USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 438 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: C 35 HIS HD1 : C 35 HIS ND1 : C 101 ZNZN :(H bumps) USER MOD Set 1.1: C 28 THR OG1 : rot 61:sc= 0.0823 USER MOD Set 1.2: C 29 HIS :FLIP no HD1:sc= -0.113 F(o=-0.9,f=-0.031) USER MOD Set 2.1: C 1 GLY N :NH3+ 144:sc= 0.119 (180deg=0) USER MOD Set 2.2: C 22 THR OG1 : rot 180:sc= 0.11 USER MOD Single : C 3 MET CE :methyl 165:sc= -0.0458 (180deg=-0.303) USER MOD Single : C 6 GLN :FLIP amide:sc= -0.0169 F(o=-0.96,f=-0.017) USER MOD Single : C 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : C 8 ASN : amide:sc= -0.122 X(o=-0.12,f=-0.62) USER MOD Single : C 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : C 44 THR OG1 : rot -150:sc= -1.11 USER MOD Single : C 45 SER OG : rot 180:sc= 0 USER MOD Single : C 49 THR OG1 : rot 180:sc= 0.00504 USER MOD Single : C 55 SER OG : rot 180:sc=-0.00911 USER MOD Single : C 57 SER OG : rot 82:sc= 0.338 USER MOD Single : C 61 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 15.808 6.745 3.993 1.00 20.38 N ATOM 2 CA GLY C 1 16.945 6.036 4.625 1.00 19.89 C ATOM 3 C GLY C 1 17.958 5.574 3.601 1.00 19.10 C ATOM 4 O GLY C 1 17.590 5.077 2.535 1.00 18.87 O ATOM 0 H1 GLY C 1 14.931 6.521 4.505 1.00 20.38 H new ATOM 0 H2 GLY C 1 15.976 7.771 4.027 1.00 20.38 H new ATOM 0 H3 GLY C 1 15.718 6.442 3.002 1.00 20.38 H new ATOM 0 HA2 GLY C 1 17.430 6.696 5.344 1.00 19.89 H new ATOM 0 HA3 GLY C 1 16.573 5.176 5.182 1.00 19.89 H new ATOM 10 N ALA C 2 19.234 5.737 3.919 1.00 18.81 N ATOM 11 CA ALA C 2 20.300 5.358 3.006 1.00 18.18 C ATOM 12 C ALA C 2 20.662 3.887 3.175 1.00 17.47 C ATOM 13 O ALA C 2 20.947 3.431 4.283 1.00 17.29 O ATOM 14 CB ALA C 2 21.518 6.236 3.228 1.00 18.51 C ATOM 0 H ALA C 2 19.556 6.130 4.804 1.00 18.81 H new ATOM 0 HA ALA C 2 19.946 5.503 1.985 1.00 18.18 H new ATOM 0 HB1 ALA C 2 22.309 5.942 2.538 1.00 18.51 H new ATOM 0 HB2 ALA C 2 21.252 7.278 3.052 1.00 18.51 H new ATOM 0 HB3 ALA C 2 21.869 6.119 4.253 1.00 18.51 H new ATOM 20 N MET C 3 20.633 3.148 2.078 1.00 17.21 N ATOM 21 CA MET C 3 20.950 1.726 2.101 1.00 16.67 C ATOM 22 C MET C 3 22.186 1.452 1.260 1.00 16.02 C ATOM 23 O MET C 3 22.167 1.631 0.043 1.00 15.80 O ATOM 24 CB MET C 3 19.767 0.905 1.574 1.00 16.93 C ATOM 25 CG MET C 3 18.490 1.080 2.382 1.00 17.23 C ATOM 26 SD MET C 3 17.072 0.241 1.643 1.00 17.56 S ATOM 27 CE MET C 3 17.591 -1.472 1.748 1.00 18.06 C ATOM 0 H MET C 3 20.392 3.510 1.155 1.00 17.21 H new ATOM 0 HA MET C 3 21.149 1.432 3.132 1.00 16.67 H new ATOM 0 HB2 MET C 3 19.573 1.188 0.539 1.00 16.93 H new ATOM 0 HB3 MET C 3 20.042 -0.150 1.570 1.00 16.93 H new ATOM 0 HG2 MET C 3 18.648 0.697 3.390 1.00 17.23 H new ATOM 0 HG3 MET C 3 18.268 2.143 2.477 1.00 17.23 H new ATOM 0 HE1 MET C 3 16.732 -2.123 1.584 1.00 18.06 H new ATOM 0 HE2 MET C 3 18.347 -1.670 0.988 1.00 18.06 H new ATOM 0 HE3 MET C 3 18.009 -1.666 2.736 1.00 18.06 H new ATOM 37 N GLU C 4 23.263 1.029 1.907 1.00 15.89 N ATOM 38 CA GLU C 4 24.504 0.727 1.204 1.00 15.45 C ATOM 39 C GLU C 4 24.401 -0.606 0.474 1.00 14.85 C ATOM 40 O GLU C 4 25.152 -0.874 -0.463 1.00 14.73 O ATOM 41 CB GLU C 4 25.684 0.706 2.173 1.00 15.88 C ATOM 42 CG GLU C 4 25.982 2.061 2.788 1.00 16.30 C ATOM 43 CD GLU C 4 27.191 2.032 3.695 1.00 16.61 C ATOM 44 OE1 GLU C 4 28.326 2.053 3.179 1.00 16.78 O ATOM 45 OE2 GLU C 4 27.012 1.977 4.930 1.00 16.83 O ATOM 0 H GLU C 4 23.304 0.887 2.916 1.00 15.89 H new ATOM 0 HA GLU C 4 24.673 1.514 0.468 1.00 15.45 H new ATOM 0 HB2 GLU C 4 25.478 -0.009 2.969 1.00 15.88 H new ATOM 0 HB3 GLU C 4 26.570 0.351 1.647 1.00 15.88 H new ATOM 0 HG2 GLU C 4 26.145 2.789 1.993 1.00 16.30 H new ATOM 0 HG3 GLU C 4 25.114 2.398 3.355 1.00 16.30 H new ATOM 52 N GLY C 5 23.466 -1.432 0.909 1.00 14.66 N ATOM 53 CA GLY C 5 23.238 -2.704 0.265 1.00 14.26 C ATOM 54 C GLY C 5 21.797 -3.138 0.391 1.00 13.87 C ATOM 55 O GLY C 5 21.017 -2.492 1.094 1.00 13.77 O ATOM 0 H GLY C 5 22.856 -1.241 1.704 1.00 14.66 H new ATOM 0 HA2 GLY C 5 23.507 -2.633 -0.789 1.00 14.26 H new ATOM 0 HA3 GLY C 5 23.887 -3.459 0.709 1.00 14.26 H new ATOM 59 N GLN C 6 21.446 -4.219 -0.304 1.00 13.82 N ATOM 60 CA GLN C 6 20.091 -4.776 -0.271 1.00 13.64 C ATOM 61 C GLN C 6 19.075 -3.793 -0.856 1.00 12.68 C ATOM 62 O GLN C 6 17.869 -3.944 -0.661 1.00 12.45 O ATOM 63 CB GLN C 6 19.692 -5.159 1.161 1.00 14.30 C ATOM 64 CG GLN C 6 20.617 -6.185 1.805 1.00 14.92 C ATOM 65 CD GLN C 6 20.560 -7.547 1.137 1.00 15.49 C ATOM 66 OE1 GLN C 6 19.389 -7.925 0.650 1.00 15.79 O flip ATOM 67 NE2 GLN C 6 21.558 -8.266 1.084 1.00 15.80 N flip ATOM 0 H GLN C 6 22.090 -4.734 -0.905 1.00 13.82 H new ATOM 0 HA GLN C 6 20.090 -5.676 -0.886 1.00 13.64 H new ATOM 0 HB2 GLN C 6 19.678 -4.260 1.777 1.00 14.30 H new ATOM 0 HB3 GLN C 6 18.676 -5.555 1.151 1.00 14.30 H new ATOM 0 HG2 GLN C 6 21.641 -5.813 1.770 1.00 14.92 H new ATOM 0 HG3 GLN C 6 20.353 -6.293 2.857 1.00 14.92 H new ATOM 0 HE21 GLN C 6 22.443 -7.939 1.471 1.00 15.80 H new ATOM 0 HE22 GLN C 6 21.499 -9.189 0.653 1.00 15.80 H new ATOM 76 N GLN C 7 19.565 -2.803 -1.596 1.00 12.28 N ATOM 77 CA GLN C 7 18.702 -1.778 -2.171 1.00 11.51 C ATOM 78 C GLN C 7 18.041 -2.284 -3.445 1.00 10.75 C ATOM 79 O GLN C 7 17.005 -1.774 -3.871 1.00 10.49 O ATOM 80 CB GLN C 7 19.490 -0.493 -2.448 1.00 11.80 C ATOM 81 CG GLN C 7 20.728 -0.700 -3.305 1.00 12.20 C ATOM 82 CD GLN C 7 21.342 0.607 -3.764 1.00 12.74 C ATOM 83 OE1 GLN C 7 22.196 1.182 -3.089 1.00 12.97 O ATOM 84 NE2 GLN C 7 20.913 1.082 -4.918 1.00 13.13 N ATOM 0 H GLN C 7 20.556 -2.689 -1.811 1.00 12.28 H new ATOM 0 HA GLN C 7 17.921 -1.549 -1.446 1.00 11.51 H new ATOM 0 HB2 GLN C 7 18.834 0.224 -2.942 1.00 11.80 H new ATOM 0 HB3 GLN C 7 19.788 -0.050 -1.498 1.00 11.80 H new ATOM 0 HG2 GLN C 7 21.468 -1.266 -2.738 1.00 12.20 H new ATOM 0 HG3 GLN C 7 20.466 -1.300 -4.176 1.00 12.20 H new ATOM 0 HE21 GLN C 7 20.204 0.574 -5.447 1.00 13.13 H new ATOM 0 HE22 GLN C 7 21.291 1.957 -5.281 1.00 13.13 H new ATOM 93 N ASN C 8 18.651 -3.295 -4.039 1.00 10.61 N ATOM 94 CA ASN C 8 18.105 -3.930 -5.231 1.00 10.12 C ATOM 95 C ASN C 8 17.314 -5.165 -4.834 1.00 9.04 C ATOM 96 O ASN C 8 16.740 -5.855 -5.674 1.00 8.88 O ATOM 97 CB ASN C 8 19.222 -4.316 -6.205 1.00 10.85 C ATOM 98 CG ASN C 8 20.019 -3.117 -6.680 1.00 11.31 C ATOM 99 OD1 ASN C 8 21.029 -2.753 -6.080 1.00 11.47 O ATOM 100 ND2 ASN C 8 19.565 -2.489 -7.754 1.00 11.74 N ATOM 0 H ASN C 8 19.530 -3.697 -3.714 1.00 10.61 H new ATOM 0 HA ASN C 8 17.446 -3.220 -5.732 1.00 10.12 H new ATOM 0 HB2 ASN