 1.00 0.00 C ATOM 749 CG HIS A 53 2.922 0.083 -2.916 1.00 0.00 C ATOM 750 ND1 HIS A 53 2.974 -0.338 -1.605 1.00 0.00 N ATOM 751 CD2 HIS A 53 2.462 -0.970 -3.631 1.00 0.00 C ATOM 752 CE1 HIS A 53 2.566 -1.593 -1.531 1.00 0.00 C ATOM 753 NE2 HIS A 53 2.249 -2.000 -2.747 1.00 0.00 N ATOM 0 H HIS A 53 5.862 1.240 -3.144 1.00 0.00 H new ATOM 0 HA HIS A 53 3.925 0.816 -5.305 1.00 0.00 H new ATOM 0 HB2 HIS A 53 3.768 1.984 -2.503 1.00 0.00 H new ATOM 0 HB3 HIS A 53 2.423 2.018 -3.626 1.00 0.00 H new ATOM 0 HD2 HIS A 53 2.294 -0.996 -4.697 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.503 -2.185 -0.630 1.00 0.00 H new ATOM 0 HE2 HIS A 53 1.902 -2.928 -2.990 1.00 0.00 H new ATOM 761 N ASN A 54 4.306 2.999 -6.410 1.00 0.00 N ATOM 762 CA ASN A 54 4.396 4.293 -7.077 1.00 0.00 C ATOM 763 C ASN A 54 3.767 5.390 -6.224 1.00 0.00 C ATOM 764 O ASN A 54 4.295 6.499 -6.131 1.00 0.00 O ATOM 765 CB ASN A 54 3.707 4.235 -8.442 1.00 0.00 C ATOM 766 CG ASN A 54 2.255 4.665 -8.376 1.00 0.00 C ATOM 767 OD1 ASN A 54 1.364 3.706 -8.153 1.00 0.00 O flip ATOM 768 ND2 ASN A 54 1.938 5.846 -8.522 1.00 0.00 N flip ATOM 0 H ASN A 54 4.160 2.209 -7.039 1.00 0.00 H new ATOM 0 HA ASN A 54 5.451 4.528 -7.219 1.00 0.00 H new ATOM 0 HB2 ASN A 54 4.241 4.876 -9.143 1.00 0.00 H new ATOM 0 HB3 ASN A 54 3.765 3.219 -8.832 1.00 0.00 H new ATOM 0 HD21 ASN A 54 2.657 6.550 -8.692 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.957 6.120 -8.473 1.00 0.00 H new ATOM 775 N CYS A 55 2.637 5.073 -5.602 1.00 0.00 N ATOM 776 CA CYS A 55 1.935 6.031 -4.756 1.00 0.00 C ATOM 777 C CYS A 55 2.743 6.341 -3.499 1.00 0.00 C ATOM 778 O CYS A 55 2.938 7.504 -3.144 1.00 0.00 O ATOM 779 CB CYS A 55 0.558 5.487 -4.369 1.00 0.00 C ATOM 780 SG CYS A 55 0.609 3.901 -3.474 1.00 0.00 S ATOM 0 H CYS A 55 2.187 4.160 -5.668 1.00 0.00 H new ATOM 0 HA CYS A 55 1.808 6.954 -5.322 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.049 6.225 -3.750 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.039 5.363 -5.273 1.00 0.00 H new ATOM 785 N CYS A 56 3.212 5.293 -2.830 1.00 0.00 N ATOM 786 CA CYS A 56 3.999 5.452 -1.613 1.00 0.00 C ATOM 787 C CYS A 56 5.306 6.184 -1.903 1.00 0.00 C ATOM 788 O CYS A 56 5.527 7.294 -1.421 1.00 0.00 O ATOM 789 CB CYS A 56 4.293 4.086 -0.990 1.00 0.00 C ATOM 790 SG CYS A 56 2.810 3.186 -0.435 1.00 0.00 S ATOM 0 H CYS A 56 3.061 4.324 -3.110 1.00 0.00 H new ATOM 0 HA CYS A 56 3.418 6.048 -0.909 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.825 3.474 -1.718 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.961 4.223 -0.140 1.00 0.00 H new ATOM 795 N MET A 57 6.169 5.553 -2.693 1.00 0.00 N ATOM 796 CA MET A 57 7.453 6.145 -3.047 1.00 0.00 C ATOM 797 C MET A 57 7.330 7.657 -3.205 1.00 0.00 C ATOM 798 O MET A 57 7.971 8.420 -2.483 1.00 0.00 O ATOM 799 CB MET A 57 7.983 5.527 -4.342 1.00 0.00 C ATOM 800 CG MET A 57 9.063 6.360 -5.016 1.00 0.00 C ATOM 801 SD MET A 57 10.411 6.784 -3.897 1.00 0.00 S ATOM 802 CE MET A 57 10.791 5.179 -3.199 1.00 0.00 C ATOM 0 H MET A 57 6.002 4.633 -3.100 1.00 0.00 H new ATOM 0 HA MET A 57 8.155 5.938 -2.239 1.00 0.00 H new ATOM 0 HB2 MET A 57 8.382 4.536 -4.125 1.00 0.00 H new ATOM 0 HB3 MET A 57 7.154 5.392 -5.036 1.00 0.00 H new ATOM 0 HG2 MET A 57 9.462 5.810 -5.868 1.00 0.00 H new ATOM 0 HG3 