USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 485 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 50 THR OG1 : rot 160:sc= -0.0698 USER MOD Set 1.2: A 52 ASN : amide:sc= -0.282 K(o=2.6,f=0.83!) USER MOD Set 1.3: A 55 SER OG : rot -57:sc= 1.75 USER MOD Set 1.4: A 60 LYS NZ :NH3+ -171:sc= 1.22 (180deg=0) USER MOD Set 2.1: A 9 ASN : amide:sc= -2.39! C(o=-2.4!,f=-5.6!) USER MOD Set 2.2: A 11 SER OG : rot 160:sc= -0.037 USER MOD Single : A 0 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 34:sc= 0.0105 USER MOD Single : A 8 GLN : amide:sc= -2.3! C(o=-2.3!,f=-3!) USER MOD Single : A -1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.436 F(o=-2,f=-0.44) USER MOD Single : A 17 LYS NZ :NH3+ -159:sc= 1.04 (180deg=0.76) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -2.53! C(o=-2.5!,f=-4!) USER MOD Single : A 29 ASN : amide:sc= -0.0856 K(o=-0.086,f=-1.1) USER MOD Single : A 32 ASN :FLIP amide:sc= -2.26 F(o=-3.6!,f=-2.3) USER MOD Single : A 34 ASN : amide:sc= 1.15 K(o=1.2,f=-0.0083) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 ASN :FLIP amide:sc= -2.53! C(o=-3.7!,f=-2.5!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -0.46 X(o=-0.46,f=0) USER MOD Single : A 47 LYS NZ :NH3+ 153:sc= -0.508 (180deg=-0.602) USER MOD Single : A 56 SER OG : rot -37:sc= 0.212 USER MOD Single : A 57 GLN :FLIP amide:sc= -6.27! C(o=-7.4!,f=-6.3!) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 61 ASN :FLIP amide:sc= -0.163 F(o=-1,f=-0.16) USER MOD Single : A 62 SER OG : rot 50:sc= 0.376 USER MOD Single : A 63 SER OG : rot 180:sc= 0.0169 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A -1 -12.745 12.241 18.725 1.00 0.00 N ATOM 2 CA GLY A -1 -12.129 12.829 17.502 1.00 0.00 C ATOM 3 C GLY A -1 -12.613 14.270 17.330 1.00 0.00 C ATOM 4 O GLY A -1 -13.359 14.580 16.402 1.00 0.00 O ATOM 0 H1 GLY A -1 -12.416 11.261 18.843 1.00 0.00 H new ATOM 0 H2 GLY A -1 -12.469 12.801 19.557 1.00 0.00 H new ATOM 0 H3 GLY A -1 -13.781 12.250 18.631 1.00 0.00 H new ATOM 0 HA2 GLY A -1 -11.042 12.806 17.582 1.00 0.00 H new ATOM 0 HA3 GLY A -1 -12.396 12.237 16.627 1.00 0.00 H new ATOM 10 N SER A 0 -12.188 15.145 18.230 1.00 0.00 N ATOM 11 CA SER A 0 -12.587 16.542 18.160 1.00 0.00 C ATOM 12 C SER A 0 -11.941 17.209 16.943 1.00 0.00 C ATOM 13 O SER A 0 -12.586 17.967 16.220 1.00 0.00 O ATOM 14 CB SER A 0 -12.159 17.264 19.433 1.00 0.00 C ATOM 15 OG SER A 0 -12.595 18.615 19.380 1.00 0.00 O ATOM 0 H SER A 0 -11.573 14.915 19.010 1.00 0.00 H new ATOM 0 HA SER A 0 -13.671 16.599 18.062 1.00 0.00 H new ATOM 0 HB2 SER A 0 -12.583 16.768 20.306 1.00 0.00 H new ATOM 0 HB3 SER A 0 -11.075 17.224 19.539 1.00 0.00 H new ATOM 0 HG SER A 0 -12.322 19.079 20.199 1.00 0.00 H new ATOM 21 N MET A 1 -10.668 16.919 16.725 1.00 0.00 N ATOM 22 CA MET A 1 -9.952 17.492 15.596 1.00 0.00 C ATOM 23 C MET A 1 -9.932 16.496 14.436 1.00 0.00 C ATOM 24 O MET A 1 -10.423 15.374 14.557 1.00 0.00 O ATOM 25 CB MET A 1 -8.523 17.828 16.011 1.00 0.00 C ATOM 26 CG MET A 1 -8.551 18.842 17.149 1.00 0.00 C ATOM 27 SD MET A 1 -6.856 19.234 17.648 1.00 0.00 S ATOM 28 CE MET A 1 -7.272 20.414 18.955 1.00 0.00 C ATOM 0 H MET A 1 -10.113 16.295 17.310 1.00 0.00 H new ATOM 0 HA MET A 1 -10.457 18.403 15.276 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.003 16.924 16.327 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.972 18.233 15.162 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.067 19.748 16.831 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.107 18.439 17.996 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.356 20.791 19.410 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.835 21.245 18.529 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.876 19.918 19.714 1.00 0.00 H new ATOM 38 N ALA A 2 -9.362 16.910 13.314 1.00 0.00 N ATOM 39 CA ALA A 2 -9.288 16.043 12.148 1.00 0.00 C ATOM 40 C ALA A 2 -7.906 15.397 12.059 1.00 0.00 C ATOM 41 O ALA A 2 -6.934 16.035 11.658 1.00 0.00 O ATOM 42 CB ALA A 2 -9.556 16.855 10.885 1.00 0.00 C ATOM 0 H ALA A 2 -8.947 17.833 13.187 1.00 0.00 H new ATOM 0 HA ALA A 2 -10.040 15.260 12.242 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -9.500 16.202 10.014 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -10.550 17.299 10.942 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -8.810 17.645 10.795 1.00 0.00 H new ATOM 48 N ASP A 3 -7.828 14.128 12.431 1.00 0.00 N ATOM 49 CA ASP A 3 -6.563 13.405 12.385 1.00 0.00 C ATOM 50 C ASP A 3 -6.478 12.575 11.101 1.00 0.00 C ATOM 51 O ASP A 3 -5.970 11.454 11.103 1.00 0.00 O ATOM 52 CB ASP A 3 -6.446 12.487 13.601 1.00 0.00 C ATOM 53 CG ASP A 3 -7.493 11.370 13.528 1.00 0.00 C ATOM 54 OD1 ASP A 3 -8.672 11.686 13.518 1.00 0.00 O ATOM 55 OD2 ASP A 3 -7.097 10.217 13.489 1.00 0.00 O ATOM 0 H ASP A 3 -8.620 13.579 12.766 1.00 0.00 H new ATOM 0 HA ASP A 3 -5.744 14.125 12.397 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -5.446 12.055 13.644 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -6.583 13.064 14.515 1.00 0.00 H new ATOM 60 N THR A 4 -6.976 13.131 10.007 1.00 0.00 N ATOM 61 CA THR A 4 -6.953 12.435 8.734 1.00 0.00 C ATOM 62 C THR A 4 -5.515 12.116 8.326 1.00 0.00 C ATOM 63 O THR A 4 -4.615 12.940 8.478 1.00 0.00 O ATOM 64 CB THR A 4 -7.608 13.312 7.674 1.00 0.00 C ATOM 65 OG1 THR A 4 -7.054 14.619 7.735 1.00 0.00 O ATOM 66 CG2 THR A 4 -9.110 13.381 7.927 1.00 0.00 C ATOM 0 H THR A 4 -7.399 14.059 9.977 1.00 0.00 H new ATOM 0 HA THR A 4 -7.501 11.498 8.828 1.00 0.00 H new ATOM 0 HB THR A 4 -7.428 12.887 6.687 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.109 14.562 7.987 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.578 14.008 7.169 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.533 12.378 7.880 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.294 13.806 8.914 1.00 0.00 H new ATOM 74 N ARG A 5 -5.309 10.917 7.802 1.00 0.00 N ATOM 75 CA ARG A 5 -3.982 10.507 7.371 1.00 0.00 C ATOM 76 C ARG A 5 -3.541 11.369 6.187 1.00 0.00 C ATOM 77 O ARG A 5 -4.151 11.335 5.121 1.00 0.00 O ATOM 78 CB ARG A 5 -4.005 9.041 6.954 1.00 0.00 C ATOM 79 CG ARG A 5 -4.408 8.173 8.142 1.00 0.00 C ATOM 80 CD ARG A 5 -4.595 6.734 7.675 1.00 0.00 C ATOM 81 NE ARG A 5 -4.959 5.886 8.801 1.00 0.00 N ATOM 82 CZ ARG A 5 -5.260 4.602 8.629 1.00 0.00 C ATOM 83 NH1 ARG A 5 -5.243 4.073 7.430 1.00 0.00 N ATOM 84 NH2 ARG A 5 -5.577 3.863 9.659 1.00 0.00 N ATOM 0 H ARG A 5 -6.038 10.216 7.666 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.280 10.635 8.195 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.707 8.898 6.132 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.022 8.741 6.590 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.643 8.219 8.917 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.332 8.547 8.583 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.371 6.689 6.910 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.675 6.369 7.218 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.984 6.284 9.740 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -4.998 4.647 6.623 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.475 3.088 7.304 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.593 4.271 10.594 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.808 2.878 9.528 1.00 0.00 H new ATOM 98 N ARG A 6 -2.488 12.144 6.383 1.00 0.00 N ATOM 99 CA ARG A 6 -1.992 13.007 5.324 1.00 0.00 C ATOM 100 C ARG A 6 -0.841 12.329 4.581 1.00 0.00 