USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 463 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 Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.134 K(o=-0.13,f=-2.2!) USER MOD Single : A 4 GLN : amide:sc=-0.00462 K(o=-0.0046,f=-1.6!) USER MOD Single : A 5 HIS : no HE2:sc= -2.85 K(o=-2.8,f=-7.5!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc=-0.00994 K(o=-0.0099,f=-0.55) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 130:sc= -0.0254 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.474 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 80:sc= 0.0423 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.67 K(o=-0.67,f=-7.2!) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.748 K(o=-0.75,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -16.463 -4.732 -8.302 1.00 4.65 N ATOM 2 CA PHE A 1 -16.004 -3.890 -7.159 1.00 4.11 C ATOM 3 C PHE A 1 -15.728 -2.461 -7.641 1.00 3.83 C ATOM 4 O PHE A 1 -15.119 -2.252 -8.673 1.00 3.99 O ATOM 5 CB PHE A 1 -14.720 -4.563 -6.668 1.00 4.01 C ATOM 6 CG PHE A 1 -14.161 -3.800 -5.489 1.00 3.74 C ATOM 7 CD1 PHE A 1 -14.553 -4.135 -4.188 1.00 4.02 C ATOM 8 CD2 PHE A 1 -13.252 -2.757 -5.700 1.00 3.61 C ATOM 9 CE1 PHE A 1 -14.034 -3.428 -3.097 1.00 4.07 C ATOM 10 CE2 PHE A 1 -12.733 -2.050 -4.610 1.00 3.71 C ATOM 11 CZ PHE A 1 -13.124 -2.385 -3.308 1.00 3.89 C ATOM 0 H1 PHE A 1 -16.648 -5.699 -7.968 1.00 4.65 H new ATOM 0 H2 PHE A 1 -17.335 -4.330 -8.701 1.00 4.65 H new ATOM 0 H3 PHE A 1 -15.726 -4.754 -9.035 1.00 4.65 H new ATOM 0 HA PHE A 1 -16.747 -3.815 -6.365 1.00 4.11 H new ATOM 0 HB2 PHE A 1 -14.926 -5.594 -6.381 1.00 4.01 H new ATOM 0 HB3 PHE A 1 -13.985 -4.597 -7.473 1.00 4.01 H new ATOM 0 HD1 PHE A 1 -15.256 -4.939 -4.026 1.00 4.02 H new ATOM 0 HD2 PHE A 1 -12.951 -2.498 -6.704 1.00 3.61 H new ATOM 0 HE1 PHE A 1 -14.335 -3.687 -2.093 1.00 4.07 H new ATOM 0 HE2 PHE A 1 -12.031 -1.246 -4.773 1.00 3.71 H new ATOM 0 HZ PHE A 1 -12.724 -1.839 -2.467 1.00 3.89 H new ATOM 23 N VAL A 2 -16.183 -1.480 -6.903 1.00 3.54 N ATOM 24 CA VAL A 2 -15.972 -0.069 -7.302 1.00 3.29 C ATOM 25 C VAL A 2 -15.402 0.743 -6.135 1.00 2.82 C ATOM 26 O VAL A 2 -15.373 0.290 -5.006 1.00 2.82 O ATOM 27 CB VAL A 2 -17.360 0.446 -7.693 1.00 3.58 C ATOM 28 CG1 VAL A 2 -17.879 -0.348 -8.893 1.00 4.16 C ATOM 29 CG2 VAL A 2 -18.335 0.284 -6.519 1.00 3.64 C ATOM 0 H VAL A 2 -16.697 -1.606 -6.031 1.00 3.54 H new ATOM 0 HA VAL A 2 -15.258 0.022 -8.121 1.00 3.29 H new ATOM 0 HB VAL A 2 -17.285 1.502 -7.952 1.00 3.58 H new ATOM 0 HG11 VAL A 2 -18.867 0.018 -9.172 1.00 4.16 H new ATOM 0 HG12 VAL A 2 -17.196 -0.225 -9.734 1.00 4.16 H new ATOM 0 HG13 VAL A 2 -17.944 -1.404 -8.630 1.00 4.16 H new ATOM 0 HG21 VAL A 2 -19.318 0.654 -6.809 1.00 3.64 H new ATOM 0 HG22 VAL A 2 -18.408 -0.770 -6.250 1.00 3.64 H new ATOM 0 HG23 VAL A 2 -17.972 0.853 -5.663 1.00 3.64 H new ATOM 39 N ASN A 3 -14.954 1.941 -6.406 1.00 2.55 N ATOM 40 CA ASN A 3 -14.385 2.803 -5.331 1.00 2.20 C ATOM 41 C ASN A 3 -14.556 4.273 -5.717 1.00 1.96 C ATOM 42 O ASN A 3 -13.752 4.842 -6.430 1.00 2.06 O ATOM 43 CB ASN A 3 -12.903 2.428 -5.259 1.00 2.31 C ATOM 44 CG ASN A 3 -12.220 3.212 -4.132 1.00 2.76 C ATOM 45 OD1 ASN A 3 -12.871 3.876 -3.349 1.00 3.19 O ATOM 46 ND2 ASN A 3 -10.921 3.160 -4.016 1.00 3.31 N ATOM 0 H ASN A 3 -14.959 2.362 -7.335 1.00 2.55 H new ATOM 0 HA ASN A 3 -14.878 2.660 -4.369 1.00 2.20 H new ATOM 0 HB2 ASN A 3 -12.798 1.357 -5.084 1.00 2.31 H new ATOM 0 HB3 ASN A 3 -12.417 2.645 -6.211 1.00 2.31 H new ATOM 0 HD21 ASN A 3 -10.455 3.676 -3.270 1.00 3.31 H new ATOM 0 HD22 ASN A 3 -10.372 2.604 -4.672 1.00 3.31 H new ATOM 53 N GLN A 4 -15.618 4.876 -5.258 1.00 1.80 N ATOM 54 CA GLN A 4 -15.894 6.306 -5.591 1.00 1.63 C ATOM 55 C GLN A 4 -15.130 7.249 -4.653 1.00 1.33 C ATOM 56 O GLN A 4 -14.319 6.824 -3.852 1.00 1.28 O ATOM 57 CB GLN A 4 -17.403 6.461 -5.396 1.00 1.77 C ATOM 58 CG GLN A 4 -18.141 5.577 -6.406 1.00 2.12 C ATOM 59 CD GLN A 4 -19.647 5.634 -6.135 1.00 2.39 C ATOM 60 OE1 GLN A 4 -20.071 5.983 -5.051 1.00 2.69 O ATOM 61 NE2 GLN A 4 -20.480 5.302 -7.083 1.00 2.99 N ATOM 0 H GLN A 4 -16.316 4.435 -4.659 1.00 1.80 H new ATOM 0 HA GLN A 4 -15.575 6.559 -6.602 1.00 1.63 H new ATOM 0 HB2 GLN A 4 -17.680 6.180 -4.380 1.00 1.77 H new ATOM 0 HB3 GLN A 4 -17.693 7.503 -5.529 1.00 1.77 H new ATOM 0 HG2 GLN A 4 -17.931 5.914 -7.421 1.00 2.12 H new ATOM 0 HG3 GLN A 4 -17.787 4.549 -6.332 1.00 2.12 H new ATOM 0 HE21 GLN A 4 -20.126 5.009 -7.994 1.00 2.99 H new ATOM 0 HE22 GLN A 4 -21.485 5.336 -6.913 1.00 2.99 H new ATOM 70 N HIS A 5 -15.388 8.529 -4.758 1.00 1.23 N ATOM 71 CA HIS A 5 -14.685 9.526 -3.886 1.00 1.02 C ATOM 72 C HIS A 5 -15.170 9.421 -2.436 1.00 0.99 C ATOM 73 O HIS A 5 -16.305 9.070 -2.176 1.00 1.10 O ATOM 74 CB HIS A 5 -15.071 10.896 -4.453 1.00 1.09 C ATOM 75 CG HIS A 5 -14.231 11.217 -5.657 1.00 1.18 C ATOM 76 ND1 HIS A 5 -13.314 12.256 -5.656 1.00 1.08 N ATOM 77 CD2 HIS A 5 -14.166 10.661 -6.910 1.00 1.56 C ATOM 78 CE1 HIS A 5 -12.743 12.295 -6.873 1.00 1.19 C ATOM 79 NE2 HIS A 5 -13.226 11.344 -7.677 1.00 1.50 N ATOM 0 H HIS A 5 -16.059 8.930 -5.413 1.00 1.23 H new ATOM 0 HA HIS A 5 -13.608 9.359 -3.880 1.00 1.02 H new ATOM 0 HB2 HIS A 5 -16.126 10.900 -4.726 1.00 1.09 H new ATOM 0 HB3 HIS A 5 -14.936 11.664 -3.691 1.00 1.09 H new ATOM 0 HD1 HIS A 5 -13.109 12.878 -4.874 1.00 1.08 H new ATOM 0 HD2 HIS A 5 -14.754 9.821 -7.249 1.00 1.56 H new ATOM 0 HE1 HIS A 5 -11.986 13.008 -7.165 1.00 1.19 H new ATOM 87 N LEU A 6 -14.316 9.737 -1.493 1.00 0.97 N ATOM 88 CA LEU A 6 -14.714 9.677 -0.060 1.00 1.05 C ATOM 89 C LEU A 6 -15.005 11.087 0.464 1.00 1.12 C ATOM 90 O LEU A 6 -14.114 11.807 0.872 1.00 1.57 O ATOM 91 CB LEU A 6 -13.513 9.066 0.663 1.00 1.22 C ATOM 92 CG LEU A 6 -13.513 7.552 0.457 1.00 1.33 C ATOM 93 CD1 LEU A 6 -12.155 6.978 0.865 1.00 1.83 C ATOM 94 CD2 LEU A 6 -14.609 6.920 1.318 1.00 1.84 C ATOM 0 H LEU A 6 -13.355 10.035 -1.660 1.00 0.97 H new ATOM 0 HA LEU A 6 -15.619 9.089 0.095 1.00 1.05 H new ATOM 0 HB2 LEU A 6 -12.587 9.496 0.281 1.00 1.22 H new ATOM 0 HB3 LEU A 6 -13.558 9.299 1.727 1.00 1.22 H new ATOM 0 HG LEU A 6 -13.700 7.331 -0.594 1.00 1.33 H new ATOM 0 HD11 LEU A 6 -12.157 5.898 0.717 1.00 1.83 H new ATOM 0 HD12 LEU A 6 -11.372 7.426 0.253 1.00 1.83 H new ATOM 0 HD13 LEU A 6 -11.967 7.200 1.915 1.00 1.83 H new ATOM 0 HD21 LEU A 6 -14.609 5.840 1.171 1.00 1.84 H new ATOM 0 HD22 LEU A 6 -14.421 7.144 2.368 1.00 1.84 H new ATOM 0 HD23 LEU A 6 -15.578 7.326 1.029 1.00 1.84 H new ATOM 106 N CYS A 7 -16.251 11.479 0.450 1.00 1.04 N ATOM 107 CA CYS A 7 -16.632 12.839 0.939 1.00 1.19 C ATOM 108 