#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 0.52 -0.62 3.04 0.00 -2.00 -2.12 119.26 118.09 1n3k h ALA 2 Ca 0.00 -0.44 -0.03 0.00 0.00 0.00 0.00 54.91 54.44 1n3k h ALA 2 Cb 0.00 -0.11 -0.03 0.00 0.00 0.00 0.00 17.79 17.65 1n3k h ALA 2 CO 0.00 0.60 0.26 0.93 0.00 0.00 0.00 179.25 181.03 1n3k h GLU 3 N 0.66 0.90 -0.75 0.00 4.39 -1.98 -1.49 114.58 116.31 1n3k h GLU 3 Ca 0.06 -0.14 -0.01 0.00 0.34 0.00 0.00 59.36 59.61 1n3k h GLU 3 Cb 0.94 -0.16 -0.04 0.00 -0.10 0.00 0.00 28.75 29.39 1n3k h GLU 3 CO 0.09 0.73 0.42 -0.92 -1.16 0.00 0.00 179.01 178.16 1n3k h TYR 4 N 0.89 1.03 -0.53 4.33 3.20 -1.80 0.94 116.97 125.02 1n3k h TYR 4 Ca 0.21 -0.02 0.01 0.00 3.14 0.00 0.00 58.73 62.07 1n3k h TYR 4 Cb 0.16 -0.33 -0.03 0.00 1.54 0.00 0.00 36.73 38.07 1n3k h TYR 4 CO 0.01 0.72 0.35 0.78 -1.64 0.00 0.00 178.16 178.38 1n3k h GLY 5 N 1.04 0.75 1.34 1.82 0.00 -0.62 -1.30 103.07 106.10 1n3k h GLY 5 Ca 0.27 -0.27 -0.13 0.00 0.00 0.00 0.00 47.33 47.20 1n3k h GLY 5 CO -0.04 0.26 -0.29 -0.84 0.00 0.00 0.00 176.54 175.62 1n3k h THR 6 N 0.71 1.28 0.20 4.70 2.02 -0.78 -1.31 112.91 119.73 1n3k h THR 6 Ca 0.20 -1.43 0.01 0.00 0.77 0.00 0.00 66.41 65.96 1n3k h THR 6 Cb -0.07 1.33 -0.04 0.00 -1.74 0.00 0.00 68.15 67.63 1n3k h THR 6 CO -0.05 0.47 -0.41 0.25 0.37 0.00 0.00 175.52 176.15 1n3k h LEU 7 N 0.63 -1.19 -1.12 2.58 5.85 0.16 1.32 115.31 123.54 1n3k h LEU 7 Ca 0.07 0.12 0.03 0.00 0.84 0.00 0.00 57.88 58.95 1n3k h LEU 7 Cb 0.82 0.43 -0.05 0.00 0.37 0.00 0.00 40.66 42.23 1n3k h LEU 7 CO 0.07 -0.50 0.60 -0.07 -0.34 0.00 0.00 178.44 178.19 1n3k h LEU 8 N -0.70 0.99 -0.78 2.25 4.07 -1.23 -0.72 115.31 119.20 1n3k h LEU 8 Ca 0.01 -0.01 -0.07 0.00 0.08 0.00 0.00 57.88 57.89 1n3k h LEU 8 Cb 0.69 -0.23 -0.03 0.00 1.08 0.00 0.00 40.66 42.17 1n3k h LEU 8 CO -0.19 0.68 0.15 -0.61 -1.08 0.00 0.00 178.44 177.39 1n3k h GLN 9 N 1.15 1.07 0.08 1.13 4.15 -0.10 0.25 115.11 122.85 1n3k h GLN 9 Ca 0.36 -0.26 -0.00 0.00 0.77 0.00 0.00 58.65 59.52 1n3k h GLN 9 Cb -0.00 -0.14 0.00 0.00 0.21 0.00 0.00 27.48 27.54 1n3k h GLN 9 CO -0.10 0.96 -0.04 -0.44 -1.93 0.00 0.00 178.83 177.27 1n3k h ASP 10 N 1.02 -0.09 0.01 -0.69 3.32 0.31 0.90 116.42 121.19 1n3k h ASP 10 Ca 0.21 -0.10 -0.08 0.00 0.02 0.00 0.00 57.03 57.08 1n3k h ASP 10 Cb 0.37 0.02 -0.01 0.00 0.22 0.00 0.00 39.33 39.93 1n3k h ASP 10 CO 0.00 0.04 -0.22 0.17 -1.72 0.00 0.00 179.24 177.51 1n3k h LEU 11 N -0.22 0.36 -1.23 1.55 8.10 -1.18 -0.56 115.31 122.13 1n3k h LEU 11 Ca -0.01 -0.11 -0.02 0.00 0.11 0.00 0.00 57.88 57.85 1n3k h LEU 11 Cb 0.18 -0.10 -0.03 0.00 -0.44 0.00 0.00 40.66 40.28 1n3k h LEU 11 CO 0.02 0.60 0.32 0.74 -4.11 0.00 0.00 178.44 176.00 1n3k h THR 12 N 0.33 1.19 -0.12 0.15 2.02 0.10 1.16 112.91 117.74 1n3k h THR 12 Ca 0.05 -0.50 -0.04 0.00 0.77 0.00 0.00 66.41 66.69 1n3k h THR 12 Cb 0.58 0.38 -0.01 0.00 -1.74 0.00 0.00 68.15 67.36 1n3k h THR 12 CO 0.04 0.22 -0.11 0.78 0.37 0.00 0.00 175.52 176.81 1n3k h ASN 13 N 0.85 0.17 0.01 4.18 2.35 0.24 -0.63 115.58 122.76 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 0.05 -0.04 0.00 0.00 0.05 0.00 0.00 38.32 38.37 1n3k h ASN 13 CO -0.03 0.31 -0.11 0.59 -1.65 0.00 0.00 177.43 176.54 1n3k n ASN 14 N -4.31 2.09 -4.60 5.81 5.03 0.38 -4.87 115.26 114.78 1n3k n ASN 14 Ca -0.01 -1.61 -0.41 0.00 0.87 0.00 0.00 54.58 53.41 1n3k n ASN 14 Cb 0.24 0.09 -0.06 0.00 -1.02 0.00 0.00 39.78 39.04 1n3k n ASN 14 CO 0.00 0.00 0.00 -0.51 -1.83 0.00 0.00 177.26 174.92 1n3k s ILE 15 N -2.14 4.87 0.40 2.41 -1.16 0.37 -4.99 121.20 120.96 1n3k s ILE 15 Ca 0.29 0.92 -0.04 0.00 -0.51 0.00 0.00 60.65 61.31 1n3k s ILE 15 Cb 0.20 -4.07 -0.04 0.00 0.61 0.00 0.00 42.46 39.16 1n3k s ILE 15 CO 0.38 -0.22 0.68 0.42 -2.81 0.00 0.00 174.94 173.40 1n3k s THR 16 N 2.76 4.97 0.35 4.00 -4.23 -1.26 -4.76 115.64 117.47 1n3k s THR 16 Ca 0.28 0.05 0.03 0.00 -1.18 0.00 0.00 61.69 60.86 1n3k s THR 16 Cb -0.14 -3.83 0.27 0.00 1.34 0.00 0.00 72.50 70.14 1n3k s THR 16 CO 0.13 -0.65 2.00 0.25 -0.54 0.00 0.00 174.62 175.81 1n3k h LEU 17 N 0.73 0.73 -0.09 4.79 5.85 -1.97 0.42 115.31 125.77 1n3k h LEU 17 Ca -0.48 -0.02 -0.03 0.00 0.84 0.00 0.00 57.88 58.20 1n3k h LEU 17 Cb 1.20 -0.18 -0.00 0.00 0.37 0.00 0.00 40.66 42.05 1n3k h LEU 17 CO 0.63 0.52 -0.06 -0.33 -0.34 0.00 0.00 178.44 178.86 1n3k h GLU 18 N 0.86 0.20 -0.96 