USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 333 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 LYS NZ :NH3+ 162:sc= 1.28 (180deg=1.15) USER MOD Single : A 6 SER OG : rot 180:sc= 0.349 USER MOD Single : A 7 HIS : no HD1:sc= -0.58 X(o=-0.58,f=-0.17) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0.00612 USER MOD Single : A 13 GLN : amide:sc= 0.338 K(o=0.34,f=-3.9!) USER MOD Single : A 15 SER OG : rot -99:sc= 1.22 USER MOD Single : A 17 ASN : amide:sc= 0.372 K(o=0.37,f=-1.1) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 180:sc= 0.824 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0175 USER MOD Single : A 25 CYS SG : rot -79:sc= -1.15! USER MOD Single : A 27 GLN : amide:sc= -0.0689 X(o=-0.069,f=-0.069) USER MOD Single : A 32 SER OG : rot 53:sc= 1.29 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 170:sc= 0.0919 USER MOD Single : A 36 THR OG1 : rot -130:sc= 0.728 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.127 K(o=-0.13,f=-2!) USER MOD Single : A 47 CYS SG : rot 180:sc= 0.0132 USER MOD ----------------------------------------------------------------- ATOM 55 N LYS A 4 -10.111 3.480 7.173 1.00 3.36 N ATOM 56 CA LYS A 4 -9.889 3.813 5.751 1.00 2.35 C ATOM 57 C LYS A 4 -10.300 2.680 4.806 1.00 2.03 C ATOM 58 O LYS A 4 -10.722 1.615 5.259 1.00 2.46 O ATOM 59 CB LYS A 4 -8.436 4.267 5.548 1.00 1.70 C ATOM 60 CG LYS A 4 -8.197 5.610 6.257 1.00 1.93 C ATOM 61 CD LYS A 4 -7.208 6.546 5.537 1.00 1.75 C ATOM 62 CE LYS A 4 -7.770 7.971 5.607 1.00 2.98 C ATOM 63 NZ LYS A 4 -6.819 8.999 5.128 1.00 3.80 N ATOM 0 HA LYS A 4 -10.543 4.644 5.486 1.00 2.35 H new ATOM 0 HB2 LYS A 4 -7.753 3.513 5.941 1.00 1.70 H new ATOM 0 HB3 LYS A 4 -8.223 4.366 4.484 1.00 1.70 H new ATOM 0 HG2 LYS A 4 -9.152 6.125 6.364 1.00 1.93 H new ATOM 0 HG3 LYS A 4 -7.826 5.414 7.263 1.00 1.93 H new ATOM 0 HD2 LYS A 4 -6.227 6.500 6.009 1.00 1.75 H new ATOM 0 HD3 LYS A 4 -7.078 6.238 4.500 1.00 1.75 H new ATOM 0 HE2 LYS A 4 -8.682 8.024 5.012 1.00 2.98 H new ATOM 0 HE3 LYS A 4 -8.048 8.195 6.637 1.00 2.98 H new ATOM 0 HZ1 LYS A 4 -7.335 9.875 4.911 1.00 3.80 H new ATOM 0 HZ2 LYS A 4 -6.111 9.188 5.866 1.00 3.80 H new ATOM 0 HZ3 LYS A 4 -6.341 8.657 4.270 1.00 3.80 H new ATOM 77 N ALA A 5 -10.227 2.929 3.496 1.00 1.46 N ATOM 78 CA ALA A 5 -10.750 2.028 2.468 1.00 1.13 C ATOM 79 C ALA A 5 -10.123 0.627 2.570 1.00 0.86 C ATOM 80 O ALA A 5 -8.920 0.484 2.806 1.00 0.92 O ATOM 81 CB ALA A 5 -10.538 2.646 1.080 1.00 1.29 C ATOM 0 H ALA A 5 -9.798 3.772 3.116 1.00 1.46 H new ATOM 0 HA ALA A 5 -11.820 1.900 2.629 1.00 1.13 H new ATOM 0 HB1 ALA A 5 -10.929 1.972 0.318 1.00 1.29 H new ATOM 0 HB2 ALA A 5 -11.061 3.600 1.023 1.00 1.29 H new ATOM 0 HB3 ALA A 5 -9.473 2.806 0.912 1.00 1.29 H new ATOM 87 N SER A 6 -10.965 -0.400 2.437 1.00 0.90 N ATOM 88 CA SER A 6 -10.594 -1.766 2.809 1.00 0.98 C ATOM 89 C SER A 6 -9.525 -2.385 1.908 1.00 0.87 C ATOM 90 O SER A 6 -9.301 -1.961 0.771 1.00 0.80 O ATOM 91 CB SER A 6 -11.831 -2.668 2.870 1.00 1.20 C ATOM 92 OG SER A 6 -12.265 -3.021 1.568 1.00 1.25 O ATOM 0 H SER A 6 -11.913 -0.310 2.072 1.00 0.90 H new ATOM 0 HA SER A 6 -10.148 -1.692 3.801 1.00 0.98 H new ATOM 0 HB2 SER A 6 -11.601 -3.570 3.438 1.00 1.20 H new ATOM 0 HB3 SER A 6 -12.634 -2.155 3.399 1.00 1.20 H new ATOM 0 HG SER A 6 -13.054 -3.598 1.632 1.00 1.25 H new ATOM 98 N HIS A 7 -8.918 -3.469 2.396 1.00 1.01 N ATOM 99 CA HIS A 7 -8.005 -4.335 1.636 1.00 1.04 C ATOM 100 C HIS A 7 -8.551 -4.716 0.248 1.00 1.08 C ATOM 101 O HIS A 7 -7.792 -4.759 -0.723 1.00 1.10 O ATOM 102 CB HIS A 7 -7.718 -5.596 2.470 1.00 1.60 C ATOM 103 CG HIS A 7 -8.962 -6.342 2.896 1.00 3.98 C ATOM 104 ND1 HIS A 7 -9.615 -7.329 2.151 1.00 5.90 N ATOM 105 CD2 HIS A 7 -9.685 -6.105 4.027 1.00 4.95 C ATOM 106 CE1 HIS A 7 -10.741 -7.625 2.827 1.00 7.86 C ATOM 107 NE2 HIS A 7 -10.795 -6.913 3.964 1.00 7.32 N ATOM 0 H HIS A 7 -9.050 -3.780 3.358 1.00 1.01 H new ATOM 0 HA HIS A 7 -7.086 -3.778 1.453 1.00 1.04 H new ATOM 0 HB2 HIS A 7 -7.084 -6.267 1.891 1.00 1.60 H new ATOM 0 HB3 HIS A 7 -7.154 -5.312 3.358 1.00 1.60 H new ATOM 0 HD2 HIS A 7 -9.434 -5.416 4.819 1.00 4.95 H new ATOM 0 HE1 HIS A 7 -11.491 -8.331 2.502 1.00 7.86 H new ATOM 0 HE2 HIS A 7 -11.536 -6.963 4.664 1.00 7.32 H new ATOM 115 N LYS A 8 -9.867 -4.943 0.145 1.00 1.34 N ATOM 116 CA LYS A 8 -10.604 -5.233 -1.092 1.00 1.60 C ATOM 117 C LYS A 8 -10.791 -3.986 -1.954 1.00 1.52 C ATOM 118 O LYS A 8 -10.342 -3.966 -3.099 1.00 1.73 O ATOM 119 CB LYS A 8 -11.940 -5.885 -0.718 1.00 1.90 C ATOM 120 CG LYS A 8 -12.836 -6.192 -1.922 1.00 3.33 C ATOM 121 CD LYS A 8 -12.211 -7.151 -2.944 1.00 3.97 C ATOM 122 CE LYS A 8 -13.290 -7.662 -3.905 1.00 5.54 C ATOM 123 NZ LYS A 8 -12.729 -8.608 -4.893 1.00 6.47 N ATOM 0 H LYS A 8 -10.477 -4.929 0.963 1.00 1.34 H new