USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 254 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 3 TYR OH : rot 180:sc= -0.13 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.312 USER MOD Single : A 11 GLN :FLIP amide:sc= -1.8 F(o=-3.5,f=-1.8) USER MOD Single : A 12 ASN : amide:sc= -1.08 K(o=-1.1,f=-4.8!) USER MOD Single : A 19 SER OG : rot -44:sc= 0.00228 USER MOD Single : A 20 ASN : amide:sc= -0.0054 K(o=-0.0054,f=-0.63) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc=-0.00567 K(o=-0.0057,f=-1.3) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.126 X(o=-0.13,f=0.11) USER MOD Single : A 38 GLN : amide:sc= -0.0937 K(o=-0.094,f=-2.7!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0888 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0417 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N TYR A 3 -7.496 8.621 -3.847 1.00 1.17 N ATOM 34 CA TYR A 3 -6.550 7.518 -3.802 1.00 0.77 C ATOM 35 C TYR A 3 -6.817 6.563 -4.962 1.00 0.67 C ATOM 36 O TYR A 3 -7.865 6.630 -5.601 1.00 0.80 O ATOM 37 CB TYR A 3 -6.659 6.798 -2.453 1.00 0.76 C ATOM 38 CG TYR A 3 -5.797 7.406 -1.375 1.00 0.84 C ATOM 39 CD1 TYR A 3 -4.407 7.192 -1.416 1.00 1.37 C ATOM 40 CD2 TYR A 3 -6.361 8.207 -0.366 1.00 1.27 C ATOM 41 CE1 TYR A 3 -3.574 7.818 -0.479 1.00 1.87 C ATOM 42 CE2 TYR A 3 -5.527 8.804 0.593 1.00 1.74 C ATOM 43 CZ TYR A 3 -4.136 8.629 0.518 1.00 1.94 C ATOM 44 OH TYR A 3 -3.327 9.308 1.377 1.00 2.61 O ATOM 0 HA TYR A 3 -5.534 7.900 -3.903 1.00 0.77 H new ATOM 0 HB2 TYR A 3 -7.699 6.811 -2.126 1.00 0.76 H new ATOM 0 HB3 TYR A 3 -6.379 5.753 -2.584 1.00 0.76 H new ATOM 0 HD1 TYR A 3 -3.982 6.545 -2.169 1.00 1.37 H new ATOM 0 HD2 TYR A 3 -7.429 8.362 -0.329 1.00 1.27 H new ATOM 0 HE1 TYR A 3 -2.504 7.677 -0.524 1.00 1.87 H new ATOM 0 HE2 TYR A 3 -5.955 9.397 1.387 1.00 1.74 H new ATOM 0 HH TYR A 3 -3.876 9.823 2.005 1.00 2.61 H new ATOM 54 N THR A 4 -5.851 5.682 -5.231 1.00 0.60 N ATOM 55 CA THR A 4 -5.902 4.688 -6.290 1.00 0.60 C ATOM 56 C THR A 4 -5.141 3.461 -5.795 1.00 0.48 C ATOM 57 O THR A 4 -4.466 3.544 -4.762 1.00 0.42 O ATOM 58 CB THR A 4 -5.252 5.246 -7.566 1.00 0.85 C ATOM 59 OG1 THR A 4 -3.901 5.590 -7.325 1.00 1.03 O ATOM 60 CG2 THR A 4 -5.972 6.495 -8.083 1.00 0.92 C ATOM 0 H THR A 4 -4.984 5.645 -4.695 1.00 0.60 H new ATOM 0 HA THR A 4 -6.932 4.426 -6.530 1.00 0.60 H new ATOM 0 HB THR A 4 -5.322 4.459 -8.317 1.00 0.85 H new ATOM 0 HG1 THR A 4 -3.501 5.942 -8.148 1.00 1.03 H new ATOM 0 HG21 THR A 4 -5.477 6.853 -8.986 1.00 0.92 H new ATOM 0 HG22 THR A 4 -7.009 6.249 -8.311 1.00 0.92 H new ATOM 0 HG23 THR A 4 -5.943 7.273 -7.320 1.00 0.92 H new ATOM 68 N ASP A 5 -5.244 2.343 -6.513 1.00 0.52 N ATOM 69 CA ASP A 5 -4.555 1.121 -6.139 1.00 0.46 C ATOM 70 C ASP A 5 -3.034 1.306 -6.148 1.00 0.42 C ATOM 71 O ASP A 5 -2.513 2.245 -6.754 1.00 0.44 O ATOM 72 CB ASP A 5 -4.997 -0.031 -7.053 1.00 0.55 C ATOM 73 CG ASP A 5 -6.404 -0.494 -6.707 1.00 0.65 C ATOM 74 OD1 ASP A 5 -7.333 0.245 -7.105 1.00 1.23 O ATOM 75 OD2 ASP A 5 -6.525 -1.551 -6.056 1.00 1.85 O ATOM 0 H ASP A 5 -5.804 2.265 -7.362 1.00 0.52 H new ATOM 0 HA ASP A 5 -4.830 0.868 -5.115 1.00 0.46 H new ATOM 0 HB2 ASP A 5 -4.962 0.292 -8.093 1.00 0.55 H new ATOM 0 HB3 ASP A 5 -4.302 -0.865 -6.955 1.00 0.55 H new ATOM 80 N CYS A 6 -2.307 0.357 -5.548 1.00 0.47 N ATOM 81 CA CYS A 6 -0.871 0.232 -5.792 1.00 0.49 C ATOM 82 C CYS A 6 -0.575 -0.561 -7.065 1.00 0.61 C ATOM 83 O CYS A 6 -1.359 -1.409 -7.484 1.00 0.78 O ATOM 84 CB CYS A 6 -0.101 -0.368 -4.615 1.00 0.51 C ATOM 85 SG CYS A 6 0.690 0.835 -3.541 1.00 1.07 S ATOM 0 H CYS A 6 -2.688 -0.329 -4.896 1.00 0.47 H new ATOM 0 HA CYS A 6 -0.518 1.255 -5.921 1.00 0.49 H new ATOM 0 HB2 CYS A 6 -0.787 -0.970 -4.019 1.00 0.51 H new ATOM 0 HB3 CYS A 6 0.661 -1.043 -5.004 1.00 0.51 H new ATOM 90 N THR A 7 0.573 -0.244 -7.677 1.00 0.64 N ATOM 91 CA THR A 7 1.064 -0.799 -8.931 1.00 0.78 C ATOM 92 C THR A 7 2.395 -1.546 -8.740 1.00 0.67 C ATOM 93 O THR A 7 2.653 -2.497 -9.476 1.00 1.16 O ATOM 94 CB THR A 7 1.232 0.350 -9.933 1.00 0.96 C ATOM 95 OG1 THR A 7 2.012 1.375 -9.341 1.00 1.02 O ATOM 96 CG2 THR A 7 -0.116 0.952 -10.348 1.00 1.10 C ATOM 0 H THR A 7 1.214 0.445 -7.284 1.00 0.64 H new ATOM 0 HA THR A 7 0.344 -1.527 -9.306 1.00 0.78 H new ATOM 0 HB THR A 7 1.718 -0.056 -10.820 1.00 0.96 H new ATOM 0 HG1 THR A 7 2.123 2.111 -9.979 1.00 1.02 H new ATOM 0 HG21 THR A 7 0.050 1.762 -11.058 1.00 1.10 H new ATOM 0 HG22 THR A 7 -0.731 0.182 -10.814 1.00 1.10 H new ATOM 0 HG23 THR A 7 -0.627 1.341 -9.467 1.00 1.10 H new ATOM 104 N GLU A 8 3.238 -1.134 -7.779 1.00 0.43 N ATOM 105 CA GLU A 8 4.469 -1.831 -7.402 1.00 0.36 C ATOM 106 C GLU A 8 4.329 -2.420 -5.991 1.00 0.32 C ATOM 107 O GLU A 8 3.541 -1.919 -5.188 1.00 0.42 O ATOM 108 CB GLU A 8 5.685 -0.891 -7.486 1.00 0.44 C ATOM 109 CG GLU A 8 5.646 0.287 -6.510 1.00 0.87 C ATOM 110 CD GLU A 8 7.002 0.543 -5.860 1.00 1.93 C ATOM 111 OE1 GLU A 8 7.989 0.619 -6.620 1.00 2.20 O ATOM 112 OE2 GLU A 8 7.021 0.646 -4.614 1.00 3.38 O ATOM 0 H GLU A 8 3.075 -0.288 -7.233 1.00 0.43 H new ATOM 0 HA GLU A 8 4.634 -2.647 -8.106 1.00 0.36 H new ATOM 0 HB2 GLU A 8 6.589 -1.470 -7.300 1.00 0.44 H new ATOM 0 HB3 GLU A 8 5.758 -0.502 -8.502 1.00 0.44 H new ATOM 0 HG2 GLU A 8 5.324 1.184 -7.039 1.00 0.87 H new ATOM 0 HG3 GLU A 8 4.905 0.090 -5.735 1.00 0.87 H new ATOM 119 N SER A 9 5.095 -3.474 -5.684 1.00 0.30 N ATOM 120 CA SER A 9 5.138 -4.059 -4.349 1.00 0.27 C ATOM 121 C SER A 9 6.025 -3.227 -3.434 1.00 0.26 C ATOM 122 O SER A 9 7.057 -2.723 -3.865 1.00 0.36 O ATOM 123 CB SER A 9 5.710 -5.484 -4.391 1.00 0.35 C ATOM 124 OG SER A 9 4.709 -6.420 -4.723 1.00 0.43 O ATOM 0 H SER A 9 5.701 -3.942 -6.358 1.00 0.30 H new ATOM 0 HA SER A 9 4.116 -4.081 -3.972 1.00 0.27 H new ATOM 0 HB2 SER A 9 6.517 -5.534 -5.122 1.00 0.35 H new ATOM 0 HB3 SER A 9 6.141 -5.735 -3.422 1.00 0.35 H new ATOM 0 HG SER A 9 5.097 -7.320 -4.745 1.00 0.43 H new ATOM 130 N GLY A 10 5.676 -3.188 -2.146 1.00 0.26 N ATOM 131 CA GLY A 10 6.535 -2.599 -1.127 1.00 0.26 C ATOM 132 C GLY A 10 6.228 -1.118 -0.942 1.00 0.25 C ATOM 133 O GLY A 10 7.092 -0.354 -0.505 1.00 0.49 O ATOM 0 H GLY A 10 4.797 -3.561 -1.787 1.00 0.26 H new ATOM 0 HA2 GLY A 10 6.396 -3.124 -0.182 1.00 0.26 H new ATOM 0 HA3 GLY A 10 7.580 -2.725 -1.410 1.00 0.26 H new ATOM 137 N GLN A 11 4.983 -0.726 -1.236 1.00 0.46 N ATOM 138 CA GLN A 11 4.583 0.667 -1.293 1.00 0.42 C ATOM 139 C GLN A 11 3.358 0.902 -0.419 1.00 0.36 C ATOM 140 O GLN A 11 2.483 0.048 -0.341 1.00 0.67 O ATOM 141 CB GLN A 11 4.251 1.022 -2.749 1.00 0.47 C ATOM 142 CG GLN A 11 4.856 2.337 -3.241 1.00 0.72 C ATOM 143 CD GLN A 11 4.612 2.632 -4.712 1.00 0.85 C ATOM 144 OE1 GLN A 11 3.544 2.093 -5.288 1.00 2.33 O flip ATOM 145 NE2 GLN A 11 5.348 3.384 -5.340 1.00 1.24 N flip ATOM 0 H GLN A 11 4.226 -1.378 -1.441 1.00 0.46 H new ATOM 0 HA GLN A 11 5.396 1.294 -0.927 1.00 0.42 H new ATOM 0 HB2 GLN A 11 4.598 0.215 -3.394 1.00 0.47 H new ATOM 0 HB3 GLN A 11 3.168 1.073 -2.858 1.00 0.47 H new ATOM 0 HG2 GLN A 11 4.448 3.155 -2.647 1.00 0.72 H new ATOM 0 HG3 GLN A 11 5.931 2.318 -3.061 1.00 0.72 H new ATOM 0 HE21 GLN A 11 6.166 3.793 -4.888 1.00 1.24 H new ATOM 0 HE22 GLN A 11 5.143 3.601 -6.315 1.00 1.24 H new ATOM 154 N ASN A 12 3.284 2.066 0.214 1.00 0.55 N ATOM 155 CA ASN A 12 2.218 2.456 1.126 1.00 0.58 C ATOM 