USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 391 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 47 HIS : no HE2:sc= -19.9! C(o=-21!,f=-38!) USER MOD Set 1.2: A 51 MET CE :methyl 140:sc= -1.37 (180deg=-1.71!) USER MOD Set 2.1: A 28 TYR OH : rot 165:sc= 0.0392 USER MOD Set 2.2: A 36 LYS NZ :NH3+ -159:sc= 1.29 (180deg=-0.23) USER MOD Single : A 19 GLN : amide:sc= -1.51 K(o=-1.5,f=-0.85) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -2.47 K(o=-2.5,f=-9.3!) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.0069) USER MOD Single : A 34 SER OG : rot -53:sc= 0.964 USER MOD Single : A 38 HIS : no HD1:sc= -2.61! C(o=-2.6!,f=-2.2!) USER MOD Single : A 40 SER OG : rot 170:sc= -1.26 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= 0.00582 X(o=0.0058,f=0) USER MOD Single : A 52 MET CE :methyl 159:sc= -14.4! (180deg=-17.6!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.421 K(o=-0.42,f=-2.5!) USER MOD Single : A 58 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 ASN : amide:sc= -0.299 K(o=-0.3,f=-3!) USER MOD Single : A 66 CYS SG : rot -150:sc= -0.738 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 15 9.378 -3.682 -6.900 1.00 0.00 N ATOM 2 CA LEU A 15 8.667 -4.739 -7.598 1.00 0.00 C ATOM 3 C LEU A 15 7.476 -5.192 -6.752 1.00 0.00 C ATOM 4 O LEU A 15 6.329 -5.093 -7.186 1.00 0.00 O ATOM 5 CB LEU A 15 9.623 -5.874 -7.970 1.00 0.00 C ATOM 6 CG LEU A 15 10.334 -5.738 -9.318 1.00 0.00 C ATOM 7 CD1 LEU A 15 9.328 -5.740 -10.471 1.00 0.00 C ATOM 8 CD2 LEU A 15 11.230 -4.499 -9.342 1.00 0.00 C ATOM 0 HA LEU A 15 8.266 -4.369 -8.542 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.379 -5.956 -7.189 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.063 -6.809 -7.970 1.00 0.00 H new ATOM 0 HG LEU A 15 10.980 -6.606 -9.453 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.859 -5.642 -11.418 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.768 -6.675 -10.464 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.639 -4.904 -10.354 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.724 -4.426 -10.311 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.624 -3.608 -9.175 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.982 -4.578 -8.557 1.00 0.00 H new ATOM 19 N ARG A 16 7.788 -5.677 -5.560 1.00 0.00 N ATOM 20 CA ARG A 16 6.758 -6.145 -4.649 1.00 0.00 C ATOM 21 C ARG A 16 6.050 -4.958 -3.992 1.00 0.00 C ATOM 22 O ARG A 16 4.835 -4.977 -3.810 1.00 0.00 O ATOM 23 CB ARG A 16 7.350 -7.043 -3.560 1.00 0.00 C ATOM 24 CG ARG A 16 6.281 -7.963 -2.966 1.00 0.00 C ATOM 25 CD ARG A 16 6.918 -9.170 -2.275 1.00 0.00 C ATOM 26 NE ARG A 16 6.609 -10.406 -3.027 1.00 0.00 N ATOM 27 CZ ARG A 16 6.620 -11.643 -2.488 1.00 0.00 C ATOM 28 NH1 ARG A 16 6.924 -11.819 -1.185 1.00 0.00 N ATOM 29 NH2 ARG A 16 6.327 -12.678 -3.253 1.00 0.00 N ATOM 0 H ARG A 16 8.740 -5.756 -5.204 1.00 0.00 H new ATOM 0 HA ARG A 16 6.041 -6.724 -5.231 1.00 0.00 H new ATOM 0 HB2 ARG A 16 8.159 -7.642 -3.978 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.784 -6.427 -2.772 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.675 -7.408 -2.250 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.610 -8.303 -3.755 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.998 -9.034 -2.210 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.546 -9.253 -1.254 1.00 0.00 H new ATOM 0 HE ARG A 16 6.373 -10.318 -4.015 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.148 -11.014 -0.600 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.930 -12.757 -0.785 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.097 -12.536 -4.236 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.331 -13.620 -2.861 1.00 0.00 H new ATOM 39 N GLU A 17 6.844 -3.952 -3.653 1.00 0.00 N ATOM 40 CA GLU A 17 6.310 -2.758 -3.020 1.00 0.00 C ATOM 41 C GLU A 17 5.669 -1.844 -4.066 1.00 0.00 C ATOM 42 O GLU A 17 5.036 -0.848 -3.720 1.00 0.00 O ATOM 43 CB GLU A 17 7.399 -2.019 -2.240 1.00 0.00 C ATOM 44 CG GLU A 17 7.574 -2.617 -0.842 1.00 0.00 C ATOM 45 CD GLU A 17 8.778 -3.560 -0.798 1.00 0.00 C ATOM 46 OE1 GLU A 17 9.872 -3.190 -1.247 1.00 0.00 O ATOM 47 OE2 GLU A 17 8.547 -4.716 -0.272 1.00 0.00 O ATOM 0 H GLU A 17 7.853 -3.940 -3.805 1.00 0.00 H new ATOM 0 HA GLU A 17 5.540 -3.060 -2.310 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.342 -2.074 -2.784 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.140 -0.963 -2.158 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.707 -1.817 -0.114 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.672 -3.159 -0.559 1.00 0.00 H new ATOM 53 N ARG A 18 5.854 -2.216 -5.324 1.00 0.00 N ATOM 54 CA ARG A 18 5.302 -1.443 -6.422 1.00 0.00 C ATOM 55 C ARG A 18 3.901 -1.946 -6.774 1.00 0.00 C ATOM 56 O ARG A 18 3.018 -1.154 -7.104 1.00 0.00 O ATOM 57 CB ARG A 18 6.193 -1.531 -7.662 1.00 0.00 C ATOM 58 CG ARG A 18 6.974 -0.233 -7.870 1.00 0.00 C ATOM 59 CD ARG A 18 7.407 -0.080 -9.330 1.00 0.00 C ATOM 60 NE ARG A 18 8.759 -0.650 -9.519 1.00 0.00 N ATOM 61 CZ ARG A 18 9.539 -0.408 -10.594 1.00 0.00 C ATOM 62 NH1 ARG A 18 9.106 0.398 -11.588 1.00 0.00 N ATOM 63 NH2 ARG A 18 10.731 -0.971 -10.661 1.00 0.00 N ATOM 0 H ARG A 18 6.379 -3.043 -5.607 1.00 0.00 H new ATOM 0 HA ARG A 18 5.249 -0.403 -6.100 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.888 -2.364 -7.556 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.581 -1.736 -8.540 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.357 0.617 -7.579 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.852 -0.225 -7.224 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.696 -0.585 -9.984 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.405 0.973 -9.610 1.00 0.00 H new ATOM 0 HE ARG A 18 9.125 -1.264 -8.792 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.183 0.829 -11.530 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.702 0.576 -12.397 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.051 -1.579 -9.907 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.332 -0.798 -11.467 1.00 0.00 H new ATOM 73 N GLN A 19 3.741 -3.258 -6.691 1.00 0.00 N ATOM 74 CA GLN A 19 2.460 -3.876 -6.996 1.00 0.00 C ATOM 75 C GLN A 19 1.424 -3.504 -5.934 1.00 0.00 C ATOM 76 O GLN A 19 0.297 -3.138 -6.262 1.00 0.00 O ATOM 77 CB GLN A 19 2.601 -5.395 -7.116 1.00 0.00 C ATOM 78 CG GLN A 19 2.435 -6.071 -5.754 1.00 0.00 C ATOM 79 CD GLN A 19 2.565 -7.590 -5.877 1.00 0.00 C ATOM 80 OE1 GLN A 19 3.650 -8.149 -5.860 1.00 0.00 O ATOM 81 NE2 GLN A 19 1.403 -8.226 -6.000 1.00 0.00 N ATOM 0 H GLN A 19 4.476 -3.911 -6.417 1.00 0.00 H new ATOM 0 HA GLN A 19 2.116 -3.498 -7.958 1.00 0.00 H new ATOM 0 HB2 GLN A 19 1.854 -5.779 -7.810 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.578 -5.641 -7.531 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.188 -5.693 -5.062 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.461 -5.818 -5.335 