ATOM 0 HA LYS A 8 -10.026 -5.924 -1.705 1.00 1.60 H new ATOM 0 HB2 LYS A 8 -11.743 -6.811 -0.178 1.00 1.90 H new ATOM 0 HB3 LYS A 8 -12.477 -5.226 -0.036 1.00 1.90 H new ATOM 0 HG2 LYS A 8 -13.772 -6.620 -1.564 1.00 3.33 H new ATOM 0 HG3 LYS A 8 -13.085 -5.257 -2.423 1.00 3.33 H new ATOM 0 HD2 LYS A 8 -11.426 -6.641 -3.502 1.00 3.97 H new ATOM 0 HD3 LYS A 8 -11.742 -7.990 -2.430 1.00 3.97 H new ATOM 0 HE2 LYS A 8 -14.081 -8.152 -3.338 1.00 5.54 H new ATOM 0 HE3 LYS A 8 -13.746 -6.819 -4.424 1.00 5.54 H new ATOM 0 HZ1 LYS A 8 -13.485 -8.935 -5.528 1.00 6.47 H new ATOM 0 HZ2 LYS A 8 -11.991 -8.132 -5.450 1.00 6.47 H new ATOM 0 HZ3 LYS A 8 -12.316 -9.424 -4.397 1.00 6.47 H new ATOM 137 N ASP A 9 -11.423 -2.955 -1.399 1.00 1.36 N ATOM 138 CA ASP A 9 -11.761 -1.686 -2.069 1.00 1.43 C ATOM 139 C ASP A 9 -10.529 -0.997 -2.687 1.00 1.45 C ATOM 140 O ASP A 9 -10.558 -0.524 -3.827 1.00 1.72 O ATOM 141 CB ASP A 9 -12.423 -0.783 -1.019 1.00 1.29 C ATOM 142 CG ASP A 9 -13.257 0.375 -1.568 1.00 2.11 C ATOM 143 OD1 ASP A 9 -14.176 0.832 -0.844 1.00 2.65 O ATOM 144 OD2 ASP A 9 -12.994 0.884 -2.678 1.00 3.18 O ATOM 0 H ASP A 9 -11.731 -2.975 -0.427 1.00 1.36 H new ATOM 0 HA ASP A 9 -12.436 -1.883 -2.902 1.00 1.43 H new ATOM 0 HB2 ASP A 9 -13.063 -1.400 -0.388 1.00 1.29 H new ATOM 0 HB3 ASP A 9 -11.644 -0.372 -0.377 1.00 1.29 H new ATOM 149 N ALA A 10 -9.414 -1.005 -1.954 1.00 1.23 N ATOM 150 CA ALA A 10 -8.131 -0.447 -2.376 1.00 1.34 C ATOM 151 C ALA A 10 -7.259 -1.398 -3.220 1.00 1.48 C ATOM 152 O ALA A 10 -6.248 -0.958 -3.773 1.00 1.66 O ATOM 153 CB ALA A 10 -7.383 0.006 -1.122 1.00 1.22 C ATOM 0 H ALA A 10 -9.380 -1.414 -1.020 1.00 1.23 H new ATOM 0 HA ALA A 10 -8.341 0.388 -3.044 1.00 1.34 H new ATOM 0 HB1 ALA A 10 -6.419 0.428 -1.406 1.00 1.22 H new ATOM 0 HB2 ALA A 10 -7.971 0.762 -0.601 1.00 1.22 H new ATOM 0 HB3 ALA A 10 -7.225 -0.848 -0.464 1.00 1.22 H new ATOM 159 N GLY A 11 -7.583 -2.694 -3.302 1.00 1.50 N ATOM 160 CA GLY A 11 -6.730 -3.686 -3.966 1.00 1.73 C ATOM 161 C GLY A 11 -5.339 -3.822 -3.329 1.00 1.84 C ATOM 162 O GLY A 11 -4.348 -3.935 -4.048 1.00 2.19 O ATOM 0 H GLY A 11 -8.441 -3.083 -2.911 1.00 1.50 H new ATOM 0 HA2 GLY A 11 -7.228 -4.655 -3.943 1.00 1.73 H new ATOM 0 HA3 GLY A 11 -6.615 -3.411 -5.015 1.00 1.73 H new ATOM 166 N TYR A 12 -5.257 -3.726 -1.998 1.00 1.67 N ATOM 167 CA TYR A 12 -4.017 -3.820 -1.214 1.00 1.82 C ATOM 168 C TYR A 12 -3.663 -5.295 -0.963 1.00 1.95 C ATOM 169 O TYR A 12 -4.506 -6.064 -0.484 1.00 2.27 O ATOM 170 CB TYR A 12 -4.192 -3.004 0.076 1.00 2.13 C ATOM 171 CG TYR A 12 -3.044 -3.054 1.070 1.00 2.49 C ATOM 172 CD1 TYR A 12 -1.896 -2.258 0.886 1.00 2.94 C ATOM 173 CD2 TYR A 12 -3.158 -3.850 2.227 1.00 3.67 C ATOM 174 CE1 TYR A 12 -0.873 -2.249 1.854 1.00 3.47 C ATOM 175 CE2 TYR A 12 -2.131 -3.853 3.192 1.00 4.05 C ATOM 176 CZ TYR A 12 -0.983 -3.052 3.009 1.00 3.54 C ATOM 177 OH TYR A 12 0.003 -3.056 3.947 1.00 4.10 O ATOM 0 H TYR A 12 -6.080 -3.575 -1.415 1.00 1.67 H new ATOM 0 HA TYR A 12 -3.173 -3.397 -1.759 1.00 1.82 H new ATOM 0 HB2 TYR A 12 -4.360 -1.963 -0.199 1.00 2.13 H new ATOM 0 HB3 TYR A 12 -5.095 -3.351 0.579 1.00 2.13 H new ATOM 0 HD1 TYR A 12 -1.800 -1.651 -0.002 1.00 2.94 H new ATOM 0 HD2 TYR A 12 -4.036 -4.461 2.375 1.00 3.67 H new ATOM 0 HE1 TYR A 12 -0.002 -1.626 1.712 1.00 3.47 H new ATOM 0 HE2 TYR A 12 -2.222 -4.470 4.074 1.00 4.05 H new ATOM 0 HH TYR A 12 -0.240 -3.665 4.675 1.00 4.10 H new ATOM 187 N GLN A 13 -2.442 -5.707 -1.329 1.00 1.81 N ATOM 188 CA GLN A 13 -2.102 -7.121 -1.561 1.00 1.81 C ATOM 189 C GLN A 13 -0.994 -7.687 -0.661 1.00 1.81 C ATOM 190 O GLN A 13 -0.152 -6.969 -0.122 1.00 1.84 O ATOM 191 CB GLN A 13 -1.831 -7.365 -3.058 1.00 1.61 C ATOM 192 CG GLN A 13 -0.661 -6.563 -3.656 1.00 1.24 C ATOM 193 CD GLN A 13 -0.468 -6.820 -5.136 1.00 1.13 C ATOM 194 OE1 GLN A 13 -1.391 -7.076 -5.904 1.00 1.44 O ATOM 195 NE2 GLN A 13 0.761 -6.759 -5.593 1.00 0.93 N ATOM 0 H GLN A 13 -1.659 -5.069 -1.473 1.00 1.81 H new ATOM 0 HA GLN A 13 -2.981 -7.692 -1.261 1.00 1.81 H new ATOM 0 HB2 GLN A 13 -1.635 -8.427 -3.206 1.00 1.61 H new ATOM 0 HB3 GLN A 13 -2.736 -7.127 -3.617 1.00 1.61 H new ATOM 0 HG2 GLN A 13 -0.837 -5.499 -3.497 1.00 1.24 H new ATOM 0 HG3 GLN A 13 0.256 -6.817 -3.125 1.00 1.24 H new ATOM 0 HE21 GLN A 13 1.531 -6.547 -4.959 1.00 0.93 H new ATOM 0 HE22 GLN A 13 0.946 -6.924 -6.582 1.00 0.93 H new ATOM 204 N GLU A 14 -0.990 -9.012 -0.496 1.00 1.94 N ATOM 205 CA GLU A 14 -0.046 -9.776 0.316 1.00 2.06 C ATOM 206 C GLU A 14 1.109 -10.387 -0.506 1.00 1.79 C ATOM 207 O GLU A 14 2.047 -10.959 0.047 1.00 2.01 O ATOM 208 CB GLU A 14 -0.891 -10.808 1.068 1.00 2.67 C ATOM 209 CG GLU A 14 -1.240 -12.063 0.263 1.00 2.81 C ATOM 210 CD GLU A 14 -1.740 -11.896 -1.178 1.00 3.48 C ATOM 211 OE1 GLU A 14 -2.653 -11.081 -1.446 