156 C ASN A 12 1.436 3.630 0.533 1.00 0.43 C ATOM 157 O ASN A 12 1.712 4.066 -0.586 1.00 0.41 O ATOM 158 CB ASN A 12 2.807 2.745 2.517 1.00 0.66 C ATOM 159 CG ASN A 12 3.540 4.073 2.671 1.00 0.62 C ATOM 160 OD1 ASN A 12 3.729 4.823 1.729 1.00 0.59 O ATOM 161 ND2 ASN A 12 3.976 4.389 3.884 1.00 1.09 N ATOM 0 H ASN A 12 3.992 2.791 0.101 1.00 0.55 H new ATOM 0 HA ASN A 12 1.504 1.643 1.255 1.00 0.58 H new ATOM 0 HB2 ASN A 12 1.997 2.713 3.246 1.00 0.66 H new ATOM 0 HB3 ASN A 12 3.497 1.940 2.772 1.00 0.66 H new ATOM 0 HD21 ASN A 12 4.474 5.266 4.034 1.00 1.09 H new ATOM 0 HD22 ASN A 12 3.813 3.755 4.666 1.00 1.09 H new ATOM 168 N LEU A 13 0.456 4.134 1.289 1.00 0.42 N ATOM 169 CA LEU A 13 -0.401 5.242 0.885 1.00 0.38 C ATOM 170 C LEU A 13 -1.030 4.984 -0.492 1.00 0.40 C ATOM 171 O LEU A 13 -0.893 5.777 -1.420 1.00 0.61 O ATOM 172 CB LEU A 13 0.356 6.584 0.963 1.00 0.50 C ATOM 173 CG LEU A 13 0.449 7.184 2.378 1.00 0.89 C ATOM 174 CD1 LEU A 13 1.064 8.586 2.265 1.00 1.88 C ATOM 175 CD2 LEU A 13 -0.928 7.324 3.044 1.00 2.20 C ATOM 0 H LEU A 13 0.235 3.773 2.217 1.00 0.42 H new ATOM 0 HA LEU A 13 -1.229 5.314 1.590 1.00 0.38 H new ATOM 0 HB2 LEU A 13 1.365 6.440 0.576 1.00 0.50 H new ATOM 0 HB3 LEU A 13 -0.137 7.303 0.309 1.00 0.50 H new ATOM 0 HG LEU A 13 1.055 6.514 2.987 1.00 0.89 H new ATOM 0 HD11 LEU A 13 1.140 9.031 3.257 1.00 1.88 H new ATOM 0 HD12 LEU A 13 2.058 8.513 1.823 1.00 1.88 H new ATOM 0 HD13 LEU A 13 0.432 9.211 1.634 1.00 1.88 H new ATOM 0 HD21 LEU A 13 -0.809 7.752 4.040 1.00 2.20 H new ATOM 0 HD22 LEU A 13 -1.559 7.978 2.442 1.00 2.20 H new ATOM 0 HD23 LEU A 13 -1.395 6.342 3.124 1.00 2.20 H new ATOM 187 N CYS A 14 -1.759 3.873 -0.606 1.00 0.36 N ATOM 188 CA CYS A 14 -2.471 3.472 -1.814 1.00 0.35 C ATOM 189 C CYS A 14 -3.488 2.407 -1.434 1.00 0.29 C ATOM 190 O CYS A 14 -3.335 1.753 -0.405 1.00 0.34 O ATOM 191 CB CYS A 14 -1.493 2.878 -2.818 1.00 0.55 C ATOM 192 SG CYS A 14 -0.726 1.384 -2.153 1.00 1.22 S ATOM 0 H CYS A 14 -1.872 3.211 0.162 1.00 0.36 H new ATOM 0 HA CYS A 14 -2.962 4.338 -2.259 1.00 0.35 H new ATOM 0 HB2 CYS A 14 -2.014 2.643 -3.746 1.00 0.55 H new ATOM 0 HB3 CYS A 14 -0.724 3.611 -3.061 1.00 0.55 H new ATOM 197 N LEU A 15 -4.532 2.255 -2.241 1.00 0.24 N ATOM 198 CA LEU A 15 -5.593 1.287 -1.993 1.00 0.22 C ATOM 199 C LEU A 15 -5.026 -0.109 -2.265 1.00 0.29 C ATOM 200 O LEU A 15 -4.323 -0.317 -3.252 1.00 0.51 O ATOM 201 CB LEU A 15 -6.851 1.641 -2.812 1.00 0.22 C ATOM 202 CG LEU A 15 -7.245 3.127 -2.695 1.00 0.33 C ATOM 203 CD1 LEU A 15 -8.451 3.473 -3.569 1.00 0.47 C ATOM 204 CD2 LEU A 15 -7.535 3.555 -1.250 1.00 0.41 C ATOM 0 H LEU A 15 -4.666 2.803 -3.091 1.00 0.24 H new ATOM 0 HA LEU A 15 -5.927 1.308 -0.956 1.00 0.22 H new ATOM 0 HB2 LEU A 15 -6.676 1.398 -3.860 1.00 0.22 H new ATOM 0 HB3 LEU A 15 -7.683 1.022 -2.476 1.00 0.22 H new ATOM 0 HG LEU A 15 -6.375 3.680 -3.049 1.00 0.33 H new ATOM 0 HD11 LEU A 15 -8.692 4.530 -3.454 1.00 0.47 H new ATOM 0 HD12 LEU A 15 -8.215 3.266 -4.613 1.00 0.47 H new ATOM 0 HD13 LEU A 15 -9.306 2.870 -3.264 1.00 0.47 H new ATOM 0 HD21 LEU A 15 -7.807 4.610 -1.231 1.00 0.41 H new ATOM 0 HD22 LEU A 15 -8.358 2.961 -0.853 1.00 0.41 H new ATOM 0 HD23 LEU A 15 -6.646 3.398 -0.639 1.00 0.41 H new ATOM 216 N CYS A 16 -5.217 -1.037 -1.322 1.00 0.36 N ATOM 217 CA CYS A 16 -4.528 -2.326 -1.346 1.00 0.38 C ATOM 218 C CYS A 16 -5.550 -3.438 -1.223 1.00 0.43 C ATOM 219 O CYS A 16 -5.736 -4.240 -2.135 1.00 0.57 O ATOM 220 CB CYS A 16 -3.516 -2.437 -0.205 1.00 0.39 C ATOM 221 SG CYS A 16 -2.532 -3.947 -0.350 1.00 0.45 S ATOM 0 H CYS A 16 -5.847 -0.916 -0.529 1.00 0.36 H new ATOM 0 HA CYS A 16 -3.987 -2.410 -2.289 1.00 