1.25 5.08 -1.96 -2.67 114.58 116.38 1n3k h GLU 18 Ca 0.25 -0.09 -0.00 0.00 -1.00 0.00 0.00 59.36 58.51 1n3k h GLU 18 Cb -0.05 -0.00 -0.05 0.00 0.50 0.00 0.00 28.75 29.15 1n3k h GLU 18 CO -0.06 0.59 0.59 -0.44 -1.00 0.00 0.00 179.01 178.69 1n3k h ASP 19 N -0.19 1.14 -0.58 1.42 3.32 -1.76 -2.33 116.42 117.45 1n3k h ASP 19 Ca 0.02 -0.06 0.03 0.00 0.02 0.00 0.00 57.03 57.04 1n3k h ASP 19 Cb 0.54 -0.29 -0.04 0.00 0.22 0.00 0.00 39.33 39.76 1n3k h ASP 19 CO 0.02 0.86 0.34 0.25 -1.72 0.00 0.00 179.24 178.99 1n3k h LEU 20 N 1.32 0.53 -2.15 1.55 5.85 -0.13 0.32 115.31 122.60 1n3k h LEU 20 Ca 0.35 0.01 0.01 0.00 0.84 0.00 0.00 57.88 59.09 1n3k h LEU 20 Cb -0.08 -0.10 -0.00 0.00 0.37 0.00 0.00 40.66 40.85 1n3k h LEU 20 CO -0.07 0.37 0.02 -0.33 -0.34 0.00 0.00 178.44 178.09 1n3k h GLU 21 N 0.66 0.00 -0.24 1.25 5.08 -1.07 1.14 114.58 121.40 1n3k h GLU 21 Ca 0.24 0.00 -0.12 0.00 -1.00 0.00 0.00 59.36 58.48 1n3k h GLU 21 Cb 0.07 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.32 1n3k h GLU 21 CO -0.12 0.00 -0.32 0.37 -1.00 0.00 0.00 179.01 177.93 1n3k h GLN 22 N 0.00 0.65 -0.25 2.33 4.15 -0.68 1.04 115.11 122.35 1n3k h GLN 22 Ca 0.01 -0.37 -0.01 0.00 0.77 0.00 0.00 58.65 59.05 1n3k h GLN 22 Cb 0.06 0.03 -0.01 0.00 0.21 0.00 0.00 27.48 27.77 1n3k h GLN 22 CO -0.00 0.98 0.11 -0.07 -1.93 0.00 0.00 178.83 177.93 1n3k h LEU 23 N 0.36 0.34 -1.11 -2.39 3.38 0.35 -0.48 115.31 115.77 1n3k h LEU 23 Ca 0.03 -0.14 0.03 0.00 0.09 0.00 0.00 57.88 57.89 1n3k h LEU 23 Cb 0.90 -0.09 -0.05 0.00 0.09 0.00 0.00 40.66 41.52 1n3k h LEU 23 CO 0.08 0.39 0.61 0.11 0.09 0.00 0.00 178.44 179.71 1n3k h LYS 24 N 0.27 1.14 -0.71 1.13 1.57 0.14 0.86 116.57 120.98 1n3k h LYS 24 Ca 0.09 -0.07 -0.00 0.00 -1.87 0.00 0.00 60.65 58.79 1n3k h LYS 24 Cb 0.14 -0.26 -0.03 0.00 0.08 0.00 0.00 32.23 32.16 1n3k h LYS 24 CO -0.01 0.75 0.42 0.77 -0.57 0.00 0.00 179.45 180.82 1n3k h SER 25 N 1.18 0.85 0.36 0.86 0.02 0.18 0.54 113.55 117.54 1n3k h SER 25 Ca 0.36 -0.06 -0.15 0.00 -0.84 0.00 0.00 61.79 61.10 1n3k h SER 25 Cb -0.02 -0.21 -0.01 0.00 0.14 0.00 0.00 62.40 62.29 1n3k h SER 25 CO -0.10 0.66 -0.61 0.00 -1.14 0.00 0.00 176.83 175.65 1n3k h ALA 26 N 1.22 0.85 -0.00 3.77 0.00 0.02 -2.74 119.26 122.38 1n3k h ALA 26 Ca 0.25 -0.54 0.00 0.00 0.00 0.00 0.00 54.91 54.62 1n3k h ALA 26 Cb -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.68 1n3k h ALA 26 CO -0.05 0.73 -0.02 0.00 0.00 0.00 0.00 179.25 179.92 1n3k h LYS 28 N 0.32 0.24 -0.00 0.00 1.79 0.33 1.77 116.57 121.01 1n3k h LYS 28 Ca 0.00 -0.01 -0.23 0.00 -2.18 0.00 0.00 60.65 58.23 1n3k h LYS 28 Cb 0.16 -0.05 0.00 0.00 -1.58 0.00 0.00 32.23 30.76 1n3k h LYS 28 CO 0.00 0.16 -0.94 0.93 -1.08 0.00 0.00 179.45 178.52 1n3k h GLU 29 N 0.24 0.43 0.04 3.15 5.08 -1.81 -3.38 114.58 118.33 1n3k h GLU 29 Ca 0.39 -0.46 -0.38 0.00 -1.00 0.00 0.00 59.36 57.92 1n3k h GLU 29 Cb 1.17 0.13 -0.05 0.00 0.50 0.00 0.00 28.75 30.50 1n3k h GLU 29 CO -0.09 1.12 -2.21 -0.25 -1.00 0.00 0.00 179.01 176.57 1n3k n ASP 30 N -3.75 2.02 -4.62 1.42 8.00 0.46 -4.96 116.55 115.11 1n3k n ASP 30 Ca -0.07 0.10 -0.34 0.00 0.71 0.00 0.00 54.79 55.19 1n3k n ASP 30 Cb 0.83 -0.67 -0.10 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 -2.52 4.29 0.44 0.53 -1.16 0.57 -5.09 121.20 118.26 1n3k s ILE 31 Ca -0.31 -0.24 -0.25 0.00 -0.51 0.00 0.00 60.65 59.35 1n3k s ILE 31 Cb 0.09 -2.85 -0.08 0.00 0.61 0.00 0.00 42.46 40.23 1n3k s ILE 31 CO 0.64 0.54 1.31 -2.16 -2.81 0.00 0.00 174.94 172.47 1n3k s PRO 32 N -0.27 3.76 0.41 3.50 0.04 -1.26 -4.20 135.00 136.97 1n3k s PRO 32 Ca 0.06 2.16 0.12 0.00 0.04 0.00 0.00 61.00 63.38 1n3k s PRO 32 Cb -0.12 -2.62 0.85 0.00 0.04 0.00 0.00 34.50 32.65 1n3k s PRO 32 CO 0.02 -0.66 1.93 1.03 0.04 0.00 0.00 177.00 179.36 1n3k h SER 33 N 2.35 0.12 -0.06 6.66 0.87 -1.93 -1.50 113.55 120.05 1n3k h SER 33 Ca -0.50 -0.03 0.02 0.00 -1.23 0.00 0.00 61.79 60.05 1n3k h SER 33 Cb 1.26 -0.03 -0.00 0.00 -0.44 0.00 0.00 62.40 63.18 1n3k h SER 33 CO 0.61 0.31 0.05 -0.08 -0.53 0.00 0.00 176.83 177.19 1n3k h GLU 34 N 0.12 0.00 0.00 2.24 4.57 -2.02 -1.35 114.58 118.14 1n3k h GLU 34 Ca 0.02 0.00 -0.16 0.00 -1.18 0.00 0.00 59.36 58.04 1n3k h GLU 34 Cb 0.39 0.00 -0.03 0.00 -0.16 0.00 0.00 28.75 28.95 1n3k h GLU 34 CO 0.03 0.00 -1.80 1.63 -1.18 0.00 0.00 179.01 177.69 1n3k n LYS 35 