MET A 57 8.619 7.275 -5.408 1.00 0.00 H new ATOM 0 HE1 MET A 57 11.849 5.137 -2.938 1.00 0.00 H new ATOM 0 HE2 MET A 57 10.190 5.020 -2.304 1.00 0.00 H new ATOM 0 HE3 MET A 57 10.566 4.402 -3.930 1.00 0.00 H new ATOM 812 N SER A 58 6.502 8.083 -4.154 1.00 0.00 N ATOM 813 CA SER A 58 6.299 9.505 -4.409 1.00 0.00 C ATOM 814 C SER A 58 6.138 10.274 -3.101 1.00 0.00 C ATOM 815 O SER A 58 6.617 11.401 -2.967 1.00 0.00 O ATOM 816 CB SER A 58 5.067 9.715 -5.291 1.00 0.00 C ATOM 817 OG SER A 58 5.143 10.946 -5.988 1.00 0.00 O ATOM 0 H SER A 58 5.961 7.464 -4.759 1.00 0.00 H new ATOM 0 HA SER A 58 7.179 9.885 -4.928 1.00 0.00 H new ATOM 0 HB2 SER A 58 4.982 8.895 -6.004 1.00 0.00 H new ATOM 0 HB3 SER A 58 4.168 9.697 -4.675 1.00 0.00 H new ATOM 0 HG SER A 58 4.345 11.056 -6.546 1.00 0.00 H new ATOM 823 N LEU A 59 5.462 9.657 -2.139 1.00 0.00 N ATOM 824 CA LEU A 59 5.237 10.282 -0.840 1.00 0.00 C ATOM 825 C LEU A 59 6.449 10.100 0.069 1.00 0.00 C ATOM 826 O LEU A 59 6.790 10.989 0.849 1.00 0.00 O ATOM 827 CB LEU A 59 3.994 9.689 -0.175 1.00 0.00 C ATOM 828 CG LEU A 59 2.709 9.722 -1.003 1.00 0.00 C ATOM 829 CD1 LEU A 59 1.669 8.782 -0.413 1.00 0.00 C ATOM 830 CD2 LEU A 59 2.163 11.141 -1.084 1.00 0.00 C ATOM 0 H LEU A 59 5.060 8.724 -2.233 1.00 0.00 H new ATOM 0 HA LEU A 59 5.082 11.349 -1.000 1.00 0.00 H new ATOM 0 HB2 LEU A 59 4.207 8.653 0.088 1.00 0.00 H new ATOM 0 HB3 LEU A 59 3.815 10.224 0.758 1.00 0.00 H new ATOM 0 HG LEU A 59 2.942 9.385 -2.013 1.00 0.00 H new ATOM 0 HD11 LEU A 59 0.762 8.819 -1.016 1.00 0.00 H new ATOM 0 HD12 LEU A 59 2.060 7.764 -0.408 1.00 0.00 H new ATOM 0 HD13 LEU A 59 1.439 9.088 0.608 1.00 0.00 H new ATOM 0 HD21 LEU A 59 1.248 11.146 -1.677 1.00 0.00 H new ATOM 0 HD22 LEU A 59 1.946 11.505 -0.080 1.00 0.00 H new ATOM 0 HD23 LEU A 59 2.903 11.789 -1.553 1.00 0.00 H new ATOM 842 N TRP A 60 7.096 8.946 -0.041 1.00 0.00 N ATOM 843 CA TRP A 60 8.272 8.649 0.769 1.00 0.00 C ATOM 844 C TRP A 60 9.394 9.641 0.484 1.00 0.00 C ATOM 845 O TRP A 60 10.098 10.076 1.395 1.00 0.00 O ATOM 846 CB TRP A 60 8.755 7.223 0.502 1.00 0.00 C ATOM 847 CG TRP A 60 10.162 6.977 0.956 1.00 0.00 C ATOM 848 CD1 TRP A 60 11.286 6.978 0.180 1.00 0.00 C ATOM 849 CD2 TRP A 60 10.594 6.692 2.291 1.00 0.00 C ATOM 850 NE1 TRP A 60 12.390 6.711 0.952 1.00 0.00 N ATOM 851 CE2 TRP A 60 11.993 6.532 2.251 1.00 0.00 C ATOM 852 CE3 TRP A 60 9.935 6.558 3.516 1.00 0.00 C ATOM 853 CZ2 TRP A 60 12.741 6.245 3.389 1.00 0.00 C ATOM 854 CZ3 TRP A 60 10.680 6.272 4.645 1.00 0.00 C ATOM 855 CH2 TRP A 60 12.071 6.119 4.575 1.00 0.00 C ATOM 0 H TRP A 60 6.827 8.200 -0.683 1.00 0.00 H new ATOM 0 HA TRP A 60 7.991 8.739 1.818 1.00 0.00 H new ATOM 0 HB2 TRP A 60 8.090 6.522 1.006 1.00 0.00 H new ATOM 0 HB3 TRP A 60 8.684 7.017 -0.566 1.00 0.00 H new ATOM 0 HD1 TRP A 60 11.304 7.162 -0.884 1.00 0.00 H new ATOM 0 HE1 TRP A 60 13.350 6.655 0.613 1.00 0.00 H new ATOM 0 HE3 TRP A 60 8.863 6.676 3.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 13.813 6.126 3.