1.00 4.68 O ATOM 212 OE2 GLU A 14 -1.205 -12.583 -2.083 1.00 3.93 O ATOM 0 H GLU A 14 -1.681 -9.609 -0.949 1.00 1.94 H new ATOM 0 HA GLU A 14 0.483 -9.133 1.019 1.00 2.06 H new ATOM 0 HB2 GLU A 14 -0.355 -11.109 1.968 1.00 2.67 H new ATOM 0 HB3 GLU A 14 -1.817 -10.332 1.392 1.00 2.67 H new ATOM 0 HG2 GLU A 14 -0.353 -12.695 0.234 1.00 2.81 H new ATOM 0 HG3 GLU A 14 -2.003 -12.610 0.817 1.00 2.81 H new ATOM 219 N SER A 15 1.020 -10.278 -1.832 1.00 1.63 N ATOM 220 CA SER A 15 1.973 -10.777 -2.834 1.00 1.98 C ATOM 221 C SER A 15 2.727 -9.615 -3.493 1.00 1.49 C ATOM 222 O SER A 15 2.271 -8.470 -3.418 1.00 1.12 O ATOM 223 CB SER A 15 1.259 -11.630 -3.897 1.00 2.76 C ATOM 224 OG SER A 15 -0.102 -11.269 -4.057 1.00 2.95 O ATOM 0 H SER A 15 0.227 -9.807 -2.268 1.00 1.63 H new ATOM 0 HA SER A 15 2.697 -11.410 -2.322 1.00 1.98 H new ATOM 0 HB2 SER A 15 1.775 -11.522 -4.851 1.00 2.76 H new ATOM 0 HB3 SER A 15 1.322 -12.682 -3.617 1.00 2.76 H new ATOM 0 HG SER A 15 -0.667 -11.895 -3.558 1.00 2.95 H new ATOM 230 N PRO A 16 3.877 -9.865 -4.143 1.00 2.09 N ATOM 231 CA PRO A 16 4.672 -8.807 -4.759 1.00 1.99 C ATOM 232 C PRO A 16 4.029 -8.257 -6.043 1.00 1.28 C ATOM 233 O PRO A 16 3.248 -8.951 -6.706 1.00 1.57 O ATOM 234 CB PRO A 16 6.046 -9.435 -5.004 1.00 2.98 C ATOM 235 CG PRO A 16 5.749 -10.925 -5.182 1.00 3.94 C ATOM 236 CD PRO A 16 4.521 -11.163 -4.304 1.00 3.23 C ATOM 0 HA PRO A 16 4.745 -7.932 -4.114 1.00 1.99 H new ATOM 0 HB2 PRO A 16 6.524 -9.015 -5.889 1.00 2.98 H new ATOM 0 HB3 PRO A 16 6.719 -9.260 -4.165 1.00 2.98 H new ATOM 0 HG2 PRO A 16 5.548 -11.170 -6.225 1.00 3.94 H new ATOM 0 HG3 PRO A 16 6.591 -11.541 -4.866 1.00 3.94 H new ATOM 0 HD2 PRO A 16 3.843 -11.879 -4.769 1.00 3.23 H new ATOM 0 HD3 PRO A 16 4.808 -11.577 -3.338 1.00 3.23 H new ATOM 244 N ASN A 17 4.385 -7.023 -6.419 1.00 1.15 N ATOM 245 CA ASN A 17 4.244 -6.502 -7.786 1.00 1.02 C ATOM 246 C ASN A 17 5.651 -6.215 -8.354 1.00 1.23 C ATOM 247 O ASN A 17 6.048 -5.060 -8.527 1.00 1.53 O ATOM 248 CB ASN A 17 3.304 -5.280 -7.840 1.00 1.24 C ATOM 249 CG ASN A 17 3.060 -4.786 -9.266 1.00 1.36 C ATOM 250 OD1 ASN A 17 3.433 -5.402 -10.260 1.00 1.52 O ATOM 251 ND2 ASN A 17 2.394 -3.669 -9.414 1.00 1.72 N ATOM 0 H ASN A 17 4.787 -6.345 -5.771 1.00 1.15 H new ATOM 0 HA ASN A 17 3.767 -7.250 -8.419 1.00 1.02 H new ATOM 0 HB2 ASN A 17 2.350 -5.540 -7.382 1.00 1.24 H new ATOM 0 HB3 ASN A 17 3.732 -4.471 -7.248 1.00 1.24 H new ATOM 0 HD21 ASN A 17 2.189 -3.317 -10.349 1.00 1.72 H new ATOM 0 HD22 ASN A 17 2.080 -3.150 -8.594 1.00 1.72 H new ATOM 258 N GLY A 18 6.458 -7.264 -8.533 1.00 1.30 N ATOM 259 CA GLY A 18 7.880 -7.153 -8.846 1.00 1.53 C ATOM 260 C GLY A 18 8.618 -6.318 -7.800 1.00 1.66 C ATOM 261 O GLY A 18 8.655 -6.675 -6.617 1.00 1.79 O ATOM 0 H GLY A 18 6.134 -8.229 -8.463 1.00 1.30 H new ATOM 0 HA2 GLY A 18 8.322 -8.148 -8.897 1.00 1.53 H new ATOM 0 HA3 GLY A 18 8.003 -6.699 -9.829 1.00 1.53 H new ATOM 265 N ALA A 19 9.164 -5.184 -8.240 1.00 1.90 N ATOM 266 CA ALA A 19 9.861 -4.193 -7.416 1.00 2.20 C ATOM 267 C ALA A 19 9.010 -2.961 -7.015 1.00 1.81 C ATOM 268 O ALA A 19 9.540 -2.036 -6.389 1.00 1.92 O ATOM 269 CB ALA A 19 11.153 -3.811 -8.149 1.00 3.01 C ATOM 0 H ALA A 19 9.132 -4.918 -9.224 1.00 1.90 H new ATOM 0 HA ALA A 19 10.086 -4.647 -6.451 1.00 2.20 H new ATOM 0 HB1 ALA A 19 11.699 -3.072 -7.562 1.00 3.01 H new ATOM 0 HB2 ALA A 19 11.772 -4.698 -8.282 1.00 3.01 H new ATOM 0 HB3 ALA A 19 10.907 -3.390 -9.124 1.00 3.01 H new ATOM 275 N LYS A 20 7.706 -2.909 -7.338 1.00 1.49 N ATOM 276 CA LYS A 20 6.794 -1.833 -6.896 1.00 1.33 C ATOM 277 C LYS A 20 6.209 -2.131 -5.512 1.00 1.16 C ATOM 278 O LYS A 20 5.761 -3.251 -5.251 1.00 1.33 O ATOM 279 CB LYS A 20 5.674 -1.611 -7.927 1.00 1.36 C ATOM 280 CG LYS A 20 6.194 -1.032 -9.257 1.00 1.66 C ATOM 281 CD LYS A 20 5.884 -1.937 -10.453 1.00 1.52 C ATOM 282 CE LYS A 20 6.394 -1.276 -11.738 1.00 1.91 C ATOM 283 NZ LYS A 20 6.346 -2.210 -12.885 1.00 2.45 N ATOM 0 H LYS A 20 7.250 -3.615 -7.916 1.00 1.49 H new ATOM 0 HA LYS A 20 7.376 -0.915 -6.818 1.00 1.33 H new ATOM 0 HB2 LYS A 20 5.171 -2.559 -8.120 1.00 1.36 H new ATOM 0 HB3 LYS A 20 4.929 -0.935 -7.508 1.00 1.36 H new ATOM 0 HG2 LYS A 20 5.747 -0.052 -9.422 1.00 1.66 H new ATOM 0 HG3 LYS A 20 7.272 -0.883 -9.188 1.00 1.66 H new ATOM 0 HD2 LYS A 20 6.357 -2.910 -10.319 1.00 1.52 H new ATOM 0 HD3 LYS A 20 4.810 -2.111 -10.522 1.00 1.52 H new ATOM 0 HE2 LYS A 20 5.791 -0.395 -11.959 1.00 1.91 H new ATOM 0 HE3 LYS A 20 7.418 -0.932 -11.590 1.00 1.91 H new ATOM 0 HZ1 LYS A 20 6.698 -1.731 -13.738 1.00 2.45 H new ATOM 0 HZ2 LYS A 20 6.941 -3.039 -12.683 1.00 2.45 H new ATOM 0 HZ3 LYS A 20 5.365 -2.518 -13.041 1.00 2.45 H new ATOM 297 N ARG A 21 6.193 -1.131 -4.622 1.00 0.94 N ATOM 298 CA ARG A 21 5.615 -1.222 -3.265 1.00 