C CYS A 7 -18.057 12.803 1.501 1.00 1.16 C ATOM 109 O CYS A 7 -18.677 11.758 1.570 1.00 1.02 O ATOM 110 CB CYS A 7 -16.558 13.738 -0.298 1.00 1.38 C ATOM 111 SG CYS A 7 -16.044 15.408 0.185 1.00 1.25 S ATOM 0 H CYS A 7 -17.030 10.910 0.118 1.00 1.04 H new ATOM 0 HA CYS A 7 -15.982 13.198 1.736 1.00 1.19 H new ATOM 0 HB2 CYS A 7 -15.852 13.324 -1.018 1.00 1.38 H new ATOM 0 HB3 CYS A 7 -17.530 13.775 -0.790 1.00 1.38 H new ATOM 116 N GLY A 8 -18.599 13.942 1.856 1.00 1.38 N ATOM 117 CA GLY A 8 -20.006 13.995 2.361 1.00 1.50 C ATOM 118 C GLY A 8 -20.157 13.066 3.574 1.00 1.35 C ATOM 119 O GLY A 8 -19.239 12.910 4.358 1.00 1.29 O ATOM 0 H GLY A 8 -18.123 14.844 1.817 1.00 1.38 H new ATOM 0 HA2 GLY A 8 -20.264 15.017 2.639 1.00 1.50 H new ATOM 0 HA3 GLY A 8 -20.697 13.695 1.573 1.00 1.50 H new ATOM 123 N SER A 9 -21.303 12.459 3.737 1.00 1.36 N ATOM 124 CA SER A 9 -21.516 11.548 4.908 1.00 1.26 C ATOM 125 C SER A 9 -20.718 10.248 4.738 1.00 1.03 C ATOM 126 O SER A 9 -20.350 9.606 5.703 1.00 0.94 O ATOM 127 CB SER A 9 -23.017 11.258 4.921 1.00 1.43 C ATOM 128 OG SER A 9 -23.331 10.452 6.050 1.00 2.26 O ATOM 0 H SER A 9 -22.103 12.553 3.111 1.00 1.36 H new ATOM 0 HA SER A 9 -21.179 12.001 5.840 1.00 1.26 H new ATOM 0 HB2 SER A 9 -23.579 12.191 4.959 1.00 1.43 H new ATOM 0 HB3 SER A 9 -23.308 10.747 4.003 1.00 1.43 H new ATOM 0 HG SER A 9 -24.293 10.266 6.062 1.00 2.26 H new ATOM 134 N HIS A 10 -20.460 9.858 3.519 1.00 0.97 N ATOM 135 CA HIS A 10 -19.696 8.595 3.266 1.00 0.82 C ATOM 136 C HIS A 10 -18.279 8.678 3.844 1.00 0.71 C ATOM 137 O HIS A 10 -17.767 7.710 4.374 1.00 0.62 O ATOM 138 CB HIS A 10 -19.649 8.451 1.744 1.00 0.92 C ATOM 139 CG HIS A 10 -21.000 8.019 1.244 1.00 1.35 C ATOM 140 ND1 HIS A 10 -22.047 8.912 1.077 1.00 2.09 N ATOM 141 CD2 HIS A 10 -21.491 6.792 0.872 1.00 2.08 C ATOM 142 CE1 HIS A 10 -23.105 8.216 0.622 1.00 2.63 C ATOM 143 NE2 HIS A 10 -22.820 6.919 0.479 1.00 2.61 N ATOM 0 H HIS A 10 -20.746 10.362 2.679 1.00 0.97 H new ATOM 0 HA HIS A 10 -20.171 7.738 3.745 1.00 0.82 H new ATOM 0 HB2 HIS A 10 -19.365 9.398 1.286 1.00 0.92 H new ATOM 0 HB3 HIS A 10 -18.892 7.720 1.460 1.00 0.92 H new ATOM 0 HD2 HIS A 10 -20.931 5.869 0.883 1.00 2.08 H new ATOM 0 HE1 HIS A 10 -24.067 8.653 0.400 1.00 2.63 H new ATOM 0 HE2 HIS A 10 -23.443 6.180 0.152 1.00 2.61 H new ATOM 151 N LEU A 11 -17.636 9.813 3.731 1.00 0.85 N ATOM 152 CA LEU A 11 -16.237 9.938 4.259 1.00 0.96 C ATOM 153 C LEU A 11 -16.204 9.663 5.768 1.00 0.88 C ATOM 154 O LEU A 11 -15.408 8.872 6.240 1.00 0.84 O ATOM 155 CB LEU A 11 -15.827 11.389 3.967 1.00 1.26 C ATOM 156 CG LEU A 11 -14.426 11.675 4.529 1.00 1.47 C ATOM 157 CD1 LEU A 11 -13.398 10.754 3.867 1.00 2.07 C ATOM 158 CD2 LEU A 11 -14.056 13.135 4.249 1.00 2.00 C ATOM 0 H LEU A 11 -18.014 10.656 3.299 1.00 0.85 H new ATOM 0 HA LEU A 11 -15.560 9.221 3.795 1.00 0.96 H new ATOM 0 HB2 LEU A 11 -15.837 11.567 2.892 1.00 1.26 H new ATOM 0 HB3 LEU A 11 -16.550 12.074 4.410 1.00 1.26 H new ATOM 0 HG LEU A 11 -14.427 11.494 5.604 1.00 1.47 H new ATOM 0 HD11 LEU A 11 -12.408 10.964 4.271 1.00 2.07 H new ATOM 0 HD12 LEU A 11 -13.659 9.715 4.067 1.00 2.07 H new ATOM 0 HD13 LEU A 11 -13.394 10.927 2.791 1.00 2.07 H new ATOM 0 HD21 LEU A 11 -13.062 13.341 4.647 1.00 2.00 H new ATOM 0 HD22 LEU A 11 -14.060 13.312 3.173 1.00 2.00 H new ATOM 0 HD23 LEU A 11 -14.782 13.792 4.728 1.00 2.00 H new ATOM 170 N VAL A 12 -17.063 10.298 6.523 1.00 0.95 N ATOM 171 CA VAL A 12 -17.079 10.059 8.001 1.00 0.99 C ATOM 172 C VAL A 12 -17.488 8.605 8.263 1.00 0.79 C ATOM 173 O VAL A 12 -16.880 7.903 9.052 1.00 0.75 O ATOM 174 CB VAL A 12 -18.119 11.049 8.551 1.00 1.19 C ATOM 175 CG1 VAL A 12 -18.400 10.769 10.033 1.00 1.33 C ATOM 176 CG2 VAL A 12 -17.582 12.475 8.403 1.00 1.43 C ATOM 0 H VAL A 12 -17.752 10.969 6.184 1.00 0.95 H new ATOM 0 HA VAL A 12 -16.110 10.210 8.477 1.00 0.99 H new ATOM 0 HB VAL A 12 -19.046 10.934 7.989 1.00 1.19 H new ATOM 0 HG11 VAL A 12 -19.138 11.480 10.404 1.00 1.33 H new ATOM 0 HG12 VAL A 12 -18.784 9.755 10.145 1.00 1.33 H new ATOM 0 HG13 VAL A 12 -17.477 10.873 10.604 1.00 1.33 H new ATOM 0 HG21 VAL A 12 -18.315 13.182 8.791 1.00 1.43 H new ATOM 0 HG22 VAL A 12 -16.652 12.573 8.962 1.00 1.43 H new ATOM 0 HG23 VAL A 12 -17.396 12.686 7.350 1.00 1.43 H new ATOM 186 N GLU A 13 -18.513 8.157 7.591 1.00 0.74 N ATOM 187 CA GLU A 13 -18.986 6.753 7.767 1.00 0.69 C ATOM 188 C GLU A 13 -17.871 5.769 7.396 1.00 0.52 C ATOM 189 O GLU A 13 -17.679 4.759 8.047 1.00 0.55 O ATOM 190 CB GLU A 13 -20.175 6.616 6.810 1.00 0.81 C ATOM 191 CG GLU A 13 -20.872 5.269 7.029 1.00 1.18 C ATOM 192 CD GLU A 13 -22.078 5.138 6.085 1.00 1.56 C ATOM 193 OE1 GLU A 13 -22.443 6.125 5.462 1.00 2.03 O ATOM 194 OE2 GLU A 13 -22.623 4.049 6.007 1.00 2.23 O ATOM 0 H GLU A 13 -19.049 8.709 6.921 1.00 0.74 H new ATOM 0 HA GLU A 13 -19.267 6.534 8.797 1.00 0.69 H new ATOM 0 HB2 GLU A 13 -20.880 7.431 6.974 1.00 0.81 H new ATOM 0 HB3 GLU A 13 -19.833 6.694 5.778 1.00 0.81 H new ATOM 0 HG2 GLU A 13 -20.170 4.454 6.850 1.00 1.18 H new ATOM 0 HG3 GLU A 13 -21.200 5.185 8.065 1.00 1.18 H new ATOM 201 N ALA A 14 -17.137 6.062 6.352 1.00 0.47 N ATOM 202 CA ALA A 14 -16.032 5.154 5.923 1.00 0.50 C ATOM 203 C ALA A 14 -14.981 5.028 7.030 1.00 0.53 C ATOM 204 O ALA A 14 -14.475 3.952 7.290 1.00 0.60 O ATOM 205 CB ALA A 14 -15.424 5.806 4.680 1.00 0.64 C ATOM 0 H ALA A 14 -17.257 6.895 5.776 1.00 0.47 H new ATOM 0 HA ALA A 14 -16.395 4.148 5.714 1.00 0.50 H new ATOM 0 HB1 ALA A 14 -14.604 5.190 4.311 1.00 0.64 H new ATOM 0 HB2 ALA A 14 -16.187 5.896 3.907 1.00 0.64 H new ATOM 0 HB3 ALA A 14 -15.048 6.796 4.936 1.00 0.64 H new ATOM 211 N LEU A 15 -14.649 6.116 7.685 1.00 0.60 N ATOM 212 CA LEU A 15 -13.629 6.048 8.780 1.00 0.75 C ATOM 213 C LEU A 15 -14.101 5.096 9.878 1.00 0.69 C ATOM 214 O LEU A 15 -13.371 4.220 10.303 1.00 0.76 O ATOM 215 CB LEU A 15 -13.500 7.476 9.317 1.00 0.93 C ATOM 216 CG LEU A 15 -12.813 8.350 8.268 1.00 1.08 C ATOM 217 CD1 LEU A 15 -12.865 9.815 8.703 1.00 1.31 C ATOM 218 CD2 LEU A 15 -11.353 7.911 8.128 1.00 1.28 C ATOM 0 H LEU A 15 -15.038 7.043 7.510 1.00 0.60 H new ATOM 0 HA LEU A 15 -12.671 5.672 8.422 1.00 0.75 H new ATOM 0 HB2 LEU A 15 -14.485 7.878 9.554 1.00 0.93 H new ATOM 0 HB3 LEU A 15 -12.924 7.478 10.242 1.00 0.93 H new ATOM 0 HG LEU A 15 -13.324 8.242 7.312 1.00 1.08 H new ATOM 0 HD11 LEU A 15 -12.374 10.435 7.953 1.00 1.31 H new ATOM 0 HD12 LEU A 15 -13.904 10.127 8.808 1.00 1.31 H new ATOM 0 HD13 LEU A 15 -12.354 9.929 9.659 1.00 1.31 H new ATOM 0 HD21 LEU A 15 -10.857 8.531 7.381 1.00 1.28 H new ATOM 0 HD22 LEU A 15 -10.846 8.022 