USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 228 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 6 HIS : no HE2:sc= 0.0131 X(o=0.013,f=-0.49) USER MOD Single : A 8 ASN : amide:sc= -0.16 X(o=-0.16,f=-0.25) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -1.89! C(o=-1.9!,f=-9.8!) USER MOD Single : A 23 GLN : amide:sc= -0.0379 K(o=-0.038,f=-2.9!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.514 K(o=-0.51,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 -0.352 1.881 -9.764 1.00 1.05 N ATOM 14 CA CYS A 2 -0.153 2.293 -8.382 1.00 0.76 C ATOM 15 C CYS A 2 -0.313 1.093 -7.494 1.00 0.64 C ATOM 16 O CYS A 2 -0.778 0.001 -7.834 1.00 0.82 O ATOM 17 CB CYS A 2 -1.168 3.370 -7.985 1.00 0.94 C ATOM 18 SG CYS A 2 -2.877 2.752 -7.810 1.00 0.92 S ATOM 0 HA CYS A 2 0.847 2.712 -8.273 1.00 0.76 H new ATOM 0 HB2 CYS A 2 -0.856 3.818 -7.042 1.00 0.94 H new ATOM 0 HB3 CYS A 2 -1.154 4.162 -8.734 1.00 0.94 H new ATOM 23 N GLY A 3 0.116 1.290 -6.253 1.00 0.51 N ATOM 24 CA GLY A 3 -0.087 0.290 -5.227 1.00 0.60 C ATOM 25 C GLY A 3 -1.560 0.036 -4.996 1.00 0.51 C ATOM 26 O GLY A 3 -2.312 0.968 -4.662 1.00 0.55 O ATOM 0 H GLY A 3 0.603 2.130 -5.940 1.00 0.51 H new ATOM 0 HA2 GLY A 3 0.404 -0.639 -5.518 1.00 0.60 H new ATOM 0 HA3 GLY A 3 0.378 0.619 -4.298 1.00 0.60 H new ATOM 30 N ILE A 4 -1.963 -1.211 -5.212 1.00 0.46 N ATOM 31 CA ILE A 4 -3.350 -1.632 -5.076 1.00 0.44 C ATOM 32 C ILE A 4 -3.464 -2.660 -3.974 1.00 0.39 C ATOM 33 O ILE A 4 -2.525 -3.143 -3.342 1.00 0.41 O ATOM 34 CB ILE A 4 -3.888 -2.218 -6.399 1.00 0.46 C ATOM 35 CG1 ILE A 4 -2.948 -3.308 -6.922 1.00 0.45 C ATOM 36 CG2 ILE A 4 -4.064 -1.115 -7.432 1.00 0.66 C ATOM 37 CD1 ILE A 4 -3.456 -4.006 -8.164 1.00 0.75 C ATOM 0 H ILE A 4 -1.331 -1.962 -5.488 1.00 0.46 H new ATOM 0 HA ILE A 4 -3.950 -0.757 -4.825 1.00 0.44 H new ATOM 0 HB ILE A 4 -4.862 -2.670 -6.211 1.00 0.46 H new ATOM 0 HG12 ILE A 4 -1.976 -2.864 -7.138 1.00 0.45 H new ATOM 0 HG13 ILE A 4 -2.793 -4.049 -6.138 1.00 0.45 H new ATOM 0 HG21 ILE A 4 -4.444 -1.543 -8.360 1.00 0.66 H new ATOM 0 HG22 ILE A 4 -4.771 -0.375 -7.057 1.00 0.66 H new ATOM 0 HG23 ILE A 4 -3.103 -0.636 -7.620 1.00 0.66 H new ATOM 0 HD11 ILE A 4 -2.737 -4.764 -8.475 1.00 0.75 H new ATOM 0 HD12 ILE A 4 -4.414 -4.480 -7.949 1.00 0.75 H new ATOM 0 HD13 ILE A 4 -3.584 -3.277 -8.964 1.00 0.75 H new ATOM 49 N LEU A 5 -4.718 -3.071 -3.759 1.00 0.45 N ATOM 50 CA LEU A 5 -5.124 -3.801 -2.548 1.00 0.57 C ATOM 51 C LEU A 5 -4.632 -5.234 -2.518 1.00 0.54 C ATOM 52 O LEU A 5 -5.046 -6.114 -1.757 1.00 0.78 O ATOM 53 CB LEU A 5 -6.652 -3.774 -2.408 1.00 0.72 C ATOM 54 CG LEU A 5 -7.430 -4.453 -3.538 1.00 0.75 C ATOM 55 CD1 LEU A 5 -8.277 -5.592 -2.995 1.00 1.02 C ATOM 56 CD2 LEU A 5 -8.301 -3.441 -4.270 1.00 1.25 C ATOM 0 H LEU A 5 -5.481 -2.909 -4.417 1.00 0.45 H new ATOM 0 HA LEU A 5 -4.657 -3.290 -1.706 1.00 0.57 H new ATOM 0 HB2 LEU A 5 -6.922 -4.252 -1.466 1.00 0.72 H new ATOM 0 HB3 LEU A 5 -6.975 -2.735 -2.341 1.00 0.72 H new ATOM 0 HG LEU A 5 -6.713 -4.867 -4.247 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -8.822 -6.062 -3.813 1.00 1.02 H new ATOM 0 HD12 LEU A 5 -7.632 -6.330 -2.518 1.00 1.02 H new