#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1n3k h ALA 2 N 0.00 0.85 -0.20 -5.12 0.00 -1.97 0.91 119.26 113.73 1n3k h ALA 2 Ca 0.00 -0.32 -0.02 0.00 0.00 0.00 0.00 54.91 54.57 1n3k h ALA 2 Cb 0.00 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 1n3k h ALA 2 CO 0.00 0.66 0.06 0.93 0.00 0.00 0.00 179.25 180.90 1n3k h GLU 3 N 0.93 0.31 -0.67 0.00 5.08 -1.98 0.64 114.58 118.90 1n3k h GLU 3 Ca 0.16 -0.07 -0.05 0.00 -1.00 0.00 0.00 59.36 58.40 1n3k h GLU 3 Cb 0.59 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.76 1n3k h GLU 3 CO 0.04 0.42 0.22 -0.92 -1.00 0.00 0.00 179.01 177.76 1n3k h TYR 4 N 0.15 1.07 -0.33 4.33 3.20 -1.80 0.94 116.97 124.52 1n3k h TYR 4 Ca 0.06 -0.10 0.00 0.00 3.14 0.00 0.00 58.73 61.83 1n3k h TYR 4 Cb 0.24 -0.31 -0.02 0.00 1.54 0.00 0.00 36.73 38.18 1n3k h TYR 4 CO 0.00 0.86 0.22 0.78 -1.64 0.00 0.00 178.16 178.38 1n3k h GLY 5 N 0.97 0.47 1.26 1.82 0.00 0.11 -0.85 103.07 106.84 1n3k h GLY 5 Ca 0.22 -0.17 -0.12 0.00 0.00 0.00 0.00 47.33 47.25 1n3k h GLY 5 CO -0.01 0.17 -0.22 -0.84 0.00 0.00 0.00 176.54 175.64 1n3k h THR 6 N 0.45 1.27 0.20 4.70 2.02 -0.60 -1.00 112.91 119.94 1n3k h THR 6 Ca 0.12 -1.35 0.01 0.00 0.77 0.00 0.00 66.41 65.96 1n3k h THR 6 Cb -0.05 1.18 -0.04 0.00 -1.74 0.00 0.00 68.15 67.50 1n3k h THR 6 CO -0.03 0.46 -0.46 0.25 0.37 0.00 0.00 175.52 176.11 1n3k h LEU 7 N 0.74 -1.34 -1.17 2.58 5.85 0.15 1.60 115.31 123.73 1n3k h LEU 7 Ca 0.10 0.14 0.02 0.00 0.84 0.00 0.00 57.88 58.98 1n3k h LEU 7 Cb 0.76 0.49 -0.05 0.00 0.37 0.00 0.00 40.66 42.23 1n3k h LEU 7 CO 0.06 -0.54 0.56 -0.07 -0.34 0.00 0.00 178.44 178.11 1n3k h LEU 8 N -0.75 0.95 -0.82 2.25 4.07 -1.14 -0.86 115.31 119.01 1n3k h LEU 8 Ca -0.00 -0.02 -0.08 0.00 0.08 0.00 0.00 57.88 57.86 1n3k h LEU 8 Cb 0.74 -0.23 -0.02 0.00 1.08 0.00 0.00 40.66 42.22 1n3k h LEU 8 CO -0.22 0.68 0.01 -0.61 -1.08 0.00 0.00 178.44 177.22 1n3k h GLN 9 N 1.12 0.89 -0.02 1.13 4.15 -0.07 0.22 115.11 122.53 1n3k h GLN 9 Ca 0.32 -0.25 -0.00 0.00 0.77 0.00 0.00 58.65 59.49 1n3k h GLN 9 Cb -0.07 -0.10 -0.00 0.00 0.21 0.00 0.00 27.48 27.53 1n3k h GLN 9 CO -0.08 0.88 0.01 -0.44 -1.93 0.00 0.00 178.83 177.27 1n3k h ASP 10 N 0.83 0.02 0.06 -0.69 3.32 0.37 1.01 116.42 121.34 1n3k h ASP 10 Ca 0.16 -0.09 -0.11 0.00 0.02 0.00 0.00 57.03 57.01 1n3k h ASP 10 Cb 0.48 -0.01 -0.01 0.00 0.22 0.00 0.00 39.33 40.01 1n3k h ASP 10 CO 0.02 0.11 -0.35 0.17 -1.72 0.00 0.00 179.24 177.47 1n3k h LEU 11 N -0.07 0.42 -1.28 1.55 8.10 -1.22 -1.44 115.31 121.37 1n3k h LEU 11 Ca 0.01 -0.16 -0.01 0.00 0.11 0.00 0.00 57.88 57.83 1n3k h LEU 11 Cb 0.09 -0.11 -0.03 0.00 -0.44 0.00 0.00 40.66 40.17 1n3k h LEU 11 CO -0.00 0.74 0.36 0.74 -4.11 0.00 0.00 178.44 176.17 1n3k h THR 12 N 0.34 1.18 -0.13 0.15 2.02 0.05 1.18 112.91 117.71 1n3k h THR 12 Ca 0.04 -0.43 -0.04 0.00 0.77 0.00 0.00 66.41 66.75 1n3k h THR 12 Cb 0.78 0.32 -0.01 0.00 -1.74 0.00 0.00 68.15 67.50 1n3k h THR 12 CO 0.06 0.20 -0.11 0.78 0.37 0.00 0.00 175.52 176.82 1n3k h ASN 13 N 0.86 0.19 -0.29 4.18 2.35 0.21 -0.49 115.58 122.58 1n3k h ASN 13 Ca 0.22 -0.03 0.00 0.00 -0.55 0.00 0.00 56.30 55.94 1n3k h ASN 13 Cb -0.01 -0.05 0.00 0.00 0.05 0.00 0.00 38.32 38.31 1n3k h ASN 13 CO -0.04 0.32 0.00 0.59 -1.65 0.00 0.00 177.43 176.65 1n3k n ASN 14 N -4.31 2.94 -4.57 5.81 3.02 0.75 -4.89 115.26 114.01 1n3k n ASN 14 Ca -0.01 -1.92 -0.41 0.00 -0.03 0.00 0.00 54.58 52.22 1n3k n ASN 14 Cb 0.24 -0.19 -0.08 0.00 -0.61 0.00 0.00 39.78 39.14 1n3k n ASN 14 CO 0.00 0.00 0.00 -0.51 -2.62 0.00 0.00 177.26 174.13 1n3k s ILE 15 N -1.63 5.07 0.38 2.41 -1.16 0.37 -4.97 121.20 121.67 1n3k s ILE 15 Ca 0.36 0.41 -0.01 0.00 -0.51 0.00 0.00 60.65 60.90 1n3k s ILE 15 Cb 0.21 -3.88 -0.03 0.00 0.61 0.00 0.00 42.46 39.36 1n3k s ILE 15 CO 0.30 -0.10 0.61 0.42 -2.81 0.00 0.00 174.94 173.37 1n3k s THR 16 N 2.28 5.05 0.28 4.00 -4.23 -1.26 -4.76 115.64 117.01 1n3k s THR 16 Ca 0.18 -0.28 -0.03 0.00 -1.18 0.00 0.00 61.69 60.38 1n3k s THR 16 Cb -0.16 -3.86 0.23 0.00 1.34 0.00 0.00 72.50 70.05 1n3k s THR 16 CO 0.12 -0.64 1.92 -0.07 -0.54 0.00 0.00 174.62 175.41 1n3k h LEU 17 N 0.62 0.94 -0.30 4.79 4.07 -1.98 0.84 115.31 124.29 1n3k h LEU 17 Ca -0.49 -0.07 -0.06 0.00 0.08 0.00 0.00 57.88 57.34 1n3k h LEU 17 Cb 1.21 -0.24 -0.01 0.00 1.08 0.00 0.00 40.66 42.71 1n3k h LEU 17 CO 0.61 0.74 -0.06 -0.33 -1.08 0.00 0.00 178.44 178.33 1n3k h GLU 18 N 