1.00 0.00 H new ATOM 0 HE21 GLN A 19 0.531 -7.698 -6.007 1.00 0.00 H new ATOM 0 HE22 GLN A 19 1.384 -9.242 -6.087 1.00 0.00 H new ATOM 88 N VAL A 20 1.843 -3.611 -4.681 1.00 0.00 N ATOM 89 CA VAL A 20 0.964 -3.289 -3.570 1.00 0.00 C ATOM 90 C VAL A 20 0.668 -1.788 -3.576 1.00 0.00 C ATOM 91 O VAL A 20 -0.493 -1.383 -3.599 1.00 0.00 O ATOM 92 CB VAL A 20 1.587 -3.768 -2.256 1.00 0.00 C ATOM 93 CG1 VAL A 20 0.574 -3.699 -1.112 1.00 0.00 C ATOM 94 CG2 VAL A 20 2.151 -5.184 -2.402 1.00 0.00 C ATOM 0 H VAL A 20 2.778 -3.916 -4.411 1.00 0.00 H new ATOM 0 HA VAL A 20 0.012 -3.809 -3.674 1.00 0.00 H new ATOM 0 HB VAL A 20 2.413 -3.100 -2.014 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.042 -4.045 -0.190 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.238 -2.670 -0.985 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.281 -4.333 -1.345 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.588 -5.501 -1.455 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.349 -5.868 -2.679 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.918 -5.192 -3.176 1.00 0.00 H new ATOM 104 N LEU A 21 1.736 -1.005 -3.557 1.00 0.00 N ATOM 105 CA LEU A 21 1.605 0.441 -3.561 1.00 0.00 C ATOM 106 C LEU A 21 0.753 0.868 -4.758 1.00 0.00 C ATOM 107 O LEU A 21 0.223 1.978 -4.784 1.00 0.00 O ATOM 108 CB LEU A 21 2.983 1.105 -3.520 1.00 0.00 C ATOM 109 CG LEU A 21 3.005 2.578 -3.105 1.00 0.00 C ATOM 110 CD1 LEU A 21 2.118 2.816 -1.882 1.00 0.00 C ATOM 111 CD2 LEU A 21 4.439 3.060 -2.875 1.00 0.00 C ATOM 0 H LEU A 21 2.697 -1.346 -3.539 1.00 0.00 H new ATOM 0 HA LEU A 21 1.087 0.778 -2.663 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.614 0.544 -2.831 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.435 1.019 -4.508 1.00 0.00 H new ATOM 0 HG LEU A 21 2.592 3.170 -3.922 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.151 3.870 -1.608 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.091 2.534 -2.117 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.478 2.213 -1.049 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.427 4.110 -2.581 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.900 2.467 -2.085 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.013 2.947 -3.795 1.00 0.00 H new ATOM 122 N LYS A 22 0.646 -0.036 -5.721 1.00 0.00 N ATOM 123 CA LYS A 22 -0.133 0.233 -6.917 1.00 0.00 C ATOM 124 C LYS A 22 -1.618 0.039 -6.608 1.00 0.00 C ATOM 125 O LYS A 22 -2.431 0.926 -6.867 1.00 0.00 O ATOM 126 CB LYS A 22 0.369 -0.620 -8.086 1.00 0.00 C ATOM 127 CG LYS A 22 1.259 0.202 -9.020 1.00 0.00 C ATOM 128 CD LYS A 22 1.695 -0.627 -10.231 1.00 0.00 C ATOM 129 CE LYS A 22 3.220 -0.661 -10.352 1.00 0.00 C ATOM 130 NZ LYS A 22 3.624 -0.826 -11.766 1.00 0.00 N ATOM 0 H LYS A 22 1.086 -0.956 -5.697 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.005 1.269 -7.230 1.00 0.00 H new ATOM 0 HB2 LYS A 22 0.927 -1.475 -7.704 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.480 -1.017 -8.642 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.720 1.088 -9.356 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.138 0.550 -8.478 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.311 -1.643 -10.138 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.264 -0.205 -11.139 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.643 0.260 -9.952 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.620 -1.481 -9.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.662 -0.847 -11.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.236 -1.717 -12.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.259 -0.030 -12.327 1.00 0.00 H new ATOM 139 N LEU A 23 -1.929 -1.127 -6.059 1.00 0.00 N ATOM 140 CA LEU A 23 -3.303 -1.448 -5.712 1.00 0.00 C ATOM 141 C LEU A 23 -3.722 -0.622 -4.494 1.00 0.00 C ATOM 142 O LEU A 23 -4.871 -0.191 -4.397 1.00 0.00 O ATOM 143 CB LEU A 23 -3.467 -2.957 -5.519 1.00 0.00 C ATOM 144 CG LEU A 23 -2.602 -3.592 -4.428 1.00 0.00 C ATOM 145 CD1 LEU A 23 -3.279 -3.490 -3.061 1.00 0.00 C ATOM 146 CD2 LEU A 23 -2.243 -5.036 -4.785 1.00 0.00 C ATOM 0 H LEU A 23 -1.253 -1.860 -5.846 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.976 -1.179 -6.526 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.513 -3.162 -5.291 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.244 -3.451 -6.465 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.668 -3.034 -4.365 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.642 -3.949 -2.305 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.440 -2.441 -2.812 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.238 -4.007 -3.090 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.628 -5.464 -3.994 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.156 -5.622 -4.893 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.689 -5.052 -5.724 1.00 0.00 H new ATOM 157 N ILE A 24 -2.770 -0.428 -3.594 1.00 0.00 N ATOM 158 CA ILE A 24 -3.027 0.338 -2.385 1.00 0.00 C ATOM 159 C ILE A 24 -3.458 1.756 -2.769 1.00 0.00 C ATOM 160 O ILE A 24 -4.412 2.291 -2.205 1.00 0.00 O ATOM 161 CB ILE A 24 -1.813 0.295 -1.456 1.00 0.00 C ATOM 162 CG1 ILE A 24 -2.244 0.109 0.001 1.00 0.00 C ATOM 163 CG2 ILE A 24 -0.937 1.536 -1.640 1.00 0.00 C ATOM 164 CD1 ILE A 24 -1.088 -0.423 0.850 1.00 0.00 C ATOM 0 H ILE A 24 -1.819 -0.788 -3.677 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.847 -0.104 -1.820 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.207 -0.570 -1.726 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.590 1.060 0.406 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.085 -0.583 0.050 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.081 1.480 -0.968 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -0.586 1.584 -2.671 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.519 2.429 -1.413 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -1.420 -0.546 1.881 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.761 -1.385 0.457 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -0.258 0.283 0.818 1.00 0.00 H new ATOM 175 N ASP A 25 -2.736 2.323 -3.723 1.00 0.00 N ATOM 176 CA ASP A 25 -3.032 3.667 -4.186 1.00 0.00 C ATOM 177 C ASP A 25 -4.485 3.730 -4.660 1.00 0.00 C ATOM 178 O ASP A 25 -5.186 4.708 -4.401 1.00 0.00 O ATOM 179 CB ASP A 25 -2.135 4.054 -5.363 1.00 0.00 C ATOM 180 CG ASP A 25 -2.651 5.214 -6.218 1.00 0.00 C ATOM 181 OD1 ASP A 25 -3.541 5.969 -5.798 1.00 0.00 O ATOM 182 OD2 ASP A 25 -2.096 5.327 -7.376 1.00 0.00 O ATOM 0 H ASP A 25 -1.946 1.876 -4.188 1.00 0.00 H new ATOM 0 HA ASP A 25 -2.858 4.354 -3.358 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.150 4.317 -4.978 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.005 3.181 -6.003 1.00 0.00 H new ATOM 187 N GLU A 26 -4.896 2.674 -5.347 1.00 0.00 N ATOM 188 CA GLU A 26 -6.254 2.596 -5.859 1.00 0.00 C ATOM 189 C GLU A 26 -7.191 2.024 -4.794 1.00 0.00 