0.38 H new ATOM 0 HB2 CYS A 16 -2.858 -1.568 -0.213 1.00 0.39 H new ATOM 0 HB3 CYS A 16 -4.039 -2.431 0.751 1.00 0.39 H new ATOM 226 N GLU A 17 -6.232 -3.439 -0.079 1.00 0.43 N ATOM 227 CA GLU A 17 -7.458 -4.174 0.155 1.00 0.56 C ATOM 228 C GLU A 17 -8.659 -3.216 0.029 1.00 0.53 C ATOM 229 O GLU A 17 -8.897 -2.364 0.887 1.00 0.59 O ATOM 230 CB GLU A 17 -7.370 -4.852 1.529 1.00 0.69 C ATOM 231 CG GLU A 17 -6.559 -4.045 2.557 1.00 2.25 C ATOM 232 CD GLU A 17 -6.735 -4.627 3.947 1.00 3.02 C ATOM 233 OE1 GLU A 17 -5.968 -5.563 4.257 1.00 3.33 O ATOM 234 OE2 GLU A 17 -7.643 -4.132 4.652 1.00 4.22 O ATOM 0 H GLU A 17 -5.928 -2.906 0.736 1.00 0.43 H new ATOM 0 HA GLU A 17 -7.600 -4.958 -0.589 1.00 0.56 H new ATOM 0 HB2 GLU A 17 -8.378 -5.008 1.914 1.00 0.69 H new ATOM 0 HB3 GLU A 17 -6.917 -5.837 1.412 1.00 0.69 H new ATOM 0 HG2 GLU A 17 -5.504 -4.053 2.284 1.00 2.25 H new ATOM 0 HG3 GLU A 17 -6.883 -3.004 2.548 1.00 2.25 H new ATOM 241 N GLY A 18 -9.436 -3.354 -1.049 1.00 0.58 N ATOM 242 CA GLY A 18 -10.670 -2.601 -1.229 1.00 0.66 C ATOM 243 C GLY A 18 -10.394 -1.103 -1.351 1.00 0.51 C ATOM 244 O GLY A 18 -9.378 -0.704 -1.912 1.00 0.41 O ATOM 0 H GLY A 18 -9.224 -3.991 -1.817 1.00 0.58 H new ATOM 0 HA2 GLY A 18 -11.185 -2.952 -2.123 1.00 0.66 H new ATOM 0 HA3 GLY A 18 -11.336 -2.783 -0.385 1.00 0.66 H new ATOM 248 N SER A 19 -11.283 -0.273 -0.796 1.00 0.62 N ATOM 249 CA SER A 19 -11.094 1.176 -0.768 1.00 0.61 C ATOM 250 C SER A 19 -10.215 1.586 0.424 1.00 0.65 C ATOM 251 O SER A 19 -10.057 2.775 0.696 1.00 0.72 O ATOM 252 CB SER A 19 -12.468 1.864 -0.724 1.00 0.76 C ATOM 253 OG SER A 19 -12.404 3.182 -1.239 1.00 0.95 O ATOM 0 H SER A 19 -12.148 -0.587 -0.357 1.00 0.62 H new ATOM 0 HA SER A 19 -10.575 1.495 -1.672 1.00 0.61 H new ATOM 0 HB2 SER A 19 -13.187 1.281 -1.300 1.00 0.76 H new ATOM 0 HB3 SER A 19 -12.830 1.891 0.304 1.00 0.76 H new ATOM 0 HG SER A 19 -11.613 3.636 -0.880 1.00 0.95 H new ATOM 259 N ASN A 20 -9.659 0.622 1.169 1.00 0.65 N ATOM 260 CA ASN A 20 -8.889 0.924 2.362 1.00 0.68 C ATOM 261 C ASN A 20 -7.457 1.206 1.928 1.00 0.50 C ATOM 262 O ASN A 20 -6.793 0.355 1.332 1.00 0.41 O ATOM 263 CB ASN A 20 -8.909 -0.226 3.376 1.00 0.81 C ATOM 264 CG ASN A 20 -10.299 -0.743 3.735 1.00 0.95 C ATOM 265 OD1 ASN A 20 -11.313 -0.106 3.463 1.00 1.73 O ATOM 266 ND2 ASN A 20 -10.361 -1.911 4.370 1.00 1.35 N ATOM 0 H ASN A 20 -9.734 -0.373 0.958 1.00 0.65 H new ATOM 0 HA ASN A 20 -9.332 1.787 2.859 1.00 0.68 H new ATOM 0 HB2 ASN A 20 -8.322 -1.053 2.977 1.00 0.81 H new ATOM 0 HB3 ASN A 20 -8.414 0.105 4.289 1.00 0.81 H new ATOM 0 HD21 ASN A 20 -11.265 -2.296 4.642 1.00 1.35 H new ATOM 0 HD22 ASN A 20 -9.504 -2.421 4.585 1.00 1.35 H new ATOM 273 N VAL A 21 -6.984 2.413 2.220 1.00 0.52 N ATOM 274 CA VAL A 21 -5.613 2.781 1.934 1.00 0.36 C ATOM 275 C VAL A 21 -4.670 2.012 2.876 1.00 0.29 C ATOM 276 O VAL A 21 -4.923 1.907 4.076 1.00 0.38 O ATOM 277 CB VAL A 21 -5.458 4.319 1.947 1.00 0.55 C ATOM 278 CG1 VAL A 21 -5.632 4.978 3.320 1.00 1.22 C ATOM 279 CG2 VAL A 21 -4.122 4.740 1.333 1.00 1.67 C ATOM 0 H VAL A 21 -7.537 3.151 2.656 1.00 0.52 H new ATOM 0 HA VAL A 21 -5.325 2.484 0.926 1.00 0.36 H new ATOM 0 HB VAL A 21 -6.285 4.682 1.338 1.00 0.55 H new ATOM 0 HG11 VAL A 21 -5.505 6.056 3.225 1.00 1.22 H new ATOM 0 HG12 VAL A 21 -6.629 4.763 3.703 1.00 1.22 H new ATOM 0 HG13 VAL A 21 -4.885 4.584 4.010 1.00 1.22 H new ATOM 0 HG21 VAL A 21 -4.038 5.827 1.354 1.00 1.67 H new ATOM 0 HG22 VAL A 21 -3.304 4.302 1.905 1.00 1.67 H new ATOM 0 HG23 VAL A 21 -4.070 4.392 0.301 1.00 1.67 H new ATOM 289 N CYS A 22 -3.538 1.541 2.347 1.00 0.24 N ATOM 290 CA CYS A 22 -2.444 0.987 3.127 1.00 