1.07 0.56 -0.62 1.13 5.08 -1.94 -0.90 114.58 118.97 1n3k h GLU 18 Ca 0.27 -0.21 -0.04 0.00 -1.00 0.00 0.00 59.36 58.38 1n3k h GLU 18 Cb -0.00 -0.04 -0.03 0.00 0.50 0.00 0.00 28.75 29.18 1n3k h GLU 18 CO -0.05 0.75 0.21 -0.44 -1.00 0.00 0.00 179.01 178.49 1n3k h ASP 19 N 0.33 0.89 -0.27 1.42 3.32 -1.74 -2.34 116.42 118.03 1n3k h ASP 19 Ca 0.08 -0.19 0.01 0.00 0.02 0.00 0.00 57.03 56.94 1n3k h ASP 19 Cb 0.53 -0.23 -0.02 0.00 0.22 0.00 0.00 39.33 39.84 1n3k h ASP 19 CO 0.03 0.85 0.17 0.25 -1.72 0.00 0.00 179.24 178.81 1n3k h LEU 20 N 0.88 0.28 -2.09 1.55 5.85 0.85 -0.24 115.31 122.41 1n3k h LEU 20 Ca 0.20 -0.00 0.04 0.00 0.84 0.00 0.00 57.88 58.96 1n3k h LEU 20 Cb 0.26 -0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.22 1n3k h LEU 20 CO -0.01 0.21 0.11 -0.33 -0.34 0.00 0.00 178.44 178.08 1n3k h GLU 21 N 0.35 0.00 -0.27 1.25 5.08 -0.95 1.34 114.58 121.38 1n3k h GLU 21 Ca 0.10 0.00 -0.13 0.00 -1.00 0.00 0.00 59.36 58.33 1n3k h GLU 21 Cb -0.02 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.22 1n3k h GLU 21 CO -0.04 0.00 -0.34 0.37 -1.00 0.00 0.00 179.01 178.01 1n3k h GLN 22 N 0.00 0.70 -0.38 2.33 4.15 -0.61 0.41 115.11 121.71 1n3k h GLN 22 Ca 0.07 -0.40 -0.02 0.00 0.77 0.00 0.00 58.65 59.07 1n3k h GLN 22 Cb 0.30 0.03 -0.02 0.00 0.21 0.00 0.00 27.48 28.00 1n3k h GLN 22 CO -0.00 1.01 0.15 -0.07 -1.93 0.00 0.00 178.83 177.99 1n3k h LEU 23 N 0.43 0.52 -1.05 -2.39 3.38 0.11 -0.76 115.31 115.55 1n3k h LEU 23 Ca 0.03 -0.17 0.08 0.00 0.09 0.00 0.00 57.88 57.92 1n3k h LEU 23 Cb 0.92 -0.13 -0.07 0.00 0.09 0.00 0.00 40.66 41.46 1n3k h LEU 23 CO 0.08 0.54 0.63 0.11 0.09 0.00 0.00 178.44 179.89 1n3k h LYS 24 N 0.46 1.06 -0.59 1.13 1.57 0.18 1.09 116.57 121.48 1n3k h LYS 24 Ca 0.13 -0.06 -0.05 0.00 -1.87 0.00 0.00 60.65 58.79 1n3k h LYS 24 Cb 0.18 -0.24 -0.02 0.00 0.08 0.00 0.00 32.23 32.23 1n3k h LYS 24 CO -0.01 0.70 0.17 0.77 -0.57 0.00 0.00 179.45 180.51 1n3k h SER 25 N 1.10 0.87 -0.29 0.86 0.02 0.46 1.14 113.55 117.72 1n3k h SER 25 Ca 0.44 -0.22 -0.12 0.00 -0.84 0.00 0.00 61.79 61.05 1n3k h SER 25 Cb 0.26 -0.23 -0.01 0.00 0.14 0.00 0.00 62.40 62.55 1n3k h SER 25 CO -0.19 0.86 -0.25 0.00 -1.14 0.00 0.00 176.83 176.12 1n3k h ALA 26 N 1.05 0.85 -0.00 3.77 0.00 0.39 -2.05 119.26 123.26 1n3k h ALA 26 Ca 0.19 -0.38 0.00 0.00 0.00 0.00 0.00 54.91 54.72 1n3k h ALA 26 Cb 0.31 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 17.95 1n3k h ALA 26 CO -0.00 0.64 -0.05 0.00 0.00 0.00 0.00 179.25 179.83 1n3k h LYS 28 N 0.23 0.07 0.18 0.00 5.09 0.21 1.69 116.57 124.05 1n3k h LYS 28 Ca 0.00 -0.00 -0.31 0.00 0.09 0.00 0.00 60.65 60.43 1n3k h LYS 28 Cb 0.30 -0.02 0.03 0.00 0.10 0.00 0.00 32.23 32.64 1n3k h LYS 28 CO 0.00 0.05 -1.35 0.93 -2.09 0.00 0.00 179.45 176.99 1n3k h GLU 29 N 0.07 0.49 0.05 0.07 5.08 -1.76 -3.40 114.58 115.19 1n3k h GLU 29 Ca 0.43 -0.77 -0.30 0.00 -1.00 0.00 0.00 59.36 57.72 1n3k h GLU 29 Cb 1.57 0.28 -0.03 0.00 0.50 0.00 0.00 28.75 31.07 1n3k h GLU 29 CO -0.04 1.36 -1.63 -0.25 -1.00 0.00 0.00 179.01 177.45 1n3k n ASP 30 N -3.69 1.98 -4.77 1.42 8.00 0.11 -4.94 116.55 114.66 1n3k n ASP 30 Ca -0.14 0.32 -0.36 0.00 0.71 0.00 0.00 54.79 55.33 1n3k n ASP 30 Cb 1.05 -0.91 -0.08 0.00 -0.02 0.00 0.00 41.12 41.16 1n3k n ASP 30 CO 0.00 0.00 0.00 -0.51 -0.39 0.00 0.00 177.20 176.30 1n3k s ILE 31 N -2.45 5.13 0.27 0.53 -1.16 0.54 -5.07 121.20 118.99 1n3k s ILE 31 Ca -0.26 0.07 -0.30 0.00 -0.51 0.00 0.00 60.65 59.64 1n3k s ILE 31 Cb 0.07 -3.25 -0.13 0.00 0.61 0.00 0.00 42.46 39.76 1n3k s ILE 31 CO 0.66 0.56 1.46 -2.65 -2.81 0.00 0.00 174.94 172.16 1n3k n PRO 32 N 2.55 2.29 0.19 3.50 -0.02 -1.26 -4.31 135.00 137.94 1n3k n PRO 32 Ca -0.18 0.81 0.05 0.00 -2.02 0.00 0.00 63.50 62.16 1n3k n PRO 32 Cb 0.54 -2.51 0.52 0.00 -0.02 0.00 0.00 33.50 32.03 1n3k n PRO 32 CO 0.00 0.00 0.00 1.03 1.98 0.00 0.00 175.50 178.51 1n3k h SER 33 N 4.20 0.09 -0.06 2.55 0.87 -1.92 -1.36 113.55 117.92 1n3k h SER 33 Ca -0.46 -0.01 0.02 0.00 -1.23 0.00 0.00 61.79 60.11 1n3k h SER 33 Cb 1.26 -0.02 -0.00 0.00 -0.44 0.00 0.00 62.40 63.19 1n3k h SER 33 CO 0.75 0.18 0.05 -0.08 -0.53 0.00 0.00 176.83 177.20 1n3k h GLU 34 N 0.10 0.00 0.00 2.24 4.81 -2.00 -1.58 114.58 118.15 1n3k h GLU 34 Ca 0.02 0.00 -0.24 0.00 -0.13 0.00 0.00 59.36 59.02 1n3k h GLU 34 Cb 0.18 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 29.52 1n3k h GLU 34 CO 0.01 0.00 -1.89 1.63 -0.73 0.00 0.00 179.01 178.03 1n3k n LYS 35 N -4.27 0.65 0.02 1.92 4.76 -0.61 -4.15 118.16 116.49 1n3k n LYS 35 Ca -0.02 0.09 0.06 0.00 -2.87 0.00 0.00 58.31 55.58 1n3k n LYS 35 Cb 0.15 -1.66 0.47 0.00 -1.84 0.00 0.00 35.03 32.15 1n3k n LYS 35 CO 0.00 0.00 0.00 1.03 -1.37 0.00 0.00 177.40 177.06 1n3k h SER 36 N 0.00 0.38 -0.72 4.39 0.87 -0.31 -1.85 113.55 116.32 1n3k h SER 36 Ca -0.30 -0.01 -0.01 0.00 -1.23 0.00 0.00 61.79 60.24 1n3k h SER 36 Cb 1.82 -0.09 -0.04 0.00 -0.44 0.00 0.00 62.40 63.65 1n3k h SER 36 CO 0.04 0.27 0.40 -0.33 -0.53 0.00 0.00 176.83 176.68 1n3k h GLU 37 N 0.44 1.01 -0.01 2.24 5.08 -1.61 -1.99 114.58 119.74 1n3k h GLU 37 Ca 0.15 -0.11 0.00 0.00 -1.00 0.00 0.00 59.36 58.40 1n3k h GLU 37 Cb 0.06 -0.20 0.00 0.00 0.50 0.00 0.00 28.75 29.11 1n3k h GLU 37 CO -0.03 0.74 -0.04 -0.85 -1.00 0.00 0.00 179.01 177.82 1n3k n GLU 38 N -4.36 1.50 -2.81 2.33 0.28 -0.73 -4.65 120.64 112.20 1n3k n GLU 38 Ca 0.07 -0.85 -0.43 0.00 -0.16 0.00 0.00 57.16 55.79 1n3k n GLU 38 Cb 0.10 -1.48 -0.01 0.00 1.43 0.00 0.00 31.44 31.48 1n3k n GLU 38 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 177.13 177.39 1n3k s ILE 39 N -2.09 4.61 -2.43 3.84 1.01 -0.75 -4.65 121.20 120.74 1n3k s ILE 39 Ca 0.36 -2.02 0.21 0.00 0.00 0.00 0.00 60.65 59.20 1n3k s ILE 39 Cb 0.21 -4.97 0.27 0.00 0.01 0.00 0.00 42.46 37.98 1n3k s ILE 39 CO 0.37 -1.74 1.25 1.07 0.00 0.00 0.00 174.94 175.89 1n3k n THR 40 N 5.51 0.25 -3.71 2.92 5.66 -1.26 -4.72 114.28 118.93 1n3k n THR 40 Ca 0.37 -0.63 -0.13 0.00 -3.05 0.00 0.00 64.05 60.61 1n3k n THR 40 Cb 0.46 1.21 -0.07 0.00 -1.55 0.00 0.00 70.33 70.37 1n3k n THR 40 CO 0.00 0.00 0.00 0.28 -3.05 0.00 0.00 175.07 172.30 1n3k s THR 41 N -1.57 0.06 0.47 1.09 -1.32 -1.26 -4.54 115.64 108.56 1n3k s THR 41 Ca 0.30 -0.47 0.13 0.00 -1.21 0.00 0.00 61.69 60.44 1n3k s THR 41 Cb 0.19 -0.81 0.24 0.00 -1.51 0.00 0.00 72.50 70.61 1n3k s THR 41 CO 0.27 -0.26 2.07 1.23 -2.21 0.00 0.00 174.62 175.73 1n3k h GLY 42 N 3.43 0.12 0.93 6.08 0.00 -1.85 0.78 103.07 112.56 1n3k h GLY 42 Ca -0.30 -0.05 -0.05 0.00 0.00 0.00 0.00 47.33 46.92 1n3k h GLY 42 CO 0.42 0.05 0.04 1.76 0.00 0.00 0.00 176.54 178.81 1n3k h SER 43 N 0.12 0.62 -0.25 0.19 0.02 -1.92 0.88 113.55 113.20 1n3k h SER 43 Ca 0.03 -0.28 -0.02 0.00 -0.84 0.00 0.00 61.79 60.68 1n3k h SER 43 Cb 0.11 -0.17 -0.02 0.00 0.14 0.00 0.00 62.40 62.46 1n3k h SER 43 CO 0.00 0.74 0.09 0.00 -1.14 0.00 0.00 176.83 176.53 1n3k h ALA 44 N 0.90 1.56 0.00 3.77 0.00 -1.34 0.38 119.26 124.53 1n3k h ALA 44 Ca 0.11 -0.12 -0.00 0.00 0.00 0.00 0.00 54.91 54.90 1n3k h ALA 44 Cb 0.40 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 18.05 1n3k h ALA 44 CO 0.01 0.34 -0.03 2.35 0.00 0.00 0.00 179.25 181.92 1n3k h TRP 45 N 0.46 0.00 -0.94 0.00 7.01 -0.59 -2.52 115.95 119.38 1n3k h TRP 45 Ca 0.11 0.00 0.11 0.00 2.11 0.00 0.00 58.89 61.22 1n3k h TRP 45 Cb 0.16 0.00 -0.07 0.00 -2.10 0.00 0.00 29.16 27.15 1n3k h TRP 45 CO 0.01 0.51 0.60 0.74 -2.79 0.00 0.00 178.44 177.50 1n3k h PHE 46 N -1.00 1.01 -0.47 2.65 0.04 0.84 1.11 116.94 121.13 1n3k h PHE 46 Ca -0.01 0.03 -0.03 0.00 2.80 0.00 0.00 57.97 60.77 1n3k h PHE 46 Cb 0.51 -0.33 -0.02 0.00 2.20 0.00 0.00 35.95 38.31 1n3k h PHE 46 CO 0.13 0.44 0.19 0.77 -0.60 0.00 0.00 178.31 179.24 1n3k h SER 47 N 0.92 0.65 -0.15 2.17 0.02 -0.33 1.38 113.55 118.21 1n3k h SER 47 Ca 0.45 -0.16 -0.02 0.00 -0.84 0.00 0.00 61.79 61.21 1n3k h SER 47 Cb 0.46 -0.17 -0.01 0.00 0.14 0.00 0.00 62.40 62.82 1n3k h SER 47 CO -0.21 0.63 0.02 0.15 -1.14 0.00 0.00 176.83 176.29 1n3k h PHE 48 N 0.62 0.26 -0.54 3.45 3.57 -0.58 0.45 116.94 124.16 1n3k h PHE 48 Ca 0.16 -0.04 0.07 0.00 3.53 0.00 0.00 57.97 61.70 1n3k h PHE 48 Cb 0.19 -0.07 -0.06 0.00 2.79 0.00 0.00 35.95 38.79 1n3k h PHE 48 CO 0.00 0.42 0.20 -0.07 -2.23 0.00 0.00 178.31 176.63 1n3k h LEU 49 N 0.02 0.20 -0.49 0.59 4.07 0.16 -0.36 115.31 119.51 1n3k h LEU 49 Ca 0.04 0.06 -0.05 0.00 0.08 0.00 0.00 57.88 58.02 1n3k h LEU 49 Cb 0.30 0.04 -0.02 0.00 1.08 0.00 0.00 40.66 42.06 1n3k h LEU 49 CO 0.00 0.14 0.11 -0.33 -1.08 0.00 0.00 178.44 177.28 1n3k h GLU 50 N 0.38 0.79 -0.11 1.13 5.08 0.21 -2.10 114.58 119.95 1n3k h GLU 50 Ca 0.26 -0.19 0.03 0.00 -1.00 0.00 0.00 59.36 58.46 1n3k h GLU 50 Cb 0.29 -0.10 -0.00 0.00 0.50 0.00 0.00 28.75 29.43 1n3k h GLU 50 CO -0.26 0.77 0.11 0.77 -1.00 0.00 0.00 179.01 179.40 