N -4.35 0.65 -0.01 1.92 4.76 -0.81 -4.16 118.16 116.16 1n3k n LYS 35 Ca -0.02 0.04 0.09 0.00 -2.87 0.00 0.00 58.31 55.55 1n3k n LYS 35 Cb 0.15 -1.65 0.49 0.00 -1.84 0.00 0.00 35.03 32.18 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 0.36 -0.59 4.39 0.87 -0.26 -1.59 113.55 116.74 1n3k h SER 36 Ca -0.20 -0.00 -0.02 0.00 -1.23 0.00 0.00 61.79 60.33 1n3k h SER 36 Cb 1.55 -0.08 -0.03 0.00 -0.44 0.00 0.00 62.40 63.40 1n3k h SER 36 CO 0.03 0.24 0.30 -0.33 -0.53 0.00 0.00 176.83 176.53 1n3k h GLU 37 N 0.41 0.86 -0.01 2.24 5.08 -1.66 -1.81 114.58 119.70 1n3k h GLU 37 Ca 0.20 -0.11 0.00 0.00 -1.00 0.00 0.00 59.36 58.45 1n3k h GLU 37 Cb 0.26 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 29.34 1n3k h GLU 37 CO -0.05 0.67 -0.02 -0.85 -1.00 0.00 0.00 179.01 177.76 1n3k n GLU 38 N -4.36 1.45 -2.62 2.33 0.28 -0.62 -4.55 120.64 112.54 1n3k n GLU 38 Ca 0.06 -0.72 -0.43 0.00 -0.16 0.00 0.00 57.16 55.91 1n3k n GLU 38 Cb 0.13 -1.49 0.00 0.00 1.43 0.00 0.00 31.44 31.51 1n3k n GLU 38 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 177.13 176.08 1n3k n ILE 39 N -0.15 4.20 1.01 3.84 5.41 -0.68 -4.64 119.36 128.36 1n3k n ILE 39 Ca 0.19 -4.44 0.12 0.00 1.00 0.00 0.00 62.75 59.63 1n3k n ILE 39 Cb 0.30 -2.43 0.30 0.00 -0.71 0.00 0.00 39.64 37.10 1n3k n ILE 39 CO 0.00 0.00 0.00 1.07 0.00 0.00 0.00 176.55 177.62 1n3k n THR 40 N 4.40 0.17 -3.63 1.39 5.66 -1.26 -4.84 114.28 116.17 1n3k n THR 40 Ca 0.40 -0.46 -0.14 0.00 -3.05 0.00 0.00 64.05 60.80 1n3k n THR 40 Cb 0.41 0.87 -0.06 0.00 -1.55 0.00 0.00 70.33 69.99 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 -1.83 0.04 0.47 1.09 -1.32 -1.26 -4.69 115.64 108.13 1n3k s THR 41 Ca 0.34 -0.31 0.12 0.00 -1.21 0.00 0.00 61.69 60.63 1n3k s THR 41 Cb 0.20 -0.91 0.25 0.00 -1.51 0.00 0.00 72.50 70.53 1n3k s THR 41 CO 0.30 -0.17 2.09 1.23 -2.21 0.00 0.00 174.62 175.86 1n3k h GLY 42 N 3.08 0.21 0.98 6.08 0.00 -1.86 0.17 103.07 111.73 1n3k h GLY 42 Ca -0.30 -0.09 -0.06 0.00 0.00 0.00 0.00 47.33 46.88 1n3k h GLY 42 CO 0.41 0.08 0.06 1.76 0.00 0.00 0.00 176.54 178.86 1n3k h SER 43 N 0.20 0.78 -0.31 0.19 0.02 -1.91 0.69 113.55 113.21 1n3k h SER 43 Ca 0.05 -0.27 -0.04 0.00 -0.84 0.00 0.00 61.79 60.69 1n3k h SER 43 Cb 0.04 -0.21 -0.02 0.00 0.14 0.00 0.00 62.40 62.35 1n3k h SER 43 CO -0.01 0.86 0.08 0.00 -1.14 0.00 0.00 176.83 176.62 1n3k h ALA 44 N 0.95 1.41 0.05 3.77 0.00 -1.15 0.67 119.26 124.96 1n3k h ALA 44 Ca 0.14 -0.17 -0.00 0.00 0.00 0.00 0.00 54.91 54.88 1n3k h ALA 44 Cb 0.42 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.05 1n3k h ALA 44 CO 0.01 0.43 -0.03 2.35 0.00 0.00 0.00 179.25 182.02 1n3k h TRP 45 N 0.57 -0.07 -0.99 0.00 7.01 -0.46 -2.00 115.95 120.02 1n3k h TRP 45 Ca 0.13 -0.00 0.10 0.00 2.11 0.00 0.00 58.89 61.23 1n3k h TRP 45 Cb 0.25 0.02 -0.08 0.00 -2.10 0.00 0.00 29.16 27.25 1n3k h TRP 45 CO 0.01 0.47 0.63 0.74 -2.79 0.00 0.00 178.44 177.50 1n3k h PHE 46 N -0.94 1.13 -0.55 2.65 0.04 0.49 1.16 116.94 120.91 1n3k h PHE 46 Ca -0.01 0.03 -0.05 0.00 2.80 0.00 0.00 57.97 60.75 1n3k h PHE 46 Cb 0.57 -0.36 -0.02 0.00 2.20 0.00 0.00 35.95 38.33 1n3k h PHE 46 CO 0.14 0.50 0.17 0.77 -0.60 0.00 0.00 178.31 179.28 1n3k h SER 47 N 1.03 0.81 -0.16 2.17 0.02 0.30 1.55 113.55 119.26 1n3k h SER 47 Ca 0.47 -0.21 -0.02 0.00 -0.84 0.00 0.00 61.79 61.18 1n3k h SER 47 Cb 0.39 -0.21 -0.01 0.00 0.14 0.00 0.00 62.40 62.71 1n3k h SER 47 CO -0.22 0.80 0.02 0.15 -1.14 0.00 0.00 176.83 176.44 1n3k h PHE 48 N 0.77 0.29 -0.53 3.45 3.57 -0.32 0.40 116.94 124.56 1n3k h PHE 48 Ca 0.18 -0.04 0.06 0.00 3.53 0.00 0.00 57.97 61.70 1n3k h PHE 48 Cb 0.29 -0.08 -0.05 0.00 2.79 0.00 0.00 35.95 38.90 1n3k h PHE 48 CO 0.02 0.46 0.23 -0.07 -2.23 0.00 0.00 178.31 176.71 1n3k h LEU 49 N 0.05 0.28 -0.41 0.59 4.07 0.17 0.86 115.31 120.92 1n3k h LEU 49 Ca 0.05 0.05 -0.04 0.00 0.08 0.00 0.00 57.88 58.02 1n3k h LEU 49 Cb 0.33 0.01 -0.02 0.00 1.08 0.00 0.00 40.66 42.05 1n3k h LEU 49 CO 0.00 0.19 0.12 -0.33 -1.08 0.00 0.00 178.44 177.34 1n3k h GLU 50 N 0.44 0.65 -0.04 1.13 5.08 0.25 -1.87 114.58 120.22 1n3k h GLU 50 Ca 0.25 -0.14 0.01 0.00 -1.00 0.00 0.00 59.36 58.47 1n3k h GLU 50 Cb 0.23 -0.09 -0.00 0.00 0.50 0.00 0.00 28.75 29.39 1n3k h GLU 50 CO -0.22 0.65 0.03 0.77 -1.00 0.00 0.00 179.01 179.24 1n3k h SER 51 N 0.52 0.00 -4.84 1.42 0.02 0.64 -3.43 113.55 107.88 1n3k h SER 51 Ca 0.13 0.00 -0.28 0.00 -0.84 0.00 0.00 61.79 60.80 1n3k h SER 51 Cb 0.28 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.80 1n3k h SER 51 CO -0.00 0.00 -0.11 1.41 -1.14 0.00 0.00 176.83 176.99 1n3k n HIS 52 N -4.13 -1.45 -0.18 3.45 8.25 0.22 -5.01 115.22 116.36 1n3k n HIS 52 Ca -0.02 -1.15 -0.11 0.00 -0.26 0.00 0.00 57.72 56.18 1n3k n HIS 52 Cb 0.13 -0.24 0.11 0.00 1.12 0.00 0.00 29.99 31.11 1n3k n HIS 52 CO 0.00 0.00 0.00 0.27 0.64 0.00 0.00 176.34 177.25 1n3k n ASN 53 N -2.11 3.42 0.01 0.41 6.94 -1.25 -4.09 115.26 118.59 1n3k n ASN 53 Ca 0.01 -2.83 0.11 0.00 -0.02 0.00 0.00 54.58 51.85 1n3k n ASN 53 Cb 0.31 -0.67 -0.06 0.00 -2.36 0.00 0.00 39.78 37.00 1n3k n ASN 53 CO 0.00 0.00 0.00 0.29 -1.03 0.00 0.00 177.26 176.52 1n3k n LYS 54 N -0.32 0.31 -3.17 -3.83 4.76 -1.14 -4.88 118.16 109.90 1n3k n LYS 54 Ca 0.31 -0.05 0.03 0.00 -2.87 0.00 0.00 58.31 55.73 1n3k n LYS 54 Cb 1.10 -1.56 -0.01 0.00 -1.84 0.00 0.00 35.03 32.72 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 -3.85 -1.40 0.00 -0.35 0.20 -1.05 -4.68 118.68 107.55 1n3k s LEU 55 Ca 0.02 0.61 -0.03 0.00 0.69 0.00 0.00 54.13 55.42 1n3k s LEU 55 Cb 0.15 2.04 0.05 0.00 -0.43 0.00 0.00 46.19 48.00 1n3k s LEU 55 CO 0.84 -0.28 0.33 0.47 -0.29 0.00 0.00 176.35 177.43 1n3k n ASP 56 N 5.42 0.15 0.25 3.68 8.00 -1.18 -3.96 116.55 128.90 1n3k n ASP 56 Ca 0.01 -1.20 0.14 0.00 0.71 0.00 0.00 54.79 54.45 1n3k n ASP 56 Cb 0.52 -0.24 0.47 0.00 -0.02 0.00 0.00 41.12 41.84 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 -1.99 -3.30 116.57 115.13 1n3k h LYS 57 Ca -0.11 0.00 0.00 0.00 0.09 0.00 0.00 60.65 60.63 1n3k h LYS 57 Cb 0.33 0.00 0.00 0.00 0.10 0.00 0.00 32.23 32.66 1n3k h LYS 57 CO 0.09 0.06 -0.13 -3.47 -2.09 0.00 0.00 179.45 173.91 1n3k n ASP 58 N -3.15 0.64 -4.45 7.07 2.03 -1.26 -4.77 116.55 112.66 1n3k n ASP 58 Ca 0.02 -0.33 -0.43 0.00 0.52 0.00 0.00 54.79 54.56 1n3k n ASP 58 Cb 0.41 0.78 -0.05 0.00 -0.72 0.00 0.00 41.12 41.55 1n3k n ASP 58 CO 0.00 0.00 0.00 0.20 -1.92 0.00 0.00 177.20 175.48 1n3k s ASN 59 N -0.91 6.23 0.00 1.67 0.01 -1.24 -4.79 114.94 115.91 1n3k s ASN 59 Ca 0.00 -0.87 0.00 0.00 -0.71 0.00 0.00 52.86 51.28 1n3k s ASN 59 Cb 0.00 -2.36 0.00 0.00 0.41 0.00 0.00 41.25 39.30 1n3k s ASN 59 CO 0.00 -1.14 0.86 0.00 -1.51 0.00 0.00 177.10 175.31 1n3k n LEU 60 N 6.88 1.64 -0.28 0.60 -0.00 -1.26 -3.10 117.00 121.47 1n3k n LEU 60 Ca -0.04 -1.64 0.01 0.00 -0.00 0.00 0.00 56.01 54.34 1n3k n LEU 60 Cb 0.45 0.00 0.14 0.00 -0.00 0.00 0.00 43.42 44.02 1n3k n LEU 60 CO 0.59 0.41 1.14 0.77 -0.00 0.00 0.00 177.39 180.31 1n3k h SER 61 N 0.00 0.70 -0.28 1.45 4.64 -1.92 0.86 113.55 119.00 1n3k h SER 61 Ca 0.00 0.03 -0.13 0.00 -0.47 0.00 0.00 61.79 61.22 1n3k h SER 61 Cb 0.45 -0.11 -0.00 0.00 -0.31 0.00 0.00 62.40 62.43 1n3k h SER 61 CO 0.00 0.43 -0.35 0.22 -0.87 0.00 0.00 176.83 176.25 1n3k h TYR 62 N 0.82 0.90 -0.09 4.77 3.20 -1.86 -2.46 116.97 122.25 1n3k h TYR 62 Ca 0.37 -0.29 -0.05 0.00 3.14 0.00 0.00 58.73 61.90 1n3k h TYR 62 Cb 0.26 -0.18 -0.00 0.00 1.54 0.00 0.00 36.73 38.35 1n3k h TYR 62 CO -0.06 1.06 -0.15 -0.84 -1.64 0.00 0.00 178.16 176.53 1n3k h ILE 63 N 0.48 1.39 -0.72 1.81 3.07 -1.71 -2.35 117.51 119.48 1n3k h ILE 63 Ca 0.04 -1.40 0.21 0.00 1.55 0.00 0.00 64.86 65.25 1n3k h ILE 63 Cb 0.94 2.10 -0.03 0.00 -0.27 0.00 0.00 36.82 39.56 1n3k h ILE 63 CO 0.08 0.40 0.52 -0.08 -1.05 0.00 0.00 178.15 178.02 1n3k h GLU 64 N -0.19 0.00 -0.21 0.16 4.81 0.68 0.58 114.58 120.41 1n3k h GLU 64 Ca 0.01 0.00 -0.10 0.00 -0.13 0.00 0.00 59.36 59.14 1n3k h GLU 64 Cb 0.71 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.09 1n3k h GLU 64 CO 0.03 0.00 -0.26 1.25 -0.73 0.00 0.00 179.01 179.30 1n3k h HIS 65 N 0.00 0.68 -0.15 0.92 2.76 -1.11 -0.55 115.15 117.70 1n3k h HIS 65 Ca 0.34 -0.22 0.02 0.00 -2.20 0.00 0.00 60.37 58.32 1n3k h HIS 65 Cb 1.37 -0.14 -0.02 0.00 1.55 0.00 0.00 27.41 30.18 1n3k h HIS 65 CO 0.00 0.92 0.02 0.82 -1.30 0.00 0.00 177.93 178.40 1n3k h ILE 66 N 0.24 0.93 -0.01 6.26 1.08 0.57 0.90 117.51 127.47 1n3k h ILE 66 Ca 0.03 -0.03 -0.03 0.00 -0.39 0.00 0.00 64.86 64.44 1n3k h ILE 66 Cb 0.83 0.84 -0.00 0.00 -3.07 0.00 0.00 36.82 35.41 1n3k h ILE 66 CO 0.06 0.02 -0.13 -0.26 -0.69 0.00 0.00 178.15 177.15 1n3k h PHE 67 N 0.09 0.02 0.01 1.37 0.04 -0.88 0.12 116.94 117.70 1n3k h PHE 67 Ca 0.07 -0.00 -0.00 0.00 2.80 0.00 0.00 57.97 60.84 1n3k h PHE 67 Cb 0.06 -0.01 0.00 0.00 2.20 0.00 0.00 35.95 38.21 1n3k h PHE 67 CO -0.13 0.15 -0.01 1.49 -0.60 0.00 0.00 178.31 179.21 1n3k h GLU 68 N 0.02 -0.02 -0.08 1.51 4.81 0.61 -3.30 114.58 118.13 1n3k h GLU 68 Ca 0.00 0.00 -0.05 0.00 -0.13 0.00 0.00 59.36 59.19 1n3k h GLU 68 Cb 0.24 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.62 1n3k h GLU 68 CO 0.02 0.77 -0.18 -0.84 -0.73 0.00 0.00 179.01 178.05 1n3k h ILE 69 N -0.88 1.17 -4.01 2.32 3.07 0.89 -3.42 117.51 116.65 1n3k h ILE 69 Ca -0.00 -0.78 -0.45 0.00 1.55 0.00 0.00 64.86 65.18 1n3k h ILE 69 Cb 0.79 1.31 -0.02 0.00 -0.27 0.00 0.00 36.82 38.63 1n3k h ILE 69 CO 0.00 0.23 0.30 -0.94 -1.05 0.00 0.00 178.15 176.69 1n3k s SER 70 N -6.93 6.90 -1.45 2.16 1.04 0.39 -4.95 113.70 110.86 1n3k s SER 70 Ca -0.05 1.62 -0.08 0.00 0.48 0.00 0.00 55.95 57.92 1n3k s SER 70 Cb 0.15 -2.51 -0.02 0.00 0.10 0.00 0.00 66.02 63.74 1n3k s SER 70 CO 0.72 -0.34 2.79 0.54 0.98 0.00 0.00 173.24 177.93 1n3k n ARG 71 N -0.62 3.93 -3.17 4.02 5.12 -1.26 -4.57 116.66 120.11 1n3k n ARG 71 Ca 0.06 -2.59 -0.22 0.00 -1.93 0.00 0.00 57.85 53.17 1n3k n ARG 71 Cb 0.54 -2.70 -0.06 0.00 -1.16 0.00 0.00 32.46 29.07 1n3k n ARG 71 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 1n3k n ARG 72 N 2.86 0.63 0.16 5.56 5.12 -1.26 -4.97 116.66 124.77 1n3k n ARG 72 Ca 0.72 -3.03 0.12 0.00 -1.93 0.00 0.00 57.85 53.72 1n3k n ARG 72 Cb 0.26 -1.31 0.57 0.00 -1.16 0.00 0.00 32.46 30.82 1n3k n ARG 72 CO 0.00 0.00 0.00 -0.35 -1.93 0.00 0.00 177.63 175.35 1n3k n PRO 73 N 1.69 0.17 -0.15 5.56 -0.04 -1.26 -2.66 135.00 138.30 1n3k n PRO 73 Ca 0.21 0.57 -0.10 0.00 -0.04 0.00 0.00 63.50 64.14 1n3k n PRO 73 Cb 0.53 -1.94 -0.01 0.00 -0.04 0.00 0.00 33.50 32.04 1n3k n PRO 73 CO 0.00 0.00 0.00 -0.44 -0.04 0.00 0.00 175.50 175.02 1n3k h ASP 74 N 0.00 0.76 -0.09 3.54 3.32 -1.93 0.24 116.42 122.26 1n3k h ASP 74 Ca 0.00 -0.31 -0.06 0.00 0.02 0.00 0.00 57.03 56.68 1n3k h ASP 74 Cb 0.13 -0.21 0.00 0.00 0.22 0.00 0.00 39.33 39.48 1n3k h ASP 74 CO 0.00 0.89 -0.19 -0.07 -1.72 0.00 0.00 179.24 178.15 1n3k h LEU 75 N 0.62 0.32 -0.81 1.55 4.07 -1.88 -3.02 115.31 116.15 1n3k h LEU 75 Ca 0.12 -0.57 0.09 0.00 0.08 0.00 0.00 57.88 57.61 1n3k h LEU 75 Cb 0.50 -0.09 -0.07 0.00 1.08 0.00 0.00 40.66 42.08 1n3k h LEU 75 CO 0.02 0.82 0.46 0.25 -1.08 0.00 0.00 178.44 178.92 1n3k h LEU 76 N -0.18 0.67 -0.73 1.67 5.85 -1.50 -1.38 115.31 119.72 1n3k h LEU 76 Ca 0.00 0.04 0.08 0.00 0.84 0.00 0.00 57.88 58.84 1n3k h LEU 76 Cb 0.77 -0.08 -0.06 0.00 0.37 0.00 0.00 40.66 41.66 1n3k h LEU 76 CO 0.04 0.39 0.40 0.74 -0.34 0.00 0.00 178.44 179.67 1n3k h THR 77 N 0.79 0.93 -0.68 1.05 2.02 -0.49 1.12 112.91 117.64 1n3k h THR 77 Ca 0.39 -0.24 -0.06 0.00 0.77 0.00 0.00 66.41 67.26 1n3k h THR 77 Cb 0.33 0.16 -0.03 0.00 -1.74 0.00 0.00 68.15 66.88 1n3k h THR 77 CO -0.24 0.13 0.18 0.24 0.37 0.00 0.00 175.52 176.20 1n3k h MET 78 N 0.70 1.09 -0.29 6.66 2.86 -1.15 1.16 114.93 125.96 1n3k h MET 78 Ca 0.34 -0.25 -0.09 0.00 -2.06 0.00 0.00 59.70 57.63 1n3k h MET 78 Cb 0.27 -0.15 -0.01 0.00 0.06 0.00 0.00 31.60 31.78 1n3k h MET 78 CO -0.22 0.96 -0.19 0.28 1.06 0.00 0.00 176.91 178.80 1n3k h VAL 79 N 1.02 1.30 0.19 -2.22 2.07 -0.63 0.21 116.25 118.18 1n3k h VAL 79 Ca 0.22 -1.31 -0.01 0.00 0.82 0.00 0.00 66.70 66.41 1n3k h VAL 79 Cb 0.35 1.52 0.00 0.00 -1.52 0.00 0.00 31.29 31.64 1n3k h VAL 79 CO -0.00 0.42 -0.09 0.58 0.02 0.00 0.00 177.57 178.50 1n3k h VAL 80 N 0.39 0.91 -0.88 2.57 2.07 0.16 0.98 116.25 122.44 1n3k h VAL 80 Ca 0.06 -0.51 -0.02 0.00 0.82 0.00 0.00 66.70 67.05 1n3k h VAL 80 Cb 0.73 1.21 -0.04 0.00 -1.52 0.00 0.00 31.29 31.67 1n3k h VAL 80 CO 0.05 0.12 0.46 0.44 0.02 0.00 0.00 177.57 178.66 1n3k h ASP 81 N -0.50 1.11 -0.58 0.57 3.32 0.14 -2.37 116.42 118.11 1n3k h ASP 81 Ca -0.03 -0.11 -0.05 0.00 0.02 0.00 0.00 57.03 56.87 1n3k h ASP 81 Cb 0.38 -0.28 -0.02 0.00 0.22 0.00 0.00 39.33 39.62 1n3k h ASP 81 CO 0.04 0.91 0.18 0.22 -1.72 0.00 0.00 179.24 178.87 1n3k h TYR 82 N 1.23 0.93 -0.65 4.55 5.03 -0.49 0.19 116.97 127.77 1n3k h TYR 82 Ca 0.31 -0.09 0.14 0.00 2.58 0.00 0.00 58.73 61.66 1n3k h TYR 82 Cb 0.06 -0.27 -0.11 0.00 1.55 0.00 0.00 36.73 37.96 1n3k h TYR 82 CO 0.01 0.78 0.02 -0.09 -1.32 