USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 333 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: B 26 THR OG1 : rot 180:sc= 0.385 USER MOD Set 1.2: B 28 LYS NZ :NH3+ -131:sc= 1.95 (180deg=-0.0324) USER MOD Set 2.1: A 8 THR OG1 : rot 180:sc= 0.456 USER MOD Set 2.2: A 9 SER OG : rot 71:sc= 0.366 USER MOD Set 3.1: A 5 GLN : amide:sc= -2.54! C(o=-1.9!,f=-4.8!) USER MOD Set 3.2: A 15 GLN : amide:sc= 0.664 K(o=-1.9,f=-4.8) USER MOD Single : A 12 SER OG : rot 128:sc= 0.562 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.445 X(o=-0.45,f=-0.065) USER MOD Single : A 19 TYR OH : rot 106:sc= 0.129 USER MOD Single : A 21 ASN : amide:sc= 1.84! C(o=1.8!,f=-6!) USER MOD Single : B 5 HIS : no HD1:sc= -34.3! C(o=-34!,f=-42!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0275 USER MOD Single : B 10 HIS :FLIP no HD1:sc= -3.86 F(o=-7.5!,f=-3.9) USER MOD Single : B 16 TYR OH : rot -102:sc= 0.111 USER MOD Single : B 25 TYR OH : rot 51:sc= -2.86 USER MOD Single : B 29 THR OG1 : rot 40:sc= 0.343 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 4.283 -6.153 -7.049 1.00 1.99 N ATOM 11 CA ILE A 2 3.479 -5.091 -6.345 1.00 1.61 C ATOM 12 C ILE A 2 3.847 -4.798 -4.832 1.00 1.04 C ATOM 13 O ILE A 2 4.177 -3.683 -4.437 1.00 0.80 O ATOM 14 CB ILE A 2 2.008 -5.575 -6.587 1.00 1.83 C ATOM 15 CG1 ILE A 2 1.018 -4.532 -6.136 1.00 1.41 C ATOM 16 CG2 ILE A 2 1.684 -6.878 -5.829 1.00 2.10 C ATOM 17 CD1 ILE A 2 1.049 -3.307 -7.094 1.00 1.32 C ATOM 0 HA ILE A 2 3.686 -4.098 -6.744 1.00 1.61 H new ATOM 0 HB ILE A 2 1.927 -5.752 -7.660 1.00 1.83 H new ATOM 0 HG12 ILE A 2 0.015 -4.959 -6.113 1.00 1.41 H new ATOM 0 HG13 ILE A 2 1.252 -4.214 -5.120 1.00 1.41 H new ATOM 0 HG21 ILE A 2 0.653 -7.170 -6.031 1.00 2.10 H new ATOM 0 HG22 ILE A 2 2.357 -7.669 -6.161 1.00 2.10 H new ATOM 0 HG23 ILE A 2 1.813 -6.718 -4.759 1.00 2.10 H new ATOM 0 HD11 ILE A 2 0.329 -2.562 -6.756 1.00 1.32 H new ATOM 0 HD12 ILE A 2 2.048 -2.871 -7.095 1.00 1.32 H new ATOM 0 HD13 ILE A 2 0.792 -3.628 -8.103 1.00 1.32 H new ATOM 29 N VAL A 3 3.789 -5.778 -3.969 1.00 1.02 N ATOM 30 CA VAL A 3 4.154 -5.430 -2.559 1.00 0.70 C ATOM 31 C VAL A 3 5.678 -5.239 -2.408 1.00 0.64 C ATOM 32 O VAL A 3 6.102 -4.364 -1.672 1.00 0.64 O ATOM 33 CB VAL A 3 3.605 -6.550 -1.646 1.00 1.36 C ATOM 34 CG1 VAL A 3 4.447 -7.780 -1.713 1.00 1.76 C ATOM 35 CG2 VAL A 3 3.584 -6.049 -0.213 1.00 2.83 C ATOM 0 H VAL A 3 3.523 -6.745 -4.156 1.00 1.02 H new ATOM 0 HA VAL A 3 3.710 -4.478 -2.270 1.00 0.70 H new ATOM 0 HB VAL A 3 2.602 -6.805 -1.988 1.00 1.36 H new ATOM 0 HG11 VAL A 3 4.028 -8.544 -1.058 1.00 1.76 H new ATOM 0 HG12 VAL A 3 4.467 -8.152 -2.737 1.00 1.76 H new ATOM 0 HG13 VAL A 3 5.462 -7.544 -1.393 1.00 1.76 H new ATOM 0 HG21 VAL A 3 3.198 -6.831 0.440 1.00 2.83 H new ATOM 0 HG22 VAL A 3 4.596 -5.785 0.095 1.00 2.83 H new ATOM 0 HG23 VAL A 3 2.943 -5.170 -0.144 1.00 2.83 H new ATOM 45 N GLU A 4 6.466 -6.044 -3.099 1.00 0.68 N ATOM 46 CA GLU A 4 7.966 -5.919 -3.021 1.00 0.68 C ATOM 47 C GLU A 4 8.204 -4.386 -3.150 1.00 0.59 C ATOM 48 O GLU A 4 8.976 -3.758 -2.453 1.00 0.53 O ATOM 49 CB GLU A 4 8.623 -6.733 -4.189 1.00 0.77 C ATOM 50 CG GLU A 4 9.023 -5.879 -5.479 1.00 1.07 C ATOM 51 CD GLU A 4 9.261 -6.750 -6.680 1.00 1.68 C ATOM 52 OE1 GLU A 4 9.802 -7.822 -6.519 1.00 2.63 O ATOM 53 OE2 GLU A 4 8.851 -6.337 -7.742 1.00 1.59 O ATOM 0 H GLU A 4 6.132 -6.785 -3.716 1.00 0.68 H new ATOM 0 HA GLU A 4 8.406 -6.317 -2.107 1.00 0.68 H new ATOM 0 HB2 GLU A 4 9.518 -7.225 -3.808 1.00 0.77 H new ATOM 0 HB3 GLU A 4 7.933 -7.519 -4.494 1.00 0.77 H new ATOM 0 HG2 GLU A 4 8.230 -5.165 -5.701 1.00 1.07 H new ATOM 0 HG3 GLU A 4 9.922 -5.301 -5.266 1.00 1.07 H new ATOM 60 N GLN A 5 7.468 -3.844 -4.094 1.00 0.66 N ATOM 61 CA GLN A 5 7.481 -2.404 -4.411 1.00 0.71 C ATOM 62 C GLN A 5 7.031 -1.675 -3.123 1.00 0.60 C ATOM 63 O GLN A 5 7.822 -0.890 -2.632 1.00 0.59 O ATOM 64 CB GLN A 5 6.540 -2.226 -5.650 1.00 1.09 C ATOM 65 CG GLN A 5 6.706 -0.803 -6.260 1.00 0.86 C ATOM 66 CD GLN A 5 6.047 0.238 -5.384 1.00 0.96 C ATOM 67 OE1 GLN A 5 4.957 0.700 -5.614 1.00 2.24 O ATOM 68 NE2 GLN A 5 6.643 0.667 -4.342 1.00 1.11 N ATOM 0 H GLN A 5 6.830 -4.384 -4.679 1.00 0.66 H new ATOM 0 HA GLN A 5 8.448 -1.983 -4.686 1.00 0.71 H new ATOM 0 HB2 GLN A 5 6.772 -2.980 -6.402 1.00 1.09 H new ATOM 0 HB3 GLN A 5 5.503 -2.382 -5.352 1.00 1.09 H new ATOM 0 HG2 GLN A 5 7.765 -0.572 -6.372 1.00 0.86 H new ATOM 0 HG3 GLN A 5 6.266 -0.777 -7.257 1.00 0.86 H new ATOM 0 HE21 GLN A 5 7.567 0.310 -4.100 1.00 1.11 H new ATOM 0 HE22 GLN A 5 6.195 1.367 -3.750 1.00 1.11 H new ATOM 77 N CYS A 6 5.851 -1.904 -2.595 1.00 0.55 N ATOM 78 CA CYS A 6 5.526 -1.131 -1.318 1.00 0.50 C ATOM 79 C CYS A 6 6.322 -1.519 -0.062 1.00 0.47 C ATOM 80 O CYS A 6 6.050 -0.932 0.961 1.00 0.53 O ATOM 