1n3k h SER 51 N 0.67 0.00 -4.37 1.42 0.02 0.97 -3.43 113.55 108.83 1n3k h SER 51 Ca 0.15 0.00 -0.22 0.00 -0.84 0.00 0.00 61.79 60.88 1n3k h SER 51 Cb 0.34 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 62.86 1n3k h SER 51 CO 0.00 0.00 -0.11 1.41 -1.14 0.00 0.00 176.83 177.00 1n3k n HIS 52 N -4.00 -1.11 -0.41 3.45 8.25 -0.25 -5.02 115.22 116.13 1n3k n HIS 52 Ca -0.00 -0.88 -0.15 0.00 -0.26 0.00 0.00 57.72 56.42 1n3k n HIS 52 Cb 0.22 -0.17 0.10 0.00 1.12 0.00 0.00 29.99 31.25 1n3k n HIS 52 CO 0.00 0.00 0.00 0.09 0.64 0.00 0.00 176.34 177.07 1n3k n ASN 53 N -1.92 3.94 0.01 0.41 4.13 -1.26 -4.11 115.26 116.47 1n3k n ASN 53 Ca -0.01 -2.98 0.11 0.00 1.68 0.00 0.00 54.58 53.37 1n3k n ASN 53 Cb 0.24 -0.75 -0.07 0.00 -1.54 0.00 0.00 39.78 37.65 1n3k n ASN 53 CO 0.00 0.00 0.00 0.29 0.28 0.00 0.00 177.26 177.83 1n3k n LYS 54 N -0.38 0.35 -3.20 3.52 4.76 -1.15 -4.88 118.16 117.18 1n3k n LYS 54 Ca 0.35 -0.06 0.01 0.00 -2.87 0.00 0.00 58.31 55.74 1n3k n LYS 54 Cb 1.10 -1.56 -0.02 0.00 -1.84 0.00 0.00 35.03 32.71 1n3k n LYS 54 CO 0.00 0.00 0.00 -1.17 -1.37 0.00 0.00 177.40 174.86 1n3k s LEU 55 N -3.96 -1.27 0.00 -0.35 0.20 -1.08 -4.71 118.68 107.51 1n3k s LEU 55 Ca 0.01 0.53 -0.08 0.00 0.69 0.00 0.00 54.13 55.28 1n3k s LEU 55 Cb 0.14 1.88 0.14 0.00 -0.43 0.00 0.00 46.19 47.93 1n3k s LEU 55 CO 0.85 -0.28 0.86 0.47 -0.29 0.00 0.00 176.35 177.96 1n3k n ASP 56 N 5.41 0.34 0.26 3.68 8.00 -1.16 -4.07 116.55 129.02 1n3k n ASP 56 Ca -0.00 -1.48 0.16 0.00 0.71 0.00 0.00 54.79 54.18 1n3k n ASP 56 Cb 0.51 -0.63 0.53 0.00 -0.02 0.00 0.00 41.12 41.51 1n3k n ASP 56 CO 0.00 0.00 0.00 0.07 -0.39 0.00 0.00 177.20 176.88 1n3k h LYS 57 N 0.00 0.00 0.00 -1.24 5.09 -2.00 -3.26 116.57 115.16 1n3k h LYS 57 Ca -0.28 0.00 0.00 0.00 0.09 0.00 0.00 60.65 60.46 1n3k h LYS 57 Cb 0.84 0.00 0.00 0.00 0.10 0.00 0.00 32.23 33.17 1n3k h LYS 57 CO 0.22 0.00 -0.51 -0.25 -2.09 0.00 0.00 179.45 176.82 1n3k n ASP 58 N -3.09 2.57 -4.53 7.07 8.00 -1.26 -4.75 116.55 120.56 1n3k n ASP 58 Ca 0.02 -0.23 -0.43 0.00 0.71 0.00 0.00 54.79 54.86 1n3k n ASP 58 Cb 0.37 0.97 -0.06 0.00 -0.02 0.00 0.00 41.12 42.38 1n3k n ASP 58 CO 0.00 0.00 0.00 0.20 -0.39 0.00 0.00 177.20 177.01 1n3k s ASN 59 N -1.49 6.35 -0.00 -2.24 0.01 -1.23 -4.81 114.94 111.53 1n3k s ASN 59 Ca 0.00 -0.26 0.00 0.00 -0.71 0.00 0.00 52.86 51.89 1n3k s ASN 59 Cb 0.00 -2.34 0.00 0.00 0.41 0.00 0.00 41.25 39.32 1n3k s ASN 59 CO 0.00 -0.82 0.81 0.00 -1.51 0.00 0.00 177.10 175.58 1n3k n LEU 60 N 6.40 1.22 -0.34 0.60 -0.00 -1.26 -2.99 117.00 120.63 1n3k n LEU 60 Ca -0.00 -1.22 0.05 0.00 -0.00 0.00 0.00 56.01 54.83 1n3k n LEU 60 Cb 0.48 -0.00 0.23 0.00 -0.00 0.00 0.00 43.42 44.13 1n3k n LEU 60 CO 0.55 0.31 1.25 0.77 -0.00 0.00 0.00 177.39 180.27 1n3k h SER 61 N 0.00 0.94 -0.18 1.45 4.64 -1.92 0.85 113.55 119.32 1n3k h SER 61 Ca 0.00 0.02 -0.11 0.00 -0.47 0.00 0.00 61.79 61.22 1n3k h SER 61 Cb 0.70 -0.18 0.00 0.00 -0.31 0.00 0.00 62.40 62.61 1n3k h SER 61 CO 0.00 0.57 -0.33 0.22 -0.87 0.00 0.00 176.83 176.42 1n3k h TYR 62 N 1.05 0.69 -0.11 4.77 3.20 -1.87 -2.60 116.97 122.09 1n3k h TYR 62 Ca 0.43 -0.24 -0.07 0.00 3.14 0.00 0.00 58.73 61.98 1n3k h TYR 62 Cb 0.29 -0.13 0.00 0.00 1.54 0.00 0.00 36.73 38.43 1n3k h TYR 62 CO -0.00 0.97 -0.22 -0.84 -1.64 0.00 0.00 178.16 176.43 1n3k h ILE 63 N 0.21 1.38 -0.65 1.81 3.07 -1.70 -2.20 117.51 119.43 1n3k h ILE 63 Ca 0.01 -1.49 0.19 0.00 1.55 0.00 0.00 64.86 65.11 1n3k h ILE 63 Cb 0.92 2.08 -0.03 0.00 -0.27 0.00 0.00 36.82 39.52 1n3k h ILE 63 CO 0.07 0.43 0.46 -0.08 -1.05 0.00 0.00 178.15 177.99 1n3k h GLU 64 N -0.08 0.01 -0.22 0.16 4.81 0.62 0.50 114.58 120.39 1n3k h GLU 64 Ca 0.00 -0.00 -0.13 0.00 -0.13 0.00 0.00 59.36 59.10 1n3k h GLU 64 Cb 0.81 -0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.18 1n3k h GLU 64 CO 0.05 0.01 -0.38 1.25 -0.73 0.00 0.00 179.01 179.20 1n3k h HIS 65 N 0.01 0.80 0.05 0.92 2.76 -1.13 -0.18 115.15 118.37 1n3k h HIS 65 Ca 0.31 -0.28 0.00 0.00 -2.20 0.00 0.00 60.37 58.20 1n3k h HIS 65 Cb 1.22 -0.15 -0.01 0.00 1.55 0.00 0.00 27.41 30.02 1n3k h HIS 65 CO -0.00 1.04 -0.05 0.82 -1.30 0.00 0.00 177.93 178.44 1n3k h ILE 66 N 0.33 0.88 -0.09 6.26 1.08 0.49 0.98 117.51 127.45 1n3k h ILE 66 Ca 0.01 0.00 -0.02 0.00 -0.39 0.00 0.00 64.86 64.47 1n3k h ILE 66 Cb 0.98 0.88 -0.01 0.00 -3.07 0.00 0.00 36.82 35.60 1n3k h ILE 66 CO 0.09 0.00 -0.02 -0.26 -0.69 0.00 0.00 178.15 177.26 1n3k h PHE 67 N -0.11 0.12 0.02 1.37 0.04 -0.88 0.19 116.94 117.69 1n3k h PHE 67 Ca 0.00 -0.00 -0.00 0.00 2.80 0.00 0.00 57.97 60.77 1n3k h PHE 67 Cb 0.11 -0.04 0.00 0.00 2.20 0.00 0.00 35.95 38.22 1n3k h PHE 67 CO -0.10 0.15 -0.01 1.49 -0.60 0.00 0.00 178.31 179.25 1n3k h GLU 68 N 0.12 -0.02 0.00 1.51 4.81 0.28 -3.28 114.58 118.00 1n3k h GLU 68 Ca 0.03 0.00 -0.05 0.00 -0.13 0.00 0.00 59.36 59.21 1n3k h GLU 68 Cb 0.13 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.50 1n3k h GLU 68 CO 0.00 0.69 -0.23 -0.84 -0.73 0.00 0.00 179.01 177.91 1n3k h ILE 69 N -0.78 1.10 -4.06 2.32 3.07 0.12 -3.42 117.51 115.85 1n3k h ILE 69 Ca -0.00 -0.81 -0.46 0.00 1.55 0.00 0.00 64.86 65.14 1n3k h ILE 69 Cb 0.73 1.44 -0.01 0.00 -0.27 0.00 0.00 36.82 38.71 1n3k h ILE 69 CO 0.00 0.23 0.32 -0.94 -1.05 0.00 0.00 178.15 176.71 1n3k s SER 70 N -6.87 6.81 -1.49 2.16 1.04 0.64 -4.95 113.70 111.04 1n3k s SER 70 Ca -0.03 1.59 -0.08 0.00 0.48 0.00 0.00 55.95 57.90 1n3k s SER 70 Cb 0.15 -2.51 0.01 0.00 0.10 0.00 0.00 66.02 63.77 1n3k s SER 70 CO 0.69 -0.42 2.66 0.54 0.98 0.00 0.00 173.24 177.69 1n3k n ARG 71 N -0.94 3.99 -3.06 4.02 5.12 -1.26 -4.59 116.66 119.94 1n3k n ARG 71 Ca 0.06 -2.75 -0.18 0.00 -1.93 0.00 0.00 57.85 53.06 1n3k n ARG 71 Cb 0.54 -2.77 -0.03 0.00 -1.16 0.00 0.00 32.46 29.03 1n3k n ARG 71 CO 0.00 0.00 0.00 -2.13 -1.93 0.00 0.00 177.63 173.57 1n3k n ARG 72 N 3.04 0.58 0.24 5.56 3.00 -1.26 -4.98 116.66 122.84 1n3k n ARG 72 Ca 0.70 -2.66 0.16 0.00 -0.00 0.00 0.00 57.85 56.04 1n3k n ARG 72 Cb 0.25 -1.42 0.84 0.00 0.00 0.00 0.00 32.46 32.13 1n3k n ARG 72 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 177.63 176.28 1n3k h PRO 73 N 4.52 0.00 -0.51 -0.14 0.11 -1.81 -2.66 132.00 131.51 1n3k h PRO 73 Ca 0.06 0.00 -0.05 0.00 0.11 0.00 0.00 66.00 66.11 1n3k h PRO 73 Cb 0.96 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.05 1n3k h PRO 73 CO 0.34 0.00 0.11 -0.44 -0.21 0.00 0.00 178.00 177.80 1n3k h ASP 74 N 0.00 0.79 -0.09 -2.05 3.32 -1.93 0.42 116.42 116.88 1n3k h ASP 74 Ca 0.00 -0.25 -0.14 0.00 0.02 0.00 0.00 57.03 56.66 1n3k h ASP 74 Cb 0.03 -0.21 0.01 0.00 0.22 0.00 0.00 39.33 39.38 1n3k h ASP 74 CO 0.00 0.83 -0.50 -0.07 -1.72 0.00 0.00 179.24 177.78 1n3k h LEU 75 N 0.71 0.59 -0.67 1.55 4.07 -1.85 -2.95 115.31 116.77 1n3k h LEU 75 Ca 0.16 -0.66 0.06 0.00 0.08 0.00 0.00 57.88 57.52 1n3k h LEU 75 Cb 0.36 -0.18 -0.05 0.00 1.08 0.00 0.00 40.66 41.87 1n3k h LEU 75 CO 0.01 1.16 0.38 0.25 -1.08 0.00 0.00 178.44 179.15 1n3k h LEU 76 N 0.07 0.57 -0.93 1.67 5.85 -1.51 -1.63 115.31 119.39 1n3k h LEU 76 Ca -0.04 0.03 0.06 0.00 0.84 0.00 0.00 57.88 58.77 1n3k h LEU 76 Cb 1.16 -0.09 -0.06 0.00 0.37 0.00 0.00 40.66 42.04 1n3k h LEU 76 CO 0.10 0.37 0.59 0.74 -0.34 0.00 0.00 178.44 179.91 1n3k h THR 77 N 0.70 1.06 -0.49 1.05 2.02 -0.15 1.13 112.91 118.24 1n3k h THR 77 Ca 0.30 -0.37 -0.07 0.00 0.77 0.00 0.00 66.41 67.04 1n3k h THR 77 Cb 0.17 -0.11 -0.02 0.00 -1.74 0.00 0.00 68.15 66.45 1n3k h THR 77 CO -0.17 0.20 0.02 0.24 0.37 0.00 0.00 175.52 176.17 1n3k h MET 78 N 1.08 0.80 -0.16 6.66 2.86 -1.14 1.31 114.93 126.34 1n3k h MET 78 Ca 0.41 -0.21 -0.07 0.00 -2.06 0.00 0.00 59.70 57.77 1n3k h MET 78 Cb 0.17 -0.10 -0.00 0.00 0.06 0.00 0.00 31.60 31.73 1n3k h MET 78 CO -0.17 0.79 -0.18 0.28 1.06 0.00 0.00 176.91 178.69 1n3k h VAL 79 N 0.75 1.35 0.05 -2.22 2.07 -0.41 -1.38 116.25 116.45 1n3k h VAL 79 Ca 0.15 -1.37 -0.00 0.00 0.82 0.00 0.00 66.70 66.30 1n3k h VAL 79 Cb 0.43 1.88 0.00 0.00 -1.52 0.00 0.00 31.29 32.09 1n3k h VAL 79 CO 0.02 0.41 -0.02 0.58 0.02 0.00 0.00 177.57 178.57 1n3k h VAL 80 N 0.03 1.13 -0.76 2.57 2.07 0.16 -1.95 116.25 119.50 1n3k h VAL 80 Ca 0.02 -0.58 0.02 0.00 0.82 0.00 0.00 66.70 66.99 1n3k h VAL 80 Cb 0.73 1.51 -0.04 0.00 -1.52 0.00 0.00 31.29 31.98 1n3k h VAL 80 CO 0.04 0.15 0.50 0.44 0.02 0.00 0.00 177.57 178.72 1n3k h ASP 81 N -0.32 0.83 -0.39 0.57 3.32 0.16 -1.94 116.42 118.66 1n3k h ASP 81 Ca -0.01 -0.02 -0.02 0.00 0.02 0.00 0.00 57.03 57.01 1n3k h ASP 81 Cb 0.29 -0.20 -0.02 0.00 0.22 0.00 0.00 39.33 39.62 1n3k h ASP 81 CO 0.01 0.59 0.17 0.22 -1.72 0.00 0.00 179.24 178.51 1n3k h TYR 82 N 0.97 0.59 -0.48 4.55 5.03 -1.10 0.28 116.97 126.81 1n3k h TYR 82 Ca 0.29 -0.04 0.10 0.00 2.58 0.00 0.00 58.73 61.66 1n3k h TYR 82 Cb -0.03 -0.18 -0.10 0.00 1.55 0.00 0.00 36.73 