0.90 C ATOM 299 C ARG A 21 5.122 0.142 -2.770 1.00 0.80 C ATOM 300 O ARG A 21 5.427 1.156 -3.389 1.00 1.06 O ATOM 301 CB ARG A 21 6.653 -1.850 -2.310 1.00 1.31 C ATOM 302 CG ARG A 21 7.673 -0.843 -1.753 1.00 1.32 C ATOM 303 CD ARG A 21 8.705 -1.522 -0.848 1.00 1.79 C ATOM 304 NE ARG A 21 9.458 -0.527 -0.064 1.00 2.18 N ATOM 305 CZ ARG A 21 10.674 -0.079 -0.333 1.00 2.76 C ATOM 306 NH1 ARG A 21 11.273 -0.301 -1.468 1.00 3.20 N ATOM 307 NH2 ARG A 21 11.307 0.614 0.558 1.00 3.17 N ATOM 0 H ARG A 21 6.589 -0.213 -4.825 1.00 0.94 H new ATOM 0 HA ARG A 21 4.737 -1.867 -3.293 1.00 0.90 H new ATOM 0 HB2 ARG A 21 6.129 -2.320 -1.478 1.00 1.31 H new ATOM 0 HB3 ARG A 21 7.187 -2.640 -2.838 1.00 1.31 H new ATOM 0 HG2 ARG A 21 8.184 -0.348 -2.579 1.00 1.32 H new ATOM 0 HG3 ARG A 21 7.150 -0.069 -1.191 1.00 1.32 H new ATOM 0 HD2 ARG A 21 8.202 -2.216 -0.174 1.00 1.79 H new ATOM 0 HD3 ARG A 21 9.394 -2.110 -1.454 1.00 1.79 H new ATOM 0 HE ARG A 21 8.999 -0.148 0.764 1.00 2.18 H new ATOM 0 HH11 ARG A 21 10.804 -0.841 -2.195 1.00 3.20 H new ATOM 0 HH12 ARG A 21 12.211 0.065 -1.630 1.00 3.20 H new ATOM 0 HH21 ARG A 21 10.868 0.810 1.458 1.00 3.17 H new ATOM 0 HH22 ARG A 21 12.245 0.964 0.361 1.00 3.17 H new ATOM 321 N CYS A 22 4.448 0.189 -1.621 1.00 0.75 N ATOM 322 CA CYS A 22 4.030 1.417 -0.932 1.00 0.90 C ATOM 323 C CYS A 22 5.120 2.503 -0.860 1.00 1.34 C ATOM 324 O CYS A 22 4.934 3.617 -1.347 1.00 1.87 O ATOM 325 CB CYS A 22 3.574 0.968 0.456 1.00 0.90 C ATOM 326 SG CYS A 22 2.108 -0.090 0.272 1.00 0.68 S ATOM 0 H CYS A 22 4.166 -0.656 -1.124 1.00 0.75 H new ATOM 0 HA CYS A 22 3.232 1.906 -1.491 1.00 0.90 H new ATOM 0 HB2 CYS A 22 4.373 0.423 0.958 1.00 0.90 H new ATOM 0 HB3 CYS A 22 3.340 1.834 1.076 1.00 0.90 H new ATOM 0 HG CYS A 22 1.707 -0.484 1.444 1.00 0.68 H new ATOM 331 N GLY A 23 6.311 2.167 -0.352 1.00 1.41 N ATOM 332 CA GLY A 23 7.478 3.067 -0.327 1.00 1.82 C ATOM 333 C GLY A 23 7.793 3.772 -1.659 1.00 1.99 C ATOM 334 O GLY A 23 8.243 4.918 -1.651 1.00 2.74 O ATOM 0 H GLY A 23 6.498 1.252 0.059 1.00 1.41 H new ATOM 0 HA2 GLY A 23 7.314 3.827 0.437 1.00 1.82 H new ATOM 0 HA3 GLY A 23 8.353 2.492 -0.023 1.00 1.82 H new ATOM 338 N THR A 24 7.459 3.159 -2.801 1.00 1.70 N ATOM 339 CA THR A 24 7.770 3.646 -4.158 1.00 2.13 C ATOM 340 C THR A 24 6.524 3.932 -5.022 1.00 2.11 C ATOM 341 O THR A 24 6.649 4.189 -6.224 1.00 2.50 O ATOM 342 CB THR A 24 8.769 2.696 -4.850 1.00 2.58 C ATOM 343 OG1 THR A 24 8.234 1.414 -5.103 1.00 3.64 O ATOM 344 CG2 THR A 24 10.012 2.458 -3.985 1.00 2.97 C ATOM 0 H THR A 24 6.946 2.278 -2.810 1.00 1.70 H new ATOM 0 HA THR A 24 8.245 4.621 -4.045 1.00 2.13 H new ATOM 0 HB THR A 24 9.011 3.198 -5.786 1.00 2.58 H new ATOM 0 HG1 THR A 24 8.911 0.858 -5.543 1.00 3.64 H new ATOM 0 HG21 THR A 24 10.693 1.784 -4.505 1.00 2.97 H new ATOM 0 HG22 THR A 24 10.513 3.408 -3.799 1.00 2.97 H new ATOM 0 HG23 THR A 24 9.715 2.012 -3.036 1.00 2.97 H new ATOM 352 N CYS A 25 5.323 3.945 -4.420 1.00 1.96 N ATOM 353 CA CYS A 25 4.036 4.110 -5.106 1.00 2.12 C ATOM 354 C CYS A 25 3.807 5.539 -5.623 1.00 2.73 C ATOM 355 O CYS A 25 3.869 5.792 -6.826 1.00 4.53 O ATOM 356 CB CYS A 25 2.909 3.633 -4.166 1.00 1.89 C ATOM 357 SG CYS A 25 2.430 4.697 -2.760 1.00 0.85 S ATOM 0 H CYS A 25 5.221 3.837 -3.411 1.00 1.96 H new ATOM 0 HA CYS A 25 4.039 3.493 -6.004 1.00 2.12 H new ATOM 0 HB2 CYS A 25 2.019 3.468 -4.774 1.00 1.89 H new ATOM 0 HB3 CYS A 25 3.203 2.664 -3.762 1.00 1.89 H new ATOM 0 HG CYS A 25 3.284 4.547 -1.791 1.00 0.85 H new ATOM 362 N ARG A 26 3.512 6.456 -4.697 1.00 1.53 N ATOM 363 CA ARG A 26 3.141 7.859 -4.940 1.00 1.94 C ATOM 364 C ARG A 26 3.336 8.773 -3.723 1.00 1.75 C ATOM 365 O ARG A 26 3.831 9.883 -3.897 1.00 2.30 O ATOM 366 CB ARG A 26 1.689 7.923 -5.473 1.00 2.29 C ATOM 367 CG ARG A 26 0.623 7.303 -4.548 1.00 3.68 C ATOM 368 CD ARG A 26 -0.736 7.163 -5.239 1.00 4.60 C ATOM 369 NE ARG A 26 -1.721 6.542 -4.330 1.00 6.45 N ATOM 370 CZ ARG A 26 -2.618 7.152 -3.580 1.00 7.39 C ATOM 371 NH1 ARG A 26 -2.719 8.444 -3.485 1.00 7.00 N ATOM 372 NH2 ARG A 26 -3.466 6.452 -2.898 1.00 9.22 N ATOM 0 H ARG A 26 3.525 6.230 -3.702 1.00 1.53 H new ATOM 0 HA ARG A 26 3.826 8.247 -5.693 1.00 1.94 H new ATOM 0 HB2 ARG A 26 1.430 8.967 -5.651 1.00 2.29 H new ATOM 0 HB3 ARG A 26 1.650 7.416 -6.437 1.00 2.29 H new ATOM 0 HG2 ARG A 26 0.961 6.322 -4.214 1.00 3.68 H new ATOM 0 HG3 ARG A 26 0.513 7.922 -3.658 1.00 3.68 H new ATOM 0 HD2 ARG A 26 -1.092 8.144 -5.554 1.00 4.60 H new ATOM 0 HD3 ARG A 26 -0.631 6.557 -6.139 1.00 4.60 H new ATOM 0 HE ARG A 26 -1.706 5.524 -4.276 1.00 6.45 H new ATOM 0 HH11 ARG A 26 -2.082 9.045 -4.008 1.00 7.00 H new ATOM 0 HH12 ARG A 26 -3.435 8.857 -2.887 1.00 7.00 H new ATOM 0 HH21 ARG A 26 -3.439 5.433 -2.942 1.00 9.22 H new ATOM 0 HH22 ARG A 26 -4.162 6.919 -2.316 1.00 9.22 H new ATOM 386 N GLN A 27 2.946 8.350 -2.511 1.00 1.40 N ATOM 387 CA GLN A 27 2.848 9.271 -1.357 1.00 1.95 C ATOM 388 C GLN A 27 3.037 8.612 0.035 1.00 1.76 C ATOM 389 O GLN A 27 2.808 9.264 1.057 1.00 2.41 O ATOM 390 CB GLN A 27 1.507 10.045 -1.474 1.00 2.68 C ATOM 391 CG GLN A 27 1.434 11.425 -0.784 1.00 3.88 C ATOM 392 CD GLN A 27 2.467 12.430 -1.295 1.00 5.10 C ATOM 393 OE1 GLN A 27 2.362 12.994 -2.380 1.00 5.27 O ATOM 394 NE2 GLN A 27 3.502 12.708 -0.536 1.00 6.74 N ATOM 0 H GLN A 27 2.694 7.384 -2.300 1.00 1.40 H new ATOM 0 HA GLN A 27 3.693 9.957 -1.409 1.00 1.95 H new ATOM 0 HB2 GLN A 27 1.286 10.183 -2.532 1.00 2.68 H new ATOM 0 HB3 GLN A 27 0.716 9.418 -1.062 1.00 2.68 H new ATOM 0 HG2 GLN A 27 0.436 11.840 -0.928 1.00 3.88 H new ATOM 0 HG3 GLN A 27 1.572 11.291 0.289 1.00 3.88 H new ATOM 0 HE21 GLN A 27 3.608 12.250 0.369 1.00 6.74 H new ATOM 0 HE22 GLN A 27 4.200 13.382 -0.852 1.00 6.74 H new ATOM 403 N PHE A 28 3.469 7.347 0.128 1.00 1.32 N ATOM 404 CA PHE A 28 3.695 6.662 1.417 1.00 1.21 C ATOM 405 C PHE A 28 4.752 7.355 2.290 1.00 1.80 C ATOM 406 O PHE A 28 5.781 7.811 1.782 1.00 3.72 O ATOM 407 CB PHE A 28 4.142 5.216 1.183 1.00 1.01 C ATOM 408 CG PHE A 28 4.281 4.386 2.451 1.00 1.04 C ATOM 409 CD1 PHE A 28 3.132 3.959 3.141 1.00 1.25 C ATOM 410 CD2 PHE A 28 5.555 4.060 2.958 1.00 2.21 C ATOM 411 CE1 PHE A 28 3.253 3.215 4.329 1.00 1.30 C ATOM 412 CE2 PHE A 28 5.675 3.300 4.136 1.00 2.47 C ATOM 413 CZ PHE A 28 4.524 2.877 4.822 1.00 1.54 C ATOM 0 H PHE A 28 3.673 6.766 -0.685 1.00 1.32 H new ATOM 0 HA PHE A 28 2.742 6.696 1.944 1.00 1.21 H new ATOM 0 HB2 PHE A 28 3.425 4.730 0.522 1.00 1.01 H new ATOM 0 HB3 PHE A 28 5.100 5.225 0.663 1.00 1.01 H new ATOM 0 HD1 PHE A 28 2.153 4.203 2.757 1.00 1.25 H new ATOM 0 HD2 PHE A 28 6.442 4.395 2.441 1.00 2.21 H new ATOM 0 HE1 PHE A 28 2.367 2.903 4.863 1.00 1.30 H new ATOM 0 HE2 PHE A 28 6.653 3.041 4.514 1.00 2.47 H new ATOM 0 HZ PHE A 28 4.616 2.293 5.726 1.00 1.54 H new ATOM 423 N ARG A 29 4.528 7.362 3.609 1.00 1.00 N ATOM 424 CA ARG A 29 5.469 7.844 4.627 1.00 1.45 C ATOM 425 C ARG A 29 5.694 6.748 5.690 1.00 1.31 C ATOM 426 O ARG A 29 4.738 6.377 6.376 1.00 1.30 O ATOM 427 CB ARG A 29 4.916 9.160 5.212 1.00 1.94 C ATOM 428 CG ARG A 29 5.803 9.821 6.278 1.00 3.03 C ATOM 429 CD ARG A 29 7.124 10.318 5.682 1.00 4.15 C ATOM 430 NE ARG A 29 7.938 11.026 6.682 1.00 5.61 N ATOM 431 CZ ARG A 29 9.006 11.757 6.430 1.00 6.51 C ATOM 432 NH1 ARG A 29 9.443 11.993 5.227 1.00 6.33 N ATOM 433 NH2 ARG A 29 9.644 12.283 7.426 1.00 7.96 N ATOM 0 H ARG A 29 3.655 7.020 4.011 1.00 1.00 H new ATOM 0 HA ARG A 29 6.448 8.057 4.198 1.00 1.45 H new ATOM 0 HB2 ARG A 29 4.766 9.868 4.397 1.00 1.94 H new ATOM 0 HB3 ARG A 29 3.936 8.963 5.648 1.00 1.94 H new ATOM 0 HG2 ARG A 29 5.269 10.657 6.729 1.00 3.03 H new ATOM 0 HG3 ARG A 29 6.009 9.107 7.075 1.00 3.03 H new ATOM 0 HD2 ARG A 29 7.687 9.472 5.287 1.00 4.15 H new ATOM 0 HD3 ARG A 29 6.918 10.983 4.843 1.00 4.15 H new ATOM 0 HE ARG A 29 7.651 10.944 7.657 1.00 5.61 H new ATOM 0 HH11 ARG A 29 8.953 11.605 4.421 1.00 6.33 H new ATOM 0 HH12 ARG A 29 10.275 12.566 5.090 1.00 6.33 H new ATOM 0 HH21 ARG A 29 9.318 12.128 8.380 1.00 7.96 H new ATOM 0 HH22 ARG A 29 10.473 12.853 7.257 1.00 7.96 H new ATOM 447 N PRO A 30 6.924 6.222 5.856 1.00 1.37 N ATOM 448 CA PRO A 30 7.231 5.247 6.903 1.00 1.30 C ATOM 449 C PRO A 30 7.025 5.825 8.318 1.00 1.19 C ATOM 450 O PRO A 30 7.225 7.032 8.507 1.00 1.38 O ATOM 451 CB PRO A 30 8.691 4.825 6.678 1.00 1.64 C ATOM 452 CG PRO A 30 8.962 5.183 5.218 1.00 1.97 C ATOM 453 CD PRO A 30 8.090 6.414 5.008 1.00 1.68 C ATOM 0 HA PRO A 30 6.555 4.394 6.841 1.00 1.30 H new ATOM 0 HB2 PRO A 30 9.367 5.354 7.350 1.00 1.64 H new ATOM 0 HB3 PRO A 30 8.830 3.759 6.860 1.00 1.64 H new ATOM 0 HG2 PRO A 30 10.016 5.399 5.043 1.00 1.97 H new ATOM 0 HG3 PRO A 30 8.686 4.372 4.544 1.00 1.97 H new ATOM 0 HD2 PRO A 30 8.626 7.324 5.279 1.00 1.68 H new ATOM 0 HD3 PRO A 30 7.801 6.515 3.962 1.00 1.68 H new ATOM 461 N PRO A 31 6.672 4.999 9.322 1.00 1.03 N ATOM 462 CA PRO A 31 6.557 3.538 9.246 1.00 1.07 C ATOM 463 C PRO A 31 5.218 2.991 8.717 1.00 0.97 C ATOM 464 O PRO A 31 5.195 1.838 8.287 1.00 1.18 O ATOM 465 CB PRO A 31 6.800 3.055 10.680 1.00 1.19 C ATOM 466 CG PRO A 31 6.234 4.197 11.519 1.00 1.04 C ATOM 467 CD PRO A 31 6.651 5.422 10.717 1.00 1.06 C ATOM 0 HA PRO A 31 7.276 3.169 8.514 1.00 1.07 H new ATOM 0 HB2 PRO A 31 6.290 2.113 10.882 1.00 1.19 H new ATOM 0 HB3 PRO A 31 7.859 2.893 10.879 1.00 1.19 H new ATOM 0 HG2 PRO A 31 5.151 4.128 11.623 1.00 1.04 H new ATOM 0 HG3 PRO A 31 6.651 4.208 12.526 1.00 1.04 H new ATOM 0 HD2 PRO A 31 5.950 6.243 10.865 1.00 1.06 H new ATOM 0 HD3 PRO A 31 7.632 5.779 11.031 1.00 1.06 H new ATOM 475 N SER A 32 4.101 3.733 