#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s4k n ASN 3 N 0.00 0.00 -0.36 0.00 0.23 -1.26 -5.27 115.26 108.61 1s4k n ASN 3 Ca 0.00 0.00 0.07 0.00 -0.53 0.00 0.00 54.58 54.12 1s4k n ASN 3 Cb 0.00 0.00 0.25 0.00 -2.08 0.00 0.00 39.78 37.95 1s4k n ASN 3 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 1s4k h ALA 4 N 0.00 1.54 -0.26 -2.53 0.00 -1.90 -1.67 119.26 114.44 1s4k h ALA 4 Ca 0.00 0.02 -0.13 0.00 0.00 0.00 0.00 54.91 54.80 1s4k h ALA 4 Cb 0.00 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 1s4k h ALA 4 CO 0.00 0.21 -0.37 -0.07 0.00 0.00 0.00 179.25 179.02 1s4k h LEU 5 N 0.98 0.62 -0.65 0.00 3.38 -1.88 -1.73 115.31 116.02 1s4k h LEU 5 Ca 0.50 -0.26 -0.14 0.00 0.09 0.00 0.00 57.88 58.06 1s4k h LEU 5 Cb 0.50 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 41.06 1s4k h LEU 5 CO -0.26 0.93 -0.67 -0.33 0.09 0.00 0.00 178.44 178.20 1s4k h GLU 6 N 0.49 0.00 -0.29 1.13 5.08 -1.83 -0.77 114.58 118.39 1s4k h GLU 6 Ca 0.05 0.00 -0.07 0.00 -1.00 0.00 0.00 59.36 58.34 1s4k h GLU 6 Cb 0.86 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.10 1s4k h GLU 6 CO 0.07 0.67 -0.07 1.25 -1.00 0.00 0.00 179.01 179.93 1s4k h LEU 7 N 0.00 0.57 -0.67 1.33 5.85 -1.07 -1.59 115.31 119.73 1s4k h LEU 7 Ca -0.01 -0.37 -0.05 0.00 0.84 0.00 0.00 57.88 58.30 1s4k h LEU 7 Cb 1.19 -0.15 -0.03 0.00 0.37 0.00 0.00 40.66 42.04 1s4k h LEU 7 CO 0.09 0.80 0.24 1.56 -0.34 0.00 0.00 178.44 180.79 1s4k h GLN 8 N 0.32 1.01 -0.62 1.25 4.20 -1.18 -1.70 115.11 118.39 1s4k h GLN 8 Ca 0.07 -0.20 0.01 0.00 0.06 0.00 0.00 58.65 58.59 1s4k h GLN 8 Cb 0.56 -0.16 -0.03 0.00 0.30 0.00 0.00 27.48 28.15 1s4k h GLN 8 CO 0.03 0.86 0.41 0.00 -0.67 0.00 0.00 178.83 179.46 1s4k h ALA 9 N 1.10 0.79 -0.37 3.87 0.00 -0.95 -1.75 119.26 121.95 1s4k h ALA 9 Ca 0.22 -0.04 -0.15 0.00 0.00 0.00 0.00 54.91 54.94 1s4k h ALA 9 Cb 0.25 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 1s4k h ALA 9 CO -0.01 0.21 -0.35 -0.07 0.00 0.00 0.00 179.25 179.03 1s4k h LEU 10 N 0.83 0.90 -0.85 0.00 3.38 -1.12 -0.62 115.31 117.84 1s4k h LEU 10 Ca 0.23 -0.39 -0.01 0.00 0.09 0.00 0.00 57.88 57.80 1s4k h LEU 10 Cb -0.08 -0.25 -0.04 0.00 0.09 0.00 0.00 40.66 40.38 1s4k h LEU 10 CO -0.06 1.16 0.49 -0.09 0.09 0.00 0.00 178.44 180.03 1s4k h ARG 11 N 0.71 1.17 -0.01 1.13 2.43 -1.03 -1.99 114.38 116.79 1s4k h ARG 11 Ca 0.07 -0.12 -0.19 0.00 -0.81 0.00 0.00 59.98 58.93 1s4k h ARG 11 Cb 0.91 -0.24 -0.01 0.00 -0.42 0.00 0.00 29.97 30.21 1s4k h ARG 11 CO 0.08 0.84 -0.83 0.00 -1.51 0.00 0.00 179.97 178.55 1s4k h ARG 12 N 1.17 0.20 0.00 0.20 3.08 -1.19 -2.34 114.38 115.50 1s4k h ARG 12 Ca 0.30 -0.21 -0.04 0.00 0.07 0.00 0.00 59.98 60.11 1s4k h ARG 12 Cb -0.01 0.06 -0.01 0.00 0.08 0.00 0.00 29.97 30.09 1s4k h ARG 12 CO -0.05 0.92 -0.18 0.97 -1.07 0.00 0.00 179.97 180.56 1s4k h ILE 13 N 0.12 0.45 -0.26 2.04 2.10 -0.84 -1.41 117.51 119.70 1s4k h ILE 13 Ca -0.04 -1.02 0.00 0.00 1.08 0.00 0.00 64.86 64.88 1s4k h ILE 13 Cb 1.44 1.73 0.00 0.00 -1.09 0.00 0.00 36.82 38.90 1s4k h ILE 13 CO 0.13 0.18 0.00 0.49 -1.08 0.00 0.00 178.15 177.87 1s4k n PHE 14 N -3.33 0.33 -2.89 2.19 3.72 -0.77 -4.64 117.46 112.07 1s4k n PHE 14 Ca 0.00 -0.17 -0.02 0.00 -0.05 0.00 0.00 57.45 57.21 1s4k n PHE 14 Cb 0.41 0.00 -0.02 0.00 -0.94 0.00 0.00 39.48 38.93 1s4k n PHE 14 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 176.76 173.24 1s4k n ASP 15 N 0.88 -4.84 -4.36 4.37 2.03 -0.54 -4.83 116.55 109.27 1s4k n ASP 15 Ca 0.17 1.11 -0.18 0.00 0.52 0.00 0.00 54.79 56.41 1s4k n ASP 15 Cb 0.46 -2.96 -0.10 0.00 -0.72 0.00 0.00 41.12 37.80 1s4k n ASP 15 CO 0.00 0.00 0.00 0.42 -1.92 0.00 0.00 177.20 175.70 1s4k s THR 17 N -0.25 1.39 0.25 5.18 -4.23 -1.26 -5.04 115.64 111.68 1s4k s THR 17 Ca -0.11 -2.10 -0.06 0.00 -1.18 0.00 0.00 61.69 58.24 1s4k s THR 17 Cb 0.01 -2.27 0.25 0.00 1.34 0.00 0.00 72.50 71.83 1s4k s THR 17 CO 0.30 -0.42 1.92 0.40 -0.54 0.00 0.00 174.62 176.29 1s4k h ILE 18 N 2.46 1.25 -0.58 2.99 2.04 -1.99 -1.72 117.51 121.96 1s4k h ILE 18 Ca -0.39 -0.49 0.02 0.00 1.00 0.00 0.00 64.86 65.00 1s4k h ILE 18 Cb 1.22 -0.16 -0.03 0.00 -0.74 0.00 0.00 36.82 37.11 1s4k h ILE 18 CO 0.65 0.25 0.37 -0.08 0.00 0.00 0.00 178.15 179.34 1s4k h GLU 19 N 1.32 0.71 -0.54 2.37 4.81 -1.99 -0.84 114.58 120.43 1s4k h GLU 19 Ca 0.35 -0.04 -0.03 0.00 -0.13 0.00 0.00 59.36 59.51 1s4k h GLU 19 Cb -0.13 -0.16 -0.03 0.00 0.63 0.00 0.00 28.75 29.07 1s4k h GLU 19 CO -0.07 0.47 0.20 0.93 -0.73 0.00 0.00 179.01 179.81 1s4k h GLU 20 N 0.73 0.78 -0.23 1.92 5.08 -1.85 -1.80 114.58 119.22 1s4k h GLU 20 Ca 0.23 -0.12 -0.08 0.00 -1.00 0.00 0.00 59.36 58.38 1s4k h GLU 20 Cb -0.02 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.08 1s4k h GLU 20 CO -0.08 0.66 -0.20 0.00 -1.00 0.00 0.00 179.01 178.38 1s4k h THR 22 N 0.37 1.02 0.04 0.00 1.35 -0.41 -0.58 112.91 114.70 1s4k h THR 22 Ca 0.06 -1.92 -0.16 0.00 -0.55 0.00 0.00 66.41 63.84 1s4k h THR 22 Cb 0.57 2.15 -0.01 0.00 -1.73 0.00 0.00 68.15 69.13 1s4k h THR 22 CO 0.04 0.48 -0.82 0.40 -0.25 0.00 0.00 175.52 175.37 1s4k h ILE 23 N 0.00 1.30 0.00 6.82 2.04 -1.01 0.10 117.51 126.77 1s4k h ILE 23 Ca -0.00 -2.32 0.00 0.00 1.00 0.00 0.00 64.86 63.53 1s4k h ILE 23 Cb 1.11 2.84 0.00 0.00 -0.74 0.00 0.00 36.82 40.03 1s4k h ILE 23 CO 0.06 0.55 -1.39 -1.22 0.00 0.00 0.00 178.15 176.15 1s4k n TYR 24 N -4.34 0.22 -0.04 1.37 4.01 0.15 -3.76 117.16 114.77 1s4k n TYR 24 Ca -0.21 0.06 -0.06 0.00 -0.16 0.00 0.00 57.90 57.54 1s4k n TYR 24 Cb 0.68 -0.47 -0.02 0.00 -0.31 0.00 0.00 39.34 39.22 1s4k n TYR 24 CO 0.00 0.00 0.00 -0.89 -0.46 0.00 0.00 176.86 175.51 1s4k n ILE 25 N -2.10 1.39 0.09 -0.72 5.41 -0.30 -4.75 119.36 118.37 1s4k n ILE 25 Ca -0.00 0.23 -0.15 0.00 1.00 0.00 0.00 62.75 63.83 1s4k n ILE 25 Cb 0.49 -2.05 -0.14 0.00 -0.71 0.00 0.00 39.64 37.23 1s4k n ILE 25 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 176.55 177.26 1s4k h THR 26 N -0.62 1.39 -1.22 1.39 1.35 -1.52 -3.48 112.91 110.20 1s4k h THR 26 Ca -0.01 -2.99 -0.29 0.00 -0.55 0.00 0.00 66.41 62.56 1s4k h THR 26 Cb 0.63 2.87 -0.08 0.00 -1.73 0.00 0.00 68.15 69.84 1s4k h THR 26 CO -0.01 0.86 -0.31 0.00 -0.25 0.00 0.00 175.52 175.82 1s4k n GLN 27 N -3.48 -1.07 0.00 4.72 6.02 0.23 -4.88 117.38 118.92 1s4k n GLN 27 Ca -0.11 0.89 0.11 0.00 -0.01 0.00 0.00 57.00 57.88 1s4k n GLN 27 Cb 1.03 -5.08 0.06 0.00 1.02 0.00 0.00 30.24 27.26 1s4k n GLN 27 CO 0.00 0.00 0.00 -0.40 -1.01 0.00 0.00 177.06 175.65 1s4k n ASP 28 N -0.51 2.49 -2.83 1.08 5.68 -0.43 -4.93 116.55 117.09 1s4k n ASP 28 Ca -0.16 -1.75 -0.15 0.00 -0.50 0.00 0.00 54.79 52.24 1s4k n ASP 28 Cb 0.54 0.18 -0.01 0.00 -1.14 0.00 0.00 41.12 40.69 1s4k n ASP 28 CO 0.00 0.00 0.00 0.59 -1.33 0.00 0.00 177.20 176.46 1s4k n ASN 29 N 0.76 -3.20 -3.86 -1.12 3.02 -0.83 -4.92 115.26 105.11 1s4k n ASN 29 Ca 0.11 0.01 -0.30 0.00 -0.03 0.00 0.00 54.58 54.37 1s4k n ASN 29 Cb 0.51 -2.72 -0.15 0.00 -0.61 0.00 0.00 39.78 36.81 1s4k n ASN 29 CO 0.00 0.00 0.00 0.21 -2.62 0.00 0.00 177.26 174.85 1s4k s ASN 30 N -2.30 4.29 0.40 6.41 2.47 -1.26 -4.97 114.94 119.98 1s4k s ASN 30 Ca 0.16 -2.13 0.11 0.00 0.42 0.00 0.00 52.86 51.42 1s4k s ASN 30 Cb -0.09 -1.26 0.83 0.00 -1.45 0.00 0.00 41.25 39.28 1s4k s ASN 30 CO 0.20 -0.36 1.93 0.28 -3.72 0.00 0.00 177.10 175.43 1s4k h SER 31 N 7.54 0.17 -0.61 -4.21 0.02 -1.91 -2.89 113.55 111.66 1s4k h SER 31 Ca -0.07 -0.03 0.05 0.00 -0.84 0.00 0.00 61.79 60.89 1s4k h SER 31 Cb 0.99 -0.04 -0.05 0.00 0.14 0.00 0.00 62.40 63.44 1s4k h SER 31 CO 0.51 0.34 0.33 0.00 -1.14 0.00 0.00 176.83 176.87 1s4k h ALA 32 N 1.68 0.80 -0.45 3.77 0.00 -1.98 0.24 119.26 123.31 1s4k h ALA 32 Ca 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.94 1s4k h ALA 32 Cb 0.37 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.02 1s4k h ALA 