81 CB CYS A 6 4.010 -1.235 -1.012 1.00 0.30 C ATOM 82 SG CYS A 6 3.187 0.313 -0.520 1.00 0.38 S ATOM 0 H CYS A 6 5.136 -2.540 -2.948 1.00 0.55 H new ATOM 0 HA CYS A 6 5.832 -0.109 -1.539 1.00 0.50 H new ATOM 0 HB2 CYS A 6 3.507 -1.625 -1.897 1.00 0.30 H new ATOM 0 HB3 CYS A 6 3.869 -1.967 -0.216 1.00 0.30 H new ATOM 87 N CYS A 7 7.236 -2.459 -0.088 1.00 0.90 N ATOM 88 CA CYS A 7 8.010 -2.784 1.141 1.00 1.19 C ATOM 89 C CYS A 7 9.564 -2.582 0.988 1.00 1.16 C ATOM 90 O CYS A 7 10.230 -2.189 1.924 1.00 1.37 O ATOM 91 CB CYS A 7 7.640 -4.224 1.582 1.00 1.29 C ATOM 92 SG CYS A 7 8.364 -5.735 0.917 1.00 1.44 S ATOM 0 H CYS A 7 7.476 -3.013 -0.910 1.00 0.90 H new ATOM 0 HA CYS A 7 7.731 -2.074 1.920 1.00 1.19 H new ATOM 0 HB2 CYS A 7 7.812 -4.260 2.658 1.00 1.29 H new ATOM 0 HB3 CYS A 7 6.565 -4.316 1.428 1.00 1.29 H new ATOM 97 N THR A 8 10.158 -2.825 -0.147 1.00 0.99 N ATOM 98 CA THR A 8 11.666 -2.638 -0.373 1.00 1.04 C ATOM 99 C THR A 8 12.462 -1.552 0.382 1.00 1.59 C ATOM 100 O THR A 8 13.382 -1.810 1.124 1.00 2.04 O ATOM 101 CB THR A 8 11.975 -2.369 -1.899 1.00 1.84 C ATOM 102 OG1 THR A 8 13.334 -1.938 -1.974 1.00 3.47 O ATOM 103 CG2 THR A 8 11.355 -1.082 -2.477 1.00 2.95 C ATOM 0 H THR A 8 9.661 -3.159 -0.973 1.00 0.99 H new ATOM 0 HA THR A 8 12.007 -3.586 0.043 1.00 1.04 H new ATOM 0 HB THR A 8 11.643 -3.276 -2.404 1.00 1.84 H new ATOM 0 HG1 THR A 8 13.570 -1.760 -2.908 1.00 3.47 H new ATOM 0 HG21 THR A 8 11.625 -0.989 -3.529 1.00 2.95 H new ATOM 0 HG22 THR A 8 10.270 -1.127 -2.384 1.00 2.95 H new ATOM 0 HG23 THR A 8 11.731 -0.219 -1.928 1.00 2.95 H new ATOM 111 N SER A 9 12.053 -0.352 0.103 1.00 2.24 N ATOM 112 CA SER A 9 12.611 0.908 0.638 1.00 3.14 C ATOM 113 C SER A 9 11.432 1.765 1.092 1.00 2.74 C ATOM 114 O SER A 9 11.054 1.571 2.221 1.00 3.82 O ATOM 115 CB SER A 9 13.426 1.597 -0.490 1.00 4.19 C ATOM 116 OG SER A 9 14.377 0.616 -0.895 1.00 4.70 O ATOM 0 H SER A 9 11.277 -0.188 -0.539 1.00 2.24 H new ATOM 0 HA SER A 9 13.279 0.745 1.484 1.00 3.14 H new ATOM 0 HB2 SER A 9 12.784 1.893 -1.319 1.00 4.19 H new ATOM 0 HB3 SER A 9 13.917 2.501 -0.129 1.00 4.19 H new ATOM 0 HG SER A 9 13.919 -0.106 -1.373 1.00 4.70 H new ATOM 122 N ILE A 10 10.905 2.625 0.242 1.00 1.56 N ATOM 123 CA ILE A 10 9.741 3.547 0.494 1.00 1.01 C ATOM 124 C ILE A 10 8.639 3.505 -0.601 1.00 1.02 C ATOM 125 O ILE A 10 8.941 3.390 -1.776 1.00 1.81 O ATOM 126 CB ILE A 10 10.263 4.974 0.630 1.00 1.12 C ATOM 127 CG1 ILE A 10 10.523 5.346 2.078 1.00 1.53 C ATOM 128 CG2 ILE A 10 9.314 6.040 0.050 1.00 0.86 C ATOM 129 CD1 ILE A 10 11.473 4.335 2.671 1.00 1.58 C ATOM 0 H ILE A 10 11.275 2.729 -0.703 1.00 1.56 H new ATOM 0 HA ILE A 10 9.265 3.200 1.411 1.00 1.01 H new ATOM 0 HB ILE A 10 11.189 4.972 0.055 1.00 1.12 H new ATOM 0 HG12 ILE A 10 10.949 6.347 2.141 1.00 1.53 H new ATOM 0 HG13 ILE A 10 9.588 5.361 2.639 1.00 1.53 H new ATOM 0 HG21 ILE A 10 9.753 7.029 0.183 1.00 0.86 H new ATOM 0 HG22 ILE A 10 9.161 5.851 -1.013 1.00 0.86 H new ATOM 0 HG23 ILE A 10 8.356 5.995 0.568 1.00 0.86 H new ATOM 0 HD11 ILE A 10 11.670 4.588 3.713 1.00 1.58 H new ATOM 0 HD12 ILE A 10 11.027 3.342 2.617 1.00 1.58 H new ATOM 0 HD13 ILE A 10 12.409 4.343 2.112 1.00 1.58 H new ATOM 141 N CYS A 11 7.401 3.604 -0.183 1.00 0.73 N ATOM 142 CA CYS A 11 6.237 3.573 -1.147 1.00 0.98 C ATOM 143 C CYS A 11 5.621 4.983 -1.273 1.00 1.41 C ATOM 144 O CYS A 11 6.307 5.990 -1.304 1.00 2.20 O ATOM 145 CB CYS A 11 5.190 2.522 -0.602 1.00 0.70 C ATOM 146 SG CYS A 11 3.849 1.872 -1.633 1.00 1.30 S ATOM 0 H CYS A 11 7.136 3.707 0.797 1.00 0.73 H new ATOM 0 HA CYS A 11 6.560 3.275 -2.145 1.00 0.98 H new ATOM 0 HB2 CYS A 11 5.762 1.662 -0.253 1.00 0.70 H new ATOM 0 HB3 CYS A 11 4.722 2.971 0.274 1.00 0.70 H new ATOM 151 N SER A 12 4.326 5.074 -1.346 1.00 1.04 N ATOM 152 CA SER A 12 3.690 6.412 -1.468 1.00 1.51 C ATOM 153 C SER A 12 2.186 6.472 -1.176 1.00 0.72 C ATOM 154 O SER A 12 1.408 5.661 -1.613 1.00 0.45 O ATOM 155 CB SER A 12 4.006 6.925 -2.901 1.00 2.49 C ATOM 156 OG SER A 12 3.004 7.901 -3.185 1.00 2.83 O ATOM 0 H SER A 12 3.682 4.283 -1.327 1.00 1.04 H new ATOM 0 HA SER A 12 4.110 7.049 -0.689 1.00 1.51 H new ATOM 0 HB2 SER A 12 5.004 7.361 -2.951 1.00 2.49 H new ATOM 0 HB3 SER A 12 3.977 6.111 -3.625 1.00 2.49 H new ATOM 0 HG SER A 12 3.431 8.731 -3.484 1.00 2.83 H new ATOM 162 N LEU A 13 1.813 7.434 -0.398 1.00 0.55 N ATOM 163 CA LEU A 13 0.381 7.680 -0.011 1.00 0.76 C ATOM 164 C LEU A 13 -0.518 7.505 -1.283 1.00 0.81 C ATOM 165 O LEU A 13 -1.511 6.797 -1.348 1.00 1.10 O ATOM 166 CB LEU A 13 0.373 9.116 0.584 1.00 1.08 C ATOM 167 CG LEU A 13 -1.034 9.584 0.963 1.00 1.01 C ATOM 168 CD1 LEU A 13 -1.579 8.723 2.104 1.00 2.43 C ATOM 169 CD2 LEU A 13 -0.936 11.012 1.489 1.00 0.78 C ATOM 0 H LEU A 13 2.466 8.101 0.013 1.00 0.55 H new