ATOM 0 HD13 LEU A 5 -8.985 -5.202 -2.264 1.00 1.02 H new ATOM 0 HD21 LEU A 5 -8.847 -3.942 -5.070 1.00 1.25 H new ATOM 0 HD22 LEU A 5 -9.009 -2.997 -3.570 1.00 1.25 H new ATOM 0 HD23 LEU A 5 -7.672 -2.659 -4.695 1.00 1.25 H new ATOM 68 N HIS A 6 -3.686 -5.518 -3.406 1.00 0.45 N ATOM 69 CA HIS A 6 -2.986 -6.805 -3.399 1.00 0.63 C ATOM 70 C HIS A 6 -1.692 -6.694 -4.155 1.00 0.57 C ATOM 71 O HIS A 6 -1.147 -7.596 -4.788 1.00 0.79 O ATOM 72 CB HIS A 6 -3.851 -7.947 -3.965 1.00 0.86 C ATOM 73 CG HIS A 6 -4.403 -7.712 -5.339 1.00 0.90 C ATOM 74 ND1 HIS A 6 -3.639 -7.749 -6.486 1.00 1.09 N ATOM 75 CD2 HIS A 6 -5.665 -7.435 -5.743 1.00 0.95 C ATOM 76 CE1 HIS A 6 -4.405 -7.501 -7.529 1.00 1.23 C ATOM 77 NE2 HIS A 6 -5.638 -7.308 -7.107 1.00 1.17 N ATOM 0 H HIS A 6 -3.384 -4.878 -4.140 1.00 0.45 H new ATOM 0 HA HIS A 6 -2.774 -7.056 -2.360 1.00 0.63 H new ATOM 0 HB2 HIS A 6 -3.254 -8.859 -3.982 1.00 0.86 H new ATOM 0 HB3 HIS A 6 -4.682 -8.123 -3.283 1.00 0.86 H new ATOM 0 HD1 HIS A 6 -2.637 -7.939 -6.522 1.00 1.09 H new ATOM 0 HD2 HIS A 6 -6.532 -7.333 -5.108 1.00 0.95 H new ATOM 0 HE1 HIS A 6 -4.077 -7.462 -8.557 1.00 1.23 H new ATOM 86 N ASP A 7 -1.133 -5.494 -4.083 1.00 0.37 N ATOM 87 CA ASP A 7 0.137 -5.198 -4.742 1.00 0.33 C ATOM 88 C ASP A 7 1.244 -5.233 -3.728 1.00 0.31 C ATOM 89 O ASP A 7 1.229 -4.663 -2.634 1.00 0.44 O ATOM 90 CB ASP A 7 0.081 -3.828 -5.418 1.00 0.39 C ATOM 91 CG ASP A 7 1.390 -3.438 -6.075 1.00 0.58 C ATOM 92 OD1 ASP A 7 1.855 -4.185 -6.955 1.00 0.96 O ATOM 93 OD2 ASP A 7 1.966 -2.398 -5.696 1.00 0.97 O ATOM 0 H ASP A 7 -1.537 -4.707 -3.575 1.00 0.37 H new ATOM 0 HA ASP A 7 0.326 -5.949 -5.509 1.00 0.33 H new ATOM 0 HB2 ASP A 7 -0.709 -3.831 -6.169 1.00 0.39 H new ATOM 0 HB3 ASP A 7 -0.186 -3.074 -4.677 1.00 0.39 H new ATOM 98 N ASN A 8 2.284 -5.981 -4.096 1.00 0.37 N ATOM 99 CA ASN A 8 3.476 -6.111 -3.258 1.00 0.39 C ATOM 100 C ASN A 8 4.096 -4.753 -3.074 1.00 0.41 C ATOM 101 O ASN A 8 4.558 -4.034 -3.963 1.00 0.57 O ATOM 102 CB ASN A 8 4.488 -7.103 -3.862 1.00 0.55 C ATOM 103 CG ASN A 8 5.100 -6.631 -5.170 1.00 1.40 C ATOM 104 OD1 ASN A 8 6.167 -6.011 -5.189 1.00 2.09 O ATOM 105 ND2 ASN A 8 4.436 -6.934 -6.272 1.00 2.19 N ATOM 0 H ASN A 8 2.325 -6.506 -4.969 1.00 0.37 H new ATOM 0 HA ASN A 8 3.183 -6.512 -2.287 1.00 0.39 H new ATOM 0 HB2 ASN A 8 5.286 -7.279 -3.140 1.00 0.55 H new ATOM 0 HB3 ASN A 8 3.992 -8.059 -4.028 1.00 0.55 H new ATOM 0 HD21 ASN A 8 4.803 -6.654 -7.182 1.00 2.19 H new ATOM 0 HD22 ASN A 8 3.557 -7.448 -6.213 1.00 2.19 H new ATOM 112 N CYS A 9 4.098 -4.354 -1.813 1.00 0.34 N ATOM 113 CA CYS A 9 4.517 -3.015 -1.441 1.00 0.41 C ATOM 114 C CYS A 9 5.348 -3.075 -0.192 1.00 0.44 C ATOM 115 O CYS A 9 5.119 -3.770 0.801 1.00 0.62 O ATOM 116 CB CYS A 9 3.287 -2.124 -1.230 1.00 0.59 C ATOM 117 SG CYS A 9 3.664 -0.371 -0.896 1.00 1.11 S ATOM 0 H CYS A 9 3.813 -4.941 -1.029 1.00 0.34 H new ATOM 0 HA CYS A 9 5.120 -2.587 -2.242 1.00 0.41 H new ATOM 0 HB2 CYS A 9 2.656 -2.183 -2.117 1.00 0.59 H new ATOM 0 HB3 CYS A 9 2.706 -2.521 -0.398 1.00 0.59 H new ATOM 122 N VAL A 10 6.428 -2.306 -0.247 1.00 0.51 N ATOM 123 CA VAL A 10 7.317 -2.136 0.891 1.00 0.66 C ATOM 124 C VAL A 