C ATOM 190 O GLU A 26 -8.304 1.602 -5.104 1.00 0.00 O ATOM 191 CB GLU A 26 -6.309 1.764 -7.142 1.00 0.00 C ATOM 192 CG GLU A 26 -5.636 2.500 -8.302 1.00 0.00 C ATOM 193 CD GLU A 26 -4.885 1.524 -9.209 1.00 0.00 C ATOM 194 OE1 GLU A 26 -3.751 1.132 -8.896 1.00 0.00 O ATOM 195 OE2 GLU A 26 -5.522 1.169 -10.274 1.00 0.00 O ATOM 0 H GLU A 26 -4.312 1.865 -5.561 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.588 3.604 -6.104 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.816 0.806 -6.980 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -7.347 1.549 -7.396 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.387 3.036 -8.882 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.943 3.245 -7.911 1.00 0.00 H new ATOM 201 N GLY A 27 -6.707 2.029 -3.561 1.00 0.00 N ATOM 202 CA GLY A 27 -7.489 1.516 -2.448 1.00 0.00 C ATOM 203 C GLY A 27 -7.250 0.017 -2.256 1.00 0.00 C ATOM 204 O GLY A 27 -7.410 -0.766 -3.192 1.00 0.00 O ATOM 0 H GLY A 27 -5.783 2.380 -3.308 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.224 2.050 -1.536 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.548 1.699 -2.628 1.00 0.00 H new ATOM 208 N TYR A 28 -6.872 -0.339 -1.038 1.00 0.00 N ATOM 209 CA TYR A 28 -6.610 -1.730 -0.711 1.00 0.00 C ATOM 210 C TYR A 28 -5.873 -1.851 0.624 1.00 0.00 C ATOM 211 O TYR A 28 -4.660 -2.050 0.652 1.00 0.00 O ATOM 212 CB TYR A 28 -5.708 -2.263 -1.827 1.00 0.00 C ATOM 213 CG TYR A 28 -6.405 -3.239 -2.777 1.00 0.00 C ATOM 214 CD1 TYR A 28 -6.921 -4.423 -2.292 1.00 0.00 C ATOM 215 CD2 TYR A 28 -6.518 -2.935 -4.119 1.00 0.00 C ATOM 216 CE1 TYR A 28 -7.575 -5.343 -3.187 1.00 0.00 C ATOM 217 CE2 TYR A 28 -7.173 -3.854 -5.012 1.00 0.00 C ATOM 218 CZ TYR A 28 -7.670 -5.013 -4.503 1.00 0.00 C ATOM 219 OH TYR A 28 -8.289 -5.880 -5.347 1.00 0.00 O ATOM 0 H TYR A 28 -6.741 0.313 -0.264 1.00 0.00 H new ATOM 0 HA TYR A 28 -7.544 -2.286 -0.626 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -5.325 -1.421 -2.404 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.848 -2.760 -1.379 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.835 -4.660 -1.242 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.115 -2.008 -4.499 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.981 -6.274 -2.821 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.268 -3.628 -6.064 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.498 -5.424 -6.189 1.00 0.00 H new ATOM 228 N THR A 29 -6.640 -1.725 1.699 1.00 0.00 N ATOM 229 CA THR A 29 -6.074 -1.818 3.034 1.00 0.00 C ATOM 230 C THR A 29 -5.120 -3.010 3.128 1.00 0.00 C ATOM 231 O THR A 29 -3.953 -2.905 2.758 1.00 0.00 O ATOM 232 CB THR A 29 -7.231 -1.886 4.033 1.00 0.00 C ATOM 233 OG1 THR A 29 -7.843 -0.602 3.943 1.00 0.00 O ATOM 234 CG2 THR A 29 -6.749 -1.969 5.483 1.00 0.00 C ATOM 0 H THR A 29 -7.646 -1.560 1.672 1.00 0.00 H new ATOM 0 HA THR A 29 -5.471 -0.941 3.270 1.00 0.00 H new ATOM 0 HB THR A 29 -7.854 -2.751 3.808 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.605 -0.559 4.558 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.610 -2.015 6.150 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.140 -2.864 5.613 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.153 -1.087 5.719 1.00 0.00 H new ATOM 242 N ASN A 30 -5.653 -4.116 3.627 1.00 0.00 N ATOM 243 CA ASN A 30 -4.864 -5.327 3.774 1.00 0.00 C ATOM 244 C ASN A 30 -5.730 -6.540 3.432 1.00 0.00 C ATOM 245 O ASN A 30 -5.321 -7.399 2.652 1.00 0.00 O ATOM 246 CB ASN A 30 -4.369 -5.490 5.212 1.00 0.00 C ATOM 247 CG ASN A 30 -3.498 -4.304 5.632 1.00 0.00 C ATOM 248 OD1 ASN A 30 -3.933 -3.164 5.667 1.00 0.00 O ATOM 249 ND2 ASN A 30 -2.249 -4.633 5.943 1.00 0.00 N ATOM 0 H ASN A 30 -6.622 -4.198 3.935 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.008 -5.255 3.103 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -5.221 -5.576 5.886 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -3.798 -6.414 5.301 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.589 -3.912 6.233 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -1.950 -5.607 5.892 1.00 0.00 H new ATOM 255 N HIS A 31 -6.911 -6.573 4.032 1.00 0.00 N ATOM 256 CA HIS A 31 -7.837 -7.668 3.800 1.00 0.00 C ATOM 257 C HIS A 31 -8.000 -7.892 2.295 1.00 0.00 C ATOM 258 O HIS A 31 -8.054 -9.033 1.837 1.00 0.00 O ATOM 259 CB HIS A 31 -9.170 -7.411 4.508 1.00 0.00 C ATOM 260 CG HIS A 31 -9.649 -8.564 5.354 1.00 0.00 C ATOM 261 ND1 HIS A 31 -9.877 -9.828 4.838 1.00 0.00 N ATOM 262 CD2 HIS A 31 -9.938 -8.635 6.686 1.00 0.00 C ATOM 263 CE1 HIS A 31 -10.288 -10.615 5.823 1.00 0.00 C ATOM 264 NE2 HIS A 31 -10.324 -9.873 6.966 1.00 0.00 N ATOM 0 H HIS A 31 -7.248 -5.859 4.678 1.00 0.00 H new ATOM 0 HA HIS A 31 -7.435 -8.586 4.228 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.070 -6.528 5.139 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -9.929 -7.183 3.759 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -9.865 -7.821 7.392 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -10.548 -11.659 5.735 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -10.602 -10.214 7.886 1.00 0.00 H new ATOM 271 N GLY A 32 -8.074 -6.788 1.568 1.00 0.00 N ATOM 272 CA GLY A 32 -8.229 -6.849 0.124 1.00 0.00 C ATOM 273 C GLY A 32 -6.933 -7.308 -0.546 1.00 0.00 C ATOM 274 O GLY A 32 -6.964 -8.088 -1.497 1.00 0.00 O ATOM 0 H GLY A 32 -8.029 -5.844 1.952 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.037 -7.535 -0.130 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.512 -5.868 -0.257 1.00 0.00 H new ATOM 278 N ILE A 33 -5.825 -6.803 -0.026 1.00 0.00 N ATOM 279 CA ILE A 33 -4.519 -7.150 -0.563 1.00 0.00 C ATOM 280 C ILE A 33 -4.273 -8.648 -0.363 1.00 0.00 C ATOM 281 O ILE A 33 -3.708 -9.309 -1.232 1.00 0.00 O ATOM 282 CB ILE A 33 -3.434 -6.261 0.047 1.00 0.00 C ATOM 283 CG1 ILE A 33 -3.794 -4.781 -0.097 1.00 0.00 C ATOM 284 CG2 ILE A 33 -2.063 -6.580 -0.552 1.00 0.00 C ATOM 285 CD1 ILE A 33 -2.601 -3.891 0.259 1.00 0.00 C ATOM 0 H ILE A 33 -5.804 -6.156 0.762 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.485 -6.961 -1.636 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.376 -6.475 1.114 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.112 -4.578 -1.120 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.637 -4.543 0.552 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.310 -5.934 -0.101 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.813 -7.622 -0.354 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.088 -6.411 -1.629 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.883 -2.844 0.149 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.301 -4.079 1.290 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.768 -4.115 -0.408 1.00 0.00 H new ATOM 296 N SER A 34 -4.708 -9.138 0.789 1.00 0.00 N ATOM 297 CA SER A 34 -4.541 -10.543 1.114 1.00 0.00 C ATOM 298 C SER A 34 -5.416 -11.400 0.196 1.00 0.00 