C ATOM 101 O ARG A 6 -0.887 12.160 3.364 1.00 0.00 O ATOM 102 CB ARG A 6 -1.513 14.323 5.920 1.00 0.00 C ATOM 103 CG ARG A 6 -2.683 15.017 6.608 1.00 0.00 C ATOM 104 CD ARG A 6 -2.200 16.307 7.256 1.00 0.00 C ATOM 105 NE ARG A 6 -3.312 16.974 7.916 1.00 0.00 N ATOM 106 CZ ARG A 6 -3.137 18.109 8.582 1.00 0.00 C ATOM 107 NH1 ARG A 6 -1.948 18.653 8.659 1.00 0.00 N ATOM 108 NH2 ARG A 6 -4.156 18.686 9.164 1.00 0.00 N ATOM 0 H ARG A 6 -1.964 12.194 7.257 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.800 13.199 4.618 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.711 14.141 6.635 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.104 14.963 5.138 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.468 15.234 5.883 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.117 14.360 7.361 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.414 16.089 7.979 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -1.766 16.963 6.502 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.244 16.562 7.866 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.152 18.205 8.206 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.818 19.525 9.172 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.083 18.264 9.106 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.024 19.558 9.676 1.00 0.00 H new ATOM 122 N ARG A 7 0.190 11.946 5.317 1.00 0.00 N ATOM 123 CA ARG A 7 1.338 11.295 4.708 1.00 0.00 C ATOM 124 C ARG A 7 1.032 9.805 4.484 1.00 0.00 C ATOM 125 O ARG A 7 0.400 9.439 3.496 1.00 0.00 O ATOM 126 CB ARG A 7 2.562 11.475 5.606 1.00 0.00 C ATOM 127 CG ARG A 7 3.807 10.958 4.893 1.00 0.00 C ATOM 128 CD ARG A 7 4.634 12.141 4.399 1.00 0.00 C ATOM 129 NE ARG A 7 5.885 11.667 3.826 1.00 0.00 N ATOM 130 CZ ARG A 7 6.818 12.516 3.402 1.00 0.00 C ATOM 131 NH1 ARG A 7 6.630 13.809 3.498 1.00 0.00 N ATOM 132 NH2 ARG A 7 7.928 12.055 2.886 1.00 0.00 N ATOM 0 H ARG A 7 0.256 12.073 6.327 1.00 0.00 H new ATOM 0 HA ARG A 7 1.550 11.749 3.740 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.687 12.528 5.859 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.419 10.937 6.543 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.399 10.343 5.571 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.522 10.323 4.054 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.072 12.702 3.653 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.838 12.823 5.224 1.00 0.00 H new ATOM 0 HE ARG A 7 6.050 10.663 3.748 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.765 14.170 3.900 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.349 14.455 3.171 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.076 11.049 2.810 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.646 12.702 2.560 1.00 0.00 H new ATOM 146 N GLN A 8 1.471 8.951 5.400 1.00 0.00 N ATOM 147 CA GLN A 8 1.220 7.524 5.272 1.00 0.00 C ATOM 148 C GLN A 8 1.511 6.841 6.611 1.00 0.00 C ATOM 149 O GLN A 8 0.603 6.614 7.417 1.00 0.00 O ATOM 150 CB GLN A 8 2.097 6.939 4.160 1.00 0.00 C ATOM 151 CG GLN A 8 1.536 5.596 3.691 1.00 0.00 C ATOM 152 CD GLN A 8 1.628 4.554 4.809 1.00 0.00 C ATOM 153 OE1 GLN A 8 0.693 4.372 5.590 1.00 0.00 O ATOM 154 NE2 GLN A 8 2.730 3.866 4.923 1.00 0.00 N ATOM 0 H GLN A 8 1.997 9.219 6.231 1.00 0.00 H new ATOM 0 HA GLN A 8 0.176 7.353 5.008 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.144 7.634 3.321 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.116 6.808 4.523 1.00 0.00 H new ATOM 0 HG2 GLN A 8 0.497 5.717 3.384 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.089 5.250 2.817 1.00 0.00 H new ATOM 0 HE21 GLN A 8 3.499 4.023 4.272 1.00 0.00 H new ATOM 0 HE22 GLN A 8 2.823 3.171 5.663 1.00 0.00 H new ATOM 163 N ASN A 9 2.776 6.536 6.861 1.00 0.00 N ATOM 164 CA ASN A 9 3.145 5.908 8.112 1.00 0.00 C ATOM 165 C ASN A 9 3.175 6.978 9.188 1.00 0.00 C ATOM 166 O ASN A 9 3.768 8.026 9.007 1.00 0.00 O ATOM 167 CB ASN A 9 4.525 5.257 8.002 1.00 0.00 C ATOM 168 CG ASN A 9 5.571 6.151 8.674 1.00 0.00 C ATOM 169 OD1 ASN A 9 6.172 7.019 8.041 1.00 0.00 O ATOM 170 ND2 ASN A 9 5.799 5.978 9.947 1.00 0.00 N ATOM 0 H ASN A 9 3.551 6.712 6.222 1.00 0.00 H new ATOM 0 HA ASN A 9 2.420 5.133 8.359 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.514 4.275 8.475 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.783 5.103 6.954 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.481 6.565 10.427 1.00 0.00 H new ATOM 0 HD22 ASN A 9 5.295 5.256 10.462 1.00 0.00 H new ATOM 177 N HIS A 10 2.526 6.720 10.297 1.00 0.00 N ATOM 178 CA HIS A 10 2.503 7.688 11.377 1.00 0.00 C ATOM 179 C HIS A 10 3.546 7.329 12.436 1.00 0.00 C ATOM 180 O HIS A 10 3.892 8.148 13.287 1.00 0.00 O ATOM 181 CB HIS A 10 1.111 7.740 11.971 1.00 0.00 C ATOM 182 CG HIS A 10 0.241 8.545 11.046 1.00 0.00 C ATOM 183 ND1 HIS A 10 -0.144 9.861 11.070 1.00 0.00 N flip ATOM 184 CD2 HIS A 10 -0.329 8.003 9.898 1.00 0.00 C flip ATOM 185 CE1 HIS A 10 -0.942 10.140 9.968 1.00 0.00 C flip ATOM 186 NE2 HIS A 10 -1.023 8.985 9.290 1.00 0.00 N flip ATOM 0 H HIS A 10 2.010 5.859 10.479 1.00 0.00 H new ATOM 0 HA HIS A 10 2.755 8.675 10.990 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.710 6.734 12.091 1.00 0.00 H new ATOM 0 HB3 HIS A 10 1.136 8.194 12.962 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.233 6.983 9.557 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.399 11.084 9.712 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -1.545 8.865 8.422 1.00 0.00 H new ATOM 195 N SER A 11 4.036 6.100 12.372 1.00 0.00 N ATOM 196 CA SER A 11 5.033 5.623 13.309 1.00 0.00 C ATOM 197 C SER A 11 6.197 6.610 13.422 1.00 0.00 C ATOM 198 O SER A 11 6.621 7.216 12.438 1.00 0.00 O ATOM 199 CB SER A 11 5.556 4.277 12.832 1.00 0.00 C ATOM 200 OG SER A 11 4.761 3.826 11.743 1.00 0.00 O ATOM 0 H SER A 11 3.754 5.412 11.673 1.00 0.00 H new ATOM 0 HA SER A 11 4.571 5.524 14.291 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.598 4.366 12.525 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.525 3.552 13.645 1.00 0.00 H new ATOM 0 HG SER A 11 5.257 3.153 11.233 1.00 0.00 H new ATOM 206 N CYS A 12 6.695 6.758 14.637 1.00 0.00 N ATOM 207 CA CYS A 12 7.795 7.656 14.916 1.00 0.00 C ATOM 208 C CYS A 12 9.053 7.283 14.100 1.00 0.00 C ATOM 209 O CYS A 12 9.133 6.208 13.502 1.00 0.00 O ATOM 210 CB CYS A 12 8.097 7.591 16.402 1.00 0.00 C ATOM 211 SG CYS A 12 8.932 6.039 16.784 1.00 0.00 S ATOM 0 H CYS A 12 6.347 6.258 15.455 1.00 0.00 H new ATOM 0 HA CYS A 12 7.512 8.668 14.627 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.724 8.434 16.693 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.173 7.669 16.975 1.00 0.00 H new ATOM 216 N ASP A 13 10.015 8.206 14.080 1.00 0.00 N ATOM 217 CA ASP A 13 11.279 8.051 13.343 1.00 0.00 C ATOM 218 C ASP A 13 11.861 6.626 13.353 1.00 0.00 C ATOM 219 O ASP A 13 12.107 6.044 12.300 1.00 0.00 O ATOM 220 CB ASP A 13 12.324 8.982 13.944 1.00 0.00 C ATOM 221 CG ASP A 13 12.523 10.196 13.043 1.00 0.00 C ATOM 222 OD1 ASP A 13 11.567 10.914 12.848 1.00 0.00 O ATOM 223 OD2 ASP A 13 13.630 10.382 12.566 1.00 0.00 O ATOM 0 H ASP A 13 9.942 9.093 14.579 1.00 0.00 H new ATOM 0 HA ASP A 13 11.043 8.291 12.306 1.00 0.00 H new ATOM 0 HB2 ASP A 13 12.008 9.304 14.936 1.00 0.00 H new ATOM 0 HB3 ASP A 13 13.268 8.451 14.066 1.00 0.00 H new ATOM 228 N PRO A 14 12.159 6.069 14.532 1.00 0.00 N ATOM 229 CA PRO A 14 12.792 4.751 14.654 1.00 0.00 C ATOM 230 C PRO A 14 11.977 3.589 14.077 1.00 0.00 