10 6.883 -0.914 1.647 1.00 0.62 C ATOM 125 O VAL A 10 6.407 0.103 1.146 1.00 0.93 O ATOM 126 CB VAL A 10 8.796 -1.996 0.458 1.00 0.93 C ATOM 127 CG1 VAL A 10 9.296 -3.290 -0.167 1.00 1.70 C ATOM 128 CG2 VAL A 10 8.976 -0.830 -0.509 1.00 1.52 C ATOM 0 H VAL A 10 6.710 -1.786 -1.078 1.00 0.51 H new ATOM 0 HA VAL A 10 7.255 -3.024 1.521 1.00 0.66 H new ATOM 0 HB VAL A 10 9.389 -1.790 1.349 1.00 0.93 H new ATOM 0 HG11 VAL A 10 10.338 -3.171 -0.465 1.00 1.70 H new ATOM 0 HG12 VAL A 10 9.216 -4.099 0.559 1.00 1.70 H new ATOM 0 HG13 VAL A 10 8.693 -3.528 -1.043 1.00 1.70 H new ATOM 0 HG21 VAL A 10 10.025 -0.755 -0.797 1.00 1.52 H new ATOM 0 HG22 VAL A 10 8.367 -0.997 -1.397 1.00 1.52 H new ATOM 0 HG23 VAL A 10 8.665 0.096 -0.025 1.00 1.52 H new ATOM 138 N TYR A 11 7.044 -1.014 2.960 1.00 0.92 N ATOM 139 CA TYR A 11 6.569 0.009 3.893 1.00 1.15 C ATOM 140 C TYR A 11 7.248 1.341 3.652 1.00 1.00 C ATOM 141 O TYR A 11 8.204 1.800 4.283 1.00 1.61 O ATOM 142 CB TYR A 11 6.773 -0.459 5.342 1.00 1.97 C ATOM 143 CG TYR A 11 8.198 -0.859 5.680 1.00 2.55 C ATOM 144 CD1 TYR A 11 8.748 -2.034 5.179 1.00 3.30 C ATOM 145 CD2 TYR A 11 8.990 -0.067 6.501 1.00 2.90 C ATOM 146 CE1 TYR A 11 10.042 -2.404 5.486 1.00 4.26 C ATOM 147 CE2 TYR A 11 10.285 -0.434 6.811 1.00 3.82 C ATOM 148 CZ TYR A 11 10.805 -1.601 6.301 1.00 4.46 C ATOM 149 OH TYR A 11 12.095 -1.969 6.616 1.00 5.54 O ATOM 0 H TYR A 11 7.506 -1.803 3.411 1.00 0.92 H new ATOM 0 HA TYR A 11 5.503 0.155 3.720 1.00 1.15 H new ATOM 0 HB2 TYR A 11 6.464 0.340 6.015 1.00 1.97 H new ATOM 0 HB3 TYR A 11 6.116 -1.308 5.532 1.00 1.97 H new ATOM 0 HD1 TYR A 11 8.152 -2.668 4.539 1.00 3.30 H new ATOM 0 HD2 TYR A 11 8.587 0.851 6.904 1.00 2.90 H new ATOM 0 HE1 TYR A 11 10.453 -3.320 5.088 1.00 4.26 H new ATOM 0 HE2 TYR A 11 10.887 0.193 7.452 1.00 3.82 H new ATOM 0 HH TYR A 11 12.495 -1.291 7.200 1.00 5.54 H new ATOM 159 N VAL A 12 6.720 2.025 2.644 1.00 0.59 N ATOM 160 CA VAL A 12 7.149 3.378 2.313 1.00 0.92 C ATOM 161 C VAL A 12 5.943 4.277 2.233 1.00 0.73 C ATOM 162 O VAL A 12 5.223 4.439 1.248 1.00 1.16 O ATOM 163 CB VAL A 12 7.951 3.448 0.985 1.00 1.65 C ATOM 164 CG1 VAL A 12 9.328 2.835 1.162 1.00 2.26 C ATOM 165 CG2 VAL A 12 7.213 2.749 -0.150 1.00 2.45 C ATOM 0 H VAL A 12 5.987 1.660 2.036 1.00 0.59 H new ATOM 0 HA VAL A 12 7.821 3.711 3.104 1.00 0.92 H new ATOM 0 HB VAL A 12 8.059 4.500 0.722 1.00 1.65 H new ATOM 0 HG11 VAL A 12 9.876 2.893 0.221 1.00 2.26 H new ATOM 0 HG12 VAL A 12 9.873 3.380 1.933 1.00 2.26 H new ATOM 0 HG13 VAL A 12 9.226 1.791 1.459 1.00 2.26 H new ATOM 0 HG21 VAL A 12 7.803 2.817 -1.064 1.00 2.45 H new ATOM 0 HG22 VAL A 12 7.061 1.700 0.106 1.00 2.45 H new ATOM 0 HG23 VAL A 12 6.246 3.228 -0.305 1.00 2.45 H new ATOM 175 N PRO A 13 5.641 4.922 3.373 1.00 1.01 N ATOM 176 CA PRO A 13 4.529 5.870 3.461 1.00 1.29 C ATOM 177 C PRO A 13 4.840 7.165 2.749 1.00 1.09 C ATOM 178 O PRO A 13 4.141 7.709 1.886 1.00 1.07 O ATOM 179 CB PRO A 13 4.365 6.094 4.966 1.00 2.06 C ATOM 180 CG PRO A 13 5.700 5.794 5.556 1.00 2.35 C ATOM 181 CD PRO A 13 6.345 4.765 4.663 1.00 1.71 C ATOM 0 HA PRO A 13 3.624 5.494 2.984 1.00 1.29 H new ATOM 0 HB2 PRO A 13 4.062 7.119 5.180 