8.756 1.00 0.89 N ATOM 476 CA SER A 32 2.769 3.149 8.475 1.00 1.12 C ATOM 477 C SER A 32 1.749 4.088 7.806 1.00 1.15 C ATOM 478 O SER A 32 0.559 3.772 7.771 1.00 1.53 O ATOM 479 CB SER A 32 2.195 2.551 9.771 1.00 1.51 C ATOM 480 OG SER A 32 1.250 1.522 9.506 1.00 2.38 O ATOM 0 H SER A 32 4.086 4.729 8.976 1.00 0.89 H new ATOM 0 HA SER A 32 2.940 2.377 7.725 1.00 1.12 H new ATOM 0 HB2 SER A 32 3.008 2.151 10.377 1.00 1.51 H new ATOM 0 HB3 SER A 32 1.720 3.339 10.355 1.00 1.51 H new ATOM 0 HG SER A 32 1.649 0.859 8.905 1.00 2.38 H new ATOM 486 N SER A 33 2.168 5.231 7.255 1.00 1.10 N ATOM 487 CA SER A 33 1.239 6.225 6.697 1.00 1.42 C ATOM 488 C SER A 33 1.093 6.116 5.175 1.00 1.41 C ATOM 489 O SER A 33 1.717 6.859 4.406 1.00 2.23 O ATOM 490 CB SER A 33 1.634 7.636 7.130 1.00 1.81 C ATOM 491 OG SER A 33 1.518 7.785 8.535 1.00 2.04 O ATOM 0 H SER A 33 3.151 5.494 7.182 1.00 1.10 H new ATOM 0 HA SER A 33 0.253 6.006 7.106 1.00 1.42 H new ATOM 0 HB2 SER A 33 2.659 7.842 6.822 1.00 1.81 H new ATOM 0 HB3 SER A 33 0.998 8.366 6.629 1.00 1.81 H new ATOM 0 HG SER A 33 1.777 8.695 8.790 1.00 2.04 H new ATOM 497 N CYS A 34 0.189 5.231 4.743 1.00 0.86 N ATOM 498 CA CYS A 34 -0.545 5.402 3.483 1.00 0.61 C ATOM 499 C CYS A 34 -1.700 6.388 3.705 1.00 0.64 C ATOM 500 O CYS A 34 -2.246 6.456 4.806 1.00 0.99 O ATOM 501 CB CYS A 34 -1.065 4.056 2.969 1.00 0.53 C ATOM 502 SG CYS A 34 -2.015 4.347 1.458 1.00 0.50 S ATOM 0 H CYS A 34 -0.054 4.381 5.252 1.00 0.86 H new ATOM 0 HA CYS A 34 0.128 5.803 2.725 1.00 0.61 H new ATOM 0 HB2 CYS A 34 -0.234 3.380 2.769 1.00 0.53 H new ATOM 0 HB3 CYS A 34 -1.690 3.578 3.723 1.00 0.53 H new ATOM 0 HG CYS A 34 -2.284 3.210 0.889 1.00 0.50 H new ATOM 507 N ILE A 35 -2.084 7.138 2.673 1.00 0.66 N ATOM 508 CA ILE A 35 -3.162 8.134 2.767 1.00 0.89 C ATOM 509 C ILE A 35 -4.552 7.564 2.444 1.00 1.05 C ATOM 510 O ILE A 35 -5.550 8.198 2.785 1.00 1.50 O ATOM 511 CB ILE A 35 -2.829 9.407 1.964 1.00 1.21 C ATOM 512 CG1 ILE A 35 -2.646 9.126 0.457 1.00 2.13 C ATOM 513 CG2 ILE A 35 -1.587 10.086 2.577 1.00 2.15 C ATOM 514 CD1 ILE A 35 -2.475 10.415 -0.350 1.00 3.08 C ATOM 0 H ILE A 35 -1.660 7.076 1.747 1.00 0.66 H new ATOM 0 HA ILE A 35 -3.221 8.427 3.815 1.00 0.89 H new ATOM 0 HB ILE A 35 -3.678 10.088 2.033 1.00 1.21 H new ATOM 0 HG12 ILE A 35 -1.774 8.488 0.310 1.00 2.13 H new ATOM 0 HG13 ILE A 35 -3.510 8.576 0.083 1.00 2.13 H new ATOM 0 HG21 ILE A 35 -1.348 10.987 2.012 1.00 2.15 H new ATOM 0 HG22 ILE A 35 -1.792 10.352 3.614 1.00 2.15 H new ATOM 0 HG23 ILE A 35 -0.741 9.399 2.539 1.00 2.15 H new ATOM 0 HD11 ILE A 35 -2.349 10.170 -1.405 1.00 3.08 H new ATOM 0 HD12 ILE A 35 -3.358 11.042 -0.226 1.00 3.08 H new ATOM 0 HD13 ILE A 35 -1.596 10.952 0.005 1.00 3.08 H new ATOM 526 N THR A 36 -4.648 6.370 1.845 1.00 1.05 N ATOM 527 CA THR A 36 -5.921 5.840 1.314 1.00 1.49 C ATOM 528 C THR A 36 -6.421 4.573 2.013 1.00 1.34 C ATOM 529 O THR A 36 -7.636 4.408 2.130 1.00 1.72 O ATOM 530 CB THR A 36 -5.798 5.587 -0.198 1.00 1.82 C ATOM 531 OG1 THR A 36 -5.353 6.757 -0.846 1.00 2.23 O ATOM 532 CG2 THR A 36 -7.111 5.198 -0.876 1.00 2.52 C ATOM 0 H THR A 36 -3.854 5.744 1.713 1.00 1.05 H new ATOM 0 HA THR A 36 -6.667 6.608 1.517 1.00 1.49 H new ATOM 0 HB THR A 36 -5.098 4.756 -0.287 1.00 1.82 H new ATOM 0 HG1 THR A 36 -5.937 6.951 -1.608 1.00 2.23 H new ATOM 0 HG21 THR A 36 -6.937 5.038 -1.940 1.00 2.52 H new ATOM 0 HG22 THR A 36 -7.494 4.281 -0.428 1.00 2.52 H new ATOM 0 HG23 THR A 36 -7.840 5.998 -0.744 1.00 2.52 H new ATOM 540 N VAL A 37 -5.531 3.680 2.469 1.00 0.87 N ATOM 541 CA VAL A 37 -5.913 2.298 2.841 1.00 0.69 C ATOM 542 C VAL A 37 -6.004 2.042 4.352 1.00 0.81 C ATOM 543 O VAL A 37 -5.427 2.766 5.167 1.00 1.01 O ATOM 544 CB VAL A 37 -5.042 1.243 2.124 1.00 0.64 C ATOM 545 CG1 VAL A 37 -4.838 1.593 0.643 1.00 2.19 C ATOM 546 CG2 VAL A 37 -3.665 1.043 2.756 1.00 2.45 C ATOM 0 H VAL A 37 -4.539 3.884 2.591 1.00 0.87 H new ATOM 0 HA VAL A 37 -6.936 2.186 2.480 1.00 0.69 H new ATOM 0 HB VAL A 37 -5.602 0.314 2.227 1.00 0.64 H new ATOM 0 HG11 VAL A 37 -4.221 0.829 0.170 1.00 2.19 H new ATOM 0 HG12 VAL A 37 -5.806 1.638 0.143 1.00 2.19 H new ATOM 0 HG13 VAL A 37 -4.343 2.561 0.563 1.00 2.19 H new ATOM 0 HG21 VAL A 37 -3.114 0.287 2.196 1.00 2.45 H new ATOM 0 HG22 VAL A 37 -3.115 1.984 2.734 1.00 2.45 H new ATOM 0 HG23 VAL A 37 -3.783 0.715 3.789 1.00 2.45 H new ATOM 556 N GLU A 38 -6.751 0.999 4.725 1.00 0.88 N ATOM 557 CA GLU A 38 -6.934 0.502 6.098 1.00 1.16 C ATOM 558 C GLU A 38 -5.615 0.243 6.868 1.00 1.12 C ATOM 559 O GLU A 38 -4.671 -0.368 6.358 1.00 1.06 O ATOM 560 CB GLU A 38 -7.801 -0.779 6.067 1.00 1.43 C ATOM 561 CG GLU A 38 -7.263 -1.867 5.134 1.00 3.06 C ATOM 562 CD GLU A 38 -7.944 -3.198 5.442 1.00 4.64 C ATOM 563 OE1 GLU A 38 -7.255 -4.202 5.758 1.00 6.01 O ATOM 