C 8 19.893 -5.025 -5.720 1.00 10.85 H new ATOM 0 HB3 ASN C 8 18.789 -4.824 -7.066 1.00 10.85 H new ATOM 0 HD21 ASN C 8 20.057 -1.671 -8.113 1.00 11.74 H new ATOM 0 HD22 ASN C 8 18.723 -2.824 -8.223 1.00 11.74 H new ATOM 107 N LEU C 9 17.297 -5.429 -3.534 1.00 8.49 N ATOM 108 CA LEU C 9 16.573 -6.558 -2.977 1.00 7.55 C ATOM 109 C LEU C 9 15.671 -6.072 -1.854 1.00 6.52 C ATOM 110 O LEU C 9 15.620 -6.664 -0.775 1.00 6.53 O ATOM 111 CB LEU C 9 17.549 -7.614 -2.445 1.00 7.88 C ATOM 112 CG LEU C 9 18.474 -8.241 -3.489 1.00 8.24 C ATOM 113 CD1 LEU C 9 19.474 -9.164 -2.819 1.00 8.67 C ATOM 114 CD2 LEU C 9 17.670 -9.002 -4.533 1.00 8.72 C ATOM 0 H LEU C 9 17.785 -4.865 -2.838 1.00 8.49 H new ATOM 0 HA LEU C 9 15.968 -7.014 -3.761 1.00 7.55 H new ATOM 0 HB2 LEU C 9 18.163 -7.158 -1.668 1.00 7.88 H new ATOM 0 HB3 LEU C 9 16.974 -8.409 -1.971 1.00 7.88 H new ATOM 0 HG LEU C 9 19.017 -7.440 -3.991 1.00 8.24 H new ATOM 0 HD11 LEU C 9 20.126 -9.603 -3.574 1.00 8.67 H new ATOM 0 HD12 LEU C 9 20.074 -8.596 -2.108 1.00 8.67 H new ATOM 0 HD13 LEU C 9 18.942 -9.957 -2.293 1.00 8.67 H new ATOM 0 HD21 LEU C 9 18.348 -9.440 -5.266 1.00 8.72 H new ATOM 0 HD22 LEU C 9 17.100 -9.794 -4.047 1.00 8.72 H new ATOM 0 HD23 LEU C 9 16.986 -8.318 -5.035 1.00 8.72 H new ATOM 126 N ALA C 10 14.975 -4.977 -2.119 1.00 5.93 N ATOM 127 CA ALA C 10 14.114 -4.352 -1.129 1.00 5.15 C ATOM 128 C ALA C 10 12.896 -5.224 -0.844 1.00 4.09 C ATOM 129 O ALA C 10 12.353 -5.859 -1.748 1.00 3.79 O ATOM 130 CB ALA C 10 13.689 -2.973 -1.610 1.00 5.31 C ATOM 0 H ALA C 10 14.991 -4.500 -3.020 1.00 5.93 H new ATOM 0 HA ALA C 10 14.671 -4.243 -0.199 1.00 5.15 H new ATOM 0 HB1 ALA C 10 13.044 -2.510 -0.863 1.00 5.31 H new ATOM 0 HB2 ALA C 10 14.572 -2.352 -1.761 1.00 5.31 H new ATOM 0 HB3 ALA C 10 13.146 -3.067 -2.550 1.00 5.31 H new ATOM 136 N PRO C 11 12.458 -5.271 0.425 1.00 4.05 N ATOM 137 CA PRO C 11 11.317 -6.095 0.856 1.00 3.68 C ATOM 138 C PRO C 11 9.963 -5.569 0.369 1.00 2.90 C ATOM 139 O PRO C 11 8.929 -5.843 0.980 1.00 3.43 O ATOM 140 CB PRO C 11 11.393 -6.024 2.382 1.00 4.66 C ATOM 141 CG PRO C 11 12.067 -4.728 2.665 1.00 5.25 C ATOM 142 CD PRO C 11 13.056 -4.527 1.552 1.00 5.02 C ATOM 0 HA PRO C 11 11.380 -7.103 0.445 1.00 3.68 H new ATOM 0 HB2 PRO C 11 10.400 -6.061 2.830 1.00 4.66 H new ATOM 0 HB3 PRO C 11 11.958 -6.862 2.790 1.00 4.66 H new ATOM 0 HG2 PRO C 11 11.346 -3.912 2.699 1.00 5.25 H new ATOM 0 HG3 PRO C 11 12.568 -4.751 3.633 1.00 5.25 H new ATOM 0 HD2 PRO C 11 13.184 -3.471 1.314 1.00 5.02 H new ATOM 0 HD3 PRO C 11 14.040 -4.916 1.814 1.00 5.02 H new ATOM 150 N GLY C 12 9.972 -4.825 -0.730 1.00 2.28 N ATOM 151 CA GLY C 12 8.747 -4.256 -1.253 1.00 2.25 C ATOM 152 C GLY C 12 8.212 -3.153 -0.367 1.00 1.93 C ATOM 153 O GLY C 12 7.016 -2.857 -0.382 1.00 2.19 O ATOM 0 H GLY C 12 10.809 -4.606 -1.269 1.00 2.28 H new ATOM 0 HA2 GLY C 12 8.928 -3.862 -2.253 1.00 2.25 H new ATOM 0 HA3 GLY C 12 7.996 -5.040 -1.350 1.00 2.25 H new ATOM 157 N ALA C 13 9.101 -2.547 0.408 1.00 1.67 N ATOM 158 CA ALA C 13 8.719 -1.503 1.342 1.00 1.63 C ATOM 159 C ALA C 13 9.093 -0.134 0.793 1.00 1.27 C ATOM 160 O ALA C 13 10.045 0.498 1.257 1.00 1.33 O ATOM 161 CB ALA C 13 9.376 -1.738 2.695 1.00 2.07 C ATOM 0 H ALA C 13 10.098 -2.764 0.406 1.00 1.67 H new ATOM 0 HA ALA C 13 7.638 -1.533 1.475 1.00 1.63 H new ATOM 0 HB1 ALA C 13 9.081 -0.948 3.385 1.00 2.07 H new ATOM 0 HB2 ALA C 13 9.059 -2.703 3.091 1.00 2.07 H new ATOM 0 HB3 ALA C 13 10.460 -1.732 2.579 1.00 2.07 H new ATOM 167 N ARG C 14 8.330 0.325 -0.190 1.00 1.06 N ATOM 168 CA ARG C 14 8.602 1.600 -0.834 1.00 0.77 C ATOM 169 C ARG C 14 7.345 2.146 -1.504 1.00 0.65 C ATOM 170 O ARG C 14 6.676 1.442 -2.260 1.00 0.73 O ATOM 171 CB ARG C 14 9.729 1.440 -1.859 1.00 0.75 C ATOM 172 CG ARG C 14 10.117 2.731 -2.561 1.00 1.01 C ATOM 173 CD ARG C 14 11.352 2.544 -3.425 1.00 1.12 C ATOM 174 NE ARG C 14 11.154 1.532 -4.460 1.00 1.74 N ATOM 175 CZ ARG C 14 12.149 0.926 -5.108 1.00 2.20 C ATOM 176 NH1 ARG C 14 13.411 1.250 -4.844 1.00 2.19 N ATOM 177 NH2 ARG C 14 11.882 0.008 -6.029 1.00 3.18 N ATOM 0 H ARG C 14 7.517 -0.169 -0.558 1.00 1.06 H new ATOM 0 HA ARG C 14 8.917 2.313 -0.072 1.00 0.77 H new ATOM 0 HB2 ARG C 14 10.607 1.034 -1.357 1.00 0.75 H new ATOM 0 HB3 ARG C 14 9.423 0.709 -2.608 1.00 0.75 H new ATOM 0 HG2 ARG C 14 9.287 3.074 -3.179 1.00 1.01 H new ATOM 0 HG3 ARG C 14 10.304 3.508 -1.820 1.00 1.01 H new ATOM 0 HD2 ARG C 14 11.613 3.493 -3.893 1.00 1.12 H new ATOM 0 HD3 ARG C 14 12.194 2.257 -2.795 1.00 1.12 H new ATOM 0 HE ARG C 14 10.197 1.274 -4.701 1.00 1.74 H new ATOM 0 HH11 ARG C 14 13.619 1.963 -4.145 1.00 2.19 H new ATOM 0 HH12 ARG C 14 14.171 0.786 -5.341 1.00 2.19 H new ATOM 0 HH21 ARG C 14 10.914 -0.235 -6.242 1.00 3.18 H new ATOM 0 HH22 ARG C 14 12.644 -0.455 -6.524 1.00 3.18 H new ATOM 191 N CYS C 15 7.028 3.399 -1.207 1.00 0.53 N ATOM 192 CA CYS C 15 5.877 4.069 -1.798 1.00 0.46 C ATOM 193 C CYS C 15 6.128 4.324 -3.277 1.00 0.42 C ATOM 194 O CYS C 15 6.983 5.133 -3.632 1.00 0.40 O ATOM 195 CB CYS C 15 5.616 5.388 -1.065 1.00 0.46 C ATOM 196 SG CYS C 15 4.371 6.461 -1.827 1.00 0.48 S ATOM 0 H CYS C 15 7.557 3.977 -0.554 1.00 0.53 H new ATOM 0 HA CYS C 15 4.998 3.432 -1.700 1.00 0.46 H new ATOM 0 HB2 CYS C 15 5.303 5.163 -0.045 1.00 0.46 H new ATOM 0 HB3 CYS C 15 6.554 5.939 -0.996 1.00 0.46 H new ATOM 201 N GLY C 16 5.379 3.628 -4.127 1.00 0.56 N ATOM 202 CA GLY C 16 5.562 3.734 -5.563 1.00 0.65 C ATOM 203 C GLY C 16 5.366 5.141 -6.085 1.00 0.54 C ATOM 204 O GLY C 16 6.012 5.547 -7.051 1.00 0.61 O ATOM 0 H GLY C 16 4.640 2.985 -3.842 1.00 0.56 H new ATOM 0 HA2 GLY C 16 6.565 3.394 -5.821 1.00 0.65 H new ATOM 0 HA3 GLY C 16 4.860 3.067 -6.063 1.00 0.65 H new ATOM 208 N VAL C 17 4.484 5.891 -5.438 1.00 0.52 N ATOM 209 CA VAL C 17 4.204 7.262 -5.841 1.00 0.65 C ATOM 210 C VAL C 17 5.418 8.161 -5.600 1.00 0.66 C ATOM 211 O VAL C 17 5.724 9.039 -6.407 1.00 0.86 O ATOM 212 CB VAL C 17 2.981 7.829 -5.083 1.00 0.78 C ATOM 213 CG1 VAL C 17 2.700 9.265 -5.498 1.00 1.04 C ATOM 214 CG2 VAL C 17 1.755 6.964 -5.323 1.00 0.94 C ATOM 0 H VAL C 17 3.949 5.572 -4.630 1.00 0.52 H new ATOM 0 HA VAL C 17 3.979 7.247 -6.907 1.00 0.65 H new ATOM 0 HB VAL C 17 3.213 7.819 -4.018 1.00 0.78 H new ATOM 0 HG11 VAL C 17 1.835 9.639 -4.950 1.00 1.04 H new ATOM 0 HG12 VAL C 17 3.568 9.885 -5.274 1.00 1.04 H new ATOM 0 HG13 VAL C 17 2.495 9.301 -6.568 1.00 1.04 H new ATOM 0 HG21 VAL C 17 0.905 7.379 -4.781 1.00 0.94 H new ATOM 0 HG22 VAL C 17 1.529 6.940 -6.389 1.00 0.94 H new ATOM 0 HG23 