ATOM 0 HA LEU A 13 -0.020 6.984 0.726 1.00 0.76 H new ATOM 0 HB2 LEU A 13 1.012 9.144 1.467 1.00 1.08 H new ATOM 0 HB3 LEU A 13 0.800 9.809 -0.141 1.00 1.08 H new ATOM 0 HG LEU A 13 -1.683 9.514 0.090 1.00 1.01 H new ATOM 0 HD11 LEU A 13 -2.581 9.062 2.369 1.00 2.43 H new ATOM 0 HD12 LEU A 13 -1.620 7.681 1.786 1.00 2.43 H new ATOM 0 HD13 LEU A 13 -0.925 8.812 2.971 1.00 2.43 H new ATOM 0 HD21 LEU A 13 -1.929 11.367 1.766 1.00 0.78 H new ATOM 0 HD22 LEU A 13 -0.286 11.034 2.364 1.00 0.78 H new ATOM 0 HD23 LEU A 13 -0.523 11.658 0.714 1.00 0.78 H new ATOM 181 N TYR A 14 -0.065 8.203 -2.288 1.00 0.79 N ATOM 182 CA TYR A 14 -0.732 8.216 -3.634 1.00 1.33 C ATOM 183 C TYR A 14 -0.657 6.756 -4.121 1.00 1.12 C ATOM 184 O TYR A 14 -1.610 6.236 -4.663 1.00 1.45 O ATOM 185 CB TYR A 14 0.047 9.201 -4.579 1.00 1.70 C ATOM 186 CG TYR A 14 0.828 10.236 -3.755 1.00 1.63 C ATOM 187 CD1 TYR A 14 0.225 10.984 -2.764 1.00 2.53 C ATOM 188 CD2 TYR A 14 2.169 10.406 -3.994 1.00 0.86 C ATOM 189 CE1 TYR A 14 0.973 11.884 -2.023 1.00 2.77 C ATOM 190 CE2 TYR A 14 2.910 11.303 -3.255 1.00 1.15 C ATOM 191 CZ TYR A 14 2.312 12.038 -2.270 1.00 2.12 C ATOM 192 OH TYR A 14 3.070 12.912 -1.529 1.00 2.57 O ATOM 0 H TYR A 14 0.769 8.787 -2.235 1.00 0.79 H new ATOM 0 HA TYR A 14 -1.766 8.561 -3.612 1.00 1.33 H new ATOM 0 HB2 TYR A 14 0.734 8.639 -5.212 1.00 1.70 H new ATOM 0 HB3 TYR A 14 -0.654 9.709 -5.241 1.00 1.70 H new ATOM 0 HD1 TYR A 14 -0.830 10.867 -2.566 1.00 2.53 H new ATOM 0 HD2 TYR A 14 2.649 9.830 -4.771 1.00 0.86 H new ATOM 0 HE1 TYR A 14 0.499 12.467 -1.247 1.00 2.77 H new ATOM 0 HE2 TYR A 14 3.964 11.425 -3.455 1.00 1.15 H new ATOM 0 HH TYR A 14 3.998 12.889 -1.844 1.00 2.57 H new ATOM 202 N GLN A 15 0.492 6.143 -3.915 1.00 0.69 N ATOM 203 CA GLN A 15 0.687 4.703 -4.328 1.00 0.61 C ATOM 204 C GLN A 15 -0.558 3.991 -3.768 1.00 0.30 C ATOM 205 O GLN A 15 -1.404 3.595 -4.530 1.00 0.47 O ATOM 206 CB GLN A 15 1.931 4.048 -3.674 1.00 0.62 C ATOM 207 CG GLN A 15 2.632 3.156 -4.723 1.00 1.15 C ATOM 208 CD GLN A 15 3.693 3.988 -5.392 1.00 1.49 C ATOM 209 OE1 GLN A 15 3.527 5.127 -5.762 1.00 2.29 O ATOM 210 NE2 GLN A 15 4.833 3.459 -5.572 1.00 1.53 N ATOM 0 H GLN A 15 1.305 6.576 -3.478 1.00 0.69 H new ATOM 0 HA GLN A 15 0.825 4.633 -5.407 1.00 0.61 H new ATOM 0 HB2 GLN A 15 2.616 4.815 -3.313 1.00 0.62 H new ATOM 0 HB3 GLN A 15 1.634 3.453 -2.810 1.00 0.62 H new ATOM 0 HG2 GLN A 15 3.075 2.281 -4.247 1.00 1.15 H new ATOM 0 HG3 GLN A 15 1.913 2.790 -5.456 1.00 1.15 H new ATOM 0 HE21 GLN A 15 5.003 2.500 -5.270 1.00 1.53 H new ATOM 0 HE22 GLN A 15 5.579 3.993 -6.018 1.00 1.53 H new ATOM 219 N LEU A 16 -0.629 3.871 -2.457 1.00 0.15 N ATOM 220 CA LEU A 16 -1.777 3.208 -1.757 1.00 0.55 C ATOM 221 C LEU A 16 -3.081 3.495 -2.510 1.00 0.76 C ATOM 222 O LEU A 16 -3.758 2.592 -2.950 1.00 0.76 O ATOM 223 CB LEU A 16 -1.863 3.748 -0.308 1.00 0.88 C ATOM 224 CG LEU A 16 -0.775 3.188 0.606 1.00 1.01 C ATOM 225 CD1 LEU A 16 0.585 3.792 0.345 1.00 1.82 C ATOM 226 CD2 LEU A 16 -1.169 3.544 2.030 1.00 1.17 C ATOM 0 H LEU A 16 0.091 4.220 -1.824 1.00 0.15 H new ATOM 0 HA LEU A 16 -1.622 2.129 -1.732 1.00 0.55 H new ATOM 0 HB2 LEU A 16 -1.789 4.835 -0.327 1.00 0.88 H new ATOM 0 HB3 LEU A 16 -2.840 3.502 0.108 1.00 0.88 H new ATOM 0 HG LEU A 16 -0.698 2.115 0.428 1.00 1.01 H new ATOM 0 HD11 LEU A 16 1.315 3.353 1.026 1.00 1.82 H new ATOM 0 HD12 LEU A 16 0.882 3.590 -0.684 1.00 1.82 H new ATOM 0 HD13 LEU A 16 0.541 4.869 0.505 1.00 1.82 H new ATOM 0 HD21 LEU A 16 -0.418 3.163 2.722 1.00 1.17 H new ATOM 0 HD22 LEU A 16 -1.236 4.627 2.129 1.00 1.17 H new ATOM 0 HD23 LEU A 16 -2.136 3.098 2.262 1.00 1.17 H new ATOM 238 N GLU A 17 -3.364 4.762 -2.608 1.00 1.06 N ATOM 239 CA GLU A 17 -4.588 5.249 -3.316 1.00 1.47 C ATOM 240 C GLU A 17 -4.865 4.468 -4.650 1.00 1.64 C ATOM 241 O GLU A 17 -5.833 3.747 -4.821 1.00 1.92 O ATOM 242 CB GLU A 17 -4.326 6.762 -3.521 1.00 1.50 C ATOM 243 CG GLU A 17 -5.660 7.535 -3.592 1.00 1.89 C ATOM 244 CD GLU A 17 -6.553 7.180 -4.773 1.00 3.31 C ATOM 245 OE1 GLU A 17 -6.072 6.751 -5.798 1.00 3.70 O ATOM 246 OE2 GLU A 17 -7.740 7.350 -4.614 1.00 4.39 O ATOM 0 H GLU A 17 -2.784 5.504 -2.217 1.00 1.06 H new ATOM 0 HA GLU A 17 -5.500 5.076 -2.744 1.00 1.47 H new ATOM 0 HB2 GLU A 17 -3.719 7.147 -2.702 1.00 1.50 H new ATOM 0 HB3 GLU A 17 -3.759 6.918 -4.439 1.00 1.50 H new ATOM 0 HG2 GLU A 17 -6.215 7.356 -2.671 1.00 1.89 H new ATOM 0 HG3 GLU A 17 -5.441 8.602 -3.630 1.00 1.89 H new ATOM 253 N ASN A 18 -3.938 4.654 -5.544 1.00 1.54 N ATOM 254 CA ASN A 18 -3.922 4.043 -6.923 1.00 1.66 C ATOM 255 C ASN A 18 -3.878 2.496 -6.945 1.00 1.49 C ATOM 256 O ASN A 18 -4.487 1.797 -7.724 1.00 2.01 O ATOM 257 CB ASN A 18 -2.684 4.599 -7.627 1.00 1.69 C ATOM 258 CG ASN A 18 -2.722 6.106 -7.814 1.00 2.22 C