#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 0.94 -0.55 3.04 0.00 -1.99 0.07 119.26 120.77 1n3k h ALA 2 Ca 0.00 -0.35 -0.02 0.00 0.00 0.00 0.00 54.91 54.54 1n3k h ALA 2 Cb 0.00 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.61 1n3k h ALA 2 CO 0.00 0.61 0.27 0.93 0.00 0.00 0.00 179.25 181.06 1n3k h GLU 3 N 0.66 0.80 -0.53 0.00 3.07 -1.98 -0.50 114.58 116.10 1n3k h GLU 3 Ca 0.10 -0.12 -0.02 0.00 -0.50 0.00 0.00 59.36 58.82 1n3k h GLU 3 Cb 0.67 -0.14 -0.02 0.00 -0.84 0.00 0.00 28.75 28.42 1n3k h GLU 3 CO 0.05 0.65 0.23 -0.92 -1.40 0.00 0.00 179.01 177.62 1n3k h TYR 4 N 0.75 0.78 -0.61 4.33 3.20 -1.75 0.82 116.97 124.48 1n3k h TYR 4 Ca 0.19 -0.05 0.01 0.00 3.14 0.00 0.00 58.73 62.02 1n3k h TYR 4 Cb 0.12 -0.24 -0.03 0.00 1.54 0.00 0.00 36.73 38.12 1n3k h TYR 4 CO -0.00 0.63 0.40 0.78 -1.64 0.00 0.00 178.16 178.32 1n3k h GLY 5 N 0.71 0.87 1.26 1.82 0.00 -0.52 -0.75 103.07 106.46 1n3k h GLY 5 Ca 0.18 -0.31 -0.14 0.00 0.00 0.00 0.00 47.33 47.06 1n3k h GLY 5 CO -0.02 0.30 -0.33 -0.84 0.00 0.00 0.00 176.54 175.65 1n3k h THR 6 N 0.81 1.28 0.23 4.70 2.02 -0.81 -0.74 112.91 120.40 1n3k h THR 6 Ca 0.23 -1.49 0.01 0.00 0.77 0.00 0.00 66.41 65.93 1n3k h THR 6 Cb -0.07 1.34 -0.04 0.00 -1.74 0.00 0.00 68.15 67.64 1n3k h THR 6 CO -0.06 0.49 -0.48 0.25 0.37 0.00 0.00 175.52 176.10 1n3k h LEU 7 N 0.69 -1.39 -1.30 2.58 5.85 0.14 1.19 115.31 123.08 1n3k h LEU 7 Ca 0.07 0.14 -0.01 0.00 0.84 0.00 0.00 57.88 58.92 1n3k h LEU 7 Cb 0.88 0.50 -0.03 0.00 0.37 0.00 0.00 40.66 42.38 1n3k h LEU 7 CO 0.08 -0.56 0.36 -0.07 -0.34 0.00 0.00 178.44 177.90 1n3k h LEU 8 N -0.79 0.74 -0.68 2.25 4.07 -1.15 -1.57 115.31 118.18 1n3k h LEU 8 Ca -0.01 -0.04 -0.07 0.00 0.08 0.00 0.00 57.88 57.84 1n3k h LEU 8 Cb 0.76 -0.19 -0.03 0.00 1.08 0.00 0.00 40.66 42.29 1n3k h LEU 8 CO -0.21 0.58 0.16 -0.61 -1.08 0.00 0.00 178.44 177.28 1n3k h GLN 9 N 0.85 1.09 -0.08 1.13 4.15 -0.01 0.84 115.11 123.09 1n3k h GLN 9 Ca 0.22 -0.27 -0.00 0.00 0.77 0.00 0.00 58.65 59.37 1n3k h GLN 9 Cb -0.01 -0.14 -0.00 0.00 0.21 0.00 0.00 27.48 27.53 1n3k h GLN 9 CO -0.04 0.97 0.05 -0.44 -1.93 0.00 0.00 178.83 177.44 1n3k h ASP 10 N 1.02 0.10 0.05 -0.69 3.32 0.24 0.73 116.42 121.19 1n3k h ASP 10 Ca 0.21 -0.06 -0.08 0.00 0.02 0.00 0.00 57.03 57.12 1n3k h ASP 10 Cb 0.38 -0.02 -0.01 0.00 0.22 0.00 0.00 39.33 39.89 1n3k h ASP 10 CO 0.00 0.13 -0.25 0.17 -1.72 0.00 0.00 179.24 177.57 1n3k h LEU 11 N 0.06 0.33 -1.09 1.55 8.10 -1.31 -0.94 115.31 122.02 1n3k h LEU 11 Ca 0.03 -0.10 -0.01 0.00 0.11 0.00 0.00 57.88 57.90 1n3k h LEU 11 Cb 0.05 -0.09 -0.04 0.00 -0.44 0.00 0.00 40.66 40.14 1n3k h LEU 11 CO -0.01 0.59 0.46 0.74 -4.11 0.00 0.00 178.44 176.11 1n3k h THR 12 N 0.30 1.23 -0.11 0.15 2.02 -0.07 1.07 112.91 117.51 1n3k h THR 12 Ca 0.05 -0.53 -0.05 0.00 0.77 0.00 0.00 66.41 66.65 1n3k h THR 12 Cb 0.61 0.13 -0.01 0.00 -1.74 0.00 0.00 68.15 67.14 1n3k h THR 12 CO 0.04 0.25 -0.15 0.78 0.37 0.00 0.00 175.52 176.81 1n3k h ASN 13 N 1.10 0.16 -0.16 4.18 2.35 0.17 -0.60 115.58 122.78 1n3k h ASN 13 Ca 0.28 -0.03 0.00 0.00 -0.55 0.00 0.00 56.30 56.00 1n3k h ASN 13 Cb -0.01 -0.04 0.00 0.00 0.05 0.00 0.00 38.32 38.32 1n3k h ASN 13 CO -0.05 0.33 0.00 0.59 -1.65 0.00 0.00 177.43 176.65 1n3k n ASN 14 N -4.28 2.41 -4.63 5.81 3.02 0.43 -4.88 115.26 113.14 1n3k n ASN 14 Ca -0.01 -1.81 -0.39 0.00 -0.03 0.00 0.00 54.58 52.34 1n3k n ASN 14 Cb 0.26 -0.09 -0.08 0.00 -0.61 0.00 0.00 39.78 39.26 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 -1.81 5.13 0.37 2.41 -1.16 0.34 -4.98 121.20 121.50 1n3k s ILE 15 Ca 0.34 0.77 -0.03 0.00 -0.51 0.00 0.00 60.65 61.21 1n3k s ILE 15 Cb 0.20 -3.77 -0.04 0.00 0.61 0.00 0.00 42.46 39.46 1n3k s ILE 15 CO 0.30 0.15 0.63 0.42 -2.81 0.00 0.00 174.94 173.63 1n3k s THR 16 N 1.93 5.01 0.34 4.00 -4.23 -1.26 -4.84 115.64 116.59 1n3k s THR 16 Ca 0.19 -0.05 0.01 0.00 -1.18 0.00 0.00 61.69 60.67 1n3k s THR 16 Cb -0.15 -3.81 0.25 0.00 1.34 0.00 0.00 72.50 70.13 1n3k s THR 16 CO 0.09 -0.56 1.99 0.25 -0.54 0.00 0.00 174.62 175.85 1n3k h LEU 17 N 0.95 0.77 -0.11 4.79 7.12 -1.98 0.24 115.31 127.09 1n3k h LEU 17 Ca -0.48 -0.03 -0.05 0.00 0.13 0.00 0.00 57.88 57.45 1n3k h LEU 17 Cb 1.20 -0.19 -0.00 0.00 -0.53 0.00 0.00 40.66 41.14 1n3k h LEU 17 CO 0.63 0.58 -0.11 -0.33 -0.13 0.00 0.00 178.44 179.07 1n3k h GLU 18 N 0.89 0.27 -0.72 1.25 5.08 -1.95 -2.87 114.58 116.54 1n3k h GLU 18 Ca 0.24 -0.14 0.00 0.00 -1.00 0.00 0.00 59.36 58.46 1n3k h GLU 18 Cb -0.07 0.01 -0.04 0.00 0.50 0.00 0.00 28.75 29.15 1n3k h GLU 18 CO -0.05 0.68 0.47 -0.44 -1.00 0.00 0.00 179.01 178.67 1n3k h ASP 19 N -0.14 0.83 -0.27 1.42 3.32 -1.80 -2.38 116.42 117.41 1n3k h ASP 19 Ca 0.02 -0.03 0.03 0.00 0.02 0.00 0.00 57.03 57.07 1n3k h ASP 19 Cb 0.64 -0.21 -0.03 0.00 0.22 0.00 0.00 39.33 39.95 1n3k h ASP 19 CO 0.03 0.61 0.10 0.25 -1.72 0.00 0.00 179.24 178.51 1n3k h LEU 20 N 0.98 0.12 -2.16 1.55 6.46 -0.47 -0.08 115.31 121.71 1n3k h LEU 20 Ca 0.26 0.02 0.06 0.00 -0.12 0.00 0.00 57.88 58.11 1n3k h LEU 20 Cb -0.10 0.01 -0.01 0.00 -0.73 0.00 0.00 40.66 39.83 1n3k h LEU 20 CO -0.06 0.10 0.20 -0.33 -0.62 0.00 0.00 178.44 177.74 1n3k h GLU 21 N 0.23 0.00 -0.18 1.25 5.08 -1.21 1.12 114.58 120.87 1n3k h GLU 21 Ca 0.12 0.00 -0.11 0.00 -1.00 0.00 0.00 59.36 58.36 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 -0.11 0.00 -0.32 0.37 -1.00 0.00 0.00 179.01 177.95 1n3k h GLN 22 N 0.00 0.54 -0.22 2.33 4.15 -0.85 0.69 115.11 121.75 1n3k h GLN 22 Ca 0.10 -0.33 -0.01 0.00 0.77 0.00 0.00 58.65 59.18 1n3k h GLN 22 Cb 0.51 0.04 -0.01 0.00 0.21 0.00 0.00 27.48 28.22 1n3k h GLN 22 CO -0.00 0.94 0.11 -0.07 -1.93 0.00 0.00 178.83 177.88 1n3k h LEU 23 N 0.19 0.28 -1.19 -2.39 3.38 0.71 0.11 115.31 116.39 1n3k h LEU 23 Ca 0.01 -0.11 0.04 0.00 0.09 0.00 0.00 57.88 57.91 1n3k h LEU 23 Cb 0.91 -0.07 -0.05 0.00 0.09 0.00 0.00 40.66 41.54 1n3k h LEU 23 CO 0.07 0.30 0.56 0.11 0.09 0.00 0.00 178.44 179.57 1n3k h LYS 24 N 0.23 1.01 -0.55 1.13 1.57 0.12 1.07 116.57 121.16 1n3k h LYS 24 Ca 0.08 -0.06 -0.05 0.00 -1.87 0.00 0.00 60.65 58.75 1n3k h LYS 24 Cb 0.09 -0.23 -0.02 0.00 0.08 0.00 0.00 32.23 32.15 1n3k h LYS 24 CO -0.01 0.67 0.16 0.77 -0.57 0.00 0.00 179.45 180.47 1n3k h SER 25 N 1.05 0.81 -0.14 0.86 0.02 0.10 1.03 113.55 117.28 1n3k h SER 25 Ca 0.34 -0.22 -0.13 0.00 -0.84 0.00 0.00 61.79 60.94 1n3k h SER 25 Cb 0.04 -0.21 -0.01 0.00 0.14 0.00 0.00 62.40 62.35 1n3k h SER 25 CO -0.10 0.81 -0.34 0.00 -1.14 0.00 0.00 176.83 176.06 1n3k h ALA 26 N 1.03 0.85 -0.00 3.77 0.00 0.25 -2.17 119.26 122.98 1n3k h ALA 26 Ca 0.18 -0.42 0.00 0.00 0.00 0.00 0.00 54.91 54.67 1n3k h ALA 26 Cb 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.97 1n3k h ALA 26 CO -0.00 0.64 -0.02 0.00 0.00 0.00 0.00 179.25 179.86 1n3k h LYS 28 N 0.52 0.20 0.20 0.00 5.09 0.18 2.02 116.57 124.78 1n3k h LYS 28 Ca 0.00 -0.01 -0.32 0.00 0.09 0.00 0.00 60.65 60.41 1n3k h LYS 28 Cb 0.19 -0.05 0.02 0.00 0.10 0.00 0.00 32.23 32.50 1n3k h LYS 28 CO 0.00 0.14 -1.45 0.93 -2.09 0.00 0.00 179.45 176.97 1n3k h GLU 29 N 0.21 0.43 0.07 0.07 4.39 -1.79 -3.40 114.58 114.56 1n3k h GLU 29 Ca 0.47 -0.73 -0.24 0.00 0.34 0.00 0.00 59.36 59.20 1n3k h GLU 29 Cb 1.50 0.27 -0.01 0.00 -0.10 0.00 0.00 28.75 30.41 1n3k h GLU 29 CO -0.11 1.34 -1.27 -0.44 -1.16 0.00 0.00 179.01 177.37 1n3k h ASP 30 N 0.12 0.22 -3.16 1.42 3.32 -0.64 -3.47 116.42 114.23 1n3k h ASP 30 Ca -0.23 -0.77 -0.67 0.00 0.02 0.00 0.00 57.03 55.39 1n3k h ASP 30 Cb 2.10 -0.07 -0.14 0.00 0.22 0.00 0.00 39.33 41.44 1n3k h ASP 30 CO 0.24 1.53 -0.58 -0.51 -1.72 0.00 0.00 179.24 178.20 1n3k s ILE 31 N -2.42 4.63 0.30 0.35 -1.16 0.65 -5.07 121.20 118.47 1n3k s ILE 31 Ca -0.23 -0.12 -0.30 0.00 -0.51 0.00 0.00 60.65 59.49 1n3k s ILE 31 Cb 0.04 -2.99 -0.12 0.00 0.61 0.00 0.00 42.46 40.00 1n3k s ILE 31 CO 0.70 0.59 1.43 -2.65 -2.81 0.00 0.00 174.94 172.19 1n3k n PRO 32 N 2.34 2.29 0.04 3.50 -0.02 -1.26 -4.32 135.00 137.57 1n3k n PRO 32 Ca -0.19 0.81 0.01 0.00 -2.02 0.00 0.00 63.50 62.12 1n3k n PRO 32 Cb 0.54 -2.48 0.34 0.00 -0.02 0.00 0.00 33.50 31.87 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 3.73 0.40 0.04 2.55 0.87 -1.92 -0.69 113.55 118.52 1n3k h SER 33 Ca -0.46 -0.07 -0.01 0.00 -1.23 0.00 0.00 61.79 60.02 1n3k h SER 33 Cb 1.26 -0.10 -0.00 0.00 -0.44 0.00 0.00 62.40 63.12 1n3k h SER 33 CO 0.71 0.48 -0.03 -0.08 -0.53 0.00 0.00 176.83 177.39 1n3k h GLU 34 N 0.41 0.00 0.00 2.24 4.81 -2.00 -1.90 114.58 118.14 1n3k h GLU 34 Ca 0.09 0.00 -0.15 0.00 -0.13 0.00 0.00 59.36 59.17 1n3k h GLU 34 Cb 0.31 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 29.66 1n3k h GLU 34 CO 0.01 0.03 -1.76 1.63 -0.73 0.00 0.00 179.01 178.19 1n3k n LYS 35 N -4.23 0.65 0.01 1.92 4.76 -0.69 -4.17 118.16 116.41 1n3k n LYS 35 Ca -0.03 0.04 0.04 0.00 -2.87 0.00 0.00 58.31 55.49 1n3k n LYS 35 Cb 0.11 -1.67 0.42 0.00 -1.84 0.00 0.00 35.03 32.06 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 0.45 -0.71 4.39 0.87 -0.33 -2.26 113.55 115.96 1n3k h SER 36 Ca -0.19 -0.02 -0.01 0.00 -1.23 0.00 0.00 61.79 60.34 1n3k h SER 36 Cb 1.52 -0.11 -0.04 0.00 -0.44 0.00 0.00 62.40 63.33 1n3k h SER 36 CO 0.02 0.34 0.41 -0.33 -0.53 0.00 0.00 176.83 176.75 1n3k h GLU 37 N 0.53 0.99 -0.01 2.24 4.39 -1.68 -2.00 114.58 119.04 1n3k h GLU 37 Ca 0.14 -0.10 0.00 0.00 0.34 0.00 0.00 59.36 59.74 1n3k h GLU 37 Cb -0.03 -0.20 0.00 0.00 -0.10 0.00 0.00 28.75 28.41 1n3k h GLU 37 CO -0.03 0.72 -0.01 -0.85 -1.16 0.00 0.00 179.01 177.68 1n3k n GLU 38 N -4.37 1.64 -2.85 2.33 0.28 -0.88 -4.62 120.64 112.17 1n3k n GLU 38 Ca 0.07 -0.95 -0.44 0.00 -0.16 0.00 0.00 57.16 55.69 1n3k n GLU 38 Cb 0.09 -1.48 0.00 0.00 1.43 0.00 0.00 31.44 31.48 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 4.19 0.50 3.84 5.41 -0.75 -4.66 119.36 128.03 1n3k n ILE 39 Ca 0.19 -4.58 0.12 0.00 1.00 0.00 0.00 62.75 59.48 1n3k n ILE 39 Cb 0.36 -2.44 0.19 0.00 -0.71 0.00 0.00 39.64 37.04 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 4.96 0.37 -3.77 1.39 5.66 -1.26 -4.80 114.28 116.82 1n3k n THR 40 Ca 0.40 -0.68 -0.13 0.00 -3.05 0.00 0.00 64.05 60.59 1n3k n THR 40 Cb 0.43 1.11 -0.09 0.00 -1.55 0.00 0.00 70.33 70.23 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 -1.63 0.06 0.45 1.09 -1.32 -1.26 -4.66 115.64 108.37 1n3k s THR 41 Ca 0.36 -0.49 0.11 0.00 -1.21 0.00 0.00 61.69 60.46 1n3k s THR 41 Cb 0.22 -0.60 0.25 0.00 -1.51 0.00 0.00 72.50 70.87 1n3k s THR 41 CO 0.31 -0.27 2.08 1.23 -2.21 0.00 0.00 174.62 175.76 1n3k h GLY 42 N 3.91 0.30 0.97 6.08 0.00 -1.88 0.15 103.07 112.59 1n3k h GLY 42 Ca -0.30 -0.12 -0.07 0.00 0.00 0.00 0.00 47.33 46.85 1n3k h GLY 42 CO 0.40 0.12 0.02 1.76 0.00 0.00 0.00 176.54 178.83 1n3k h SER 43 N 0.28 0.74 -0.30 0.19 0.02 -1.92 0.63 113.55 113.19 1n3k h SER 43 Ca 0.07 -0.30 -0.03 0.00 -0.84 0.00 0.00 61.79 60.70 1n3k h SER 43 Cb 0.02 -0.20 -0.02 0.00 0.14 0.00 0.00 62.40 62.34 1n3k h SER 43 CO -0.01 0.86 0.10 0.00 -1.14 0.00 0.00 176.83 176.64 1n3k h ALA 44 N 0.91 1.47 0.06 3.77 0.00 -1.24 0.72 119.26 124.95 1n3k h ALA 44 Ca 0.13 -0.14 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 1n3k h ALA 44 Cb 0.47 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.10 1n3k h ALA 44 CO 0.02 0.39 -0.03 2.35 0.00 0.00 0.00 179.25 181.98 1n3k h TRP 45 N 0.54 -0.07 -0.97 0.00 7.01 -0.48 -1.89 115.95 120.09 1n3k h TRP 45 Ca 0.13 -0.00 0.10 0.00 2.11 0.00 0.00 58.89 61.22 1n3k h TRP 45 Cb 0.19 0.02 -0.08 0.00 -2.10 0.00 0.00 29.16 27.20 1n3k h TRP 45 CO 0.01 0.37 0.61 0.74 -2.79 0.00 0.00 178.44 177.38 1n3k h PHE 46 N -0.97 1.12 -0.68 2.65 0.04 0.36 1.04 116.94 120.49 1n3k h PHE 46 Ca -0.01 