0.00 0.00 178.16 177.56 1n3k h ARG 83 N 0.82 0.13 0.17 1.82 1.12 -0.26 0.31 114.38 118.49 1n3k h ARG 83 Ca 0.19 -0.01 -0.29 0.00 -1.11 0.00 0.00 59.98 58.76 1n3k h ARG 83 Cb 0.29 -0.03 0.03 0.00 -0.01 0.00 0.00 29.97 30.25 1n3k h ARG 83 CO -0.01 0.09 -1.23 1.15 -3.11 0.00 0.00 179.97 176.87 1n3k h THR 84 N 0.14 1.33 -0.30 0.20 2.02 -1.37 -2.52 112.91 112.41 1n3k h THR 84 Ca 0.34 -2.54 -0.02 0.00 0.77 0.00 0.00 66.41 64.97 1n3k h THR 84 Cb 0.57 2.91 -0.01 0.00 -1.74 0.00 0.00 68.15 69.88 1n3k h THR 84 CO -0.54 0.76 0.11 0.08 0.37 0.00 0.00 175.52 176.29 1n3k h ARG 85 N 0.09 0.45 -0.00 6.66 -0.00 0.23 0.82 114.38 122.63 1n3k h ARG 85 Ca -0.20 -0.09 -0.17 0.00 -0.00 0.00 0.00 59.98 59.52 1n3k h ARG 85 Cb 1.93 -0.07 -0.02 0.00 -0.00 0.00 0.00 29.97 31.82 1n3k h ARG 85 CO 0.23 0.48 -0.79 0.28 -0.00 0.00 0.00 179.97 180.17 1n3k h VAL 86 N 0.32 1.52 -0.34 0.08 2.07 -0.56 -2.59 116.25 116.75 1n3k h VAL 86 Ca 0.10 -2.57 -0.10 0.00 0.82 0.00 0.00 66.70 64.95 1n3k h VAL 86 Cb 0.20 2.40 -0.02 0.00 -1.52 0.00 0.00 31.29 32.36 1n3k h VAL 86 CO -0.01 0.74 -0.18 0.25 0.02 0.00 0.00 177.57 178.39 1n3k h LEU 87 N 0.05 0.64 -1.37 2.57 5.85 -1.16 1.00 115.31 122.89 1n3k h LEU 87 Ca -0.02 -0.20 -0.05 0.00 0.84 0.00 0.00 57.88 58.45 1n3k h LEU 87 Cb 1.39 -0.17 -0.01 0.00 0.37 0.00 0.00 40.66 42.24 1n3k h LEU 87 CO 0.11 0.83 -0.23 0.50 -0.34 0.00 0.00 178.44 179.31 1n3k h LYS 88 N 0.57 0.00 0.00 1.25 1.63 0.87 -2.73 116.57 118.16 1n3k h LYS 88 Ca 0.09 0.00 -0.03 0.00 -0.85 0.00 0.00 60.65 59.86 1n3k h LYS 88 Cb 0.63 0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 32.26 1n3k h LYS 88 CO 0.04 0.23 -0.40 0.82 -3.45 0.00 0.00 179.45 176.70 1n3k h ILE 89 N 0.00 0.24 -0.78 2.00 2.04 -0.94 -3.38 117.51 116.69 1n3k h ILE 89 Ca -0.00 -1.24 -0.73 0.00 1.00 0.00 0.00 64.86 63.89 1n3k h ILE 89 Cb 0.63 0.52 -0.09 0.00 -0.74 0.00 0.00 36.82 37.14 1n3k h ILE 89 CO 0.03 0.08 2.73 -1.20 0.00 0.00 0.00 178.15 179.79 1n3k n SER 90 N -4.65 6.61 -4.58 1.72 7.64 0.34 -4.88 113.62 115.82 1n3k n SER 90 Ca -0.08 -2.96 -0.32 0.00 1.01 0.00 0.00 58.87 56.51 1n3k n SER 90 Cb 0.24 -1.49 -0.04 0.00 -1.01 0.00 0.00 64.21 61.91 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 0.73 2.95 0.18 1.43 2.02 -1.03 -4.68 118.70 120.30 1n3k s GLU 91 Ca 0.52 -1.23 -0.24 0.00 0.02 0.00 0.00 54.97 54.04 1n3k s GLU 91 Cb 0.15 -5.30 -0.08 0.00 0.10 0.00 0.00 34.13 29.00 1n3k s GLU 91 CO -0.06 -3.34 0.76 -1.21 0.02 0.00 0.00 175.26 171.44 1n3k s GLU 92 N 5.90 4.48 -0.11 1.61 2.02 -1.26 -4.97 118.70 126.36 1n3k s GLU 92 Ca 0.63 1.08 0.20 0.00 0.02 0.00 0.00 54.97 56.91 1n3k s GLU 92 Cb -0.00 -3.15 -0.29 0.00 0.10 0.00 0.00 34.13 30.78 1n3k s GLU 92 CO 0.08 0.52 0.28 -0.25 0.02 0.00 0.00 175.26 175.91 1n3k n ASP 93 N 1.34 0.05 -1.35 -0.19 8.00 -1.26 -4.27 116.55 118.86 1n3k n ASP 93 Ca -0.05 0.00 0.05 0.00 0.71 0.00 0.00 54.79 55.51 1n3k n ASP 93 Cb 0.49 1.51 0.27 0.00 -0.02 0.00 0.00 41.12 43.37 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 -2.49 3.38 -0.10 -1.24 -0.58 -1.26 -4.29 120.64 114.06 1n3k n GLU 94 Ca -0.18 -2.08 -0.13 0.00 -0.42 0.00 0.00 57.16 54.35 1n3k n GLU 94 Cb 0.85 -1.91 -0.02 0.00 -0.57 0.00 0.00 31.44 29.79 1n3k n GLU 94 CO 0.00 0.00 0.00 1.25 -0.48 0.00 0.00 177.13 177.90 1n3k h LEU 95 N 2.75 0.98 -0.74 -4.62 6.46 -2.00 -2.89 115.31 115.24 1n3k h LEU 95 Ca 0.00 -0.47 -0.06 0.00 -0.12 0.00 0.00 57.88 57.23 1n3k h LEU 95 Cb 1.36 -0.28 -0.01 0.00 -0.73 0.00 0.00 40.66 41.00 1n3k h LEU 95 CO 0.28 1.27 -0.30 -0.78 -0.62 0.00 0.00 178.44 178.28 1n3k h ASP 96 N 0.73 0.00 -3.34 1.25 3.58 -1.90 -3.43 116.42 113.30 1n3k h ASP 96 Ca 0.05 0.00 -0.54 0.00 0.42 0.00 0.00 57.03 56.95 1n3k h ASP 96 Cb 1.03 0.00 -0.02 0.00 1.72 0.00 0.00 39.33 42.06 1n3k h ASP 96 CO 0.10 0.30 0.44 0.42 -2.88 0.00 0.00 179.24 177.63 1n3k s THR 97 N -3.44 4.73 -1.13 2.25 -4.23 -1.09 -4.93 115.64 107.80 1n3k s THR 97 Ca 0.02 1.97 0.10 0.00 -1.18 0.00 0.00 61.69 62.60 1n3k s THR 97 Cb 0.09 -4.26 0.45 0.00 1.34 0.00 0.00 72.50 70.12 1n3k s THR 97 CO 0.67 0.12 1.28 0.29 -0.54 0.00 0.00 174.62 176.44 1n3k n LYS 98 N 4.17 2.82 -2.20 3.99 4.76 -1.26 -4.92 118.16 125.51 1n3k n LYS 98 Ca 0.07 -1.77 -0.42 0.00 -2.87 0.00 0.00 58.31 53.31 1n3k n LYS 98 Cb 0.50 -1.72 -0.03 0.00 -1.84 0.00 0.00 35.03 31.95 1n3k n LYS 98 