USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 174 hydrogens (3 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 Set 1.1: A 27 LYS NZ :NH3+ 154:sc= -4.59! (180deg=-4.81!) USER MOD Set 1.2: A 28 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 15 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 16 ASN : amide:sc= -5.21! C(o=-5.2!,f=-9.7!) USER MOD Single : A 19 THR OG1 : rot -5:sc= -0.0785 USER MOD Single : A 33 HIS : no HD1:sc= -4.03 K(o=-4,f=-2.9!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 12 9.200 4.309 -5.941 1.00 0.00 C HETATM 2 O ACE A 12 8.135 4.815 -5.642 1.00 0.00 O HETATM 3 CH3 ACE A 12 10.423 5.167 -6.267 1.00 0.00 C HETATM 0 H1 ACE A 12 11.227 4.936 -5.568 1.00 0.00 H new HETATM 0 H2 ACE A 12 10.755 4.956 -7.284 1.00 0.00 H new HETATM 0 H3 ACE A 12 10.161 6.222 -6.182 1.00 0.00 H new ATOM 7 N GLU A 13 9.343 3.014 -5.993 1.00 0.00 N ATOM 8 CA GLU A 13 8.189 2.121 -5.686 1.00 0.00 C ATOM 9 C GLU A 13 8.551 1.166 -4.545 1.00 0.00 C ATOM 10 O GLU A 13 8.383 -0.032 -4.660 1.00 0.00 O ATOM 11 CB GLU A 13 7.937 1.343 -6.976 1.00 0.00 C ATOM 12 CG GLU A 13 7.440 2.303 -8.060 1.00 0.00 C ATOM 13 CD GLU A 13 7.103 1.513 -9.326 1.00 0.00 C ATOM 14 OE1 GLU A 13 7.333 0.314 -9.331 1.00 0.00 O ATOM 15 OE2 GLU A 13 6.623 2.119 -10.268 1.00 0.00 O ATOM 0 H GLU A 13 10.210 2.534 -6.235 1.00 0.00 H new ATOM 0 HA GLU A 13 7.308 2.678 -5.368 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.854 0.852 -7.302 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.200 0.559 -6.803 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.559 2.840 -7.709 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.204 3.050 -8.277 1.00 0.00 H new ATOM 22 N PRO A 14 9.037 1.734 -3.476 1.00 0.00 N ATOM 23 CA PRO A 14 9.430 0.928 -2.295 1.00 0.00 C ATOM 24 C PRO A 14 8.187 0.400 -1.571 1.00 0.00 C ATOM 25 O PRO A 14 8.222 -0.633 -0.933 1.00 0.00 O ATOM 26 CB PRO A 14 10.187 1.921 -1.420 1.00 0.00 C ATOM 27 CG PRO A 14 9.662 3.264 -1.819 1.00 0.00 C ATOM 28 CD PRO A 14 9.267 3.168 -3.269 1.00 0.00 C ATOM 0 HA PRO A 14 10.027 0.053 -2.552 1.00 0.00 H new ATOM 0 HB2 PRO A 14 10.013 1.727 -0.362 1.00 0.00 H new ATOM 0 HB3 PRO A 14 11.262 1.852 -1.584 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.806 3.542 -1.204 1.00 0.00 H new ATOM 0 HG3 PRO A 14 10.421 4.033 -1.676 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.370 3.751 -3.479 1.00 0.00 H new ATOM 0 HD3 PRO A 14 10.053 3.545 -3.923 1.00 0.00 H new ATOM 36 N TYR A 15 7.090 1.102 -1.664 1.00 0.00 N ATOM 37 CA TYR A 15 5.847 0.642 -0.978 1.00 0.00 C ATOM 38 C TYR A 15 5.344 -0.665 -1.598 1.00 0.00 C ATOM 39 O TYR A 15 4.756 -1.492 -0.930 1.00 0.00 O ATOM 40 CB TYR A 15 4.833 1.765 -1.195 1.00 0.00 C ATOM 41 CG TYR A 15 4.589 1.956 -2.673 1.00 0.00 C ATOM 42 CD1 TYR A 15 3.619 1.188 -3.329 1.00 0.00 C ATOM 43 CD2 TYR A 15 5.329 2.907 -3.388 1.00 0.00 C ATOM 44 CE1 TYR A 15 3.389 1.369 -4.698 1.00 0.00 C ATOM 45 CE2 TYR A 15 5.099 3.089 -4.757 1.00 0.00 C ATOM 46 CZ TYR A 15 4.128 2.320 -5.411 1.00 0.00 C ATOM 47 OH TYR A 15 3.901 2.501 -6.761 1.00 0.00 O ATOM 0 H TYR A 15 7.000 1.974 -2.185 1.00 0.00 H new ATOM 