0.03 -0.05 0.00 2.80 0.00 0.00 57.97 60.74 1n3k h PHE 46 Cb 0.47 -0.36 -0.03 0.00 2.20 0.00 0.00 35.95 38.23 1n3k h PHE 46 CO 0.11 0.49 0.22 0.77 -0.60 0.00 0.00 178.31 179.30 1n3k h SER 47 N 1.02 0.99 -0.12 2.17 0.02 0.39 1.53 113.55 119.55 1n3k h SER 47 Ca 0.46 -0.20 -0.02 0.00 -0.84 0.00 0.00 61.79 61.19 1n3k h SER 47 Cb 0.36 -0.26 -0.00 0.00 0.14 0.00 0.00 62.40 62.64 1n3k h SER 47 CO -0.23 0.93 -0.00 0.15 -1.14 0.00 0.00 176.83 176.54 1n3k h PHE 48 N 0.99 0.23 -0.61 3.45 3.57 -0.19 0.86 116.94 125.24 1n3k h PHE 48 Ca 0.22 -0.04 0.05 0.00 3.53 0.00 0.00 57.97 61.73 1n3k h PHE 48 Cb 0.29 -0.06 -0.05 0.00 2.79 0.00 0.00 35.95 38.92 1n3k h PHE 48 CO 0.02 0.45 0.33 -0.07 -2.23 0.00 0.00 178.31 176.82 1n3k h LEU 49 N -0.06 0.49 -0.84 0.59 4.07 0.15 -0.10 115.31 119.60 1n3k h LEU 49 Ca 0.03 0.03 -0.08 0.00 0.08 0.00 0.00 57.88 57.95 1n3k h LEU 49 Cb 0.36 -0.07 -0.02 0.00 1.08 0.00 0.00 40.66 42.01 1n3k h LEU 49 CO 0.01 0.33 0.03 -0.33 -1.08 0.00 0.00 178.44 177.39 1n3k h GLU 50 N 0.63 0.90 -0.02 1.13 5.08 0.24 -1.81 114.58 120.72 1n3k h GLU 50 Ca 0.27 -0.24 0.01 0.00 -1.00 0.00 0.00 59.36 58.39 1n3k h GLU 50 Cb 0.16 -0.10 -0.00 0.00 0.50 0.00 0.00 28.75 29.30 1n3k h GLU 50 CO -0.17 0.87 0.02 0.77 -1.00 0.00 0.00 179.01 179.50 1n3k h SER 51 N 0.84 0.00 -4.17 1.42 0.02 0.25 -3.43 113.55 108.48 1n3k h SER 51 Ca 0.16 0.00 -0.19 0.00 -0.84 0.00 0.00 61.79 60.93 1n3k h SER 51 Cb 0.45 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 62.97 1n3k h SER 51 CO 0.02 0.00 -0.10 1.41 -1.14 0.00 0.00 176.83 177.02 1n3k n HIS 52 N -4.20 -1.01 -0.69 3.45 8.25 -0.41 -5.02 115.22 115.60 1n3k n HIS 52 Ca -0.03 -0.75 -0.18 0.00 -0.26 0.00 0.00 57.72 56.51 1n3k n HIS 52 Cb 0.11 -0.14 0.08 0.00 1.12 0.00 0.00 29.99 31.16 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 -1.84 5.11 -0.00 0.41 5.03 -1.26 -4.14 115.26 118.57 1n3k n ASN 53 Ca -0.01 -3.13 0.11 0.00 0.87 0.00 0.00 54.58 52.42 1n3k n ASN 53 Cb 0.20 -0.87 -0.13 0.00 -1.02 0.00 0.00 39.78 37.95 1n3k n ASN 53 CO 0.00 0.00 0.00 0.29 -1.83 0.00 0.00 177.26 175.72 1n3k n LYS 54 N -0.26 0.39 -3.21 3.52 4.76 -1.17 -4.89 118.16 117.30 1n3k n LYS 54 Ca 0.38 -0.11 -0.00 0.00 -2.87 0.00 0.00 58.31 55.71 1n3k n LYS 54 Cb 0.92 -1.52 -0.03 0.00 -1.84 0.00 0.00 35.03 32.56 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 -3.93 -1.20 0.00 -0.35 0.20 -1.14 -4.75 118.68 107.51 1n3k s LEU 55 Ca -0.01 0.52 -0.09 0.00 0.69 0.00 0.00 54.13 55.23 1n3k s LEU 55 Cb 0.15 1.81 0.15 0.00 -0.43 0.00 0.00 46.19 47.87 1n3k s LEU 55 CO 0.88 -0.28 0.93 0.47 -0.29 0.00 0.00 176.35 178.07 1n3k n ASP 56 N 5.41 0.30 0.11 3.68 8.00 -1.08 -4.07 116.55 128.90 1n3k n ASP 56 Ca -0.01 -1.48 0.12 0.00 0.71 0.00 0.00 54.79 54.14 1n3k n ASP 56 Cb 0.51 -0.69 0.45 0.00 -0.02 0.00 0.00 41.12 41.37 1n3k n ASP 56 CO 0.00 0.00 0.00 2.29 -0.39 0.00 0.00 177.20 179.10 1n3k n LYS 57 N -2.93 0.20 0.00 -1.24 0.00 -1.26 -3.63 118.16 109.30 1n3k n LYS 57 Ca 0.12 0.31 0.00 0.00 -0.00 0.00 0.00 58.31 58.74 1n3k n LYS 57 Cb 0.43 -1.81 0.00 0.00 -0.00 0.00 0.00 35.03 33.65 1n3k n LYS 57 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.40 173.93 1n3k n ASP 58 N -2.18 3.61 -4.52 -5.58 2.03 -1.26 -4.68 116.55 103.97 1n3k n ASP 58 Ca 0.04 -0.00 -0.43 0.00 0.52 0.00 0.00 54.79 54.92 1n3k n ASP 58 Cb 0.31 0.72 -0.07 0.00 -0.72 0.00 0.00 41.12 41.36 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 -1.44 6.31 -0.05 1.67 0.01 -1.24 -4.83 114.94 115.37 1n3k s ASN 59 Ca 0.00 -0.33 0.07 0.00 -0.71 0.00 0.00 52.86 51.89 1n3k s ASN 59 Cb 0.00 -2.30 0.11 0.00 0.41 0.00 0.00 41.25 39.47 1n3k s ASN 59 CO 0.00 -0.70 1.00 0.00 -1.51 0.00 0.00 177.10 175.90 1n3k n LEU 60 N 6.07 1.03 -0.36 0.60 -0.00 -1.26 -2.63 117.00 120.46 1n3k n LEU 60 Ca -0.03 -1.75 -0.03 0.00 -0.00 0.00 0.00 56.01 54.20 1n3k n LEU 60 Cb 0.48 -0.16 0.11 0.00 -0.00 0.00 0.00 43.42 43.85 1n3k n LEU 60 CO 0.51 0.41 1.25 0.77 -0.00 0.00 0.00 177.39 180.33 1n3k h SER 61 N 0.00 1.14 -0.36 1.45 4.64 -1.92 0.66 113.55 119.16 1n3k h SER 61 Ca 0.00 -0.06 -0.09 0.00 -0.47 0.00 0.00 61.79 61.17 1n3k h SER 61 Cb 1.14 -0.29 -0.01 0.00 -0.31 0.00 0.00 62.40 62.93 1n3k h SER 61 CO 0.00 0.86 -0.14 0.22 -0.87 0.00 0.00 176.83 176.90 1n3k h TYR 62 N 1.32 0.83 -0.17 4.77 3.20 -1.88 -2.07 116.97 122.96 1n3k h TYR 62 Ca 0.35 -0.20 -0.14 0.00 3.14 0.00 0.00 58.73 61.88 1n3k h TYR 62 Cb -0.08 -0.19 0.00 0.00 1.54 0.00 0.00 36.73 38.00 1n3k h TYR 62 CO 0.00 0.91 -0.43 -0.84 -1.64 0.00 0.00 178.16 176.16 1n3k h ILE 63 N 0.51 1.33 -0.59 1.81 3.07 -1.79 -2.51 117.51 119.34 1n3k h ILE 63 Ca 0.08 -1.68 0.15 0.00 1.55 0.00 0.00 64.86 64.96 1n3k h ILE 63 Cb 0.67 1.94 -0.03 0.00 -0.27 0.00 0.00 36.82 39.14 1n3k h ILE 63 CO 0.05 0.52 0.41 -0.08 -1.05 0.00 0.00 178.15 178.00 1n3k h GLU 64 N 0.26 0.15 -0.32 0.16 4.81 0.33 0.33 114.58 120.31 1n3k h GLU 64 Ca -0.00 -0.01 -0.12 0.00 -0.13 0.00 0.00 59.36 59.10 1n3k h GLU 64 Cb 1.04 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 30.38 1n3k h GLU 64 CO 0.09 0.10 -0.27 1.25 -0.73 0.00 0.00 179.01 179.45 1n3k h HIS 65 N 0.15 0.88 0.03 0.92 2.76 -1.06 0.94 115.15 119.77 1n3k h HIS 65 Ca 0.28 -0.26 0.01 0.00 -2.20 0.00 0.00 60.37 58.21 1n3k h HIS 65 Cb 0.92 -0.19 -0.01 0.00 1.55 0.00 0.00 27.41 29.68 1n3k h HIS 65 CO -0.00 1.01 -0.06 0.82 -1.30 0.00 0.00 177.93 178.40 1n3k h ILE 66 N 0.51 0.84 -0.13 6.26 1.08 -0.02 0.84 117.51 126.89 1n3k h ILE 66 Ca 0.06 0.00 -0.02 0.00 -0.39 0.00 0.00 64.86 64.50 1n3k h ILE 66 Cb 0.84 0.84 -0.01 0.00 -3.07 0.00 0.00 36.82 35.43 1n3k h ILE 66 CO 0.07 0.00 -0.02 -0.26 -0.69 0.00 0.00 178.15 177.25 1n3k h PHE 67 N -0.13 0.18 0.12 1.37 0.04 -0.89 0.45 116.94 118.08 1n3k h PHE 67 Ca 0.02 -0.01 -0.01 0.00 2.80 0.00 0.00 57.97 60.77 1n3k h PHE 67 Cb 0.14 -0.06 0.00 0.00 2.20 0.00 0.00 35.95 38.23 1n3k h PHE 67 CO -0.12 0.22 -0.06 1.49 -0.60 0.00 0.00 178.31 179.24 1n3k h GLU 68 N 0.18 -0.15 -0.16 1.51 4.81 0.65 -3.25 114.58 118.17 1n3k h GLU 68 Ca 0.04 0.01 -0.06 0.00 -0.13 0.00 0.00 59.36 59.23 1n3k h GLU 68 Cb 0.17 0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.57 1n3k h GLU 68 CO 0.01 0.33 -0.16 -0.84 -0.73 0.00 0.00 179.01 177.61 1n3k h ILE 69 N -0.76 1.20 -4.00 2.32 3.07 0.87 -3.42 117.51 116.78 1n3k h ILE 69 Ca -0.02 -0.90 -0.45 0.00 1.55 0.00 0.00 64.86 65.05 1n3k h ILE 69 Cb 0.55 1.26 -0.02 0.00 -0.27 0.00 0.00 36.82 38.34 1n3k h ILE 69 CO 0.03 0.28 0.33 -0.44 -1.05 0.00 0.00 178.15 177.29 1n3k s SER 70 N -6.87 7.01 -1.54 2.16 0.01 0.16 -4.94 113.70 109.69 1n3k s SER 70 Ca -0.05 1.70 -0.10 0.00 1.31 0.00 0.00 55.95 58.80 1n3k s SER 70 Cb 0.15 -2.54 -0.03 0.00 0.21 0.00 0.00 66.02 63.81 1n3k s SER 70 CO 0.74 -0.29 2.70 0.54 0.41 0.00 0.00 173.24 177.34 1n3k n ARG 71 N -0.37 3.63 -3.09 12.44 5.12 -1.26 -4.51 116.66 128.62 1n3k n ARG 71 Ca 0.06 -2.49 -0.18 0.00 -1.93 0.00 0.00 57.85 53.31 1n3k n ARG 71 Cb 0.53 -2.89 -0.02 0.00 -1.16 0.00 0.00 32.46 28.92 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 3.90 0.84 0.22 5.56 5.12 -1.26 -4.96 116.66 126.08 1n3k n ARG 72 Ca 0.70 -2.96 0.14 0.00 -1.93 0.00 0.00 57.85 53.80 1n3k n ARG 72 Cb 0.27 -1.40 0.76 0.00 -1.16 0.00 0.00 32.46 30.93 1n3k n ARG 72 CO 0.00 0.00 0.00 -1.35 -1.93 0.00 0.00 177.63 174.35 1n3k h PRO 73 N 3.54 0.00 -0.48 5.56 0.11 -1.79 -2.17 132.00 136.78 1n3k h PRO 73 Ca 0.04 0.00 -0.11 0.00 0.11 0.00 0.00 66.00 66.03 1n3k h PRO 73 Cb 0.95 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.05 1n3k h PRO 73 CO 0.42 0.00 -0.15 -0.44 -0.21 0.00 0.00 178.00 177.63 1n3k h ASP 74 N 0.00 0.95 -0.13 -2.05 3.32 -1.93 0.15 116.42 116.73 1n3k h ASP 74 Ca 0.00 -0.37 -0.09 0.00 0.02 0.00 0.00 57.03 56.59 1n3k h ASP 74 Cb 0.06 -0.26 0.00 0.00 0.22 0.00 