ATOM 259 OD1 ASN A 18 -1.850 6.681 -8.418 1.00 2.12 O ATOM 260 ND2 ASN A 18 -3.665 6.842 -7.350 1.00 2.92 N ATOM 0 H ASN A 18 -3.128 5.248 -5.368 1.00 1.54 H new ATOM 0 HA ASN A 18 -4.857 4.304 -7.419 1.00 1.66 H new ATOM 0 HB2 ASN A 18 -1.798 4.334 -7.050 1.00 1.69 H new ATOM 0 HB3 ASN A 18 -2.584 4.122 -8.602 1.00 1.69 H new ATOM 0 HD21 ASN A 18 -3.646 7.850 -7.502 1.00 2.92 H new ATOM 0 HD22 ASN A 18 -4.433 6.419 -6.829 1.00 2.92 H new ATOM 267 N TYR A 19 -3.088 2.075 -6.025 1.00 0.74 N ATOM 268 CA TYR A 19 -2.724 0.673 -5.678 1.00 0.42 C ATOM 269 C TYR A 19 -3.825 -0.151 -4.960 1.00 0.59 C ATOM 270 O TYR A 19 -3.821 -1.361 -5.043 1.00 0.90 O ATOM 271 CB TYR A 19 -1.448 0.958 -4.897 1.00 0.59 C ATOM 272 CG TYR A 19 -0.574 -0.155 -4.413 1.00 1.16 C ATOM 273 CD1 TYR A 19 -0.837 -1.470 -4.633 1.00 2.27 C ATOM 274 CD2 TYR A 19 0.543 0.212 -3.700 1.00 1.78 C ATOM 275 CE1 TYR A 19 0.012 -2.413 -4.140 1.00 3.07 C ATOM 276 CE2 TYR A 19 1.389 -0.741 -3.212 1.00 2.37 C ATOM 277 CZ TYR A 19 1.127 -2.070 -3.430 1.00 2.85 C ATOM 278 OH TYR A 19 1.947 -3.067 -2.966 1.00 3.72 O ATOM 0 H TYR A 19 -2.613 2.738 -5.413 1.00 0.74 H new ATOM 0 HA TYR A 19 -2.592 -0.005 -6.521 1.00 0.42 H new ATOM 0 HB2 TYR A 19 -0.828 1.601 -5.522 1.00 0.59 H new ATOM 0 HB3 TYR A 19 -1.733 1.543 -4.022 1.00 0.59 H new ATOM 0 HD1 TYR A 19 -1.712 -1.764 -5.194 1.00 2.27 H new ATOM 0 HD2 TYR A 19 0.751 1.257 -3.526 1.00 1.78 H new ATOM 0 HE1 TYR A 19 -0.201 -3.457 -4.315 1.00 3.07 H new ATOM 0 HE2 TYR A 19 2.266 -0.449 -2.653 1.00 2.37 H new ATOM 0 HH TYR A 19 2.762 -3.099 -3.509 1.00 3.72 H new ATOM 288 N CYS A 20 -4.717 0.508 -4.281 1.00 0.98 N ATOM 289 CA CYS A 20 -5.816 -0.219 -3.555 1.00 1.32 C ATOM 290 C CYS A 20 -6.999 -0.669 -4.446 1.00 0.85 C ATOM 291 O CYS A 20 -7.000 -1.830 -4.743 1.00 1.43 O ATOM 292 CB CYS A 20 -6.217 0.740 -2.430 1.00 2.21 C ATOM 293 SG CYS A 20 -7.941 0.941 -1.950 1.00 2.64 S ATOM 0 H CYS A 20 -4.741 1.524 -4.191 1.00 0.98 H new ATOM 0 HA CYS A 20 -5.469 -1.180 -3.175 1.00 1.32 H new ATOM 0 HB2 CYS A 20 -5.672 0.431 -1.538 1.00 2.21 H new ATOM 0 HB3 CYS A 20 -5.845 1.727 -2.705 1.00 2.21 H new ATOM 298 N ASN A 21 -7.937 0.152 -4.827 1.00 0.17 N ATOM 299 CA ASN A 21 -9.089 -0.296 -5.713 1.00 0.57 C ATOM 300 C ASN A 21 -9.107 -1.700 -6.423 1.00 0.92 C ATOM 301 O ASN A 21 -10.029 -2.457 -6.167 1.00 1.42 O ATOM 302 CB ASN A 21 -9.301 0.764 -6.835 1.00 0.93 C ATOM 303 CG ASN A 21 -7.994 1.357 -7.262 1.00 0.99 C ATOM 304 OD1 ASN A 21 -7.878 2.560 -7.370 1.00 1.65 O ATOM 305 ND2 ASN A 21 -6.997 0.600 -7.507 1.00 0.52 N ATOM 306 OXT ASN A 21 -8.207 -1.951 -7.204 1.00 1.51 O ATOM 0 H ASN A 21 -7.969 1.137 -4.565 1.00 0.17 H new ATOM 0 HA ASN A 21 -9.870 -0.402 -4.960 1.00 0.57 H new ATOM 0 HB2 ASN A 21 -9.792 0.301 -7.691 1.00 0.93 H new ATOM 0 HB3 ASN A 21 -9.963 1.552 -6.476 1.00 0.93 H new ATOM 0 HD21 ASN A 21 -6.106 1.006 -7.793 1.00 0.52 H new ATOM 0 HD22 ASN A 21 -7.091 -0.412 -7.417 1.00 0.52 H new ATOM 383 N HIS B 5 7.708 1.669 4.516 1.00 0.48 N ATOM 384 CA HIS B 5 7.377 0.513 3.674 1.00 0.53 C ATOM 385 C HIS B 5 6.749 -0.715 4.329 1.00 0.70 C ATOM 386 O HIS B 5 6.990 -0.928 5.498 1.00 1.21 O ATOM 387 CB HIS B 5 8.663 0.126 2.996 1.00 1.19 C ATOM 388 CG HIS B 5 8.600 0.416 1.542 1.00 2.41 C ATOM 389 ND1 HIS B 5 9.474 0.067 0.686 1.00 1.95 N ATOM 390 CD2 HIS B 5 7.667 1.066 0.836 1.00 4.43 C ATOM 391 CE1 HIS B 5 9.108 0.476 -0.491 1.00 3.51 C ATOM 392 NE2 HIS B 5 7.976 1.100 -0.434 1.00 5.13 N ATOM 0 HA HIS B 5 6.575 0.841 3.013 1.00 0.53 H new ATOM 0 HB2 HIS B 5 9.494 0.671 3.444 1.00 1.19 H new ATOM 0 HB3 HIS B 5 8.856 -0.935 3.152 1.00 1.19 H new ATOM 0 HD2 HIS B 5 6.776 1.505 1.260 1.00 4.43 H new ATOM 0 HE1 HIS B 5 9.674 0.316 -1.397 1.00 3.51 H new ATOM 0 HE2 HIS B 5 7.449 1.520 -1.200 1.00 5.13 H new ATOM 400 N LEU B 6 5.987 -1.483 3.590 1.00 0.72 N ATOM 401 CA LEU B 6 5.361 -2.706 4.205 1.00 1.41 C ATOM 402 C LEU B 6 4.755 -3.891 3.410 1.00 1.29 C ATOM 403 O LEU B 6 3.825 -3.747 2.647 1.00 1.92 O ATOM 404 CB LEU B 6 4.278 -2.219 5.188 1.00 2.02 C ATOM 405 CG LEU B 6 4.705 -2.424 6.606 1.00 4.01 C ATOM 406 CD1 LEU B 6 3.698 -1.688 7.445 1.00 5.02 C ATOM 407 CD2 LEU B 6 4.623 -3.922 6.897 1.00 5.70 C ATOM 0 H LEU B 6 5.771 -1.325 2.606 1.00 0.72 H new ATOM 0 HA LEU B 6 6.262 -3.190 4.582 1.00 1.41 H new ATOM 0 HB2 LEU B 6 4.075 -1.162 5.016 1.00 2.02 H new ATOM 0 HB3 LEU B 6 3.348 -2.756 5.004 1.00 2.02 H new ATOM 0 HG LEU B 6 5.716 -2.070 6.806 1.00 4.01 H new ATOM 0 HD11 LEU B 6 3.953 -1.798 8.499 1.00 5.02 H new ATOM 0 HD12 LEU B 6 3.705 -0.631 7.178 1.00 5.02 H new ATOM 0 HD13 LEU B 6 2.705 -2.101 7.267 1.00 5.02 H new ATOM 0 HD21 LEU B 6 4.928 -4.110 7.926 1.00 5.70 H new ATOM 0 HD22 LEU B 6 3.598 -4.265 6.754 1.00 5.70 H new ATOM 0 HD23 LEU B 6 5.284 -4.461 