9.087 1.00 1.28 H new ATOM 0 HD23 LEU A 15 -11.315 6.867 7.817 1.00 1.28 H new ATOM 230 N TYR A 16 -15.322 5.249 10.327 1.00 0.65 N ATOM 231 CA TYR A 16 -15.848 4.334 11.387 1.00 0.75 C ATOM 232 C TYR A 16 -15.838 2.890 10.870 1.00 0.75 C ATOM 233 O TYR A 16 -15.523 1.961 11.589 1.00 0.87 O ATOM 234 CB TYR A 16 -17.284 4.796 11.652 1.00 0.86 C ATOM 235 CG TYR A 16 -17.272 6.020 12.538 1.00 1.08 C ATOM 236 CD1 TYR A 16 -16.772 5.938 13.844 1.00 1.70 C ATOM 237 CD2 TYR A 16 -17.766 7.237 12.054 1.00 1.83 C ATOM 238 CE1 TYR A 16 -16.766 7.074 14.664 1.00 2.32 C ATOM 239 CE2 TYR A 16 -17.760 8.372 12.873 1.00 2.37 C ATOM 240 CZ TYR A 16 -17.260 8.291 14.178 1.00 2.43 C ATOM 241 OH TYR A 16 -17.254 9.410 14.986 1.00 3.19 O ATOM 0 H TYR A 16 -15.975 5.964 10.007 1.00 0.65 H new ATOM 0 HA TYR A 16 -15.245 4.363 12.295 1.00 0.75 H new ATOM 0 HB2 TYR A 16 -17.783 5.023 10.710 1.00 0.86 H new ATOM 0 HB3 TYR A 16 -17.851 3.996 12.128 1.00 0.86 H new ATOM 0 HD1 TYR A 16 -16.391 4.999 14.219 1.00 1.70 H new ATOM 0 HD2 TYR A 16 -18.152 7.300 11.047 1.00 1.83 H new ATOM 0 HE1 TYR A 16 -16.380 7.011 15.671 1.00 2.32 H new ATOM 0 HE2 TYR A 16 -18.141 9.310 12.498 1.00 2.37 H new ATOM 0 HH TYR A 16 -17.630 10.170 14.495 1.00 3.19 H new ATOM 251 N LEU A 17 -16.193 2.706 9.623 1.00 0.72 N ATOM 252 CA LEU A 17 -16.225 1.334 9.032 1.00 0.88 C ATOM 253 C LEU A 17 -14.811 0.762 8.879 1.00 0.93 C ATOM 254 O LEU A 17 -14.578 -0.408 9.121 1.00 1.11 O ATOM 255 CB LEU A 17 -16.859 1.519 7.656 1.00 0.92 C ATOM 256 CG LEU A 17 -18.338 1.876 7.807 1.00 1.02 C ATOM 257 CD1 LEU A 17 -18.884 2.353 6.459 1.00 1.29 C ATOM 258 CD2 LEU A 17 -19.119 0.640 8.259 1.00 1.38 C ATOM 0 H LEU A 17 -16.464 3.454 8.985 1.00 0.72 H new ATOM 0 HA LEU A 17 -16.777 0.638 9.664 1.00 0.88 H new ATOM 0 HB2 LEU A 17 -16.340 2.307 7.110 1.00 0.92 H new ATOM 0 HB3 LEU A 17 -16.755 0.604 7.072 1.00 0.92 H new ATOM 0 HG LEU A 17 -18.447 2.667 8.549 1.00 1.02 H new ATOM 0 HD11 LEU A 17 -19.939 2.608 6.563 1.00 1.29 H new ATOM 0 HD12 LEU A 17 -18.328 3.232 6.132 1.00 1.29 H new ATOM 0 HD13 LEU A 17 -18.774 1.559 5.720 1.00 1.29 H new ATOM 0 HD21 LEU A 17 -20.173 0.895 8.367 1.00 1.38 H new ATOM 0 HD22 LEU A 17 -19.011 -0.150 7.516 1.00 1.38 H new ATOM 0 HD23 LEU A 17 -18.730 0.294 9.217 1.00 1.38 H new ATOM 270 N VAL A 18 -13.872 1.575 8.463 1.00 0.85 N ATOM 271 CA VAL A 18 -12.472 1.081 8.274 1.00 1.03 C ATOM 272 C VAL A 18 -11.770 0.895 9.623 1.00 1.05 C ATOM 273 O VAL A 18 -11.305 -0.182 9.948 1.00 1.22 O ATOM 274 CB VAL A 18 -11.786 2.162 7.436 1.00 1.07 C ATOM 275 CG1 VAL A 18 -10.306 1.814 7.227 1.00 1.30 C ATOM 276 CG2 VAL A 18 -12.485 2.274 6.070 1.00 1.09 C ATOM 0 H VAL A 18 -14.014 2.561 8.246 1.00 0.85 H new ATOM 0 HA VAL A 18 -12.441 0.107 7.785 1.00 1.03 H new ATOM 0 HB VAL A 18 -11.854 3.114 7.963 1.00 1.07 H new ATOM 0 HG11 VAL A 18 -9.830 2.591 6.629 1.00 1.30 H new ATOM 0 HG12 VAL A 18 -9.808 1.745 8.194 1.00 1.30 H new ATOM 0 HG13 VAL A 18 -10.227 0.858 6.709 1.00 1.30 H new ATOM 0 HG21 VAL A 18 -11.996 3.044 5.473 1.00 1.09 H new ATOM 0 HG22 VAL A 18 -12.423 1.318 5.550 1.00 1.09 H new ATOM 0 HG23 VAL A 18 -13.532 2.539 6.218 1.00 1.09 H new ATOM 286 N CYS A 19 -11.680 1.942 10.398 1.00 0.93 N ATOM 287 CA CYS A 19 -10.994 1.842 11.724 1.00 0.99 C ATOM 288 C CYS A 19 -11.828 1.017 12.706 1.00 1.04 C ATOM 289 O CYS A 19 -11.304 0.224 13.466 1.00 1.27 O ATOM 290 CB CYS A 19 -10.858 3.277 12.211 1.00 0.93 C ATOM 291 SG CYS A 19 -9.655 4.154 11.181 1.00 1.05 S ATOM 0 H CYS A 19 -12.052 2.865 10.172 1.00 0.93 H new ATOM 0 HA CYS A 19 -10.028 1.344 11.644 1.00 0.99 H new ATOM 0 HB2 CYS A 19 -11.824 3.780 12.168 1.00 0.93 H new ATOM 0 HB3 CYS A 19 -10.538 3.290 13.253 1.00 0.93 H new ATOM 296 N GLY A 20 -13.123 1.196 12.691 1.00 1.09 N ATOM 297 CA GLY A 20 -14.005 0.428 13.612 1.00 1.26 C ATOM 298 C GLY A 20 -13.693 0.780 15.074 1.00 1.30 C ATOM 299 O GLY A 20 -14.054 0.050 15.978 1.00 1.50 O ATOM 0 H GLY A 20 -13.609 1.847 12.074 1.00 1.09 H new ATOM 0 HA2 GLY A 20 -15.050 0.649 13.393 1.00 1.26 H new ATOM 0 HA3 GLY A 20 -13.865 -0.641 13.451 1.00 1.26 H new ATOM 303 N GLU A 21 -13.039 1.893 15.316 1.00 1.60 N ATOM 304 CA GLU A 21 -12.725 2.289 16.718 1.00 1.74 C ATOM 305 C GLU A 21 -12.873 3.802 16.891 1.00 1.67 C ATOM 306 O GLU A 21 -12.808 4.556 15.939 1.00 1.99 O ATOM 307 CB GLU A 21 -11.278 1.857 16.966 1.00 2.08 C ATOM 308 CG GLU A 21 -11.200 0.327 17.027 1.00 2.54 C ATOM 309 CD GLU A 21 -9.758 -0.124 17.314 1.00 3.22 C ATOM 310 OE1 GLU A 21 -8.872 0.718 17.325 1.00 3.49 O ATOM 311 OE2 GLU A 21 -9.566 -1.311 17.520 1.00 3.90 O ATOM 0 H GLU A 21 -12.711 2.541 14.600 1.00 1.60 H new ATOM 0 HA GLU A 21 -13.406 1.819 17.428 1.00 1.74 H new ATOM 0 HB2 GLU A 21 -10.635 2.232 16.170 1.00 2.08 H new ATOM 0 HB3 GLU A 21 -10.915 2.287 17.899 1.00 2.08 H new ATOM 0 HG2 GLU A 21 -11.866 -0.047 17.804 1.00 2.54 H new ATOM 0 HG3 GLU A 21 -11.540 -0.099 16.083 1.00 2.54 H new ATOM 318 N ARG A 22 -13.076 4.246 18.105 1.00 1.74 N ATOM 319 CA ARG A 22 -13.236 5.702 18.365 1.00 1.98 C ATOM 320 C ARG A 22 -12.019 6.259 19.118 1.00 2.07 C ATOM 321 O ARG A 22 -12.082 7.327 19.699 1.00 2.34 O ATOM 322 CB ARG A 22 -14.486 5.798 19.236 1.00 2.24 C ATOM 323 CG ARG A 22 -15.717 5.433 18.405 1.00 2.68 C ATOM 324 CD ARG A 22 -16.968 5.519 19.283 1.00 3.12 C ATOM 325 NE ARG A 22 -16.791 4.455 20.315 1.00 3.76 N ATOM 326 CZ ARG A 22 -17.739 4.220 21.180 1.00 4.38 C ATOM 327 NH1 ARG A 22 -18.062 5.130 22.057 1.00 5.04 N ATOM 328 NH2 ARG A 22 -18.361 3.073 21.169 1.00 4.68 N ATOM 0 H ARG A 22 -13.138 3.653 18.933 1.00 1.74 H new ATOM 0 HA ARG A 22 -13.320 6.277 17.443 1.00 1.98 H new ATOM 0 HB2 ARG A 22 -14.399 5.127 20.090 1.00 2.24 H new ATOM 0 HB3 ARG A 22 -14.589 6.808 19.633 1.00 2.24 H new ATOM 0 HG2 ARG A 22 -15.809 6.109 17.555 1.00 2.68 H new ATOM 0 HG3 ARG A 22 -15.611 4.426 18.001 1.00 2.68 H new ATOM 0 HD2 ARG A 22 -17.060 6.503 19.743 1.00 3.12 H new ATOM 0 HD3 ARG A 22 -17.873 5.354 18.698 1.00 3.12 H new ATOM 0 HE ARG A 22 -15.928 3.911 20.344 1.00 3.76 H new ATOM 0 HH11 ARG A 22 -17.573 6.025 22.066 1.00 5.04 H new ATOM 0 HH12 ARG A 22 -18.803 4.946 22.733 1.00 5.04 H new ATOM 0 HH21 ARG A 22 -18.106 2.361 20.485 1.00 4.68 H new ATOM 0 HH22 ARG A 22 -19.102 2.888 21.845 1.00 4.68 H new ATOM 342 N GLY A 23 -10.919 5.545 19.121 1.00 2.11 N ATOM 343 CA GLY A 23 -9.708 6.032 19.845 1.00 2.42 C ATOM 344 C GLY A 23 -9.149 7.280 19.159 1.00 2.30 C ATOM 345 O GLY A 23 -8.838 8.263 19.805 1.00 2.34 O ATOM 0 H GLY A 23 -10.810 4.646 18.652 1.00 2.11 H new ATOM 0 HA2 GLY A 23 -9.961 6.260 20.880 1.00 2.42 H new ATOM 