C ATOM 299 O SER A 34 -5.089 -12.554 -0.080 1.00 0.00 O ATOM 300 CB SER A 34 -4.885 -10.814 2.581 1.00 0.00 C ATOM 301 OG SER A 34 -6.282 -11.021 2.771 1.00 0.00 O ATOM 0 H SER A 34 -5.176 -8.586 1.508 1.00 0.00 H new ATOM 0 HA SER A 34 -3.495 -10.808 0.960 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.338 -11.692 2.926 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.556 -9.973 3.192 1.00 0.00 H new ATOM 0 HG SER A 34 -6.779 -10.267 2.390 1.00 0.00 H new ATOM 306 N GLU A 35 -6.511 -10.804 -0.251 1.00 0.00 N ATOM 307 CA GLU A 35 -7.435 -11.498 -1.131 1.00 0.00 C ATOM 308 C GLU A 35 -6.971 -11.382 -2.585 1.00 0.00 C ATOM 309 O GLU A 35 -7.317 -12.218 -3.418 1.00 0.00 O ATOM 310 CB GLU A 35 -8.858 -10.962 -0.964 1.00 0.00 C ATOM 311 CG GLU A 35 -9.585 -11.680 0.173 1.00 0.00 C ATOM 312 CD GLU A 35 -10.386 -12.873 -0.354 1.00 0.00 C ATOM 313 OE1 GLU A 35 -9.983 -13.499 -1.346 1.00 0.00 O ATOM 314 OE2 GLU A 35 -11.458 -13.146 0.307 1.00 0.00 O ATOM 0 H GLU A 35 -6.779 -9.847 -0.020 1.00 0.00 H new ATOM 0 HA GLU A 35 -7.446 -12.553 -0.857 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -8.826 -9.892 -0.761 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.411 -11.093 -1.894 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -8.862 -12.022 0.913 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -10.254 -10.984 0.679 1.00 0.00 H new ATOM 320 N LYS A 36 -6.195 -10.339 -2.843 1.00 0.00 N ATOM 321 CA LYS A 36 -5.680 -10.104 -4.181 1.00 0.00 C ATOM 322 C LYS A 36 -4.320 -10.786 -4.327 1.00 0.00 C ATOM 323 O LYS A 36 -4.120 -11.592 -5.235 1.00 0.00 O ATOM 324 CB LYS A 36 -5.654 -8.606 -4.490 1.00 0.00 C ATOM 325 CG LYS A 36 -4.829 -8.318 -5.746 1.00 0.00 C ATOM 326 CD LYS A 36 -4.774 -6.817 -6.034 1.00 0.00 C ATOM 327 CE LYS A 36 -5.397 -6.496 -7.393 1.00 0.00 C ATOM 328 NZ LYS A 36 -6.123 -5.208 -7.339 1.00 0.00 N ATOM 0 H LYS A 36 -5.911 -9.648 -2.149 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.340 -10.548 -4.926 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -6.672 -8.242 -4.628 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.234 -8.064 -3.643 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.818 -8.704 -5.618 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.264 -8.840 -6.599 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -5.302 -6.273 -5.251 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -3.738 -6.477 -6.015 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.619 -6.450 -8.155 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -6.081 -7.294 -7.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -6.817 -5.168 -8.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -6.616 -5.126 -6.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -5.447 -4.424 -7.439 1.00 0.00 H new ATOM 337 N LEU A 37 -3.418 -10.439 -3.420 1.00 0.00 N ATOM 338 CA LEU A 37 -2.082 -11.009 -3.437 1.00 0.00 C ATOM 339 C LEU A 37 -2.137 -12.443 -2.904 1.00 0.00 C ATOM 340 O LEU A 37 -1.701 -13.375 -3.577 1.00 0.00 O ATOM 341 CB LEU A 37 -1.106 -10.107 -2.677 1.00 0.00 C ATOM 342 CG LEU A 37 -0.483 -8.966 -3.483 1.00 0.00 C ATOM 343 CD1 LEU A 37 -1.471 -8.420 -4.516 1.00 0.00 C ATOM 344 CD2 LEU A 37 0.043 -7.866 -2.558 1.00 0.00 C ATOM 0 H LEU A 37 -3.587 -9.770 -2.669 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.703 -11.062 -4.458 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.629 -9.678 -1.822 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.302 -10.727 -2.281 1.00 0.00 H new ATOM 0 HG LEU A 37 0.371 -9.363 -4.032 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.002 -7.610 -5.075 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.757 -9.217 -5.203 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -2.359 -8.044 -4.007 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.481 -7.067 -3.156 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.779 -7.466 -1.964 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.802 -8.281 -1.895 1.00 0.00 H new ATOM 355 N HIS A 38 -2.675 -12.572 -1.700 1.00 0.00 N ATOM 356 CA HIS A 38 -2.791 -13.876 -1.069 1.00 0.00 C ATOM 357 C HIS A 38 -2.905 -13.704 0.446 1.00 0.00 C ATOM 358 O HIS A 38 -2.338 -12.771 1.013 1.00 0.00 O ATOM 359 CB HIS A 38 -1.629 -14.783 -1.477 1.00 0.00 C ATOM 360 CG HIS A 38 -1.962 -15.741 -2.598 1.00 0.00 C ATOM 361 ND1 HIS A 38 -1.101 -16.745 -3.006 1.00 0.00 N ATOM 362 CD2 HIS A 38 -3.070 -15.838 -3.388 1.00 0.00 C ATOM 363 CE1 HIS A 38 -1.675 -17.409 -3.998 1.00 0.00 C ATOM 364 NE2 HIS A 38 -2.895 -16.845 -4.235 1.00 0.00 N ATOM 0 H HIS A 38 -3.035 -11.796 -1.145 1.00 0.00 H new ATOM 0 HA HIS A 38 -3.699 -14.371 -1.413 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -0.786 -14.162 -1.781 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -1.305 -15.355 -0.608 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -3.942 -15.203 -3.334 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -1.252 -18.250 -4.527 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -3.562 -17.147 -4.945 1.00 0.00 H new ATOM 371 N ILE A 39 -3.641 -14.620 1.060 1.00 0.00 N ATOM 372 CA ILE A 39 -3.834 -14.582 2.500 1.00 0.00 C ATOM 373 C ILE A 39 -2.472 -14.504 3.192 1.00 0.00 C ATOM 374 O ILE A 39 -1.854 -15.530 3.471 1.00 0.00 O ATOM 375 CB ILE A 39 -4.690 -15.766 2.956 1.00 0.00 C ATOM 376 CG1 ILE A 39 -4.220 -17.066 2.302 1.00 0.00 C ATOM 377 CG2 ILE A 39 -6.175 -15.498 2.701 1.00 0.00 C ATOM 378 CD1 ILE A 39 -4.186 -18.210 3.318 1.00 0.00 C ATOM 0 H ILE A 39 -4.110 -15.392 0.587 1.00 0.00 H new ATOM 0 HA ILE A 39 -4.388 -13.688 2.787 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.565 -15.885 4.032 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.887 -17.325 1.479 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.227 -16.924 1.875 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -6.762 -16.354 3.034 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -6.484 -14.610 3.252 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -6.338 -15.339 1.635 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -3.848 -19.123 2.827 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -3.500 -17.958 4.127 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.185 -18.365 3.725 1.00 0.00 H new ATOM 389 N SER A 40 -2.046 -13.277 3.452 1.00 0.00 N ATOM 390 CA SER A 40 -0.768 -13.052 4.107 1.00 0.00 C ATOM 391 C SER A 40 -0.675 -11.603 4.587 1.00 0.00 C ATOM 392 O SER A 40 0.315 -10.920 4.324 1.00 0.00 O ATOM 393 CB SER A 40 0.396 -13.376 3.169 1.00 0.00 C ATOM 394 OG SER A 40 1.400 -14.157 3.812 1.00 0.00 O ATOM 0 H SER A 40 -2.563 -12.428 3.221 1.00 0.00 H new ATOM 0 HA SER A 40 -0.702 -13.718 4.967 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.021 -13.914 2.298 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.837 -12.448 2.805 1.00 0.00 H new ATOM 0 HG SER A 40 2.042 -14.478 3.145 1.00 