32 CO 0.02 0.02 0.23 1.15 0.00 0.00 0.00 179.25 180.67 1s4k h THR 33 N 0.63 1.17 -0.50 0.00 2.02 -1.95 -1.31 112.91 112.98 1s4k h THR 33 Ca 0.27 -0.47 -0.12 0.00 0.77 0.00 0.00 66.41 66.85 1s4k h THR 33 Cb 0.14 0.66 -0.01 0.00 -1.74 0.00 0.00 68.15 67.19 1s4k h THR 33 CO -0.16 0.19 -0.16 -0.25 0.37 0.00 0.00 175.52 175.51 1s4k h TRP 34 N 0.59 1.13 -0.89 3.16 2.91 -1.43 -2.40 115.95 119.01 1s4k h TRP 34 Ca 0.16 -0.26 -0.01 0.00 1.13 0.00 0.00 58.89 59.91 1s4k h TRP 34 Cb 0.09 -0.27 -0.04 0.00 -0.51 0.00 0.00 29.16 28.43 1s4k h TRP 34 CO -0.01 1.08 0.53 1.96 -1.03 0.00 0.00 178.44 180.96 1s4k h GLN 35 N 0.86 1.22 -0.18 2.65 4.20 -0.34 -0.90 115.11 122.61 1s4k h GLN 35 Ca 0.12 -0.12 -0.08 0.00 0.06 0.00 0.00 58.65 58.64 1s4k h GLN 35 Cb 0.73 -0.25 -0.01 0.00 0.30 0.00 0.00 27.48 28.25 1s4k h GLN 35 CO 0.06 0.86 -0.24 0.00 -0.67 0.00 0.00 178.83 178.84 1s4k h ARG 36 N 1.23 0.33 -0.36 1.46 3.08 -1.05 -0.56 114.38 118.51 1s4k h ARG 36 Ca 0.32 -0.11 -0.11 0.00 0.07 0.00 0.00 59.98 60.14 1s4k h ARG 36 Cb -0.03 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 29.98 1s4k h ARG 36 CO -0.06 0.56 -0.22 -1.49 -1.07 0.00 0.00 179.97 177.69 1s4k h TRP 37 N 0.30 0.92 0.00 3.04 6.55 -0.81 -1.10 115.95 124.85 1s4k h TRP 37 Ca 0.05 -0.24 -0.02 0.00 0.95 0.00 0.00 58.89 59.62 1s4k h TRP 37 Cb 0.59 -0.21 -0.00 0.00 -0.86 0.00 0.00 29.16 28.68 1s4k h TRP 37 CO 0.01 0.99 -0.11 0.93 -1.05 0.00 0.00 178.44 179.22 1s4k h GLU 38 N 0.57 0.00 0.00 0.49 5.08 -0.89 -2.49 114.58 117.35 1s4k h GLU 38 Ca 0.07 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.43 1s4k h GLU 38 Cb 0.78 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.03 1s4k h GLU 38 CO 0.06 0.11 -0.25 0.00 -1.00 0.00 0.00 179.01 177.93 1s4k n ALA 39 N -2.14 2.85 -1.01 3.43 0.00 -0.25 -4.73 120.51 118.66 1s4k n ALA 39 Ca 0.01 -0.20 -0.00 0.00 0.00 0.00 0.00 53.44 53.25 1s4k n ALA 39 Cb 0.43 -1.31 -0.00 0.00 0.00 0.00 0.00 19.45 18.57 1s4k n ALA 39 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1s4k n GLY 40 N 1.47 0.47 0.13 0.00 0.00 -0.91 -4.93 105.19 101.42 1s4k n GLY 40 Ca 0.06 -0.33 -0.07 0.00 0.00 0.00 0.00 46.02 45.68 1s4k n GLY 40 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1s4k h ASP 41 N 0.00 0.22 -3.84 1.61 3.32 -1.47 -3.45 116.42 112.82 1s4k h ASP 41 Ca -0.01 -0.17 -0.36 0.00 0.02 0.00 0.00 57.03 56.52 1s4k h ASP 41 Cb 0.05 -0.07 -0.30 0.00 0.22 0.00 0.00 39.33 39.23 1s4k h ASP 41 CO 0.01 0.94 -0.76 -0.63 -1.72 0.00 0.00 179.24 177.07 1s4k s ILE 42 N -3.32 0.49 0.60 0.35 -1.09 -1.20 -5.05 121.20 111.99 1s4k s ILE 42 Ca -0.03 -0.23 -0.18 0.00 -2.23 0.00 0.00 60.65 57.98 1s4k s ILE 42 Cb 0.11 -0.44 -0.03 0.00 -1.58 0.00 0.00 42.46 40.52 1s4k s ILE 42 CO 0.82 0.16 1.20 -2.16 -1.23 0.00 0.00 174.94 173.72 1s4k s PRO 43 N 0.09 2.92 0.26 2.79 0.04 -1.26 -4.37 135.00 135.47 1s4k s PRO 43 Ca -0.01 1.78 -0.29 0.00 0.04 0.00 0.00 61.00 62.52 1s4k s PRO 43 Cb -0.05 -1.93 -0.09 0.00 0.04 0.00 0.00 34.50 32.47 1s4k s PRO 43 CO -0.00 -1.23 1.18 0.42 0.04 0.00 0.00 177.00 177.41 1s4k s ILE 44 N -1.68 3.32 0.13 0.56 1.01 -1.26 -4.95 121.20 118.33 1s4k s ILE 44 Ca 0.76 1.25 -0.33 0.00 0.00 0.00 0.00 60.65 62.33 1s4k s ILE 44 Cb -0.29 -3.80 -0.13 0.00 0.01 0.00 0.00 42.46 38.26 1s4k s ILE 44 CO 0.34 0.27 1.70 -0.24 0.00 0.00 0.00 174.94 177.01 1s4k n SER 45 N 1.54 3.54 -0.19 3.58 2.88 -1.26 -4.83 113.62 118.87 1s4k n SER 45 Ca 0.01 1.04 0.20 0.00 -1.33 0.00 0.00 58.87 58.79 1s4k n SER 45 Cb 0.44 -1.48 0.56 0.00 -0.75 0.00 0.00 64.21 62.99 1s4k n SER 45 CO 0.00 0.00 0.00 -0.65 -1.23 0.00 0.00 175.04 173.16 1s4k h PRO 46 N 7.07 0.29 -0.54 -1.46 0.11 -1.99 -0.40 132.00 135.08 1s4k h PRO 46 Ca -0.45 -0.02 -0.04 0.00 0.11 0.00 0.00 66.00 65.60 1s4k h PRO 46 Cb 1.24 -0.07 -0.02 0.00 0.11 0.00 0.00 31.00 32.26 1s4k h PRO 46 CO 0.92 0.19 0.20 0.93 -0.21 0.00 0.00 178.00 180.04 1s4k h