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 10.181 6.165 5.597 1.00 0.00 H new ATOM 0 HH2 TRP A 60 12.625 5.897 5.475 1.00 0.00 H new ATOM 866 N VAL A 61 9.555 9.996 -0.787 1.00 0.00 N ATOM 867 CA VAL A 61 10.592 10.938 -1.192 1.00 0.00 C ATOM 868 C VAL A 61 10.401 12.290 -0.513 1.00 0.00 C ATOM 869 O VAL A 61 11.364 13.018 -0.273 1.00 0.00 O ATOM 870 CB VAL A 61 10.601 11.140 -2.719 1.00 0.00 C ATOM 871 CG1 VAL A 61 11.133 9.898 -3.418 1.00 0.00 C ATOM 872 CG2 VAL A 61 9.207 11.487 -3.219 1.00 0.00 C ATOM 0 H VAL A 61 8.981 9.646 -1.554 1.00 0.00 H new ATOM 0 HA VAL A 61 11.546 10.511 -0.884 1.00 0.00 H new ATOM 0 HB VAL A 61 11.264 11.973 -2.954 1.00 0.00 H new ATOM 0 HG11 VAL A 61 11.132 10.059 -4.496 1.00 0.00 H new ATOM 0 HG12 VAL A 61 12.150 9.699 -3.082 1.00 0.00 H new ATOM 0 HG13 VAL A 61 10.498 9.045 -3.178 1.00 0.00 H new ATOM 0 HG21 VAL A 61 9.232 11.626 -4.300 1.00 0.00 H new ATOM 0 HG22 VAL A 61 8.520 10.677 -2.973 1.00 0.00 H new ATOM 0 HG23 VAL A 61 8.868 12.407 -2.743 1.00 0.00 H new ATOM 882 N LYS A 62 9.151 12.621 -0.206 1.00 0.00 N ATOM 883 CA LYS A 62 8.832 13.885 0.447 1.00 0.00 C ATOM 884 C LYS A 62 9.702 14.094 1.682 1.00 0.00 C ATOM 885 O LYS A 62 10.102 15.217 1.987 1.00 0.00 O ATOM 886 CB LYS A 62 7.353 13.920 0.840 1.00 0.00 C ATOM 887 CG LYS A 62 6.407 13.894 -0.349 1.00 0.00 C ATOM 888 CD LYS A 62 5.042 14.453 0.013 1.00 0.00 C ATOM 889 CE LYS A 62 4.347 13.594 1.059 1.00 0.00 C ATOM 890 NZ LYS A 62 3.080 14.215 1.535 1.00 0.00 N ATOM 0 H LYS A 62 8.342 12.031 -0.399 1.00 0.00 H new ATOM 0 HA LYS A 62 9.034 14.691 -0.258 1.00 0.00 H new ATOM 0 HB2 LYS A 62 7.137 13.068 1.485 1.00 0.00 H new ATOM 0 HB3 LYS A 62 7.162 14.819 1.426 1.00 0.00 H new ATOM 0 HG2 LYS A 62 6.834 14.474 -1.167 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.299 12.870 -0.707 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.152 15.470 0.391 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.422 14.511 -0.882 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.134 12.611 0.638 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.016 13.440 1.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 2.637 13.599 2.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.286 15.142 1.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 2.431 14.339 0.732 1.00 0.00 H new ATOM 904 N GLN A 63 9.992 13.005 2.387 1.00 0.00 N ATOM 905 CA GLN A 63 10.815 13.071 3.589 1.00 0.00 C ATOM 906 C GLN A 63 12.186 12.447 3.344 1.00 0.00 C ATOM 907 O GLN A 63 13.204 12.966 3.798 1.00 0.00 O ATOM 908 CB GLN A 63 10.118 12.360 4.750 1.00 0.00 C ATOM 909 CG GLN A 63 9.763 10.912 4.452 1.00 0.00 C ATOM 910 CD GLN A 63 9.440 10.121 5.704 1.00 0.00 C ATOM 911 OE1 GLN A 63 9.735 10.553 6.819 1.00 0.00 O ATOM 912 NE2 GLN A 63 8.832 8.954 5.527 1.00 0.00 N ATOM 0 H GLN A 63 9.670 12.068 2.147 1.00 0.00 H new ATOM 0 HA GLN A 63 10.954 14.121 3.847 1.00 0.00 H new ATOM 0 HB2 GLN A 63 10.765 12.394 5.627 1.00 0.00 H new ATOM 0 HB3 GLN A 63 9.208 12.904 5.004 1.00 0.00 H new ATOM 0 HG2 GLN A 63 8.907 10.883 3.778 1.00 0.00 H new ATOM 0 HG3 GLN A 63 10.595 10.438 3.932 1.00 0.00 H new ATOM 0 HE21 GLN A 63 8.606 8.634 4.585 1.00 0.00 H new ATOM 0 HE22 GLN A 63 8.591 8.377 6.333 1.00 0.00 H new ATOM 921 N ASN A 64 12.202 11.330 2.624 1.00 0.00 N ATOM 922 CA ASN A 64 13.447 10.635 2.320 1.00 0.00 C ATOM 923 C ASN A 64 13.506 10.242 0.847 1.00 0.00 C ATOM 924 O ASN A 64 12.840 9.300 0.419 1.00 0.00 O ATOM 925 CB ASN A 64 13.587 9.389 3.198 1.00 0.00 C ATOM 926 CG ASN A 64 13.758 9.731 4.665 1.00 