USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 107 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 Set 1.1: A 9 ASN : amide:sc=-0.00183 X(o=-2.5,f=-2.6) USER MOD Set 1.2: A 14 THR OG1 : rot -160:sc= -2.47 USER MOD Single : A 1 SER N :NH3+ -113:sc= 0.0565 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot -29:sc= 0.709 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.128 USER MOD Single : A 12 HIS : no HD1:sc= -0.279 X(o=-0.28,f=-0.53) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.493 13.542 13.818 1.00 0.00 N ATOM 2 CA SER A 1 1.471 13.117 12.394 1.00 0.00 C ATOM 3 C SER A 1 2.884 13.013 11.828 1.00 0.00 C ATOM 4 O SER A 1 3.826 13.587 12.376 1.00 0.00 O ATOM 5 CB SER A 1 0.657 14.135 11.595 1.00 0.00 C ATOM 6 OG SER A 1 -0.712 14.093 11.958 1.00 0.00 O ATOM 0 H1 SER A 1 1.155 12.763 14.418 1.00 0.00 H new ATOM 0 H2 SER A 1 2.465 13.792 14.091 1.00 0.00 H new ATOM 0 H3 SER A 1 0.874 14.369 13.943 1.00 0.00 H new ATOM 0 HA SER A 1 1.015 12.130 12.322 1.00 0.00 H new ATOM 0 HB2 SER A 1 1.051 15.136 11.768 1.00 0.00 H new ATOM 0 HB3 SER A 1 0.760 13.931 10.529 1.00 0.00 H new ATOM 0 HG SER A 1 -1.210 14.755 11.434 1.00 0.00 H new ATOM 14 N GLY A 2 3.024 12.279 10.731 1.00 0.00 N ATOM 15 CA GLY A 2 4.324 12.114 10.109 1.00 0.00 C ATOM 16 C GLY A 2 4.573 10.689 9.654 1.00 0.00 C ATOM 17 O GLY A 2 4.925 9.825 10.456 1.00 0.00 O ATOM 0 H GLY A 2 2.260 11.795 10.260 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.401 12.784 9.253 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.101 12.408 10.815 1.00 0.00 H new ATOM 21 N THR A 3 4.388 10.443 8.360 1.00 0.00 N ATOM 22 CA THR A 3 4.594 9.113 7.798 1.00 0.00 C ATOM 23 C THR A 3 4.710 9.177 6.278 1.00 0.00 C ATOM 24 O THR A 3 3.705 9.170 5.568 1.00 0.00 O ATOM 25 CB THR A 3 3.444 8.185 8.194 1.00 0.00 C ATOM 26 OG1 THR A 3 3.307 8.132 9.604 1.00 0.00 O ATOM 27 CG2 THR A 3 3.621 6.767 7.696 1.00 0.00 C ATOM 0 H THR A 3 4.096 11.147 7.682 1.00 0.00 H new ATOM 0 HA THR A 3 5.526 8.717 8.200 1.00 0.00 H new ATOM 0 HB THR A 3 2.555 8.608 7.726 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.179 8.285 10.023 1.00 0.00 H new ATOM 0 HG21 THR A 3 2.771 6.162 8.011 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.682 6.768 6.608 1.00 0.00 H new ATOM 0 HG23 THR A 3 4.538 6.348 8.110 1.00 0.00 H new ATOM 32 N GLU A 4 5.943 9.239 5.787 1.00 0.00 N ATOM 33 CA GLU A 4 6.191 9.304 4.351 1.00 0.00 C ATOM 34 C GLU A 4 7.529 8.662 4.001 1.00 0.00 C ATOM 35 O GLU A 4 8.198 9.076 3.053 1.00 0.00 O ATOM 36 CB GLU A 4 6.167 10.757 3.873 1.00 0.00 C ATOM 37 CG GLU A 4 5.809 10.909 2.404 1.00 0.00 C ATOM 38 CD GLU A 4 4.336 11.201 2.192 1.00 0.00 C ATOM 39 OE1 GLU A 4 3.534 10.244 2.201 1.00 0.00 O ATOM 40 OE2 GLU A 4 3.985 12.387 2.016 1.00 0.00 O ATOM 0 H GLU A 4 6.786 9.246 6.362 1.00 0.00 H new ATOM 0 HA GLU A 4 5.400 8.750 3.845 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.449 11.316 4.473 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.145 11.204 4.048 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.402 11.714 1.970 