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 1n3k s LEU 99 N -1.39 4.27 0.00 -0.35 1.02 -1.26 -4.94 118.68 116.02 1n3k s LEU 99 Ca 0.31 2.01 0.00 0.00 0.02 0.00 0.00 54.13 56.47 1n3k s LEU 99 Cb 0.21 -3.54 0.00 0.00 0.02 0.00 0.00 46.19 42.88 1n3k s LEU 99 CO 0.14 -0.83 0.00 0.35 0.02 0.00 0.00 176.35 176.03 1n3k n THR 100 N 5.32 0.00 -2.97 5.49 -2.24 -1.26 -4.83 114.28 113.79 1n3k n THR 100 Ca 0.15 0.00 -0.44 0.00 -2.27 0.00 0.00 64.05 61.49 1n3k n THR 100 Cb 0.44 -0.71 -0.01 0.00 -2.10 0.00 0.00 70.33 67.95 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 3.92 -0.56 -0.78 3.00 -1.26 -4.80 118.95 118.47 1n3k s ARG 101 Ca 0.00 -2.33 0.04 0.00 0.00 0.00 0.00 55.73 53.44 1n3k s ARG 101 Cb 0.00 -4.98 0.15 0.00 0.00 0.00 0.00 34.95 30.12 1n3k s ARG 101 CO 0.00 -1.73 0.35 0.42 0.00 0.00 0.00 175.30 174.34 1n3k s ILE 102 N 1.80 2.16 0.64 1.52 1.09 -1.26 -4.96 121.20 122.18 1n3k s ILE 102 Ca 0.38 -3.42 0.28 0.00 -1.10 0.00 0.00 60.65 56.79 1n3k s ILE 102 Cb -0.04 -2.46 0.31 0.00 -1.06 0.00 0.00 42.46 39.21 1n3k s ILE 102 CO -0.04 -0.95 1.86 -0.65 -0.10 0.00 0.00 174.94 175.06 1n3k h PRO 103 N 6.05 0.00 0.00 2.79 0.11 -1.91 1.28 132.00 140.32 1n3k h PRO 103 Ca 0.06 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.17 1n3k h PRO 103 Cb 0.85 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.96 1n3k h PRO 103 CO 0.61 0.00 0.00 -1.13 -0.21 0.00 0.00 178.00 177.27 1n3k n SER 104 N -3.17 0.00 0.17 -2.05 3.41 -1.26 -4.59 113.62 106.14 1n3k n SER 104 Ca 0.02 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.63 1n3k n SER 104 Cb 0.52 -0.33 0.00 0.00 -0.26 0.00 0.00 64.21 64.14 1n3k n SER 104 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1n3k n ALA 105 N -1.33 1.97 -1.80 7.33 0.00 0.12 -5.11 120.51 121.69 1n3k n ALA 105 Ca 0.13 0.00 -0.35 0.00 0.00 0.00 0.00 53.44 53.22 1n3k n ALA 105 Cb 0.26 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.65 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 -2.00 4.26 -0.16 0.00 -0.14 0.40 -5.02 119.74 117.08 1n3k s LYS 106 Ca 0.00 1.26 -0.21 0.00 -1.36 0.00 0.00 55.97 55.66 1n3k s LYS 106 Cb 0.00 -2.38 -0.03 0.00 -1.68 0.00 0.00 37.83 33.74 1n3k s LYS 106 CO 0.00 -0.01 0.62 0.15 -0.76 0.00 0.00 175.35 175.35 1n3k s LYS 107 N -2.80 4.27 1.01 1.68 1.02 -1.26 -3.49 119.74 120.17 1n3k s LYS 107 Ca 0.59 0.64 -0.12 0.00 0.02 0.00 0.00 55.97 57.11 1n3k s LYS 107 Cb -0.14 -3.54 0.20 0.00 -0.52 0.00 0.00 37.83 33.83 1n3k s LYS 107 CO 0.19 -0.13 1.08 1.52 -0.92 0.00 0.00 175.35 177.08 1n3k s TYR 108 N 1.54 1.78 -1.08 3.18 1.13 -1.26 -4.96 117.35 117.68 1n3k s TYR 108 Ca 0.30 1.33 0.18 0.00 -1.41 0.00 0.00 57.07 57.47 1n3k s TYR 108 Cb -0.16 -3.18 0.70 0.00 -1.10 0.00 0.00 41.96 38.22 1n3k s TYR 108 CO 0.12 -3.09 1.61 1.63 -2.51 0.00 0.00 175.55 173.30 1n3k n LYS 109 N -4.38 3.67 0.16 -3.49 4.76 -1.26 -4.26 118.16 113.35 1n3k n LYS 109 Ca 0.06 -2.86 0.05 0.00 -2.87 0.00 0.00 58.31 52.69 1n3k n LYS 109 Cb 0.54 -1.86 0.48 0.00 -1.84 0.00 0.00 35.03 32.35 1n3k n LYS 109 CO 0.00 0.00 0.00 -0.44 -1.37 0.00 0.00 177.40 175.59 1n3k h ASP 110 N 3.91 0.16 -3.45 4.39 3.32 -2.04 -3.40 116.42 119.30 1n3k h ASP 110 Ca 0.00 -0.02 -0.54 0.00 0.02 0.00 0.00 57.03 56.49 1n3k h ASP 110 Cb 1.42 -0.04 -0.03 0.00 0.22 0.00 0.00 39.33 40.90 1n3k h ASP 110 CO 0.22 0.24 0.13 -0.63 -1.72 0.00 0.00 179.24 177.48 1n3k s ILE 111 N -4.91 4.50 -0.55 0.35 1.01 -1.26 -5.01 121.20 115.33 1n3k s ILE 111 Ca -0.05 1.59 -0.24 0.00 0.00 0.00 0.00 60.65 61.95 1n3k s ILE 111 Cb 0.16 -4.09 0.04 0.00 0.01 0.00 0.00 42.46 38.59 1n3k s ILE 111 CO 0.71 0.50 0.95 -0.63 0.00 0.00 0.00 174.94 176.47 1n3k s ILE 112 N -0.95 4.38 -0.42 2.92 -1.09 -1.26 -5.00 121.20 119.78 1n3k s ILE 112 Ca 0.35 0.31 -0.16 0.00 -2.23 0.00 0.00 60.65 58.92 1n3k s ILE 112 Cb -0.22 -4.54 0.02 0.00 -1.58 0.00 0.00 42.46 36.14 1n3k s ILE 112 CO 0.24 -1.12 0.34 -0.13 -1.23 0.00 0.00 174.94 173.05 1n3k s ARG 113 N 3.98 3.00 -0.01 2.79 1.81 -1.26 -5.07 118.95 124.19 1n3k s ARG 113 Ca 0.31 -0.97 -0.22 0.00 -1.72 0.00 0.00 55.73 53.14 1n3k s ARG 113 Cb -0.12 -3.98 -0.05 0.00 -0.45 0.00 0.00 34.95 30.34 1n3k s ARG 113 CO 0.20 -0.79 0.64 -0.65 -0.68 0.00 0.00 175.30 174.01 1n3k s GLN 114 N 1.80 4.37 0.06 3.54 -0.21 -1.26 -4.97 119.66 123.00 1n3k s GLN 114 Ca 0.07 0.81 0.27 