0.00 39.33 39.35 1n3k h ASP 74 CO 0.00 1.11 -0.26 -0.07 -1.72 0.00 0.00 179.24 178.30 1n3k h LEU 75 N 0.79 0.45 -0.56 1.55 4.07 -1.77 -2.97 115.31 116.87 1n3k h LEU 75 Ca 0.12 -0.56 0.07 0.00 0.08 0.00 0.00 57.88 57.59 1n3k h LEU 75 Cb 0.71 -0.13 -0.06 0.00 1.08 0.00 0.00 40.66 42.26 1n3k h LEU 75 CO 0.05 0.92 0.25 0.25 -1.08 0.00 0.00 178.44 178.83 1n3k h LEU 76 N -0.01 0.31 -0.94 1.67 5.85 -1.44 -1.46 115.31 119.29 1n3k h LEU 76 Ca 0.00 0.05 0.11 0.00 0.84 0.00 0.00 57.88 58.89 1n3k h LEU 76 Cb 0.85 0.00 -0.08 0.00 0.37 0.00 0.00 40.66 41.80 1n3k h LEU 76 CO 0.06 0.20 0.57 0.74 -0.34 0.00 0.00 178.44 179.67 1n3k h THR 77 N 0.46 0.90 -0.59 1.05 2.02 -0.69 0.93 112.91 116.99 1n3k h THR 77 Ca 0.26 -0.31 -0.07 0.00 0.77 0.00 0.00 66.41 67.07 1n3k h THR 77 Cb 0.25 -0.08 -0.02 0.00 -1.74 0.00 0.00 68.15 66.55 1n3k h THR 77 CO -0.23 0.17 0.10 0.24 0.37 0.00 0.00 175.52 176.17 1n3k h MET 78 N 0.91 0.97 -0.19 6.66 2.86 -1.12 1.26 114.93 126.28 1n3k h MET 78 Ca 0.46 -0.26 -0.06 0.00 -2.06 0.00 0.00 59.70 57.79 1n3k h MET 78 Cb 0.46 -0.11 -0.00 0.00 0.06 0.00 0.00 31.60 32.00 1n3k h MET 78 CO -0.27 0.92 -0.11 0.28 1.06 0.00 0.00 176.91 178.79 1n3k h VAL 79 N 0.87 1.32 0.01 -2.22 2.07 -0.63 0.68 116.25 118.35 1n3k h VAL 79 Ca 0.18 -1.20 -0.00 0.00 0.82 0.00 0.00 66.70 66.50 1n3k h VAL 79 Cb 0.41 1.70 0.00 0.00 -1.52 0.00 0.00 31.29 31.89 1n3k h VAL 79 CO 0.01 0.36 -0.00 0.58 0.02 0.00 0.00 177.57 178.54 1n3k h VAL 80 N 0.09 1.15 -0.72 2.57 2.07 0.10 -1.23 116.25 120.27 1n3k h VAL 80 Ca 0.04 -0.46 -0.02 0.00 0.82 0.00 0.00 66.70 67.08 1n3k h VAL 80 Cb 0.62 1.46 -0.03 0.00 -1.52 0.00 0.00 31.29 31.81 1n3k h VAL 80 CO 0.03 0.12 0.37 -0.78 0.02 0.00 0.00 177.57 177.33 1n3k h ASP 81 N -0.21 0.91 -0.73 0.57 3.58 0.16 -2.09 116.42 118.60 1n3k h ASP 81 Ca -0.00 -0.08 -0.02 0.00 0.42 0.00 0.00 57.03 57.34 1n3k h ASP 81 Cb 0.21 -0.23 -0.03 0.00 1.72 0.00 0.00 39.33 40.99 1n3k h ASP 81 CO 0.00 0.75 0.38 0.22 -2.88 0.00 0.00 179.24 177.71 1n3k h TYR 82 N 1.01 1.03 -0.67 0.28 5.03 -0.65 0.77 116.97 123.77 1n3k h TYR 82 Ca 0.25 -0.04 0.13 0.00 2.58 0.00 0.00 58.73 61.66 1n3k h TYR 82 Cb 0.06 -0.32 -0.10 0.00 1.55 0.00 0.00 36.73 37.92 1n3k h TYR 82 CO 0.01 0.74 0.16 -0.09 -1.32 0.00 0.00 178.16 177.66 1n3k h ARG 83 N 1.02 0.27 0.18 1.82 1.12 -0.51 0.25 114.38 118.52 1n3k h ARG 83 Ca 0.25 -0.02 -0.24 0.00 -1.11 0.00 0.00 59.98 58.86 1n3k h ARG 83 Cb 0.08 -0.06 0.03 0.00 -0.01 0.00 0.00 29.97 30.00 1n3k h ARG 83 CO -0.04 0.18 -1.09 1.15 -3.11 0.00 0.00 179.97 177.06 1n3k h THR 84 N 0.28 1.39 -0.35 0.20 2.02 -1.34 -2.74 112.91 112.37 1n3k h THR 84 Ca 0.37 -2.58 -0.01 0.00 0.77 0.00 0.00 66.41 64.95 1n3k h THR 84 Cb 0.58 3.11 -0.02 0.00 -1.74 0.00 0.00 68.15 70.08 1n3k h THR 84 CO -0.45 0.75 0.16 0.08 0.37 0.00 0.00 175.52 176.43 1n3k h ARG 85 N -0.19 0.51 0.00 6.66 -0.00 0.12 0.67 114.38 122.14 1n3k h ARG 85 Ca -0.20 -0.08 -0.19 0.00 -0.00 0.00 0.00 59.98 59.52 1n3k h ARG 85 Cb 1.83 -0.09 -0.02 0.00 -0.00 0.00 0.00 29.97 31.70 1n3k h ARG 85 CO 0.18 0.47 -0.85 0.28 -0.00 0.00 0.00 179.97 180.06 1n3k h VAL 86 N 0.42 1.52 -0.35 0.08 2.07 -0.70 -2.41 116.25 116.88 1n3k h VAL 86 Ca 0.12 -2.64 -0.07 0.00 0.82 0.00 0.00 66.70 64.93 1n3k h VAL 86 Cb 0.14 2.46 -0.02 0.00 -1.52 0.00 0.00 31.29 32.35 1n3k h VAL 86 CO -0.01 0.77 -0.08 0.25 0.02 0.00 0.00 177.57 178.51 1n3k h LEU 87 N 0.08 0.57 -1.10 2.57 5.85 -1.19 0.94 115.31 123.03 1n3k h LEU 87 Ca -0.03 -0.14 -0.06 0.00 0.84 0.00 0.00 57.88 58.49 1n3k h LEU 87 Cb 1.47 -0.15 -0.01 0.00 0.37 0.00 0.00 40.66 42.34 1n3k h LEU 87 CO 0.12 0.69 -0.27 0.50 -0.34 0.00 0.00 178.44 179.15 1n3k h LYS 88 N 0.55 0.00 0.00 1.25 3.11 0.56 -3.09 116.57 118.95 1n3k h LYS 88 Ca 0.10 0.00 -0.07 0.00 -2.81 0.00 0.00 60.65 57.88 1n3k h LYS 88 Cb 0.47 0.00 -0.01 0.00 -1.00 0.00 0.00 32.23 31.69 1n3k h LYS 88 CO 0.03 