0.00 C ATOM 927 OD1 ASN A 64 14.849 10.092 5.107 1.00 0.00 O ATOM 928 ND2 ASN A 64 12.677 9.619 5.428 1.00 0.00 N ATOM 0 H ASN A 64 11.367 10.887 2.240 1.00 0.00 H new ATOM 0 HA ASN A 64 14.273 11.314 2.529 1.00 0.00 H new ATOM 0 HB2 ASN A 64 12.705 8.760 3.075 1.00 0.00 H new ATOM 0 HB3 ASN A 64 14.444 8.805 2.862 1.00 0.00 H new ATOM 0 HD21 ASN A 64 12.731 9.836 6.423 1.00 0.00 H new ATOM 0 HD22 ASN A 64 11.793 9.316 5.019 1.00 0.00 H new ATOM 935 N ASN A 65 14.307 10.972 0.077 1.00 0.00 N ATOM 936 CA ASN A 65 14.452 10.700 -1.348 1.00 0.00 C ATOM 937 C ASN A 65 15.471 9.590 -1.589 1.00 0.00 C ATOM 938 O ASN A 65 16.273 9.661 -2.520 1.00 0.00 O ATOM 939 CB ASN A 65 14.879 11.968 -2.089 1.00 0.00 C ATOM 940 CG ASN A 65 14.218 13.214 -1.531 1.00 0.00 C ATOM 941 OD1 ASN A 65 13.122 13.588 -1.949 1.00 0.00 O ATOM 942 ND2 ASN A 65 14.883 13.863 -0.583 1.00 0.00 N ATOM 0 H ASN A 65 14.865 11.756 0.416 1.00 0.00 H new ATOM 0 HA ASN A 65 13.485 10.371 -1.730 1.00 0.00 H new ATOM 0 HB2 ASN A 65 15.962 12.075 -2.026 1.00 0.00 H new ATOM 0 HB3 ASN A 65 14.629 11.870 -3.145 1.00 0.00 H new ATOM 0 HD21 ASN A 65 14.488 14.708 -0.170 1.00 0.00 H new ATOM 0 HD22 ASN A 65 15.789 13.517 -0.267 1.00 0.00 H new ATOM 949 N ARG A 66 15.432 8.565 -0.743 1.00 0.00 N ATOM 950 CA ARG A 66 16.352 7.440 -0.864 1.00 0.00 C ATOM 951 C ARG A 66 15.671 6.136 -0.461 1.00 0.00 C ATOM 952 O ARG A 66 14.997 6.066 0.567 1.00 0.00 O ATOM 953 CB ARG A 66 17.590 7.671 0.005 1.00 0.00 C ATOM 954 CG ARG A 66 18.373 8.919 -0.369 1.00 0.00 C ATOM 955 CD ARG A 66 19.434 9.243 0.670 1.00 0.00 C ATOM 956 NE ARG A 66 19.945 10.603 0.525 1.00 0.00 N ATOM 957 CZ ARG A 66 20.816 10.966 -0.410 1.00 0.00 C ATOM 958 NH1 ARG A 66 21.272 10.073 -1.278 1.00 0.00 N ATOM 959 NH2 ARG A 66 21.233 12.224 -0.477 1.00 0.00 N ATOM 0 H ARG A 66 14.774 8.491 0.033 1.00 0.00 H new ATOM 0 HA ARG A 66 16.658 7.363 -1.907 1.00 0.00 H new ATOM 0 HB2 ARG A 66 17.283 7.744 1.048 1.00 0.00 H new ATOM 0 HB3 ARG A 66 18.246 6.804 -0.074 1.00 0.00 H new ATOM 0 HG2 ARG A 66 18.846 8.776 -1.341 1.00 0.00 H new ATOM 0 HG3 ARG A 66 17.690 9.762 -0.468 1.00 0.00 H new ATOM 0 HD2 ARG A 66 19.014 9.118 1.668 1.00 0.00 H new ATOM 0 HD3 ARG A 66 20.258 8.535 0.580 1.00 0.00 H new ATOM 0 HE ARG A 66 19.615 11.314 1.178 1.00 0.00 H new ATOM 0 HH11 ARG A 66 20.954 9.105 -1.229 1.00 0.00 H new ATOM 0 HH12 ARG A 66 21.941 10.354 -1.995 1.00 0.00 H new ATOM 0 HH21 ARG A 66 20.885 12.913 0.190 1.00 0.00 H new ATOM 0 HH22 ARG A 66 21.902 12.502 -1.195 1.00 0.00 H new ATOM 973 N CYS A 67 15.850 5.104 -1.279 1.00 0.00 N ATOM 974 CA CYS A 67 15.252 3.801 -1.010 1.00 0.00 C ATOM 975 C CYS A 67 15.335 3.461 0.475 1.00 0.00 C ATOM 976 O CYS A 67 16.415 3.397 1.064 1.00 0.00 O ATOM 977 CB CYS A 67 15.951 2.717 -1.833 1.00 0.00 C ATOM 978 SG CYS A 67 15.037 1.144 -1.918 1.00 0.00 S ATOM 0 H CYS A 67 16.405 5.145 -2.134 1.00 0.00 H new ATOM 0 HA CYS A 67 14.201 3.844 -1.296 1.00 0.00 H new ATOM 0 HB2 CYS A 67 16.108 3.089 -2.845 1.00 0.00 H new ATOM 0 HB3 CYS A 67 16.936 2.530 -1.406 1.00 0.00 H new ATOM 983 N PRO A 68 14.168 3.238 1.097 1.00 0.00 N ATOM 984 CA PRO A 68 14.081 2.900 2.521 1.00 0.00 C ATOM 985 C PRO A 68 14.619 1.504 2.819 1.00 0.00 C ATOM 986 O PRO A 68 14.511 1.013 3.943 1.00 0.00 O ATOM 