0.24 C ATOM 291 C CYS A 22 -1.702 2.111 3.850 1.00 0.37 C ATOM 292 O CYS A 22 -0.735 2.684 3.349 1.00 0.52 O ATOM 293 CB CYS A 22 -1.512 0.153 2.247 1.00 0.28 C ATOM 294 SG CYS A 22 -0.368 -0.889 3.184 1.00 0.37 S ATOM 0 H CYS A 22 -3.359 1.537 1.343 1.00 0.24 H new ATOM 0 HA CYS A 22 -2.848 0.312 3.882 1.00 0.24 H new ATOM 0 HB2 CYS A 22 -2.113 -0.479 1.593 1.00 0.28 H new ATOM 0 HB3 CYS A 22 -0.938 0.821 1.605 1.00 0.28 H new ATOM 299 N GLY A 23 -2.242 2.445 5.029 1.00 0.54 N ATOM 300 CA GLY A 23 -1.740 3.451 5.954 1.00 0.85 C ATOM 301 C GLY A 23 -0.246 3.299 6.256 1.00 0.76 C ATOM 302 O GLY A 23 0.334 2.223 6.106 1.00 0.68 O ATOM 0 H GLY A 23 -3.087 1.991 5.376 1.00 0.54 H new ATOM 0 HA2 GLY A 23 -1.921 4.442 5.537 1.00 0.85 H new ATOM 0 HA3 GLY A 23 -2.301 3.390 6.887 1.00 0.85 H new ATOM 306 N GLN A 24 0.383 4.399 6.681 1.00 0.80 N ATOM 307 CA GLN A 24 1.814 4.445 6.925 1.00 0.59 C ATOM 308 C GLN A 24 2.230 3.412 7.980 1.00 0.41 C ATOM 309 O GLN A 24 1.430 3.033 8.831 1.00 0.58 O ATOM 310 CB GLN A 24 2.229 5.879 7.284 1.00 0.69 C ATOM 311 CG GLN A 24 3.734 6.122 7.080 1.00 1.93 C ATOM 312 CD GLN A 24 4.025 7.593 6.801 1.00 2.32 C ATOM 313 OE1 GLN A 24 4.535 8.311 7.652 1.00 2.98 O ATOM 314 NE2 GLN A 24 3.691 8.058 5.599 1.00 3.30 N ATOM 0 H GLN A 24 -0.094 5.282 6.864 1.00 0.80 H new ATOM 0 HA GLN A 24 2.349 4.169 6.016 1.00 0.59 H new ATOM 0 HB2 GLN A 24 1.664 6.582 6.672 1.00 0.69 H new ATOM 0 HB3 GLN A 24 1.969 6.080 8.323 1.00 0.69 H new ATOM 0 HG2 GLN A 24 4.280 5.803 7.968 1.00 1.93 H new ATOM 0 HG3 GLN A 24 4.093 5.514 6.250 1.00 1.93 H new ATOM 0 HE21 GLN A 24 3.268 7.435 4.911 1.00 3.30 H new ATOM 0 HE22 GLN A 24 3.859 9.037 5.366 1.00 3.30 H new ATOM 323 N GLY A 25 3.470 2.920 7.891 1.00 0.34 N ATOM 324 CA GLY A 25 3.953 1.838 8.743 1.00 0.46 C ATOM 325 C GLY A 25 3.624 0.452 8.179 1.00 0.49 C ATOM 326 O GLY A 25 4.156 -0.543 8.665 1.00 0.82 O ATOM 0 H GLY A 25 4.163 3.263 7.226 1.00 0.34 H new ATOM 0 HA2 GLY A 25 5.032 1.930 8.864 1.00 0.46 H new ATOM 0 HA3 GLY A 25 3.512 1.937 9.735 1.00 0.46 H new ATOM 330 N ASN A 26 2.775 0.384 7.150 1.00 0.37 N ATOM 331 CA ASN A 26 2.393 -0.818 6.419 1.00 0.36 C ATOM 332 C ASN A 26 2.745 -0.607 4.942 1.00 0.30 C ATOM 333 O ASN A 26 2.894 0.544 4.535 1.00 0.59 O ATOM 334 CB ASN A 26 0.878 -1.037 6.568 1.00 0.56 C ATOM 335 CG ASN A 26 0.364 -0.896 7.999 1.00 0.79 C ATOM 336 OD1 ASN A 26 1.027 -1.298 8.950 1.00 2.03 O ATOM 337 ND2 ASN A 26 -0.845 -0.370 8.175 1.00 1.11 N ATOM 0 H ASN A 26 2.311 1.217 6.787 1.00 0.37 H new ATOM 0 HA ASN A 26 2.918 -1.691 6.808 1.00 0.36 H new ATOM 0 HB2 ASN A 26 0.355 -0.322 5.934 1.00 0.56 H new ATOM 0 HB3 ASN A 26 0.628 -2.032 6.200 1.00 0.56 H new ATOM 0 HD21 ASN A 26 -1.237 -0.295 9.114 1.00 1.11 H new ATOM 0 HD22 ASN A 26 -1.380 -0.042 7.371 1.00 1.11 H new ATOM 344 N LYS A 27 2.862 -1.672 4.137 1.00 0.25 N ATOM 345 CA LYS A 27 3.134 -1.606 2.706 1.00 0.38 C ATOM 346 C LYS A 27 2.287 -2.665 1.976 1.00 0.25 C ATOM 347 O LYS A 27 1.991 -3.712 2.552 1.00 0.26 O ATOM 348 CB LYS A 27 4.647 -1.788 2.478 1.00 0.79 C ATOM 349 CG LYS A 27 5.074 -3.256 2.582 1.00 1.21 C ATOM 350 CD LYS A 27 6.434 -3.578 3.224 1.00 1.23 C ATOM 351 CE LYS A 27 6.292 -4.895 4.019 1.00 1.35 C ATOM 352 NZ LYS A 27 7.567 -5.588 4.284 1.00 2.09 N ATOM 0 H LYS A 27 2.766 -2.628 4.480 1.00 0.25 H new ATOM 0 HA LYS A 27 2.854 -0.636 2.296 1.00 0.38 H new ATOM 0 HB2 LYS A 27 4.914 -1.402 1.494 1.00 0.79 H new ATOM 0 HB3 LYS A 27 5.197 -1.198 3.211 1.00 0.79 H new ATOM 0 HG2 LYS A 27 4.307 -3.786 3.146 1.00 1.21 H new ATOM 0 HG3 LYS A 27 5.075 -3.674 1.575 1.00 1.21 H new ATOM 0 HD2 LYS A 27 7.202 -3.678 2.457 1.00 1.23 H