1.00 2.06 H new ATOM 0 HB3 PRO A 13 3.596 5.441 5.379 1.00 2.06 H new ATOM 0 HG2 PRO A 13 6.310 6.695 5.612 1.00 2.35 H new ATOM 0 HG3 PRO A 13 5.598 5.415 6.573 1.00 2.35 H new ATOM 0 HD2 PRO A 13 7.415 4.942 4.558 1.00 1.71 H new ATOM 0 HD3 PRO A 13 6.226 3.758 5.063 1.00 1.71 H new ATOM 189 N ALA A 14 6.020 7.682 3.097 1.00 1.33 N ATOM 190 CA ALA A 14 6.519 8.954 2.571 1.00 1.64 C ATOM 191 C ALA A 14 6.837 8.841 1.103 1.00 1.58 C ATOM 192 O ALA A 14 7.158 9.768 0.360 1.00 1.81 O ATOM 193 CB ALA A 14 7.751 9.391 3.347 1.00 2.17 C ATOM 0 H ALA A 14 6.657 7.230 3.752 1.00 1.33 H new ATOM 0 HA ALA A 14 5.739 9.706 2.691 1.00 1.64 H new ATOM 0 HB1 ALA A 14 8.115 10.338 2.949 1.00 2.17 H new ATOM 0 HB2 ALA A 14 7.493 9.515 4.399 1.00 2.17 H new ATOM 0 HB3 ALA A 14 8.529 8.634 3.251 1.00 2.17 H new ATOM 199 N GLN A 15 6.738 7.606 0.636 1.00 1.44 N ATOM 200 CA GLN A 15 7.003 7.277 -0.751 1.00 1.44 C ATOM 201 C GLN A 15 5.966 6.292 -1.224 1.00 1.09 C ATOM 202 O GLN A 15 6.160 5.348 -1.989 1.00 1.16 O ATOM 203 CB GLN A 15 8.411 6.696 -0.887 1.00 1.84 C ATOM 204 CG GLN A 15 8.833 6.415 -2.318 1.00 2.46 C ATOM 205 CD GLN A 15 10.231 5.840 -2.396 1.00 2.98 C ATOM 206 OE1 GLN A 15 11.210 6.577 -2.504 1.00 3.41 O ATOM 207 NE2 GLN A 15 10.335 4.522 -2.333 1.00 3.57 N ATOM 0 H GLN A 15 6.472 6.806 1.210 1.00 1.44 H new ATOM 0 HA GLN A 15 6.948 8.175 -1.367 1.00 1.44 H new ATOM 0 HB2 GLN A 15 9.123 7.390 -0.440 1.00 1.84 H new ATOM 0 HB3 GLN A 15 8.466 5.770 -0.315 1.00 1.84 H new ATOM 0 HG2 GLN A 15 8.129 5.718 -2.773 1.00 2.46 H new ATOM 0 HG3 GLN A 15 8.788 7.338 -2.897 1.00 2.46 H new ATOM 0 HE21 GLN A 15 9.497 3.948 -2.244 1.00 3.57 H new ATOM 0 HE22 GLN A 15 11.254 4.080 -2.374 1.00 3.57 H new ATOM 216 N ASN A 16 4.755 6.521 -0.711 1.00 0.85 N ATOM 217 CA ASN A 16 3.607 5.657 -0.986 1.00 0.74 C ATOM 218 C ASN A 16 3.348 5.575 -2.473 1.00 0.63 C ATOM 219 O ASN A 16 2.978 6.505 -3.193 1.00 0.65 O ATOM 220 CB ASN A 16 2.361 6.177 -0.261 1.00 0.93 C ATOM 221 CG ASN A 16 1.168 5.257 -0.418 1.00 0.87 C ATOM 222 OD1 ASN A 16 0.416 5.352 -1.386 1.00 1.63 O ATOM 223 ND2 ASN A 16 0.978 4.367 0.542 1.00 1.28 N ATOM 0 H ASN A 16 4.544 7.307 -0.096 1.00 0.85 H new ATOM 0 HA ASN A 16 3.835 4.657 -0.617 1.00 0.74 H new ATOM 0 HB2 ASN A 16 2.586 6.297 0.799 1.00 0.93 H new ATOM 0 HB3 ASN A 16 2.107 7.164 -0.646 1.00 0.93 H new ATOM 0 HD21 ASN A 16 0.185 3.728 0.495 1.00 1.28 H new ATOM 0 HD22 ASN A 16 1.625 4.320 1.329 1.00 1.28 H new ATOM 230 N PRO A 17 3.553 4.357 -3.010 1.00 0.65 N ATOM 231 CA PRO A 17 3.357 4.062 -4.437 1.00 0.61 C ATOM 232 C PRO A 17 1.920 3.745 -4.759 1.00 0.60 C ATOM 233 O PRO A 17 1.438 3.595 -5.884 1.00 0.86 O ATOM 234 CB PRO A 17 4.218 2.820 -4.626 1.00 0.79 C ATOM 235 CG PRO A 17 4.071 2.094 -3.332 1.00 0.94 C ATOM 236 CD PRO A 17 4.013 3.158 -2.271 1.00 0.84 C ATOM 0 HA PRO A 17 3.617 4.902 -5.081 1.00 0.61 H new ATOM 0 HB2 PRO A 17 3.873 2.217 -5.466 1.00 0.79 H new ATOM 0 HB3 PRO A 17 5.258 3.079 -4.825 1.00 0.79 H new ATOM 0 HG2 PRO A 17 3.167 1.485 -3.325 1.00 0.94 H new ATOM 0 HG3 PRO A 17 4.911 1.419 -3.164 1.00 0.94 H new ATOM 0 HD2 PRO A 17 3.323 2.890 -1.471 1.00 0.84 H new ATOM 0 HD3 