GLU 47 N 0.30 0.82 -0.29 1.05 3.07 -2.00 -1.82 114.58 115.71 1s4k h GLU 47 Ca 0.42 -0.16 -0.16 0.00 -0.50 0.00 0.00 59.36 58.96 1s4k h GLU 47 Cb 1.19 -0.13 -0.01 0.00 -0.84 0.00 0.00 28.75 28.96 1s4k h GLU 47 CO -0.12 0.73 -0.46 0.82 -1.40 0.00 0.00 179.01 178.57 1s4k h ILE 48 N 0.74 1.29 -0.63 3.13 1.08 -1.49 -2.40 117.51 119.23 1s4k h ILE 48 Ca 0.18 -1.66 0.04 0.00 -0.39 0.00 0.00 64.86 63.03 1s4k h ILE 48 Cb 0.23 1.56 -0.05 0.00 -3.07 0.00 0.00 36.82 35.49 1s4k h ILE 48 CO -0.01 0.54 0.37 0.40 -0.69 0.00 0.00 178.15 178.75 1s4k h ILE 49 N 0.60 1.02 -0.39 -0.67 2.04 -1.01 -0.27 117.51 118.85 1s4k h ILE 49 Ca 0.03 -0.24 0.01 0.00 1.00 0.00 0.00 64.86 65.67 1s4k h ILE 49 Cb 1.03 0.26 -0.02 0.00 -0.74 0.00 0.00 36.82 37.35 1s4k h ILE 49 CO 0.10 0.13 0.23 0.00 0.00 0.00 0.00 178.15 178.61 1s4k h ALA 50 N 1.30 0.49 -0.91 1.87 0.00 -1.16 -0.25 119.26 120.60 1s4k h ALA 50 Ca 0.27 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.16 1s4k h ALA 50 Cb 0.09 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 17.72 1s4k h ALA 50 CO -0.14 -0.10 0.56 0.00 0.00 0.00 0.00 179.25 179.57 1s4k h ARG 51 N 0.47 1.23 -0.46 0.00 3.08 -0.89 -1.70 114.38 116.11 1s4k h ARG 51 Ca 0.15 -0.11 -0.10 0.00 0.07 0.00 0.00 59.98 59.99 1s4k h ARG 51 Cb -0.00 -0.26 -0.02 0.00 0.08 0.00 0.00 29.97 29.77 1s4k h ARG 51 CO -0.07 0.85 -0.13 -0.07 -1.07 0.00 0.00 179.97 179.49 1s4k h LEU 52 N 1.25 0.86 -1.19 3.04 3.38 -0.56 -2.70 115.31 119.40 1s4k h LEU 52 Ca 0.33 -0.28 -0.09 0.00 0.09 0.00 0.00 57.88 57.93 1s4k h LEU 52 Cb -0.07 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 40.44 1s4k h LEU 52 CO -0.06 1.00 -0.41 0.11 0.09 0.00 0.00 178.44 179.17 1s4k h LYS 53 N 0.77 0.00 -1.29 1.13 1.57 -0.63 -1.25 116.57 116.88 1s4k h LYS 53 Ca 0.12 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.90 1s4k h LYS 53 Cb 0.65 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.96 1s4k h LYS 53 CO 0.05 0.41 0.00 -1.91 -0.57 0.00 0.00 179.45 177.42 1s4k n GLU 54 N -4.05 0.59 0.00 3.15 4.07 -0.68 -0.90 120.64 122.81 1s4k n GLU 54 Ca -0.02 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.08 1s4k n GLU 54 Cb 0.44 -1.22 0.00 0.00 -0.06 0.00 0.00 31.44 30.60 1s4k n GLU 54 CO 0.00 0.00 0.00 1.17 -0.06 0.00 0.00 177.13 178.24 1s4k n LYS 56 N 0.63 0.00 -0.13 5.31 4.81 -0.47 -0.48 118.16 127.83 1s4k n LYS 56 Ca 0.00 0.00 -0.12 0.00 -0.87 0.00 0.00 58.31 57.32 1s4k n LYS 56 Cb 0.27 0.00 -0.02 0.00 0.02 0.00 0.00 35.03 35.30 1s4k n LYS 56 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1s4k h ALA 57 N 0.00 0.54 -0.73 3.14 0.00 -1.28 -2.04 119.26 118.89 1s4k h ALA 57 Ca 0.00 -0.38 -0.03 0.00 0.00 0.00 0.00 54.91 54.50 1s4k h ALA 57 Cb 0.00 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 17.63 1s4k h ALA 57 CO 0.00 0.52 0.35 0.00 0.00 0.00 0.00 179.25 180.11 1s4k h ARG 58 N 0.62 1.05 0.08 0.00 3.08 -1.04 -0.97 114.38 117.20 1s4k h ARG 58 Ca 0.08 -0.16 -0.00 0.00 0.07 0.00 0.00 59.98 59.97 1s4k h ARG 58 Cb 0.78 -0.19 -0.00 0.00 0.08 0.00 0.00 29.97 30.64 1s4k h ARG 58 CO 0.06 0.82 -0.05 -0.09 -1.07 0.00 0.00 179.97 179.64 1s4k h ARG 59 N 1.02 -0.13 -0.47 0.04 2.43 -1.78 -1.24 114.38 114.25 1s4k h ARG 59 Ca 0.25 0.01 -0.03 0.00 -0.81 0.00 0.00 59.98 59.39 1s4k h ARG 59 Cb 0.12 0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 29.68 1s4k h ARG 59 CO -0.03 -0.08 0.15 0.37 -1.51 0.00 0.00 179.97 178.87 1s4k h GLN 60 N -0.13 0.69 -0.38 0.20 5.75 -1.15 -1.53 115.11 118.56 1s4k h GLN 60 Ca -0.01 -0.11 -0.06 0.00 -0.15 0.00 0.00 58.65 58.33 1s4k h GLN 60 Cb 0.11 -0.12 -0.01 0.00 1.07 0.00 0.00 27.48 28.53 1s4k h GLN 60 CO 0.00 0.60 0.02 0.00 -2.65 0.00 0.00 178.83 176.81 1s4k h ARG 61 N 0.68 0.66 -0.56 1.69 3.08 -0.85 -0.98 114.38 118.10 1s4k h ARG 61 Ca 0.16 -0.20 -0.06 0.00 0.07 0.00 0.00 59.98 59.95 1s4k h ARG 61 Cb 0.20 -0.07 -0.02 0.00 0.08 0.00 0.00 29.97 30.16 