6.218 1.00 5.70 H new ATOM 419 N CYS B 7 5.299 -5.059 3.637 1.00 1.36 N ATOM 420 CA CYS B 7 4.828 -6.302 2.976 1.00 1.26 C ATOM 421 C CYS B 7 3.965 -7.119 3.997 1.00 1.21 C ATOM 422 O CYS B 7 3.999 -8.329 4.081 1.00 2.34 O ATOM 423 CB CYS B 7 6.096 -7.112 2.475 1.00 1.99 C ATOM 424 SG CYS B 7 6.670 -6.822 0.780 1.00 2.25 S ATOM 0 H CYS B 7 6.079 -5.201 4.278 1.00 1.36 H new ATOM 0 HA CYS B 7 4.201 -6.086 2.111 1.00 1.26 H new ATOM 0 HB2 CYS B 7 6.922 -6.891 3.151 1.00 1.99 H new ATOM 0 HB3 CYS B 7 5.876 -8.175 2.577 1.00 1.99 H new ATOM 429 N GLY B 8 3.189 -6.398 4.773 1.00 0.17 N ATOM 430 CA GLY B 8 2.285 -7.030 5.826 1.00 0.61 C ATOM 431 C GLY B 8 1.000 -6.268 6.199 1.00 0.35 C ATOM 432 O GLY B 8 0.731 -5.188 5.701 1.00 0.76 O ATOM 0 H GLY B 8 3.134 -5.380 4.731 1.00 0.17 H new ATOM 0 HA2 GLY B 8 2.000 -8.022 5.475 1.00 0.61 H new ATOM 0 HA3 GLY B 8 2.871 -7.169 6.735 1.00 0.61 H new ATOM 436 N SER B 9 0.227 -6.858 7.079 1.00 0.39 N ATOM 437 CA SER B 9 -1.078 -6.244 7.570 1.00 0.70 C ATOM 438 C SER B 9 -1.043 -4.714 7.615 1.00 0.64 C ATOM 439 O SER B 9 -1.655 -4.098 6.788 1.00 0.35 O ATOM 440 CB SER B 9 -1.399 -6.781 8.973 1.00 1.32 C ATOM 441 OG SER B 9 -1.353 -8.193 8.764 1.00 1.92 O ATOM 0 H SER B 9 0.441 -7.764 7.496 1.00 0.39 H new ATOM 0 HA SER B 9 -1.850 -6.528 6.855 1.00 0.70 H new ATOM 0 HB2 SER B 9 -0.669 -6.453 9.713 1.00 1.32 H new ATOM 0 HB3 SER B 9 -2.377 -6.451 9.323 1.00 1.32 H new ATOM 0 HG SER B 9 -1.544 -8.655 9.607 1.00 1.92 H new ATOM 447 N HIS B 10 -0.338 -4.109 8.536 1.00 1.09 N ATOM 448 CA HIS B 10 -0.263 -2.604 8.622 1.00 1.37 C ATOM 449 C HIS B 10 -0.333 -1.862 7.252 1.00 1.20 C ATOM 450 O HIS B 10 -0.923 -0.805 7.153 1.00 1.29 O ATOM 451 CB HIS B 10 1.056 -2.238 9.427 1.00 1.81 C ATOM 452 CG HIS B 10 2.073 -3.369 9.603 1.00 2.73 C ATOM 453 ND1 HIS B 10 2.307 -4.539 8.918 1.00 3.80 N flip ATOM 454 CD2 HIS B 10 2.956 -3.381 10.538 1.00 3.91 C flip ATOM 455 CE1 HIS B 10 3.305 -5.207 9.453 1.00 5.08 C flip ATOM 456 NE2 HIS B 10 3.681 -4.456 10.453 1.00 5.42 N flip ATOM 0 H HIS B 10 0.202 -4.598 9.250 1.00 1.09 H new ATOM 0 HA HIS B 10 -1.154 -2.252 9.141 1.00 1.37 H new ATOM 0 HB2 HIS B 10 1.549 -1.409 8.919 1.00 1.81 H new ATOM 0 HB3 HIS B 10 0.767 -1.880 10.415 1.00 1.81 H new ATOM 0 HD2 HIS B 10 3.077 -2.610 11.285 1.00 3.91 H new ATOM 0 HE1 HIS B 10 3.717 -6.155 9.139 1.00 5.08 H new ATOM 0 HE2 HIS B 10 4.447 -4.684 11.087 1.00 5.42 H new ATOM 464 N LEU B 11 0.255 -2.414 6.222 1.00 1.05 N ATOM 465 CA LEU B 11 0.200 -1.740 4.880 1.00 1.24 C ATOM 466 C LEU B 11 -1.096 -2.192 4.266 1.00 0.82 C ATOM 467 O LEU B 11 -1.832 -1.361 3.774 1.00 0.75 O ATOM 468 CB LEU B 11 1.356 -2.176 3.976 1.00 1.51 C ATOM 469 CG LEU B 11 1.116 -2.004 2.451 1.00 1.41 C ATOM 470 CD1 LEU B 11 0.398 -3.176 1.804 1.00 2.32 C ATOM 471 CD2 LEU B 11 0.572 -0.643 2.023 1.00 3.18 C ATOM 0 H LEU B 11 0.768 -3.295 6.246 1.00 1.05 H new ATOM 0 HA LEU B 11 0.273 -0.658 4.991 1.00 1.24 H new ATOM 0 HB2 LEU B 11 2.244 -1.608 4.252 1.00 1.51 H new ATOM 0 HB3 LEU B 11 1.574 -3.225 4.175 1.00 1.51 H new ATOM 0 HG LEU B 11 2.125 -2.018 2.039 1.00 1.41 H new ATOM 0 HD11 LEU B 11 0.268 -2.980 0.740 1.00 2.32 H new ATOM 0 HD12 LEU B 11 0.988 -4.083 1.937 1.00 2.32 H new ATOM 0 HD13 LEU B 11 -0.578 -3.307 2.271 1.00 2.32 H new ATOM 0 HD21 LEU B 11 0.440 -0.628 0.941 1.00 3.18 H new ATOM 0 HD22 LEU B 11 -0.388 -0.466 2.508 1.00 3.18 H new ATOM 0 HD23 LEU B 11 1.275 0.138 2.314 1.00 3.18 H new ATOM 483 N VAL B 12 -1.345 -3.478 4.302 1.00 0.61 N ATOM 484 CA VAL B 12 -2.641 -3.975 3.702 1.00 0.39 C ATOM 485 C VAL B 12 -3.732 -3.006 4.186 1.00 0.11 C ATOM 486 O VAL B 12 -4.481 -2.485 3.390 1.00 0.28 O ATOM 487 CB VAL B 12 -2.882 -5.392 4.170 1.00 0.55 C ATOM 488 CG1 VAL B 12 -4.228 -5.935 3.664 1.00 1.34 C ATOM 489 CG2 VAL B 12 -1.773 -6.323 3.658 1.00 1.93 C ATOM 0 H VAL B 12 -0.736 -4.191 4.704 1.00 0.61 H new ATOM 0 HA VAL B 12 -2.628 -3.998 2.612 1.00 0.39 H new ATOM 0 HB VAL B 12 -2.889 -5.367 5.260 1.00 0.55 H new ATOM 0 HG11 VAL B 12 -4.366 -6.956 4.021 1.00 1.34 H new ATOM 0 HG12 VAL B 12 -5.037 -5.308 4.038 1.00 1.34 H new ATOM 0 HG13 VAL B 12 -4.237 -5.927 2.574 1.00 1.34 H new ATOM 0 HG21 VAL B 12 -1.962 -7.339 4.004 1.00 1.93 H new ATOM 0 HG22 VAL B 12 -1.759 -6.308 2.568 1.00 1.93 H new ATOM 0 HG23 VAL B 12 -0.809 -5.984 4.038 1.00 1.93 H new ATOM 499 N GLU B 13 -3.702 -2.831 5.480 1.00 0.18 N ATOM 500 CA GLU B 13 -4.578 -1.956 6.322 1.00 0.37 C ATOM 501 C GLU B 13 -4.442 -0.516 5.758 1.00 0.31 C ATOM 502 O GLU B 13 -5.392 0.179 5.458 1.00 0.30 O ATOM 503 CB GLU B 13 -4.058 -2.049 7.780 1.00 0.60 C ATOM 504 CG GLU B 13 -5.103 -2.740 8.715 1.00 1.24 C ATOM 505 CD GLU B 13 -5.231 -4.257 8.527 1.00 2.57 C ATOM 506 OE1 GLU B 13 -4.190 -4.903 8.547 1.00 2.78 O ATOM 507 OE2 GLU