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.075 9.996 1.872 1.00 0.00 H new ATOM 47 N ALA A 5 7.915 7.650 4.770 1.00 0.00 N ATOM 48 CA ALA A 5 9.173 6.951 4.541 1.00 0.00 C ATOM 49 C ALA A 5 8.984 5.781 3.582 1.00 0.00 C ATOM 50 O ALA A 5 9.297 5.879 2.396 1.00 0.00 O ATOM 51 CB ALA A 5 9.757 6.471 5.862 1.00 0.00 C ATOM 0 H ALA A 5 7.374 7.295 5.558 1.00 0.00 H new ATOM 0 HA ALA A 5 9.872 7.650 4.082 1.00 0.00 H new ATOM 0 HB1 ALA A 5 10.697 5.950 5.677 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.938 7.327 6.512 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.055 5.791 6.345 1.00 0.00 H new ATOM 57 N GLU A 6 8.470 4.674 4.104 1.00 0.00 N ATOM 58 CA GLU A 6 8.238 3.481 3.298 1.00 0.00 C ATOM 59 C GLU A 6 6.840 3.500 2.689 1.00 0.00 C ATOM 60 O GLU A 6 6.622 2.978 1.596 1.00 0.00 O ATOM 61 CB GLU A 6 8.422 2.223 4.147 1.00 0.00 C ATOM 62 CG GLU A 6 7.410 2.097 5.275 1.00 0.00 C ATOM 63 CD GLU A 6 7.358 0.698 5.857 1.00 0.00 C ATOM 64 OE1 GLU A 6 7.762 -0.252 5.155 1.00 0.00 O ATOM 65 OE2 GLU A 6 6.911 0.553 7.015 1.00 0.00 O ATOM 0 H GLU A 6 8.205 4.577 5.084 1.00 0.00 H new ATOM 0 HA GLU A 6 8.967 3.472 2.488 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.348 1.346 3.504 1.00 0.00 H new ATOM 0 HB3 GLU A 6 9.427 2.224 4.570 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.661 2.806 6.064 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.422 2.369 4.904 1.00 0.00 H new ATOM 72 N THR A 7 5.896 4.104 3.405 1.00 0.00 N ATOM 73 CA THR A 7 4.519 4.190 2.935 1.00 0.00 C ATOM 74 C THR A 7 3.922 2.800 2.741 1.00 0.00 C ATOM 75 O THR A 7 4.138 2.157 1.713 1.00 0.00 O ATOM 76 CB THR A 7 4.454 4.973 1.622 1.00 0.00 C ATOM 77 OG1 THR A 7 5.562 5.847 1.504 1.00 0.00 O ATOM 78 CG2 THR A 7 3.197 5.803 1.481 1.00 0.00 C ATOM 0 H THR A 7 6.060 4.541 4.312 1.00 0.00 H new ATOM 0 HA THR A 7 3.936 4.714 3.692 1.00 0.00 H new ATOM 0 HB THR A 7 4.461 4.218 0.836 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.503 6.337 0.657 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.215 6.332 0.528 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.324 5.151 1.517 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.144 6.525 2.296 1.00 0.00 H new ATOM 83 N GLU A 8 3.169 2.342 3.736 1.00 0.00 N ATOM 84 CA GLU A 8 2.541 1.028 3.675 1.00 0.00 C ATOM 85 C GLU A 8 1.054 1.149 3.357 1.00 0.00 C ATOM 86 O GLU A 8 0.472 0.274 2.715 1.00 0.00 O ATOM 87 CB GLU A 8 2.731 0.285 5.000 1.00 0.00 C ATOM 88 CG GLU A 8 2.914 -1.214 4.836 1.00 0.00 C ATOM 89 CD GLU A 8 4.234 -1.573 4.183 1.00 0.00 C ATOM 90 OE1 GLU A 8 4.386 -1.314 2.971 1.00 0.00 O ATOM 91 OE2 GLU A 8 5.116 -2.112 4.884 1.00 0.00 O ATOM 0 H GLU A 8 2.979 2.861 4.593 1.00 0.00 H new ATOM 0 HA GLU A 8 3.021 0.462 2.877 1.00 0.00 H new ATOM 0 HB2 GLU A 8 3.600 0.694 5.515 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.866 0.469 5.638 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.855 -1.692 5.814 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.096 -1.613 4.236 1.00 0.00 H new ATOM 98 N ASN A 9 0.444 2.241 3.809 1.00 0.00 N ATOM 99 CA ASN A 9 -0.975 2.478 3.572 1.00 0.00 C ATOM 