0 HA3 GLY A 23 -8.949 5.250 19.867 1.00 2.42 H new ATOM 349 N PHE A 24 -9.003 7.240 17.859 1.00 2.29 N ATOM 350 CA PHE A 24 -8.443 8.418 17.128 1.00 2.27 C ATOM 351 C PHE A 24 -9.516 9.502 16.927 1.00 2.05 C ATOM 352 O PHE A 24 -10.599 9.229 16.443 1.00 2.01 O ATOM 353 CB PHE A 24 -7.954 7.856 15.776 1.00 2.47 C ATOM 354 CG PHE A 24 -9.126 7.479 14.886 1.00 2.21 C ATOM 355 CD1 PHE A 24 -9.681 6.195 14.947 1.00 2.54 C ATOM 356 CD2 PHE A 24 -9.653 8.427 14.000 1.00 2.15 C ATOM 357 CE1 PHE A 24 -10.763 5.862 14.123 1.00 2.65 C ATOM 358 CE2 PHE A 24 -10.733 8.092 13.176 1.00 2.24 C ATOM 359 CZ PHE A 24 -11.289 6.810 13.237 1.00 2.41 C ATOM 0 H PHE A 24 -9.247 6.443 17.272 1.00 2.29 H new ATOM 0 HA PHE A 24 -7.635 8.896 17.682 1.00 2.27 H new ATOM 0 HB2 PHE A 24 -7.335 8.598 15.272 1.00 2.47 H new ATOM 0 HB3 PHE A 24 -7.327 6.981 15.947 1.00 2.47 H new ATOM 0 HD1 PHE A 24 -9.275 5.462 15.629 1.00 2.54 H new ATOM 0 HD2 PHE A 24 -9.225 9.418 13.953 1.00 2.15 H new ATOM 0 HE1 PHE A 24 -11.193 4.872 14.171 1.00 2.65 H new ATOM 0 HE2 PHE A 24 -11.138 8.824 12.492 1.00 2.24 H new ATOM 0 HZ PHE A 24 -12.123 6.552 12.601 1.00 2.41 H new ATOM 369 N PHE A 25 -9.212 10.726 17.278 1.00 2.09 N ATOM 370 CA PHE A 25 -10.194 11.829 17.088 1.00 2.06 C ATOM 371 C PHE A 25 -10.162 12.337 15.635 1.00 1.84 C ATOM 372 O PHE A 25 -10.997 13.121 15.229 1.00 1.94 O ATOM 373 CB PHE A 25 -9.771 12.931 18.057 1.00 2.36 C ATOM 374 CG PHE A 25 -10.951 13.838 18.307 1.00 2.71 C ATOM 375 CD1 PHE A 25 -11.265 14.848 17.390 1.00 3.27 C ATOM 376 CD2 PHE A 25 -11.738 13.663 19.452 1.00 3.31 C ATOM 377 CE1 PHE A 25 -12.365 15.683 17.617 1.00 4.14 C ATOM 378 CE2 PHE A 25 -12.838 14.499 19.680 1.00 4.18 C ATOM 379 CZ PHE A 25 -13.152 15.509 18.763 1.00 4.50 C ATOM 0 H PHE A 25 -8.322 11.007 17.689 1.00 2.09 H new ATOM 0 HA PHE A 25 -11.214 11.498 17.282 1.00 2.06 H new ATOM 0 HB2 PHE A 25 -9.424 12.496 18.994 1.00 2.36 H new ATOM 0 HB3 PHE A 25 -8.939 13.500 17.642 1.00 2.36 H new ATOM 0 HD1 PHE A 25 -10.658 14.983 16.507 1.00 3.27 H new ATOM 0 HD2 PHE A 25 -11.497 12.883 20.159 1.00 3.31 H new ATOM 0 HE1 PHE A 25 -12.607 16.462 16.909 1.00 4.14 H new ATOM 0 HE2 PHE A 25 -13.444 14.365 20.564 1.00 4.18 H new ATOM 0 HZ PHE A 25 -14.000 16.154 18.939 1.00 4.50 H new ATOM 389 N TYR A 26 -9.198 11.899 14.851 1.00 1.73 N ATOM 390 CA TYR A 26 -9.087 12.345 13.422 1.00 1.67 C ATOM 391 C TYR A 26 -8.911 13.865 13.340 1.00 1.87 C ATOM 392 O TYR A 26 -9.431 14.512 12.452 1.00 2.01 O ATOM 393 CB TYR A 26 -10.391 11.905 12.739 1.00 1.64 C ATOM 394 CG TYR A 26 -10.263 12.063 11.242 1.00 1.64 C ATOM 395 CD1 TYR A 26 -9.551 11.114 10.500 1.00 2.15 C ATOM 396 CD2 TYR A 26 -10.862 13.152 10.595 1.00 1.89 C ATOM 397 CE1 TYR A 26 -9.434 11.254 9.112 1.00 2.38 C ATOM 398 CE2 TYR A 26 -10.745 13.292 9.207 1.00 2.02 C ATOM 399 CZ TYR A 26 -10.031 12.343 8.466 1.00 2.05 C ATOM 400 OH TYR A 26 -9.916 12.481 7.098 1.00 2.39 O ATOM 0 H TYR A 26 -8.475 11.243 15.147 1.00 1.73 H new ATOM 0 HA TYR A 26 -8.217 11.905 12.933 1.00 1.67 H new ATOM 0 HB2 TYR A 26 -10.610 10.866 12.987 1.00 1.64 H new ATOM 0 HB3 TYR A 26 -11.225 12.503 13.107 1.00 1.64 H new ATOM 0 HD1 TYR A 26 -9.092 10.273 10.998 1.00 2.15 H new ATOM 0 HD2 TYR A 26 -11.414 13.883 11.167 1.00 1.89 H new ATOM 0 HE1 TYR A 26 -8.883 10.522 8.540 1.00 2.38 H new ATOM 0 HE2 TYR A 26 -11.205 14.132 8.708 1.00 2.02 H new ATOM 0 HH TYR A 26 -10.802 12.635 6.709 1.00 2.39 H new ATOM 410 N THR A 27 -8.160 14.436 14.247 1.00 2.11 N ATOM 411 CA THR A 27 -7.925 15.904 14.210 1.00 2.44 C ATOM 412 C THR A 27 -6.744 16.207 13.273 1.00 2.63 C ATOM 413 O THR A 27 -5.648 15.743 13.517 1.00 2.92 O ATOM 414 CB THR A 27 -7.573 16.291 15.649 1.00 2.86 C ATOM 415 OG1 THR A 27 -8.593 15.835 16.525 1.00 3.33 O ATOM 416 CG2 THR A 27 -7.448 17.812 15.755 1.00 3.59 C ATOM 0 H THR A 27 -7.700 13.944 15.013 1.00 2.11 H new ATOM 0 HA THR A 27 -8.790 16.457 13.844 1.00 2.44 H new ATOM 0 HB THR A 27 -6.625 15.831 15.926 1.00 2.86 H new ATOM 0 HG1 THR A 27 -8.367 16.081 17.446 1.00 3.33 H new ATOM 0 HG21 THR A 27 -7.197 18.086 16.780 1.00 3.59 H new ATOM 0 HG22 THR A 27 -6.663 18.160 15.084 1.00 3.59 H new ATOM 0 HG23 THR A 27 -8.395 18.275 15.477 1.00 3.59 H new ATOM 424 N PRO A 28 -6.982 16.978 12.232 1.00 2.83 N ATOM 425 CA PRO A 28 -5.881 17.314 11.292 1.00 3.27 C ATOM 426 C PRO A 28 -4.874 18.225 11.992 1.00 3.39 C ATOM 427 O PRO A 28 -5.179 18.824 13.007 1.00 3.34 O ATOM 428 CB PRO A 28 -6.587 18.048 10.155 1.00 3.69 C ATOM 429 CG PRO A 28 -7.827 18.599 10.777 1.00 3.60 C ATOM 430 CD PRO A 28 -8.251 17.605 11.825 1.00 3.06 C ATOM 0 HA PRO A 28 -5.325 16.445 10.939 1.00 3.27 H new ATOM 0 HB2 PRO A 28 -5.962 18.842 9.747 1.00 3.69 H new ATOM 0 HB3 PRO A 28 -6.822 17.373 9.332 1.00 3.69 H new ATOM 0 HG2 PRO A 28 -7.638 19.576 11.222 1.00 3.60 H new ATOM 0 HG3 PRO A 28 -8.609 18.735 10.030 1.00 3.60 H new ATOM 0 HD2 PRO A 28 -8.746 18.093 12.665 1.00 3.06 H new ATOM 0 HD3 PRO A 28 -8.951 16.872 11.424 1.00 3.06 H new ATOM 438 N LYS A 29 -3.681 18.336 11.465 1.00 3.87 N ATOM 439 CA LYS A 29 -2.662 19.211 12.113 1.00 4.17 C ATOM 440 C LYS A 29 -3.147 20.660 12.112 1.00 3.92 C ATOM 441 O LYS A 29 -3.075 21.340 13.113 1.00 4.24 O ATOM 442 CB LYS A 29 -1.401 19.064 11.261 1.00 4.89 C ATOM 443 CG LYS A 29 -0.819 17.663 11.452 1.00 5.31 C ATOM 444 CD LYS A 29 0.442 17.513 10.601 1.00 6.11 C ATOM 445 CE LYS A 29 1.023 16.110 10.793 1.00 6.67 C ATOM 446 NZ LYS A 29 0.381 15.276 9.740 1.00 7.38 N ATOM 0 H LYS A 29 -3.371 17.860 10.618 1.00 3.87 H new ATOM 0 HA LYS A 29 -2.478 18.933 13.151 1.00 4.17 H new ATOM 0 HB2 LYS A 29 -1.637 19.231 10.210 1.00 4.89 H new ATOM 0 HB3 LYS A 29 -0.666 19.817 11.546 1.00 4.89 H new ATOM 0 HG2 LYS A 29 -0.583 17.496 12.503 1.00 5.31 H new ATOM 0 HG3 LYS A 29 -1.554 16.910 11.167 1.00 5.31 H new ATOM 0 HD2 LYS A 29 0.206 17.680 9.550 1.00 6.11 H new ATOM 0 HD3 LYS A 29 1.178 18.265 10.886 1.00 6.11 H new ATOM 0 HE2 LYS A 29 2.108 16.115 10.685 1.00 6.67 H new ATOM 0 HE3 LYS A 29 0.803 15.725 11.789 1.00 6.67 H new ATOM 0 HZ1 LYS A 29 0.731 14.299 9.809 1.00 7.38 H new ATOM 0 HZ2 LYS A 29 -0.651 15.284 9.872 1.00 7.38 H new ATOM 0 HZ3 LYS A 29 0.613 15.661 8.802 1.00 7.38 H new ATOM 460 N THR A 30 -3.668 21.116 10.994 1.00 3.73 N ATOM 461 CA THR A 30 -4.208 22.516 10.861 1.00 3.92 C ATOM 462 C THR A 30 -3.125 23.591 11.051 1.00 4.29 C ATOM 463 O THR A 30 -2.952 24.450 10.209 1.00 4.57 O ATOM 464 CB THR A 30 -5.303 22.655 11.930 1.00 3.99 C ATOM 465 OG1 THR A 30 -6.254 21.612 11.767 1.00 4.20 O ATOM 466 CG2 THR A 30 -6.003 24.011 11.787 1.00 4.44 C ATOM 0 H THR A 30 -3.744 20.560 10.142 1.00 3.73 H new ATOM 0 HA THR A 30 -4.596 22.671 9.854 1.00 3.92 H new ATOM 0 HB THR A 30 -4.850 22.589 12.919 1.00 3.99 H new ATOM 0 HG1 THR A 30 -5.906 20.787 12.164 1.00 4.20 H new ATOM 0 HG21 THR A 30 -6.778 24.102 12.548 1.00 4.44 H new ATOM 0 HG22 THR A 30 -5.274 24.812 11.913 1.00 4.44 H new ATOM 0 HG23 THR A 30 -6.455 24.084 10.798 1.00 4.44 H new ATOM 474 N ARG A 31 -2.423 23.578 12.159 1.00 4.63 N ATOM 475 CA ARG A 31 -1.377 24.620 12.425 1.00 5.24 C ATOM 476 C ARG A 31 -1.994 26.014 12.321 1.00 5.26 C ATOM 477 O ARG A 31 -1.348 26.967 11.928 1.00 5.68 O ATOM 478 CB ARG A 31 -0.287 24.430 11.365 1.00 5.68 C ATOM 479 CG ARG A 31 0.474 23.132 11.639 1.00 6.06 C ATOM 480 CD ARG A 31 1.567 22.951 10.582 1.00 6.74 C ATOM 481 NE ARG A 31 2.238 21.671 10.940 1.00 7.24 N ATOM 482 CZ ARG A 31 3.521 21.653 11.187 1.00 8.20 C ATOM 483 NH1 ARG A 31 4.363 22.116 10.304 1.00 8.74 N ATOM 484 NH2 ARG A 31 3.961 21.174 12.319 1.00 8.82 N ATOM 0 H ARG A 31 -2.530 22.884 12.898 1.00 4.63 H new ATOM 0 HA ARG A 31 -0.960 24.520 13.427 1.00 5.24 H new ATOM 0 HB2 ARG A 31 -0.734 24.399 10.371 1.00 5.68 H new ATOM 0 HB3 ARG A 31 0.400 25.276 11.379 1.00 5.68 H new ATOM 0 HG2 ARG A 31 0.917 23.160 12.635 1.00 6.06 H new ATOM 0 HG3 ARG A 31 -0.211 22.284 11.619 1.00 6.06 H new ATOM 0 HD2 ARG A 31 1.143 22.908 9.579 1.00 6.74 H new ATOM 0 HD3 ARG A 31 2.271 23.783 10.595 1.00 6.74 H new ATOM 0 HE ARG A 31 1.696 20.808 10.992 1.00 7.24 H new ATOM 0 HH11 ARG A 31 4.020 22.492 9.420 1.00 8.74 H new ATOM 0 HH12 ARG A 31 5.364 22.102 10.498 1.00 8.74 H new ATOM 0 HH21 ARG A 31 3.303 20.814 13.010 1.00 8.82 H new ATOM 0 HH22 ARG A 31 4.962 21.160 12.512 1.00 8.82 H new ATOM 498 N ARG A 32 -3.245 26.127 12.678 1.00 5.15 N ATOM 499 CA ARG A 32 -3.933 27.439 12.617 1.00 5.44 C ATOM 500 C ARG A 32 -4.833 27.599 13.847 1.00 5.23 C ATOM 501 O ARG A 32 -5.574 26.701 14.201 1.00 5.46 O ATOM 502 CB ARG A 32 -4.764 27.390 11.334 1.00 5.71 C ATOM 503 CG ARG A 32 -5.277 28.791 11.009 1.00 6.10 C ATOM 504 CD ARG A 32 -4.150 29.590 10.346 1.00 6.55 C ATOM 505 NE ARG A 32 -4.608 31.008 10.355 1.00 6.95 N ATOM 506 CZ ARG A 32 -3.879 31.933 9.793 1.00 7.33 C ATOM 507 NH1 ARG A 32 -3.280 31.696 8.657 1.00 7.51 N ATOM 508 NH2 ARG A 32 -3.752 33.099 10.366 1.00 7.82 N ATOM 0 H ARG A 32 -3.822 25.355 13.012 1.00 5.15 H new ATOM 0 HA ARG A 32 -3.242 28.282 12.612 1.00 5.44 H new ATOM 0 HB2 ARG A 32 -4.159 27.012 10.510 1.00 5.71 H new ATOM 0 HB3 ARG A 32 -5.602 26.703 11.456 1.00 5.71 H new ATOM 0 HG2 ARG A 32 -6.139 28.732 10.344 1.00 6.10 H new ATOM 0 HG3 ARG A 32 -5.609 29.291 11.919 1.00 6.10 H new ATOM 0 HD2 ARG A 32 -3.214 29.476 10.893 1.00 6.55 H new ATOM 0 HD3 ARG A 32 -3.969 29.243 9.329 1.00 6.55 H new ATOM 0 HE ARG A 32 -5.491 31.256 10.801 1.00 6.95 H new ATOM 0 HH11 ARG A 32 -3.381 30.786 8.207 1.00 7.51 H new ATOM 0 HH12 ARG A 32 -2.711 32.421 8.220 1.00 7.51 H new ATOM 0 HH21 ARG A 32 -4.222 33.286 11.252 1.00 7.82 H new ATOM 0 HH22 ARG A 32 -3.183 33.823 9.928 1.00 7.82 H new ATOM 522 N TYR A 33 -4.762 28.726 14.507 1.00 5.08 N ATOM 523 CA TYR A 33 -5.601 28.941 15.727 1.00 5.04 C ATOM 524 C TYR A 33 -7.055 29.292 15.361 1.00 5.16 C ATOM 525 O TYR A 33 -7.967 28.637 15.828 1.00 5.30 O ATOM 526 CB TYR A 33 -4.936 30.103 16.470 1.00 5.17 C ATOM 527 CG TYR A 33 -4.094 29.565 17.606 1.00 5.45 C ATOM 528 CD1 TYR A 33 -4.707 28.898 18.673 1.00 5.78 C ATOM 529 CD2 TYR A 33 -2.704 29.733 17.592 1.00 5.86 C ATOM 530 CE1 TYR A 33 -3.931 28.399 19.726 1.00 6.42 C ATOM 531 CE2 TYR A 33 -1.928 29.234 18.646 1.00 6.49 C ATOM 532 CZ TYR A 33 -2.542 28.567 19.713 1.00 6.74 C ATOM 533 OH TYR A 33 -1.778 28.076 20.752 1.00 7.61 O ATOM 0 H TYR A 33 -4.159 29.509 14.254 1.00 5.08 H new ATOM 0 HA TYR A 33 -5.655 28.038 16.335 1.00 5.04 H new ATOM 0 HB2 TYR A 33 -4.314 30.678 15.784 1.00 5.17 H new ATOM 0 HB3 TYR A 33 -5.695 30.782 16.857 1.00 5.17 H new ATOM 0 HD1 TYR A 33 -5.779 28.768 18.684 1.00 5.78 H new ATOM 0 HD2 TYR A 33 -2.230 30.247 16.769 1.00 5.86 H new ATOM 0 HE1 TYR A 33 -4.405 27.884 20.549 1.00 6.42 H new ATOM 0 HE2 TYR A 33 -0.856 29.364 18.636 1.00 6.49 H new ATOM 0 HH TYR A 33 -0.833 28.276 20.586 1.00 7.61 H new ATOM 543 N PRO A 34 -7.247 30.316 14.553 1.00 5.49 N ATOM 544 CA PRO A 34 -8.629 30.715 14.173 1.00 5.92 C ATOM 545 C PRO A 34 -9.267 29.672 13.249 1.00 5.57 C ATOM 546 O PRO A 34 -8.757 28.579 13.087 1.00 5.81 O ATOM 547 CB PRO A 34 -8.438 32.047 13.454 1.00 6.70 C ATOM 548 CG PRO A 34 -7.034 32.012 12.949 1.00 6.61 C ATOM 549 CD PRO A 34 -6.238 31.185 13.923 1.00 5.90 C ATOM 0 HA PRO A 34 -9.297 30.794 15.031 1.00 5.92 H new ATOM 0 HB2 PRO A 34 -9.150 32.160 12.636 1.00 6.70 H new ATOM 0 HB3 PRO A 34 -8.594 32.887 14.131 1.00 6.70 H new ATOM 0 HG2 PRO A 34 -6.994 31.577 11.950 1.00 6.61 H new ATOM 0 HG3 PRO A 34 -6.625 33.020 12.874 1.00 6.61 H new ATOM 0 HD2 PRO A 34 -5.468 30.602 13.417 1.00 5.90 H new ATOM 0 HD3 PRO A 34 -5.733 31.810 14.659 1.00 5.90 H new ATOM 557 N GLY A 35 -10.388 30.001 12.657 1.00 5.33 N ATOM 558 CA GLY A 35 -11.083 29.034 11.754 1.00 5.19 C ATOM 559 C GLY A 35 -10.359 28.944 10.408 1.00 4.76 C ATOM 560 O GLY A 35 -9.686 27.972 10.123 1.00 4.88 O ATOM 0 H GLY A 35 -10.854 30.903 12.761 1.00 5.33 H new ATOM 0 HA2 GLY A 35 -11.117 28.050 12.222 1.00 5.19 H new ATOM 0 HA3 GLY A 35 -12.115 29.349 11.599 1.00 5.19 H new ATOM 564 N ASP A 36 -10.501 29.947 9.570 1.00 4.69 N ATOM 565 CA ASP A 36 -9.831 29.921 8.227 1.00 4.67 C ATOM 566 C ASP A 36 -10.163 28.627 7.473 1.00 4.10 C ATOM 567 O ASP A 36 -9.286 27.886 7.076 1.00 4.44 O ATOM 568 CB ASP A 36 -8.330 30.017 8.511 1.00 5.56 C ATOM 569 CG ASP A 36 -7.992 31.426 9.007 1.00 6.13 C ATOM 570 OD1 ASP A 36 -8.683 32.355 8.620 1.00 6.33 O ATOM 571 OD2 ASP A 36 -7.044 31.553 9.758 1.00 6.62 O ATOM 0 H ASP A 36 -11.053 30.784 9.759 1.00 4.69 H new ATOM 0 HA ASP A 36 -10.172 30.741 7.595 1.00 4.67 H new ATOM 0 HB2 ASP A 36 -8.043 29.278 9.259 1.00 5.56 H new ATOM 0 HB3 ASP A 36 -7.763 29.793 7.607 1.00 5.56 H new ATOM 576 N VAL A 37 -11.432 28.359 7.276 1.00 3.72 N ATOM 577 CA VAL A 37 -11.860 27.120 6.543 1.00 3.62 C ATOM 578 C VAL A 37 -11.313 25.870 7.245 1.00 2.97 C ATOM 579 O VAL A 37 -10.484 25.958 8.131 1.00 3.19 O ATOM 580 CB VAL A 37 -11.279 27.252 5.122 1.00 4.22 C ATOM 581 CG1 VAL A 37 -11.758 26.087 4.255 1.00 4.61 C ATOM 582 CG2 VAL A 37 -11.743 28.569 4.491 1.00 4.89 C ATOM 0 H VAL A 37 -12.199 28.951 7.594 1.00 3.72 H new ATOM 0 HA VAL A 37 -12.945 27.018 6.518 1.00 3.62 H new ATOM 0 HB VAL A 37 -10.191 27.239 5.184 1.00 4.22 H new ATOM 0 HG11 VAL A 37 -11.344 26.186 