B 13 -6.376 -4.657 8.389 1.00 3.57 O ATOM 0 H GLU B 13 -3.017 -3.325 6.052 1.00 0.18 H new ATOM 0 HA GLU B 13 -5.627 -2.251 6.307 1.00 0.37 H new ATOM 0 HB2 GLU B 13 -3.123 -2.609 7.800 1.00 0.60 H new ATOM 0 HB3 GLU B 13 -3.838 -1.049 8.154 1.00 0.60 H new ATOM 0 HG2 GLU B 13 -4.832 -2.538 9.751 1.00 1.24 H new ATOM 0 HG3 GLU B 13 -6.078 -2.284 8.546 1.00 1.24 H new ATOM 514 N ALA B 14 -3.220 -0.080 5.628 1.00 0.34 N ATOM 515 CA ALA B 14 -2.945 1.285 5.082 1.00 0.40 C ATOM 516 C ALA B 14 -3.691 1.503 3.755 1.00 0.23 C ATOM 517 O ALA B 14 -4.559 2.351 3.725 1.00 0.26 O ATOM 518 CB ALA B 14 -1.484 1.408 4.871 1.00 0.60 C ATOM 0 H ALA B 14 -2.389 -0.615 5.879 1.00 0.34 H new ATOM 0 HA ALA B 14 -3.294 2.041 5.786 1.00 0.40 H new ATOM 0 HB1 ALA B 14 -1.256 2.396 4.472 1.00 0.60 H new ATOM 0 HB2 ALA B 14 -0.966 1.271 5.821 1.00 0.60 H new ATOM 0 HB3 ALA B 14 -1.153 0.647 4.165 1.00 0.60 H new ATOM 524 N LEU B 15 -3.395 0.806 2.670 1.00 0.11 N ATOM 525 CA LEU B 15 -4.237 1.136 1.455 1.00 0.22 C ATOM 526 C LEU B 15 -5.715 0.976 1.869 1.00 0.23 C ATOM 527 O LEU B 15 -6.525 1.840 1.638 1.00 0.37 O ATOM 528 CB LEU B 15 -3.945 0.213 0.234 1.00 0.36 C ATOM 529 CG LEU B 15 -2.575 -0.355 0.275 1.00 0.30 C ATOM 530 CD1 LEU B 15 -2.722 -1.564 1.159 1.00 1.02 C ATOM 531 CD2 LEU B 15 -2.274 -0.819 -1.137 1.00 0.74 C ATOM 0 H LEU B 15 -2.677 0.088 2.569 1.00 0.11 H new ATOM 0 HA LEU B 15 -3.999 2.151 1.136 1.00 0.22 H new ATOM 0 HB2 LEU B 15 -4.672 -0.599 0.212 1.00 0.36 H new ATOM 0 HB3 LEU B 15 -4.073 0.781 -0.687 1.00 0.36 H new ATOM 0 HG LEU B 15 -1.801 0.328 0.624 1.00 0.30 H new ATOM 0 HD11 LEU B 15 -1.758 -2.063 1.257 1.00 1.02 H new ATOM 0 HD12 LEU B 15 -3.072 -1.254 2.144 1.00 1.02 H new ATOM 0 HD13 LEU B 15 -3.443 -2.252 0.718 1.00 1.02 H new ATOM 0 HD21 LEU B 15 -1.273 -1.250 -1.173 1.00 0.74 H new ATOM 0 HD22 LEU B 15 -3.004 -1.571 -1.436 1.00 0.74 H new ATOM 0 HD23 LEU B 15 -2.328 0.030 -1.818 1.00 0.74 H new ATOM 543 N TYR B 16 -6.012 -0.131 2.472 1.00 0.11 N ATOM 544 CA TYR B 16 -7.378 -0.499 2.988 1.00 0.13 C ATOM 545 C TYR B 16 -8.114 0.677 3.691 1.00 0.38 C ATOM 546 O TYR B 16 -9.325 0.759 3.701 1.00 0.76 O ATOM 547 CB TYR B 16 -6.955 -1.669 3.767 1.00 0.46 C ATOM 548 CG TYR B 16 -7.689 -2.275 4.874 1.00 1.04 C ATOM 549 CD1 TYR B 16 -8.174 -1.552 5.918 1.00 2.02 C ATOM 550 CD2 TYR B 16 -7.776 -3.634 4.849 1.00 1.67 C ATOM 551 CE1 TYR B 16 -8.743 -2.215 6.961 1.00 2.98 C ATOM 552 CE2 TYR B 16 -8.339 -4.290 5.882 1.00 2.52 C ATOM 553 CZ TYR B 16 -8.824 -3.590 6.954 1.00 3.09 C ATOM 554 OH TYR B 16 -9.329 -4.287 8.017 1.00 4.16 O ATOM 0 H TYR B 16 -5.317 -0.857 2.646 1.00 0.11 H new ATOM 0 HA TYR B 16 -8.176 -0.724 2.281 1.00 0.13 H new ATOM 0 HB2 TYR B 16 -6.806 -2.468 3.041 1.00 0.46 H new ATOM 0 HB3 TYR B 16 -5.974 -1.416 4.168 1.00 0.46 H new ATOM 0 HD1 TYR B 16 -8.109 -0.474 5.919 1.00 2.02 H new ATOM 0 HD2 TYR B 16 -7.394 -4.185 4.002 1.00 1.67 H new ATOM 0 HE1 TYR B 16 -9.134 -1.659 7.800 1.00 2.98 H new ATOM 0 HE2 TYR B 16 -8.408 -5.368 5.865 1.00 2.52 H new ATOM 0 HH TYR B 16 -8.592 -4.669 8.538 1.00 4.16 H new ATOM 564 N LEU B 17 -7.374 1.568 4.282 1.00 0.29 N ATOM 565 CA LEU B 17 -8.011 2.742 4.969 1.00 0.34 C ATOM 566 C LEU B 17 -7.789 4.066 4.220 1.00 0.48 C ATOM 567 O LEU B 17 -8.665 4.902 4.169 1.00 0.69 O ATOM 568 CB LEU B 17 -7.481 2.775 6.420 1.00 0.43 C ATOM 569 CG LEU B 17 -6.012 2.933 6.516 1.00 1.60 C ATOM 570 CD1 LEU B 17 -5.606 4.406 6.609 1.00 2.59 C ATOM 571 CD2 LEU B 17 -5.504 2.215 7.768 1.00 2.56 C ATOM 0 H LEU B 17 -6.355 1.542 4.324 1.00 0.29 H new ATOM 0 HA LEU B 17 -9.094 2.622 4.976 1.00 0.34 H new ATOM 0 HB2 LEU B 17 -7.961 3.595 6.954 1.00 0.43 H new ATOM 0 HB3 LEU B 17 -7.772 1.853 6.924 1.00 0.43 H new ATOM 0 HG LEU B 17 -5.574 2.505 5.614 1.00 1.60 H new ATOM 0 HD11 LEU B 17 -4.521 4.481 6.678 1.00 2.59 H new ATOM 0 HD12 LEU B 17 -5.950 4.935 5.720 1.00 2.59 H new ATOM 0 HD13 LEU B 17 -6.057 4.853 7.495 1.00 2.59 H new ATOM 0 HD21 LEU B 17 -4.423 2.330 7.840 1.00 2.56 H new ATOM 0 HD22 LEU B 17 -5.975 2.647 8.651 1.00 2.56 H new ATOM 0 HD23 LEU B 17 -5.752 1.156 7.706 1.00 2.56 H new ATOM 583 N VAL B 18 -6.631 4.240 3.653 1.00 0.38 N ATOM 584 CA VAL B 18 -6.325 5.496 2.882 1.00 0.51 C ATOM 585 C VAL B 18 -7.262 5.518 1.645 1.00 0.52 C ATOM 586 O VAL B 18 -7.740 6.532 1.182 1.00 0.57 O ATOM 587 CB VAL B 18 -4.828 5.448 2.453 1.00 0.40 C ATOM 588 CG1 VAL B 18 -4.488 6.643 1.547 1.00 0.48 C ATOM 589 CG2 VAL B 18 -3.925 5.563 3.690 1.00 0.45 C ATOM 0 H VAL B 18 -5.868 3.564 3.686 1.00 0.38 H new ATOM 0 HA VAL B 18 -6.488 6.396 3.475 1.00 0.51 H new ATOM 0 HB VAL B 18 -4.666 4.506 1.929 1.00 0.40 H new ATOM 0 HG11 VAL B 18 -3.438 6.593 1.257 1.00 0.48 H new ATOM 0 HG12 VAL B 18 -5.113 6.612 0.654 1.00 0.48 H new ATOM 0 HG13 VAL B 