37.97 1n3k h TYR 82 CO -0.00 0.51 -0.25 -0.09 -1.32 0.00 0.00 178.16 177.01 1n3k h ARG 83 N 0.49 -0.14 -0.14 1.82 1.12 -0.55 0.66 114.38 117.65 1n3k h ARG 83 Ca 0.13 0.01 -0.23 0.00 -1.11 0.00 0.00 59.98 58.79 1n3k h ARG 83 Cb 0.16 0.03 0.01 0.00 -0.01 0.00 0.00 29.97 30.16 1n3k h ARG 83 CO -0.01 -0.09 -0.80 1.15 -3.11 0.00 0.00 179.97 177.10 1n3k h THR 84 N -0.15 1.28 -0.32 0.20 2.02 -1.39 -1.82 112.91 112.73 1n3k h THR 84 Ca 0.22 -1.99 -0.03 0.00 0.77 0.00 0.00 66.41 65.37 1n3k h THR 84 Cb 0.49 2.03 -0.01 0.00 -1.74 0.00 0.00 68.15 68.92 1n3k h THR 84 CO -0.57 0.63 0.09 0.08 0.37 0.00 0.00 175.52 176.12 1n3k h ARG 85 N 0.51 0.51 0.00 6.66 -0.00 0.57 0.11 114.38 122.75 1n3k h ARG 85 Ca -0.06 -0.12 -0.12 0.00 -0.00 0.00 0.00 59.98 59.68 1n3k h ARG 85 Cb 1.43 -0.07 -0.02 0.00 -0.00 0.00 0.00 29.97 31.32 1n3k h ARG 85 CO 0.16 0.57 -0.57 0.28 -0.00 0.00 0.00 179.97 180.41 1n3k h VAL 86 N 0.36 1.30 -0.48 0.08 2.07 0.19 -2.34 116.25 117.44 1n3k h VAL 86 Ca 0.10 -2.03 -0.06 0.00 0.82 0.00 0.00 66.70 65.54 1n3k h VAL 86 Cb 0.28 2.13 -0.02 0.00 -1.52 0.00 0.00 31.29 32.16 1n3k h VAL 86 CO -0.00 0.56 0.07 0.25 0.02 0.00 0.00 177.57 178.47 1n3k h LEU 87 N 0.00 0.71 -1.06 2.57 7.12 -0.93 1.07 115.31 124.79 1n3k h LEU 87 Ca -0.01 -0.14 -0.09 0.00 0.13 0.00 0.00 57.88 57.77 1n3k h LEU 87 Cb 1.08 -0.19 -0.01 0.00 -0.53 0.00 0.00 40.66 41.01 1n3k h LEU 87 CO 0.07 0.74 -0.43 0.50 -0.13 0.00 0.00 178.44 179.19 1n3k h LYS 88 N 0.72 0.00 0.00 1.25 1.63 -0.28 -3.09 116.57 116.81 1n3k h LYS 88 Ca 0.15 0.00 -0.02 0.00 -0.85 0.00 0.00 60.65 59.94 1n3k h LYS 88 Cb 0.34 0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 31.97 1n3k h LYS 88 CO 0.01 0.43 -0.24 0.82 -3.45 0.00 0.00 179.45 177.02 1n3k h ILE 89 N 0.00 0.25 -0.28 2.00 2.04 -0.85 -3.37 117.51 117.30 1n3k h ILE 89 Ca -0.00 -1.22 -0.70 0.00 1.00 0.00 0.00 64.86 63.93 1n3k h ILE 89 Cb 0.84 0.51 -0.04 0.00 -0.74 0.00 0.00 36.82 37.40 1n3k h ILE 89 CO 0.06 0.09 3.20 -1.20 0.00 0.00 0.00 178.15 180.29 1n3k n SER 90 N -4.69 6.19 -4.56 1.72 7.64 0.36 -4.89 113.62 115.40 1n3k n SER 90 Ca -0.05 -2.81 -0.32 0.00 1.01 0.00 0.00 58.87 56.70 1n3k n SER 90 Cb 0.18 -1.57 -0.04 0.00 -1.01 0.00 0.00 64.21 61.76 1n3k n SER 90 CO 0.00 0.00 0.00 -1.61 -3.01 0.00 0.00 175.04 170.42 1n3k s GLU 91 N 2.06 2.69 -0.30 1.43 2.02 -1.17 -4.71 118.70 120.71 1n3k s GLU 91 Ca 0.55 -0.07 -0.28 0.00 0.02 0.00 0.00 54.97 55.19 1n3k s GLU 91 Cb 0.15 -4.84 0.01 0.00 0.10 0.00 0.00 34.13 29.56 1n3k s GLU 91 CO -0.07 -3.03 1.00 -1.21 0.02 0.00 0.00 175.26 171.97 1n3k s GLU 92 N 6.80 4.07 -0.13 1.61 2.02 -1.26 -4.88 118.70 126.94 1n3k s GLU 92 Ca 0.66 1.00 0.07 0.00 0.02 0.00 0.00 54.97 56.72 1n3k s GLU 92 Cb -0.08 -3.72 -0.13 0.00 0.10 0.00 0.00 34.13 30.30 1n3k s GLU 92 CO 0.06 -0.80 -0.02 -0.25 0.02 0.00 0.00 175.26 174.27 1n3k n ASP 93 N 6.60 2.33 -1.10 -0.19 8.00 -1.26 -4.53 116.55 126.40 1n3k n ASP 93 Ca 0.10 -0.03 0.06 0.00 0.71 0.00 0.00 54.79 55.63 1n3k n ASP 93 Cb 0.47 0.45 0.23 0.00 -0.02 0.00 0.00 41.12 42.25 1n3k n ASP 93 CO 0.00 0.00 0.00 -0.62 -0.39 0.00 0.00 177.20 176.19 1n3k n GLU 94 N -2.61 2.70 -0.05 -1.24 4.71 -1.26 -4.27 120.64 118.62 1n3k n GLU 94 Ca -0.22 -1.83 -0.15 0.00 -0.01 0.00 0.00 57.16 54.96 1n3k n GLU 94 Cb 0.85 -1.64 -0.07 0.00 -1.01 0.00 0.00 31.44 29.57 1n3k n GLU 94 CO 0.00 0.00 0.00 1.25 0.09 0.00 0.00 177.13 178.47 1n3k h LEU 95 N 2.66 0.62 -2.68 -4.62 5.85 -1.98 -3.16 115.31 112.00 1n3k h LEU 95 Ca 0.00 -0.56 -0.16 0.00 0.84 0.00 0.00 57.88 58.00 1n3k h LEU 95 Cb 0.99 -0.18 -0.10 0.00 0.37 0.00 0.00 40.66 41.74 1n3k h LEU 95 CO 0.14 1.07 0.20 -0.90 -0.34 0.00 0.00 178.44 178.61 1n3k n ASP 96 N -4.30 3.30 -4.74 1.25 5.68 -1.26 -4.95 116.55 111.53 1n3k n ASP 96 Ca -0.06 -2.64 -0.41 0.00 -0.50 0.00 0.00 54.79 51.18 1n3k n ASP 96 Cb 0.52 -0.63 -0.03 0.00 -1.14 0.00 0.00 41.12 39.83 1n3k n ASP 96 CO 0.00 0.00 0.00 0.42 -1.33 0.00 0.00 177.20 176.29 1n3k s THR 97 N -1.61 3.36 -0.58 2.12 -4.23 -1.20 -4.93 115.64 108.57 1n3k s THR 97 Ca 0.26 1.14 0.23 0.00 -1.18 0.00 0.00 61.69 62.14 1n3k s THR 97 Cb 0.21 -3.73 -0.03 0.00 1.34 0.00 0.00 72.50 70.29 1n3k s THR 97 CO 0.06 0.18 1.15 0.29 -0.54 0.00 0.00 174.62 175.76 1n3k n LYS 98 N 2.54 0.32 -2.74 3.99 4.01 -1.26 -4.91 118.16 120.11 1n3k n LYS 98 Ca 0.05 0.05 -0.40 0.00 -0.51 0.00 0.00 58.31 57.50 1n3k n LYS 98 Cb 0.44 -1.65 -0.06 0.00 -0.51 0.00 0.00 35.03 33.24 1n3k n LYS 98 CO 0.00 0.00 0.00 -0.51 -1.11 0.00 0.00 177.40 175.78 1n3k s LEU 99 N -4.20 4.61 0.00 -0.35 1.43 -1.26 -5.03 118.68 113.88 1n3k s LEU 99 Ca 0.04 1.95 0.00 0.00 -1.03 0.00 0.00 54.13 55.10 1n3k s LEU 99 Cb 0.13 -3.66 0.00 0.00 0.03 0.00 0.00 46.19 42.70 1n3k s LEU 99 CO 0.77 0.12 0.00 0.35 0.23 0.00 0.00 176.35 177.81 1n3k n THR 100 N 1.37 0.00 -3.22 5.49 -2.24 -1.26 -4.88 114.28 109.54 1n3k n THR 100 Ca -0.01 0.00 -0.41 0.00 -2.27 0.00 0.00 64.05 61.35 1n3k n THR 100 Cb 0.47 -0.26 -0.08 0.00 -2.10 0.00 0.00 70.33 68.36 1n3k n THR 100 CO 0.00 0.00 0.00 -0.13 -0.57 0.00 0.00 175.07 174.37 1n3k s ARG 101 N 0.00 3.74 -0.40 -0.78 1.81 -1.26 -4.95 118.95 117.11 1n3k s ARG 101 Ca 0.00 -0.00 0.10 0.00 -1.72 0.00 0.00 55.73 54.10 1n3k s ARG 101 Cb 0.00 -3.77 0.34 0.00 -0.45 0.00 0.00 34.95 31.07 1n3k s ARG 101 CO 0.00 -0.59 0.86 -0.89 -0.68 0.00 0.00 175.30 174.01 1n3k n ILE 102 N 5.39 -0.12 0.11 1.52 -0.00 -1.26 -4.96 119.36 120.04 1n3k n ILE 102 Ca -0.04 -3.46 0.20 0.00 -0.00 0.00 0.00 62.75 59.45 1n3k n ILE 102 Cb 0.49 0.34 0.72 0.00 -0.00 0.00 0.00 39.64 41.18 1n3k n ILE 102 CO 0.00 0.00 0.00 -0.65 -0.00 0.00 0.00 176.55 175.90 1n3k h PRO 103 N 3.04 0.00 -0.14 0.38 0.11 -1.92 1.23 132.00 134.70 1n3k h PRO 103 Ca 0.03 0.00 -0.09 0.00 0.11 0.00 0.00 66.00 66.05 1n3k h PRO 103 Cb 1.01 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.11 1n3k h PRO 103 CO 0.37 0.00 -0.31 1.03 -0.21 0.00 0.00 178.00 178.88 1n3k h SER 104 N 0.00 0.26 0.00 -2.05 0.87 -2.03 -3.39 113.55 107.22 1n3k h SER 104 Ca 0.18 -0.09 -0.05 0.00 -1.23 0.00 0.00 61.79 60.60 1n3k h SER 104 Cb 1.19 -0.07 -0.01 0.00 -0.44 0.00 0.00 62.40 63.07 1n3k h SER 104 CO -0.00 0.57 -0.71 0.00 -0.53 0.00 0.00 176.83 176.15 1n3k n ALA 105 N -2.48 2.37 -2.70 6.23 0.00 0.11 -5.00 120.51 119.04 1n3k n ALA 105 Ca -0.01 -0.29 -0.41 0.00 0.00 0.00 0.00 53.44 52.73 1n3k n ALA 105 Cb 0.40 0.25 -0.04 0.00 0.00 0.00 0.00 19.45 20.07 1n3k n ALA 105 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 1n3k s LYS 106 N -2.24 4.46 -0.24 0.00 1.02 0.38 -5.02 119.74 118.10 1n3k s LYS 106 Ca -0.10 1.20 -0.18 0.00 0.02 0.00 0.00 55.97 56.91 1n3k s LYS 106 Cb 0.02 -3.49 -0.03 0.00 -0.52 0.00 0.00 37.83 33.82 1n3k s LYS 106 CO 0.14 -0.11 0.52 0.15 -0.92 0.00 0.00 175.35 175.13 1n3k s LYS 107 N 1.31 4.12 0.82 1.68 -0.14 -1.26 -3.44 119.74 122.82 1n3k s LYS 107 Ca 0.45 0.36 -0.11 0.00 -1.36 0.00 0.00 55.97 55.31 1n3k s LYS 107 Cb -0.19 -3.62 0.08 0.00 -1.68 0.00 0.00 37.83 32.43 1n3k s LYS 107 CO 0.21 -0.27 1.09 1.52 -0.76 0.00 0.00 175.35 177.13 1n3k s TYR 108 N 2.05 2.55 -0.90 3.18 1.13 -1.26 -4.96 117.35 119.14 1n3k s TYR 108 Ca 0.22 1.37 0.17 0.00 -1.41 0.00 0.00 57.07 57.43 1n3k s TYR 108 Cb -0.16 -3.09 0.72 0.00 -1.10 0.00 0.00 41.96 38.34 1n3k s TYR 108 CO 0.09 -1.98 1.63 1.63 -2.51 0.00 0.00 175.55 174.41 1n3k n LYS 109 N -3.62 3.89 0.15 -3.49 5.02 -1.26 -4.26 118.16 114.59 1n3k n LYS 109 Ca 0.08 -2.92 0.04 0.00 -2.02 0.00 0.00 58.31 53.49 1n3k n LYS 109 Cb 0.54 -1.94 0.47 0.00 -0.02 0.00 0.00 35.03 34.08 1n3k n LYS 109 CO 0.00 0.00 0.00 -0.44 -0.52 0.00 0.00 177.40 176.44 1n3k h ASP 110 N 3.88 0.17 -3.58 4.39 3.32 -2.04 -3.41 116.42 119.15 1n3k h ASP 110 Ca 0.00 -0.02 -0.52 0.00 0.02 0.00 0.00 57.03 56.51 1n3k h ASP 110 Cb 1.53 -0.04 -0.03 0.00 0.22 0.00 0.00 39.33 41.01 1n3k h ASP 110 CO 0.27 0.26 0.08 -0.63 -1.72 0.00 0.00 179.24 177.50 1n3k s ILE 111 N -4.90 4.63 -0.41 0.35 1.01 -1.26 -5.03 121.20 115.59 1n3k s ILE 111 Ca -0.05 1.14 -0.21 0.00 0.00 0.00 0.00 60.65 61.52 1n3k s ILE 111 Cb 0.16 -3.78 0.02 0.00 0.01 0.00 0.00 42.46 38.87 1n3k s ILE 111 CO 0.71 0.11 0.68 -0.63 0.00 0.00 0.00 174.94 175.81 1n3k s ILE 112 N -1.63 4.80 -0.38 2.92 -1.09 -1.26 -5.03 121.20 119.54 1n3k s ILE 112 Ca 0.45 0.37 -0.19 0.00 -2.23 0.00 0.00 60.65 59.05 1n3k s ILE 112 Cb -0.15 -4.19 0.01 0.00 -1.58 0.00 0.00 42.46 36.55 1n3k s ILE 112 CO 0.20 -0.53 0.58 -0.13 -1.23 0.00 0.00 174.94 173.83 1n3k s ARG 113 N 2.90 3.53 -0.07 2.79 1.81 -1.26 -5.05 118.95 123.60 1n3k s ARG 113 Ca 0.25 -0.17 -0.23 0.00 -1.72 0.00 0.00 55.73 53.86 1n3k s ARG 113 Cb -0.14 -3.85 -0.04 0.00 -0.45 0.00 0.00 34.95 30.48 1n3k s ARG 113 CO 0.18 -0.77 0.68 -0.65 -0.68 0.00 0.00 175.30 174.06 1n3k s GLN 114 N 2.58 4.43 0.14 3.54 -0.21 -1.26 -4.95 119.66 123.93 