VAL C 17 1.950 5.951 -4.971 1.00 0.94 H new ATOM 224 N CYS C 18 6.126 7.917 -4.504 1.00 0.55 N ATOM 225 CA CYS C 18 7.251 8.763 -4.124 1.00 0.70 C ATOM 226 C CYS C 18 8.584 8.203 -4.608 1.00 0.68 C ATOM 227 O CYS C 18 9.449 8.946 -5.064 1.00 0.84 O ATOM 228 CB CYS C 18 7.294 8.946 -2.607 1.00 0.82 C ATOM 229 SG CYS C 18 5.915 9.902 -1.946 1.00 0.82 S ATOM 0 H CYS C 18 5.942 7.144 -3.865 1.00 0.55 H new ATOM 0 HA CYS C 18 7.099 9.728 -4.607 1.00 0.70 H new ATOM 0 HB2 CYS C 18 7.303 7.965 -2.133 1.00 0.82 H new ATOM 0 HB3 CYS C 18 8.228 9.439 -2.337 1.00 0.82 H new ATOM 234 N GLY C 19 8.740 6.891 -4.519 1.00 0.60 N ATOM 235 CA GLY C 19 10.011 6.274 -4.835 1.00 0.67 C ATOM 236 C GLY C 19 10.881 6.136 -3.602 1.00 0.68 C ATOM 237 O GLY C 19 12.041 5.736 -3.688 1.00 0.77 O ATOM 0 H GLY C 19 8.008 6.241 -4.233 1.00 0.60 H new ATOM 0 HA2 GLY C 19 9.841 5.291 -5.274 1.00 0.67 H new ATOM 0 HA3 GLY C 19 10.531 6.871 -5.584 1.00 0.67 H new ATOM 241 N ASP C 20 10.309 6.464 -2.449 1.00 0.70 N ATOM 242 CA ASP C 20 11.032 6.402 -1.183 1.00 0.70 C ATOM 243 C ASP C 20 10.351 5.434 -0.230 1.00 0.52 C ATOM 244 O ASP C 20 9.128 5.262 -0.270 1.00 0.44 O ATOM 245 CB ASP C 20 11.118 7.787 -0.536 1.00 0.80 C ATOM 246 CG ASP C 20 11.944 8.763 -1.349 1.00 1.30 C ATOM 247 OD1 ASP C 20 13.176 8.830 -1.142 1.00 1.40 O ATOM 248 OD2 ASP C 20 11.367 9.469 -2.197 1.00 2.10 O ATOM 0 H ASP C 20 9.342 6.777 -2.364 1.00 0.70 H new ATOM 0 HA ASP C 20 12.042 6.049 -1.390 1.00 0.70 H new ATOM 0 HB2 ASP C 20 10.112 8.187 -0.409 1.00 0.80 H new ATOM 0 HB3 ASP C 20 11.552 7.692 0.460 1.00 0.80 H new ATOM 253 N GLY C 21 11.140 4.802 0.624 1.00 0.55 N ATOM 254 CA GLY C 21 10.602 3.821 1.545 1.00 0.51 C ATOM 255 C GLY C 21 10.563 4.314 2.976 1.00 0.45 C ATOM 256 O GLY C 21 10.342 3.534 3.901 1.00 0.51 O ATOM 0 H GLY C 21 12.146 4.951 0.697 1.00 0.55 H new ATOM 0 HA2 GLY C 21 9.594 3.551 1.232 1.00 0.51 H new ATOM 0 HA3 GLY C 21 11.205 2.914 1.495 1.00 0.51 H new ATOM 260 N THR C 22 10.770 5.606 3.166 1.00 0.44 N ATOM 261 CA THR C 22 10.754 6.186 4.498 1.00 0.46 C ATOM 262 C THR C 22 9.322 6.424 4.977 1.00 0.39 C ATOM 263 O THR C 22 8.512 7.032 4.268 1.00 0.41 O ATOM 264 CB THR C 22 11.547 7.506 4.536 1.00 0.60 C ATOM 265 OG1 THR C 22 12.887 7.268 4.088 1.00 1.06 O ATOM 266 CG2 THR C 22 11.573 8.091 5.941 1.00 0.90 C ATOM 0 H THR C 22 10.951 6.273 2.416 1.00 0.44 H new ATOM 0 HA THR C 22 11.231 5.473 5.170 1.00 0.46 H new ATOM 0 HB THR C 22 11.056 8.223 3.878 1.00 0.60 H new ATOM 0 HG1 THR C 22 13.393 8.107 4.110 1.00 1.06 H new ATOM 0 HG21 THR C 22 12.140 9.022 5.937 1.00 0.90 H new ATOM 0 HG22 THR C 22 10.553 8.288 6.272 1.00 0.90 H new ATOM 0 HG23 THR C 22 12.045 7.382 6.622 1.00 0.90 H new ATOM 274 N ASP C 23 9.026 5.918 6.173 1.00 0.41 N ATOM 275 CA ASP C 23 7.720 6.086 6.810 1.00 0.45 C ATOM 276 C ASP C 23 6.604 5.508 5.941 1.00 0.38 C ATOM 277 O ASP C 23 5.603 6.168 5.654 1.00 0.42 O ATOM 278 CB ASP C 23 7.459 7.564 7.128 1.00 0.59 C ATOM 279 CG ASP C 23 6.254 7.759 8.026 1.00 1.39 C ATOM 280 OD1 ASP C 23 6.115 7.012 9.014 1.00 1.75 O ATOM 281 OD2 ASP C 23 5.436 8.663 7.751 1.00 2.23 O ATOM 0 H ASP C 23 9.688 5.378 6.730 1.00 0.41 H new ATOM 0 HA ASP C 23 7.729 5.532 7.749 1.00 0.45 H new ATOM 0 HB2 ASP C 23 8.340 7.990 7.609 1.00 0.59 H new ATOM 0 HB3 ASP C 23 7.308 8.111 6.198 1.00 0.59 H new ATOM 286 N VAL C 24 6.791 4.265 5.520 1.00 0.33 N ATOM 287 CA VAL C 24 5.799 3.578 4.708 1.00 0.31 C ATOM 288 C VAL C 24 4.805 2.824 5.575 1.00 0.32 C ATOM 289 O VAL C 24 5.151 2.303 6.638 1.00 0.39 O ATOM 290 CB VAL C 24 6.438 2.584 3.711 1.00 0.36 C ATOM 291 CG1 VAL C 24 7.121 3.323 2.574 1.00 1.14 C ATOM 292 CG2 VAL C 24 7.425 1.663 4.417 1.00 1.16 C ATOM 0 H VAL C 24 7.622 3.712 5.728 1.00 0.33 H new ATOM 0 HA VAL C 24 5.285 4.356 4.143 1.00 0.31 H new ATOM 0 HB VAL C 24 5.640 1.972 3.292 1.00 0.36 H new ATOM 0 HG11 VAL C 24 7.563 2.603 1.886 1.00 1.14 H new ATOM 0 HG12 VAL C 24 6.388 3.930 2.043 1.00 1.14 H new ATOM 0 HG13 VAL C 24 7.903 3.967 2.976 1.00 1.14 H new ATOM 0 HG21 VAL C 24 7.861 0.974 3.694 1.00 1.16 H new ATOM 0 HG22 VAL C 24 8.216 2.258 4.873 1.00 1.16 H new ATOM 0 HG23 VAL C 24 6.905 1.097 5.190 1.00 1.16 H new ATOM 302 N LEU C 25 3.570 2.786 5.113 1.00 0.29 N ATOM 303 CA LEU C 25 2.525 2.022 5.761 1.00 0.30 C ATOM 304 C LEU C 25 2.314 0.722 5.003 1.00 0.30 C ATOM 305 O LEU C 25 2.435 0.688 3.779 1.00 0.34 O ATOM 306 CB LEU C 25 1.228 2.832 5.797 1.00 0.31 C ATOM 307 CG LEU C 25 1.308 4.142 6.584 1.00 0.37 C ATOM 308 CD1 LEU C 25 0.060 4.972 6.355 1.00 0.39 C ATOM 309 CD2 LEU C 25 1.491 3.863 8.068 1.00 0.48 C ATOM 0 H LEU C 25 3.264 3.285 4.277 1.00 0.29 H new ATOM 0 HA LEU C 25 2.819 1.798 6.786 1.00 0.30 H new ATOM 0 HB2 LEU C 25 0.929 3.058 4.773 1.00 0.31 H new ATOM 0 HB3 LEU C 25 0.442 2.213 6.229 1.00 0.31 H new ATOM 0 HG LEU C 25 2.171 4.705 6.229 1.00 0.37 H new ATOM 0 HD11 LEU C 25 0.132 5.901 6.921 1.00 0.39 H new ATOM 0 HD12 LEU C 25 -0.035 5.201 5.294 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -0.815 4.412 6.685 1.00 0.39 H new ATOM 0 HD21 LEU C 25 1.546 4.806 8.612 1.00 0.48 H new ATOM 0 HD22 LEU C 25 0.646 3.281 8.436 1.00 0.48 H new ATOM 0 HD23 LEU C 25 2.413 3.302 8.222 1.00 0.48 H new ATOM 321 N ARG C 26 2.023 -0.345 5.725 1.00 0.31 N ATOM 322 CA ARG C 26 1.831 -1.648 5.106 1.00 0.33 C ATOM 323 C ARG C 26 0.380 -2.074 5.207 1.00 0.29 C ATOM 324 O ARG C 26 -0.255 -1.898 6.248 1.00 0.35 O ATOM 325 CB ARG C 26 2.723 -2.709 5.760 1.00 0.42 C ATOM 326 CG ARG C 26 4.146 -2.755 5.217 1.00 0.98 C ATOM 327 CD ARG C 26 4.935 -1.500 5.557 1.00 0.95 C ATOM 328 NE ARG C 26 5.059 -1.301 7.000 1.00 1.64 N ATOM 329 CZ ARG C 26 6.215 -1.094 7.629 1.00 2.21 C ATOM 330 NH1 ARG C 26 7.360 -1.138 6.959 1.00 2.24 N ATOM 331 NH2 ARG C 26 6.224 -0.865 8.934 1.00 3.18 N ATOM 0 H ARG C 26 1.914 -0.337 6.739 1.00 0.31 H new ATOM 0 HA ARG C 26 2.109 -1.559 4.056 1.00 0.33 H new ATOM 0 HB2 ARG C 26 2.762 -2.522 6.833 1.00 0.42 H new ATOM 0 HB3 ARG C 26 2.263 -3.688 5.623 1.00 0.42 H new ATOM 0 HG2 ARG C 26 4.660 -3.626 5.624 1.00 0.98 H new ATOM 0 HG3 ARG C 26 4.116 -2.880 4.135 1.00 0.98 H new ATOM 0 HD2 ARG C 26 5.929 -1.566 5.114 1.00 0.95 H new ATOM 0 HD3 ARG C 26 4.445 -0.633 5.113 1.00 0.95 H new ATOM 0 HE ARG C 26 4.207 -1.322 7.560 1.00 1.64 H new ATOM 0 HH11 ARG C 26 7.358 -1.331 5.957 1.00 2.24 H new ATOM 0 HH12 ARG C 26 8.242 -0.979 7.446 1.00 2.24 H new ATOM 0 HH21 ARG C 26 5.347 -0.848 9.455 1.00 3.18 H new ATOM 0 HH22 ARG C 26 7.108 -0.706 9.418 1.00 3.18 H new ATOM 345 N CYS C 