C ATOM 231 O PRO A 14 12.545 2.648 13.526 1.00 0.00 O ATOM 232 CB PRO A 14 13.026 4.597 16.151 1.00 0.00 C ATOM 233 CG PRO A 14 12.000 5.508 16.792 1.00 0.00 C ATOM 234 CD PRO A 14 11.874 6.684 15.826 1.00 0.00 C ATOM 0 HA PRO A 14 13.707 4.707 14.063 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.892 3.563 16.469 1.00 0.00 H new ATOM 0 HB3 PRO A 14 14.040 4.886 16.426 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.045 4.999 16.924 1.00 0.00 H new ATOM 0 HG3 PRO A 14 12.324 5.838 17.779 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.878 7.126 15.854 1.00 0.00 H new ATOM 0 HD3 PRO A 14 12.582 7.479 16.061 1.00 0.00 H new ATOM 242 N CYS A 15 10.666 3.635 14.205 1.00 0.00 N ATOM 243 CA CYS A 15 9.848 2.558 13.690 1.00 0.00 C ATOM 244 C CYS A 15 9.652 2.690 12.184 1.00 0.00 C ATOM 245 O CYS A 15 9.812 1.721 11.449 1.00 0.00 O ATOM 246 CB CYS A 15 8.501 2.575 14.375 1.00 0.00 C ATOM 247 SG CYS A 15 8.731 2.320 16.140 1.00 0.00 S ATOM 0 H CYS A 15 10.152 4.393 14.653 1.00 0.00 H new ATOM 0 HA CYS A 15 10.357 1.615 13.890 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.000 3.526 14.195 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.861 1.795 13.963 1.00 0.00 H new ATOM 252 N ARG A 16 9.289 3.879 11.724 1.00 0.00 N ATOM 253 CA ARG A 16 9.067 4.076 10.301 1.00 0.00 C ATOM 254 C ARG A 16 10.280 3.578 9.507 1.00 0.00 C ATOM 255 O ARG A 16 10.133 2.961 8.453 1.00 0.00 O ATOM 256 CB ARG A 16 8.775 5.539 10.009 1.00 0.00 C ATOM 257 CG ARG A 16 10.047 6.349 10.095 1.00 0.00 C ATOM 258 CD ARG A 16 9.694 7.825 10.052 1.00 0.00 C ATOM 259 NE ARG A 16 8.810 8.098 8.927 1.00 0.00 N ATOM 260 CZ ARG A 16 9.245 8.073 7.669 1.00 0.00 C ATOM 261 NH1 ARG A 16 10.509 7.851 7.404 1.00 0.00 N ATOM 262 NH2 ARG A 16 8.404 8.289 6.690 1.00 0.00 N ATOM 0 H ARG A 16 9.145 4.706 12.303 1.00 0.00 H new ATOM 0 HA ARG A 16 8.198 3.496 9.990 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.337 5.639 9.016 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.043 5.921 10.720 1.00 0.00 H new ATOM 0 HG2 ARG A 16 10.581 6.116 11.016 1.00 0.00 H new ATOM 0 HG3 ARG A 16 10.712 6.096 9.269 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.210 8.118 10.984 1.00 0.00 H new ATOM 0 HD3 ARG A 16 10.602 8.421 9.963 1.00 0.00 H new ATOM 0 HE ARG A 16 7.830 8.314 9.108 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.170 7.695 8.165 1.00 0.00 H new ATOM 0 HH12 ARG A 16 10.832 7.834 6.437 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.422 8.475 6.893 1.00 0.00 H new ATOM 0 HH22 ARG A 16 8.731 8.271 5.724 1.00 0.00 H new ATOM 276 N LYS A 17 11.475 3.824 10.030 1.00 0.00 N ATOM 277 CA LYS A 17 12.691 3.370 9.370 1.00 0.00 C ATOM 278 C LYS A 17 12.767 1.840 9.389 1.00 0.00 C ATOM 279 O LYS A 17 13.106 1.208 8.390 1.00 0.00 O ATOM 280 CB LYS A 17 13.907 3.953 10.080 1.00 0.00 C ATOM 281 CG LYS A 17 13.881 5.473 9.962 1.00 0.00 C ATOM 282 CD LYS A 17 14.821 6.080 10.996 1.00 0.00 C ATOM 283 CE LYS A 17 14.513 7.568 11.142 1.00 0.00 C ATOM 284 NZ LYS A 17 15.304 8.135 12.270 1.00 0.00 N ATOM 0 H LYS A 17 11.627 4.331 10.902 1.00 0.00 H new ATOM 0 HA LYS A 17 12.677 3.709 8.334 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.905 3.658 11.129 1.00 0.00 H new ATOM 0 HB3 LYS A 17 14.823 3.559 9.640 1.00 0.00 H new ATOM 0 HG2 LYS A 17 14.182 5.776 8.959 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.867 5.843 10.115 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.701 5.576 11.955 1.00 0.00 H new ATOM 0 HD3 LYS A 17 15.858 5.939 10.690 1.00 0.00 H new ATOM 0 HE2 LYS A 17 14.754 8.092 10.217 1.00 0.00 H new ATOM 0 HE3 LYS A 17 13.448 7.713 11.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.857 9.014 12.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 15.336 7.449 13.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 16.272 8.339 11.948 1.00 0.00 H new ATOM 298 N GLY A 18 12.460 1.253 10.539 1.00 0.00 N ATOM 299 CA GLY A 18 12.509 -0.198 10.687 1.00 0.00 C ATOM 300 C GLY A 18 11.196 -0.867 10.248 1.00 0.00 C ATOM 301 O GLY A 18 10.970 -2.040 10.538 1.00 0.00 O ATOM 0 H GLY A 18 12.176 1.756 11.380 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.334 -0.595 10.095 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.714 -0.449 11.728 1.00 0.00 H new ATOM 305 N LYS A 19 10.344 -0.129 9.546 1.00 0.00 N ATOM 306 CA LYS A 19 9.080 -0.678 9.074 1.00 0.00 C ATOM 307 C LYS A 19 8.197 -1.125 10.247 1.00 0.00 C ATOM 308 O LYS A 19 7.516 -2.146 10.169 1.00 0.00 O ATOM 309 CB LYS A 19 9.348 -1.863 8.152 1.00 0.00 C ATOM 310 CG LYS A 19 8.560 -1.686 6.859 1.00 0.00 C ATOM 311 CD LYS A 19 8.707 -2.935 5.997 1.00 0.00 C ATOM 312 CE LYS A 19 7.966 -2.733 4.679 1.00 0.00 C ATOM 313 NZ LYS A 19 8.068 -3.972 3.856 1.00 0.00 N ATOM 0 H LYS A 19 10.505 0.846 9.292 1.00 0.00 H new ATOM 0 HA LYS A 19 8.551 0.103 8.528 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.414 -1.935 7.935 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.059 -2.792 8.643 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.508 -1.508 7.083 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.922 -0.813 6.317 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.761 -3.137 5.807 1.00 0.00 H new ATOM 0 HD3 LYS A 19 8.307 -3.802 6.523 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.919 -2.496 4.871 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.390 -1.888 4.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.563 -3.834 2.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.069 -4.179 3.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.644 -4.768 4.373 1.00 0.00 H new ATOM 327 N ARG A 20 8.196 -0.347 11.319 1.00 0.00 N ATOM 328 CA ARG A 20 7.383 -0.664 12.476 1.00 0.00 C ATOM 329 C ARG A 20 6.286 0.384 12.620 1.00 0.00 C ATOM 330 O ARG A 20 6.528 1.581 12.493 1.00 0.00 O ATOM 331 CB ARG A 20 8.236 -0.677 13.738 1.00 0.00 C ATOM 332 CG ARG A 20 9.408 -1.632 13.563 1.00 0.00 C ATOM 333 CD ARG A 20 10.154 -1.744 14.887 1.00 0.00 C ATOM 334 NE ARG A 20 11.451 -2.364 14.677 1.00 0.00 N ATOM 335 CZ ARG A 20 12.285 -2.571 15.690 1.00 0.00 C ATOM 336 NH1 ARG A 20 11.946 -2.231 16.908 1.00 0.00 N ATOM 337 NH2 ARG A 20 13.451 -3.120 15.469 1.00 0.00 N ATOM 0 H ARG A 20 8.749 0.506 11.409 1.00 0.00 H new ATOM 0 HA ARG A 20 6.942 -1.651 12.339 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.603 0.327 13.949 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.632 -0.982 14.592 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.052 -2.612 13.247 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.077 -1.269 12.783 1.00 0.00 H new ATOM 0 HD2 ARG A 20 10.282 -0.755 15.326 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.570 -2.334 15.594 1.00 0.00 H new ATOM 0 HE ARG A 20 11.726 -2.645 13.736 1.00 0.00 H new ATOM 0 HH11 ARG A 20 11.036 -1.804 17.084 1.00 0.00 H new ATOM 0 HH12 ARG A 20 12.591 -2.393 17.681 1.00 0.00 H new ATOM 0 HH21 ARG A 20 13.717 -3.388 14.521 1.00 0.00 H new ATOM 0 HH22 ARG A 20 14.094 -3.281 16.244 1.00 0.00 H new ATOM 351 N ARG A 21 5.085 -0.074 12.893 1.00 0.00 N ATOM 352 CA ARG A 21 3.968 0.825 13.072 1.00 0.00 C ATOM 353 C ARG A 21 3.668 0.913 14.560 1.00 0.00 C ATOM 354 O ARG A 21 3.466 -0.105 15.219 1.00 0.00 O ATOM 355 CB ARG A 21 2.749 0.291 12.342 1.00 0.00 C ATOM 356 CG ARG A 21 3.134 -0.108 10.922 1.00 0.00 C ATOM 357 CD ARG A 21 1.930 -0.731 10.228 1.00 0.00 C ATOM 358 NE ARG A 21 2.271 -1.067 8.852 1.00 0.00 N ATOM 