100 C ASN A 9 -1.211 3.891 3.050 1.00 0.00 C ATOM 101 O ASN A 9 -1.221 4.854 3.818 1.00 0.00 O ATOM 102 CB ASN A 9 -1.772 2.257 4.860 1.00 0.00 C ATOM 103 CG ASN A 9 -1.684 0.827 5.356 1.00 0.00 C ATOM 104 OD1 ASN A 9 -1.366 0.579 6.519 1.00 0.00 O ATOM 105 ND2 ASN A 9 -1.967 -0.124 4.474 1.00 0.00 N ATOM 0 H ASN A 9 0.911 2.975 4.341 1.00 0.00 H new ATOM 0 HA ASN A 9 -1.315 1.770 2.816 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.402 2.930 5.633 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -2.817 2.515 4.686 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.925 -1.105 4.751 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.226 0.126 3.520 1.00 0.00 H new ATOM 110 N PHE A 10 -1.401 4.008 1.741 1.00 0.00 N ATOM 111 CA PHE A 10 -1.636 5.304 1.116 1.00 0.00 C ATOM 112 C PHE A 10 -3.135 5.563 0.951 1.00 0.00 C ATOM 113 O PHE A 10 -3.759 6.198 1.802 1.00 0.00 O ATOM 114 CB PHE A 10 -0.924 5.374 -0.241 1.00 0.00 C ATOM 115 CG PHE A 10 -1.271 6.593 -1.049 1.00 0.00 C ATOM 116 CD1 PHE A 10 -1.232 7.854 -0.477 1.00 0.00 C ATOM 117 CD2 PHE A 10 -1.634 6.475 -2.381 1.00 0.00 C ATOM 118 CE1 PHE A 10 -1.551 8.976 -1.219 1.00 0.00 C ATOM 119 CE2 PHE A 10 -1.955 7.593 -3.128 1.00 0.00 C ATOM 120 CZ PHE A 10 -1.913 8.846 -2.546 1.00 0.00 C ATOM 0 H PHE A 10 -1.397 3.221 1.092 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.228 6.079 1.765 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.153 5.354 -0.076 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.175 4.484 -0.818 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.949 7.962 0.560 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.667 5.498 -2.841 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.517 9.954 -0.762 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.238 7.488 -4.165 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.163 9.721 -3.127 1.00 0.00 H new ATOM 130 N VAL A 11 -3.708 5.069 -0.144 1.00 0.00 N ATOM 131 CA VAL A 11 -5.130 5.249 -0.412 1.00 0.00 C ATOM 132 C VAL A 11 -5.653 4.157 -1.337 1.00 0.00 C ATOM 133 O VAL A 11 -6.438 3.303 -0.928 1.00 0.00 O ATOM 134 CB VAL A 11 -5.418 6.625 -1.047 1.00 0.00 C ATOM 135 CG1 VAL A 11 -6.916 6.842 -1.200 1.00 0.00 C ATOM 136 CG2 VAL A 11 -4.796 7.740 -0.218 1.00 0.00 C ATOM 0 H VAL A 11 -3.208 4.541 -0.859 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.642 5.189 0.548 1.00 0.00 H new ATOM 0 HB VAL A 11 -4.967 6.645 -2.039 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.098 7.818 -1.650 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.333 6.064 -1.840 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.392 6.799 -0.220 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -5.011 8.702 -0.683 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.214 7.722 0.788 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.717 7.595 -0.165 1.00 0.00 H new ATOM 140 N HIS A 12 -5.208 4.193 -2.587 1.00 0.00 N ATOM 141 CA HIS A 12 -5.626 3.209 -3.577 1.00 0.00 C ATOM 142 C HIS A 12 -4.842 1.907 -3.416 1.00 0.00 C ATOM 143 O HIS A 12 -5.429 0.832 -3.291 1.00 0.00 O ATOM 144 CB HIS A 12 -5.434 3.764 -4.991 1.00 0.00 C ATOM 145 CG HIS A 12 -6.683 4.340 -5.581 1.00 0.00 C ATOM 146 ND1 HIS A 12 -7.938 3.818 -5.345 1.00 0.00 N ATOM 147 CD2 HIS A 12 -6.868 5.401 -6.402 1.00 0.00 C ATOM 148 CE1 HIS A 12 -8.839 4.532 -5.996 1.00 0.00 C ATOM 149 NE2 HIS A 12 -8.216 5.498 -6.645 1.00 0.00 N ATOM 0 H HIS A 12 -4.557 4.894 -2.939 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.683 2.997 -3.418 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.663 4.534 -4.969 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.069 2.967 -5.639 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.098 6.050 -6.793 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.904 4.355 -5.997 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.663 6.202 -7.232 1.00 0.00 H new ATOM 158 N PRO A 13 -3.500 1.986 -3.418 1.00 0.00 N ATOM 159 CA PRO A 13 -2.640 0.812 -3.273 1.00 0.00 C ATOM 160 C PRO A 13 -2.475 0.378 -1.817 1.00 0.00 C ATOM 161 O PRO A 13 -1.823 -0.627 -1.533 1.00 0.00 O ATOM 162 CB PRO A 13 -1.310 1.295 -3.841 1.00 0.00 C ATOM 163 CG PRO A 13 -1.280 2.754 -3.538 1.00 0.00 C ATOM 164 CD PRO A 13 -2.712 3.228 -3.563 1.00 0.00 C ATOM 0 HA PRO A 13 -3.051 -0.063 -3.777 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.470 0.777 -3.379 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.247 1.111 -4.914 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.828 2.938 -2.564 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.681 3.291 -4.274 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.916 3.927 -2.752 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.946 3.743 -4.495 1.00 0.00 H new ATOM 172 N THR A 14 -3.065 1.139 -0.899 1.00 0.00 N ATOM 173 CA THR A 14 -2.977 0.827 0.523 1.00 0.00 C ATOM 174 C THR A 14 -3.536 -0.564 0.812 1.00 0.00 C ATOM 175 O THR A 14 -3.003 -1.296 1.646 1.00 0.00 O ATOM 176 CB THR A 14 -3.733 1.873 1.344 1.00 0.00 C ATOM 177 OG1 THR A 14 -3.547 1.652 2.731 1.00 0.00 O ATOM 178 CG2 THR A 14 -5.222 1.885 1.077 1.00 0.00 C ATOM 0 H THR A 14 -3.608 1.975 -1.115 1.00 0.00 H new ATOM 0 HA THR A 14 -1.925 0.842 0.807 1.00 0.00 H new ATOM 0 HB THR A 14 -3.319 2.833 1.037 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.260 2.101 3.232 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.696 2.650 1.692 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.401 2.104 0.024 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.643 0.910 1.322 1.00 0.00 H new ATOM 183 N GLY A 15 -4.611 -0.920 0.117 1.00 0.00 N ATOM 184 CA GLY A 15 -5.222 -2.221 0.313 1.00 0.00 C ATOM 185 C GLY A 15 -6.716 -2.205 0.055 1.00 0.00 C ATOM 186 O GLY A 15 -7.163 -1.810 -1.022 1.00 0.00 O ATOM 0 H GLY A 15 -5.070 -0.331 -0.578 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.749 -2.945 -0.351 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -5.036 -2.556 1.333 1.00 0.00 H new ATOM 190 N SER A 16 -7.491 -2.634 1.046 1.00 0.00 N ATOM 191 CA SER A 16 -8.943 -2.667 0.921 1.00 0.00 C ATOM 192 C SER A 16 -9.597 -2.995 2.259 1.00 0.00 C ATOM 193 O SER A 16 -10.621 -3.676 2.312 1.00 0.00 O ATOM 194 CB SER A 16 -9.362 -3.697 -0.129 1.00 0.00 C ATOM 195 OG SER A 16 -10.536 -3.286 -0.808 1.00 0.00 O ATOM 0 H SER A 16 -7.137 -2.963 1.944 1.00 0.00 H new ATOM 0 HA SER A 16 -9.278 -1.679 0.605 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.554 -3.838 -0.847 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.534 -4.660 0.351 1.00 0.00 H new ATOM 0 HG SER A 16 -10.782 -3.961 -1.475 1.00 0.00 H new ATOM 201 N SER A 17 -9.000 -2.503 3.340 1.00 0.00 N ATOM 202 CA SER A 17 -9.523 -2.743 4.679 1.00 0.00 C ATOM 203 C SER A 17 -10.701 -1.820 4.976 1.00 0.00 C ATOM 204 O SER A 17 -11.105 -1.022 4.131 1.00 0.00 O ATOM 205 CB SER A 17 -8.425 -2.538 5.724 1.00 0.00 C ATOM 206 OG SER A 17 -7.721 -3.744 5.969 1.00 0.00 O ATOM 0 H SER A 17 -8.153 -1.935 3.314 1.00 0.00 H new ATOM 0 HA SER A 17 -9.871 -3.775 4.726 1.00 0.00 H new ATOM 0 HB2 SER A 17 -7.730 -1.771 5.380 1.00 0.00 H new ATOM 0 HB3 SER A 17 -8.866 -2.176 6.653 1.00 0.00 H new ATOM 0 HG SER A 17 -7.024 -3.585 6.639 1.00 0.00 H new ATOM 212 N ARG A 18 -11.248 -1.935 6.182 1.00 0.00 N ATOM 213 CA ARG A 18 -12.380 -1.111 6.589 1.00 0.00 C ATOM 214 C ARG A 18 -11.904 0.192 7.223 1.00 0.00 C ATOM 215 O ARG A 18 -12.141 1.276 6.689 1.00 0.00 O ATOM 216 CB ARG A 18 -13.266 -1.877 7.574 1.00 0.00 C ATOM 217 CG ARG A 18 -14.094 -2.973 6.923 1.00 0.00 C ATOM 218 CD ARG A 18 -15.443 -3.137 7.606 1.00 0.00 C ATOM 219 NE ARG A 18 -15.528 -4.389 8.356 1.00 0.00 N ATOM 220 CZ ARG A 18 -15.004 -4.564 9.568 1.00 0.00 C ATOM 221 NH1 ARG A 18 -14.358 -3.574 10.170 1.00 0.00 N ATOM 222 NH2 ARG A 18 -15.127 -5.735 10.179 1.00 0.00 N ATOM 0 H ARG A 18 -10.926 -2.590 6.894 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.961 -0.870 5.699 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.637 -2.319 8.347 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.935 -1.174 8.070 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.245 -2.738 5.869 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.548 -3.915 6.964 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -15.612 -2.298 8.281 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -16.234 -3.108 6.857 1.00 0.00 H new ATOM 0 HE ARG A 18 -16.017 -5.174 7.926 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -14.260 -2.672 9.705 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -13.959 -3.715 11.098 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -15.622 -6.500 9.721 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -14.726 -5.871 11.107 1.00 0.00 H new ATOM 236 N SER A 19 -11.232 0.078 8.364 1.00 0.00 N ATOM 237 CA SER A 19 -10.723 1.248 9.070 1.00 0.00 C ATOM 238 C SER A 19 -9.589 0.862 10.015 1.00 0.00 C ATOM 239 O SER A 19 -8.527 1.481 9.997 1.00 99.99 O ATOM 240 CB SER A 19 -11.847 1.926 9.854 1.00 0.00 C ATOM 241 OG SER A 19 -11.347 2.982 10.656 1.00 0.00 O ATOM 0 H SER A 19 -11.027 -0.812 8.819 1.00 0.00 H new ATOM 0 HA SER A 19 -10.334 1.947 8.330 1.00 0.00 H new ATOM 0 HB2 SER A 19 -12.594 2.314 9.162 1.00 0.00 H new ATOM 0 HB3 SER A 19 -12.348 1.192 10.485 1.00 0.00 H new ATOM 0 HG SER A 19 -12.086 3.399 11.145 1.00 0.00 H new TER 247 SER A 19