18 -4.672 7.572 2.086 1.00 0.48 H new ATOM 0 HG21 VAL B 18 -2.880 5.529 3.382 1.00 0.45 H new ATOM 0 HG22 VAL B 18 -4.123 6.507 4.198 1.00 0.45 H new ATOM 0 HG23 VAL B 18 -4.131 4.735 4.369 1.00 0.45 H new ATOM 599 N CYS B 19 -7.466 4.327 1.158 1.00 0.51 N ATOM 600 CA CYS B 19 -8.320 4.030 -0.035 1.00 0.54 C ATOM 601 C CYS B 19 -9.388 2.897 0.016 1.00 0.83 C ATOM 602 O CYS B 19 -10.430 3.070 -0.584 1.00 1.50 O ATOM 603 CB CYS B 19 -7.377 3.752 -1.166 1.00 0.43 C ATOM 604 SG CYS B 19 -8.110 2.854 -2.548 1.00 1.32 S ATOM 0 H CYS B 19 -7.047 3.491 1.566 1.00 0.51 H new ATOM 0 HA CYS B 19 -8.954 4.911 -0.128 1.00 0.54 H new ATOM 0 HB2 CYS B 19 -6.981 4.699 -1.533 1.00 0.43 H new ATOM 0 HB3 CYS B 19 -6.531 3.180 -0.785 1.00 0.43 H new ATOM 609 N GLY B 20 -9.116 1.796 0.689 1.00 0.41 N ATOM 610 CA GLY B 20 -10.066 0.589 0.820 1.00 0.72 C ATOM 611 C GLY B 20 -11.475 0.880 0.379 1.00 0.77 C ATOM 612 O GLY B 20 -12.013 0.260 -0.512 1.00 0.78 O ATOM 0 H GLY B 20 -8.234 1.663 1.183 1.00 0.41 H new ATOM 0 HA2 GLY B 20 -9.673 -0.238 0.229 1.00 0.72 H new ATOM 0 HA3 GLY B 20 -10.080 0.260 1.859 1.00 0.72 H new ATOM 616 N GLU B 21 -11.975 1.843 1.090 1.00 0.95 N ATOM 617 CA GLU B 21 -13.343 2.429 0.938 1.00 1.31 C ATOM 618 C GLU B 21 -13.921 2.223 -0.514 1.00 1.07 C ATOM 619 O GLU B 21 -15.087 1.948 -0.720 1.00 0.84 O ATOM 620 CB GLU B 21 -13.078 3.889 1.402 1.00 1.57 C ATOM 621 CG GLU B 21 -14.392 4.746 1.358 1.00 2.14 C ATOM 622 CD GLU B 21 -15.239 4.562 2.620 1.00 1.88 C ATOM 623 OE1 GLU B 21 -15.622 3.437 2.876 1.00 1.55 O ATOM 624 OE2 GLU B 21 -15.446 5.581 3.251 1.00 2.79 O ATOM 0 H GLU B 21 -11.444 2.288 1.838 1.00 0.95 H new ATOM 0 HA GLU B 21 -14.142 1.966 1.517 1.00 1.31 H new ATOM 0 HB2 GLU B 21 -12.678 3.884 2.416 1.00 1.57 H new ATOM 0 HB3 GLU B 21 -12.322 4.345 0.763 1.00 1.57 H new ATOM 0 HG2 GLU B 21 -14.134 5.799 1.245 1.00 2.14 H new ATOM 0 HG3 GLU B 21 -14.979 4.465 0.483 1.00 2.14 H new ATOM 631 N ARG B 22 -13.072 2.354 -1.510 1.00 1.37 N ATOM 632 CA ARG B 22 -13.528 2.168 -2.938 1.00 1.23 C ATOM 633 C ARG B 22 -13.225 0.795 -3.658 1.00 1.26 C ATOM 634 O ARG B 22 -14.019 0.428 -4.502 1.00 1.45 O ATOM 635 CB ARG B 22 -12.956 3.405 -3.759 1.00 1.37 C ATOM 636 CG ARG B 22 -11.425 3.722 -3.697 1.00 1.56 C ATOM 637 CD ARG B 22 -10.589 2.643 -4.398 1.00 1.12 C ATOM 638 NE ARG B 22 -9.265 3.205 -4.942 1.00 1.69 N ATOM 639 CZ ARG B 22 -8.797 4.388 -4.849 1.00 2.36 C ATOM 640 NH1 ARG B 22 -8.973 5.056 -3.813 1.00 3.15 N ATOM 641 NH2 ARG B 22 -8.156 4.828 -5.825 1.00 2.93 N ATOM 0 H ARG B 22 -12.084 2.581 -1.401 1.00 1.37 H new ATOM 0 HA ARG B 22 -14.617 2.128 -2.904 1.00 1.23 H new ATOM 0 HB2 ARG B 22 -13.217 3.252 -4.806 1.00 1.37 H new ATOM 0 HB3 ARG B 22 -13.489 4.295 -3.424 1.00 1.37 H new ATOM 0 HG2 ARG B 22 -11.235 4.689 -4.164 1.00 1.56 H new ATOM 0 HG3 ARG B 22 -11.113 3.804 -2.656 1.00 1.56 H new ATOM 0 HD2 ARG B 22 -10.379 1.834 -3.698 1.00 1.12 H new ATOM 0 HD3 ARG B 22 -11.165 2.213 -5.218 1.00 1.12 H new ATOM 0 HE ARG B 22 -8.680 2.540 -5.447 1.00 1.69 H new ATOM 0 HH11 ARG B 22 -9.494 4.658 -3.032 1.00 3.15 H new ATOM 0 HH12 ARG B 22 -8.596 6.001 -3.746 1.00 3.15 H new ATOM 0 HH21 ARG B 22 -8.025 4.247 -6.653 1.00 2.93 H new ATOM 0 HH22 ARG B 22 -7.763 5.769 -5.795 1.00 2.93 H new ATOM 655 N GLY B 23 -12.169 0.055 -3.403 1.00 1.10 N ATOM 656 CA GLY B 23 -11.928 -1.270 -4.115 1.00 1.12 C ATOM 657 C GLY B 23 -10.739 -1.908 -3.389 1.00 1.15 C ATOM 658 O GLY B 23 -10.245 -1.231 -2.508 1.00 1.95 O ATOM 0 H GLY B 23 -11.449 0.306 -2.726 1.00 1.10 H new ATOM 0 HA2 GLY B 23 -12.809 -1.910 -4.065 1.00 1.12 H new ATOM 0 HA3 GLY B 23 -11.707 -1.115 -5.171 1.00 1.12 H new ATOM 662 N PHE B 24 -10.265 -3.099 -3.671 1.00 0.53 N ATOM 663 CA PHE B 24 -9.091 -3.539 -2.837 1.00 0.45 C ATOM 664 C PHE B 24 -8.022 -4.669 -3.183 1.00 0.54 C ATOM 665 O PHE B 24 -7.973 -5.730 -2.583 1.00 0.55 O ATOM 666 CB PHE B 24 -9.667 -3.828 -1.403 1.00 0.49 C ATOM 667 CG PHE B 24 -8.461 -3.451 -0.569 1.00 0.57 C ATOM 668 CD1 PHE B 24 -8.075 -2.130 -0.551 1.00 1.06 C ATOM 669 CD2 PHE B 24 -7.722 -4.385 0.105 1.00 0.63 C ATOM 670 CE1 PHE B 24 -6.980 -1.736 0.110 1.00 1.18 C ATOM 671 CE2 PHE B 24 -6.606 -3.991 0.782 1.00 0.72 C ATOM 672 CZ PHE B 24 -6.244 -2.665 0.775 1.00 0.84 C ATOM 0 H PHE B 24 -10.604 -3.745 -4.384 1.00 0.53 H new ATOM 0 HA PHE B 24 -8.426 -2.698 -3.035 1.00 0.45 H new ATOM 0 HB2 PHE B 24 -10.542 -3.220 -1.173 1.00 0.49 H new ATOM 0 HB3 PHE B 24 -9.959 -4.870 -1.271 1.00 0.49 H new ATOM 0 HD1 PHE B 24 -8.667 -1.398 -1.080 1.00 1.06 H new ATOM 0 HD2 PHE B 24 -8.020 -5.423 0.101 1.00 0.63 H new ATOM 0 HE1 PHE B 24 -6.686 -0.697 0.115 1.00 1.18 H new ATOM 0 HE2 PHE B 24 -6.011 -4.715 1.319 1.00 0.72 H new ATOM 0 HZ PHE B 24 -5.357 -2.355 1.308 1.00 0.84 H new ATOM 682 N TYR