0.00 H new ATOM 399 N ILE A 41 -1.718 -11.176 5.285 1.00 0.00 N ATOM 400 CA ILE A 41 -1.766 -9.820 5.805 1.00 0.00 C ATOM 401 C ILE A 41 -0.479 -9.531 6.582 1.00 0.00 C ATOM 402 O ILE A 41 -0.076 -8.376 6.713 1.00 0.00 O ATOM 403 CB ILE A 41 -3.040 -9.606 6.625 1.00 0.00 C ATOM 404 CG1 ILE A 41 -4.275 -9.585 5.721 1.00 0.00 C ATOM 405 CG2 ILE A 41 -2.935 -8.343 7.482 1.00 0.00 C ATOM 406 CD1 ILE A 41 -5.492 -9.036 6.471 1.00 0.00 C ATOM 0 H ILE A 41 -2.536 -11.745 5.502 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.815 -9.100 4.988 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.154 -10.448 7.307 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -4.077 -8.971 4.842 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -4.487 -10.593 5.364 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.854 -8.214 8.055 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.091 -8.436 8.166 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.785 -7.477 6.837 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -6.357 -9.031 5.807 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -5.701 -9.666 7.335 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -5.285 -8.019 6.805 1.00 0.00 H new ATOM 417 N LYS A 42 0.129 -10.599 7.076 1.00 0.00 N ATOM 418 CA LYS A 42 1.361 -10.473 7.836 1.00 0.00 C ATOM 419 C LYS A 42 2.508 -10.128 6.886 1.00 0.00 C ATOM 420 O LYS A 42 3.222 -9.149 7.098 1.00 0.00 O ATOM 421 CB LYS A 42 1.609 -11.735 8.667 1.00 0.00 C ATOM 422 CG LYS A 42 1.863 -11.384 10.133 1.00 0.00 C ATOM 423 CD LYS A 42 2.988 -12.245 10.715 1.00 0.00 C ATOM 424 CE LYS A 42 3.008 -12.160 12.244 1.00 0.00 C ATOM 425 NZ LYS A 42 2.567 -13.440 12.839 1.00 0.00 N ATOM 0 H LYS A 42 -0.208 -11.555 6.965 1.00 0.00 H new ATOM 0 HA LYS A 42 1.284 -9.656 8.553 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.748 -12.399 8.592 1.00 0.00 H new ATOM 0 HB3 LYS A 42 2.465 -12.277 8.265 1.00 0.00 H new ATOM 0 HG2 LYS A 42 2.126 -10.330 10.218 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.950 -11.533 10.710 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.854 -13.282 10.406 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.947 -11.915 10.316 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.014 -11.920 12.588 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.356 -11.353 12.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.586 -13.366 13.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.599 -13.653 12.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.205 -14.202 12.535 1.00 0.00 H new ATOM 434 N THR A 43 2.651 -10.952 5.857 1.00 0.00 N ATOM 435 CA THR A 43 3.700 -10.745 4.873 1.00 0.00 C ATOM 436 C THR A 43 3.685 -9.298 4.374 1.00 0.00 C ATOM 437 O THR A 43 4.739 -8.710 4.137 1.00 0.00 O ATOM 438 CB THR A 43 3.512 -11.776 3.758 1.00 0.00 C ATOM 439 OG1 THR A 43 4.839 -12.072 3.331 1.00 0.00 O ATOM 440 CG2 THR A 43 2.846 -11.178 2.516 1.00 0.00 C ATOM 0 H THR A 43 2.058 -11.764 5.684 1.00 0.00 H new ATOM 0 HA THR A 43 4.688 -10.894 5.309 1.00 0.00 H new ATOM 0 HB THR A 43 2.912 -12.607 4.129 1.00 0.00 H new ATOM 0 HG1 THR A 43 4.810 -12.735 2.610 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.736 -11.950 1.755 1.00 0.00 H new ATOM 0 HG22 THR A 43 1.864 -10.788 2.782 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.464 -10.369 2.125 1.00 0.00 H new ATOM 448 N VAL A 44 2.480 -8.768 4.229 1.00 0.00 N ATOM 449 CA VAL A 44 2.314 -7.403 3.762 1.00 0.00 C ATOM 450 C VAL A 44 2.894 -6.440 4.800 1.00 0.00 C ATOM 451 O VAL A 44 3.569 -5.473 4.446 1.00 0.00 O ATOM 452 CB VAL A 44 0.841 -7.130 3.452 1.00 0.00 C ATOM 453 CG1 VAL A 44 0.483 -5.668 3.727 1.00 0.00 C ATOM 454 CG2 VAL A 44 0.504 -7.516 2.011 1.00 0.00 C ATOM 0 H VAL A 44 1.609 -9.260 4.427 1.00 0.00 H new ATOM 0 HA VAL A 44 2.862 -7.249 2.832 1.00 0.00 H new ATOM 0 HB VAL A 44 0.239 -7.751 4.115 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -0.570 -5.502 3.498 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.666 -5.440 4.777 1.00 0.00 H new ATOM 0 HG13 VAL A 44 1.097 -5.019 3.102 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.549 -7.312 1.816 1.00 0.00 H new ATOM 0 HG22 VAL A 44 1.119 -6.934 1.325 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.701 -8.578 1.863 1.00 0.00 H new ATOM 464 N GLU A 45 2.611 -6.736 6.059 1.00 0.00 N ATOM 465 CA GLU A 45 3.096 -5.909 7.150 1.00 0.00 C ATOM 466 C GLU A 45 4.589 -5.623 6.978 1.00 0.00 C ATOM 467 O GLU A 45 5.049 -4.518 7.257 1.00 0.00 O ATOM 468 CB GLU A 45 2.817 -6.567 8.504 1.00 0.00 C ATOM 469 CG GLU A 45 2.218 -5.562 9.490 1.00 0.00 C ATOM 470 CD GLU A 45 2.165 -6.144 10.903 1.00 0.00 C ATOM 471 OE1 GLU A 45 3.066 -6.900 11.297 1.00 0.00 O ATOM 472 OE2 GLU A 45 1.142 -5.785 11.602 1.00 0.00 O ATOM 0 H GLU A 45 2.051 -7.538 6.348 1.00 0.00 H new ATOM 0 HA GLU A 45 2.559 -4.961 7.126 1.00 0.00 H new ATOM 0 HB2 GLU A 45 2.131 -7.404 8.371 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.742 -6.974 8.912 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.814 -4.649 9.491 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.214 -5.287 9.169 1.00 0.00 H new ATOM 478 N THR A 46 5.303 -6.640 6.519 1.00 0.00 N ATOM 479 CA THR A 46 6.735 -6.513 6.305 1.00 0.00 C ATOM 480 C THR A 46 7.015 -5.642 5.079 1.00 0.00 C ATOM 481 O THR A 46 7.989 -4.889 5.058 1.00 0.00 O ATOM 482 CB THR A 46 7.324 -7.922 6.197 1.00 0.00 C ATOM 483 OG1 THR A 46 7.321 -8.402 7.539 1.00 0.00 O ATOM 484 CG2 THR A 46 8.804 -7.908 5.810 1.00 0.00 C ATOM 0 H THR A 46 4.917 -7.556 6.289 1.00 0.00 H new ATOM 0 HA THR A 46 7.217 -6.007 7.142 1.00 0.00 H new ATOM 0 HB THR A 46 6.761 -8.496 5.461 1.00 0.00 H new ATOM 0 HG1 THR A 46 7.686 -9.311 7.562 1.00 0.00 H new ATOM 0 HG21 THR A 46 9.173 -8.932 5.747 1.00 0.00 H new ATOM 0 HG22 THR A 46 8.923 -7.419 4.843 1.00 0.00 H new ATOM 0 HG23 THR A 46 9.372 -7.363 6.564 1.00 0.00 H new ATOM 492 N HIS A 47 6.146 -5.772 4.088 1.00 0.00 N ATOM 493 CA HIS A 47 6.288 -5.007 2.862 1.00 0.00 C ATOM 494 C HIS A 47 5.891 -3.551 3.116 1.00 0.00 C ATOM 495 O HIS A 47 6.584 -2.630 2.686 1.00 0.00 O ATOM 496 CB HIS A 47 5.490 -5.647 1.725 1.00 0.00 C ATOM 497 CG HIS A 47 4.314 -4.825 1.259 1.00 0.00 C ATOM 498 ND1 HIS A 47 3.150 -4.694 1.997 1.00 0.00 N ATOM 499 CD2 HIS A 47 4.133 -4.088 0.125 1.00 0.00 C ATOM 500 CE1 HIS A 47 2.314 -3.916 1.327 1.00 0.00 C ATOM 501 NE2 HIS A 47 2.925 -3.541 0.167 1.00 0.00 N ATOM 0 H HIS A 47 5.340 -6.397 4.109 1.00 0.00 H new ATOM 0 HA HIS A 47 7.331 -5.014 2.545 1.00 0.00 H new ATOM 0 HB2 HIS A 47 6.157 -5.820 0.880 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.131 -6.623 2.052 1.00 0.00 H new ATOM 0 HD1 HIS A 47 2.967 -5.124 2.904 1.00 0.00 H new ATOM 0 HD2 HIS A 47 4.852 -3.970 -0.672 1.00 0.00 H new ATOM 0 HE1 HIS A 47 1.322 -3.629 1.644 1.00 0.00 H new ATOM 508 N ARG A 48 4.778 -3.388 3.816 1.00 0.00 N ATOM 