0 HA TYR A 15 6.014 0.443 0.081 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.897 1.525 -0.691 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.203 2.691 -0.756 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.048 0.455 -2.778 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.077 3.500 -2.883 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.642 0.775 -5.204 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.670 3.822 -5.308 1.00 0.00 H new ATOM 0 HH TYR A 15 4.498 3.199 -7.102 1.00 0.00 H new ATOM 57 N ASN A 16 5.569 -0.857 -2.869 1.00 0.00 N ATOM 58 CA ASN A 16 5.101 -2.110 -3.531 1.00 0.00 C ATOM 59 C ASN A 16 5.787 -3.329 -2.907 1.00 0.00 C ATOM 60 O ASN A 16 5.351 -4.451 -3.074 1.00 0.00 O ATOM 61 CB ASN A 16 5.515 -1.963 -4.994 1.00 0.00 C ATOM 62 CG ASN A 16 4.428 -1.210 -5.764 1.00 0.00 C ATOM 63 OD1 ASN A 16 3.278 -1.210 -5.373 1.00 0.00 O ATOM 64 ND2 ASN A 16 4.749 -0.562 -6.852 1.00 0.00 N ATOM 0 H ASN A 16 6.057 -0.201 -3.479 1.00 0.00 H new ATOM 0 HA ASN A 16 4.027 -2.256 -3.420 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.461 -1.426 -5.062 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.674 -2.946 -5.438 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.034 -0.056 -7.374 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.715 -0.562 -7.180 1.00 0.00 H new ATOM 71 N GLU A 17 6.859 -3.118 -2.197 1.00 0.00 N ATOM 72 CA GLU A 17 7.575 -4.267 -1.574 1.00 0.00 C ATOM 73 C GLU A 17 6.824 -4.765 -0.338 1.00 0.00 C ATOM 74 O GLU A 17 6.745 -5.953 -0.089 1.00 0.00 O ATOM 75 CB GLU A 17 8.944 -3.716 -1.184 1.00 0.00 C ATOM 76 CG GLU A 17 9.770 -4.827 -0.537 1.00 0.00 C ATOM 77 CD GLU A 17 11.235 -4.395 -0.457 1.00 0.00 C ATOM 78 OE1 GLU A 17 11.616 -3.522 -1.218 1.00 0.00 O ATOM 79 OE2 GLU A 17 11.952 -4.946 0.362 1.00 0.00 O ATOM 0 H GLU A 17 7.271 -2.202 -2.021 1.00 0.00 H new ATOM 0 HA GLU A 17 7.653 -5.116 -2.253 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.458 -3.331 -2.065 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.829 -2.882 -0.492 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.389 -5.043 0.461 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.682 -5.745 -1.118 1.00 0.00 H new ATOM 86 N TRP A 18 6.273 -3.877 0.444 1.00 0.00 N ATOM 87 CA TRP A 18 5.535 -4.329 1.657 1.00 0.00 C ATOM 88 C TRP A 18 4.057 -3.939 1.563 1.00 0.00 C ATOM 89 O TRP A 18 3.184 -4.691 1.951 1.00 0.00 O ATOM 90 CB TRP A 18 6.203 -3.619 2.830 1.00 0.00 C ATOM 91 CG TRP A 18 6.262 -2.159 2.551 1.00 0.00 C ATOM 92 CD1 TRP A 18 7.308 -1.532 1.983 1.00 0.00 C ATOM 93 CD2 TRP A 18 5.256 -1.142 2.807 1.00 0.00 C ATOM 94 NE1 TRP A 18 7.019 -0.183 1.882 1.00 0.00 N ATOM 95 CE2 TRP A 18 5.759 0.105 2.374 1.00 0.00 C ATOM 96 CE3 TRP A 18 3.968 -1.183 3.369 1.00 0.00 C ATOM 97 CZ2 TRP A 18 5.009 1.277 2.495 1.00 0.00 C ATOM 98 CZ3 TRP A 18 3.210 -0.008 3.492 1.00 0.00 C ATOM 99 CH2 TRP A 18 3.729 1.219 3.056 1.00 0.00 C ATOM 0 H TRP A 18 6.301 -2.868 0.298 1.00 0.00 H new ATOM 0 HA TRP A 18 5.569 -5.413 1.770 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.644 -3.803 3.748 1.00 0.00 H new ATOM 0 HB3 TRP A 18 7.208 -4.013 2.984 