3.252 1.00 4.61 H new ATOM 0 HG12 VAL A 37 -11.425 25.146 4.694 1.00 4.61 H new ATOM 0 HG13 VAL A 37 -12.847 26.097 4.201 1.00 4.61 H new ATOM 0 HG21 VAL A 37 -11.329 28.657 3.486 1.00 4.89 H new ATOM 0 HG22 VAL A 37 -12.832 28.583 4.437 1.00 4.89 H new ATOM 0 HG23 VAL A 37 -11.399 29.405 5.100 1.00 4.89 H new ATOM 592 N LYS A 38 -11.778 24.708 6.856 1.00 2.51 N ATOM 593 CA LYS A 38 -11.300 23.444 7.494 1.00 2.08 C ATOM 594 C LYS A 38 -11.258 22.326 6.450 1.00 1.89 C ATOM 595 O LYS A 38 -11.453 22.562 5.275 1.00 2.21 O ATOM 596 CB LYS A 38 -12.320 23.113 8.587 1.00 2.37 C ATOM 597 CG LYS A 38 -12.204 24.126 9.728 1.00 2.95 C ATOM 598 CD LYS A 38 -13.226 23.789 10.817 1.00 3.66 C ATOM 599 CE LYS A 38 -13.108 24.804 11.958 1.00 4.47 C ATOM 600 NZ LYS A 38 -13.892 24.220 13.085 1.00 5.23 N ATOM 0 H LYS A 38 -12.472 24.581 6.120 1.00 2.51 H new ATOM 0 HA LYS A 38 -10.297 23.550 7.908 1.00 2.08 H new ATOM 0 HB2 LYS A 38 -13.328 23.131 8.174 1.00 2.37 H new ATOM 0 HB3 LYS A 38 -12.148 22.105 8.964 1.00 2.37 H new ATOM 0 HG2 LYS A 38 -11.196 24.109 10.143 1.00 2.95 H new ATOM 0 HG3 LYS A 38 -12.377 25.134 9.352 1.00 2.95 H new ATOM 0 HD2 LYS A 38 -14.234 23.807 10.403 1.00 3.66 H new ATOM 0 HD3 LYS A 38 -13.054 22.781 11.193 1.00 3.66 H new ATOM 0 HE2 LYS A 38 -12.067 24.958 12.241 1.00 4.47 H new ATOM 0 HE3 LYS A 38 -13.506 25.775 11.664 1.00 4.47 H new ATOM 0 HZ1 LYS A 38 -13.856 24.862 13.902 1.00 5.23 H new ATOM 0 HZ2 LYS A 38 -14.881 24.091 12.790 1.00 5.23 H new ATOM 0 HZ3 LYS A 38 -13.487 23.300 13.350 1.00 5.23 H new ATOM 614 N ARG A 39 -10.973 21.115 6.871 1.00 1.82 N ATOM 615 CA ARG A 39 -10.881 19.964 5.928 1.00 2.18 C ATOM 616 C ARG A 39 -9.796 20.239 4.892 1.00 2.05 C ATOM 617 O ARG A 39 -9.931 19.885 3.744 1.00 2.60 O ATOM 618 CB ARG A 39 -12.249 19.829 5.243 1.00 2.64 C ATOM 619 CG ARG A 39 -13.343 19.574 6.281 1.00 3.18 C ATOM 620 CD ARG A 39 -14.683 19.446 5.554 1.00 3.80 C ATOM 621 NE ARG A 39 -15.720 19.430 6.621 1.00 4.27 N ATOM 622 CZ ARG A 39 -16.977 19.569 6.299 1.00 4.66 C ATOM 623 NH1 ARG A 39 -17.564 18.664 5.565 1.00 4.95 N ATOM 624 NH2 ARG A 39 -17.643 20.616 6.702 1.00 5.15 N ATOM 0 H ARG A 39 -10.798 20.877 7.847 1.00 1.82 H new ATOM 0 HA ARG A 39 -10.624 19.044 6.453 1.00 2.18 H new ATOM 0 HB2 ARG A 39 -12.474 20.737 4.684 1.00 2.64 H new ATOM 0 HB3 ARG A 39 -12.223 19.010 4.524 1.00 2.64 H new ATOM 0 HG2 ARG A 39 -13.128 18.664 6.842 1.00 3.18 H new ATOM 0 HG3 ARG A 39 -13.380 20.391 7.001 1.00 3.18 H new ATOM 0 HD2 ARG A 39 -14.838 20.280 4.870 1.00 3.80 H new ATOM 0 HD3 ARG A 39 -14.720 18.534 4.959 1.00 3.80 H new ATOM 0 HE ARG A 39 -15.450 19.311 7.597 1.00 4.27 H new ATOM 0 HH11 ARG A 39 -17.040 17.850 5.244 1.00 4.95 H new ATOM 0 HH12 ARG A 39 -18.546 18.771 5.312 1.00 4.95 H new ATOM 0 HH21 ARG A 39 -17.181 21.327 7.269 1.00 5.15 H new ATOM 0 HH22 ARG A 39 -18.625 20.724 6.450 1.00 5.15 H new ATOM 638 N GLY A 40 -8.710 20.859 5.289 1.00 1.61 N ATOM 639 CA GLY A 40 -7.612 21.136 4.311 1.00 1.60 C ATOM 640 C GLY A 40 -7.107 19.799 3.768 1.00 1.44 C ATOM 641 O GLY A 40 -7.049 19.580 2.573 1.00 1.40 O ATOM 0 H GLY A 40 -8.538 21.183 6.241 1.00 1.61 H new ATOM 0 HA2 GLY A 40 -7.977 21.763 3.498 1.00 1.60 H new ATOM 0 HA3 GLY A 40 -6.801 21.681 4.794 1.00 1.60 H new ATOM 645 N ILE A 41 -6.777 18.897 4.653 1.00 1.46 N ATOM 646 CA ILE A 41 -6.310 17.547 4.224 1.00 1.41 C ATOM 647 C ILE A 41 -7.505 16.734 3.711 1.00 1.15 C ATOM 648 O ILE A 41 -7.411 16.009 2.739 1.00 1.07 O ATOM 649 CB ILE A 41 -5.718 16.914 5.490 1.00 1.67 C ATOM 650 CG1 ILE A 41 -4.540 17.763 5.980 1.00 2.11 C ATOM 651 CG2 ILE A 41 -5.229 15.496 5.185 1.00 1.90 C ATOM 652 CD1 ILE A 41 -4.101 17.289 7.369 1.00 2.49 C ATOM 0 H ILE A 41 -6.811 19.039 5.663 1.00 1.46 H new ATOM 0 HA ILE A 41 -5.578 17.586 3.417 1.00 1.41 H new ATOM 0 HB ILE A 41 -6.487 16.870 6.261 1.00 1.67 H new ATOM 0 HG12 ILE A 41 -3.708 17.686 5.280 1.00 2.11 H new ATOM 0 HG13 ILE A 41 -4.828 18.814 6.018 1.00 2.11 H new ATOM 0 HG21 ILE A 41 -4.810 15.053 6.089 1.00 1.90 H new ATOM 0 HG22 ILE A 41 -6.066 14.889 4.838 1.00 1.90 H new ATOM 0 HG23 ILE A 41 -4.463 15.534 4.411 1.00 1.90 H new ATOM 0 HD11 ILE A 41 -3.263 17.896 7.713 1.00 2.49 H new ATOM 0 HD12 ILE A 41 -4.932 17.389 8.067 1.00 2.49 H new ATOM 0 HD13 ILE A 41 -3.795 16.244 7.317 1.00 2.49 H new ATOM 664 N VAL A 42 -8.626 16.852 4.376 1.00 1.09 N ATOM 665 CA VAL A 42 -9.849 16.091 3.961 1.00 0.95 C ATOM 666 C VAL A 42 -10.321 16.541 2.573 1.00 0.76 C ATOM 667 O VAL A 42 -10.690 15.731 1.743 1.00 0.70 O ATOM 668 CB VAL A 42 -10.898 16.419 5.027 1.00 1.06 C ATOM 669 CG1 VAL A 42 -12.231 15.729 4.699 1.00 1.33 C ATOM 670 CG2 VAL A 42 -10.399 15.947 6.397 1.00 1.72 C ATOM 0 H VAL A 42 -8.750 17.447 5.195 1.00 1.09 H new ATOM 0 HA VAL A 42 -9.662 15.020 3.889 1.00 0.95 H new ATOM 0 HB VAL A 42 -11.057 17.497 5.045 1.00 1.06 H new ATOM 0 HG11 VAL A 42 -12.965 15.973 5.467 1.00 1.33 H new ATOM 0 HG12 VAL A 42 -12.591 16.075 3.730 1.00 1.33 H new ATOM 0 HG13 VAL A 42 -12.084 14.649 4.667 1.00 1.33 H new ATOM 0 HG21 VAL A 42 -11.145 16.180 7.156 1.00 1.72 H new ATOM 0 HG22 VAL A 42 -10.231 14.870 6.372 1.00 1.72 H new ATOM 0 HG23 VAL A 42 -9.465 16.454 6.639 1.00 1.72 H new ATOM 680 N GLU A 43 -10.327 17.825 2.325 1.00 0.80 N ATOM 681 CA GLU A 43 -10.795 18.338 0.997 1.00 0.81 C ATOM 682 C GLU A 43 -9.946 17.784 -0.154 1.00 0.77 C ATOM 683 O GLU A 43 -10.450 17.541 -1.235 1.00 0.77 O ATOM 684 CB GLU A 43 -10.652 19.860 1.061 1.00 1.09 C ATOM 685 CG GLU A 43 -11.824 20.458 1.847 1.00 1.81 C ATOM 686 CD GLU A 43 -11.579 21.951 2.121 1.00 2.31 C ATOM 687 OE1 GLU A 43 -10.548 22.461 1.706 1.00 2.92 O ATOM 688 OE2 GLU A 43 -12.433 22.562 2.742 1.00 2.70 O ATOM 0 H GLU A 43 -10.028 18.544 2.984 1.00 0.80 H new ATOM 0 HA GLU A 43 -11.822 18.026 0.807 1.00 0.81 H new ATOM 0 HB2 GLU A 43 -9.709 20.126 1.538 1.00 1.09 H new ATOM 0 HB3 GLU A 43 -10.628 20.275 0.053 1.00 1.09 H new ATOM 0 HG2 GLU A 43 -12.749 20.332 1.285 1.00 1.81 H new ATOM 0 HG3 GLU A 43 -11.948 19.924 2.789 1.00 1.81 H new ATOM 695 N GLN A 44 -8.667 17.601 0.056 1.00 0.82 N ATOM 696 CA GLN A 44 -7.794 17.083 -1.047 1.00 0.88 C ATOM 697 C GLN A 44 -8.270 15.705 -1.516 1.00 0.72 C ATOM 698 O GLN A 44 -8.280 15.424 -2.701 1.00 0.77 O ATOM 699 CB GLN A 44 -6.389 17.000 -0.450 1.00 1.02 C ATOM 700 CG GLN A 44 -5.856 18.417 -0.228 1.00 1.35 C ATOM 701 CD GLN A 44 -4.452 18.356 0.377 1.00 1.58 C ATOM 702 OE1 GLN A 44 -4.061 17.353 0.941 1.00 1.78 O ATOM 703 NE2 GLN A 44 -3.671 19.397 0.283 1.00 2.25 N ATOM 0 H GLN A 44 -8.189 17.786 0.938 1.00 0.82 H new ATOM 0 HA GLN A 44 -7.822 