27 -0.145 -2.622 4.120 1.00 0.29 N ATOM 346 CA CYS C 27 -1.496 -3.145 4.123 1.00 0.24 C ATOM 347 C CYS C 27 -1.567 -4.324 5.087 1.00 0.24 C ATOM 348 O CYS C 27 -0.672 -5.166 5.118 1.00 0.30 O ATOM 349 CB CYS C 27 -1.923 -3.570 2.710 1.00 0.29 C ATOM 350 SG CYS C 27 -3.719 -3.630 2.492 1.00 0.37 S ATOM 0 H CYS C 27 0.345 -2.714 3.230 1.00 0.29 H new ATOM 0 HA CYS C 27 -2.184 -2.366 4.451 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -1.499 -2.875 1.985 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -1.504 -4.552 2.492 1.00 0.29 H new ATOM 355 N THR C 28 -2.604 -4.361 5.899 1.00 0.25 N ATOM 356 CA THR C 28 -2.759 -5.426 6.872 1.00 0.31 C ATOM 357 C THR C 28 -3.477 -6.621 6.259 1.00 0.33 C ATOM 358 O THR C 28 -3.395 -7.739 6.762 1.00 0.44 O ATOM 359 CB THR C 28 -3.533 -4.936 8.109 1.00 0.39 C ATOM 360 OG1 THR C 28 -4.776 -4.349 7.704 1.00 0.75 O ATOM 361 CG2 THR C 28 -2.718 -3.914 8.888 1.00 0.72 C ATOM 0 H THR C 28 -3.352 -3.667 5.905 1.00 0.25 H new ATOM 0 HA THR C 28 -1.761 -5.734 7.182 1.00 0.31 H new ATOM 0 HB THR C 28 -3.725 -5.793 8.754 1.00 0.39 H new ATOM 0 HG1 THR C 28 -5.317 -5.019 7.236 1.00 0.75 H new ATOM 0 HG21 THR C 28 -3.286 -3.582 9.757 1.00 0.72 H new ATOM 0 HG22 THR C 28 -1.783 -4.368 9.216 1.00 0.72 H new ATOM 0 HG23 THR C 28 -2.501 -3.058 8.249 1.00 0.72 H new ATOM 369 N HIS C 29 -4.167 -6.379 5.151 1.00 0.31 N ATOM 370 CA HIS C 29 -4.950 -7.423 4.500 1.00 0.36 C ATOM 371 C HIS C 29 -4.179 -8.057 3.346 1.00 0.34 C ATOM 372 O HIS C 29 -4.522 -9.146 2.884 1.00 0.40 O ATOM 373 CB HIS C 29 -6.283 -6.861 4.000 1.00 0.41 C ATOM 374 CG HIS C 29 -7.189 -6.400 5.099 1.00 0.68 C ATOM 375 ND1 HIS C 29 -7.193 -5.255 5.822 1.00 0.91 N flip ATOM 376 CD2 HIS C 29 -8.245 -7.148 5.568 1.00 1.16 C flip ATOM 377 CE1 HIS C 29 -8.239 -5.334 6.703 1.00 1.23 C flip ATOM 378 NE2 HIS C 29 -8.859 -6.484 6.530 1.00 1.43 N flip ATOM 0 H HIS C 29 -4.201 -5.472 4.685 1.00 0.31 H new ATOM 0 HA HIS C 29 -5.149 -8.199 5.240 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -6.086 -6.026 3.328 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.794 -7.626 3.416 1.00 0.41 H new ATOM 0 HD2 HIS C 29 -8.527 -8.125 5.206 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -8.511 -4.576 7.423 1.00 1.23 H new ATOM 0 HE2 HIS C 29 -9.675 -6.806 7.051 1.00 1.43 H new ATOM 387 N CYS C 30 -3.149 -7.370 2.875 1.00 0.29 N ATOM 388 CA CYS C 30 -2.296 -7.904 1.825 1.00 0.33 C ATOM 389 C CYS C 30 -0.893 -7.318 1.968 1.00 0.31 C ATOM 390 O CYS C 30 -0.585 -6.685 2.971 1.00 0.31 O ATOM 391 CB CYS C 30 -2.873 -7.587 0.440 1.00 0.42 C ATOM 392 SG CYS C 30 -2.515 -5.922 -0.150 1.00 0.79 S ATOM 0 H CYS C 30 -2.884 -6.441 3.204 1.00 0.29 H new ATOM 0 HA CYS C 30 -2.246 -8.988 1.924 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -2.479 -8.307 -0.278 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -3.954 -7.725 0.469 1.00 0.42 H new ATOM 397 N ALA C 31 -0.059 -7.516 0.965 1.00 0.34 N ATOM 398 CA ALA C 31 1.308 -7.029 1.000 1.00 0.37 C ATOM 399 C ALA C 31 1.460 -5.798 0.121 1.00 0.36 C ATOM 400 O ALA C 31 1.319 -5.877 -1.103 1.00 0.42 O ATOM 401 CB ALA C 31 2.272 -8.117 0.557 1.00 0.47 C ATOM 0 H ALA C 31 -0.306 -8.014 0.110 1.00 0.34 H new ATOM 0 HA ALA C 31 1.546 -6.751 2.027 1.00 0.37 H new ATOM 0 HB1 ALA C 31 3.292 -7.734 0.589 1.00 0.47 H new ATOM 0 HB2 ALA C 31 2.185 -8.974 1.224 1.00 0.47 H new ATOM 0 HB3 ALA C 31 2.032 -8.424 -0.461 1.00 0.47 H new ATOM 407 N ALA C 32 1.757 -4.670 0.748 1.00 0.32 N ATOM 408 CA ALA C 32 1.931 -3.408 0.043 1.00 0.35 C ATOM 409 C ALA C 32 2.452 -2.348 0.999 1.00 0.33 C ATOM 410 O ALA C 32 1.984 -2.251 2.133 1.00 0.40 O ATOM 411 CB ALA C 32 0.619 -2.948 -0.582 1.00 0.37 C ATOM 0 H ALA C 32 1.884 -4.603 1.758 1.00 0.32 H new ATOM 0 HA ALA C 32 2.656 -3.559 -0.757 1.00 0.35 H new ATOM 0 HB1 ALA C 32 0.776 -2.003 -1.103 1.00 0.37 H new ATOM 0 HB2 ALA C 32 0.270 -3.699 -1.290 1.00 0.37 H new ATOM 0 HB3 ALA C 32 -0.128 -2.812 0.200 1.00 0.37 H new ATOM 417 N ALA C 33 3.421 -1.570 0.544 1.00 0.38 N ATOM 418 CA ALA C 33 3.977 -0.490 1.342 1.00 0.38 C ATOM 419 C ALA C 33 3.825 0.829 0.608 1.00 0.37 C ATOM 420 O ALA C 33 4.293 0.979 -0.520 1.00 0.42 O ATOM 421 CB ALA C 33 5.436 -0.752 1.659 1.00 0.45 C ATOM 0 H ALA C 33 3.841 -1.668 -0.380 1.00 0.38 H new ATOM 0 HA ALA C 33 3.429 -0.437 2.283 1.00 0.38 H new ATOM 0 HB1 ALA C 33 5.832 0.069 2.257 1.00 0.45 H new ATOM 0 HB2 ALA C 33 5.525 -1.684 2.218 1.00 0.45 H new ATOM 0 HB3 ALA C 33 6.002 -0.830 0.731 1.00 0.45 H new ATOM 427 N PHE C 34 3.165 1.775 1.248 1.00 0.34 N ATOM 428 CA PHE C 34 2.883 3.057 0.629 1.00 0.36 C ATOM 429 C PHE C 34 2.573 4.097 1.690 1.00 0.32 C ATOM 430 O PHE C 34 2.407 3.770 2.862 1.00 0.36 O ATOM 431 CB PHE C 34 1.693 2.927 -0.329 1.00 0.45 C ATOM 432 CG PHE C 34 0.432 2.418 0.323 1.00 0.47 C ATOM 433 CD1 PHE C 34 0.190 1.057 0.426 1.00 0.53 C ATOM 434 CD2 PHE C 34 -0.510 3.301 0.828 1.00 0.50 C ATOM 435 CE1 PHE C 34 -0.964 0.587 1.021 1.00 0.60 C ATOM 436 CE2 PHE C 34 -1.667 2.837 1.424 1.00 0.56 C ATOM 437 CZ PHE C 34 -1.893 1.478 1.520 1.00 0.61 C ATOM 0 H PHE C 34 2.813 1.680 2.200 1.00 0.34 H new ATOM 0 HA PHE C 34 3.763 3.374 0.069 1.00 0.36 H new ATOM 0 HB2 PHE C 34 1.491 3.901 -0.775 1.00 0.45 H new ATOM 0 HB3 PHE C 34 1.966 2.254 -1.142 1.00 0.45 H new ATOM 0 HD1 PHE C 34 0.913 0.356 0.036 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -0.337 4.365 0.755 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -1.140 -0.476 1.096 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.393 3.535 1.814 1.00 0.56 H new ATOM 0 HZ PHE C 34 -2.796 1.112 1.985 1.00 0.61 H new ATOM 447 N HIS C 35 2.510 5.348 1.278 1.00 0.32 N ATOM 448 CA HIS C 35 2.048 6.405 2.158 1.00 0.32 C ATOM 449 C HIS C 35 0.569 6.631 1.885 1.00 0.33 C ATOM 450 O HIS C 35 0.152 6.749 0.729 1.00 0.36 O ATOM 451 CB HIS C 35 2.822 7.710 1.926 1.00 0.33 C ATOM 452 CG HIS C 35 4.317 7.577 1.956 1.00 0.32 C ATOM 453 ND1 HIS C 35 5.101 8.267 1.070 1.00 0.42 N ATOM 454 CD2 HIS C 35 5.113 6.838 2.764 1.00 0.42 C ATOM 455 CE1 HIS C 35 6.349 7.941 1.347 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.411 7.072 2.372 1.00 0.42 N ATOM 0 H HIS C 35 2.772 5.658 0.342 1.00 0.32 H new ATOM 0 HA HIS C 35 2.213 6.106 3.193 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.529 8.122 0.960 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.522 8.432 2.685 1.00 0.33 H new ATOM 0 HD2 HIS C 35 4.791 6.188 3.564 1.00 0.42 H new ATOM 0 HE1 HIS C 35 7.210 8.323 0.819 1.00 0.42 H new ATOM 0 HE2 HIS C 35 7.254 