564 OE2 GLU A 38 -9.189 -3.246 5.349 1.00 5.09 O ATOM 0 H GLU A 38 -7.273 0.447 4.044 1.00 0.88 H new ATOM 0 HA GLU A 38 -7.436 1.297 6.649 1.00 1.16 H new ATOM 0 HB2 GLU A 38 -7.873 -1.182 7.077 1.00 1.43 H new ATOM 0 HB3 GLU A 38 -8.812 -0.515 5.757 1.00 1.43 H new ATOM 0 HG2 GLU A 38 -7.442 -1.589 4.095 1.00 3.06 H new ATOM 0 HG3 GLU A 38 -6.184 -1.963 5.257 1.00 3.06 H new ATOM 571 N SER A 39 -5.561 0.644 8.143 1.00 1.34 N ATOM 572 CA SER A 39 -4.441 0.334 9.046 1.00 1.78 C ATOM 573 C SER A 39 -4.445 -1.132 9.537 1.00 2.51 C ATOM 574 O SER A 39 -5.521 -1.728 9.646 1.00 3.14 O ATOM 575 CB SER A 39 -4.442 1.309 10.231 1.00 2.93 C ATOM 576 OG SER A 39 -5.647 1.242 10.969 1.00 4.20 O ATOM 0 H SER A 39 -6.297 1.197 8.583 1.00 1.34 H new ATOM 0 HA SER A 39 -3.522 0.457 8.473 1.00 1.78 H new ATOM 0 HB2 SER A 39 -3.601 1.083 10.887 1.00 2.93 H new ATOM 0 HB3 SER A 39 -4.297 2.325 9.865 1.00 2.93 H new ATOM 0 HG SER A 39 -5.609 1.876 11.716 1.00 4.20 H new ATOM 582 N PRO A 40 -3.280 -1.729 9.869 1.00 2.69 N ATOM 583 CA PRO A 40 -1.921 -1.199 9.720 1.00 2.17 C ATOM 584 C PRO A 40 -1.360 -1.401 8.303 1.00 1.46 C ATOM 585 O PRO A 40 -1.638 -2.408 7.644 1.00 1.71 O ATOM 586 CB PRO A 40 -1.081 -1.976 10.738 1.00 2.63 C ATOM 587 CG PRO A 40 -1.750 -3.352 10.758 1.00 3.57 C ATOM 588 CD PRO A 40 -3.226 -3.040 10.507 1.00 3.64 C ATOM 0 HA PRO A 40 -1.907 -0.122 9.887 1.00 2.17 H new ATOM 0 HB2 PRO A 40 -0.036 -2.040 10.434 1.00 2.63 H new ATOM 0 HB3 PRO A 40 -1.099 -1.504 11.720 1.00 2.63 H new ATOM 0 HG2 PRO A 40 -1.342 -4.007 9.988 1.00 3.57 H new ATOM 0 HG3 PRO A 40 -1.604 -3.855 11.714 1.00 3.57 H new ATOM 0 HD2 PRO A 40 -3.678 -3.799 9.868 1.00 3.64 H new ATOM 0 HD3 PRO A 40 -3.785 -3.037 11.443 1.00 3.64 H new ATOM 596 N ILE A 41 -0.505 -0.478 7.858 1.00 1.03 N ATOM 597 CA ILE A 41 0.241 -0.585 6.595 1.00 0.82 C ATOM 598 C ILE A 41 1.703 -0.945 6.884 1.00 0.89 C ATOM 599 O ILE A 41 2.309 -0.396 7.813 1.00 1.08 O ATOM 600 CB ILE A 41 0.101 0.698 5.738 1.00 1.15 C ATOM 601 CG1 ILE A 41 -1.382 1.039 5.460 1.00 2.37 C ATOM 602 CG2 ILE A 41 0.821 0.525 4.385 1.00 1.46 C ATOM 603 CD1 ILE A 41 -1.979 2.066 6.429 1.00 4.20 C ATOM 0 H ILE A 41 -0.306 0.381 8.371 1.00 1.03 H new ATOM 0 HA ILE A 41 -0.189 -1.389 5.998 1.00 0.82 H new ATOM 0 HB ILE A 41 0.554 1.510 6.306 1.00 1.15 H new ATOM 0 HG12 ILE A 41 -1.472 1.420 4.443 1.00 2.37 H new ATOM 0 HG13 ILE A 41 -1.970 0.123 5.510 1.00 2.37 H new ATOM 0 HG21 ILE A 41 0.712 1.436 3.796 1.00 1.46 H new ATOM 0 HG22 ILE A 41 1.879 0.329 4.558 1.00 1.46 H new ATOM 0 HG23 ILE A 41 0.381 -0.312 3.843 1.00 1.46 H new ATOM 0 HD11 ILE A 41 -3.021 2.251 6.167 1.00 4.20 H new ATOM 0 HD12 ILE A 41 -1.924 1.681 7.447 1.00 4.20 H new ATOM 0 HD13 ILE A 41 -1.418 2.998 6.363 1.00 4.20 H new ATOM 615 N SER A 42 2.274 -1.834 6.070 1.00 0.98 N ATOM 616 CA SER A 42 3.709 -2.151 6.044 1.00 1.15 C ATOM 617 C SER A 42 4.253 -1.970 4.629 1.00 0.85 C ATOM 618 O SER A 42 3.546 -2.211 3.654 1.00 1.14 O ATOM 619 CB SER A 42 3.986 -3.563 6.570 1.00 1.75 C ATOM 620 OG SER A 42 3.497 -3.709 7.892 1.00 2.74 O ATOM 0 H SER A 42 1.738 -2.371 5.389 1.00 0.98 H new ATOM 0 HA SER A 42 4.226 -1.460 6.710 1.00 1.15 H new ATOM 0 HB2 SER A 42 3.514 -4.298 5.919 1.00 1.75 H new ATOM 0 HB3 SER A 42 5.058 -3.761 6.549 1.00 1.75 H new ATOM 0 HG SER A 42 3.681 -4.617 8.211 1.00 2.74 H new ATOM 626 N GLU A 43 5.495 -1.501 4.485 1.00 0.93 N ATOM 627 CA GLU A 43 5.931 -0.851 3.244 1.00 1.04 C ATOM 628 C GLU A 43 6.025 -1.774 2.014 1.00 0.83 C ATOM 629 O GLU A 43 6.090 -1.268 0.895 1.00 1.05 O ATOM 630 CB GLU A 43 7.246 -0.093 3.479 1.00 1.63 C ATOM 631 CG GLU A 43 8.426 -1.017 3.805 1.00 1.87 C ATOM 632 CD GLU A 43 9.783 -0.305 3.734 1.00 2.73 C ATOM 633 OE1 GLU A 43 10.739 -0.738 4.421 1.00 2.94 O ATOM 634 OE2 GLU A 43 9.941 0.645 2.932 1.00 3.88 O ATOM 0 H GLU A 43 6.213 -1.558 5.207 1.00 0.93 H new ATOM 0 HA GLU A 43 5.138 -0.149 2.987 1.00 1.04 H new ATOM 0 HB2 GLU A 43 7.485 0.491 2.590 1.00 1.63 H new ATOM 0 HB3 GLU A 43 7.109 0.614 4.298 1.00 1.63 H new ATOM 0 HG2 GLU A 43 8.291 -1.431 4.804 1.00 1.87 H new ATOM 0 HG3 GLU A 43 8.426 -1.857 3.110 1.00 1.87 H new ATOM 641 N ASN A 44 6.012 -3.099 2.200 1.00 0.88 N ATOM 642 CA ASN A 44 6.013 -4.104 1.130 1.00 1.05 C ATOM 643 C ASN A 44 4.608 -4.461 0.585 1.00 1.28 C ATOM 644 O ASN A 44 4.506 -5.331 -0.287 1.00 2.56 O ATOM 645 CB ASN A 44 6.812 -5.340 1.592 1.00 1.36 C ATOM 646 CG ASN A 44 6.188 -6.143 2.703 1.00 1.61 C ATOM 647 OD1 ASN A 44 5.054 -5.956 3.118 1.00 2.50 O ATOM 648 ND2 ASN A 44 6.954 -7.058 3.227 1.00 2.00 N ATOM 0 H ASN A 44 6.000 -3.515 3.131 1.00 0.88 H new ATOM 0 HA ASN A 44 6.510 -3.661 0.267 1.00 1.05 H new ATOM 0 HB2 ASN A 44 6.960 -5.995 0.734 1.00 1.36 H new ATOM 0 HB3 ASN A 44 7.799 -5.011 1.916 1.00 1.36 H new