359 CZ ARG A 21 1.403 -1.684 8.056 1.00 0.00 C ATOM 360 NH1 ARG A 21 0.215 -2.013 8.500 1.00 0.00 N ATOM 361 NH2 ARG A 21 1.739 -1.964 6.823 1.00 0.00 N ATOM 0 H ARG A 21 4.857 -1.063 12.996 1.00 0.00 H new ATOM 0 HA ARG A 21 4.212 1.809 12.671 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.342 -0.569 12.874 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.967 1.050 12.317 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.476 0.766 10.367 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.962 -0.816 10.943 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.614 -1.627 10.763 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.090 -0.037 10.245 1.00 0.00 H new ATOM 0 HE ARG A 21 3.194 -0.824 8.492 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.048 -1.796 9.461 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.446 -2.486 7.884 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.664 -1.709 6.476 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.076 -2.437 6.209 1.00 0.00 H new ATOM 375 N CYS A 22 3.655 2.117 15.094 1.00 0.00 N ATOM 376 CA CYS A 22 3.393 2.266 16.514 1.00 0.00 C ATOM 377 C CYS A 22 2.110 3.040 16.784 1.00 0.00 C ATOM 378 O CYS A 22 1.364 3.398 15.875 1.00 0.00 O ATOM 379 CB CYS A 22 4.557 2.958 17.213 1.00 0.00 C ATOM 380 SG CYS A 22 5.351 4.176 16.134 1.00 0.00 S ATOM 0 H CYS A 22 3.818 2.986 14.585 1.00 0.00 H new ATOM 0 HA CYS A 22 3.274 1.259 16.915 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.199 3.450 18.117 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.290 2.214 17.524 1.00 0.00 H new ATOM 385 N ASP A 23 1.876 3.283 18.063 1.00 0.00 N ATOM 386 CA ASP A 23 0.696 4.007 18.504 1.00 0.00 C ATOM 387 C ASP A 23 0.832 5.479 18.124 1.00 0.00 C ATOM 388 O ASP A 23 -0.152 6.140 17.802 1.00 0.00 O ATOM 389 CB ASP A 23 0.555 3.896 20.022 1.00 0.00 C ATOM 390 CG ASP A 23 1.216 2.611 20.531 1.00 0.00 C ATOM 391 OD1 ASP A 23 0.655 1.552 20.313 1.00 0.00 O ATOM 392 OD2 ASP A 23 2.288 2.710 21.113 1.00 0.00 O ATOM 0 H ASP A 23 2.493 2.987 18.819 1.00 0.00 H new ATOM 0 HA ASP A 23 -0.184 3.579 18.025 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.014 4.762 20.500 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.500 3.902 20.296 1.00 0.00 H new ATOM 397 N ALA A 24 2.065 5.976 18.181 1.00 0.00 N ATOM 398 CA ALA A 24 2.355 7.365 17.854 1.00 0.00 C ATOM 399 C ALA A 24 1.548 7.820 16.638 1.00 0.00 C ATOM 400 O ALA A 24 1.843 7.447 15.503 1.00 0.00 O ATOM 401 CB ALA A 24 3.842 7.510 17.551 1.00 0.00 C ATOM 0 H ALA A 24 2.883 5.431 18.453 1.00 0.00 H new ATOM 0 HA ALA A 24 2.080 7.986 18.706 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.064 8.549 17.306 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.422 7.212 18.424 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.105 6.873 16.706 1.00 0.00 H new ATOM 407 N PRO A 25 0.520 8.644 16.864 1.00 0.00 N ATOM 408 CA PRO A 25 -0.332 9.165 15.805 1.00 0.00 C ATOM 409 C PRO A 25 0.325 10.336 15.087 1.00 0.00 C ATOM 410 O PRO A 25 1.501 10.623 15.296 1.00 0.00 O ATOM 411 CB PRO A 25 -1.589 9.608 16.538 1.00 0.00 C ATOM 412 CG PRO A 25 -1.131 9.929 17.956 1.00 0.00 C ATOM 413 CD PRO A 25 0.142 9.115 18.195 1.00 0.00 C ATOM 0 HA PRO A 25 -0.532 8.426 15.029 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.036 10.480 16.061 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.344 8.822 16.536 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.937 10.996 18.069 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.901 9.667 18.681 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.928 9.726 18.640 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.039 8.283 18.876 1.00 0.00 H new ATOM 421 N GLU A 26 -0.441 11.028 14.263 1.00 0.00 N ATOM 422 CA GLU A 26 0.089 12.176 13.558 1.00 0.00 C ATOM 423 C GLU A 26 0.409 13.262 14.583 1.00 0.00 C ATOM 424 O GLU A 26 1.189 14.176 14.323 1.00 0.00 O ATOM 425 CB GLU A 26 -0.940 12.686 12.555 1.00 0.00 C ATOM 426 CG GLU A 26 -0.228 13.371 11.394 1.00 0.00 C ATOM 427 CD GLU A 26 -1.208 13.579 10.238 1.00 0.00 C ATOM 428 OE1 GLU A 26 -2.386 13.336 10.436 1.00 0.00 O ATOM 429 OE2 GLU A 26 -0.764 13.972 9.173 1.00 0.00 O ATOM 0 H GLU A 26 -1.420 10.817 14.068 1.00 0.00 H new ATOM 0 HA GLU A 26 0.993 11.901 13.014 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.544 11.857 12.186 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -1.620 13.385 13.041 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.176 14.330 11.718 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.616 12.765 11.064 1.00 0.00 H new ATOM 436 N ASN A 27 -0.210 13.146 15.751 1.00 0.00 N ATOM 437 CA ASN A 27 -0.006 14.103 16.812 1.00 0.00 C ATOM 438 C ASN A 27 0.628 13.434 18.031 1.00 0.00 C ATOM 439 O ASN A 27 0.062 13.452 19.118 1.00 0.00 O ATOM 440 CB ASN A 27 -1.351 14.680 17.205 1.00 0.00 C ATOM 441 CG ASN A 27 -1.406 16.161 16.858 1.00 0.00 C ATOM 442 OD1 ASN A 27 -0.394 16.860 16.854 1.00 0.00 O ATOM 443 ND2 ASN A 27 -2.570 16.670 16.590 1.00 0.00 N ATOM 0 H ASN A 27 -0.858 12.393 15.981 1.00 0.00 H new ATOM 0 HA ASN A 27 0.664 14.888 16.461 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -2.149 14.147 16.688 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.516 14.542 18.274 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -2.655 17.663 16.372 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.400 16.077 16.597 1.00 0.00 H new ATOM 450 N ARG A 28 1.807 12.859 17.858 1.00 0.00 N ATOM 451 CA ARG A 28 2.488 12.221 18.967 1.00 0.00 C ATOM 452 C ARG A 28 2.794 13.277 20.033 1.00 0.00 C ATOM 453 O ARG A 28 2.862 12.981 21.224 1.00 0.00 O ATOM 454 CB ARG A 28 3.770 11.570 18.462 1.00 0.00 C ATOM 455 CG ARG A 28 4.985 12.244 19.078 1.00 0.00 C ATOM 456 CD ARG A 28 6.216 11.943 18.237 1.00 0.00 C ATOM 457 NE ARG A 28 7.361 12.658 18.781 1.00 0.00 N ATOM 458 CZ ARG A 28 7.918 12.305 19.937 1.00 0.00 C ATOM 459 NH1 ARG A 28 7.508 11.236 20.577 1.00 0.00 N ATOM 460 NH2 ARG A 28 8.897 13.020 20.427 1.00 0.00 N ATOM 0 H ARG A 28 2.306 12.822 16.969 1.00 0.00 H new ATOM 0 HA ARG A 28 1.859 11.448 19.408 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.769 10.509 18.712 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.818 11.642 17.375 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.826 13.321 19.136 1.00 0.00 H new ATOM 0 HG3 ARG A 28 5.133 11.888 20.098 1.00 0.00 H new ATOM 0 HD2 ARG A 28 6.412 10.871 18.231 1.00 0.00 H new ATOM 0 HD3 ARG A 28 6.045 12.242 17.203 1.00 0.00 H new ATOM 0 HE ARG A 28 7.746 13.449 18.264 1.00 0.00 H new ATOM 0 HH11 ARG A 28 6.756 10.667 20.189 1.00 0.00 H new ATOM 0 HH12 ARG A 28 7.942 10.974 21.462 1.00 0.00 H new ATOM 0 HH21 ARG A 28 9.229 13.843 19.924 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.328 12.755 21.313 1.00 0.00 H new ATOM 474 N ASN A 29 2.944 14.522 19.593 1.00 0.00 N ATOM 475 CA ASN A 29 3.199 15.615 20.513 1.00 0.00 C ATOM 476 C ASN A 29 1.921 15.875 21.306 1.00 0.00 C ATOM 477 O ASN A 29 1.914 15.898 22.533 1.00 0.00 O ATOM 478 CB ASN A 29 3.596 16.864 19.733 1.00 0.00 C ATOM 479 CG ASN A 29 4.073 17.950 20.696 1.00 0.00 C ATOM 480 OD1 ASN A 29 3.295 18.511 21.465 1.00 0.00 O ATOM 481 ND2 ASN A 29 5.340 18.265 20.687 1.00 0.00 N ATOM 0 H ASN A 29 2.893 14.794 18.611 1.00 0.00 H new ATOM 0 HA ASN A 29 4.014 15.359 21.190 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.387 16.623 19.022 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.747 