1s4k h ARG 61 CO -0.01 0.75 0.11 0.00 -1.07 0.00 0.00 179.97 179.74 1s4k h ARG 62 N 0.49 0.88 -0.04 0.04 3.08 -0.82 -1.00 114.38 117.01 1s4k h ARG 62 Ca 0.11 -0.20 -0.01 0.00 0.07 0.00 0.00 59.98 59.96 1s4k h ARG 62 Cb 0.43 -0.12 -0.00 0.00 0.08 0.00 0.00 29.97 30.36 1s4k h ARG 62 CO 0.02 0.81 0.00 0.82 -1.07 0.00 0.00 179.97 180.54 1s4k h ILE 63 N 0.84 1.24 -0.78 2.04 2.04 -1.13 -2.61 117.51 119.16 1s4k h ILE 63 Ca 0.18 -0.74 0.00 0.00 1.00 0.00 0.00 64.86 65.30 1s4k h ILE 63 Cb 0.35 1.67 -0.04 0.00 -0.74 0.00 0.00 36.82 38.06 1s4k h ILE 63 CO 0.00 0.20 0.50 0.78 0.00 0.00 0.00 178.15 179.63 1s4k h ASN 64 N -0.22 0.91 -0.75 1.72 2.35 -1.04 -1.13 115.58 117.42 1s4k h ASN 64 Ca 0.01 -0.04 0.01 0.00 -0.55 0.00 0.00 56.30 55.73 1s4k h ASN 64 Cb 0.32 -0.23 -0.04 0.00 0.05 0.00 0.00 38.32 38.43 1s4k h ASN 64 CO 0.00 0.68 0.49 0.00 -1.65 0.00 0.00 177.43 176.95 1s4k h ALA 65 N 1.27 0.95 0.22 -0.83 0.00 -1.15 -0.78 119.26 118.94 1s4k h ALA 65 Ca 0.28 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 55.12 1s4k h ALA 65 Cb -0.09 -0.30 0.00 0.00 0.00 0.00 0.00 17.79 17.40 1s4k h ALA 65 CO -0.06 0.37 -0.11 0.82 0.00 0.00 0.00 179.25 180.28 1s4k h ILE 66 N 1.01 0.79 -0.67 0.00 2.04 -1.18 -3.22 117.51 116.29 1s4k h ILE 66 Ca 0.27 -0.89 0.07 0.00 1.00 0.00 0.00 64.86 65.32 1s4k h ILE 66 Cb -0.11 1.25 -0.04 0.00 -0.74 0.00 0.00 36.82 37.18 1s4k h ILE 66 CO -0.06 0.17 0.44 0.58 0.00 0.00 0.00 178.15 179.29 1s4k h VAL 67 N -0.80 0.99 0.00 1.67 2.07 -1.18 -1.47 116.25 117.53 1s4k h VAL 67 Ca -0.03 -0.22 -0.02 0.00 0.82 0.00 0.00 66.70 67.24 1s4k h VAL 67 Cb 0.51 0.28 -0.00 0.00 -1.52 0.00 0.00 31.29 30.56 1s4k h VAL 67 CO 0.05 0.12 -0.11 0.44 0.02 0.00 0.00 177.57 178.09 1s4k h ASP 68 N 0.65 0.00 -0.25 0.57 5.19 -1.17 -2.92 116.42 118.48 1s4k h ASP 68 Ca 0.29 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.70 1s4k h ASP 68 Cb 0.31 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.82 1s4k h ASP 68 CO -0.09 0.11 0.00 0.29 -3.12 0.00 0.00 179.24 176.43 1s4k n LYS 69 N -3.90 2.03 -0.07 3.56 4.76 -0.60 -4.67 118.16 119.28 1s4k n LYS 69 Ca -0.02 -1.81 -0.07 0.00 -2.87 0.00 0.00 58.31 53.54 1s4k n LYS 69 Cb 0.21 -1.30 -0.00 0.00 -1.84 0.00 0.00 35.03 32.10 1s4k n LYS 69 CO 0.00 0.00 0.00 0.82 -1.37 0.00 0.00 177.40 176.85 1s4k h ILE 70 N 2.51 0.82 0.00 -0.18 2.04 -1.24 -2.38 117.51 119.08 1s4k h ILE 70 Ca 0.00 -0.04 -0.01 0.00 1.00 0.00 0.00 64.86 65.82 1s4k h ILE 70 Cb 0.69 0.70 -0.00 0.00 -0.74 0.00 0.00 36.82 37.46 1s4k h ILE 70 CO 0.00 0.02 -0.03 0.78 0.00 0.00 0.00 178.15 178.92 1s4k h ASN 71 N 0.11 0.00 -0.15 1.72 2.35 -1.83 -2.27 115.58 115.51 1s4k h ASN 71 Ca 0.13 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.88 1s4k h ASN 71 Cb 0.17 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.54 1s4k h ASN 71 CO -0.21 0.03 0.00 0.59 -1.65 0.00 0.00 177.43 176.19 1s4k n ASN 72 N -3.76 3.06 -4.74 5.81 3.02 -0.93 -4.97 115.26 112.74 1s4k n ASN 72 Ca -0.03 -1.97 -0.41 0.00 -0.03 0.00 0.00 54.58 52.15 1s4k n ASN 72 Cb 0.12 -0.09 -0.04 0.00 -0.61 0.00 0.00 39.78 39.16 1s4k n ASN 72 CO 0.00 0.00 0.00 -0.60 -2.62 0.00 0.00 177.26 174.04 1s4k s ARG 73 N -1.83 4.53 -0.09 3.52 3.52 -0.86 -5.01 118.95 122.73 1s4k s ARG 73 Ca 0.32 1.87 -0.23 0.00 -0.13 0.00 0.00 55.73 57.57 1s4k s ARG 73 Cb 0.21 -3.22 -0.03 0.00 -1.56 0.00 0.00 34.95 30.35 1s4k s ARG 73 CO 0.31 -0.01 0.67 0.42 -0.81 0.00 0.00 175.30 175.88 1s4k s ILE 74 N -0.42 5.05 0.00 4.11 -1.09 -1.26 -4.91 121.20 122.68 1s4k s ILE 74 Ca 0.50 1.36 0.00 0.00 -2.23 0.00 0.00 60.65 60.28 1s4k s ILE 74 Cb -0.33 -4.01 0.00 0.00 -1.58 0.00 0.00 42.46 36.55 1s4k s ILE 74 CO 0.39 0.23 0.00 0.61 -1.23 0.00 0.00 174.94 174.94 1s4k n GLY 75 N 3.23 -2.82 3.77 6.18 0.00 -1.26 -4.95 105.19 109.33 1s4k n GLY 75 Ca -0.02 -1.85 -0.39 0.00 0.00 0.00 0.00 46.02 43.77 1s4k n GLY 75 