1.00 0.00 H new ATOM 0 HD1 TRP A 18 8.223 -2.005 1.659 1.00 0.00 H new ATOM 0 HE1 TRP A 18 7.656 0.513 1.493 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.560 -2.124 3.708 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 5.414 2.220 2.158 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 2.221 -0.050 3.925 1.00 0.00 H new ATOM 0 HH2 TRP A 18 3.141 2.119 3.153 1.00 0.00 H new ATOM 110 N THR A 19 3.765 -2.770 1.058 1.00 0.00 N ATOM 111 CA THR A 19 2.339 -2.348 0.953 1.00 0.00 C ATOM 112 C THR A 19 1.514 -3.449 0.287 1.00 0.00 C ATOM 113 O THR A 19 0.433 -3.782 0.732 1.00 0.00 O ATOM 114 CB THR A 19 2.345 -1.087 0.091 1.00 0.00 C ATOM 115 OG1 THR A 19 3.236 -0.134 0.655 1.00 0.00 O ATOM 116 CG2 THR A 19 0.933 -0.500 0.041 1.00 0.00 C ATOM 0 H THR A 19 4.447 -2.093 0.716 1.00 0.00 H new ATOM 0 HA THR A 19 1.896 -2.161 1.931 1.00 0.00 H new ATOM 0 HB THR A 19 2.671 -1.336 -0.919 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.580 -0.472 1.508 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.935 0.400 -0.574 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.250 -1.232 -0.389 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.607 -0.249 1.051 1.00 0.00 H new ATOM 124 N LEU A 20 2.011 -4.031 -0.769 1.00 0.00 N ATOM 125 CA LEU A 20 1.242 -5.118 -1.436 1.00 0.00 C ATOM 126 C LEU A 20 0.742 -6.103 -0.379 1.00 0.00 C ATOM 127 O LEU A 20 -0.437 -6.380 -0.282 1.00 0.00 O ATOM 128 CB LEU A 20 2.236 -5.790 -2.388 1.00 0.00 C ATOM 129 CG LEU A 20 2.101 -5.183 -3.790 1.00 0.00 C ATOM 130 CD1 LEU A 20 1.967 -3.661 -3.689 1.00 0.00 C ATOM 131 CD2 LEU A 20 3.343 -5.526 -4.615 1.00 0.00 C ATOM 0 H LEU A 20 2.909 -3.803 -1.196 1.00 0.00 H new ATOM 0 HA LEU A 20 0.369 -4.750 -1.975 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.253 -5.657 -2.020 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.049 -6.863 -2.426 1.00 0.00 H new ATOM 0 HG LEU A 20 1.213 -5.592 -4.272 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.872 -3.237 -4.689 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.082 -3.412 -3.103 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.852 -3.249 -3.203 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.248 -5.095 -5.612 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.228 -5.119 -4.126 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.439 -6.609 -4.695 1.00 0.00 H new ATOM 143 N GLU A 21 1.627 -6.617 0.430 1.00 0.00 N ATOM 144 CA GLU A 21 1.192 -7.564 1.495 1.00 0.00 C ATOM 145 C GLU A 21 0.436 -6.793 2.579 1.00 0.00 C ATOM 146 O GLU A 21 -0.249 -7.364 3.405 1.00 0.00 O ATOM 147 CB GLU A 21 2.483 -8.165 2.051 1.00 0.00 C ATOM 148 CG GLU A 21 2.142 -9.154 3.169 1.00 0.00 C ATOM 149 CD GLU A 21 3.376 -9.382 4.044 1.00 0.00 C ATOM 150 OE1 GLU A 21 4.472 -9.173 3.553 1.00 0.00 O ATOM 151 OE2 GLU A 21 3.201 -9.761 5.190 1.00 0.00 O ATOM 0 H GLU A 21 2.628 -6.423 0.400 1.00 0.00 H new ATOM 0 HA GLU A 21 0.524 -8.341 1.123 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.033 -8.671 1.258 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.130 -7.375 2.433 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.321 -8.767 3.773 