509 CA ARG A 48 4.280 -2.062 4.135 1.00 0.00 C ATOM 510 C ARG A 48 5.399 -1.204 4.728 1.00 0.00 C ATOM 511 O ARG A 48 5.548 -0.036 4.370 1.00 0.00 O ATOM 512 CB ARG A 48 3.120 -2.131 5.128 1.00 0.00 C ATOM 513 CG ARG A 48 1.912 -2.841 4.511 1.00 0.00 C ATOM 514 CD ARG A 48 0.820 -3.074 5.557 1.00 0.00 C ATOM 515 NE ARG A 48 0.396 -1.782 6.143 1.00 0.00 N ATOM 516 CZ ARG A 48 0.939 -1.239 7.251 1.00 0.00 C ATOM 517 NH1 ARG A 48 1.934 -1.873 7.908 1.00 0.00 N ATOM 518 NH2 ARG A 48 0.482 -0.079 7.687 1.00 0.00 N ATOM 0 H ARG A 48 4.206 -4.154 4.172 1.00 0.00 H new ATOM 0 HA ARG A 48 3.923 -1.612 3.209 1.00 0.00 H new ATOM 0 HB2 ARG A 48 3.437 -2.660 6.027 1.00 0.00 H new ATOM 0 HB3 ARG A 48 2.837 -1.124 5.433 1.00 0.00 H new ATOM 0 HG2 ARG A 48 1.514 -2.243 3.691 1.00 0.00 H new ATOM 0 HG3 ARG A 48 2.224 -3.795 4.087 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -0.034 -3.572 5.098 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.191 -3.734 6.341 1.00 0.00 H new ATOM 0 HE ARG A 48 -0.355 -1.270 5.679 1.00 0.00 H new ATOM 0 HH11 ARG A 48 2.280 -2.770 7.567 1.00 0.00 H new ATOM 0 HH12 ARG A 48 2.339 -1.455 8.746 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -0.271 0.393 7.187 1.00 0.00 H new ATOM 0 HH22 ARG A 48 0.882 0.345 8.524 1.00 0.00 H new ATOM 528 N MET A 49 6.157 -1.814 5.626 1.00 0.00 N ATOM 529 CA MET A 49 7.258 -1.121 6.273 1.00 0.00 C ATOM 530 C MET A 49 8.317 -0.701 5.253 1.00 0.00 C ATOM 531 O MET A 49 8.777 0.441 5.263 1.00 0.00 O ATOM 532 CB MET A 49 7.894 -2.037 7.320 1.00 0.00 C ATOM 533 CG MET A 49 7.576 -1.556 8.738 1.00 0.00 C ATOM 534 SD MET A 49 7.980 -2.828 9.922 1.00 0.00 S ATOM 535 CE MET A 49 7.692 -1.939 11.443 1.00 0.00 C ATOM 0 H MET A 49 6.031 -2.782 5.922 1.00 0.00 H new ATOM 0 HA MET A 49 6.866 -0.224 6.752 1.00 0.00 H new ATOM 0 HB2 MET A 49 7.528 -3.055 7.187 1.00 0.00 H new ATOM 0 HB3 MET A 49 8.974 -2.065 7.176 1.00 0.00 H new ATOM 0 HG2 MET A 49 8.141 -0.650 8.958 1.00 0.00 H new ATOM 0 HG3 MET A 49 6.520 -1.299 8.815 1.00 0.00 H new ATOM 0 HE1 MET A 49 7.899 -2.592 12.291 1.00 0.00 H new ATOM 0 HE2 MET A 49 8.348 -1.070 11.486 1.00 0.00 H new ATOM 0 HE3 MET A 49 6.653 -1.612 11.482 1.00 0.00 H new ATOM 543 N ASN A 50 8.674 -1.645 4.395 1.00 0.00 N ATOM 544 CA ASN A 50 9.670 -1.388 3.369 1.00 0.00 C ATOM 545 C ASN A 50 9.121 -0.358 2.378 1.00 0.00 C ATOM 546 O ASN A 50 9.837 0.552 1.963 1.00 0.00 O ATOM 547 CB ASN A 50 10.003 -2.663 2.591 1.00 0.00 C ATOM 548 CG ASN A 50 11.252 -3.340 3.156 1.00 0.00 C ATOM 549 OD1 ASN A 50 12.325 -3.306 2.576 1.00 0.00 O ATOM 550 ND2 ASN A 50 11.055 -3.954 4.319 1.00 0.00 N ATOM 0 H ASN A 50 8.291 -2.590 4.389 1.00 0.00 H new ATOM 0 HA ASN A 50 10.571 -1.020 3.859 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.160 -3.352 2.637 1.00 0.00 H new ATOM 0 HB3 ASN A 50 10.160 -2.421 1.540 1.00 0.00 H new ATOM 0 HD21 ASN A 50 11.828 -4.435 4.779 1.00 0.00 H new ATOM 0 HD22 ASN A 50 10.131 -3.944 4.751 1.00 0.00 H new ATOM 556 N MET A 51 7.856 -0.538 2.028 1.00 0.00 N ATOM 557 CA MET A 51 7.203 0.364 1.094 1.00 0.00 C ATOM 558 C MET A 51 7.358 1.819 1.538 1.00 0.00 C ATOM 559 O MET A 51 7.611 2.699 0.715 1.00 0.00 O ATOM 560 CB MET A 51 5.717 0.014 1.001 1.00 0.00 C ATOM 561 CG MET A 51 5.186 0.248 -0.415 1.00 0.00 C ATOM 562 SD MET A 51 4.083 -1.076 -0.881 1.00 0.00 S ATOM 563 CE MET A 51 2.597 -0.552 -0.040 1.00 0.00 C ATOM 0 H MET A 51 7.266 -1.295 2.374 1.00 0.00 H new ATOM 0 HA MET A 51 7.674 0.250 0.118 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.567 -1.028 1.282 1.00 0.00 H new ATOM 0 HB3 MET A 51 5.152 0.619 1.710 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.662 1.203 -0.462 1.00 0.00 H new ATOM 0 HG3 MET A 51 6.016 0.305 -1.119 1.00 0.00 H new ATOM 0 HE1 MET A 51 1.733 -0.738 -0.678 1.00 0.00 H new ATOM 0 HE2 MET A 51 2.489 -1.111 0.890 1.00 0.00 H new ATOM 0 HE3 MET A 51 2.661 0.513 0.182 1.00 0.00 H new ATOM 571 N MET A 52 7.200 2.029 2.837 1.00 0.00 N ATOM 572 CA MET A 52 7.319 3.363 3.400 1.00 0.00 C ATOM 573 C MET A 52 8.776 3.829 3.401 1.00 0.00 C ATOM 574 O MET A 52 9.057 5.000 3.150 1.00 0.00 O ATOM 575 CB MET A 52 6.783 3.363 4.832 1.00 0.00 C ATOM 576 CG MET A 52 5.363 3.931 4.886 1.00 0.00 C ATOM 577 SD MET A 52 4.212 2.656 5.375 1.00 0.00 S ATOM 578 CE MET A 52 3.892 1.903 3.788 1.00 0.00 C ATOM 0 H MET A 52 6.990 1.297 3.516 1.00 0.00 H new ATOM 0 HA MET A 52 6.737 4.050 2.785 1.00 0.00 H new ATOM 0 HB2 MET A 52 6.787 2.347 5.226 1.00 0.00 H new ATOM 0 HB3 MET A 52 7.440 3.955 5.470 1.00 0.00 H new ATOM 0 HG2 MET A 52 5.321 4.760 5.592 1.00 0.00 H new ATOM 0 HG3 MET A 52 5.084 4.329 3.910 1.00 0.00 H new ATOM 0 HE1 MET A 52 3.510 0.893 3.935 1.00 0.00 H new ATOM 0 HE2 MET A 52 3.154 2.495 3.247 1.00 0.00 H new ATOM 0 HE3 MET A 52 4.817 1.861 3.212 1.00 0.00 H new ATOM 586 N ARG A 53 9.666 2.889 3.686 1.00 0.00 N ATOM 587 CA ARG A 53 11.086 3.189 3.724 1.00 0.00 C ATOM 588 C ARG A 53 11.630 3.360 2.304 1.00 0.00 C ATOM 589 O ARG A 53 12.810 3.658 2.118 1.00 0.00 O ATOM 590 CB ARG A 53 11.865 2.079 4.431 1.00 0.00 C ATOM 591 CG ARG A 53 11.585 2.084 5.934 1.00 0.00 C ATOM 592 CD ARG A 53 12.569 1.180 6.681 1.00 0.00 C ATOM 593 NE ARG A 53 11.897 -0.070 7.095 1.00 0.00 N ATOM 594 CZ ARG A 53 12.539 -1.236 7.324 1.00 0.00 C ATOM 595 NH1 ARG A 53 13.879 -1.319 7.182 1.00 0.00 N ATOM 596 NH2 ARG A 53 11.837 -2.292 7.690 1.00 0.00 N ATOM 0 H ARG A 53 9.430 1.919 3.893 1.00 0.00 H new ATOM 0 HA ARG A 53 11.214 4.117 4.280 1.00 0.00 H new ATOM 0 HB2 ARG A 53 11.590 1.112 4.010 1.00 0.00 H new ATOM 0 HB3 ARG A 53 12.933 2.211 4.256 1.00 0.00 H new ATOM 0 HG2 ARG A 53 11.658 3.102 6.317 1.00 0.00 H new ATOM 0 HG3 ARG A 53 10.565 1.747 6.118 1.00 0.00 H new ATOM 0 HD2 ARG A 53 13.421 0.949 6.041 1.00 0.00 H new ATOM 0 HD3 ARG A 53 12.959 1.699 7.556 1.00 0.00 H new ATOM 0 HE ARG A 53 10.884 -0.051 7.215 1.00 0.00 H new ATOM 0 HH11 ARG A 53 14.414 -0.498 6.900 1.00 0.00 H new ATOM 0 HH12 ARG A 53 14.357 -2.203 7.357 1.00 0.00 H new ATOM 0 HH21 ARG A 53 10.825 -2.220 7.796 1.00 0.00 H new ATOM 0 HH22 ARG A 53 12.306 -3.180 7.867 1.00 0.00 H new ATOM 606 N LYS A 54 10.746 3.161 1.338 1.00 0.00 N ATOM 607 CA LYS A 54 11.122 3.289 -0.060 1.00 0.00 C ATOM 608 C LYS A 54 10.901 4.734 -0.513 1.00 0.00 C ATOM 609 O LYS A 54 11.830 5.390 -0.983 1.00 0.00 O ATOM 610 CB LYS A 54 10.379 2.257 -0.911 1.00 0.00 C ATOM 611 CG LYS A 54 11.360 1.288 -1.576 1.00 0.00 C ATOM 612 CD LYS A 54 11.960 0.326 -0.548 1.00 0.00 C ATOM 613 CE LYS A 54 13.220 -0.347 -1.098 1.00 0.00 C ATOM 614 NZ LYS A 54 14.423 0.436 -0.737 1.00 0.00 N ATOM 0 H LYS A 54 9.770 2.912 1.496 1.00 0.00 H new ATOM 0 HA LYS A 54 12.182 3.072 -0.191 1.00 0.00 H new ATOM 0 HB2 LYS A 54 9.679 1.701 -0.287 1.00 0.00 H new ATOM 0 HB3 LYS A 54 9.790 2.766 -1.674 1.00 0.00 H new ATOM 0 HG2 LYS A 54 10.847 0.722 -2.354 1.00 0.00 H new ATOM 0 HG3 LYS A 54 12.157 1.849 -2.063 1.00 0.00 H new ATOM 0 HD2 LYS A 54 12.202 0.869 0.366 1.00 0.00 H new ATOM 0 HD3 LYS A 54 11.224 -0.433 -0.282 1.00 0.00 H new ATOM 0 HE2 LYS A 54 13.303 -1.358 -0.699 1.00 0.00 H new ATOM 0 HE3 LYS A 54 13.148 -0.437 -2.