17.227 19.154 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.692 18.982 21.322 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.978 17.794 20.045 1.00 0.00 H new ATOM 488 N GLU A 30 0.829 16.030 20.583 1.00 0.00 N ATOM 489 CA GLU A 30 -0.461 16.242 21.208 1.00 0.00 C ATOM 490 C GLU A 30 -0.871 14.980 21.983 1.00 0.00 C ATOM 491 O GLU A 30 -1.754 15.016 22.838 1.00 0.00 O ATOM 492 CB GLU A 30 -1.489 16.548 20.122 1.00 0.00 C ATOM 493 CG GLU A 30 -2.209 17.845 20.453 1.00 0.00 C ATOM 494 CD GLU A 30 -3.235 17.599 21.559 1.00 0.00 C ATOM 495 OE1 GLU A 30 -4.158 16.837 21.324 1.00 0.00 O ATOM 496 OE2 GLU A 30 -3.080 18.175 22.622 1.00 0.00 O ATOM 0 H GLU A 30 0.810 16.013 19.563 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.406 17.079 21.904 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -0.996 16.631 19.153 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.207 15.731 20.046 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.490 18.600 20.772 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -2.705 18.234 19.564 1.00 0.00 H new ATOM 503 N ALA A 31 -0.221 13.863 21.669 1.00 0.00 N ATOM 504 CA ALA A 31 -0.520 12.602 22.320 1.00 0.00 C ATOM 505 C ALA A 31 0.102 12.559 23.709 1.00 0.00 C ATOM 506 O ALA A 31 -0.584 12.307 24.697 1.00 0.00 O ATOM 507 CB ALA A 31 0.025 11.452 21.475 1.00 0.00 C ATOM 0 H ALA A 31 0.516 13.811 20.966 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.601 12.504 22.420 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.199 10.504 21.963 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.441 11.472 20.490 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.104 11.559 21.368 1.00 0.00 H new ATOM 513 N ASN A 32 1.405 12.781 23.787 1.00 0.00 N ATOM 514 CA ASN A 32 2.072 12.732 25.073 1.00 0.00 C ATOM 515 C ASN A 32 1.488 13.773 26.026 1.00 0.00 C ATOM 516 O ASN A 32 1.379 13.529 27.227 1.00 0.00 O ATOM 517 CB ASN A 32 3.577 12.924 24.912 1.00 0.00 C ATOM 518 CG ASN A 32 3.907 14.382 24.605 1.00 0.00 C ATOM 519 OD1 ASN A 32 4.013 14.729 23.356 1.00 0.00 O flip ATOM 520 ND2 ASN A 32 4.055 15.210 25.503 1.00 0.00 N flip ATOM 0 H ASN A 32 2.008 12.992 22.992 1.00 0.00 H new ATOM 0 HA ASN A 32 1.903 11.746 25.505 1.00 0.00 H new ATOM 0 HB2 ASN A 32 4.087 12.615 25.824 1.00 0.00 H new ATOM 0 HB3 ASN A 32 3.946 12.286 24.109 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.969 14.925 26.479 1.00 0.00 H new ATOM 0 HD22 ASN A 32 4.263 16.181 25.272 1.00 0.00 H new ATOM 527 N GLU A 33 1.095 14.923 25.498 1.00 0.00 N ATOM 528 CA GLU A 33 0.509 15.950 26.341 1.00 0.00 C ATOM 529 C GLU A 33 -0.798 15.423 26.941 1.00 0.00 C ATOM 530 O GLU A 33 -1.106 15.658 28.109 1.00 0.00 O ATOM 531 CB GLU A 33 0.233 17.206 25.521 1.00 0.00 C ATOM 532 CG GLU A 33 -0.301 18.302 26.437 1.00 0.00 C ATOM 533 CD GLU A 33 -0.424 19.614 25.663 1.00 0.00 C ATOM 534 OE1 GLU A 33 -1.144 19.634 24.680 1.00 0.00 O ATOM 535 OE2 GLU A 33 0.207 20.577 26.067 1.00 0.00 O ATOM 0 H GLU A 33 1.169 15.164 24.510 1.00 0.00 H new ATOM 0 HA GLU A 33 1.204 16.201 27.142 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.146 17.541 25.029 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.491 16.989 24.735 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.273 18.013 26.836 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.367 18.433 27.289 1.00 0.00 H new ATOM 542 N ASN A 34 -1.560 14.706 26.125 1.00 0.00 N ATOM 543 CA ASN A 34 -2.829 14.144 26.566 1.00 0.00 C ATOM 544 C ASN A 34 -2.616 13.022 27.587 1.00 0.00 C ATOM 545 O ASN A 34 -3.341 12.924 28.576 1.00 0.00 O ATOM 546 CB ASN A 34 -3.575 13.596 25.357 1.00 0.00 C ATOM 547 CG ASN A 34 -4.608 14.616 24.883 1.00 0.00 C ATOM 548 OD1 ASN A 34 -5.683 14.752 25.464 1.00 0.00 O ATOM 549 ND2 ASN A 34 -4.312 15.352 23.852 1.00 0.00 N ATOM 0 H ASN A 34 -1.321 14.500 25.155 1.00 0.00 H new ATOM 0 HA ASN A 34 -3.410 14.932 27.046 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -2.872 13.376 24.553 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.068 12.659 25.616 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.975 16.051 23.517 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.417 15.230 23.378 1.00 0.00 H new ATOM 556 N GLY A 35 -1.634 12.172 27.337 1.00 0.00 N ATOM 557 CA GLY A 35 -1.363 11.058 28.244 1.00 0.00 C ATOM 558 C GLY A 35 -0.287 10.127 27.670 1.00 0.00 C ATOM 559 O GLY A 35 0.468 9.501 28.413 1.00 0.00 O ATOM 0 H GLY A 35 -1.016 12.226 26.527 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.037 11.443 29.210 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -2.280 10.495 28.418 1.00 0.00 H new ATOM 563 N TRP A 36 -0.226 10.049 26.348 1.00 0.00 N ATOM 564 CA TRP A 36 0.751 9.217 25.659 1.00 0.00 C ATOM 565 C TRP A 36 2.172 9.665 26.057 1.00 0.00 C ATOM 566 O TRP A 36 2.335 10.530 26.915 1.00 0.00 O ATOM 567 CB TRP A 36 0.506 9.401 24.164 1.00 0.00 C ATOM 568 CG TRP A 36 1.218 8.451 23.259 1.00 0.00 C ATOM 569 CD1 TRP A 36 0.887 7.161 23.040 1.00 0.00 C ATOM 570 CD2 TRP A 36 2.360 8.722 22.413 1.00 0.00 C ATOM 571 NE1 TRP A 36 1.769 6.631 22.111 1.00 0.00 N ATOM 572 CE2 TRP A 36 2.697 7.559 21.694 1.00 0.00 C ATOM 573 CE3 TRP A 36 3.121 9.873 22.223 1.00 0.00 C ATOM 574 CZ2 TRP A 36 3.766 7.544 20.797 1.00 0.00 C ATOM 575 CZ3 TRP A 36 4.196 9.865 21.327 1.00 0.00 C ATOM 576 CH2 TRP A 36 4.522 8.703 20.610 1.00 0.00 C ATOM 0 H TRP A 36 -0.851 10.559 25.724 1.00 0.00 H new ATOM 0 HA TRP A 36 0.654 8.164 25.925 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -0.565 9.314 23.979 1.00 0.00 H new ATOM 0 HB3 TRP A 36 0.795 10.416 23.892 1.00 0.00 H new ATOM 0 HD1 TRP A 36 0.072 6.631 23.510 1.00 0.00 H new ATOM 0 HE1 TRP A 36 1.735 5.668 21.776 1.00 0.00 H new ATOM 0 HE3 TRP A 36 2.881 10.774 22.768 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 4.007 6.643 20.252 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 4.781 10.762 21.186 1.00 0.00 H new ATOM 0 HH2 TRP A 36 5.352 8.705 19.919 1.00 0.00 H new ATOM 587 N VAL A 37 3.190 9.079 25.443 1.00 0.00 N ATOM 588 CA VAL A 37 4.561 9.432 25.746 1.00 0.00 C ATOM 589 C VAL A 37 5.494 8.428 25.071 1.00 0.00 C ATOM 590 O VAL A 37 5.898 7.433 25.667 1.00 0.00 O ATOM 591 CB VAL A 37 4.785 9.438 27.252 1.00 0.00 C ATOM 592 CG1 VAL A 37 4.303 8.126 27.870 1.00 0.00 C ATOM 593 CG2 VAL A 37 6.266 9.621 27.523 1.00 0.00 C ATOM 0 H VAL A 37 3.087 8.356 24.731 1.00 0.00 H new ATOM 0 HA VAL A 37 4.772 10.433 25.369 1.00 0.00 H new ATOM 0 HB VAL A 37 4.219 10.255 27.699 1.00 0.00 H new ATOM 0 HG11 VAL A 37 4.471 8.148 28.947 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.239 7.999 27.671 1.00 0.00 H new ATOM 0 HG13 VAL A 37 4.855 7.294 27.434 1.00 0.00 H new ATOM 0 HG21 VAL A 37 6.441 9.627 28.599 1.00 0.00 H new ATOM 0 HG22 VAL A 37 6.823 8.801 27.069 1.00 0.00 H new ATOM 0 HG23 VAL A 37 6.600 10.566 27.096 1.00 0.00 H new ATOM 603 N SER A 38 5.808 8.692 23.816 1.00 0.00 N ATOM 604 CA SER A 38 6.661 7.817 23.046 1.00 0.00 C ATOM 605 C SER A 38 5.940 6.500 22.783 1.00 0.00 C ATOM 606 O SER A 38 5.152 6.016 23.596 1.00 0.00 O ATOM 607 CB SER A 38 7.969 7.560 23.775 1.00 0.00 C ATOM 608 OG SER A 38 8.443 8.774 24.339 1.00 0.00 O ATOM 0 H SER A 38 5.480 9.514 23.308 1.00 0.00 H new ATOM 0 HA SER A 38 6.890 8.300 22.096 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.821 6.816 24.558 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.709 7.154 23.085 1.00 0.00 H new ATOM 0 HG SER A 38 9.286 