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.806 -10.099 2.743 1.00 0.00 H new ATOM 158 N LEU A 22 0.550 -5.492 2.567 1.00 0.00 N ATOM 159 CA LEU A 22 -0.168 -4.662 3.575 1.00 0.00 C ATOM 160 C LEU A 22 -1.634 -4.524 3.162 1.00 0.00 C ATOM 161 O LEU A 22 -2.519 -4.414 3.988 1.00 0.00 O ATOM 162 CB LEU A 22 0.531 -3.302 3.536 1.00 0.00 C ATOM 163 CG LEU A 22 0.004 -2.408 4.660 1.00 0.00 C ATOM 164 CD1 LEU A 22 -1.384 -1.885 4.284 1.00 0.00 C ATOM 165 CD2 LEU A 22 -0.081 -3.212 5.959 1.00 0.00 C ATOM 0 H LEU A 22 1.113 -4.966 1.898 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.148 -5.096 4.575 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.608 -3.435 3.641 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.361 -2.825 2.571 1.00 0.00 H new ATOM 0 HG LEU A 22 0.681 -1.566 4.804 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.762 -1.248 5.084 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.318 -1.309 3.361 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.063 -2.726 4.139 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.457 -2.573 6.758 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.757 -4.056 5.821 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.910 -3.580 6.224 1.00 0.00 H new ATOM 177 N LEU A 23 -1.892 -4.541 1.883 1.00 0.00 N ATOM 178 CA LEU A 23 -3.293 -4.426 1.399 1.00 0.00 C ATOM 179 C LEU A 23 -3.813 -5.810 1.006 1.00 0.00 C ATOM 180 O LEU A 23 -5.004 -6.027 0.893 1.00 0.00 O ATOM 181 CB LEU A 23 -3.223 -3.502 0.181 1.00 0.00 C ATOM 182 CG LEU A 23 -2.793 -2.103 0.630 1.00 0.00 C ATOM 183 CD1 LEU A 23 -2.488 -1.246 -0.599 1.00 0.00 C ATOM 184 CD2 LEU A 23 -3.921 -1.455 1.435 1.00 0.00 C ATOM 0 H LEU A 23 -1.188 -4.630 1.150 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.969 -4.031 2.158 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.515 -3.896 -0.548 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.195 -3.456 -0.311 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.901 -2.180 1.252 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.182 -0.249 -0.281 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.684 -1.707 -1.173 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.380 -1.170 -1.220 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.614 -0.459 1.754 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.813 -1.378 0.814 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.140 -2.066 2.311 1.00 0.00 H new ATOM 196 N GLU A 24 -2.930 -6.754 0.810 1.00 0.00 N ATOM 197 CA GLU A 24 -3.385 -8.124 0.442 1.00 0.00 C ATOM 198 C GLU A 24 -4.497 -8.544 1.398 1.00 0.00 C ATOM 199 O GLU A 24 -5.368 -9.320 1.061 1.00 0.00 O ATOM 200 CB GLU A 24 -2.158 -9.020 0.610 1.00 0.00 C ATOM 201 CG GLU A 24 -1.328 -8.993 -0.674 1.00 0.00 C ATOM 202 CD GLU A 24 -1.843 -10.066 -1.636 1.00 0.00 C ATOM 203 OE1 GLU A 24 -2.481 -10.996 -1.169 1.00 0.00 O ATOM 204 OE2 GLU A 24 -1.590 -9.940 -2.822 1.00 0.00 O ATOM 0 H GLU A 24 -1.920 -6.635 0.889 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.776 -8.184 -0.574 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.557 -8.677 1.452 