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1s4k s ASN 76 N -2.17 6.20 -1.19 1.61 0.01 -1.26 -4.91 114.94 113.23 1s4k s ASN 76 Ca 0.00 2.57 -0.19 0.00 -0.71 0.00 0.00 52.86 54.53 1s4k s ASN 76 Cb 0.00 -2.63 0.07 0.00 0.41 0.00 0.00 41.25 39.10 1s4k s ASN 76 CO 0.00 -0.92 1.60 0.20 -1.51 0.00 0.00 177.10 176.48 1s4k s ASN 77 N -0.91 6.73 0.06 -1.22 0.01 -1.26 -5.06 114.94 113.30 1s4k s ASN 77 Ca 0.59 -2.13 0.00 0.00 -0.71 0.00 0.00 52.86 50.62 1s4k s ASN 77 Cb -0.36 -2.56 0.00 0.00 0.41 0.00 0.00 41.25 38.74 1s4k s ASN 77 CO 0.45 -1.26 0.01 0.35 -1.51 0.00 0.00 177.10 175.15 1s4k n THR 78 N 6.44 0.00 -4.63 1.60 -2.24 -1.26 -0.96 114.28 113.22 1s4k n THR 78 Ca 0.42 -0.25 -0.32 0.00 -2.27 0.00 0.00 64.05 61.63 1s4k n THR 78 Cb 0.48 -0.09 -0.12 0.00 -2.10 0.00 0.00 70.33 68.50 1s4k n THR 78 CO 0.00 0.00 0.00 -0.13 -0.57 0.00 0.00 175.07 174.37 1s4k s ARG 80 N -2.21 2.48 -0.16 -0.78 1.81 -1.26 -4.86 118.95 113.97 1s4k s ARG 80 Ca 0.01 -0.74 0.02 0.00 -1.72 0.00 0.00 55.73 53.30 1s4k s ARG 80 Cb -0.00 -2.42 0.01 0.00 -0.45 0.00 0.00 34.95 32.09 1s4k s ARG 80 CO 0.01 0.61 -0.20 -0.47 -0.68 0.00 0.00 175.30 174.56 1s4k s TYR 81 N -0.89 2.73 -0.38 -0.53 5.04 -1.26 -4.83 117.35 117.23 1s4k s TYR 81 Ca 0.14 -1.46 -0.09 0.00 -2.44 0.00 0.00 57.07 53.23 1s4k s TYR 81 Cb -0.11 -1.87 0.06 0.00 0.35 0.00 0.00 41.96 40.38 1s4k s TYR 81 CO 0.04 -0.69 0.20 -0.06 -1.34 0.00 0.00 175.55 173.70 1s4k s PHE 82 N 1.05 3.30 0.46 4.97 0.08 -1.26 -4.89 117.98 121.68 1s4k s PHE 82 Ca -0.01 -1.38 0.12 0.00 0.12 0.00 0.00 56.93 55.78 1s4k s PHE 82 Cb -0.14 -2.64 1.06 0.00 -0.57 0.00 0.00 43.02 40.73 1s4k s PHE 82 CO -0.07 -0.77 2.07 -1.35 -0.10 0.00 0.00 175.22 175.00 1s4k h PRO 83 N 8.35 0.31 -4.28 0.24 0.11 -1.99 -3.44 132.00 131.29 1s4k h PRO 83 Ca -0.23 -0.02 -0.13 0.00 0.11 0.00 0.00 66.00 65.72 1s4k h PRO 83 Cb 1.09 -0.07 -0.15 0.00 0.11 0.00 0.00 31.00 31.98 1s4k h PRO 83 CO 0.69 0.20 -0.67 0.16 -0.21 0.00 0.00 178.00 178.17 1s4k s ASP 84 N -6.68 0.47 0.28 -2.05 1.47 -1.26 -5.05 116.67 103.85 1s4k s ASP 84 Ca -0.07 -1.04 0.01 0.00 1.18 0.00 0.00 52.55 52.63 1s4k s ASP 84 Cb 0.18 0.22 0.55 0.00 -0.34 0.00 0.00 42.92 43.53 1s4k s ASP 84 CO 0.72 -0.62 1.84 0.25 0.68 0.00 0.00 175.17 178.03 1s4k h LEU 85 N 3.09 0.93 -0.72 2.11 5.85 -2.00 -2.46 115.31 122.12 1s4k h LEU 85 Ca -0.34 0.05 0.01 0.00 0.84 0.00 0.00 57.88 58.44 1s4k h LEU 85 Cb 1.15 -0.14 -0.04 0.00 0.37 0.00 0.00 40.66 42.00 1s4k h LEU 85 CO 0.65 0.50 0.47 -1.28 -0.34 0.00 0.00 178.44 178.44 1s4k h SER 86 N 1.00 0.82 -0.08 1.25 0.87 -1.98 -0.63 113.55 114.80 1s4k h SER 86 Ca 0.50 -0.02 -0.10 0.00 -1.23 0.00 0.00 61.79 60.93 1s4k h SER 86 Cb 0.48 -0.20 -0.01 0.00 -0.44 0.00 0.00 62.40 62.23 1s4k h SER 86 CO -0.26 0.59 -0.28 0.77 -0.53 0.00 0.00 176.83 177.12 1s4k h SER 87 N 0.96 0.54 -0.70 6.23 4.64 -1.85 -2.54 113.55 120.84 1s4k h SER 87 Ca 0.27 -0.19 -0.01 0.00 -0.47 0.00 0.00 61.79 61.38 1s4k h SER 87 Cb -0.09 -0.15 -0.03 0.00 -0.31 0.00 0.00 62.40 61.82 1s4k h SER 87 CO -0.07 0.80 0.39 0.15 -0.87 0.00 0.00 176.83 177.23 1s4k h PHE 88 N 0.46 0.95 0.00 4.77 3.57 -0.99 -2.44 116.94 123.27 1s4k h PHE 88 Ca 0.06 -0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.54 1s4k h PHE 88 Cb 0.72 -0.30 0.00 0.00 2.79 0.00 0.00 35.95 39.16 1s4k h PHE 88 CO 0.03 0.67 0.00 1.04 -2.23 0.00 0.00 178.31 177.81 1s4k n GLN 89 N -4.51 0.07 0.27 1.11 6.02 -0.31 -1.27 117.38 118.77 1s4k n GLN 89 Ca 0.06 0.26 0.17 0.00 -0.01 0.00 0.00 57.00 57.47 1s4k n GLN 89 Cb 0.08 -1.62 0.61 0.00 1.02 0.00 0.00 30.24 30.34 1s4k n GLN 89 CO 0.00 0.00 0.00 0.66 -1.01 0.00 0.00 177.06 176.71 1s4k h SER 90 N 0.00 0.00 0.00 1.08 4.64 -1.08 -2.97 113.55 115.22 1s4k h SER 90 Ca 0.00 0.00 -0.20 0.00 -0.47 0.00 0.00 61.79 61.12 1s4k h SER 90 Cb 0.36 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.42 1s4k h SER 90 CO 0.00 0.00 -1.55 -0.38 -0.87 0.00 