987 CB PRO A 68 12.580 2.967 2.810 1.00 0.00 C ATOM 988 CG PRO A 68 11.928 2.709 1.496 1.00 0.00 C ATOM 989 CD PRO A 68 12.843 3.297 0.458 1.00 0.00 C ATOM 0 HA PRO A 68 14.678 3.572 3.137 1.00 0.00 H new ATOM 0 HB2 PRO A 68 12.286 2.223 3.550 1.00 0.00 H new ATOM 0 HB3 PRO A 68 12.297 3.942 3.208 1.00 0.00 H new ATOM 0 HG2 PRO A 68 11.788 1.640 1.333 1.00 0.00 H new ATOM 0 HG3 PRO A 68 10.941 3.170 1.453 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.819 2.725 -0.469 1.00 0.00 H new ATOM 0 HD3 PRO A 68 12.563 4.320 0.209 1.00 0.00 H new ATOM 997 N LEU A 69 15.200 0.870 1.806 1.00 0.00 N ATOM 998 CA LEU A 69 15.756 -0.469 1.960 1.00 0.00 C ATOM 999 C LEU A 69 17.279 -0.438 1.889 1.00 0.00 C ATOM 1000 O LEU A 69 17.962 -1.031 2.725 1.00 0.00 O ATOM 1001 CB LEU A 69 15.203 -1.400 0.879 1.00 0.00 C ATOM 1002 CG LEU A 69 13.759 -1.866 1.069 1.00 0.00 C ATOM 1003 CD1 LEU A 69 13.307 -2.702 -0.118 1.00 0.00 C ATOM 1004 CD2 LEU A 69 13.619 -2.654 2.363 1.00 0.00 C ATOM 0 H LEU A 69 15.298 1.262 0.869 1.00 0.00 H new ATOM 0 HA LEU A 69 15.464 -0.846 2.940 1.00 0.00 H new ATOM 0 HB2 LEU A 69 15.276 -0.891 -0.082 1.00 0.00 H new ATOM 0 HB3 LEU A 69 15.843 -2.280 0.823 1.00 0.00 H new ATOM 0 HG LEU A 69 13.119 -0.986 1.132 1.00 0.00 H new ATOM 0 HD11 LEU A 69 12.277 -3.025 0.035 1.00 0.00 H new ATOM 0 HD12 LEU A 69 13.369 -2.105 -1.028 1.00 0.00 H new ATOM 0 HD13 LEU A 69 13.951 -3.576 -0.213 1.00 0.00 H new ATOM 0 HD21 LEU A 69 12.585 -2.978 2.482 1.00 0.00 H new ATOM 0 HD22 LEU A 69 14.271 -3.527 2.330 1.00 0.00 H new ATOM 0 HD23 LEU A 69 13.901 -2.023 3.206 1.00 0.00 H new ATOM 1016 N CYS A 70 17.806 0.259 0.888 1.00 0.00 N ATOM 1017 CA CYS A 70 19.248 0.370 0.709 1.00 0.00 C ATOM 1018 C CYS A 70 19.687 1.832 0.720 1.00 0.00 C ATOM 1019 O CYS A 70 20.803 2.158 0.316 1.00 0.00 O ATOM 1020 CB CYS A 70 19.672 -0.290 -0.604 1.00 0.00 C ATOM 1021 SG CYS A 70 18.797 0.342 -2.071 1.00 0.00 S ATOM 0 H CYS A 70 17.255 0.756 0.188 1.00 0.00 H new ATOM 0 HA CYS A 70 19.732 -0.143 1.540 1.00 0.00 H new ATOM 0 HB2 CYS A 70 20.743 -0.144 -0.742 1.00 0.00 H new ATOM 0 HB3 CYS A 70 19.504 -1.364 -0.529 1.00 0.00 H new ATOM 1026 N GLN A 71 18.801 2.706 1.187 1.00 0.00 N ATOM 1027 CA GLN A 71 19.097 4.132 1.250 1.00 0.00 C ATOM 1028 C GLN A 71 19.986 4.556 0.086 1.00 0.00 C ATOM 1029 O GLN A 71 20.918 5.341 0.260 1.00 0.00 O ATOM 1030 CB GLN A 71 19.776 4.475 2.578 1.00 0.00 C ATOM 1031 CG GLN A 71 20.735 3.402 3.065 1.00 0.00 C ATOM 1032 CD GLN A 71 20.018 2.182 3.611 1.00 0.00 C ATOM 1033 OE1 GLN A 71 20.345 1.048 3.261 1.00 0.00 O ATOM 1034 NE2 GLN A 71 19.035 2.410 4.474 1.00 0.00 N ATOM 0 H GLN A 71 17.873 2.452 1.527 1.00 0.00 H new ATOM 0 HA GLN A 71 18.155 4.676 1.180 1.00 0.00 H new ATOM 0 HB2 GLN A 71 20.320 5.413 2.467 1.00 0.00 H new ATOM 0 HB3 GLN A 71 19.010 4.638 3.337 1.00 0.00 H new ATOM 0 HG2 GLN A 71 21.384 3.100 2.243 1.00 0.00 H new ATOM 0 HG3 GLN A 71 21.377 3.819 3.841 1.00 0.00 H new ATOM 0 HE21 GLN A 71 18.798 3.367 4.736 1.00 0.00 H new ATOM 0 HE22 GLN A 71 18.517 1.628 4.875 1.00 0.00 H new ATOM 1043 N GLN A 72 19.692 4.032 -1.099 1.00 0.00 N ATOM 1044 CA GLN A 72 20.466 4.356 -2.291 1.00 0.00 C ATOM 1045 C GLN A 72 19.678 5.275 -3.219 1.00 0.00 C ATOM 1046 O GLN A 72 18.447 5.250 -3.235 1.00 