1n3k s GLN 114 Ca 0.21 0.84 0.22 0.00 0.02 0.00 0.00 55.36 56.65 1n3k s GLN 114 Cb -0.15 -3.44 0.88 0.00 1.00 0.00 0.00 33.01 31.30 1n3k s GLN 114 CO 0.15 0.08 1.68 -0.35 -2.12 0.00 0.00 175.29 174.73 1n3k n PRO 115 N 3.75 0.13 -2.58 2.91 -0.04 -1.26 -4.46 135.00 133.45 1n3k n PRO 115 Ca -0.02 0.28 -0.41 0.00 -0.04 0.00 0.00 63.50 63.31 1n3k n PRO 115 Cb 0.51 -1.71 -0.03 0.00 -0.04 0.00 0.00 33.50 32.24 1n3k n PRO 115 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 1n3k s SER 116 N -3.78 6.52 -1.03 3.54 0.01 -1.26 -4.89 113.70 112.81 1n3k s SER 116 Ca 0.07 -1.52 -0.22 0.00 1.31 0.00 0.00 55.95 55.59 1n3k s SER 116 Cb 0.11 -2.56 -0.11 0.00 0.21 0.00 0.00 66.02 63.67 1n3k s SER 116 CO 0.41 -1.47 1.92 -1.84 0.41 0.00 0.00 173.24 172.67 1n3k n GLU 117 N 8.75 1.64 0.00 12.44 0.28 -1.26 -4.69 120.64 137.80 1n3k n GLU 117 Ca 0.33 -2.26 0.07 0.00 -0.16 0.00 0.00 57.16 55.13 1n3k n GLU 117 Cb 0.51 -3.40 0.32 0.00 1.43 0.00 0.00 31.44 30.30 1n3k n GLU 117 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 1n3k n GLU 118 N 7.77 0.10 0.04 3.44 -0.58 -1.26 -2.15 120.64 128.01 1n3k n GLU 118 Ca 0.47 0.21 -0.07 0.00 -0.42 0.00 0.00 57.16 57.35 1n3k n GLU 118 Cb 0.44 -1.50 -0.05 0.00 -0.57 0.00 0.00 31.44 29.76 1n3k n GLU 118 CO 0.00 0.00 0.00 0.93 -0.48 0.00 0.00 177.13 177.58 1n3k h GLU 119 N 0.00 -0.21 -0.79 3.49 5.08 -2.02 -3.31 114.58 116.82 1n3k h GLU 119 Ca 0.00 0.01 -0.10 0.00 -1.00 0.00 0.00 59.36 58.27 1n3k h GLU 119 Cb 0.19 0.05 -0.06 0.00 0.50 0.00 0.00 28.75 29.42 1n3k h GLU 119 CO 0.00 0.07 0.13 0.44 -1.00 0.00 0.00 179.01 178.66 1n3k n ILE 120 N -4.91 2.13 0.82 3.13 -5.35 -1.21 -4.29 119.36 109.68 1n3k n ILE 120 Ca -0.05 -1.09 0.13 0.00 -0.27 0.00 0.00 62.75 61.46 1n3k n ILE 120 Cb 0.19 -0.43 0.53 0.00 -1.74 0.00 0.00 39.64 38.19 1n3k n ILE 120 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1n3k n ILE 121 N 0.13 0.31 1.15 7.28 0.13 -0.91 -3.20 119.36 124.24 1n3k n ILE 121 Ca 0.26 -0.01 0.14 0.00 -1.10 0.00 0.00 62.75 62.04 1n3k n ILE 121 Cb 1.04 -0.62 0.66 0.00 -0.84 0.00 0.00 39.64 39.88 1n3k n ILE 121 CO 0.00 0.00 0.00 2.29 2.80 0.00 0.00 176.55 181.64 1n3k n LYS 122 N -1.69 0.17 0.00 9.51 2.85 -1.26 -3.08 118.16 124.66 1n3k n LYS 122 Ca 0.06 0.01 0.13 0.00 -1.05 0.00 0.00 58.31 57.45 1n3k n LYS 122 Cb 0.33 -1.50 0.37 0.00 -0.65 0.00 0.00 35.03 33.58 1n3k n LYS 122 CO 0.00 0.00 0.00 1.28 -0.05 0.00 0.00 177.40 178.63 1n3k n LEU 123 N -1.41 0.35 -4.76 -5.58 4.32 -1.19 -4.89 117.00 103.83 1n3k n LEU 123 Ca 0.10 0.18 -0.39 0.00 -0.02 0.00 0.00 56.01 55.87 1n3k n LEU 123 Cb 0.29 -0.33 -0.05 0.00 -1.62 0.00 0.00 43.42 41.72 1n3k n LEU 123 CO 0.25 0.07 0.74 0.00 -1.22 0.00 0.00 177.39 177.23 1n3k s ALA 124 N -3.01 3.33 -0.87 -1.18 0.00 -1.18 -4.89 121.76 113.96 1n3k s ALA 124 Ca 0.12 0.78 -0.30 0.00 0.00 0.00 0.00 51.96 52.55 1n3k s ALA 124 Cb 0.18 -3.28 -0.18 0.00 0.00 0.00 0.00 23.12 19.83 1n3k s ALA 124 CO 0.64 -0.06 2.63 -2.30 0.00 0.00 0.00 175.76 176.67 1n3k n PRO 125 N 1.02 0.25 -3.27 0.00 -0.02 -1.26 -4.90 135.00 126.81 1n3k n PRO 125 Ca -0.00 -0.00 -0.39 0.00 -2.02 0.00 0.00 63.50 61.09 1n3k n PRO 125 Cb 0.46 -1.97 -0.07 0.00 -0.02 0.00 0.00 33.50 31.91 1n3k n PRO 125 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1n3k s PRO 126 N 8.79 4.16 0.60 0.52 0.04 -1.26 -4.96 135.00 142.90 1n3k s PRO 126 Ca 1.27 0.35 0.35 0.00 0.04 0.00 0.00 61.00 63.00 1n3k s PRO 126 Cb -1.00 -3.58 1.96 0.00 0.04 0.00 0.00 34.50 31.91 1n3k s PRO 126 CO 0.44 -0.17 2.26 -1.00 0.04 0.00 0.00 177.00 178.56 1n3k h PRO 127 N 7.58 0.00 -5.71 0.56 0.13 -2.04 -3.40 132.00 129.11 1n3k h PRO 127 Ca -0.33 0.00 -0.60 0.00 -0.87 0.00 0.00 66.00 64.20 1n3k h PRO 127 Cb 1.15 0.00 -0.09 0.00 0.13 0.00 0.00 31.00 32.19 1n3k h PRO 127 CO 0.73 0.02 0.29 -1.59 -0.23 0.00 0.00 178.00 177.22 1n3k s LYS 128 N -4.35 4.19 0.23 0.86 -2.85 -1.26 -5.04 119.74 111.53 1n3k s LYS 128 Ca -0.04 0.78 -0.30 0.00 -1.00 0.00 0.00 55.97 55.40 1n3k s LYS 128 Cb 0.14 -3.62 -0.09 0.00 -2.06 0.00 0.00 37.83 32.20 1n3k s LYS 128 CO 0.51 -0.39 1.03 0.15 0.10 0.00 0.00 175.35 176.74 1n3k s LYS 129 N 2.42 4.72 0.00 1.78 -0.14 -1.26 -5.20 119.74 122.06 1n3k s LYS 129 Ca 0.32 1.64 0.31 0.00 -1.36 0.00 0.00 55.97 56.88 1n3k s LYS 129 Cb -0.16 -3.25 1.62 0.00 -1.68 0.00 0.00 37.83 34.36 1n3k s LYS 129 CO 0.09 0.30 2.07 0.00 -0.76 0.00 0.00 175.35 177.05