0.00 0.02 0.00 0.00 55.36 56.53 1n3k s GLN 114 Cb -0.19 -3.37 0.94 0.00 1.00 0.00 0.00 33.01 31.40 1n3k s GLN 114 CO 0.11 0.29 1.76 -0.35 -2.12 0.00 0.00 175.29 174.97 1n3k n PRO 115 N 2.99 0.08 -2.58 2.91 -0.04 -1.26 -4.65 135.00 132.45 1n3k n PRO 115 Ca -0.05 0.06 -0.41 0.00 -0.04 0.00 0.00 63.50 63.05 1n3k n PRO 115 Cb 0.51 -1.58 -0.03 0.00 -0.04 0.00 0.00 33.50 32.36 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 -3.45 6.45 -1.08 3.54 0.01 -1.26 -4.92 113.70 113.00 1n3k s SER 116 Ca 0.12 -1.32 -0.22 0.00 1.31 0.00 0.00 55.95 55.84 1n3k s SER 116 Cb 0.17 -2.56 0.02 0.00 0.21 0.00 0.00 66.02 63.86 1n3k s SER 116 CO 0.59 -1.54 1.68 -0.70 0.41 0.00 0.00 173.24 173.68 1n3k s GLU 117 N 4.95 3.34 0.00 12.44 2.12 -1.26 -4.77 118.70 135.52 1n3k s GLU 117 Ca 0.43 -1.15 0.15 0.00 0.36 0.00 0.00 54.97 54.76 1n3k s GLU 117 Cb -0.02 -5.32 0.73 0.00 0.26 0.00 0.00 34.13 29.78 1n3k s GLU 117 CO -0.06 -2.67 1.40 0.39 -0.54 0.00 0.00 175.26 173.79 1n3k n GLU 118 N 8.70 0.19 0.04 4.30 1.02 -1.26 -2.42 120.64 131.22 1n3k n GLU 118 Ca 0.39 0.15 -0.07 0.00 -0.02 0.00 0.00 57.16 57.62 1n3k n GLU 118 Cb 0.48 -1.50 -0.05 0.00 -0.02 0.00 0.00 31.44 30.36 1n3k n GLU 118 CO 0.00 0.00 0.00 1.49 1.18 0.00 0.00 177.13 179.80 1n3k h GLU 119 N 0.00 -0.19 -0.75 3.49 4.81 -2.02 -3.31 114.58 116.60 1n3k h GLU 119 Ca 0.00 0.01 -0.03 0.00 -0.13 0.00 0.00 59.36 59.21 1n3k h GLU 119 Cb 0.15 0.04 -0.02 0.00 0.63 0.00 0.00 28.75 29.55 1n3k h GLU 119 CO 0.00 0.08 0.04 0.44 -0.73 0.00 0.00 179.01 178.85 1n3k n ILE 120 N -4.89 1.92 0.42 2.32 -5.35 -1.22 -4.27 119.36 108.29 1n3k n ILE 120 Ca -0.05 -0.97 0.13 0.00 -0.27 0.00 0.00 62.75 61.59 1n3k n ILE 120 Cb 0.18 -0.38 0.39 0.00 -1.74 0.00 0.00 39.64 38.10 1n3k n ILE 120 CO 0.00 0.00 0.00 -0.29 -1.76 0.00 0.00 176.55 174.50 1n3k h ILE 121 N 2.50 0.00 0.00 7.28 6.09 -1.57 -3.13 117.51 128.68 1n3k h ILE 121 Ca 0.04 -0.59 0.00 0.00 -1.37 0.00 0.00 64.86 62.94 1n3k h ILE 121 Cb 1.57 1.54 0.00 0.00 0.47 0.00 0.00 36.82 40.41 1n3k h ILE 121 CO 0.37 0.00 0.00 2.29 -3.07 0.00 0.00 178.15 177.74 1n3k n LYS 122 N -2.62 0.61 0.00 2.19 2.85 -1.26 -3.13 118.16 116.79 1n3k n LYS 122 Ca 0.04 0.00 0.13 0.00 -1.05 0.00 0.00 58.31 57.43 1n3k n LYS 122 Cb 0.41 -1.50 0.40 0.00 -0.65 0.00 0.00 35.03 33.69 1n3k n LYS 122 CO 0.00 0.00 0.00 -0.11 -0.05 0.00 0.00 177.40 177.24 1n3k n LEU 123 N -1.19 0.32 -4.74 -5.58 7.94 -1.18 -4.89 117.00 107.68 1n3k n LEU 123 Ca 0.17 0.18 -0.41 0.00 -1.11 0.00 0.00 56.01 54.85 1n3k n LEU 123 Cb 0.19 -0.34 -0.04 0.00 0.53 0.00 0.00 43.42 43.76 1n3k n LEU 123 CO 0.21 0.08 0.75 0.00 -1.11 0.00 0.00 177.39 177.32 1n3k s ALA 124 N -2.98 3.35 -1.03 1.96 0.00 -1.19 -5.00 121.76 116.87 1n3k s ALA 124 Ca 0.13 0.75 -0.05 0.00 0.00 0.00 0.00 51.96 52.79 1n3k s ALA 124 Cb 0.18 -3.31 0.28 0.00 0.00 0.00 0.00 23.12 20.27 1n3k s ALA 124 CO 0.63 -0.10 1.16 -0.35 0.00 0.00 0.00 175.76 177.10 1n3k n PRO 125 N 2.13 3.64 -2.43 0.00 -0.04 -1.26 -5.06 135.00 131.97 1n3k n PRO 125 Ca 0.01 -4.52 -0.35 0.00 -0.04 0.00 0.00 63.50 58.60 1n3k n PRO 125 Cb 0.47 -2.49 -0.02 0.00 -0.04 0.00 0.00 33.50 31.41 1n3k n PRO 125 CO 0.00 0.00 0.00 -1.25 -0.04 0.00 0.00 175.50 174.21 1n3k s PRO 126 N -1.95 3.77 -0.11 0.54 0.04 -1.26 -4.94 135.00 131.09 1n3k s PRO 126 Ca 0.31 1.52 -0.00 0.00 0.04 0.00 0.00 61.00 62.86 1n3k s PRO 126 Cb -0.02 -2.22 0.07 0.00 0.04 0.00 0.00 34.50 32.37 1n3k s PRO 126 CO -0.02 -0.49 2.04 -0.35 0.04 0.00 0.00 177.00 178.22 1n3k n PRO 127 N -0.78 1.29 -3.04 0.56 -0.04 -1.26 -4.91 135.00 126.82 1n3k n PRO 127 Ca 0.09 -0.54 -0.40 0.00 -0.04 0.00 0.00 63.50 62.61 1n3k n PRO 127 Cb 0.51 -1.22 -0.05 0.00 -0.04 0.00 0.00 33.50 32.69 1n3k n PRO 127 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 1n3k s LYS 128 N -0.59 4.44 0.06 0.54 2.20 -1.26 -5.02 119.74 120.10 1n3k s LYS 128 Ca 0.12 0.96 -0.31 0.00 -0.36 0.00 0.00 55.97 56.38 1n3k s LYS 128 Cb 0.09 -3.38 -0.06 0.00 -1.51 0.00 0.00 37.83 32.97 1n3k s LYS 128 CO -0.00 0.25 1.31 0.21 -0.36 0.00 0.00 175.35 176.76 1n3k s LYS 129 N 0.10 4.35 0.00 4.03 2.20 -1.26 -5.25 119.74 123.91 1n3k s LYS 129 Ca 0.37 1.91 0.31 0.00 -0.36 0.00 0.00 55.97 58.20 1n3k s LYS 129 Cb -0.19 -3.38 1.64 0.00 -1.51 0.00 0.00 37.83 34.38 1n3k s LYS 129 CO 0.21 -0.41 2.08 0.00 -0.36 0.00 0.00 175.35 176.87