0.00 O ATOM 1047 CB GLN A 72 20.858 3.077 -3.033 1.00 0.00 C ATOM 1048 CG GLN A 72 22.044 2.354 -2.414 1.00 0.00 C ATOM 1049 CD GLN A 72 22.811 1.522 -3.423 1.00 0.00 C ATOM 1050 OE1 GLN A 72 22.236 0.686 -4.121 1.00 0.00 O ATOM 1051 NE2 GLN A 72 24.117 1.747 -3.505 1.00 0.00 N ATOM 0 H GLN A 72 18.923 3.381 -1.259 1.00 0.00 H new ATOM 0 HA GLN A 72 21.370 4.877 -1.976 1.00 0.00 H new ATOM 0 HB2 GLN A 72 20.002 2.402 -3.054 1.00 0.00 H new ATOM 0 HB3 GLN A 72 21.094 3.325 -4.068 1.00 0.00 H new ATOM 0 HG2 GLN A 72 22.717 3.085 -1.965 1.00 0.00 H new ATOM 0 HG3 GLN A 72 21.692 1.709 -1.609 1.00 0.00 H new ATOM 0 HE21 GLN A 72 24.552 2.450 -2.907 1.00 0.00 H new ATOM 0 HE22 GLN A 72 24.685 1.217 -4.166 1.00 0.00 H new ATOM 1060 N ASP A 73 20.395 6.085 -3.989 1.00 0.00 N ATOM 1061 CA ASP A 73 19.763 7.012 -4.921 1.00 0.00 C ATOM 1062 C ASP A 73 18.599 6.345 -5.646 1.00 0.00 C ATOM 1063 O ASP A 73 18.793 5.650 -6.643 1.00 0.00 O ATOM 1064 CB ASP A 73 20.786 7.525 -5.936 1.00 0.00 C ATOM 1065 CG ASP A 73 21.757 6.447 -6.375 1.00 0.00 C ATOM 1066 OD1 ASP A 73 22.637 6.078 -5.570 1.00 0.00 O ATOM 1067 OD2 ASP A 73 21.637 5.972 -7.524 1.00 0.00 O ATOM 0 H ASP A 73 21.414 6.119 -3.987 1.00 0.00 H new ATOM 0 HA ASP A 73 19.376 7.855 -4.349 1.00 0.00 H new ATOM 0 HB2 ASP A 73 20.263 7.916 -6.809 1.00 0.00 H new ATOM 0 HB3 ASP A 73 21.342 8.355 -5.499 1.00 0.00 H new ATOM 1072 N TRP A 74 17.391 6.559 -5.138 1.00 0.00 N ATOM 1073 CA TRP A 74 16.195 5.978 -5.737 1.00 0.00 C ATOM 1074 C TRP A 74 16.020 6.454 -7.174 1.00 0.00 C ATOM 1075 O TRP A 74 15.937 7.654 -7.435 1.00 0.00 O ATOM 1076 CB TRP A 74 14.959 6.339 -4.912 1.00 0.00 C ATOM 1077 CG TRP A 74 13.670 5.967 -5.579 1.00 0.00 C ATOM 1078 CD1 TRP A 74 12.766 6.817 -6.148 1.00 0.00 C ATOM 1079 CD2 TRP A 74 13.141 4.646 -5.745 1.00 0.00 C ATOM 1080 NE1 TRP A 74 11.706 6.106 -6.657 1.00 0.00 N ATOM 1081 CE2 TRP A 74 11.913 4.772 -6.424 1.00 0.00 C ATOM 1082 CE3 TRP A 74 13.586 3.371 -5.388 1.00 0.00 C ATOM 1083 CZ2 TRP A 74 11.127 3.670 -6.750 1.00 0.00 C ATOM 1084 CZ3 TRP A 74 12.805 2.278 -5.713 1.00 0.00 C ATOM 1085 CH2 TRP A 74 11.587 2.433 -6.389 1.00 0.00 C ATOM 0 H TRP A 74 17.214 7.131 -4.312 1.00 0.00 H new ATOM 0 HA TRP A 74 16.313 4.894 -5.745 1.00 0.00 H new ATOM 0 HB2 TRP A 74 15.017 5.838 -3.946 1.00 0.00 H new ATOM 0 HB3 TRP A 74 14.962 7.411 -4.716 1.00 0.00 H new ATOM 0 HD1 TRP A 74 12.869 7.891 -6.192 1.00 0.00 H new ATOM 0 HE1 TRP A 74 10.897 6.506 -7.131 1.00 0.00 H new ATOM 0 HE3 TRP A 74 14.523 3.242 -4.867 1.00 0.00 H new ATOM 0 HZ2 TRP A 74 10.187 3.787 -7.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 74 13.139 1.287 -5.441 1.00 0.00 H new ATOM 0 HH2 TRP A 74 11.000 1.559 -6.630 1.00 0.00 H new ATOM 1096 N VAL A 75 15.962 5.506 -8.105 1.00 0.00 N ATOM 1097 CA VAL A 75 15.795 5.830 -9.516 1.00 0.00 C ATOM 1098 C VAL A 75 14.739 4.940 -10.163 1.00 0.00 C ATOM 1099 O VAL A 75 14.994 3.773 -10.463 1.00 0.00 O ATOM 1100 CB VAL A 75 17.120 5.679 -10.288 1.00 0.00 C ATOM 1101 CG1 VAL A 75 16.905 5.932 -11.772 1.00 0.00 C ATOM 1102 CG2 VAL A 75 18.173 6.621 -9.725 1.00 0.00 C ATOM 0 H VAL A 75 16.028 4.508 -7.907 1.00 0.00 H new ATOM 0 HA VAL A 75 15.471 6.869 -9.565 1.00 0.00 H new ATOM 0 HB VAL A 75 17.477 4.656 -10.167 1.00 0.00 H new ATOM 