0.00 176.83 174.03 1s4k n ILE 91 N -3.09 1.11 -3.32 0.95 2.08 -0.99 -4.76 119.36 111.33 1s4k n ILE 91 Ca 0.01 -0.09 -0.46 0.00 0.56 0.00 0.00 62.75 62.77 1s4k n ILE 91 Cb 0.34 -1.85 -0.01 0.00 -0.75 0.00 0.00 39.64 37.37 1s4k n ILE 91 CO 0.00 0.00 0.00 -0.31 0.56 0.00 0.00 176.55 176.80 1s4k s TYR 92 N -2.41 4.02 0.62 1.39 2.02 -0.39 -4.89 117.35 117.70 1s4k s TYR 92 Ca -0.23 -2.35 0.33 0.00 -0.37 0.00 0.00 57.07 54.46 1s4k s TYR 92 Cb 0.07 -3.84 1.91 0.00 -0.40 0.00 0.00 41.96 39.70 1s4k s TYR 92 CO 0.30 -0.98 2.21 1.79 -1.57 0.00 0.00 175.55 177.29 1s4k h THR 93 N 4.22 0.32 -0.35 -0.71 1.35 -1.78 0.41 112.91 116.37 1s4k h THR 93 Ca 0.15 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 66.01 1s4k h THR 93 Cb 0.95 0.91 0.00 0.00 -1.73 0.00 0.00 68.15 68.29 1s4k h THR 93 CO 0.90 0.00 0.00 -0.62 -0.25 0.00 0.00 175.52 175.55 1s4k n GLU 94 N -3.54 2.44 -1.81 4.72 4.71 -1.26 -4.99 120.64 120.90 1s4k n GLU 94 Ca -0.01 -2.22 -0.41 0.00 -0.01 0.00 0.00 57.16 54.50 1s4k n GLU 94 Cb 0.19 -1.49 -0.00 0.00 -1.01 0.00 0.00 31.44 29.12 1s4k n GLU 94 CO 0.00 0.00 0.00 0.20 0.09 0.00 0.00 177.13 177.42 1s4k s GLY 95 N -1.47 2.81 0.48 0.62 0.00 0.14 -5.03 107.32 104.86 1s4k s GLY 95 Ca 0.36 1.56 0.05 0.00 0.00 0.00 0.00 44.72 46.70 1s4k s GLY 95 CO 0.30 2.30 0.21 0.51 0.00 0.00 0.00 173.10 176.41 1s4k s ASP 96 N -0.05 4.41 0.19 1.64 1.47 -1.26 -4.89 116.67 118.18 1s4k s ASP 96 Ca 0.54 -1.27 -0.12 0.00 1.18 0.00 0.00 52.55 52.88 1s4k s ASP 96 Cb -0.46 0.03 0.22 0.00 -0.34 0.00 0.00 42.92 42.37 1s4k s ASP 96 CO 0.60 -0.79 1.69 0.15 0.68 0.00 0.00 175.17 177.51 1s4k h PHE 97 N 1.21 0.05 -0.42 2.11 3.57 -1.98 -1.33 116.94 120.14 1s4k h PHE 97 Ca -0.41 0.04 -0.06 0.00 3.53 0.00 0.00 57.97 61.07 1s4k h PHE 97 Cb 1.28 0.06 -0.02 0.00 2.79 0.00 0.00 35.95 40.07 1s4k h PHE 97 CO 0.95 -0.08 0.04 0.82 -2.23 0.00 0.00 178.31 177.81 1s4k h ILE 98 N 0.16 1.25 -0.77 1.41 1.08 -1.96 -1.40 117.51 117.28 1s4k h ILE 98 Ca 0.27 -0.93 -0.02 0.00 -0.39 0.00 0.00 64.86 63.79 1s4k h ILE 98 Cb 0.40 1.04 -0.04 0.00 -3.07 0.00 0.00 36.82 35.16 1s4k h ILE 98 CO -0.41 0.32 0.40 -0.08 -0.69 0.00 0.00 178.15 177.69 1s4k h GLU 99 N 0.55 1.08 0.00 2.37 4.81 -1.89 -1.11 114.58 120.40 1s4k h GLU 99 Ca 0.12 -0.13 -0.00 0.00 -0.13 0.00 0.00 59.36 59.22 1s4k h GLU 99 Cb 0.42 -0.21 0.00 0.00 0.63 0.00 0.00 28.75 29.59 1s4k h GLU 99 CO 0.01 0.81 -0.00 2.35 -0.73 0.00 0.00 179.01 181.45 1s4k h TRP 100 N 1.08 -0.01 -0.87 0.92 7.01 -0.98 0.11 115.95 123.21 1s4k h TRP 100 Ca 0.27 -0.00 -0.02 0.00 2.11 0.00 0.00 58.89 61.25 1s4k h TRP 100 Cb 0.06 0.00 -0.04 0.00 -2.10 0.00 0.00 29.16 27.08 1s4k h TRP 100 CO 0.01 0.13 0.47 0.87 -2.79 0.00 0.00 178.44 177.13 1s4k h LYS 101 N -0.14 1.22 -0.39 2.65 1.79 -0.98 0.13 116.57 120.85 1s4k h LYS 101 Ca -0.00 -0.15 -0.06 0.00 -2.18 0.00 0.00 60.65 58.27 1s4k h LYS 101 Cb 0.14 -0.24 -0.01 0.00 -1.58 0.00 0.00 32.23 30.54 1s4k h LYS 101 CO 0.00 0.90 0.02 0.82 -1.08 0.00 0.00 179.45 180.11 1s4k h ILE 102 N 1.22 1.25 -0.19 1.86 2.04 -1.09 -1.85 117.51 120.76 1s4k h ILE 102 Ca 0.31 -0.96 0.01 0.00 1.00 0.00 0.00 64.86 65.21 1s4k h ILE 102 Cb 0.04 1.12 -0.01 0.00 -0.74 0.00 0.00 36.82 37.23 1s4k h ILE 102 CO -0.05 0.32 0.11 0.22 0.00 0.00 0.00 178.15 178.75 1s4k h TYR 103 N 0.50 0.20 -0.77 1.37 3.20 -0.49 -1.68 116.97 119.30 1s4k h TYR 103 Ca 0.11 0.01 0.00 0.00 3.14 0.00 0.00 58.73 61.99 1s4k h TYR 103 Cb 0.44 -0.06 -0.04 0.00 1.54 0.00 0.00 36.73 38.61 1s4k h TYR 103 CO 0.03 0.12 0.49 1.96 -1.64 0.00 0.00 178.16 179.12 1s4k h GLN 104 N 0.22 1.03 -0.40 1.82 1.08 -0.90 0.07 115.11 118.04 1s4k h GLN 104 Ca 0.07 -0.08 -0.02 0.00 -1.45 0.00 0.00 58.65 57.17 1s4k h GLN 104 Cb -0.00 -0.22 -0.02 0.00 -0.05 0.00 0.00 27.48 27.18 1s4k h GLN 104 CO -0.04 0.70 0.16 1.03 -0.95 0.00 0.00 178.83 179.74 1s4k h SER 105 N 1.05 0.55 -0.36 1.46 0.87 -0.97 -1.17 113.55 