17.732 -1.922 1.00 0.88 H new ATOM 0 HB2 GLN A 44 -6.413 16.455 0.494 1.00 1.02 H new ATOM 0 HB3 GLN A 44 -5.728 16.450 -1.119 1.00 1.02 H new ATOM 0 HG2 GLN A 44 -5.831 18.958 -1.174 1.00 1.35 H new ATOM 0 HG3 GLN A 44 -6.524 18.966 0.435 1.00 1.35 H new ATOM 0 HE21 GLN A 44 -3.998 20.239 -0.190 1.00 2.25 H new ATOM 0 HE22 GLN A 44 -2.733 19.369 0.683 1.00 2.25 H new ATOM 712 N CYS A 45 -8.677 14.848 -0.611 1.00 0.61 N ATOM 713 CA CYS A 45 -9.164 13.499 -1.034 1.00 0.57 C ATOM 714 C CYS A 45 -10.577 13.616 -1.616 1.00 0.57 C ATOM 715 O CYS A 45 -10.999 12.790 -2.403 1.00 0.88 O ATOM 716 CB CYS A 45 -9.166 12.634 0.231 1.00 0.65 C ATOM 717 SG CYS A 45 -7.468 12.186 0.693 1.00 0.80 S ATOM 0 H CYS A 45 -8.693 15.023 0.394 1.00 0.61 H new ATOM 0 HA CYS A 45 -8.531 13.061 -1.806 1.00 0.57 H new ATOM 0 HB2 CYS A 45 -9.642 13.175 1.049 1.00 0.65 H new ATOM 0 HB3 CYS A 45 -9.754 11.732 0.062 1.00 0.65 H new ATOM 722 N CYS A 46 -11.309 14.640 -1.248 1.00 0.61 N ATOM 723 CA CYS A 46 -12.684 14.807 -1.808 1.00 0.71 C ATOM 724 C CYS A 46 -12.594 15.183 -3.291 1.00 0.74 C ATOM 725 O CYS A 46 -13.262 14.607 -4.128 1.00 0.85 O ATOM 726 CB CYS A 46 -13.318 15.939 -0.999 1.00 0.81 C ATOM 727 SG CYS A 46 -14.056 15.256 0.505 1.00 1.17 S ATOM 0 H CYS A 46 -11.016 15.361 -0.589 1.00 0.61 H new ATOM 0 HA CYS A 46 -13.274 13.893 -1.741 1.00 0.71 H new ATOM 0 HB2 CYS A 46 -12.565 16.684 -0.743 1.00 0.81 H new ATOM 0 HB3 CYS A 46 -14.078 16.445 -1.594 1.00 0.81 H new ATOM 732 N THR A 47 -11.760 16.141 -3.618 1.00 0.72 N ATOM 733 CA THR A 47 -11.606 16.555 -5.047 1.00 0.83 C ATOM 734 C THR A 47 -10.798 15.502 -5.814 1.00 0.77 C ATOM 735 O THR A 47 -11.099 15.179 -6.947 1.00 0.89 O ATOM 736 CB THR A 47 -10.858 17.890 -5.005 1.00 0.92 C ATOM 737 OG1 THR A 47 -11.594 18.817 -4.219 1.00 1.23 O ATOM 738 CG2 THR A 47 -10.709 18.436 -6.426 1.00 1.59 C ATOM 0 H THR A 47 -11.179 16.654 -2.955 1.00 0.72 H new ATOM 0 HA THR A 47 -12.566 16.651 -5.554 1.00 0.83 H new ATOM 0 HB THR A 47 -9.871 17.741 -4.567 1.00 0.92 H new ATOM 0 HG1 THR A 47 -11.116 19.672 -4.189 1.00 1.23 H new ATOM 0 HG21 THR A 47 -10.176 19.387 -6.397 1.00 1.59 H new ATOM 0 HG22 THR A 47 -10.148 17.725 -7.032 1.00 1.59 H new ATOM 0 HG23 THR A 47 -11.696 18.586 -6.863 1.00 1.59 H new ATOM 746 N SER A 48 -9.774 14.965 -5.196 1.00 0.65 N ATOM 747 CA SER A 48 -8.936 13.928 -5.874 1.00 0.67 C ATOM 748 C SER A 48 -9.089 12.590 -5.147 1.00 0.57 C ATOM 749 O SER A 48 -9.110 12.539 -3.934 1.00 0.52 O ATOM 750 CB SER A 48 -7.501 14.438 -5.762 1.00 0.77 C ATOM 751 OG SER A 48 -7.424 15.748 -6.309 1.00 1.19 O ATOM 0 H SER A 48 -9.482 15.202 -4.248 1.00 0.65 H new ATOM 0 HA SER A 48 -9.226 13.769 -6.913 1.00 0.67 H new ATOM 0 HB2 SER A 48 -7.187 14.448 -4.718 1.00 0.77 H new ATOM 0 HB3 SER A 48 -6.823 13.770 -6.292 1.00 0.77 H new ATOM 0 HG SER A 48 -6.504 16.079 -6.237 1.00 1.19 H new ATOM 757 N ILE A 49 -9.206 11.511 -5.878 1.00 0.67 N ATOM 758 CA ILE A 49 -9.380 10.175 -5.223 1.00 0.66 C ATOM 759 C ILE A 49 -8.097 9.760 -4.492 1.00 0.64 C ATOM 760 O ILE A 49 -7.041 9.645 -5.084 1.00 0.74 O ATOM 761 CB ILE A 49 -9.694 9.200 -6.368 1.00 0.80 C ATOM 762 CG1 ILE A 49 -10.976 9.651 -7.078 1.00 0.94 C ATOM 763 CG2 ILE A 49 -9.892 7.784 -5.805 1.00 1.19 C ATOM 764 CD1 ILE A 49 -11.168 8.845 -8.366 1.00 0.99 C ATOM 0 H ILE A 49 -9.189 11.495 -6.898 1.00 0.67 H new ATOM 0 HA ILE A 49 -10.173 10.189 -4.475 1.00 0.66 H new ATOM 0 HB ILE A 49 -8.865 9.192 -7.075 1.00 0.80 H new ATOM 0 HG12 ILE A 49 -11.834 9.513 -6.421 1.00 0.94 H new ATOM 0 HG13 ILE A 49 -10.919 10.715 -7.309 1.00 0.94 H new ATOM 0 HG21 ILE A 49 -10.114 7.096 -6.621 1.00 1.19 H new ATOM 0 HG22 ILE A 49 -8.982 7.464 -5.298 1.00 1.19 H new ATOM 0 HG23 ILE A 49 -10.720 7.787 -5.096 1.00 1.19 H new ATOM 0 HD11 ILE A 49 -12.080 9.170 -8.866 1.00 0.99 H new ATOM 0 HD12 ILE A 49 -10.316 9.006 -9.026 1.00 0.99 H new ATOM 0 HD13 ILE A 49 -11.245 7.785 -8.124 1.00 0.99 H new ATOM 776 N CYS A 50 -8.196 9.523 -3.207 1.00 0.63 N ATOM 777 CA CYS A 50 -7.001 9.100 -2.419 1.00 0.71 C ATOM 778 C CYS A 50 -6.917 7.571 -2.397 1.00 0.76 C ATOM 779 O CYS A 50 -7.921 6.887 -2.479 1.00 0.85 O ATOM 780 CB CYS A 50 -7.223 9.668 -1.015 1.00 0.74 C ATOM 781 SG CYS A 50 -6.650 11.387 -0.978 1.00 0.90 S ATOM 0 H CYS A 50 -9.059 9.605 -2.669 1.00 0.63 H new ATOM 0 HA CYS A 50 -6.064 9.462 -2.843 1.00 0.71 H new ATOM 0 HB2 CYS A 50 -8.279 9.617 -0.751 1.00 0.74 H new ATOM 0 HB3 CYS A 50 -6.681 9.074 -0.279 1.00 0.74 H new ATOM 786 N SER A 51 -5.728 7.031 -2.314 1.00 0.79 N ATOM 787 CA SER A 51 -5.574 5.544 -2.316 1.00 0.89 C ATOM 788 C SER A 51 -5.912 4.947 -0.946 1.00 0.76 C ATOM 789 O SER A 51 -5.894 5.622 0.066 1.00 0.66 O ATOM 790 CB SER A 51 -4.101 5.300 -2.653 1.00 1.04 C ATOM 791 OG SER A 51 -3.302 5.548 -1.502 1.00 1.01 O ATOM 0 H SER A 51 -4.856 7.556 -2.245 1.00 0.79 H new ATOM 0 HA SER A 51 -6.249 5.073 -3.030 1.00 0.89 H new ATOM 0 HB2 SER A 51 -3.960 4.274 -2.992 1.00 1.04 H new ATOM 0 HB3 SER A 51 -3.792 5.951 -3.470 1.00 1.04 H new ATOM 0 HG SER A 51 -2.359 5.390 -1.718 1.00 1.01 H new ATOM 797 N LEU A 52 -6.213 3.676 -0.922 1.00 0.80 N ATOM 798 CA LEU A 52 -6.551 2.985 0.360 1.00 0.76 C ATOM 799 C LEU A 52 -5.379 3.092 1.342 1.00 0.65 C ATOM 800 O LEU A 52 -5.561 3.149 2.543 1.00 0.59 O ATOM 801 CB LEU A 52 -6.788 1.521 -0.030 1.00 0.92 C ATOM 802 CG LEU A 52 -7.179 0.709 1.205 1.00 0.97 C ATOM 803 CD1 LEU A 52 -8.619 1.043 1.599 1.00 1.16 C ATOM 804 CD2 LEU A 52 -7.068 -0.784 0.889 1.00 1.25 C ATOM 0 H LEU A 52 -6.240 3.078 -1.748 1.00 0.80 H new ATOM 0 HA LEU A 52 -7.420 3.424 0.850 1.00 0.76 H new ATOM 0 HB2 LEU A 52 -7.576 1.459 -0.781 1.00 0.92 H new ATOM 0 HB3 LEU A 52 -5.886 1.105 -0.479 1.00 0.92 H new ATOM 0 HG LEU A 52 -6.511 0.956 2.030 1.00 0.97 H new ATOM 0 HD11 LEU A 52 -8.899 0.465 2.479 1.00 1.16 H new ATOM 0 HD12 LEU A 52 -8.697 2.107 1.824 1.00 1.16 H new ATOM 0 HD13 LEU A 52 -9.288 0.796 0.775 1.00 1.16 H new ATOM 0 HD21 LEU A 52 -7.347 -1.364 1.769 1.00 1.25 H new ATOM 0 HD22 LEU A 52 -7.736 -1.032 0.064 1.00 1.25 H new ATOM 0 HD23 LEU A 52 -6.042 -1.021 0.608 1.00 1.25 H new ATOM 816 N TYR A 53 -4.178 3.094 0.827 1.00 0.69 N ATOM 817 CA TYR A 53 -2.967 3.170 1.705 1.00 0.69 C ATOM 818 C TYR A 53 -2.989 4.456 2.541 1.00 0.61 C ATOM 819 O TYR A 53 -2.639 4.452 3.708 1.00 0.60 O ATOM 820 CB TYR A 53 -1.787 3.177 0.735 1.00 0.85 C ATOM 821 CG TYR A 53 -0.482 3.219 1.493 1.00 0.95 C ATOM 822 CD1 TYR A 53 0.053 4.446 1.902 1.00 1.02 C ATOM 823 CD2 TYR A 53 0.201 2.029 1.773 1.00 1.06 C ATOM 824 CE1 TYR A 53 1.269 4.483 2.594 1.00 1.19 C ATOM 825 CE2 TYR A 53 1.417 2.066 