8.608 24.811 1.00 0.00 H new ATOM 614 N CYS A 39 6.197 5.947 21.625 1.00 0.00 N ATOM 615 CA CYS A 39 5.571 4.713 21.222 1.00 0.00 C ATOM 616 C CYS A 39 6.169 3.530 21.980 1.00 0.00 C ATOM 617 O CYS A 39 7.266 3.610 22.533 1.00 0.00 O ATOM 618 CB CYS A 39 5.755 4.534 19.726 1.00 0.00 C ATOM 619 SG CYS A 39 7.463 4.065 19.351 1.00 0.00 S ATOM 0 H CYS A 39 6.842 6.337 20.938 1.00 0.00 H new ATOM 0 HA CYS A 39 4.507 4.754 21.457 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.072 3.768 19.358 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.504 5.460 19.209 1.00 0.00 H new ATOM 624 N SER A 40 5.423 2.438 22.012 1.00 0.00 N ATOM 625 CA SER A 40 5.860 1.241 22.713 1.00 0.00 C ATOM 626 C SER A 40 7.233 0.772 22.218 1.00 0.00 C ATOM 627 O SER A 40 8.018 0.232 22.992 1.00 0.00 O ATOM 628 CB SER A 40 4.833 0.131 22.509 1.00 0.00 C ATOM 629 OG SER A 40 5.258 -1.038 23.193 1.00 0.00 O ATOM 0 H SER A 40 4.512 2.355 21.561 1.00 0.00 H new ATOM 0 HA SER A 40 5.948 1.479 23.773 1.00 0.00 H new ATOM 0 HB2 SER A 40 3.859 0.449 22.881 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.715 -0.079 21.446 1.00 0.00 H new ATOM 0 HG SER A 40 4.598 -1.751 23.064 1.00 0.00 H new ATOM 635 N ASN A 41 7.525 0.972 20.941 1.00 0.00 N ATOM 636 CA ASN A 41 8.809 0.550 20.402 1.00 0.00 C ATOM 637 C ASN A 41 9.945 1.248 21.146 1.00 0.00 C ATOM 638 O ASN A 41 10.797 0.604 21.749 1.00 0.00 O ATOM 639 CB ASN A 41 8.893 0.898 18.923 1.00 0.00 C ATOM 640 CG ASN A 41 8.090 -0.100 18.090 1.00 0.00 C ATOM 641 OD1 ASN A 41 7.136 0.367 17.332 1.00 0.00 O flip ATOM 642 ND2 ASN A 41 8.335 -1.305 18.124 1.00 0.00 N flip ATOM 0 H ASN A 41 6.901 1.417 20.268 1.00 0.00 H new ATOM 0 HA ASN A 41 8.901 -0.529 20.528 1.00 0.00 H new ATOM 0 HB2 ASN A 41 8.513 1.906 18.759 1.00 0.00 H new ATOM 0 HB3 ASN A 41 9.934 0.894 18.601 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.084 -1.657 18.721 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.790 -1.953 17.555 1.00 0.00 H new ATOM 649 N CYS A 42 9.954 2.568 21.089 1.00 0.00 N ATOM 650 CA CYS A 42 10.995 3.338 21.755 1.00 0.00 C ATOM 651 C CYS A 42 11.080 2.983 23.239 1.00 0.00 C ATOM 652 O CYS A 42 12.162 2.818 23.772 1.00 0.00 O ATOM 653 CB CYS A 42 10.712 4.825 21.623 1.00 0.00 C ATOM 654 SG CYS A 42 11.022 5.356 19.929 1.00 0.00 S ATOM 0 H CYS A 42 9.260 3.127 20.594 1.00 0.00 H new ATOM 0 HA CYS A 42 11.943 3.094 21.276 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.677 5.033 21.896 1.00 0.00 H new ATOM 0 HB3 CYS A 42 11.343 5.387 22.312 1.00 0.00 H new ATOM 659 N LYS A 43 9.948 2.886 23.910 1.00 0.00 N ATOM 660 CA LYS A 43 9.966 2.564 25.332 1.00 0.00 C ATOM 661 C LYS A 43 10.383 1.103 25.565 1.00 0.00 C ATOM 662 O LYS A 43 10.802 0.735 26.661 1.00 0.00 O ATOM 663 CB LYS A 43 8.589 2.806 25.923 1.00 0.00 C ATOM 664 CG LYS A 43 8.414 4.299 26.152 1.00 0.00 C ATOM 665 CD LYS A 43 6.935 4.635 26.230 1.00 0.00 C ATOM 666 CE LYS A 43 6.264 3.779 27.298 1.00 0.00 C ATOM 667 NZ LYS A 43 4.805 4.079 27.328 1.00 0.00 N ATOM 0 H LYS A 43 9.020 3.021 23.508 1.00 0.00 H new ATOM 0 HA LYS A 43 10.697 3.207 25.822 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.817 2.434 25.249 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.480 2.264 26.862 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.913 4.596 27.074 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.882 4.858 25.342 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.805 5.692 26.464 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.462 4.462 25.263 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.425 2.722 27.086 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.708 3.980 28.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.346 3.496 28.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 4.662 5.085 27.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 4.388 3.866 26.400 1.00 0.00 H new ATOM 681 N ARG A 44 10.251 0.277 24.540 1.00 0.00 N ATOM 682 CA ARG A 44 10.600 -1.133 24.651 1.00 0.00 C ATOM 683 C ARG A 44 12.095 -1.355 24.396 1.00 0.00 C ATOM 684 O ARG A 44 12.790 -1.988 25.190 1.00 0.00 O ATOM 685 CB ARG A 44 9.788 -1.921 23.626 1.00 0.00 C ATOM 686 CG ARG A 44 10.457 -3.258 23.351 1.00 0.00 C ATOM 687 CD ARG A 44 9.571 -4.084 22.429 1.00 0.00 C ATOM 688 NE ARG A 44 8.413 -4.572 23.163 1.00 0.00 N ATOM 689 CZ ARG A 44 7.479 -5.311 22.573 1.00 0.00 C ATOM 690 NH1 ARG A 44 7.580 -5.619 21.304 1.00 0.00 N ATOM 691 NH2 ARG A 44 6.451 -5.729 23.263 1.00 0.00 N ATOM 0 H ARG A 44 9.905 0.556 23.622 1.00 0.00 H new ATOM 0 HA ARG A 44 10.374 -1.472 25.662 1.00 0.00 H new ATOM 0 HB2 ARG A 44 8.776 -2.081 23.997 1.00 0.00 H new ATOM 0 HB3 ARG A 44 9.702 -1.351 22.701 1.00 0.00 H new ATOM 0 HG2 ARG A 44 11.433 -3.102 22.892 1.00 0.00 H new ATOM 0 HG3 ARG A 44 10.626 -3.792 24.286 1.00 0.00 H new ATOM 0 HD2 ARG A 44 9.247 -3.478 21.582 1.00 0.00 H new ATOM 0 HD3 ARG A 44 10.136 -4.923 22.023 1.00 0.00 H new ATOM 0 HE ARG A 44 8.316 -4.342 24.152 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.379 -5.291 20.762 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.859 -6.187 20.858 1.00 0.00 H new ATOM 0 HH21 ARG A 44 6.368 -5.488 24.251 1.00 0.00 H new ATOM 0 HH22 ARG A 44 5.732 -6.296 22.814 1.00 0.00 H new ATOM 705 N TRP A 45 12.569 -0.846 23.275 1.00 0.00 N ATOM 706 CA TRP A 45 13.959 -1.002 22.892 1.00 0.00 C ATOM 707 C TRP A 45 14.789 0.187 23.371 1.00 0.00 C ATOM 708 O TRP A 45 16.011 0.194 23.234 1.00 0.00 O ATOM 709 CB TRP A 45 14.035 -1.078 21.374 1.00 0.00 C ATOM 710 CG TRP A 45 13.152 -2.133 20.787 1.00 0.00 C ATOM 711 CD1 TRP A 45 11.809 -2.156 20.905 1.00 0.00 C ATOM 712 CD2 TRP A 45 13.512 -3.300 19.992 1.00 0.00 C ATOM 713 NE1 TRP A 45 11.318 -3.257 20.249 1.00 0.00 N ATOM 714 CE2 TRP A 45 12.323 -3.997 19.666 1.00 0.00 C ATOM 715 CE3 TRP A 45 14.731 -3.825 19.525 1.00 0.00 C ATOM 716 CZ2 TRP A 45 12.339 -5.165 18.910 1.00 0.00 C ATOM 717 CZ3 TRP A 45 14.752 -5.004 18.760 1.00 0.00 C ATOM 718 CH2 TRP A 45 13.558 -5.673 18.454 1.00 0.00 C ATOM 0 H TRP A 45 12.007 -0.317 22.609 1.00 0.00 H new ATOM 0 HA TRP A 45 14.355 -1.910 23.348 1.00 0.00 H new ATOM 0 HB2 TRP A 45 13.760 -0.110 20.955 1.00 0.00 H new ATOM 0 HB3 TRP A 45 15.066 -1.272 21.079 1.00 0.00 H new ATOM 0 HD1 TRP A 45 11.214 -1.424 21.432 1.00 0.00 H new ATOM 0 HE1 TRP A 45 10.328 -3.498 20.199 1.00 0.00 H new ATOM 0 HE3 TRP A 45 15.657 -3.319 19.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 11.416 -5.675 18.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 15.693 -5.397 18.406 1.00 0.00 H new ATOM 0 HH2 TRP A 45 13.581 -6.579 17.867 1.00 0.00 H new ATOM 729 N ASN A 46 14.117 1.201 23.896 1.00 0.00 N ATOM 730 CA ASN A 46 14.800 2.402 24.351 1.00 0.00 C ATOM 731 C ASN A 46 15.491 3.031 23.145 1.00 0.00 C ATOM 732 O ASN A 46 16.716 3.108 23.074 1.00 0.00 O ATOM 733 CB ASN A 46 15.812 2.057 25.440 1.00 0.00 C ATOM 734 CG ASN A 46 15.093 1.872 26.775 1.00 0.00 C ATOM 735 OD1 ASN A 46 15.342 2.594 27.738 1.00 0.00 O ATOM 736 ND2 ASN A 46 14.207 0.926 26.866 1.00 0.00 N ATOM 0 H ASN A 46 13.104 1.216 24.017 1.00 0.00 H new ATOM 0 HA ASN A 46 14.088 3.107 24.780 1.00 0.00 H new ATOM 0 HB2 ASN A 46 16.348 1.145 25.176 1.00 0.00 H new ATOM 0 HB3 ASN A 46 16.555 2.850 25.523 1.00 0.00 H new ATOM 0 HD21 ASN A 46 13.709 0.776 27.744 1.00 0.00 H new ATOM 0 HD22 ASN A 46 14.009 0.333 26.060 1.00 0.00 H new ATOM 743 N LYS A 47 14.677 3.437 22.178 1.00 0.00 N ATOM 744 CA LYS A 47 15.180 4.014 20.946 1.00 0.00 C ATOM 745 C LYS A 47 15.150 5.554 21.005 1.00 0.00 C ATOM 746 O LYS A 47 15.834 6.159 21.828 1.00 0.00 O ATOM 747 CB LYS A 47 14.324 3.490 19.791 1.00 0.00 C ATOM 748 CG LYS A 47 14.166 1.976 19.934 1.00 0.00 C ATOM 749 CD LYS A 47 13.225 1.438 18.857 1.00 0.00 C ATOM 750 CE LYS A 47 13.862 1.617 17.483 1.00 0.00 C ATOM 751 NZ LYS A 47 12.913 1.157 16.427 1.00 0.00 N ATOM 0 H LYS A 47 13.660 3.375 22.228 1.00 0.00 H new ATOM 0 HA LYS A 47 16.220 3.723 20.797 1.00 0.00 H new ATOM 0 HB2 LYS A 47 13.347 3.973 19.798 1.00 0.00 H new ATOM 0 HB3 LYS A 47 14.792 3.731 18.836 1.00 0.00 H new ATOM 0 HG2 LYS A 47 15.139 1.492 19.851 1.00 0.00 H new ATOM 0 HG3 LYS A 47 13.774 1.736 20.922 1.00 0.00 H new ATOM 0 HD2 LYS A 47 13.016 0.384 19.037 1.00 0.00 H new ATOM 0 HD3 LYS A 47 12.271 1.964 18.898 1.00 0.00 H new ATOM 0 HE2 LYS A 47 14.119 2.664 17.324 1.00 0.00 H new ATOM 0 HE3 LYS A 47 14.790 1.049 17.