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.468 -10.041 0.834 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.392 -8.010 -1.141 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.277 -9.169 -0.444 1.00 0.00 H new ATOM 211 N GLU A 25 -4.481 -8.010 2.588 1.00 0.00 N ATOM 212 CA GLU A 25 -5.546 -8.349 3.571 1.00 0.00 C ATOM 213 C GLU A 25 -6.756 -7.449 3.322 1.00 0.00 C ATOM 214 O GLU A 25 -7.883 -7.811 3.597 1.00 0.00 O ATOM 215 CB GLU A 25 -4.931 -8.071 4.941 1.00 0.00 C ATOM 216 CG GLU A 25 -4.808 -6.561 5.148 1.00 0.00 C ATOM 217 CD GLU A 25 -4.120 -6.282 6.486 1.00 0.00 C ATOM 218 OE1 GLU A 25 -3.787 -7.238 7.168 1.00 0.00 O ATOM 219 OE2 GLU A 25 -3.939 -5.119 6.805 1.00 0.00 O ATOM 0 H GLU A 25 -3.776 -7.353 2.922 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.884 -9.382 3.495 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.551 -8.507 5.725 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -3.950 -8.540 5.013 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -4.236 -6.117 4.333 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.795 -6.100 5.132 1.00 0.00 H new ATOM 226 N LEU A 26 -6.527 -6.281 2.782 1.00 0.00 N ATOM 227 CA LEU A 26 -7.658 -5.359 2.489 1.00 0.00 C ATOM 228 C LEU A 26 -8.348 -5.808 1.200 1.00 0.00 C ATOM 229 O LEU A 26 -9.528 -5.595 1.003 1.00 0.00 O ATOM 230 CB LEU A 26 -7.021 -3.981 2.304 1.00 0.00 C ATOM 231 CG LEU A 26 -6.748 -3.349 3.671 1.00 0.00 C ATOM 232 CD1 LEU A 26 -6.213 -1.927 3.481 1.00 0.00 C ATOM 233 CD2 LEU A 26 -8.048 -3.299 4.476 1.00 0.00 C ATOM 0 H LEU A 26 -5.604 -5.927 2.532 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.407 -5.347 3.281 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.091 -4.072 1.743 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.683 -3.339 1.722 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.009 -3.946 4.206 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.019 -1.478 4.455 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.288 -1.960 2.906 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.951 -1.329 2.946 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.856 -2.849 5.450 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.785 -2.702 3.940 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.430 -4.311 4.613 1.00 0.00 H new ATOM 245 N LYS A 27 -7.614 -6.441 0.324 1.00 0.00 N ATOM 246 CA LYS A 27 -8.213 -6.920 -0.950 1.00 0.00 C ATOM 247 C LYS A 27 -9.319 -7.928 -0.645 1.00 0.00 C ATOM 248 O LYS A 27 -10.387 -7.888 -1.222 1.00 0.00 O ATOM 249 CB LYS A 27 -7.065 -7.603 -1.690 1.00 0.00 C ATOM 250 CG LYS A 27 -7.533 -8.038 -3.079 1.00 0.00 C ATOM 251 CD LYS A 27 -6.642 -9.174 -3.590 1.00 0.00 C ATOM 252 CE LYS A 27 -6.679 -10.348 -2.604 1.00 0.00 C ATOM 253 NZ LYS A 27 -8.120 -10.534 -2.275 1.00 0.00 N ATOM 0 H LYS A 27 -6.622 -6.646 0.439 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.655 -6.114 -1.537 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.219 -6.921 -1.778 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.719 -8.468 -1.125 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.571 -8.368 -3.037 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.494 -7.194 -3.768 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.982 -9.502 -4.572 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.618 -8.820 -3.709 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.257 -11.249 -3.048 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.095 -10.130 -1.