new ATOM 0 HD3 LYS A 27 6.745 -2.767 3.883 1.00 1.23 H new ATOM 0 HE2 LYS A 27 5.805 -4.680 4.970 1.00 1.35 H new ATOM 0 HE3 LYS A 27 5.634 -5.568 3.469 1.00 1.35 H new ATOM 0 HZ1 LYS A 27 7.383 -6.460 4.820 1.00 2.09 H new ATOM 0 HZ2 LYS A 27 8.026 -5.827 3.382 1.00 2.09 H new ATOM 0 HZ3 LYS A 27 8.192 -4.967 4.837 1.00 2.09 H new ATOM 366 N CYS A 28 1.909 -2.402 0.721 1.00 0.29 N ATOM 367 CA CYS A 28 1.065 -3.261 -0.096 1.00 0.26 C ATOM 368 C CYS A 28 1.968 -4.085 -0.992 1.00 0.30 C ATOM 369 O CYS A 28 2.810 -3.520 -1.698 1.00 0.50 O ATOM 370 CB CYS A 28 0.086 -2.442 -0.941 1.00 0.41 C ATOM 371 SG CYS A 28 -1.116 -3.469 -1.831 1.00 0.50 S ATOM 0 H CYS A 28 2.196 -1.553 0.234 1.00 0.29 H new ATOM 0 HA CYS A 28 0.470 -3.907 0.550 1.00 0.26 H new ATOM 0 HB2 CYS A 28 -0.448 -1.745 -0.295 1.00 0.41 H new ATOM 0 HB3 CYS A 28 0.647 -1.844 -1.659 1.00 0.41 H new ATOM 376 N ILE A 29 1.859 -5.413 -0.925 1.00 0.22 N ATOM 377 CA ILE A 29 2.613 -6.272 -1.828 1.00 0.30 C ATOM 378 C ILE A 29 1.683 -6.617 -2.986 1.00 0.37 C ATOM 379 O ILE A 29 0.617 -7.180 -2.749 1.00 0.44 O ATOM 380 CB ILE A 29 3.135 -7.499 -1.069 1.00 0.42 C ATOM 381 CG1 ILE A 29 4.306 -7.160 -0.147 1.00 0.65 C ATOM 382 CG2 ILE A 29 3.577 -8.628 -2.007 1.00 0.48 C ATOM 383 CD1 ILE A 29 4.044 -6.029 0.839 1.00 1.34 C ATOM 0 H ILE A 29 1.263 -5.909 -0.262 1.00 0.22 H new ATOM 0 HA ILE A 29 3.500 -5.781 -2.228 1.00 0.30 H new ATOM 0 HB ILE A 29 2.288 -7.837 -0.472 1.00 0.42 H new ATOM 0 HG12 ILE A 29 4.578 -8.054 0.413 1.00 0.65 H new ATOM 0 HG13 ILE A 29 5.167 -6.894 -0.761 1.00 0.65 H new ATOM 0 HG21 ILE A 29 3.937 -9.471 -1.417 1.00 0.48 H new ATOM 0 HG22 ILE A 29 2.731 -8.947 -2.617 1.00 0.48 H new ATOM 0 HG23 ILE A 29 4.377 -8.270 -2.655 1.00 0.48 H new ATOM 0 HD11 ILE A 29 4.933 -5.864 1.448 1.00 1.34 H new ATOM 0 HD12 ILE A 29 3.805 -5.117 0.292 1.00 1.34 H new ATOM 0 HD13 ILE A 29 3.207 -6.295 1.484 1.00 1.34 H new ATOM 395 N LEU A 30 2.072 -6.254 -4.213 1.00 0.42 N ATOM 396 CA LEU A 30 1.361 -6.499 -5.463 1.00 0.55 C ATOM 397 C LEU A 30 1.438 -7.975 -5.831 1.00 0.64 C ATOM 398 O LEU A 30 2.005 -8.369 -6.849 1.00 1.41 O ATOM 399 CB LEU A 30 1.923 -5.571 -6.561 1.00 0.70 C ATOM 400 CG LEU A 30 0.955 -4.442 -6.915 1.00 0.69 C ATOM 401 CD1 LEU A 30 -0.266 -4.970 -7.677 1.00 2.10 C ATOM 402 CD2 LEU A 30 0.573 -3.645 -5.664 1.00 1.95 C ATOM 0 H LEU A 30 2.946 -5.751 -4.364 1.00 0.42 H new ATOM 0 HA LEU A 30 0.303 -6.264 -5.350 1.00 0.55 H new ATOM 0 HB2 LEU A 30 2.868 -5.145 -6.225 1.00 0.70 H new ATOM 0 HB3 LEU A 30 2.137 -6.157 -7.455 1.00 0.70 H new ATOM 0 HG LEU A 30 1.461 -3.752 -7.591 1.00 0.69 H new ATOM 0 HD11 LEU A 30 -0.934 -4.141 -7.913 1.00 2.10 H new ATOM 0 HD12 LEU A 30 0.060 -5.448 -8.601 1.00 2.10 H new ATOM 0 HD13 LEU A 30 -0.794 -5.697 -7.060 1.00 2.10 H new ATOM 0 HD21 LEU A 30 -0.116 -2.846 -5.938 1.00 1.95 H new ATOM 0 HD22 LEU A 30 0.093 -4.307 -4.943 1.00 1.95 H new ATOM 0 HD23 LEU A 30 1.470 -3.214 -5.220 1.00 1.95 H new ATOM 488 N ASN A 37 -2.847 -8.462 -4.100 1.00 1.00 N ATOM 489 CA ASN A 37 -2.608 -7.330 -3.199 1.00 0.61 C ATOM 490 C ASN A 37 -2.852 -7.632 -1.711 1.00 0.46 C ATOM 491 O ASN A 37 -3.869 -8.213 -1.345 1.00 0.61 O ATOM 492 CB ASN A 37 -3.460 -6.121 -3.594 1.00 0.55 C ATOM 493 CG ASN A 37 -3.083 -5.601 -4.973 1.00 0.93 C ATOM 494 OD1 ASN A 37 -3.168 -6.340 -5.950 1.00 1.85 O ATOM 495 ND2 ASN A 37 -2.645 -4.348 -5.068 1.00 1.00 N ATOM 0 HA ASN A 37 -1.546 -7.114 -3.314 1.00 0.61 H new ATOM 0 HB2 ASN A 37 -4.514 -6.398 -3.584 1.00 0.55 H new ATOM 0 HB3 ASN A 37 -3.332 -5.328 -2.857 1.00 0.55 H new ATOM 0 HD21 ASN A 37 -2.366 -3.972 -5.975 1.00 1.00 H new ATOM 0 HD22 ASN A 37 -2.588 -3.763 -4.234 1.00 1.00 H new ATOM 502 N GLN A 38 -1.873 -7.269 -0.859 1.00 0.37 N ATOM 503 CA GLN A 38 -1.927 -7.478 0.591 1.00 0.32 C ATOM 504 C GLN A 38 -1.148 -6.397 1.342 1.00 0.27 C ATOM 505 O GLN A 38 0.048 -6.240 1.100 1.00 0.35 O ATOM 506 CB GLN A 38 -1.394 -8.869 0.951 1.00 0.39 C ATOM 507 CG GLN A 38 -0.058 -9.240 0.293 1.00 1.32 C ATOM 508 CD GLN A 38 0.935 -9.840 1.287 1.00 2.11 C ATOM 509 OE1 GLN A 38 2.038 -9.340 1.473 1.00 3.17 O ATOM 510 NE2 GLN A 38 0.550 -10.924 1.954 1.00 2.54 N ATOM 0 H GLN A 38 -1.013 -6.817 -1.169 1.00 0.37 H new ATOM 0 HA GLN A 38 -2.971 -7.410 0.898 1.00 0.32 H new ATOM 0 HB2 GLN A 38 -1.278 -8.929 2.033 1.00 0.39 H new ATOM 0 HB3 GLN A 38 -2.140 -9.612 0.669 1.00 0.39 H new ATOM 0 HG2 GLN A 38 -0.238 -9.953 -0.511 1.00 1.32 H new ATOM 0 HG3 GLN A 38 0.379 -8.351 -0.161 1.00 1.32 H new ATOM 0 HE21 GLN A 38 -0.372 -11.326 1.785 1.00 2.54 H new ATOM 0 HE22 GLN A 38 1.177 -11.354 2.634 1.00 2.54 H new ATOM 519 N CYS A 39 -1.812 -5.649 2.233 1.00 0.28 N ATOM 520 CA CYS A 39 -1.181 -4.575 2.993 1.00 0.26 C ATOM 521 C CYS A 39 -0.673 -5.129 4.321 1.00 0.26 C ATOM 522 O CYS A 39 -1.465 -5.384 5.225 1.00 0.35 O ATOM 523 CB CYS A 39 -2.176 -3.436 3.240 1.00 0.33 C ATOM 524 SG CYS A 39 -1.594 -2.124 4.339 1.00 0.32 S ATOM 0 H CYS A 39 -2.802 -5.776 2.443 1.00 0.28 H new ATOM 0 HA CYS A 39 -0.343 -4.177 2.421 1.00 0.26 H new ATOM 0 HB2 CYS A 39 -2.440 -2.992 2.280 1.00 0.33 H new ATOM 0 HB3 CYS A 39 -3.090 -3.858 3.658 1.00 0.33 H new ATOM 529 N VAL A 40 0.637 -5.352 4.430 1.00 0.26 N ATOM 530 CA VAL A 40 1.265 -5.961 5.599 1.00 0.30 C ATOM 531 C VAL A 40 2.119 -4.927 6.316 1.00 0.41 C ATOM 532 O VAL A 40 2.506 -3.918 5.730 1.00 0.64 O ATOM 533 CB VAL A 40 2.104 -7.184 5.186 1.00 0.42 C ATOM 534 CG1 VAL A 40 1.270 -8.184 4.381 1.00 0.58 C ATOM 535 CG2 VAL A 40 3.363 -6.790 4.401 1.00 0.54 C ATOM 0 H VAL A 40 1.301 -5.110 3.695 1.00 0.26 H new ATOM 0 HA VAL A 40 0.490 -6.308 6.283 1.00 0.30 H new ATOM 0 HB VAL A 40 2.428 -7.662 6.110 1.00 0.42 H new ATOM 0 HG11 VAL A 40 1.891 -9.036 4.104 1.00 0.58 H new ATOM 0 HG12 VAL A 40 0.431 -8.528 4.986 1.00 0.58 H new ATOM 0 HG13 VAL A 40 0.894 -7.701 3.479 1.00 0.58 H new ATOM 0 HG21 VAL A 40 3.920 -7.688 4.133 1.00 0.54 H new ATOM 0 HG22 VAL A 40 3.075 -6.258 3.495 1.00 0.54 H new ATOM 0 HG23 VAL A 40 3.989 -6.145 5.017 1.00 0.54 H new ATOM 545 N THR A 41 2.420 -5.176 7.587 1.00 0.43 N ATOM 546 CA THR A 41 3.190 -4.259 8.397 1.00 0.53 C ATOM 547 C THR A 41 4.632 -4.168 7.878 1.00 0.60 C ATOM 548 O THR A 41 5.168 -5.133 7.328 1.00 0.80 O ATOM 549 CB THR A 41 3.122 -4.720 9.861 1.00 0.73 C ATOM 550 OG1 THR A 41 2.063 -5.649 10.032 1.00 2.26 O ATOM 551 CG2 THR A 41 2.895 -3.534 10.805 1.00 1.85 C ATOM 0 H THR A 41 2.133 -6.023 8.078 1.00 0.43 H new ATOM 0 HA THR A 41 2.774 -3.254 8.334 1.00 0.53 H new ATOM 0 HB THR A 41 4.075 -5.190 10.104 1.00 0.73 H new ATOM 0 HG1 THR A 41 2.029 -5.938 10.968 1.00 2.26 H new ATOM 0 HG21 THR A 41 2.851 -3.891 11.834 1.00 1.85 H new ATOM 0 HG22 THR A 41 3.716 -2.824 10.702 1.00 1.85 H new ATOM 0 HG23 THR A 41 1.956 -3.042 10.552 1.00 1.85 H new ATOM 559 N GLY A 42 5.256 -3.003 8.046 1.00 0.66 N ATOM 560 CA GLY A 42 6.572 -2.671 7.531 1.00 0.90 C ATOM 561 C GLY A 42 6.474 -1.341 6.791 1.00 0.98 C ATOM 562 O GLY A 42 5.785 -1.261 5.777 1.00 2.29 O ATOM 0 H GLY A 42 4.835 -2.235 8.569 1.00 0.66 H new ATOM 0 HA2 GLY A 42 7.292 -2.600 8.346 1.00 0.90 H new ATOM 0 HA3 GLY A 42 6.926 -3.454 6.860 1.00 0.90 H new ATOM 566 N GLU A 43 7.144 -0.305 7.301 1.00 0.77 N ATOM 567 CA GLU A 43 7.173 1.011 6.679 1.00 0.69 C ATOM 568 C GLU A 43 7.679 0.879 5.233 1.00 0.74 C ATOM 569 O GLU