6.666 2.778 1.00 0.42 H new ATOM 464 N TRP C 36 -0.215 6.659 2.954 1.00 0.33 N ATOM 465 CA TRP C 36 -1.665 6.809 2.867 1.00 0.34 C ATOM 466 C TRP C 36 -2.057 8.071 2.100 1.00 0.28 C ATOM 467 O TRP C 36 -3.018 8.068 1.334 1.00 0.37 O ATOM 468 CB TRP C 36 -2.266 6.841 4.276 1.00 0.47 C ATOM 469 CG TRP C 36 -3.747 7.068 4.303 1.00 0.47 C ATOM 470 CD1 TRP C 36 -4.388 8.250 4.537 1.00 0.50 C ATOM 471 CD2 TRP C 36 -4.771 6.091 4.088 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.744 8.070 4.481 1.00 0.54 N ATOM 473 CE2 TRP C 36 -6.007 6.751 4.205 1.00 0.54 C ATOM 474 CE3 TRP C 36 -4.761 4.721 3.803 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -7.222 6.091 4.050 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -5.969 4.065 3.651 1.00 0.66 C ATOM 477 CH2 TRP C 36 -7.184 4.751 3.775 1.00 0.68 C ATOM 0 H TRP C 36 0.135 6.578 3.909 1.00 0.33 H new ATOM 0 HA TRP C 36 -2.060 5.954 2.319 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -2.044 5.898 4.776 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.778 7.628 4.850 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -3.897 9.191 4.737 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -6.445 8.798 4.621 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -3.828 4.186 3.704 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -8.161 6.617 4.143 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -5.976 3.007 3.433 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -8.111 4.211 3.651 1.00 0.68 H new ATOM 488 N ARG C 37 -1.292 9.136 2.292 1.00 0.35 N ATOM 489 CA ARG C 37 -1.584 10.419 1.660 1.00 0.44 C ATOM 490 C ARG C 37 -1.290 10.388 0.163 1.00 0.41 C ATOM 491 O ARG C 37 -1.729 11.261 -0.585 1.00 0.51 O ATOM 492 CB ARG C 37 -0.773 11.524 2.331 1.00 0.61 C ATOM 493 CG ARG C 37 -1.126 11.709 3.792 1.00 0.70 C ATOM 494 CD ARG C 37 -0.188 12.678 4.483 1.00 1.05 C ATOM 495 NE ARG C 37 -0.520 12.828 5.897 1.00 1.72 N ATOM 496 CZ ARG C 37 0.346 13.222 6.828 1.00 2.32 C ATOM 497 NH1 ARG C 37 1.604 13.486 6.498 1.00 2.37 N ATOM 498 NH2 ARG C 37 -0.043 13.335 8.090 1.00 3.33 N ATOM 0 H ARG C 37 -0.460 9.139 2.883 1.00 0.35 H new ATOM 0 HA ARG C 37 -2.648 10.621 1.785 1.00 0.44 H new ATOM 0 HB2 ARG C 37 0.289 11.292 2.245 1.00 0.61 H new ATOM 0 HB3 ARG C 37 -0.938 12.462 1.801 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -2.150 12.074 3.874 1.00 0.70 H new ATOM 0 HG3 ARG C 37 -1.089 10.745 4.299 1.00 0.70 H new ATOM 0 HD2 ARG C 37 0.839 12.325 4.385 1.00 1.05 H new ATOM 0 HD3 ARG C 37 -0.240 13.649 3.991 1.00 1.05 H new ATOM 0 HE ARG C 37 -1.474 12.618 6.189 1.00 1.72 H new ATOM 0 HH11 ARG C 37 1.909 13.387 5.530 1.00 2.37 H new ATOM 0 HH12 ARG C 37 2.266 13.788 7.213 1.00 2.37 H new ATOM 0 HH21 ARG C 37 -1.006 13.120 8.348 1.00 3.33 H new ATOM 0 HH22 ARG C 37 0.621 13.637 8.803 1.00 3.33 H new ATOM 512 N CYS C 38 -0.552 9.376 -0.267 1.00 0.37 N ATOM 513 CA CYS C 38 -0.180 9.241 -1.665 1.00 0.36 C ATOM 514 C CYS C 38 -1.213 8.413 -2.419 1.00 0.36 C ATOM 515 O CYS C 38 -1.333 8.510 -3.639 1.00 0.42 O ATOM 516 CB CYS C 38 1.212 8.621 -1.757 1.00 0.34 C ATOM 517 SG CYS C 38 2.411 9.511 -0.746 1.00 0.54 S ATOM 0 H CYS C 38 -0.198 8.634 0.336 1.00 0.37 H new ATOM 0 HA CYS C 38 -0.154 10.225 -2.133 1.00 0.36 H new ATOM 0 HB2 CYS C 38 1.168 7.580 -1.436 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.542 8.621 -2.796 1.00 0.34 H new ATOM 522 N HIS C 39 -1.959 7.599 -1.682 1.00 0.35 N ATOM 523 CA HIS C 39 -3.047 6.824 -2.266 1.00 0.39 C ATOM 524 C HIS C 39 -4.367 7.566 -2.121 1.00 0.46 C ATOM 525 O HIS C 39 -5.188 7.581 -3.036 1.00 0.61 O ATOM 526 CB HIS C 39 -3.154 5.447 -1.609 1.00 0.43 C ATOM 527 CG HIS C 39 -2.308 4.398 -2.258 1.00 0.44 C ATOM 528 ND1 HIS C 39 -2.818 3.204 -2.714 1.00 0.55 N ATOM 529 CD2 HIS C 39 -0.981 4.357 -2.513 1.00 0.53 C ATOM 530 CE1 HIS C 39 -1.843 2.471 -3.216 1.00 0.59 C ATOM 531 NE2 HIS C 39 -0.714 3.149 -3.109 1.00 0.56 N ATOM 0 H HIS C 39 -1.831 7.458 -0.680 1.00 0.35 H new ATOM 0 HA HIS C 39 -2.828 6.688 -3.325 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -2.869 5.532 -0.561 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -4.195 5.125 -1.631 1.00 0.43 H new ATOM 0 HD2 HIS C 39 -0.263 5.132 -2.289 1.00 0.53 H new ATOM 0 HE1 HIS C 39 -1.949 1.484 -3.642 1.00 0.59 H new ATOM 0 HE2 HIS C 39 0.204 2.828 -3.418 1.00 0.56 H new ATOM 540 N PHE C 40 -4.566 8.177 -0.965 1.00 0.41 N ATOM 541 CA PHE C 40 -5.785 8.919 -0.687 1.00 0.49 C ATOM 542 C PHE C 40 -5.454 10.377 -0.370 1.00 0.54 C ATOM 543 O PHE C 40 -5.431 10.781 0.794 1.00 0.72 O ATOM 544 CB PHE C 40 -6.537 8.275 0.481 1.00 0.51 C ATOM 545 CG PHE C 40 -7.038 6.886 0.188 1.00 0.56 C ATOM 546 CD1 PHE C 40 -6.224 5.782 0.388 1.00 0.55 C ATOM 547 CD2 PHE C 40 -8.325 6.686 -0.286 1.00 0.71 C ATOM 548 CE1 PHE C 40 -6.683 4.507 0.120 1.00 0.66 C ATOM 549 CE2 PHE C 40 -8.789 5.413 -0.556 1.00 0.80 C ATOM 550 CZ PHE C 40 -7.967 4.323 -0.353 1.00 0.77 C ATOM 0 H PHE C 40 -3.893 8.173 -0.198 1.00 0.41 H new ATOM 0 HA PHE C 40 -6.424 8.893 -1.570 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.879 8.238 1.349 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.383 8.908 0.749 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -5.219 5.920 0.758 1.00 0.55 H new ATOM 0 HD2 PHE C 40 -8.973 7.535 -0.446 1.00 0.71 H new ATOM 0 HE1 PHE C 40 -6.038 3.655 0.280 1.00 0.66 H new ATOM 0 HE2 PHE C 40 -9.794 5.271 -0.926 1.00 0.80 H new ATOM 0 HZ PHE C 40 -8.328 3.327 -0.564 1.00 0.77 H new ATOM 560 N PRO C 41 -5.206 11.190 -1.412 1.00 0.89 N ATOM 561 CA PRO C 41 -4.775 12.580 -1.249 1.00 1.04 C ATOM 562 C PRO C 41 -5.941 13.540 -1.021 1.00 1.30 C ATOM 563 O PRO C 41 -5.776 14.760 -1.078 1.00 1.93 O ATOM 564 CB PRO C 41 -4.095 12.873 -2.583 1.00 1.81 C ATOM 565 CG PRO C 41 -4.848 12.048 -3.574 1.00 2.12 C ATOM 566 CD PRO C 41 -5.326 10.821 -2.837 1.00 1.43 C ATOM 0 HA PRO C 41 -4.136 12.714 -0.376 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -4.145 13.934 -2.830 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -3.040 12.600 -2.559 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -5.690 12.607 -3.984 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -4.210 11.772 -4.413 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -6.354 10.573 -3.100 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -4.717 9.949 -3.076 1.00 1.43 H new ATOM 574 N ALA C 42 -7.119 12.984 -0.770 1.00 1.64 N ATOM 575 CA ALA C 42 -8.313 13.787 -0.536 1.00 2.34 C ATOM 576 C ALA C 42 -8.424 14.196 0.930 1.00 1.92 C ATOM 577 O ALA