2.466 1.00 1.19 C ATOM 826 CZ TYR A 53 1.951 3.293 2.876 1.00 1.25 C ATOM 827 OH TYR A 53 3.151 3.330 3.557 1.00 1.43 O ATOM 0 H TYR A 53 -3.980 3.046 -0.172 1.00 0.69 H new ATOM 0 HA TYR A 53 -2.914 2.342 2.412 1.00 0.69 H new ATOM 0 HB2 TYR A 53 -1.821 2.288 0.105 1.00 0.85 H new ATOM 0 HB3 TYR A 53 -1.858 4.040 0.073 1.00 0.85 H new ATOM 0 HD1 TYR A 53 -0.472 5.364 1.684 1.00 1.02 H new ATOM 0 HD2 TYR A 53 -0.210 1.083 1.454 1.00 1.06 H new ATOM 0 HE1 TYR A 53 1.681 5.430 2.911 1.00 1.19 H new ATOM 0 HE2 TYR A 53 1.943 1.148 2.684 1.00 1.19 H new ATOM 0 HH TYR A 53 3.491 2.418 3.671 1.00 1.43 H new ATOM 837 N GLN A 54 -3.401 5.552 1.956 1.00 0.62 N ATOM 838 CA GLN A 54 -3.449 6.840 2.717 1.00 0.64 C ATOM 839 C GLN A 54 -4.471 6.738 3.852 1.00 0.52 C ATOM 840 O GLN A 54 -4.240 7.211 4.954 1.00 0.57 O ATOM 841 CB GLN A 54 -3.876 7.898 1.699 1.00 0.77 C ATOM 842 CG GLN A 54 -2.738 8.131 0.704 1.00 0.95 C ATOM 843 CD GLN A 54 -3.234 9.005 -0.449 1.00 1.21 C ATOM 844 OE1 GLN A 54 -4.406 9.000 -0.771 1.00 1.48 O ATOM 845 NE2 GLN A 54 -2.385 9.763 -1.087 1.00 1.58 N ATOM 0 H GLN A 54 -3.706 5.612 0.985 1.00 0.62 H new ATOM 0 HA GLN A 54 -2.489 7.087 3.171 1.00 0.64 H new ATOM 0 HB2 GLN A 54 -4.773 7.572 1.173 1.00 0.77 H new ATOM 0 HB3 GLN A 54 -4.126 8.829 2.208 1.00 0.77 H new ATOM 0 HG2 GLN A 54 -1.898 8.613 1.204 1.00 0.95 H new ATOM 0 HG3 GLN A 54 -2.376 7.177 0.321 1.00 0.95 H new ATOM 0 HE21 GLN A 54 -1.402 9.767 -0.817 1.00 1.58 H new ATOM 0 HE22 GLN A 54 -2.705 10.352 -1.856 1.00 1.58 H new ATOM 854 N LEU A 55 -5.595 6.112 3.599 1.00 0.47 N ATOM 855 CA LEU A 55 -6.630 5.965 4.670 1.00 0.50 C ATOM 856 C LEU A 55 -6.031 5.194 5.846 1.00 0.49 C ATOM 857 O LEU A 55 -6.252 5.515 6.998 1.00 0.58 O ATOM 858 CB LEU A 55 -7.760 5.155 4.030 1.00 0.60 C ATOM 859 CG LEU A 55 -8.436 5.989 2.942 1.00 0.68 C ATOM 860 CD1 LEU A 55 -9.456 5.124 2.199 1.00 0.86 C ATOM 861 CD2 LEU A 55 -9.148 7.181 3.583 1.00 0.80 C ATOM 0 H LEU A 55 -5.840 5.698 2.700 1.00 0.47 H new ATOM 0 HA LEU A 55 -6.984 6.925 5.044 1.00 0.50 H new ATOM 0 HB2 LEU A 55 -7.364 4.234 3.603 1.00 0.60 H new ATOM 0 HB3 LEU A 55 -8.489 4.867 4.788 1.00 0.60 H new ATOM 0 HG LEU A 55 -7.685 6.350 2.239 1.00 0.68 H new ATOM 0 HD11 LEU A 55 -9.939 5.717 1.423 1.00 0.86 H new ATOM 0 HD12 LEU A 55 -8.949 4.274 1.743 1.00 0.86 H new ATOM 0 HD13 LEU A 55 -10.208 4.764 2.901 1.00 0.86 H new ATOM 0 HD21 LEU A 55 -9.630 7.776 2.808 1.00 0.80 H new ATOM 0 HD22 LEU A 55 -9.900 6.821 4.285 1.00 0.80 H new ATOM 0 HD23 LEU A 55 -8.422 7.796 4.114 1.00 0.80 H new ATOM 873 N GLU A 56 -5.253 4.190 5.546 1.00 0.47 N ATOM 874 CA GLU A 56 -4.596 3.386 6.618 1.00 0.57 C ATOM 875 C GLU A 56 -3.688 4.288 7.460 1.00 0.60 C ATOM 876 O GLU A 56 -3.588 4.137 8.663 1.00 0.71 O ATOM 877 CB GLU A 56 -3.774 2.326 5.884 1.00 0.64 C ATOM 878 CG GLU A 56 -4.722 1.322 5.219 1.00 1.05 C ATOM 879 CD GLU A 56 -3.922 0.243 4.473 1.00 1.42 C ATOM 880 OE1 GLU A 56 -2.719 0.402 4.330 1.00 1.92 O ATOM 881 OE2 GLU A 56 -4.533 -0.726 4.052 1.00 2.07 O ATOM 0 H GLU A 56 -5.042 3.889 4.595 1.00 0.47 H new ATOM 0 HA GLU A 56 -5.318 2.932 7.297 1.00 0.57 H new ATOM 0 HB2 GLU A 56 -3.139 2.797 5.133 1.00 0.64 H new ATOM 0 HB3 GLU A 56 -3.114 1.813 6.583 1.00 0.64 H new ATOM 0 HG2 GLU A 56 -5.357 0.857 5.973 1.00 1.05 H new ATOM 0 HG3 GLU A 56 -5.382 1.841 4.523 1.00 1.05 H new ATOM 888 N ASN A 57 -3.013 5.215 6.824 1.00 0.60 N ATOM 889 CA ASN A 57 -2.089 6.125 7.572 1.00 0.75 C ATOM 890 C ASN A 57 -2.861 6.919 8.629 1.00 0.82 C ATOM 891 O ASN A 57 -2.440 7.012 9.768 1.00 0.93 O ATOM 892 CB ASN A 57 -1.511 7.071 6.516 1.00 0.83 C ATOM 893 CG ASN A 57 -0.379 7.896 7.132 1.00 1.27 C ATOM 894 OD1 ASN A 57 0.587 7.347 7.624 1.00 1.69 O ATOM 895 ND2 ASN A 57 -0.456 9.198 7.126 1.00 1.93 N ATOM 0 H ASN A 57 -3.062 5.381 5.819 1.00 0.60 H new ATOM 0 HA ASN A 57 -1.309 5.571 8.095 1.00 0.75 H new ATOM 0 HB2 ASN A 57 -1.138 6.499 5.666 1.00 0.83 H new ATOM 0 HB3 ASN A 57 -2.292 7.731 6.138 1.00 0.83 H new ATOM 0 HD21 ASN A 57 0.295 9.755 7.534 1.00 1.93 H new ATOM 0 HD22 ASN A 57 -1.267 9.659 6.713 1.00 1.93 H new ATOM 902 N TYR A 58 -3.986 7.488 8.268 1.00 0.81 N ATOM 903 CA TYR A 58 -4.781 8.270 9.269 1.00 0.94 C ATOM 904 C TYR A 58 -5.196 7.381 10.443 1.00 0.94 C ATOM 905 O TYR A 58 -5.325 7.840 11.563 1.00 1.06 O ATOM 906 CB TYR A 58 -6.024 8.762 8.530 1.00 0.98 C ATOM 907 CG TYR A 58 -5.633 9.736 7.444 1.00 1.09 C ATOM 908 CD1 TYR A 58 -4.876 10.871 7.758 1.00 1.72 C ATOM 909 CD2 TYR A 58 -6.039 9.510 6.125 1.00 1.52 C ATOM 910 CE1 TYR A 58 -4.524 11.778 6.750 1.00 1.87 C ATOM 911 CE2 TYR A 58 -5.687 10.415 5.117 1.00 1.65 C ATOM 912 CZ TYR A 58 -4.930 11.549 5.429 1.00 1.46 C ATOM 913 OH TYR A 58 -4.585 12.443 4.436 1.00 1.68 O ATOM 0 H TYR A 58 -4.386 7.446 7.331 1.00 0.81 H new ATOM 0 HA TYR A 58 -4.195 9.095 9.675 1.00 0.94 H new ATOM 0 HB2 TYR A 58 -6.556 7.916 8.095 1.00 0.98 H new ATOM 0 HB3 TYR A 58 -6.707 9.242 9.231 1.00 0.98 H new ATOM 0 HD1 TYR A 58 -4.564 11.047 8.777 1.00 1.72 H new ATOM 0 HD2 TYR A 58 -6.625 8.636 5.884 1.00 1.52 H new ATOM 0 HE1 TYR A 58 -3.940 12.654 6.991 1.00 1.87 H new ATOM 0 HE2 TYR A 58 -6.000 10.238 4.099 1.00 1.65 H new ATOM 0 HH TYR A 58 -4.945 12.134 3.578 1.00 1.68 H new ATOM 923 N CYS A 59 -5.421 6.116 10.192 1.00 0.86 N ATOM 924 CA CYS A 59 -5.846 5.197 11.289 1.00 0.93 C ATOM 925 C CYS A 59 -4.625 4.575 11.969 1.00 0.96 C ATOM 926 O CYS A 59 -4.463 3.368 11.998 1.00 1.24 O ATOM 927 CB CYS A 59 -6.686 4.121 10.599 1.00 0.92 C ATOM 928 SG CYS A 59 -7.868 3.430 11.783 1.00 1.04 S ATOM 0 H CYS A 59 -5.328 5.681 9.274 1.00 0.86 H new ATOM 0 HA CYS A 59 -6.406 5.716 12.067 1.00 0.93 H new ATOM 0 HB2 CYS A 59 -7.215 4.548 9.747 1.00 0.92 H new ATOM 0 HB3 CYS A 59 -6.040 3.333 10.211 1.00 0.92 H new ATOM 933 N ASN A 60 -3.771 5.394 12.526 1.00 1.04 N ATOM 934 CA ASN A 60 -2.560 4.860 13.223 1.00 1.11 C ATOM 935 C ASN A 60 -2.966 4.160 14.523 1.00 1.36 C ATOM 936 O ASN A 60 -2.693 2.977 14.646 1.00 1.95 O ATOM 937 CB ASN A 60 -1.686 6.081 13.518 1.00 1.58 C ATOM 938 CG ASN A 60 -0.957 6.513 12.242 1.00 1.94 C ATOM 939 OD1 ASN A 60 -0.815 5.739 11.315 1.00 2.08 O ATOM 940 ND2 ASN A 60 -0.483 7.725 12.155 1.00 2.56 N ATOM 941 OXT ASN A 60 -3.544 4.819 15.372 1.00 1.82 O ATOM 0 H ASN A 60 -3.859 6.410 12.529 1.00 1.04 H new ATOM 0 HA ASN A 60 -2.030 4.125 12.617 1.00 1.11 H new ATOM 0 HB2 ASN A 60 -2.301 6.899 13.892 1.00 1.58 H new ATOM 0 HB3 ASN A 60 -0.963 5.843 14.299 1.00 1.58 H new ATOM 0 HD21 ASN A 60 0.006 8.022 11.310 1.00 2.56 H new ATOM 0 HD22 ASN A 60 -0.601 8.376 12.932 1.00 2.56 H new TER 948 ASN A 60