0.27 -0.45 0.82 -2.81 0.00 0.00 179.45 177.30 1n3k h ILE 89 N 0.00 0.85 -0.75 2.00 2.04 -0.75 -3.37 117.51 117.54 1n3k h ILE 89 Ca -0.00 -1.78 -0.72 0.00 1.00 0.00 0.00 64.86 63.35 1n3k h ILE 89 Cb 0.77 1.76 -0.08 0.00 -0.74 0.00 0.00 36.82 38.53 1n3k h ILE 89 CO 0.03 0.29 2.79 -1.20 0.00 0.00 0.00 178.15 180.07 1n3k n SER 90 N -4.60 6.86 -4.56 1.72 7.64 0.32 -4.90 113.62 116.11 1n3k n SER 90 Ca -0.14 -2.95 -0.32 0.00 1.01 0.00 0.00 58.87 56.48 1n3k n SER 90 Cb 0.40 -1.48 -0.04 0.00 -1.01 0.00 0.00 64.21 62.07 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 0.71 2.79 -0.55 1.43 2.02 -1.17 -4.75 118.70 119.19 1n3k s GLU 91 Ca 0.53 -0.30 -0.25 0.00 0.02 0.00 0.00 54.97 54.97 1n3k s GLU 91 Cb 0.15 -4.96 0.04 0.00 0.10 0.00 0.00 34.13 29.46 1n3k s GLU 91 CO -0.06 -2.99 1.00 -1.21 0.02 0.00 0.00 175.26 172.02 1n3k s GLU 92 N 6.57 3.41 0.00 1.61 2.02 -1.26 -4.86 118.70 126.18 1n3k s GLU 92 Ca 0.63 -0.07 0.00 0.00 0.02 0.00 0.00 54.97 55.55 1n3k s GLU 92 Cb -0.06 -4.03 0.00 0.00 0.10 0.00 0.00 34.13 30.14 1n3k s GLU 92 CO 0.02 -1.50 0.00 -0.25 0.02 0.00 0.00 175.26 173.55 1n3k n ASP 93 N 7.67 0.00 -0.39 -0.19 8.00 -1.26 -4.75 116.55 125.64 1n3k n ASP 93 Ca 0.04 0.00 0.08 0.00 0.71 0.00 0.00 54.79 55.62 1n3k n ASP 93 Cb 0.48 -0.20 0.33 0.00 -0.02 0.00 0.00 41.12 41.71 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 -2.17 1.50 0.00 -1.24 1.02 -1.26 -4.37 120.64 114.12 1n3k n GLU 94 Ca 0.00 -0.76 0.00 0.00 -0.02 0.00 0.00 57.16 56.38 1n3k n GLU 94 Cb 0.00 -1.31 0.00 0.00 -0.02 0.00 0.00 31.44 30.11 1n3k n GLU 94 CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59 1n3k n LEU 95 N 0.02 1.15 -3.36 -4.62 4.77 -1.26 -4.24 117.00 109.46 1n3k n LEU 95 Ca 0.13 0.32 -0.37 0.00 -0.03 0.00 0.00 56.01 56.06 1n3k n LEU 95 Cb 0.23 -0.30 -0.02 0.00 -2.33 0.00 0.00 43.42 41.00 1n3k n LEU 95 CO 0.10 -0.30 3.15 -0.67 -1.33 0.00 0.00 177.39 178.35 1n3k n ASP 96 N -1.39 7.45 -4.75 -1.43 2.03 -1.26 -4.93 116.55 112.27 1n3k n ASP 96 Ca 0.00 -2.58 -0.41 0.00 0.52 0.00 0.00 54.79 52.32 1n3k n ASP 96 Cb 0.00 -1.51 -0.05 0.00 -0.72 0.00 0.00 41.12 38.85 1n3k n ASP 96 CO 0.00 0.00 0.00 0.42 -1.92 0.00 0.00 177.20 175.70 1n3k s THR 97 N 2.54 3.87 -2.31 5.18 -4.23 -1.26 -4.93 115.64 114.49 1n3k s THR 97 Ca 0.63 1.73 0.29 0.00 -1.18 0.00 0.00 61.69 63.16 1n3k s THR 97 Cb 0.16 -4.10 0.66 0.00 1.34 0.00 0.00 72.50 70.56 1n3k s THR 97 CO -0.06 0.35 1.90 0.29 -0.54 0.00 0.00 174.62 176.56 1n3k n LYS 98 N 1.90 1.42 -3.46 3.99 4.01 -1.26 -4.82 118.16 119.94 1n3k n LYS 98 Ca 0.01 -0.64 -0.38 0.00 -0.51 0.00 0.00 58.31 56.79 1n3k n LYS 98 Cb 0.46 -1.49 -0.08 0.00 -0.51 0.00 0.00 35.03 33.41 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 -2.02 4.13 0.00 -0.35 1.43 -1.26 -5.02 118.68 115.59 1n3k s LEU 99 Ca 0.41 0.38 0.00 0.00 -1.03 0.00 0.00 54.13 53.89 1n3k s LEU 99 Cb 0.21 -2.39 0.00 0.00 0.03 0.00 0.00 46.19 44.04 1n3k s LEU 99 CO 0.35 -0.05 0.00 0.35 0.23 0.00 0.00 176.35 177.23 1n3k n THR 100 N 4.40 0.00 -2.91 5.49 -2.24 -1.26 -4.84 114.28 112.91 1n3k n THR 100 Ca -0.10 0.00 -0.44 0.00 -2.27 0.00 0.00 64.05 61.24 1n3k n THR 100 Cb 0.51 -0.59 -0.01 0.00 -2.10 0.00 0.00 70.33 68.14 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 3.82 -0.44 -0.78 1.81 -1.26 -4.84 118.95 117.26 1n3k s ARG 101 Ca 0.00 -2.09 0.08 0.00 -1.72 0.00 0.00 55.73 52.00 1n3k s ARG 101 Cb 0.00 -5.02 0.26 0.00 -0.45 0.00 0.00 34.95 29.75 1n3k s ARG 101 CO 0.00 -1.80 0.60 -0.89 -0.68 0.00 0.00 175.30 172.53 1n3k n ILE 102 N 5.21 0.06 0.01 1.52 -0.00 -1.26 -4.95 119.36 119.95 1n3k n ILE 102 Ca 0.31 -4.36 0.21 0.00 -0.00 0.00 0.00 62.75 58.91 1n3k n ILE 102 Cb 0.46 -1.77 0.71 0.00 -0.00 0.00 0.00 39.64 39.04 1n3k n ILE 102 CO 0.00 0.00 0.00 1.55 -0.00 0.00 0.00 176.55 178.10 1n3k h PRO 103 N 3.88 0.00 -0.35 0.38 0.13 -1.86 1.10 132.00 135.29 1n3k h PRO 