C 42 -9.376 14.872 1.328 1.00 2.41 O ATOM 578 CB ALA C 42 -9.555 13.024 -0.968 1.00 3.30 C ATOM 0 H ALA C 42 -7.274 11.977 -0.723 1.00 1.64 H new ATOM 0 HA ALA C 42 -8.231 14.695 -1.133 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -10.439 13.636 -0.787 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -9.487 12.789 -2.030 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -9.631 12.099 -0.396 1.00 3.30 H new ATOM 584 N GLY C 43 -7.448 13.788 1.730 1.00 1.37 N ATOM 585 CA GLY C 43 -7.492 14.064 3.153 1.00 1.46 C ATOM 586 C GLY C 43 -8.233 12.981 3.910 1.00 1.21 C ATOM 587 O GLY C 43 -8.761 13.218 4.998 1.00 1.41 O ATOM 0 H GLY C 43 -6.626 13.270 1.419 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -6.476 14.148 3.539 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -7.978 15.025 3.323 1.00 1.46 H new ATOM 591 N THR C 44 -8.276 11.796 3.316 1.00 0.90 N ATOM 592 CA THR C 44 -8.948 10.649 3.904 1.00 0.76 C ATOM 593 C THR C 44 -8.300 10.268 5.236 1.00 0.65 C ATOM 594 O THR C 44 -7.098 10.452 5.427 1.00 0.73 O ATOM 595 CB THR C 44 -8.877 9.456 2.932 1.00 0.83 C ATOM 596 OG1 THR C 44 -9.154 9.915 1.602 1.00 1.03 O ATOM 597 CG2 THR C 44 -9.875 8.372 3.311 1.00 0.99 C ATOM 0 H THR C 44 -7.845 11.604 2.412 1.00 0.90 H new ATOM 0 HA THR C 44 -9.990 10.911 4.088 1.00 0.76 H new ATOM 0 HB THR C 44 -7.876 9.029 2.985 1.00 0.83 H new ATOM 0 HG1 THR C 44 -9.573 9.194 1.088 1.00 1.03 H new ATOM 0 HG21 THR C 44 -9.799 7.545 2.605 1.00 0.99 H new ATOM 0 HG22 THR C 44 -9.657 8.012 4.317 1.00 0.99 H new ATOM 0 HG23 THR C 44 -10.885 8.781 3.283 1.00 0.99 H new ATOM 605 N SER C 45 -9.091 9.724 6.148 1.00 0.67 N ATOM 606 CA SER C 45 -8.601 9.388 7.471 1.00 0.69 C ATOM 607 C SER C 45 -8.009 7.982 7.481 1.00 0.61 C ATOM 608 O SER C 45 -8.686 7.011 7.138 1.00 0.66 O ATOM 609 CB SER C 45 -9.742 9.486 8.484 1.00 0.91 C ATOM 610 OG SER C 45 -10.390 10.746 8.400 1.00 1.60 O ATOM 0 H SER C 45 -10.076 9.507 5.994 1.00 0.67 H new ATOM 0 HA SER C 45 -7.816 10.093 7.745 1.00 0.69 H new ATOM 0 HB2 SER C 45 -10.463 8.689 8.303 1.00 0.91 H new ATOM 0 HB3 SER C 45 -9.352 9.340 9.491 1.00 0.91 H new ATOM 0 HG SER C 45 -11.117 10.784 9.056 1.00 1.60 H new ATOM 616 N ARG C 46 -6.736 7.892 7.855 1.00 0.66 N ATOM 617 CA ARG C 46 -6.030 6.618 7.914 1.00 0.70 C ATOM 618 C ARG C 46 -6.643 5.702 8.971 1.00 0.82 C ATOM 619 O ARG C 46 -6.687 6.053 10.151 1.00 0.97 O ATOM 620 CB ARG C 46 -4.549 6.854 8.229 1.00 0.86 C ATOM 621 CG ARG C 46 -3.759 5.570 8.420 1.00 1.10 C ATOM 622 CD ARG C 46 -2.301 5.849 8.745 1.00 1.09 C ATOM 623 NE ARG C 46 -2.139 6.614 9.982 1.00 1.43 N ATOM 624 CZ ARG C 46 -1.256 6.314 10.936 1.00 1.76 C ATOM 625 NH1 ARG C 46 -0.514 5.215 10.847 1.00 1.65 N ATOM 626 NH2 ARG C 46 -1.135 7.100 11.997 1.00 2.68 N ATOM 0 H ARG C 46 -6.168 8.696 8.124 1.00 0.66 H new ATOM 0 HA ARG C 46 -6.122 6.133 6.942 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -4.101 7.430 7.420 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -4.469 7.458 9.133 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -4.205 4.985 9.224 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -3.821 4.967 7.514 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -1.765 4.904 8.833 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -1.847 6.398 7.920 1.00 1.09 H new ATOM 0 HE ARG C 46 -2.738 7.427 10.124 1.00 1.43 H new ATOM 0 HH11 ARG C 46 -0.617 4.593 10.045 1.00 1.65 H new ATOM 0 HH12 ARG C 46 0.159 4.993 11.581 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -1.717 7.933 12.083 1.00 2.68 H new ATOM 0 HH22 ARG C 46 -0.460 6.871 12.727 1.00 2.68 H new ATOM 640 N PRO C 47 -7.126 4.518 8.564 1.00 0.82 N ATOM 641 CA PRO C 47 -7.726 3.555 9.489 1.00 1.01 C ATOM 642 C PRO C 47 -6.707 3.023 10.487 1.00 1.13 C ATOM 643 O PRO C 47 -5.603 2.627 10.115 1.00 1.14 O ATOM 644 CB PRO C 47 -8.224 2.419 8.584 1.00 1.02 C ATOM 645 CG PRO C 47 -8.197 2.969 7.199 1.00 0.83 C ATOM 646 CD PRO C 47 -7.123 4.017 7.183 1.00 0.70 C ATOM 0 HA PRO C 47 -8.519 4.008 10.083 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -7.584 1.541 8.669 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -9.231 2.108 8.863 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -7.985 2.184 6.473 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -9.163 3.398 6.932 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -6.155 3.598 6.908 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -7.343 4.809 6.467 1.00 0.70 H new ATOM 654 N GLY C 48 -7.083 3.020 11.756 1.00 1.31 N ATOM 655 CA GLY C 48 -6.199 2.526 12.789 1.00 1.49 C ATOM 656 C GLY C 48 -6.495 1.086 13.141 1.00 1.61 C ATOM 657 O GLY C 48 -5.680 0.408 13.767 1.00 1.90 O ATOM 0 H GLY C 48 -7.988 3.352 12.090 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -5.165 2.613 12.455 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -6.299 3.146 13.680 1.00 1.49 H new ATOM 661 N THR C 49 -7.664 0.617 12.731 1.00 1.53 N ATOM 662 CA THR C 49 -8.077 -0.752 12.995 1.00 1.70 C ATOM 663 C THR C 49 -7.791 -1.652 11.793 1.00 1.25 C ATOM 664 O THR C 49 -8.567 -2.553 11.472 1.00 1.89 O ATOM 665 CB THR C 49 -9.577 -0.815 13.348 1.00 2.25 C ATOM 666 OG1 THR C 49 -10.340 -0.083 12.377 1.00 2.72 O ATOM 667 CG2 THR C 49 -9.834 -0.240 14.732 1.00 2.75 C ATOM 0 H THR C 49 -8.347 1.169 12.211 1.00 1.53 H new ATOM 0 HA THR C 49 -7.499 -1.111 13.847 1.00 1.70 H new ATOM 0 HB THR C 49 -9.883 -1.861 13.342 1.00 2.25 H new ATOM 0 HG1 THR C 49 -11.292 -0.129 12.607 1.00 2.72 H new ATOM 0 HG21 THR C 49 -10.899 -0.296 14.957 1.00 2.75 H new ATOM 0 HG22 THR C 49 -9.276 -0.812 15.473 1.00 2.75 H new ATOM 0 HG23 THR C 49 -9.512 0.801 14.759 1.00 2.75 H new ATOM 675 N GLY C 50 -6.670 -1.396 11.134 1.00 0.82 N ATOM 676 CA GLY C 50 -6.298 -2.172 9.971 1.00 0.74 C ATOM 677 C GLY C 50 -6.107 -1.300 8.751 1.00 0.57 C ATOM 678 O GLY C 50 -7.062 -0.708 8.249 1.00 0.60 O ATOM 0 H GLY C 50 -6.009 -0.661 11.386 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -5.376 -2.716 10.177 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -7.069 -2.916 9.769 1.00 0.74 H new ATOM 682 N LEU C 51 -4.877 -1.221 8.276 1.00 0.50 N ATOM 683 CA LEU C 51 -4.547 -0.382 7.137 1.00 0.41 C ATOM 684 C LEU C 51 -4.871 -1.122 5.840 1.00 0.32 C ATOM 685 O LEU C 51 -4.386 -2.232 5.606 1.00 0.33 O ATOM 686 CB LEU C 51 -3.058 0.003 7.196 1.00 0.50 C ATOM 687 CG LEU C 51 -2.625 1.228 6.373 1.00 0.57 C ATOM 688 CD1 LEU C 51 -2.636 0.933 4.882 1.00 0.87 C ATOM 689 CD2 LEU C 51 -3.517 2.422 6.680 1.00 0.86 C ATOM 0 H LEU C 51 -4.084 -1.732 