A 43 8.763 0.341 5.007 1.00 1.30 O ATOM 570 CB GLU A 43 8.038 1.954 7.535 1.00 0.95 C ATOM 571 CG GLU A 43 7.537 3.403 7.515 1.00 1.78 C ATOM 572 CD GLU A 43 8.361 4.271 8.457 1.00 2.26 C ATOM 573 OE1 GLU A 43 9.590 4.326 8.245 1.00 2.54 O ATOM 574 OE2 GLU A 43 7.743 4.841 9.383 1.00 3.24 O ATOM 0 H GLU A 43 7.684 -0.361 8.164 1.00 0.77 H new ATOM 0 HA GLU A 43 6.174 1.444 6.630 1.00 0.69 H new ATOM 0 HB2 GLU A 43 8.052 1.593 8.564 1.00 0.95 H new ATOM 0 HB3 GLU A 43 9.066 1.925 7.173 1.00 0.95 H new ATOM 0 HG2 GLU A 43 7.597 3.800 6.501 1.00 1.78 H new ATOM 0 HG3 GLU A 43 6.488 3.434 7.808 1.00 1.78 H new ATOM 581 N GLY A 44 6.870 1.316 4.262 1.00 0.55 N ATOM 582 CA GLY A 44 7.178 1.282 2.835 1.00 0.57 C ATOM 583 C GLY A 44 7.258 2.703 2.278 1.00 0.53 C ATOM 584 O GLY A 44 7.193 3.670 3.036 1.00 0.60 O ATOM 0 H GLY A 44 5.952 1.716 4.458 1.00 0.55 H new ATOM 0 HA2 GLY A 44 8.124 0.766 2.672 1.00 0.57 H new ATOM 0 HA3 GLY A 44 6.412 0.718 2.303 1.00 0.57 H new ATOM 588 N THR A 45 7.390 2.834 0.955 1.00 0.56 N ATOM 589 CA THR A 45 7.530 4.131 0.289 1.00 0.61 C ATOM 590 C THR A 45 6.159 4.591 -0.234 1.00 0.47 C ATOM 591 O THR A 45 5.357 3.732 -0.587 1.00 0.46 O ATOM 592 CB THR A 45 8.598 4.007 -0.814 1.00 0.80 C ATOM 593 OG1 THR A 45 9.105 5.279 -1.154 1.00 2.00 O ATOM 594 CG2 THR A 45 8.120 3.312 -2.087 1.00 1.42 C ATOM 0 H THR A 45 7.403 2.041 0.314 1.00 0.56 H new ATOM 0 HA THR A 45 7.869 4.900 0.983 1.00 0.61 H new ATOM 0 HB THR A 45 9.375 3.375 -0.384 1.00 0.80 H new ATOM 0 HG1 THR A 45 9.784 5.184 -1.855 1.00 2.00 H new ATOM 0 HG21 THR A 45 8.937 3.270 -2.807 1.00 1.42 H new ATOM 0 HG22 THR A 45 7.794 2.300 -1.848 1.00 1.42 H new ATOM 0 HG23 THR A 45 7.287 3.870 -2.515 1.00 1.42 H new ATOM 602 N PRO A 46 5.841 5.896 -0.280 1.00 0.49 N ATOM 603 CA PRO A 46 4.550 6.367 -0.771 1.00 0.49 C ATOM 604 C PRO A 46 4.451 6.311 -2.296 1.00 0.48 C ATOM 605 O PRO A 46 5.421 6.606 -2.992 1.00 0.62 O ATOM 606 CB PRO A 46 4.395 7.785 -0.216 1.00 0.66 C ATOM 607 CG PRO A 46 5.819 8.264 0.068 1.00 0.75 C ATOM 608 CD PRO A 46 6.636 6.984 0.266 1.00 0.63 C ATOM 0 HA PRO A 46 3.736 5.725 -0.433 1.00 0.49 H new ATOM 0 HB2 PRO A 46 3.897 8.436 -0.934 1.00 0.66 H new ATOM 0 HB3 PRO A 46 3.790 7.789 0.691 1.00 0.66 H new ATOM 0 HG2 PRO A 46 6.208 8.857 -0.760 1.00 0.75 H new ATOM 0 HG3 PRO A 46 5.853 8.895 0.956 1.00 0.75 H new ATOM 0 HD2 PRO A 46 7.597 7.055 -0.243 1.00 0.63 H new ATOM 0 HD3 PRO A 46 6.846 6.818 1.323 1.00 0.63 H new ATOM 616 N LYS A 47 3.272 5.939 -2.821 1.00 0.47 N ATOM 617 CA LYS A 47 3.024 5.956 -4.260 1.00 0.50 C ATOM 618 C LYS A 47 3.399 7.311 -4.874 1.00 0.52 C ATOM 619 O LYS A 47 3.047 8.349 -4.314 1.00 0.67 O ATOM 620 CB LYS A 47 1.556 5.602 -4.599 1.00 0.59 C ATOM 621 CG LYS A 47 1.471 4.322 -5.441 1.00 1.43 C ATOM 622 CD LYS A 47 0.402 4.309 -6.544 1.00 0.83 C ATOM 623 CE LYS A 47 0.957 4.615 -7.951 1.00 1.30 C ATOM 624 NZ LYS A 47 1.039 6.057 -8.272 1.00 2.35 N ATOM 0 H LYS A 47 2.478 5.623 -2.264 1.00 0.47 H new ATOM 0 HA LYS A 47 3.662 5.188 -4.697 1.00 0.50 H new ATOM 0 HB2 LYS A 47 0.989 5.472 -3.677 1.00 0.59 H new ATOM 0 HB3 LYS A 47 1.097 6.428 -5.142 1.00 0.59 H new ATOM 0 HG2 LYS A 47 2.443 4.150 -5.903 1.00 1.43 H new ATOM 0 HG3 LYS A 47 1.283 3.483 -4.771 1.00 1.43 H new ATOM 0 HD2 LYS A 47 -0.080 3.332 -6.558 1.00 0.83 H new ATOM 0 HD3 LYS A 47 -0.368 5.041 -6.300 1.00 0.83 H new ATOM 0 HE2 LYS A 47 1.951 4.178 -8.040 1.00 1.30 H new ATOM 0 HE3 LYS A 47 0.326 4.125 -8.692 1.00 1.30 H new ATOM 0 HZ1 LYS A 47 1.421 6.178 -9.232 1.00 2.35 H new ATOM 0 HZ2 LYS A 47 0.090 6.479 -8.221 1.00 2.35 H new ATOM 0 HZ3 LYS A 47 1.665 6.530 -7.589 1.00 2.35 H new