114.98 1s4k h SER 105 Ca 0.28 -0.17 -0.02 0.00 -1.23 0.00 0.00 61.79 60.66 1s4k h SER 105 Cb -0.08 -0.14 -0.02 0.00 -0.44 0.00 0.00 62.40 61.72 1s4k h SER 105 CO -0.06 0.56 0.15 0.58 -0.53 0.00 0.00 176.83 177.54 1s4k h VAL 106 N 0.50 1.18 -0.50 2.23 2.07 -0.75 -1.80 116.25 119.18 1s4k h VAL 106 Ca 0.13 -0.55 0.00 0.00 0.82 0.00 0.00 66.70 67.10 1s4k h VAL 106 Cb 0.19 0.87 -0.02 0.00 -1.52 0.00 0.00 31.29 30.80 1s4k h VAL 106 CO -0.01 0.20 0.32 0.00 0.02 0.00 0.00 177.57 178.10 1s4k h ALA 107 N 1.00 0.63 -0.71 1.67 0.00 -0.85 -1.29 119.26 119.72 1s4k h ALA 107 Ca 0.12 -0.04 -0.04 0.00 0.00 0.00 0.00 54.91 54.95 1s4k h ALA 107 Cb 0.17 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 17.73 1s4k h ALA 107 CO -0.01 0.09 0.29 0.00 0.00 0.00 0.00 179.25 179.61 1s4k h ALA 108 N 1.17 0.92 -0.32 0.00 0.00 -1.09 -1.88 119.26 118.06 1s4k h ALA 108 Ca 0.18 -0.18 -0.03 0.00 0.00 0.00 0.00 54.91 54.88 1s4k h ALA 108 Cb -0.06 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 17.44 1s4k h ALA 108 CO -0.04 0.53 0.07 1.49 0.00 0.00 0.00 179.25 181.30 1s4k h GLU 109 N 1.00 0.52 -0.44 0.00 4.81 -0.97 -0.64 114.58 118.86 1s4k h GLU 109 Ca 0.24 -0.13 -0.01 0.00 -0.13 0.00 0.00 59.36 59.32 1s4k h GLU 109 Cb 0.20 -0.06 -0.02 0.00 0.63 0.00 0.00 28.75 29.49 1s4k h GLU 109 CO -0.02 0.60 0.22 -0.07 -0.73 0.00 0.00 179.01 179.00 1s4k h LEU 110 N 0.35 0.55 -0.34 1.64 3.38 -1.10 -0.61 115.31 119.19 1s4k h LEU 110 Ca 0.10 -0.04 -0.18 0.00 0.09 0.00 0.00 57.88 57.85 1s4k h LEU 110 Cb 0.32 -0.14 -0.00 0.00 0.09 0.00 0.00 40.66 40.93 1s4k h LEU 110 CO 0.00 0.46 -0.54 0.15 0.09 0.00 0.00 178.44 178.61 1s4k h PHE 111 N 0.62 1.05 -0.40 1.13 3.57 -1.06 0.24 116.94 122.10 1s4k h PHE 111 Ca 0.16 -0.37 -0.01 0.00 3.53 0.00 0.00 57.97 61.27 1s4k h PHE 111 Cb 0.06 -0.20 -0.02 0.00 2.79 0.00 0.00 35.95 38.58 1s4k h PHE 111 CO 0.00 1.19 0.19 0.00 -2.23 0.00 0.00 178.31 177.46 1s4k h ALA 112 N 0.74 1.59 -0.11 2.41 0.00 -0.19 -0.46 119.26 123.24 1s4k h ALA 112 Ca 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.84 1s4k h ALA 112 Cb 1.13 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.76 1s4k h ALA 112 CO 0.12 0.33 0.00 0.72 0.00 0.00 0.00 179.25 180.42 1s4k n HIS 113 N -4.41 0.13 -2.91 0.00 8.25 -0.32 -4.92 115.22 111.04 1s4k n HIS 113 Ca 0.03 -0.07 -0.22 0.00 -0.26 0.00 0.00 57.72 57.20 1s4k n HIS 113 Cb 0.12 0.00 0.03 0.00 1.12 0.00 0.00 29.99 31.26 1s4k n HIS 113 CO 0.00 0.00 0.00 -0.25 0.64 0.00 0.00 176.34 176.73 1s4k n ASP 114 N -0.08 -6.09 -0.01 0.41 8.00 -0.18 -4.89 116.55 113.71 1s4k n ASP 114 Ca 0.15 -0.24 0.10 0.00 0.71 0.00 0.00 54.79 55.51 1s4k n ASP 114 Cb 0.23 -4.93 -0.14 0.00 -0.02 0.00 0.00 41.12 36.25 1s4k n ASP 114 CO 0.00 0.00 0.00 0.18 -0.39 0.00 0.00 177.20 176.99 1s4k n LEU 115 N -3.84 0.15 -3.86 0.64 4.77 0.04 -4.98 117.00 109.92 1s4k n LEU 115 Ca -0.14 -0.08 -0.11 0.00 -0.03 0.00 0.00 56.01 55.65 1s4k n LEU 115 Cb 0.63 0.00 -0.10 0.00 -2.33 0.00 0.00 43.42 41.62 1s4k n LEU 115 CO 0.44 0.04 -0.16 -1.61 -1.33 0.00 0.00 177.39 174.76 1s4k s GLU 116 N -3.26 0.45 0.05 3.23 0.41 -1.17 -4.87 118.70 113.55 1s4k s GLU 116 Ca -0.05 -0.29 0.01 0.00 -0.41 0.00 0.00 54.97 54.23 1s4k s GLU 116 Cb 0.13 0.19 -0.04 0.00 -1.78 0.00 0.00 34.13 32.63 1s4k s GLU 116 CO 0.80 -0.10 0.15 1.03 -0.49 0.00 0.00 175.26 176.64 1s4k s ARG 117 N -1.15 3.20 -0.05 1.61 1.81 -0.13 -4.20 118.95 120.04 1s4k s ARG 117 Ca -0.12 -0.52 -0.02 0.00 -1.72 0.00 0.00 55.73 53.35 1s4k s ARG 117 Cb -0.07 -2.92 -0.04 0.00 -0.45 0.00 0.00 34.95 31.48 1s4k s ARG 117 CO 0.01 0.61 0.08 -0.51 -0.68 0.00 0.00 175.30 174.81 1s4k s LEU 118 N -2.31 3.96 0.00 2.53 1.43 -1.26 -4.26 118.68 118.77 1s4k s LEU 118 Ca 0.31 0.23 0.00 0.00 -1.03 0.00 0.00 54.13 53.64 1s4k s LEU 118 Cb -0.13 -2.13 0.00 0.00 0.03 0.00 0.00 46.19 43.96 1s4k s LEU 118 CO 0.23 0.33 0.00 0.00 0.23 0.00 0.00 176.35 177.14