PRO A 17 4.988 3.319 -1.810 1.00 0.84 H new ATOM 244 N CYS A 18 1.165 3.624 -3.679 1.00 0.52 N ATOM 245 CA CYS A 18 -0.231 3.226 -3.741 1.00 0.52 C ATOM 246 C CYS A 18 -1.078 4.391 -4.142 1.00 0.44 C ATOM 247 O CYS A 18 -0.758 5.582 -4.051 1.00 0.49 O ATOM 248 CB CYS A 18 -0.677 2.715 -2.374 1.00 0.71 C ATOM 249 SG CYS A 18 0.204 1.233 -1.801 1.00 1.03 S ATOM 0 H CYS A 18 1.504 3.799 -2.733 1.00 0.52 H new ATOM 0 HA CYS A 18 -0.344 2.433 -4.481 1.00 0.52 H new ATOM 0 HB2 CYS A 18 -0.541 3.510 -1.641 1.00 0.71 H new ATOM 0 HB3 CYS A 18 -1.744 2.496 -2.412 1.00 0.71 H new ATOM 254 N CYS A 19 -2.257 4.045 -4.643 1.00 0.43 N ATOM 255 CA CYS A 19 -3.264 5.056 -4.927 1.00 0.44 C ATOM 256 C CYS A 19 -3.795 5.568 -3.618 1.00 0.40 C ATOM 257 O CYS A 19 -4.144 4.875 -2.656 1.00 0.41 O ATOM 258 CB CYS A 19 -4.391 4.507 -5.799 1.00 0.56 C ATOM 259 SG CYS A 19 -3.995 4.431 -7.583 1.00 1.12 S ATOM 0 H CYS A 19 -2.536 3.088 -4.858 1.00 0.43 H new ATOM 0 HA CYS A 19 -2.809 5.870 -5.492 1.00 0.44 H new ATOM 0 HB2 CYS A 19 -4.647 3.506 -5.453 1.00 0.56 H new ATOM 0 HB3 CYS A 19 -5.276 5.128 -5.662 1.00 0.56 H new ATOM 264 N ARG A 20 -3.838 6.895 -3.568 1.00 0.50 N ATOM 265 CA ARG A 20 -4.159 7.632 -2.345 1.00 0.57 C ATOM 266 C ARG A 20 -5.498 7.203 -1.813 1.00 0.49 C ATOM 267 O ARG A 20 -6.595 7.461 -2.306 1.00 0.63 O ATOM 268 CB ARG A 20 -4.139 9.141 -2.596 1.00 0.81 C ATOM 269 CG ARG A 20 -2.798 9.669 -3.075 1.00 1.60 C ATOM 270 CD ARG A 20 -1.657 9.217 -2.178 1.00 2.27 C ATOM 271 NE ARG A 20 -0.390 9.857 -2.535 1.00 2.90 N ATOM 272 CZ ARG A 20 0.739 9.201 -2.786 1.00 3.86 C ATOM 273 NH1 ARG A 20 0.755 7.876 -2.802 1.00 4.34 N ATOM 274 NH2 ARG A 20 1.850 9.877 -3.047 1.00 4.72 N ATOM 0 H ARG A 20 -3.652 7.493 -4.373 1.00 0.50 H new ATOM 0 HA ARG A 20 -3.398 7.404 -1.599 1.00 0.57 H new ATOM 0 HB2 ARG A 20 -4.900 9.386 -3.337 1.00 0.81 H new ATOM 0 HB3 ARG A 20 -4.413 9.656 -1.675 1.00 0.81 H new ATOM 0 HG2 ARG A 20 -2.616 9.327 -4.094 1.00 1.60 H new ATOM 0 HG3 ARG A 20 -2.827 10.758 -3.105 1.00 1.60 H new ATOM 0 HD2 ARG A 20 -1.899 9.447 -1.140 1.00 2.27 H new ATOM 0 HD3 ARG A 20 -1.548 8.135 -2.248 1.00 2.27 H new ATOM 0 HE ARG A 20 -0.372 10.875 -2.595 1.00 2.90 H new ATOM 0 HH11 ARG A 20 -0.102 7.353 -2.621 1.00 4.34 H new ATOM 0 HH12 ARG A 20 1.624 7.379 -2.995 1.00 4.34 H new ATOM 0 HH21 ARG A 20 1.837 10.897 -3.055 1.00 4.72 H new ATOM 0 HH22 ARG A 20 2.718 9.377 -3.240 1.00 4.72 H new ATOM 288 N GLY A 21 -5.401 6.486 -0.707 1.00 0.42 N ATOM 289 CA GLY A 21 -6.561 5.885 -0.087 1.00 0.43 C ATOM 290 C GLY A 21 -6.271 4.464 0.342 1.00 0.40 C ATOM 291 O GLY A 21 -6.975 3.897 1.184 1.00 0.55 O ATOM 0 H GLY A 21 -4.523 6.307 -0.220 1.00 0.42 H new ATOM 0 HA2 GLY A 21 -6.862 6.476 0.778 1.00 0.43 H new ATOM 0 HA3 GLY A 21 -7.397 5.894 -0.786 1.00 0.43 H new ATOM 295 N LEU A 22 -5.228 3.890 -0.250 1.00 0.31 N ATOM 296 CA LEU A 22 -4.787 2.546 0.087 1.00 0.33 C ATOM 297 C LEU A 22 -3.530 2.620 0.912 1.00 0.39 C ATOM 298 O LEU A 22 -2.577 3.383 0.717 1.00 0.50 O ATOM 299 CB LEU A 22 -4.544 1.717 -1.180 1.00 0.38 C ATOM 300 CG LEU A 22 -5.798 1.331 -1.979 1.00 0.48 C ATOM 301 CD1 LEU A 22 -6.429 2.544 -2.647 1.00 1.25 