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 13.107 1.665 15.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 13.033 0.135 16.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 11.937 1.350 16.730 1.00 0.00 H new ATOM 765 N ASP A 48 14.373 6.182 20.125 1.00 0.00 N ATOM 766 CA ASP A 48 14.292 7.632 20.089 1.00 0.00 C ATOM 767 C ASP A 48 12.978 8.069 19.446 1.00 0.00 C ATOM 768 O ASP A 48 12.871 8.159 18.223 1.00 0.00 O ATOM 769 CB ASP A 48 15.449 8.172 19.270 1.00 0.00 C ATOM 770 CG ASP A 48 15.412 9.700 19.269 1.00 0.00 C ATOM 771 OD1 ASP A 48 15.419 10.273 20.345 1.00 0.00 O ATOM 772 OD2 ASP A 48 15.373 10.271 18.192 1.00 0.00 O ATOM 0 H ASP A 48 13.794 5.708 19.432 1.00 0.00 H new ATOM 0 HA ASP A 48 14.338 8.019 21.107 1.00 0.00 H new ATOM 0 HB2 ASP A 48 16.395 7.822 19.684 1.00 0.00 H new ATOM 0 HB3 ASP A 48 15.390 7.797 18.248 1.00 0.00 H new ATOM 777 N CYS A 49 11.979 8.331 20.268 1.00 0.00 N ATOM 778 CA CYS A 49 10.684 8.744 19.753 1.00 0.00 C ATOM 779 C CYS A 49 10.721 10.195 19.281 1.00 0.00 C ATOM 780 O CYS A 49 10.725 11.121 20.089 1.00 0.00 O ATOM 781 CB CYS A 49 9.622 8.598 20.830 1.00 0.00 C ATOM 782 SG CYS A 49 8.125 7.950 20.064 1.00 0.00 S ATOM 0 H CYS A 49 12.036 8.267 21.284 1.00 0.00 H new ATOM 0 HA CYS A 49 10.441 8.103 18.906 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.968 7.926 21.616 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.422 9.561 21.299 1.00 0.00 H new ATOM 787 N THR A 50 10.732 10.385 17.971 1.00 0.00 N ATOM 788 CA THR A 50 10.744 11.728 17.414 1.00 0.00 C ATOM 789 C THR A 50 10.014 11.754 16.075 1.00 0.00 C ATOM 790 O THR A 50 9.928 10.744 15.379 1.00 0.00 O ATOM 791 CB THR A 50 12.179 12.209 17.224 1.00 0.00 C ATOM 792 OG1 THR A 50 12.177 13.447 16.524 1.00 0.00 O ATOM 793 CG2 THR A 50 12.968 11.177 16.428 1.00 0.00 C ATOM 0 H THR A 50 10.733 9.635 17.280 1.00 0.00 H new ATOM 0 HA THR A 50 10.233 12.393 18.111 1.00 0.00 H new ATOM 0 HB THR A 50 12.644 12.343 18.200 1.00 0.00 H new ATOM 0 HG1 THR A 50 13.027 13.910 16.676 1.00 0.00 H new ATOM 0 HG21 THR A 50 13.992 11.525 16.295 1.00 0.00 H new ATOM 0 HG22 THR A 50 12.974 10.229 16.966 1.00 0.00 H new ATOM 0 HG23 THR A 50 12.503 11.037 15.452 1.00 0.00 H new ATOM 801 N PHE A 51 9.525 12.924 15.708 1.00 0.00 N ATOM 802 CA PHE A 51 8.851 13.100 14.448 1.00 0.00 C ATOM 803 C PHE A 51 9.756 13.916 13.544 1.00 0.00 C ATOM 804 O PHE A 51 9.328 14.831 12.848 1.00 0.00 O ATOM 805 CB PHE A 51 7.515 13.792 14.670 1.00 0.00 C ATOM 806 CG PHE A 51 6.456 12.742 14.925 1.00 0.00 C ATOM 807 CD1 PHE A 51 6.811 11.389 14.987 1.00 0.00 C ATOM 808 CD2 PHE A 51 5.117 13.117 15.091 1.00 0.00 C ATOM 809 CE1 PHE A 51 5.841 10.419 15.213 1.00 0.00 C ATOM 810 CE2 PHE A 51 4.142 12.141 15.315 1.00 0.00 C ATOM 811 CZ PHE A 51 4.506 10.790 15.376 1.00 0.00 C ATOM 0 H PHE A 51 9.586 13.770 16.275 1.00 0.00 H new ATOM 0 HA PHE A 51 8.645 12.138 13.978 1.00 0.00 H new ATOM 0 HB2 PHE A 51 7.580 14.475 15.517 1.00 0.00 H new ATOM 0 HB3 PHE A 51 7.251 14.390 13.798 1.00 0.00 H new ATOM 0 HD1 PHE A 51 7.843 11.098 14.859 1.00 0.00 H new ATOM 0 HD2 PHE A 51 4.838 14.159 15.046 1.00 0.00 H new ATOM 0 HE1 PHE A 51 6.121 9.377 15.262 1.00 0.00 H new ATOM 0 HE2 PHE A 51 3.109 12.428 15.441 1.00 0.00 H new ATOM 0 HZ PHE A 51 3.753 10.035 15.549 1.00 0.00 H new ATOM 821 N ASN A 52 11.021 13.549 13.561 1.00 0.00 N ATOM 822 CA ASN A 52 12.008 14.208 12.742 1.00 0.00 C ATOM 823 C ASN A 52 11.678 13.973 11.281 1.00 0.00 C ATOM 824 O ASN A 52 11.893 14.837 10.436 1.00 0.00 O ATOM 825 CB ASN A 52 13.369 13.624 13.036 1.00 0.00 C ATOM 826 CG ASN A 52 14.077 14.443 14.103 1.00 0.00 C ATOM 827 OD1 ASN A 52 13.868 15.649 14.229 1.00 0.00 O ATOM 828 ND2 ASN A 52 14.931 13.832 14.865 1.00 0.00 N ATOM 0 H ASN A 52 11.388 12.792 14.138 1.00 0.00 H new ATOM 0 HA ASN A 52 12.009 15.277 12.957 1.00 0.00 H new ATOM 0 HB2 ASN A 52 13.264 12.592 13.370 1.00 0.00 H new ATOM 0 HB3 ASN A 52 13.968 13.605 12.126 1.00 0.00 H new ATOM 0 HD21 ASN A 52 15.440 14.352 15.580 1.00 0.00 H new ATOM 0 HD22 ASN A 52 15.094 12.832 14.749 1.00 0.00 H new ATOM 835 N TRP A 53 11.135 12.801 10.992 1.00 0.00 N ATOM 836 CA TRP A 53 10.763 12.487 9.641 1.00 0.00 C ATOM 837 C TRP A 53 9.788 13.547 9.188 1.00 0.00 C ATOM 838 O TRP A 53 9.864 14.045 8.074 1.00 0.00 O ATOM 839 CB TRP A 53 10.139 11.095 9.566 1.00 0.00 C ATOM 840 CG TRP A 53 8.848 10.903 10.317 1.00 0.00 C ATOM 841 CD1 TRP A 53 8.699 10.812 11.654 1.00 0.00 C ATOM 842 CD2 TRP A 53 7.527 10.731 9.774 1.00 0.00 C ATOM 843 NE1 TRP A 53 7.370 10.580 11.948 1.00 0.00 N ATOM 844 CE2 TRP A 53 6.601 10.524 10.816 1.00 0.00 C ATOM 845 CE3 TRP A 53 7.076 10.740 8.469 1.00 0.00 C ATOM 846 CZ2 TRP A 53 5.250 10.322 10.544 1.00 0.00 C ATOM 847 CZ3 TRP A 53 5.728 10.548 8.190 1.00 0.00 C ATOM 848 CH2 TRP A 53 4.813 10.337 9.220 1.00 0.00 C ATOM 0 H TRP A 53 10.948 12.065 11.673 1.00 0.00 H new ATOM 0 HA TRP A 53 11.638 12.477 8.990 1.00 0.00 H new ATOM 0 HB2 TRP A 53 9.964 10.854 8.517 1.00 0.00 H new ATOM 0 HB3 TRP A 53 10.865 10.374 9.942 1.00 0.00 H new ATOM 0 HD1 TRP A 53 9.493 10.906 12.380 1.00 0.00 H new ATOM 0 HE1 TRP A 53 7.005 10.464 12.893 1.00 0.00 H new ATOM 0 HE3 TRP A 53 7.775 10.897 7.661 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 4.549 10.156 11.349 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.386 10.562 7.166 1.00 0.00 H new ATOM 0 HH2 TRP A 53 3.768 10.185 8.993 1.00 0.00 H new ATOM 859 N LEU A 54 8.898 13.897 10.096 1.00 0.00 N ATOM 860 CA LEU A 54 7.897 14.922 9.851 1.00 0.00 C ATOM 861 C LEU A 54 8.537 16.301 9.707 1.00 0.00 C ATOM 862 O LEU A 54 8.086 17.136 8.925 1.00 0.00 O ATOM 863 CB LEU A 54 6.962 14.926 11.036 1.00 0.00 C ATOM 864 CG LEU A 54 6.358 13.550 11.131 1.00 0.00 C ATOM 865 CD1 LEU A 54 5.351 13.496 12.245 1.00 0.00 C ATOM 866 CD2 LEU A 54 5.660 13.233 9.823 1.00 0.00 C ATOM 0 H LEU A 54 8.847 13.480 11.025 1.00 0.00 H new ATOM 0 HA LEU A 54 7.369 14.705 8.922 1.00 0.00 H new ATOM 0 HB2 LEU A 54 7.501 15.174 11.951 1.00 0.00 H new ATOM 0 HB3 LEU A 54 6.185 15.680 10.910 1.00 0.00 H new ATOM 0 HG LEU A 54 7.148 12.826 11.331 1.00 0.00 H new ATOM 0 HD11 LEU A 54 4.923 12.495 12.301 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.840 13.735 13.189 1.00 0.00 H new ATOM 0 HD13 LEU A 54 4.558 14.219 12.054 1.00 0.00 H new ATOM 0 HD21 LEU A 54 5.218 12.238 9.878 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.877 13.969 9.641 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.383 13.264 