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 15.270 -0.033 -1.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 14.348 1.393 -1.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 14.498 0.500 0.298 1.00 0.00 H new ATOM 623 N LEU A 55 9.665 5.187 -0.356 1.00 0.00 N ATOM 624 CA LEU A 55 9.311 6.542 -0.744 1.00 0.00 C ATOM 625 C LEU A 55 9.515 7.479 0.448 1.00 0.00 C ATOM 626 O LEU A 55 9.628 8.692 0.277 1.00 0.00 O ATOM 627 CB LEU A 55 7.893 6.580 -1.320 1.00 0.00 C ATOM 628 CG LEU A 55 6.910 5.555 -0.753 1.00 0.00 C ATOM 629 CD1 LEU A 55 5.482 6.102 -0.759 1.00 0.00 C ATOM 630 CD2 LEU A 55 7.017 4.223 -1.499 1.00 0.00 C ATOM 0 H LEU A 55 8.897 4.640 0.034 1.00 0.00 H new ATOM 0 HA LEU A 55 9.965 6.893 -1.542 1.00 0.00 H new ATOM 0 HB2 LEU A 55 7.483 7.576 -1.156 1.00 0.00 H new ATOM 0 HB3 LEU A 55 7.957 6.435 -2.398 1.00 0.00 H new ATOM 0 HG LEU A 55 7.177 5.365 0.287 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.804 5.353 -0.351 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.435 7.004 -0.149 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.188 6.339 -1.781 1.00 0.00 H new ATOM 0 HD21 LEU A 55 6.308 3.511 -1.077 1.00 0.00 H new ATOM 0 HD22 LEU A 55 6.791 4.378 -2.554 1.00 0.00 H new ATOM 0 HD23 LEU A 55 8.029 3.830 -1.398 1.00 0.00 H new ATOM 641 N GLN A 56 9.559 6.880 1.630 1.00 0.00 N ATOM 642 CA GLN A 56 9.750 7.646 2.850 1.00 0.00 C ATOM 643 C GLN A 56 8.461 8.386 3.217 1.00 0.00 C ATOM 644 O GLN A 56 8.296 9.558 2.881 1.00 0.00 O ATOM 645 CB GLN A 56 10.920 8.621 2.709 1.00 0.00 C ATOM 646 CG GLN A 56 12.125 7.939 2.055 1.00 0.00 C ATOM 647 CD GLN A 56 13.366 8.050 2.942 1.00 0.00 C ATOM 648 OE1 GLN A 56 13.410 8.807 3.899 1.00 0.00 O ATOM 649 NE2 GLN A 56 14.369 7.259 2.573 1.00 0.00 N ATOM 0 H GLN A 56 9.466 5.874 1.768 1.00 0.00 H new ATOM 0 HA GLN A 56 9.993 6.954 3.656 1.00 0.00 H new ATOM 0 HB2 GLN A 56 10.613 9.479 2.110 1.00 0.00 H new ATOM 0 HB3 GLN A 56 11.201 9.002 3.691 1.00 0.00 H new ATOM 0 HG2 GLN A 56 11.898 6.889 1.871 1.00 0.00 H new ATOM 0 HG3 GLN A 56 12.324 8.396 1.086 1.00 0.00 H new ATOM 0 HE21 GLN A 56 14.266 6.649 1.762 1.00 0.00 H new ATOM 0 HE22 GLN A 56 15.242 7.262 3.101 1.00 0.00 H new ATOM 656 N VAL A 57 7.581 7.672 3.903 1.00 0.00 N ATOM 657 CA VAL A 57 6.313 8.246 4.320 1.00 0.00 C ATOM 658 C VAL A 57 6.122 8.015 5.820 1.00 0.00 C ATOM 659 O VAL A 57 6.794 8.642 6.638 1.00 0.00 O ATOM 660 CB VAL A 57 5.174 7.669 3.476 1.00 0.00 C ATOM 661 CG1 VAL A 57 3.818 8.189 3.958 1.00 0.00 C ATOM 662 CG2 VAL A 57 5.383 7.973 1.992 1.00 0.00 C ATOM 0 H VAL A 57 7.721 6.701 4.181 1.00 0.00 H new ATOM 0 HA VAL A 57 6.309 9.323 4.154 1.00 0.00 H new ATOM 0 HB VAL A 57 5.180 6.586 3.599 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.026 7.764 3.342 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.665 7.898 4.997 1.00 0.00 H new ATOM 0 HG13 VAL A 57 3.796 9.276 3.879 1.00 0.00 H new ATOM 0 HG21 VAL A 57 4.560 7.552 1.415 1.00 0.00 H new ATOM 0 HG22 VAL A 57 5.416 9.052 1.843 1.00 0.00 H new ATOM 0 HG23 VAL A 57 6.322 7.532 1.659 1.00 0.00 H new ATOM 672 N HIS A 58 5.203 7.115 6.136 1.00 0.00 N ATOM 673 CA HIS A 58 4.916 6.794 7.524 1.00 0.00 C ATOM 674 C HIS A 58 4.227 5.430 7.602 1.00 0.00 C ATOM 675 O HIS A 58 4.849 4.437 7.978 1.00 0.00 O ATOM 676 CB HIS A 58 4.100 7.909 8.181 1.00 0.00 C ATOM 677 CG HIS A 58 4.484 8.186 9.615 1.00 0.00 C ATOM 678 ND1 HIS A 58 4.809 9.452 10.072 1.00 0.00 N ATOM 679 CD2 HIS A 58 4.589 7.351 10.688 1.00 0.00 C ATOM 680 CE1 HIS A 58 5.097 9.368 11.363 1.00 0.00 C ATOM 681 NE2 HIS A 58 4.961 8.065 11.742 1.00 0.00 N ATOM 0 H HIS A 58 4.647 6.598 5.455 1.00 0.00 H new ATOM 0 HA HIS A 58 5.847 6.725 8.086 1.00 0.00 H new ATOM 0 HB2 HIS A 58 4.220 8.824 7.600 1.00 0.00 H new ATOM 0 HB3 HIS A 58 3.044 7.643 8.143 1.00 0.00 H new ATOM 0 HD2 HIS A 58 4.401 6.288 10.681 1.00 0.00 H new ATOM 0 HE1 HIS A 58 5.388 10.188 12.003 1.00 0.00 H new ATOM 0 HE2 HIS A 58 5.119 7.700 12.681 1.00 0.00 H new ATOM 688 N LYS A 59 2.952 5.425 7.243 1.00 0.00 N ATOM 689 CA LYS A 59 2.172 4.199 7.268 1.00 0.00 C ATOM 690 C LYS A 59 1.574 3.950 5.881 1.00 0.00 C ATOM 691 O LYS A 59 1.613 4.827 5.019 1.00 0.00 O ATOM 692 CB LYS A 59 1.131 4.249 8.386 1.00 0.00 C ATOM 693 CG LYS A 59 0.761 2.842 8.856 1.00 0.00 C ATOM 694 CD LYS A 59 0.074 2.882 10.224 1.00 0.00 C ATOM 695 CE LYS A 59 1.098 2.756 11.354 1.00 0.00 C ATOM 696 NZ LYS A 59 0.419 2.466 12.638 1.00 0.00 N ATOM 0 H LYS A 59 2.439 6.250 6.933 1.00 0.00 H new ATOM 0 HA LYS A 59 2.811 3.346 7.497 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.521 4.825 9.225 1.00 0.00 H new ATOM 0 HB3 LYS A 59 0.238 4.765 8.033 1.00 0.00 H new ATOM 0 HG2 LYS A 59 0.100 2.374 8.127 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.659 2.227 8.914 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -0.478 3.816 10.331 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -0.652 2.072 10.294 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.807 1.961 11.123 1.00 0.00 H new ATOM 0 HE3 LYS A 59 1.671 3.680 11.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 1.128 2.383 13.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -0.240 3.238 12.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -0.108 1.573 12.558 1.00 0.00 H new ATOM 705 N VAL A 60 1.034 2.754 5.710 1.00 0.00 N ATOM 706 CA VAL A 60 0.429 2.380 4.445 1.00 0.00 C ATOM 707 C VAL A 60 -0.628 3.418 4.063 1.00 0.00 C ATOM 708 O VAL A 60 -0.787 3.744 2.886 1.00 0.00 O ATOM 709 CB VAL A 60 -0.133 0.959 4.532 1.00 0.00 C ATOM 710 CG1 VAL A 60 -1.623 0.937 4.185 1.00 0.00 C ATOM 711 CG2 VAL A 60 0.653 0.003 3.633 1.00 0.00 C ATOM 0 H VAL A 60 1.003 2.030 6.428 1.00 0.00 H new ATOM 0 HA VAL A 60 1.177 2.371 3.653 1.00 0.00 H new ATOM 0 HB VAL A 60 -0.023 0.618 5.561 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -1.998 -0.084 4.254 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -2.169 1.572 4.883 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -1.766 1.308 3.170 1.00 0.00 H new ATOM 0 HG21 VAL A 60 0.233 -1.000 3.713 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.589 0.341 2.599 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.697 -0.015 3.945 1.00 0.00 H new ATOM 721 N THR A 61 -1.323 3.908 5.078 1.00 0.00 N ATOM 722 CA THR A 61 -2.361 4.903 4.864 1.00 0.00 C ATOM 723 C THR A 61 -1.756 6.192 4.304 1.00 0.00 C ATOM 724 O THR A 61 -2.175 6.673 3.252 1.00 0.00 O ATOM 725 CB THR A 61 -3.103 5.104 6.187 1.00 0.00 C ATOM 726 OG1 THR A 61 -3.722 3.845 6.433 1.00 0.00 O ATOM 727 CG2 THR A 61 -4.278 6.077 6.058 1.00 0.00 C ATOM 0 H THR A 61 -1.188 3.635 6.051 1.00 