C ATOM 302 CD2 LEU A 22 -5.461 0.273 -3.015 1.00 1.15 C ATOM 0 H LEU A 22 -4.669 4.343 -0.973 1.00 0.31 H new ATOM 0 HA LEU A 22 -5.570 2.055 0.665 1.00 0.33 H new ATOM 0 HB2 LEU A 22 -3.877 2.277 -1.835 1.00 0.38 H new ATOM 0 HB3 LEU A 22 -4.020 0.803 -0.898 1.00 0.38 H new ATOM 0 HG LEU A 22 -6.525 0.921 -1.278 1.00 0.48 H new ATOM 0 HD11 LEU A 22 -7.313 2.234 -3.203 1.00 1.25 H new ATOM 0 HD12 LEU A 22 -6.715 3.271 -1.886 1.00 1.25 H new ATOM 0 HD13 LEU A 22 -5.711 2.998 -3.330 1.00 1.25 H new ATOM 0 HD21 LEU A 22 -6.360 0.010 -3.573 1.00 1.15 H new ATOM 0 HD22 LEU A 22 -4.709 0.662 -3.701 1.00 1.15 H new ATOM 0 HD23 LEU A 22 -5.072 -0.614 -2.516 1.00 1.15 H new ATOM 314 N GLN A 23 -3.513 1.761 1.921 1.00 0.43 N ATOM 315 CA GLN A 23 -2.410 1.690 2.866 1.00 0.54 C ATOM 316 C GLN A 23 -1.436 0.639 2.416 1.00 0.41 C ATOM 317 O GLN A 23 -1.723 -0.509 2.072 1.00 0.42 O ATOM 318 CB GLN A 23 -2.924 1.343 4.266 1.00 0.76 C ATOM 319 CG GLN A 23 -1.841 1.331 5.334 1.00 1.45 C ATOM 320 CD GLN A 23 -2.300 0.707 6.640 1.00 2.11 C ATOM 321 OE1 GLN A 23 -3.479 0.751 6.991 1.00 2.66 O ATOM 322 NE2 GLN A 23 -1.365 0.120 7.369 1.00 2.84 N ATOM 0 H GLN A 23 -4.263 1.095 2.107 1.00 0.43 H new ATOM 0 HA GLN A 23 -1.917 2.661 2.905 1.00 0.54 H new ATOM 0 HB2 GLN A 23 -3.692 2.063 4.549 1.00 0.76 H new ATOM 0 HB3 GLN A 23 -3.401 0.363 4.235 1.00 0.76 H new ATOM 0 HG2 GLN A 23 -0.976 0.783 4.960 1.00 1.45 H new ATOM 0 HG3 GLN A 23 -1.513 2.353 5.522 1.00 1.45 H new ATOM 0 HE21 GLN A 23 -0.399 0.105 7.043 1.00 2.84 H new ATOM 0 HE22 GLN A 23 -1.611 -0.318 8.257 1.00 2.84 H new ATOM 331 N CYS A 24 -0.173 1.044 2.416 1.00 0.46 N ATOM 332 CA CYS A 24 0.914 0.130 2.120 1.00 0.44 C ATOM 333 C CYS A 24 1.393 -0.480 3.407 1.00 0.40 C ATOM 334 O CYS A 24 1.967 0.115 4.323 1.00 0.57 O ATOM 335 CB CYS A 24 2.062 0.840 1.401 1.00 0.61 C ATOM 336 SG CYS A 24 3.519 -0.215 1.123 1.00 1.14 S ATOM 0 H CYS A 24 0.121 2.000 2.618 1.00 0.46 H new ATOM 0 HA CYS A 24 0.551 -0.650 1.451 1.00 0.44 H new ATOM 0 HB2 CYS A 24 1.704 1.209 0.440 1.00 0.61 H new ATOM 0 HB3 CYS A 24 2.361 1.710 1.985 1.00 0.61 H new ATOM 341 N ARG A 25 1.114 -1.768 3.506 1.00 0.35 N ATOM 342 CA ARG A 25 1.458 -2.548 4.680 1.00 0.45 C ATOM 343 C ARG A 25 2.590 -3.473 4.332 1.00 0.43 C ATOM 344 O ARG A 25 2.832 -3.909 3.208 1.00 0.56 O ATOM 345 CB ARG A 25 0.226 -3.327 5.148 1.00 0.57 C ATOM 346 CG ARG A 25 0.488 -4.305 6.280 1.00 1.37 C ATOM 347 CD ARG A 25 -0.804 -4.943 6.759 1.00 1.70 C ATOM 348 NE ARG A 25 -0.565 -6.195 7.464 1.00 2.29 N ATOM 349 CZ ARG A 25 -1.530 -6.969 7.943 1.00 2.97 C ATOM 350 NH1 ARG A 25 -2.790 -6.550 7.928 1.00 3.32 N ATOM 351 NH2 ARG A 25 -1.228 -8.148 8.469 1.00 3.76 N ATOM 0 H ARG A 25 0.643 -2.301 2.775 1.00 0.35 H new ATOM 0 HA ARG A 25 1.778 -1.898 5.494 1.00 0.45 H new ATOM 0 HB2 ARG A 25 -0.536 -2.617 5.468 1.00 0.57 H new ATOM 0 HB3 ARG A 25 -0.185 -3.875 4.300 1.00 0.57 H new ATOM 0 HG2 ARG A 25 1.177 -5.080 5.944 1.00 1.37 H new ATOM 0 HG3 ARG A 25 0.971 -3.787 7.109 1.00 1.37 H new ATOM 0 HD2 ARG A 25 -1.328 -4.250 7.418 1.00 1.70 H new ATOM 0 HD3 ARG A 25 -1.456 -5.126 5.905 1.00 1.70 H new ATOM 0 HE ARG A 25 0.401 -6.494 