8.665 1.00 0.50 H new ATOM 0 HA LEU C 51 -5.141 0.531 7.167 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -2.795 0.184 8.238 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -2.472 -0.854 6.863 1.00 0.50 H new ATOM 0 HG LEU C 51 -1.601 1.469 6.659 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -2.325 1.822 4.333 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -1.949 0.115 4.668 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -3.643 0.651 4.574 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -3.195 3.279 6.088 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -4.550 2.178 6.432 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -3.446 2.666 7.740 1.00 0.86 H new ATOM 701 N ARG C 52 -5.702 -0.512 5.009 1.00 0.32 N ATOM 702 CA ARG C 52 -6.084 -1.111 3.741 1.00 0.33 C ATOM 703 C ARG C 52 -5.514 -0.316 2.577 1.00 0.32 C ATOM 704 O ARG C 52 -5.351 0.900 2.659 1.00 0.42 O ATOM 705 CB ARG C 52 -7.605 -1.186 3.602 1.00 0.48 C ATOM 706 CG ARG C 52 -8.283 -2.098 4.606 1.00 0.66 C ATOM 707 CD ARG C 52 -9.747 -2.307 4.250 1.00 0.79 C ATOM 708 NE ARG C 52 -10.439 -3.158 5.215 1.00 1.33 N ATOM 709 CZ ARG C 52 -11.403 -4.024 4.893 1.00 1.77 C ATOM 710 NH1 ARG C 52 -11.758 -4.197 3.623 1.00 1.77 N ATOM 711 NH2 ARG C 52 -12.008 -4.726 5.844 1.00 2.65 N ATOM 0 H ARG C 52 -6.125 0.398 5.191 1.00 0.32 H new ATOM 0 HA ARG C 52 -5.677 -2.122 3.723 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -8.017 -0.182 3.706 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -7.849 -1.528 2.596 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -7.771 -3.060 4.633 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -8.206 -1.667 5.604 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -10.247 -1.340 4.198 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -9.817 -2.755 3.259 1.00 0.79 H new ATOM 0 HE ARG C 52 -10.169 -3.086 6.196 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -11.293 -3.666 2.887 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -12.495 -4.861 3.385 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -11.736 -4.603 6.819 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -12.745 -5.388 5.599 1.00 2.65 H new ATOM 725 N CYS C 53 -5.206 -1.016 1.500 1.00 0.33 N ATOM 726 CA CYS C 53 -4.752 -0.381 0.278 1.00 0.41 C ATOM 727 C CYS C 53 -5.947 -0.151 -0.638 1.00 0.45 C ATOM 728 O CYS C 53 -7.054 -0.570 -0.304 1.00 0.47 O ATOM 729 CB CYS C 53 -3.716 -1.259 -0.424 1.00 0.47 C ATOM 730 SG CYS C 53 -4.407 -2.785 -1.097 1.00 0.49 S ATOM 0 H CYS C 53 -5.263 -2.033 1.448 1.00 0.33 H new ATOM 0 HA CYS C 53 -4.286 0.574 0.520 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -3.256 -0.690 -1.232 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -2.924 -1.508 0.282 1.00 0.47 H new ATOM 735 N ARG C 54 -5.733 0.461 -1.795 1.00 0.58 N ATOM 736 CA ARG C 54 -6.839 0.773 -2.698 1.00 0.68 C ATOM 737 C ARG C 54 -7.594 -0.497 -3.107 1.00 0.64 C ATOM 738 O ARG C 54 -8.811 -0.475 -3.282 1.00 0.68 O ATOM 739 CB ARG C 54 -6.340 1.561 -3.926 1.00 0.87 C ATOM 740 CG ARG C 54 -5.246 0.878 -4.739 1.00 1.28 C ATOM 741 CD ARG C 54 -5.820 -0.029 -5.818 1.00 1.82 C ATOM 742 NE ARG C 54 -4.779 -0.719 -6.578 1.00 2.43 N ATOM 743 CZ ARG C 54 -5.016 -1.741 -7.400 1.00 3.20 C ATOM 744 NH1 ARG C 54 -6.259 -2.162 -7.600 1.00 3.47 N ATOM 745 NH2 ARG C 54 -4.013 -2.345 -8.024 1.00 4.09 N ATOM 0 H ARG C 54 -4.814 0.750 -2.131 1.00 0.58 H new ATOM 0 HA ARG C 54 -7.544 1.410 -2.164 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -7.189 1.756 -4.582 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -5.969 2.529 -3.589 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -4.612 1.635 -5.201 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -4.611 0.293 -4.073 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -6.478 -0.766 -5.357 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -6.431 0.563 -6.499 1.00 1.82 H new ATOM 0 HE ARG C 54 -3.816 -0.400 -6.473 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -7.036 -1.703 -7.124 1.00 3.47 H new ATOM 0 HH12 ARG C 54 -6.437 -2.944 -8.230 1.00 3.47 H new ATOM 0 HH21 ARG C 54 -3.055 -2.028 -7.876 1.00 4.09 H new ATOM 0 HH22 ARG C 54 -4.200 -3.127 -8.652 1.00 4.09 H new ATOM 759 N SER C 55 -6.870 -1.604 -3.225 1.00 0.62 N ATOM 760 CA SER C 55 -7.467 -2.881 -3.588 1.00 0.65 C ATOM 761 C SER C 55 -8.343 -3.425 -2.457 1.00 0.60 C ATOM 762 O SER C 55 -9.505 -3.769 -2.668 1.00 0.68 O ATOM 763 CB SER C 55 -6.368 -3.884 -3.917 1.00 0.72 C ATOM 764 OG SER C 55 -5.409 -3.322 -4.796 1.00 1.54 O ATOM 0 H SER C 55 -5.862 -1.641 -3.073 1.00 0.62 H new ATOM 0 HA SER C 55 -8.100 -2.727 -4.462 1.00 0.65 H new ATOM 0 HB2 SER C 55 -5.878 -4.206 -2.998 1.00 0.72 H new ATOM 0 HB3 SER C 55 -6.807 -4.772 -4.372 1.00 0.72 H new ATOM 0 HG SER C 55 -4.714 -3.986 -4.990 1.00 1.54 H new ATOM 770 N CYS C 56 -7.781 -3.486 -1.253 1.00 0.52 N ATOM 771 CA CYS C 56 -8.491 -4.038 -0.100 1.00 0.54 C ATOM 772 C CYS C 56 -9.601 -3.095 0.375 1.00 0.61 C ATOM 773 O CYS C 56 -10.498 -3.500 1.118 1.00 0.72 O ATOM 774 CB CYS C 56 -7.514 -4.339 1.041 1.00 0.50 C ATOM 775 SG CYS C 56 -6.246 -5.568 0.634 1.00 0.65 S ATOM 0 H CYS C 56 -6.836 -3.160 -1.049 1.00 0.52 H new ATOM 0 HA CYS C 56 -8.958 -4.972 -0.412 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -7.023 -3.412 1.337 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -8.079 -4.690 1.904 1.00 0.50 H new ATOM 780 N SER C 57 -9.528 -1.837 -0.039 1.00 0.62 N ATOM 781 CA SER C 57 -10.591 -0.879 0.235 1.00 0.74 C ATOM 782 C SER C 57 -11.593 -0.857 -0.916 1.00 0.89 C ATOM 783 O SER C 57 -12.592 -0.136 -0.877 1.00 1.13 O ATOM 784 CB SER C 57 -10.007 0.519 0.451 1.00 0.78 C ATOM 785 OG SER C 57 -9.089 0.524 1.530 1.00 1.25 O ATOM 0 H SER C 57 -8.743 -1.456 -0.567 1.00 0.62 H new ATOM 0 HA SER C 57 -11.107 -1.186 1.145 1.00 0.74 H new ATOM 0 HB2 SER C 57 -9.507 0.853 -0.458 1.00 0.78 H new ATOM 0 HB3 SER C 57 -10.812 1.227 0.650 1.00 0.78 H new ATOM 0 HG SER C 57 -8.219 0.196 1.221 1.00 1.25 H new ATOM 791 N GLY C 58 -11.321 -1.662 -1.939 1.00 0.86 N ATOM 792 CA GLY C 58 -12.194 -1.730 -3.090 1.00 1.06 C ATOM 793 C GLY C 58 -13.425 -2.566 -2.820 1.00 1.50 C ATOM 794 O GLY C 58 -13.427 -3.776 -3.047 1.00 2.19 O ATOM 0 H GLY C 58 -10.504 -2.271 -1.988 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -12.496 -0.722 -3.376 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -11.648 -2.151 -3.934 1.00 1.06 H new ATOM 798 N ASP C 59 -14.474 -1.921 -2.337 1.00 2.14 N ATOM 799 CA ASP C 59 -15.716 -2.608 -2.009 1.00 3.08 C ATOM 800 C ASP C 59 -16.629 -2.658 -3.221 1.00 3.78 C ATOM 801 O ASP C 59 -17.674 -3.308 -3.206 1.00 4.32 O ATOM 802 CB ASP C 59 -16.433 -1.901 -0.854 1.00 3.95 C ATOM 803 CG ASP C 59 -16.940 -0.523 -1.238 1.00 4.66 C ATOM 804 OD1 ASP C 59 -16.108 0.389 -1.436 1.00 5.12 O ATOM 805 OD2 ASP C 59 -18.172 -0.346 -1.351 1.00 5.15 O ATOM 0 H ASP C 59 -14.491 -0.916 -2.162 1.00 2.14 H new ATOM 0 HA ASP C 59 -15.471 -3.625 -1.704 1.00 3.08 H new ATOM 0 HB2 ASP C 59 -17.272 -2.513 -0.523 1.00 3.95 H new ATOM 0 HB3 ASP C 59 -15.751 -1.811 -0.009 1.00 3.95 H new ATOM 810 N VAL C 60 -16.209 -1.989 -4.277 1.00 4.28 N ATOM 811 CA VAL C 60 -16.998 -1.897 -5.491 1.00 5.35 C ATOM 812 C VAL C 60 -16.689 -3.059 -6.431 1.00 6.12 C ATOM 813 O VAL C 60 -16.052 -2.897 -7.471 1.00 6.50 O ATOM 814 CB VAL C 60 -16.768 -0.547 -6.206 1.00 5.93 C ATOM 815 CG1 VAL C 60 -17.437 0.577 -5.430 1.00 6.76 C ATOM 816 CG2 VAL C 60 -15.282 -0.255 -6.374 1.00 6.03 C ATOM 0 H VAL C 60 -15.317 -1.496 -4.319 1.00 4.28 H new ATOM 0 HA VAL C 60 -18.049 -1.955 -5.207 1.00 5.35 H new ATOM 0 HB VAL C 60 -17.213 -0.612 -7.199 1.00 5.93 H new ATOM 0 HG11 VAL C 60 -17.268 1.524 -5.943 1.00 6.76 H new ATOM 0 HG12 VAL C 60 -18.508 0.386 -5.364 1.00 6.76 H new ATOM 0 HG13 VAL C 60 -17.015 0.628 -4.426 1.00 6.76 H new ATOM 0 HG21 VAL C 60 -15.154 0.702 -6.880 1.00 6.03 H new ATOM 0 HG22 VAL C 60 -14.806 -0.213 -5.394 1.00 6.03 H new ATOM 0 HG23 VAL C 60 -14.821 -1.044 -6.968 1.00 6.03 H new ATOM 826 N THR C 61 -17.155 -4.235 -6.048 1.00 6.63 N ATOM 827 CA THR C 61 -16.951 -5.434 -6.838 1.00 7.54 C ATOM 828 C THR C 61 -17.735 -5.342 -8.147 1.00 8.48 C ATOM 829 O THR C 61 -18.955 -5.155 -8.131 1.00 8.83 O ATOM 830 CB THR C 61 -17.389 -6.680 -6.047 1.00 7.91 C ATOM 831 OG1 THR C 61 -16.738 -6.682 -4.766 1.00 7.75 O ATOM 832 CG2 THR C 61 -17.041 -7.959 -6.795 1.00 8.22 C ATOM 0 H THR C 61 -17.681 -4.384 -5.187 1.00 6.63 H new ATOM 0 HA THR C 61 -15.889 -5.522 -7.067 1.00 7.54 H new ATOM 0 HB THR C 61 -18.471 -6.644 -5.920 1.00 7.91 H new ATOM 0 HG1 THR C 61 -17.016 -7.473 -4.259 1.00 7.75 H new ATOM 0 HG21 THR C 61 -17.363 -8.821 -6.211 1.00 8.22 H new ATOM 0 HG22 THR C 61 -17.547 -7.965 -7.760 1.00 8.22 H new ATOM 0 HG23 THR C 61 -15.963 -8.008 -6.950 1.00 8.22 H new ATOM 840 N PRO C 62 -17.039 -5.448 -9.291 1.00 9.10 N ATOM 841 CA PRO C 62 -17.661 -5.322 -10.613 1.00 10.15 C ATOM 842 C PRO C 62 -18.741 -6.370 -10.842 1.00 10.94 C ATOM 843 O PRO C 62 -18.597 -7.530 -10.444 1.00 11.04 O ATOM 844 CB PRO C 62 -16.497 -5.525 -11.594 1.00 10.68 C ATOM 845 CG PRO C 62 -15.428 -6.192 -10.801 1.00 10.16 C ATOM 846 CD PRO C 62 -15.593 -5.706 -9.390 1.00 9.07 C ATOM 0 HA PRO C 62 -18.162 -4.361 -10.732 1.00 10.15 H new ATOM 0 HB2 PRO C 62 -16.800 -6.140 -12.442 1.00 10.68 H new ATOM 0 HB3 PRO C 62 -16.152 -4.573 -11.997 1.00 10.68 H new ATOM 0 HG2 PRO C 62 -15.523 -7.277 -10.853 1.00 10.16 H new ATOM 0 HG3 PRO C 62 -14.441 -5.939 -11.187 1.00 10.16 H new ATOM 0 HD2 PRO C 62 -15.267 -6.453 -8.666 1.00 9.07 H new ATOM 0 HD3 PRO C 62 -15.009 -4.805 -9.204 1.00 9.07 H new ATOM 854 N ALA C 63 -19.828 -5.947 -11.467 1.00 11.65 N ATOM 855 CA ALA C 63 -20.937 -6.837 -11.754 1.00 12.54 C ATOM 856 C ALA C 63 -20.574 -7.794 -12.881 1.00 13.45 C ATOM 857 O ALA C 63 -19.945 -7.395 -13.865 1.00 13.86 O ATOM 858 CB ALA C 63 -22.180 -6.036 -12.117 1.00 13.10 C ATOM 0 H ALA C 63 -19.964 -4.988 -11.786 1.00 11.65 H new ATOM 0 HA ALA C 63 -21.151 -7.422 -10.860 1.00 12.54 H new ATOM 0 HB1 ALA C 63 -23.003 -6.718 -12.330 1.00 13.10 H new ATOM 0 HB2 ALA C 63 -22.452 -5.388 -11.284 1.00 13.10 H new ATOM 0 HB3 ALA C 63 -21.976 -5.428 -12.998 1.00 13.10 H new ATOM 864 N PRO C 64 -20.964 -9.070 -12.758 1.00 13.89 N ATOM 865 CA PRO C 64 -20.696 -10.085 -13.779 1.00 14.85 C ATOM 866 C PRO C 64 -21.654 -9.977 -14.963 1.00 15.87 C ATOM 867 O PRO C 64 -22.089 -10.982 -15.524 1.00 16.55 O ATOM 868 CB PRO C 64 -20.914 -11.394 -13.025 1.00 15.07 C ATOM 869 CG PRO C 64 -21.935 -11.064 -11.997 1.00 14.50 C ATOM 870 CD PRO C 64 -21.693 -9.630 -11.605 1.00 13.64 C ATOM 0 HA PRO C 64 -19.701 -9.987 -14.213 1.00 14.85 H new ATOM 0 HB2 PRO C 64 -21.262 -12.183 -13.692 1.00 15.07 H new ATOM 0 HB3 PRO C 64 -19.990 -11.748 -12.568 1.00 15.07 H new ATOM 0 HG2 PRO C 64 -22.942 -11.194 -12.394 1.00 14.50 H new ATOM 0 HG3 PRO C 64 -21.845 -11.723 -11.134 1.00 14.50 H new ATOM 0 HD2 PRO C 64 -22.629 -9.100 -11.427 1.00 13.64 H new ATOM 0 HD3 PRO C 64 -21.108 -9.559 -10.688 1.00 13.64 H new ATOM 878 N VAL C 65 -21.975 -8.748 -15.333 1.00 16.09 N ATOM 879 CA VAL C 65 -22.890 -8.485 -16.430 1.00 17.13 C ATOM 880 C VAL C 65 -22.173 -7.701 -17.519 1.00 17.88 C ATOM 881 O VAL C 65 -21.717 -6.578 -17.288 1.00 18.07 O ATOM 882 CB VAL C 65 -24.130 -7.690 -15.958 1.00 17.14 C ATOM 883 CG1 VAL C 65 -25.111 -7.482 -17.102 1.00 17.22 C ATOM 884 CG2 VAL C 65 -24.811 -8.391 -14.791 1.00 16.99 C ATOM 0 H VAL C 65 -21.610 -7.908 -14.883 1.00 16.09 H new ATOM 0 HA VAL C 65 -23.229 -9.445 -16.820 1.00 17.13 H new ATOM 0 HB VAL C 65 -23.791 -6.711 -15.619 1.00 17.14 H new ATOM 0 HG11 VAL C 65 -25.974 -6.921 -16.744 1.00 17.22 H new ATOM 0 HG12 VAL C 65 -24.623 -6.926 -17.903 1.00 17.22 H new ATOM 0 HG13 VAL C 65 -25.440 -8.450 -17.480 1.00 17.22 H new ATOM 0 HG21 VAL C 65 -25.680 -7.813 -14.477 1.00 16.99 H new ATOM 0 HG22 VAL C 65 -25.130 -9.386 -15.100 1.00 16.99 H new ATOM 0 HG23 VAL C 65 -24.112 -8.476 -13.959 1.00 16.99 H new ATOM 894 N GLU C 66 -22.051 -8.301 -18.691 1.00 18.42 N ATOM 895 CA GLU C 66 -21.386 -7.656 -19.811 1.00 19.24 C ATOM 896 C GLU C 66 -22.401 -6.855 -20.621 1.00 19.89 C ATOM 897 O GLU C 66 -23.100 -7.459 -21.458 1.00 20.26 O ATOM 898 CB GLU C 66 -20.709 -8.699 -20.707 1.00 19.51 C ATOM 899 CG GLU C 66 -19.729 -9.611 -19.981 1.00 19.47 C ATOM 900 CD GLU C 66 -18.514 -8.881 -19.445 1.00 19.59 C ATOM 901 OE1 GLU C 66 -17.624 -8.527 -20.246 1.00 19.53 O ATOM 902 OE2 GLU C 66 -18.424 -8.690 -18.215 1.00 19.84 O ATOM 903 OXT GLU C 66 -22.511 -5.629 -20.406 1.00 20.13 O ATOM 0 H GLU C 66 -22.405 -9.236 -18.892 1.00 18.42 H new ATOM 0 HA GLU C 66 -20.621 -6.983 -19.424 1.00 19.24 H new ATOM 0 HB2 GLU C 66 -21.479 -9.312 -21.175 1.00 19.51 H new ATOM 0 HB3 GLU C 66 -20.181 -8.183 -21.509 1.00 19.51 H new ATOM 0 HG2 GLU C 66 -20.244 -10.101 -19.154 1.00 19.47 H new ATOM 0 HG3 GLU C 66 -19.401 -10.396 -20.662 1.00 19.47 H new TER 910 GLU C 66 HETATM 911 ZN ZN C 101 4.478 8.519 -0.808 1.00 0.44 ZN HETATM 912 ZN ZN C 102 -4.222 -4.498 0.430 1.00 0.49 ZN