0.00 H new ATOM 0 HA THR A 61 -3.082 4.569 4.118 1.00 0.00 H new ATOM 0 HB THR A 61 -2.407 5.473 6.940 1.00 0.00 H new ATOM 0 HG1 THR A 61 -4.224 3.886 7.274 1.00 0.00 H new ATOM 0 HG21 THR A 61 -4.770 6.184 7.025 1.00 0.00 H new ATOM 0 HG22 THR A 61 -3.911 7.049 5.728 1.00 0.00 H new ATOM 0 HG23 THR A 61 -4.991 5.692 5.329 1.00 0.00 H new ATOM 735 N GLU A 62 -0.781 6.716 5.033 1.00 0.00 N ATOM 736 CA GLU A 62 -0.115 7.940 4.622 1.00 0.00 C ATOM 737 C GLU A 62 0.590 7.736 3.279 1.00 0.00 C ATOM 738 O GLU A 62 0.483 8.573 2.386 1.00 0.00 O ATOM 739 CB GLU A 62 0.870 8.413 5.693 1.00 0.00 C ATOM 740 CG GLU A 62 0.234 9.476 6.592 1.00 0.00 C ATOM 741 CD GLU A 62 -0.254 10.669 5.769 1.00 0.00 C ATOM 742 OE1 GLU A 62 0.565 11.421 5.220 1.00 0.00 O ATOM 743 OE2 GLU A 62 -1.536 10.802 5.709 1.00 0.00 O ATOM 0 H GLU A 62 -0.437 6.315 5.905 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.869 8.718 4.499 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.190 7.565 6.298 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.762 8.820 5.217 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -0.602 9.041 7.140 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.960 9.813 7.332 1.00 0.00 H new ATOM 749 N LEU A 63 1.296 6.618 3.182 1.00 0.00 N ATOM 750 CA LEU A 63 2.018 6.294 1.964 1.00 0.00 C ATOM 751 C LEU A 63 1.018 6.079 0.825 1.00 0.00 C ATOM 752 O LEU A 63 1.302 6.414 -0.325 1.00 0.00 O ATOM 753 CB LEU A 63 2.951 5.103 2.195 1.00 0.00 C ATOM 754 CG LEU A 63 3.031 4.083 1.059 1.00 0.00 C ATOM 755 CD1 LEU A 63 4.287 3.218 1.185 1.00 0.00 C ATOM 756 CD2 LEU A 63 1.758 3.237 0.990 1.00 0.00 C ATOM 0 H LEU A 63 1.383 5.926 3.927 1.00 0.00 H new ATOM 0 HA LEU A 63 2.662 7.123 1.671 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.954 5.485 2.385 1.00 0.00 H new ATOM 0 HB3 LEU A 63 2.630 4.586 3.099 1.00 0.00 H new ATOM 0 HG LEU A 63 3.108 4.627 0.118 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.319 2.501 0.364 1.00 0.00 H new ATOM 0 HD12 LEU A 63 5.172 3.853 1.146 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.266 2.682 2.134 1.00 0.00 H new ATOM 0 HD21 LEU A 63 1.842 2.520 0.173 1.00 0.00 H new ATOM 0 HD22 LEU A 63 1.625 2.702 1.930 1.00 0.00 H new ATOM 0 HD23 LEU A 63 0.899 3.885 0.817 1.00 0.00 H new ATOM 767 N LEU A 64 -0.129 5.524 1.184 1.00 0.00 N ATOM 768 CA LEU A 64 -1.172 5.261 0.207 1.00 0.00 C ATOM 769 C LEU A 64 -1.482 6.549 -0.559 1.00 0.00 C ATOM 770 O LEU A 64 -1.650 6.525 -1.778 1.00 0.00 O ATOM 771 CB LEU A 64 -2.394 4.637 0.883 1.00 0.00 C ATOM 772 CG LEU A 64 -3.755 5.028 0.302 1.00 0.00 C ATOM 773 CD1 LEU A 64 -3.848 4.652 -1.179 1.00 0.00 C ATOM 774 CD2 LEU A 64 -4.896 4.421 1.120 1.00 0.00 C ATOM 0 H LEU A 64 -0.360 5.249 2.139 1.00 0.00 H new ATOM 0 HA LEU A 64 -0.834 4.528 -0.525 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -2.298 3.552 0.833 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -2.380 4.910 1.938 1.00 0.00 H new ATOM 0 HG LEU A 64 -3.855 6.112 0.366 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -4.825 4.941 -1.567 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -3.068 5.172 -1.736 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -3.717 3.576 -1.290 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -5.852 4.715 0.685 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -4.812 3.334 1.111 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -4.839 4.781 2.147 1.00 0.00 H new ATOM 785 N ASN A 65 -1.551 7.641 0.187 1.00 0.00 N ATOM 786 CA ASN A 65 -1.838 8.936 -0.407 1.00 0.00 C ATOM 787 C ASN A 65 -0.652 9.372 -1.268 1.00 0.00 C ATOM 788 O ASN A 65 -0.828 10.059 -2.274 1.00 0.00 O ATOM 789 CB ASN A 65 -2.057 10.000 0.671 1.00 0.00 C ATOM 790 CG ASN A 65 -3.543 10.336 0.815 1.00 0.00 C ATOM 791 OD1 ASN A 65 -4.382 9.903 0.043 1.00 0.00 O ATOM 792 ND2 ASN A 65 -3.819 11.130 1.845 1.00 0.00 N ATOM 0 H ASN A 65 -1.413 7.656 1.198 1.00 0.00 H new ATOM 0 HA ASN A 65 -2.743 8.839 -1.007 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -1.667 9.643 1.624 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -1.500 10.901 0.416 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -4.782 11.412 2.028 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -3.068 11.457 2.453 1.00 0.00 H new ATOM 798 N CYS A 66 0.532 8.955 -0.844 1.00 0.00 N ATOM 799 CA CYS A 66 1.748 9.295 -1.562 1.00 0.00 C ATOM 800 C CYS A 66 1.598 8.825 -3.011 1.00 0.00 C ATOM 801 O CYS A 66 1.783 9.606 -3.943 1.00 0.00 O ATOM 802 CB CYS A 66 2.987 8.695 -0.896 1.00 0.00 C ATOM 803 SG CYS A 66 4.109 10.030 -0.342 1.00 0.00 S ATOM 0 H CYS A 66 0.675 8.384 -0.011 1.00 0.00 H new ATOM 0 HA CYS A 66 1.893 10.375 -1.543 1.00 0.00 H new ATOM 0 HB2 CYS A 66 2.691 8.081 -0.045 1.00 0.00 H new ATOM 0 HB3 CYS A 66 3.505 8.040 -1.597 1.00 0.00 H new ATOM 0 HG CYS A 66 5.338 9.606 -0.376 1.00 0.00 H new ATOM 808 N ALA A 67 1.260 7.551 -3.154 1.00 0.00 N ATOM 809 CA ALA A 67 1.081 6.969 -4.473 1.00 0.00 C ATOM 810 C ALA A 67 -0.095 7.651 -5.172 1.00 0.00 C ATOM 811 O ALA A 67 -0.064 7.861 -6.384 1.00 0.00 O ATOM 812 CB ALA A 67 0.884 5.456 -4.340 1.00 0.00 C ATOM 0 H ALA A 67 1.106 6.907 -2.379 1.00 0.00 H new ATOM 0 HA ALA A 67 1.967 7.130 -5.087 1.00 0.00 H new ATOM 0 HB1 ALA A 67 0.750 5.018 -5.329 1.00 0.00 H new ATOM 0 HB2 ALA A 67 1.760 5.015 -3.864 1.00 0.00 H new ATOM 0 HB3 ALA A 67 0.002 5.256 -3.732 1.00 0.00 H new ATOM 818 N ARG A 68 -1.104 7.980 -4.379 1.00 0.00 N ATOM 819 CA ARG A 68 -2.289 8.635 -4.907 1.00 0.00 C ATOM 820 C ARG A 68 -1.930 10.015 -5.463 1.00 0.00 C ATOM 821 O ARG A 68 -2.181 10.302 -6.631 1.00 0.00 O ATOM 822 CB ARG A 68 -3.360 8.792 -3.825 1.00 0.00 C ATOM 823 CG ARG A 68 -4.725 9.099 -4.447 1.00 0.00 C ATOM 824 CD ARG A 68 -5.860 8.658 -3.521 1.00 0.00 C ATOM 825 NE ARG A 68 -7.165 8.854 -4.191 1.00 0.00 N ATOM 826 CZ ARG A 68 -8.330 8.343 -3.742 1.00 0.00 C ATOM 827 NH1 ARG A 68 -8.363 7.599 -2.616 1.00 0.00 N ATOM 828 NH2 ARG A 68 -9.438 8.582 -4.420 1.00 0.00 N ATOM 0 H ARG A 68 -1.125 7.805 -3.374 1.00 0.00 H new ATOM 0 HA ARG A 68 -2.685 8.009 -5.707 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -3.422 7.878 -3.234 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -3.078 9.594 -3.143 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -4.807 10.168 -4.645 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -4.815 8.589 -5.406 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -5.734 7.609 -3.252 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -5.828 9.231 -2.594 1.00 0.00 H new ATOM 0 HE ARG A 68 -7.185 9.410 -5.046 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -7.503 7.420 -2.098 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -9.248 7.216 -2.283 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -9.405 9.146 -5.270 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -10.327 8.203 -4.094 1.00 0.00 H new