0 HG11 VAL A 75 17.852 5.821 -12.301 1.00 0.00 H new ATOM 0 HG12 VAL A 75 16.184 5.214 -12.163 1.00 0.00 H new ATOM 0 HG13 VAL A 75 16.525 6.943 -11.917 1.00 0.00 H new ATOM 0 HG21 VAL A 75 19.103 6.502 -10.281 1.00 0.00 H new ATOM 0 HG22 VAL A 75 17.826 7.650 -9.815 1.00 0.00 H new ATOM 0 HG23 VAL A 75 18.346 6.387 -8.675 1.00 0.00 H new ATOM 1112 N VAL A 76 13.552 5.498 -10.375 1.00 0.00 N ATOM 1113 CA VAL A 76 12.456 4.756 -10.987 1.00 0.00 C ATOM 1114 C VAL A 76 12.922 4.022 -12.240 1.00 0.00 C ATOM 1115 O VAL A 76 13.168 4.639 -13.276 1.00 0.00 O ATOM 1116 CB VAL A 76 11.285 5.686 -11.356 1.00 0.00 C ATOM 1117 CG1 VAL A 76 10.189 4.908 -12.068 1.00 0.00 C ATOM 1118 CG2 VAL A 76 10.741 6.375 -10.114 1.00 0.00 C ATOM 0 H VAL A 76 13.324 6.462 -10.132 1.00 0.00 H new ATOM 0 HA VAL A 76 12.115 4.030 -10.249 1.00 0.00 H new ATOM 0 HB VAL A 76 11.653 6.453 -12.037 1.00 0.00 H new ATOM 0 HG11 VAL A 76 9.370 5.582 -12.321 1.00 0.00 H new ATOM 0 HG12 VAL A 76 10.590 4.466 -12.980 1.00 0.00 H new ATOM 0 HG13 VAL A 76 9.820 4.118 -11.414 1.00 0.00 H new ATOM 0 HG21 VAL A 76 9.914 7.028 -10.393 1.00 0.00 H new ATOM 0 HG22 VAL A 76 10.388 5.625 -9.407 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.531 6.967 -9.651 1.00 0.00 H new ATOM 1128 N GLN A 77 13.041 2.702 -12.136 1.00 0.00 N ATOM 1129 CA GLN A 77 13.478 1.885 -13.261 1.00 0.00 C ATOM 1130 C GLN A 77 12.292 1.467 -14.124 1.00 0.00 C ATOM 1131 O GLN A 77 12.251 1.752 -15.321 1.00 0.00 O ATOM 1132 CB GLN A 77 14.221 0.645 -12.760 1.00 0.00 C ATOM 1133 CG GLN A 77 14.615 -0.318 -13.868 1.00 0.00 C ATOM 1134 CD GLN A 77 14.854 -1.726 -13.360 1.00 0.00 C ATOM 1135 OE1 GLN A 77 14.249 -2.684 -13.843 1.00 0.00 O ATOM 1136 NE2 GLN A 77 15.740 -1.860 -12.381 1.00 0.00 N ATOM 0 H GLN A 77 12.841 2.177 -11.285 1.00 0.00 H new ATOM 0 HA GLN A 77 14.154 2.484 -13.871 1.00 0.00 H new ATOM 0 HB2 GLN A 77 15.119 0.960 -12.228 1.00 0.00 H new ATOM 0 HB3 GLN A 77 13.592 0.120 -12.041 1.00 0.00 H new ATOM 0 HG2 GLN A 77 13.830 -0.337 -14.624 1.00 0.00 H new ATOM 0 HG3 GLN A 77 15.519 0.046 -14.356 1.00 0.00 H new ATOM 0 HE21 GLN A 77 16.218 -1.039 -12.010 1.00 0.00 H new ATOM 0 HE22 GLN A 77 15.943 -2.784 -11.999 1.00 0.00 H new ATOM 1145 N ARG A 78 11.328 0.789 -13.508 1.00 0.00 N ATOM 1146 CA ARG A 78 10.142 0.331 -14.220 1.00 0.00 C ATOM 1147 C ARG A 78 8.873 0.695 -13.454 1.00 0.00 C ATOM 1148 O ARG A 78 8.920 0.985 -12.259 1.00 0.00 O ATOM 1149 CB ARG A 78 10.203 -1.182 -14.436 1.00 0.00 C ATOM 1150 CG ARG A 78 10.918 -1.586 -15.715 1.00 0.00 C ATOM 1151 CD ARG A 78 9.957 -1.663 -16.891 1.00 0.00 C ATOM 1152 NE ARG A 78 9.024 -2.779 -16.764 1.00 0.00 N ATOM 1153 CZ ARG A 78 7.839 -2.819 -17.363 1.00 0.00 C ATOM 1154 NH1 ARG A 78 7.444 -1.809 -18.126 1.00 0.00 N ATOM 1155 NH2 ARG A 78 7.046 -3.870 -17.198 1.00 0.00 N ATOM 0 H ARG A 78 11.346 0.545 -12.518 1.00 0.00 H new ATOM 0 HA ARG A 78 10.116 0.829 -15.189 1.00 0.00 H new ATOM 0 HB2 ARG A 78 10.708 -1.642 -13.587 1.00 0.00 H new ATOM 0 HB3 ARG A 78 9.188 -1.579 -14.456 1.00 0.00 H new ATOM 0 HG2 ARG A 78 11.707 -0.866 -15.935 1.00 0.00 H new ATOM 0 HG3 ARG A 78 11.400 -2.554 -15.574 1.00 0.00 H new ATOM 0 HD2 ARG A 78 9.398 -0.730 -16.964 1.00 0.00 H new ATOM 0 HD3 ARG A 78 10.524 -1.768 -17.816 1.00 0.00 H new