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.287 -11.521 -1.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.382 -9.901 -1.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.698 -10.310 -3.110 1.00 0.00 H new ATOM 267 N SER A 28 -9.069 -8.830 0.265 1.00 0.00 N ATOM 268 CA SER A 28 -10.108 -9.836 0.613 1.00 0.00 C ATOM 269 C SER A 28 -11.366 -9.107 1.070 1.00 0.00 C ATOM 270 O SER A 28 -12.470 -9.458 0.704 1.00 0.00 O ATOM 271 CB SER A 28 -9.506 -10.659 1.753 1.00 0.00 C ATOM 272 OG SER A 28 -8.418 -11.426 1.259 1.00 0.00 O ATOM 0 H SER A 28 -8.192 -8.912 0.780 1.00 0.00 H new ATOM 0 HA SER A 28 -10.384 -10.474 -0.227 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.167 -10.000 2.552 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.263 -11.316 2.181 1.00 0.00 H new ATOM 0 HG SER A 28 -8.031 -11.952 1.989 1.00 0.00 H new ATOM 278 N GLU A 29 -11.205 -8.073 1.849 1.00 0.00 N ATOM 279 CA GLU A 29 -12.392 -7.303 2.301 1.00 0.00 C ATOM 280 C GLU A 29 -13.056 -6.691 1.073 1.00 0.00 C ATOM 281 O GLU A 29 -14.233 -6.869 0.834 1.00 0.00 O ATOM 282 CB GLU A 29 -11.843 -6.220 3.230 1.00 0.00 C ATOM 283 CG GLU A 29 -13.000 -5.385 3.780 1.00 0.00 C ATOM 284 CD GLU A 29 -12.508 -4.545 4.961 1.00 0.00 C ATOM 285 OE1 GLU A 29 -11.360 -4.710 5.341 1.00 0.00 O ATOM 286 OE2 GLU A 29 -13.285 -3.752 5.464 1.00 0.00 O ATOM 0 H GLU A 29 -10.306 -7.731 2.189 1.00 0.00 H new ATOM 0 HA GLU A 29 -13.135 -7.911 2.817 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.288 -6.676 4.050 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.145 -5.581 2.689 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -13.397 -4.736 2.999 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -13.814 -6.037 4.098 1.00 0.00 H new ATOM 293 N ALA A 30 -12.299 -6.003 0.267 1.00 0.00 N ATOM 294 CA ALA A 30 -12.889 -5.421 -0.964 1.00 0.00 C ATOM 295 C ALA A 30 -13.499 -6.559 -1.775 1.00 0.00 C ATOM 296 O ALA A 30 -14.632 -6.491 -2.209 1.00 0.00 O ATOM 297 CB ALA A 30 -11.724 -4.778 -1.711 1.00 0.00 C ATOM 0 H ALA A 30 -11.305 -5.820 0.407 1.00 0.00 H new ATOM 0 HA ALA A 30 -13.669 -4.686 -0.767 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -12.088 -4.327 -2.634 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -11.271 -4.009 -1.085 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -10.980 -5.538 -1.948 1.00 0.00 H new ATOM 303 N VAL A 31 -12.764 -7.629 -1.948 1.00 0.00 N ATOM 304 CA VAL A 31 -13.324 -8.789 -2.694 1.00 0.00 C ATOM 305 C VAL A 31 -14.526 -9.319 -1.916 1.00 0.00 C ATOM 306 O VAL A 31 -15.472 -9.837 -2.475 1.00 0.00 O ATOM 307 CB VAL A 31 -12.212 -9.834 -2.730 1.00 0.00 C ATOM 308 CG1 VAL A 31 -12.734 -11.107 -3.402 1.00 0.00 C ATOM 309 CG2 VAL A 31 -11.025 -9.291 -3.522 1.00 0.00 C ATOM 0 H VAL A 31 -11.810 -7.746 -1.607 1.00 0.00 H new ATOM 0 HA VAL A 31 -13.648 -8.531 -3.702 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.894 -10.062 -1.713 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.942 -11.855 -3.429 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.581 -11.496 -2.837 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.051 -10.878 -4.419 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.232 -10.038 -3.547 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -11.341 -9.063 -4.540 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -10.654 -8.384 -3.045 1.00 0.00 H new ATOM 319 N ARG A 32 -14.488 -9.171 -0.620 1.00 0.00 N ATOM 320 CA ARG A 32 -15.618 -9.635 0.232 1.00 0.00 C ATOM 321 C ARG A 32 -16.790 -8.666 0.092 1.00 0.00 C ATOM 322 O ARG A 32 -17.938 -9.027 0.263 1.00 0.00 O ATOM 323 CB ARG A 32 -15.071 -9.593 1.659 1.00 0.00 C ATOM 324 CG ARG A 32 -14.349 -10.900 1.977 1.00 0.00 C ATOM 325 CD ARG A 32 -13.384 -10.674 3.143 1.00 0.00 C ATOM 326 NE ARG A 32 -13.019 -12.040 3.613 1.00 0.00 N ATOM 327 CZ ARG A 32 -11.951 -12.213 4.343 1.00 0.00 C ATOM 328 NH1 ARG A 32 -11.827 -11.581 5.479 1.00 0.00 N ATOM 329 NH2 ARG A 32 -11.004 -13.016 3.937 1.00 0.00 N ATOM 0 H ARG A 32 -13.714 -8.744 -0.111 1.00 0.00 H new ATOM 0 HA ARG A 32 -15.974 -10.628 -0.043 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -14.386 -8.752 1.771 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -15.886 -9.436 2.366 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -15.072 -11.675 2.233 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.803 -11.250 1.101 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.503 -10.118 2.823 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.855 -10.096 3.938 1.00 0.00 H new ATOM 0 HE ARG A 32 -13.603 -12.839 3.365 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.565 -10.952 5.796 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -10.992 -11.716 6.049 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.099 -13.508 3.049 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.170 -13.151 4.508 1.00 0.00 H new ATOM 343 N HIS A 33 -16.500 -7.430 -0.207 1.00 0.00 N ATOM 344 CA HIS A 33 -17.583 -6.417 -0.348 1.00 0.00 C ATOM 345 C HIS A 33 -17.329 -5.544 -1.580 1.00 0.00 C ATOM 346 O HIS A 33 -17.141 -4.352 -1.410 1.00 0.00 O ATOM 347 CB HIS A 33 -17.500 -5.579 0.932 1.00 0.00 C ATOM 348 CG HIS A 33 -17.315 -6.490 2.118 1.00 0.00 C ATOM 349 ND1 HIS A 33 -18.376 -7.154 2.712 1.00 0.00 N ATOM 350 CD2 HIS A 33 -16.195 -6.865 2.824 1.00 0.00 C ATOM 351 CE1 HIS A 33 -17.880 -7.887 3.725 1.00 0.00 C ATOM 352 NE2 HIS A 33 -16.555 -7.748 3.838 1.00 0.00 N ATOM 353 OXT HIS A 33 -17.328 -6.086 -2.674 1.00 0.00 O ATOM 0 H HIS A 33 -15.555 -7.077 -0.360 1.00 0.00 H new ATOM 0 HA HIS A 33 -18.566 -6.870 -0.478 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -16.669 -4.877 0.866 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -18.408 -4.988 1.052 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -15.190 -6.526 2.622 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -18.480 -8.512 4.369 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -15.941 -8.193 4.520 1.00 0.00 H new TER 361 HIS A 33