ATOM 0 HD21 ASN A 44 6.610 -7.632 3.996 1.00 2.00 H new ATOM 0 HD22 ASN A 44 7.898 -7.200 2.868 1.00 2.00 H new ATOM 655 N GLY A 45 3.542 -3.818 1.082 1.00 1.13 N ATOM 656 CA GLY A 45 2.146 -4.047 0.687 1.00 1.17 C ATOM 657 C GLY A 45 1.883 -3.902 -0.817 1.00 1.13 C ATOM 658 O GLY A 45 1.713 -4.904 -1.514 1.00 1.66 O ATOM 0 H GLY A 45 3.633 -3.097 1.797 1.00 1.13 H new ATOM 0 HA2 GLY A 45 1.852 -5.049 1.000 1.00 1.17 H new ATOM 0 HA3 GLY A 45 1.509 -3.345 1.225 1.00 1.17 H new ATOM 662 N TRP A 46 1.940 -2.663 -1.316 1.00 1.11 N ATOM 663 CA TRP A 46 1.382 -2.212 -2.603 1.00 0.99 C ATOM 664 C TRP A 46 -0.152 -2.282 -2.682 1.00 0.92 C ATOM 665 O TRP A 46 -0.789 -3.206 -2.169 1.00 1.06 O ATOM 666 CB TRP A 46 2.009 -2.909 -3.826 1.00 1.07 C ATOM 667 CG TRP A 46 1.901 -2.139 -5.111 1.00 1.31 C ATOM 668 CD1 TRP A 46 2.552 -0.993 -5.419 1.00 1.63 C ATOM 669 CD2 TRP A 46 1.053 -2.425 -6.267 1.00 1.41 C ATOM 670 NE1 TRP A 46 2.180 -0.567 -6.680 1.00 1.82 N ATOM 671 CE2 TRP A 46 1.221 -1.386 -7.230 1.00 1.69 C ATOM 672 CE3 TRP A 46 0.148 -3.455 -6.594 1.00 1.47 C ATOM 673 CZ2 TRP A 46 0.506 -1.355 -8.437 1.00 1.90 C ATOM 674 CZ3 TRP A 46 -0.540 -3.462 -7.821 1.00 1.79 C ATOM 675 CH2 TRP A 46 -0.379 -2.406 -8.735 1.00 1.94 C ATOM 0 H TRP A 46 2.399 -1.906 -0.810 1.00 1.11 H new ATOM 0 HA TRP A 46 1.660 -1.159 -2.640 1.00 0.99 H new ATOM 0 HB2 TRP A 46 3.062 -3.098 -3.619 1.00 1.07 H new ATOM 0 HB3 TRP A 46 1.531 -3.880 -3.959 1.00 1.07 H new ATOM 0 HD1 TRP A 46 3.257 -0.487 -4.776 1.00 1.63 H new ATOM 0 HE1 TRP A 46 2.568 0.253 -7.145 1.00 1.82 H new ATOM 0 HE3 TRP A 46 -0.021 -4.255 -5.888 1.00 1.47 H new ATOM 0 HZ2 TRP A 46 0.634 -0.535 -9.128 1.00 1.90 H new ATOM 0 HZ3 TRP A 46 -1.197 -4.285 -8.063 1.00 1.79 H new ATOM 0 HH2 TRP A 46 -0.933 -2.402 -9.662 1.00 1.94 H new ATOM 686 N CYS A 47 -0.739 -1.333 -3.410 1.00 0.83 N ATOM 687 CA CYS A 47 -2.137 -1.338 -3.829 1.00 0.83 C ATOM 688 C CYS A 47 -2.253 -0.883 -5.290 1.00 0.91 C ATOM 689 O CYS A 47 -1.337 -0.269 -5.835 1.00 1.32 O ATOM 690 CB CYS A 47 -2.925 -0.424 -2.888 1.00 0.85 C ATOM 691 SG CYS A 47 -2.703 1.311 -3.338 1.00 0.77 S ATOM 0 H CYS A 47 -0.233 -0.509 -3.736 1.00 0.83 H new ATOM 0 HA CYS A 47 -2.549 -2.345 -3.773 1.00 0.83 H new ATOM 0 HB2 CYS A 47 -3.984 -0.681 -2.927 1.00 0.85 H new ATOM 0 HB3 CYS A 47 -2.596 -0.582 -1.861 1.00 0.85 H new ATOM 0 HG CYS A 47 -3.385 2.061 -2.524 1.00 0.77 H new ATOM 696 N ARG A 48 -3.405 -1.114 -5.929 1.00 0.99 N ATOM 697 CA ARG A 48 -3.631 -0.815 -7.364 1.00 1.21 C ATOM 698 C ARG A 48 -3.968 0.664 -7.647 1.00 1.21 C ATOM 699 O ARG A 48 -4.765 0.979 -8.533 1.00 1.42 O ATOM 700 CB ARG A 48 -4.615 -1.843 -7.952 1.00 1.72 C ATOM 701 CG ARG A 48 -4.009 -3.257 -7.902 1.00 2.15 C ATOM 702 CD ARG A 48 -5.004 -4.377 -8.204 1.00 2.91 C ATOM 703 NE ARG A 48 -4.515 -5.639 -7.618 1.00 4.09 N ATOM 704 CZ ARG A 48 -5.067 -6.328 -6.636 1.00 4.86 C ATOM 705 NH1 ARG A 48 -6.299 -6.144 -6.252 1.00 4.72 N ATOM 706 NH2 ARG A 48 -4.364 -7.218 -6.001 1.00 6.34 N ATOM 0 H ARG A 48 -4.220 -1.518 -5.468 1.00 0.99 H new ATOM 0 HA ARG A 48 -2.690 -0.934 -7.901 1.00 1.21 H new ATOM 0 HB2 ARG A 48 -5.550 -1.822 -7.393 1.00 1.72 H new ATOM 0 HB3 ARG A 48 -4.854 -1.579 -8.982 1.00 1.72 H new ATOM 0 HG2 ARG A 48 -3.188 -3.314 -8.617 1.00 2.15 H new ATOM 0 HG3 ARG A 48 -3.582 -3.422 -6.913 1.00 2.15 H new ATOM 0 HD2 ARG A 48 -5.983 -4.129 -7.794 1.00 2.91 H new ATOM 0 HD3 ARG A 48 -5.128 -4.488 -9.281 1.00 2.91 H new ATOM 0 HE ARG A 48 -3.657 -6.021 -8.015 1.00 4.09 H new ATOM 0 HH11 ARG A 48 -6.878 -5.444 -6.715 1.00 4.72 H new ATOM 0 HH12 ARG A 48 -6.684 -6.700 -5.488 1.00 4.72 H new ATOM 0 HH21 ARG A 48 -3.392 -7.381 -6.262 1.00 6.34 H new ATOM 0 HH22 ARG A 48 -4.785 -7.753 -5.242 1.00 6.34 H new ATOM 720 N LEU A 49 -3.334 1.545 -6.871 1.00 1.34 N ATOM 721 CA LEU A 49 -3.262 3.010 -6.931 1.00 1.57 C ATOM 722 C LEU A 49 -4.579 3.753 -7.223 1.00 2.23 C ATOM 723 O LEU A 49 -5.020 3.866 -8.367 1.00 3.21 O ATOM 724 CB LEU A 49 -2.124 3.442 -7.873 1.00 3.19 C ATOM 725 CG LEU A 49 -0.759 2.777 -7.605 1.00 4.95 C ATOM 726 CD1 LEU A 49 0.296 3.432 -8.490 1.00 6.68 C ATOM 727 CD2 LEU A 49 -0.275 2.910 -6.159 1.00 5.65 C ATOM 0 H LEU A 49 -2.786 1.204 -6.081 1.00 1.34 H new ATOM 0 HA LEU A 49 -3.041 3.325 -5.911 1.00 1.57 H new ATOM 0 HB2 LEU A 49 -2.421 3.224 -8.899 1.00 3.19 H new ATOM 0 HB3 LEU A 49 -2.004 4.523 -7.799 1.00 3.19 H new ATOM 0 HG LEU A 49 -0.896 1.717 -7.818 1.00 4.95 H new ATOM 0 HD11 LEU A 49 1.265 2.967 -8.306 1.00 6.68 H new ATOM 0 HD12 LEU A 49 0.024 3.302 -9.537 1.00 6.68 H new ATOM 0 HD13 LEU A 49 0.355 4.496 -8.260 1.00 6.68 H new ATOM 0 HD21 LEU A 49 0.691 2.417 -6.052 1.00 5.65 H new ATOM 0 HD22 LEU A 49 -0.174 3.965 -5.905 1.00 5.65 H new ATOM 0 HD23 LEU A 49 -0.997 2.443 -5.489 1.00 5.65 H new