7.597 1.00 2.29 H new ATOM 0 HH11 ARG A 25 -3.017 -5.631 7.548 1.00 3.32 H new ATOM 0 HH12 ARG A 25 -3.530 -7.147 8.297 1.00 3.32 H new ATOM 0 HH21 ARG A 25 -0.257 -8.457 8.504 1.00 3.76 H new ATOM 0 HH22 ARG A 25 -1.967 -8.746 8.838 1.00 3.76 H new ATOM 365 N TYR A 26 3.353 -3.798 5.381 1.00 0.57 N ATOM 366 CA TYR A 26 4.533 -4.662 5.276 1.00 0.66 C ATOM 367 C TYR A 26 4.228 -5.892 4.463 1.00 0.54 C ATOM 368 O TYR A 26 3.682 -6.920 4.876 1.00 0.68 O ATOM 369 CB TYR A 26 5.020 -5.077 6.670 1.00 0.94 C ATOM 370 CG TYR A 26 5.653 -3.961 7.472 1.00 1.57 C ATOM 371 CD1 TYR A 26 4.884 -2.906 7.948 1.00 2.34 C ATOM 372 CD2 TYR A 26 7.015 -3.956 7.746 1.00 2.25 C ATOM 373 CE1 TYR A 26 5.453 -1.879 8.676 1.00 3.40 C ATOM 374 CE2 TYR A 26 7.592 -2.933 8.475 1.00 3.35 C ATOM 375 CZ TYR A 26 6.827 -1.919 8.954 1.00 3.83 C ATOM 376 OH TYR A 26 7.377 -0.873 9.662 1.00 5.02 O ATOM 0 H TYR A 26 3.169 -3.468 6.329 1.00 0.57 H new ATOM 0 HA TYR A 26 5.318 -4.095 4.775 1.00 0.66 H new ATOM 0 HB2 TYR A 26 4.176 -5.477 7.232 1.00 0.94 H new ATOM 0 HB3 TYR A 26 5.743 -5.885 6.562 1.00 0.94 H new ATOM 0 HD1 TYR A 26 3.823 -2.889 7.745 1.00 2.34 H new ATOM 0 HD2 TYR A 26 7.633 -4.764 7.384 1.00 2.25 H new ATOM 0 HE1 TYR A 26 4.848 -1.056 9.026 1.00 3.40 H new ATOM 0 HE2 TYR A 26 8.655 -2.940 8.664 1.00 3.35 H new ATOM 0 HH TYR A 26 8.337 -1.030 9.785 1.00 5.02 H new ATOM 386 N GLY A 27 4.587 -5.776 3.191 1.00 0.43 N ATOM 387 CA GLY A 27 4.404 -6.866 2.262 1.00 0.42 C ATOM 388 C GLY A 27 3.527 -6.482 1.088 1.00 0.34 C ATOM 389 O GLY A 27 3.904 -6.687 -0.068 1.00 0.39 O ATOM 0 H GLY A 27 5.005 -4.938 2.787 1.00 0.43 H new ATOM 0 HA2 GLY A 27 5.376 -7.194 1.894 1.00 0.42 H new ATOM 0 HA3 GLY A 27 3.958 -7.713 2.783 1.00 0.42 H new ATOM 393 N LYS A 28 2.376 -5.887 1.378 1.00 0.32 N ATOM 394 CA LYS A 28 1.396 -5.585 0.344 1.00 0.38 C ATOM 395 C LYS A 28 0.640 -4.334 0.688 1.00 0.29 C ATOM 396 O LYS A 28 0.477 -3.861 1.816 1.00 0.28 O ATOM 397 CB LYS A 28 0.405 -6.747 0.178 1.00 0.60 C ATOM 398 CG LYS A 28 -0.541 -6.923 1.357 1.00 0.68 C ATOM 399 CD LYS A 28 -1.655 -7.911 1.045 1.00 1.17 C ATOM 400 CE LYS A 28 -2.664 -7.992 2.182 1.00 1.65 C ATOM 401 NZ LYS A 28 -3.754 -8.965 1.896 1.00 2.20 N ATOM 0 H LYS A 28 2.100 -5.605 2.318 1.00 0.32 H new ATOM 0 HA LYS A 28 1.932 -5.438 -0.593 1.00 0.38 H new ATOM 0 HB2 LYS A 28 -0.182 -6.584 -0.726 1.00 0.60 H new ATOM 0 HB3 LYS A 28 0.965 -7.671 0.032 1.00 0.60 H new ATOM 0 HG2 LYS A 28 0.020 -7.270 2.225 1.00 0.68 H new ATOM 0 HG3 LYS A 28 -0.974 -5.959 1.623 1.00 0.68 H new ATOM 0 HD2 LYS A 28 -2.162 -7.611 0.128 1.00 1.17 H new ATOM 0 HD3 LYS A 28 -1.228 -8.898 0.865 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -2.152 -8.281 3.100 1.00 1.65 H new ATOM 0 HE3 LYS A 28 -3.095 -7.006 2.354 1.00 1.65 H new ATOM 0 HZ1 LYS A 28 -4.418 -8.988 2.696 1.00 2.20 H new ATOM 0 HZ2 LYS A 28 -4.260 -8.676 1.035 1.00 2.20 H new ATOM 0 HZ3 LYS A 28 -3.347 -9.912 1.757 1.00 2.20 H new ATOM 415 N CYS A 29 0.128 -3.740 -0.373 1.00 0.32 N ATOM 416 CA CYS A 29 -0.743 -2.590 -0.261 1.00 0.33 C ATOM 417 C CYS A 29 -2.158 -3.093 -0.184 1.00 0.34 C ATOM 418 O CYS A 29 -2.579 -4.117 -0.722 1.00 0.52 O