ATOM 0 HE ARG A 78 9.297 -3.572 -16.183 1.00 0.00 H new ATOM 0 HH11 ARG A 78 8.051 -0.999 -18.254 1.00 0.00 H new ATOM 0 HH12 ARG A 78 6.534 -1.842 -18.585 1.00 0.00 H new ATOM 0 HH21 ARG A 78 7.346 -4.648 -16.611 1.00 0.00 H new ATOM 0 HH22 ARG A 78 6.136 -3.900 -17.658 1.00 0.00 H new ATOM 1169 N ILE A 79 7.742 0.678 -14.151 1.00 0.00 N ATOM 1170 CA ILE A 79 6.462 1.005 -13.536 1.00 0.00 C ATOM 1171 C ILE A 79 5.340 0.146 -14.110 1.00 0.00 C ATOM 1172 O ILE A 79 5.221 -0.007 -15.325 1.00 0.00 O ATOM 1173 CB ILE A 79 6.107 2.491 -13.733 1.00 0.00 C ATOM 1174 CG1 ILE A 79 7.185 3.382 -13.113 1.00 0.00 C ATOM 1175 CG2 ILE A 79 4.746 2.796 -13.123 1.00 0.00 C ATOM 1176 CD1 ILE A 79 7.240 4.770 -13.712 1.00 0.00 C ATOM 0 H ILE A 79 7.686 0.441 -15.142 1.00 0.00 H new ATOM 0 HA ILE A 79 6.563 0.801 -12.470 1.00 0.00 H new ATOM 0 HB ILE A 79 6.060 2.699 -14.802 1.00 0.00 H new ATOM 0 HG12 ILE A 79 7.004 3.465 -12.041 1.00 0.00 H new ATOM 0 HG13 ILE A 79 8.156 2.903 -13.237 1.00 0.00 H new ATOM 0 HG21 ILE A 79 4.509 3.850 -13.270 1.00 0.00 H new ATOM 0 HG22 ILE A 79 3.985 2.182 -13.605 1.00 0.00 H new ATOM 0 HG23 ILE A 79 4.768 2.575 -12.056 1.00 0.00 H new ATOM 0 HD11 ILE A 79 8.027 5.346 -13.224 1.00 0.00 H new ATOM 0 HD12 ILE A 79 7.451 4.698 -14.779 1.00 0.00 H new ATOM 0 HD13 ILE A 79 6.282 5.268 -13.565 1.00 0.00 H new ATOM 1188 N GLY A 80 4.518 -0.411 -13.227 1.00 0.00 N ATOM 1189 CA GLY A 80 3.415 -1.247 -13.665 1.00 0.00 C ATOM 1190 C GLY A 80 3.322 -2.542 -12.882 1.00 0.00 C ATOM 1191 O GLY A 80 3.960 -2.693 -11.839 1.00 0.00 O ATOM 0 H GLY A 80 4.596 -0.299 -12.216 1.00 0.00 H new ATOM 0 HA2 GLY A 80 2.481 -0.695 -13.560 1.00 0.00 H new ATOM 0 HA3 GLY A 80 3.534 -1.474 -14.724 1.00 0.00 H new ATOM 1195 N LYS A 81 2.525 -3.479 -13.384 1.00 0.00 N ATOM 1196 CA LYS A 81 2.350 -4.768 -12.725 1.00 0.00 C ATOM 1197 C LYS A 81 3.414 -5.761 -13.182 1.00 0.00 C ATOM 1198 O LYS A 81 3.952 -6.491 -12.350 1.00 0.00 O ATOM 1199 CB LYS A 81 0.956 -5.328 -13.017 1.00 0.00 C ATOM 1200 CG LYS A 81 -0.166 -4.531 -12.375 1.00 0.00 C ATOM 1201 CD LYS A 81 -0.246 -4.786 -10.879 1.00 0.00 C ATOM 1202 CE LYS A 81 -1.375 -3.992 -10.238 1.00 0.00 C ATOM 1203 NZ LYS A 81 -2.677 -4.711 -10.326 1.00 0.00 N ATOM 0 H LYS A 81 1.990 -3.370 -14.245 1.00 0.00 H new ATOM 0 HA LYS A 81 2.456 -4.616 -11.651 1.00 0.00 H new ATOM 0 HB2 LYS A 81 0.802 -5.352 -14.096 1.00 0.00 H new ATOM 0 HB3 LYS A 81 0.906 -6.358 -12.665 1.00 0.00 H new ATOM 0 HG2 LYS A 81 -0.008 -3.468 -12.556 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -1.115 -4.796 -12.841 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -0.399 -5.850 -10.698 1.00 0.00 H new ATOM 0 HD3 LYS A 81 0.701 -4.516 -10.412 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -1.136 -3.800 -9.192 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -1.461 -3.022 -10.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 -3.421 -4.138 -9.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -2.918 -4.872 -11.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -2.602 -5.625 -9.836 1.00 0.00 H new TER 1217 LYS A 81 HETATM 1218 ZN ZN A 201 3.377 0.997 -0.109 1.00 0.00 ZN HETATM 1219 ZN ZN A 401 -1.159 2.655 -3.191 1.00 0.00 ZN HETATM 1220 ZN ZN A 601 16.789 -0.319 -2.620 1.00 0.00 ZN