9.008 1.00 0.00 H new ATOM 878 N SER A 55 9.569 16.535 10.487 1.00 0.00 N ATOM 879 CA SER A 55 10.248 17.823 10.463 1.00 0.00 C ATOM 880 C SER A 55 11.092 17.977 9.190 1.00 0.00 C ATOM 881 O SER A 55 11.283 19.080 8.687 1.00 0.00 O ATOM 882 CB SER A 55 11.134 17.950 11.699 1.00 0.00 C ATOM 883 OG SER A 55 12.451 17.506 11.398 1.00 0.00 O ATOM 0 H SER A 55 9.959 15.859 11.144 1.00 0.00 H new ATOM 0 HA SER A 55 9.498 18.614 10.466 1.00 0.00 H new ATOM 0 HB2 SER A 55 11.158 18.987 12.035 1.00 0.00 H new ATOM 0 HB3 SER A 55 10.720 17.360 12.516 1.00 0.00 H new ATOM 0 HG SER A 55 12.418 16.584 11.069 1.00 0.00 H new ATOM 889 N SER A 56 11.596 16.872 8.675 1.00 0.00 N ATOM 890 CA SER A 56 12.415 16.912 7.474 1.00 0.00 C ATOM 891 C SER A 56 11.541 17.066 6.222 1.00 0.00 C ATOM 892 O SER A 56 12.048 17.266 5.121 1.00 0.00 O ATOM 893 CB SER A 56 13.232 15.630 7.377 1.00 0.00 C ATOM 894 OG SER A 56 14.247 15.787 6.395 1.00 0.00 O ATOM 0 H SER A 56 11.455 15.940 9.065 1.00 0.00 H new ATOM 0 HA SER A 56 13.082 17.772 7.534 1.00 0.00 H new ATOM 0 HB2 SER A 56 13.679 15.397 8.343 1.00 0.00 H new ATOM 0 HB3 SER A 56 12.585 14.793 7.116 1.00 0.00 H new ATOM 0 HG SER A 56 13.898 16.313 5.645 1.00 0.00 H new ATOM 900 N GLN A 57 10.228 16.982 6.394 1.00 0.00 N ATOM 901 CA GLN A 57 9.317 17.125 5.270 1.00 0.00 C ATOM 902 C GLN A 57 9.092 18.605 4.995 1.00 0.00 C ATOM 903 O GLN A 57 9.888 19.451 5.397 1.00 0.00 O ATOM 904 CB GLN A 57 7.982 16.454 5.587 1.00 0.00 C ATOM 905 CG GLN A 57 8.233 15.237 6.458 1.00 0.00 C ATOM 906 CD GLN A 57 6.936 14.495 6.740 1.00 0.00 C ATOM 907 OE1 GLN A 57 7.015 13.212 6.940 1.00 0.00 O flip ATOM 908 NE2 GLN A 57 5.858 15.082 6.800 1.00 0.00 N flip ATOM 0 H GLN A 57 9.775 16.817 7.293 1.00 0.00 H new ATOM 0 HA GLN A 57 9.751 16.648 4.391 1.00 0.00 H new ATOM 0 HB2 GLN A 57 7.322 17.154 6.100 1.00 0.00 H new ATOM 0 HB3 GLN A 57 7.481 16.160 4.665 1.00 0.00 H new ATOM 0 HG2 GLN A 57 8.938 14.570 5.963 1.00 0.00 H new ATOM 0 HG3 GLN A 57 8.692 15.545 7.397 1.00 0.00 H new ATOM 0 HE21 GLN A 57 5.816 16.089 6.640 1.00 0.00 H new ATOM 0 HE22 GLN A 57 5.005 14.563 7.010 1.00 0.00 H new ATOM 917 N ARG A 58 7.990 18.918 4.337 1.00 0.00 N ATOM 918 CA ARG A 58 7.672 20.300 4.051 1.00 0.00 C ATOM 919 C ARG A 58 6.926 20.927 5.236 1.00 0.00 C ATOM 920 O ARG A 58 6.294 21.972 5.093 1.00 0.00 O ATOM 921 CB ARG A 58 6.815 20.378 2.795 1.00 0.00 C ATOM 922 CG ARG A 58 7.559 19.716 1.639 1.00 0.00 C ATOM 923 CD ARG A 58 6.799 19.954 0.339 1.00 0.00 C ATOM 924 NE ARG A 58 6.790 21.375 0.025 1.00 0.00 N ATOM 925 CZ ARG A 58 6.219 21.835 -1.085 1.00 0.00 C ATOM 926 NH1 ARG A 58 5.649 21.009 -1.927 1.00 0.00 N ATOM 927 NH2 ARG A 58 6.229 23.118 -1.336 1.00 0.00 N ATOM 0 H ARG A 58 7.309 18.240 3.995 1.00 0.00 H new ATOM 0 HA ARG A 58 8.597 20.853 3.889 1.00 0.00 H new ATOM 0 HB2 ARG A 58 5.859 19.881 2.961 1.00 0.00 H new ATOM 0 HB3 ARG A 58 6.595 21.418 2.554 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.568 20.122 1.562 1.00 0.00 H new ATOM 0 HG3 ARG A 58 7.659 18.646 1.823 1.00 0.00 H new ATOM 0 HD2 ARG A 58 7.266 19.396 -0.473 1.00 0.00 H new ATOM 0 HD3 ARG A 58 5.777 19.587 0.432 1.00 0.00 H new ATOM 0 HE ARG A 58 7.231 22.032 0.669 1.00 0.00 H new ATOM 0 HH11 ARG A 58 5.641 20.008 -1.733 1.00 0.00 H new ATOM 0 HH12 ARG A 58 5.213 21.367 -2.777 1.00 0.00 H new ATOM 0 HH21 ARG A 58 6.674 23.762 -0.682 1.00 0.00 H new ATOM 0 HH22 ARG A 58 5.792 23.475 -2.186 1.00 0.00 H new ATOM 941 N SER A 59 7.007 20.299 6.410 1.00 0.00 N ATOM 942 CA SER A 59 6.341 20.836 7.582 1.00 0.00 C ATOM 943 C SER A 59 7.281 21.820 8.272 1.00 0.00 C ATOM 944 O SER A 59 7.108 23.034 8.177 1.00 0.00 O ATOM 945 CB SER A 59 5.965 19.705 8.531 1.00 0.00 C ATOM 946 OG SER A 59 5.185 18.746 7.832 1.00 0.00 O ATOM 0 H SER A 59 7.520 19.432 6.567 1.00 0.00 H new ATOM 0 HA SER A 59 5.427 21.352 7.287 1.00 0.00 H new ATOM 0 HB2 SER A 59 6.864 19.237 8.932 1.00 0.00 H new ATOM 0 HB3 SER A 59 5.405 20.098 9.379 1.00 0.00 H new ATOM 0 HG SER A 59 4.943 18.016 8.439 1.00 0.00 H new ATOM 952 N LYS A 60 8.295 21.291 8.937 1.00 0.00 N ATOM 953 CA LYS A 60 9.268 22.140 9.598 1.00 0.00 C ATOM 954 C LYS A 60 10.117 22.821 8.528 1.00 0.00 C ATOM 955 O LYS A 60 10.159 24.046 8.435 1.00 0.00 O ATOM 956 CB LYS A 60 10.158 21.310 10.517 1.00 0.00 C ATOM 957 CG LYS A 60 11.172 22.217 11.210 1.00 0.00 C ATOM 958 CD LYS A 60 12.334 21.377 11.728 1.00 0.00 C ATOM 959 CE LYS A 60 13.209 20.940 10.556 1.00 0.00 C ATOM 960 NZ LYS A 60 14.065 19.789 10.967 1.00 0.00 N ATOM 0 H LYS A 60 8.464 20.290 9.032 1.00 0.00 H new ATOM 0 HA LYS A 60 8.755 22.887 10.204 1.00 0.00 H new ATOM 0 HB2 LYS A 60 9.549 20.795 11.260 1.00 0.00 H new ATOM 0 HB3 LYS A 60 10.676 20.543 9.942 1.00 0.00 H new ATOM 0 HG2 LYS A 60 11.537 22.972 10.513 1.00 0.00 H new ATOM 0 HG3 LYS A 60 10.697 22.748 12.035 1.00 0.00 H new ATOM 0 HD2 LYS A 60 12.924 21.953 12.441 1.00 0.00 H new ATOM 0 HD3 LYS A 60 11.957 20.503 12.259 1.00 0.00 H new ATOM 0 HE2 LYS A 60 12.584 20.656 9.709 1.00 0.00 H new ATOM 0 HE3 LYS A 60 13.834 21.770 10.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 14.764 19.593 10.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 14.559 20.022 11.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 13.470 18.949 11.114 1.00 0.00 H new ATOM 974 N ASN A 61 10.780 22.014 7.709 1.00 0.00 N ATOM 975 CA ASN A 61 11.605 22.553 6.638 1.00 0.00 C ATOM 976 C ASN A 61 10.722 23.263 5.612 1.00 0.00 C ATOM 977 O ASN A 61 9.692 22.735 5.193 1.00 0.00 O ATOM 978 CB ASN A 61 12.376 21.428 5.960 1.00 0.00 C ATOM 979 CG ASN A 61 13.678 21.162 6.713 1.00 0.00 C ATOM 980 OD1 ASN A 61 13.704 20.179 7.567 1.00 0.00 O flip ATOM 981 ND2 ASN A 61 14.671 21.867 6.539 1.00 0.00 N flip ATOM 0 H ASN A 61 10.763 20.996 7.765 1.00 0.00 H new ATOM 0 HA ASN A 61 12.312 23.267 7.060 1.00 0.00 H new ATOM 0 HB2 ASN A 61 11.769 20.523 5.935 1.00 0.00 H new ATOM 0 HB3 ASN A 61 12.592 21.696 4.926 1.00 0.00 H new ATOM 0 HD21 ASN A 61 14.640 22.634 5.868 1.00 0.00 H new ATOM 0 HD22 ASN A 61 15.525 21.684 7.066 1.00 0.00 H new ATOM 988 N SER A 62 11.127 24.458 5.214 1.00 0.00 N ATOM 989 CA SER A 62 10.364 25.221 4.241 1.00 0.00 C ATOM 990 C SER A 62 11.287 26.175 3.483 1.00 0.00 C ATOM 991 O SER A 62 11.544 27.293 3.926 1.00 0.00 O ATOM 992 CB SER A 62 9.272 26.010 4.954 1.00 0.00 C ATOM 993 OG SER A 62 9.835 26.700 6.062 1.00 0.00 O ATOM 0 H SER A 62 11.974 24.918 5.547 1.00 0.00 H new ATOM 0 HA SER A 62 9.906 24.536 3.528 1.00 0.00 H new ATOM 0 HB2 SER A 62 8.812 26.719 4.266 1.00 0.00 H new ATOM 0 HB3 SER A 62 8.484 25.337 5.293 1.00 0.00 H new ATOM 0 HG SER A 62 10.634 27.188 5.772 1.00 0.00 H new ATOM 999 N SER A 63 11.783 25.724 2.341 1.00 0.00 N ATOM 1000 CA SER A 63 12.675 26.545 1.537 1.00 0.00 C ATOM 1001 C SER A 63 11.876 27.314 0.483 1.00 0.00 C ATOM 1002 O SER A 63 10.666 27.158 0.456 1.00 0.00 O ATOM 1003 CB SER A 63 13.705 25.653 0.854 1.00 0.00 C ATOM 1004 OG SER A 63 13.039 24.597 0.174 1.00 0.00 O ATOM 1005 OXT SER A 63 12.487 28.043 -0.279 1.00 0.00 O ATOM 0 H SER A 63 11.585 24.802 1.953 1.00 0.00 H new ATOM 0 HA SER A 63 13.183 27.261 2.183 1.00 0.00 H new ATOM 0 HB2 SER A 63 14.298 26.237 0.150 1.00 0.00 H new ATOM 0 HB3 SER A 63 14.396 25.246 1.592 1.00 0.00 H new ATOM 0 HG SER A 63 13.700 24.024 -0.267 1.00 0.00 H new TER 1011 SER A 63 HETATM 1012 ZN ZN A 64 7.536 4.137 16.994 1.00 0.00 ZN HETATM 1013 ZN ZN A 65 8.897 5.937 19.136 1.00 0.00 ZN