ATOM 419 CB CYS A 29 -0.556 -1.668 -1.466 1.00 0.48 C ATOM 420 SG CYS A 29 -1.297 -0.021 -1.265 1.00 0.95 S ATOM 0 H CYS A 29 0.304 -4.041 -1.332 1.00 0.32 H new ATOM 0 HA CYS A 29 -0.505 -2.013 0.632 1.00 0.33 H new ATOM 0 HB2 CYS A 29 0.511 -1.553 -1.660 1.00 0.48 H new ATOM 0 HB3 CYS A 29 -0.990 -2.145 -2.345 1.00 0.48 H new ATOM 425 N LEU A 30 -2.962 -2.346 0.561 1.00 0.32 N ATOM 426 CA LEU A 30 -4.355 -2.712 0.787 1.00 0.38 C ATOM 427 C LEU A 30 -5.185 -1.475 0.993 1.00 0.33 C ATOM 428 O LEU A 30 -4.760 -0.360 1.287 1.00 0.45 O ATOM 429 CB LEU A 30 -4.472 -3.671 1.986 1.00 0.53 C ATOM 430 CG LEU A 30 -3.697 -3.274 3.254 1.00 0.82 C ATOM 431 CD1 LEU A 30 -4.414 -2.180 4.031 1.00 1.35 C ATOM 432 CD2 LEU A 30 -3.472 -4.492 4.135 1.00 1.19 C ATOM 0 H LEU A 30 -2.674 -1.482 1.020 1.00 0.32 H new ATOM 0 HA LEU A 30 -4.734 -3.233 -0.092 1.00 0.38 H new ATOM 0 HB2 LEU A 30 -5.526 -3.767 2.245 1.00 0.53 H new ATOM 0 HB3 LEU A 30 -4.130 -4.657 1.670 1.00 0.53 H new ATOM 0 HG LEU A 30 -2.731 -2.876 2.943 1.00 0.82 H new ATOM 0 HD11 LEU A 30 -3.836 -1.927 4.920 1.00 1.35 H new ATOM 0 HD12 LEU A 30 -4.519 -1.296 3.402 1.00 1.35 H new ATOM 0 HD13 LEU A 30 -5.401 -2.533 4.329 1.00 1.35 H new ATOM 0 HD21 LEU A 30 -2.922 -4.198 5.029 1.00 1.19 H new ATOM 0 HD22 LEU A 30 -4.434 -4.915 4.423 1.00 1.19 H new ATOM 0 HD23 LEU A 30 -2.898 -5.238 3.585 1.00 1.19 H new ATOM 444 N VAL A 31 -6.485 -1.675 0.820 1.00 0.44 N ATOM 445 CA VAL A 31 -7.458 -0.603 0.981 1.00 0.51 C ATOM 446 C VAL A 31 -7.644 -0.300 2.445 1.00 0.58 C ATOM 447 O VAL A 31 -8.116 -1.062 3.290 1.00 0.86 O ATOM 448 CB VAL A 31 -8.816 -0.952 0.328 1.00 0.82 C ATOM 449 CG1 VAL A 31 -8.703 -0.909 -1.187 1.00 1.54 C ATOM 450 CG2 VAL A 31 -9.308 -2.319 0.779 1.00 1.54 C ATOM 0 H VAL A 31 -6.892 -2.575 0.567 1.00 0.44 H new ATOM 0 HA VAL A 31 -7.071 0.279 0.472 1.00 0.51 H new ATOM 0 HB VAL A 31 -9.543 -0.207 0.650 1.00 0.82 H new ATOM 0 HG11 VAL A 31 -9.667 -1.157 -1.631 1.00 1.54 H new ATOM 0 HG12 VAL A 31 -8.405 0.091 -1.501 1.00 1.54 H new ATOM 0 HG13 VAL A 31 -7.955 -1.630 -1.517 1.00 1.54 H new ATOM 0 HG21 VAL A 31 -10.264 -2.537 0.304 1.00 1.54 H new ATOM 0 HG22 VAL A 31 -8.580 -3.079 0.495 1.00 1.54 H new ATOM 0 HG23 VAL A 31 -9.432 -2.322 1.862 1.00 1.54 H new ATOM 460 N GLN A 32 -7.246 0.922 2.788 1.00 0.61 N ATOM 461 CA GLN A 32 -7.254 1.382 4.176 1.00 0.89 C ATOM 462 C GLN A 32 -8.661 1.765 4.578 1.00 1.12 C ATOM 463 O GLN A 32 -9.019 2.844 5.058 1.00 1.44 O ATOM 464 CB GLN A 32 -6.300 2.568 4.332 1.00 1.14 C ATOM 465 CG GLN A 32 -5.953 2.894 5.777 1.00 1.54 C ATOM 466 CD GLN A 32 -4.990 4.062 5.905 1.00 2.11 C ATOM 467 OE1 GLN A 32 -4.172 4.315 5.018 1.00 2.63 O ATOM 468 NE2 GLN A 32 -5.071 4.777 7.015 1.00 2.71 N ATOM 0 H GLN A 32 -6.912 1.616 2.120 1.00 0.61 H new ATOM 0 HA GLN A 32 -6.915 0.579 4.830 1.00 0.89 H new ATOM 0 HB2 GLN A 32 -5.380 2.356 3.787 1.00 1.14 H new ATOM 0 HB3 GLN A 32 -6.750 3.447 3.869 1.00 1.14 H new ATOM 0 HG2 GLN A 32 -6.869 3.123 6.322 1.00 1.54 H new ATOM 0 HG3 GLN A 32 -5.514 2.014 6.247 1.00 1.54 H new ATOM 0 HE21 GLN A 32 -5.761 4.537 7.727 1.00 2.71 H new ATOM 0 HE22 GLN A 32 -4.443 5.568 7.159 1.00 2.71 H new