B 25 -7.196 -4.381 -4.141 1.00 1.12 N ATOM 683 CA TYR B 25 -6.046 -5.174 -4.733 1.00 1.46 C ATOM 684 C TYR B 25 -5.485 -6.517 -4.155 1.00 1.33 C ATOM 685 O TYR B 25 -4.927 -7.297 -4.902 1.00 2.10 O ATOM 686 CB TYR B 25 -4.876 -4.159 -4.845 1.00 1.72 C ATOM 687 CG TYR B 25 -4.088 -4.050 -3.516 1.00 1.29 C ATOM 688 CD1 TYR B 25 -4.709 -3.965 -2.281 1.00 0.26 C ATOM 689 CD2 TYR B 25 -2.710 -4.053 -3.555 1.00 2.21 C ATOM 690 CE1 TYR B 25 -3.948 -3.893 -1.129 1.00 0.27 C ATOM 691 CE2 TYR B 25 -1.970 -3.977 -2.385 1.00 2.07 C ATOM 692 CZ TYR B 25 -2.592 -3.902 -1.190 1.00 1.05 C ATOM 693 OH TYR B 25 -1.842 -3.857 -0.049 1.00 1.27 O ATOM 0 H TYR B 25 -7.282 -3.483 -4.618 1.00 1.12 H new ATOM 0 HA TYR B 25 -6.507 -5.590 -5.629 1.00 1.46 H new ATOM 0 HB2 TYR B 25 -4.202 -4.466 -5.644 1.00 1.72 H new ATOM 0 HB3 TYR B 25 -5.268 -3.179 -5.118 1.00 1.72 H new ATOM 0 HD1 TYR B 25 -5.787 -3.955 -2.218 1.00 0.26 H new ATOM 0 HD2 TYR B 25 -2.202 -4.115 -4.506 1.00 2.21 H new ATOM 0 HE1 TYR B 25 -4.438 -3.829 -0.169 1.00 0.27 H new ATOM 0 HE2 TYR B 25 -0.891 -3.978 -2.430 1.00 2.07 H new ATOM 0 HH TYR B 25 -2.152 -4.547 0.574 1.00 1.27 H new ATOM 703 N THR B 26 -5.617 -6.781 -2.879 1.00 0.60 N ATOM 704 CA THR B 26 -5.078 -8.074 -2.254 1.00 0.43 C ATOM 705 C THR B 26 -3.732 -8.635 -2.848 1.00 0.70 C ATOM 706 O THR B 26 -3.660 -9.581 -3.621 1.00 1.02 O ATOM 707 CB THR B 26 -6.186 -9.165 -2.345 1.00 0.59 C ATOM 708 OG1 THR B 26 -5.539 -10.428 -2.357 1.00 1.17 O ATOM 709 CG2 THR B 26 -6.847 -9.135 -3.676 1.00 1.54 C ATOM 0 H THR B 26 -6.080 -6.158 -2.217 1.00 0.60 H new ATOM 0 HA THR B 26 -4.825 -7.813 -1.226 1.00 0.43 H new ATOM 0 HB THR B 26 -6.886 -9.001 -1.526 1.00 0.59 H new ATOM 0 HG1 THR B 26 -6.211 -11.139 -2.413 1.00 1.17 H new ATOM 0 HG21 THR B 26 -7.617 -9.905 -3.717 1.00 1.54 H new ATOM 0 HG22 THR B 26 -7.303 -8.157 -3.834 1.00 1.54 H new ATOM 0 HG23 THR B 26 -6.107 -9.320 -4.454 1.00 1.54 H new ATOM 717 N PRO B 27 -2.653 -8.018 -2.441 1.00 0.73 N ATOM 718 CA PRO B 27 -1.324 -8.150 -3.114 1.00 1.09 C ATOM 719 C PRO B 27 -0.551 -9.458 -2.820 1.00 1.12 C ATOM 720 O PRO B 27 -0.937 -10.293 -2.026 1.00 1.43 O ATOM 721 CB PRO B 27 -0.601 -6.906 -2.646 1.00 1.23 C ATOM 722 CG PRO B 27 -1.100 -6.833 -1.172 1.00 0.97 C ATOM 723 CD PRO B 27 -2.596 -7.110 -1.267 1.00 0.60 C ATOM 0 HA PRO B 27 -1.425 -8.224 -4.197 1.00 1.09 H new ATOM 0 HB2 PRO B 27 0.482 -7.005 -2.714 1.00 1.23 H new ATOM 0 HB3 PRO B 27 -0.877 -6.023 -3.222 1.00 1.23 H new ATOM 0 HG2 PRO B 27 -0.598 -7.570 -0.545 1.00 0.97 H new ATOM 0 HG3 PRO B 27 -0.904 -5.855 -0.733 1.00 0.97 H new ATOM 0 HD2 PRO B 27 -2.984 -7.581 -0.364 1.00 0.60 H new ATOM 0 HD3 PRO B 27 -3.173 -6.199 -1.424 1.00 0.60 H new ATOM 731 N LYS B 28 0.535 -9.593 -3.509 1.00 1.42 N ATOM 732 CA LYS B 28 1.471 -10.719 -3.441 1.00 1.48 C ATOM 733 C LYS B 28 2.835 -10.029 -3.743 1.00 1.15 C ATOM 734 O LYS B 28 2.835 -8.860 -4.090 1.00 1.24 O ATOM 735 CB LYS B 28 1.015 -11.785 -4.509 1.00 2.05 C ATOM 736 CG LYS B 28 -0.342 -12.479 -4.088 1.00 1.43 C ATOM 737 CD LYS B 28 -1.589 -11.744 -4.709 1.00 2.25 C ATOM 738 CE LYS B 28 -2.943 -12.271 -4.173 1.00 3.23 C ATOM 739 NZ LYS B 28 -3.077 -11.922 -2.720 1.00 4.01 N ATOM 0 H LYS B 28 0.830 -8.887 -4.183 1.00 1.42 H new ATOM 0 HA LYS B 28 1.525 -11.267 -2.500 1.00 1.48 H new ATOM 0 HB2 LYS B 28 0.893 -11.302 -5.478 1.00 2.05 H new ATOM 0 HB3 LYS B 28 1.791 -12.541 -4.625 1.00 2.05 H new ATOM 0 HG2 LYS B 28 -0.334 -13.520 -4.412 1.00 1.43 H new ATOM 0 HG3 LYS B 28 -0.426 -12.484 -3.001 1.00 1.43 H new ATOM 0 HD2 LYS B 28 -1.514 -10.677 -4.499 1.00 2.25 H new ATOM 0 HD3 LYS B 28 -1.566 -11.858 -5.793 1.00 2.25 H new ATOM 0 HE2 LYS B 28 -3.765 -11.834 -4.740 1.00 3.23 H new ATOM 0 HE3 LYS B 28 -3.003 -13.351 -4.305 1.00 3.23 H new ATOM 0 HZ1 LYS B 28 -3.362 -12.767 -2.185 1.00 4.01 H new ATOM 0 HZ2 LYS B 28 -2.164 -11.576 -2.360 1.00 4.01 H new ATOM 0 HZ3 LYS B 28 -3.797 -11.181 -2.606 1.00 4.01 H new ATOM 753 N THR B 29 3.920 -10.727 -3.603 1.00 1.48 N ATOM 754 CA THR B 29 5.276 -10.122 -3.874 1.00 1.20 C ATOM 755 C THR B 29 5.334 -9.257 -5.124 1.00 1.73 C ATOM 756 O THR B 29 5.094 -9.715 -6.226 1.00 2.01 O ATOM 757 CB THR B 29 6.384 -11.179 -4.028 1.00 2.18 C ATOM 758 OG1 THR B 29 5.884 -12.127 -4.946 1.00 2.52 O ATOM 759 CG2 THR B 29 6.586 -11.948 -2.759 1.00 2.29 C ATOM 760 OXT THR B 29 5.639 -8.116 -4.896 1.00 2.82 O ATOM 0 H THR B 29 3.940 -11.704 -3.309 1.00 1.48 H new ATOM 0 HA THR B 29 5.443 -9.505 -2.991 1.00 1.20 H new ATOM 0 HB THR B 29 7.311 -10.687 -4.321 1.00 2.18 H new ATOM 0 HG1 THR B 29 5.405 -11.665 -5.665 1.00 2.52 H new ATOM 0 HG21 THR B 29 7.375 -12.686 -2.902 1.00 2.29 H new ATOM 0 HG22 THR B 29 6.870 -11.263 -1.960 1.00 2.29 H new ATOM 0 HG23 THR B 29 5.660 -12.455 -2.490 1.00 2.29 H new