103 Ca 0.10 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 65.20 1n3k h PRO 103 Cb 0.84 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.95 1n3k h PRO 103 CO 0.55 0.00 0.10 1.03 -0.23 0.00 0.00 178.00 179.44 1n3k h SER 104 N 0.00 0.45 0.00 1.44 0.87 -2.01 -3.39 113.55 110.91 1n3k h SER 104 Ca 0.25 -0.05 0.00 0.00 -1.23 0.00 0.00 61.79 60.76 1n3k h SER 104 Cb 1.07 -0.12 0.00 0.00 -0.44 0.00 0.00 62.40 62.91 1n3k h SER 104 CO -0.00 0.45 -0.08 0.00 -0.53 0.00 0.00 176.83 176.67 1n3k n ALA 105 N -2.48 1.81 -2.04 6.23 0.00 0.38 -5.02 120.51 119.39 1n3k n ALA 105 Ca 0.02 -0.15 -0.40 0.00 0.00 0.00 0.00 53.44 52.91 1n3k n ALA 105 Cb 0.17 0.03 -0.05 0.00 0.00 0.00 0.00 19.45 19.60 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 -1.25 4.72 -0.03 0.00 1.02 0.35 -5.05 119.74 119.50 1n3k s LYS 106 Ca -0.02 1.37 -0.03 0.00 0.02 0.00 0.00 55.97 57.32 1n3k s LYS 106 Cb 0.00 -3.32 -0.04 0.00 -0.52 0.00 0.00 37.83 33.96 1n3k s LYS 106 CO 0.03 0.40 0.12 0.15 -0.92 0.00 0.00 175.35 175.13 1n3k s LYS 107 N -0.65 3.25 0.51 1.68 -0.14 -1.26 -2.94 119.74 120.20 1n3k s LYS 107 Ca 0.42 -0.36 -0.20 0.00 -1.36 0.00 0.00 55.97 54.47 1n3k s LYS 107 Cb -0.24 -3.00 -0.10 0.00 -1.68 0.00 0.00 37.83 32.81 1n3k s LYS 107 CO 0.29 0.69 0.57 2.48 -0.76 0.00 0.00 175.35 178.62 1n3k n TYR 108 N 1.33 -0.48 -0.94 3.18 4.11 -1.26 -4.91 117.16 118.18 1n3k n TYR 108 Ca -0.14 0.50 0.08 0.00 -0.00 0.00 0.00 57.90 58.34 1n3k n TYR 108 Cb 0.53 -1.99 0.36 0.00 -0.00 0.00 0.00 39.34 38.24 1n3k n TYR 108 CO 0.00 0.00 0.00 1.63 -0.00 0.00 0.00 176.86 178.49 1n3k n LYS 109 N 0.18 4.25 0.13 -3.48 4.76 -1.26 -4.43 118.16 118.31 1n3k n LYS 109 Ca 0.11 -3.07 0.13 0.00 -2.87 0.00 0.00 58.31 52.61 1n3k n LYS 109 Cb 0.44 -2.13 0.64 0.00 -1.84 0.00 0.00 35.03 32.14 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 3.26 0.05 -3.60 4.39 3.32 -2.06 -3.40 116.42 118.37 1n3k h ASP 110 Ca 0.00 0.00 -0.51 0.00 0.02 0.00 0.00 57.03 56.54 1n3k h ASP 110 Cb 1.81 -0.01 -0.03 0.00 0.22 0.00 0.00 39.33 41.32 1n3k h ASP 110 CO 0.40 0.03 0.00 -0.63 -1.72 0.00 0.00 179.24 177.33 1n3k s ILE 111 N -5.09 4.79 -0.19 0.35 1.09 -1.26 -5.05 121.20 115.84 1n3k s ILE 111 Ca -0.05 0.72 -0.20 0.00 -1.10 0.00 0.00 60.65 60.02 1n3k s ILE 111 Cb 0.18 -3.62 -0.03 0.00 -1.06 0.00 0.00 42.46 37.93 1n3k s ILE 111 CO 0.70 -0.15 0.58 -0.63 -0.10 0.00 0.00 174.94 175.34 1n3k s ILE 112 N -1.93 5.07 -0.05 2.92 -1.09 -1.26 -5.05 121.20 119.80 1n3k s ILE 112 Ca 0.51 1.09 -0.24 0.00 -2.23 0.00 0.00 60.65 59.78 1n3k s ILE 112 Cb -0.11 -3.90 -0.04 0.00 -1.58 0.00 0.00 42.46 36.84 1n3k s ILE 112 CO 0.20 0.16 0.72 -0.13 -1.23 0.00 0.00 174.94 174.65 1n3k s ARG 113 N 1.68 4.45 0.13 2.79 3.00 -1.26 -5.05 118.95 124.69 1n3k s ARG 113 Ca 0.27 0.92 -0.26 0.00 0.00 0.00 0.00 55.73 56.67 1n3k s ARG 113 Cb -0.16 -3.44 -0.07 0.00 0.00 0.00 0.00 34.95 31.28 1n3k s ARG 113 CO 0.10 0.08 0.79 -0.65 0.00 0.00 0.00 175.30 175.62 1n3k s GLN 114 N 0.73 4.57 0.00 3.54 -0.21 -1.26 -4.96 119.66 122.07 1n3k s GLN 114 Ca 0.38 1.16 0.25 0.00 0.02 0.00 0.00 55.36 57.18 1n3k s GLN 114 Cb -0.18 -3.30 1.23 0.00 1.00 0.00 0.00 33.01 31.76 1n3k s GLN 114 CO 0.19 0.47 1.83 -0.35 -2.12 0.00 0.00 175.29 175.31 1n3k n PRO 115 N 1.99 0.30 -2.60 2.91 -0.04 -1.26 -4.58 135.00 131.72 1n3k n PRO 115 Ca -0.04 0.05 -0.41 0.00 -0.04 0.00 0.00 63.50 63.06 1n3k n PRO 115 Cb 0.49 -1.50 -0.03 0.00 -0.04 0.00 0.00 33.50 32.42 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 -2.64 6.49 -1.08 3.54 0.01 -1.26 -4.91 113.70 113.86 1n3k s SER 116 Ca 0.22 -1.45 -0.22 0.00 1.31 0.00 0.00 55.95 55.80 1n3k s SER 116 Cb 0.17 -2.55 -0.01 0.00 0.21 0.00 0.00 66.02 63.84 1n3k s SER 116 CO 0.39 -1.48 1.78 -0.70 0.41 0.00 0.00 173.24 173.64 1n3k s GLU 117 N 4.77 3.07 0.00 12.44 2.12 -1.26 -4.75 118.70 135.09 1n3k s GLU 117 Ca 0.44 -1.05 0.14 0.00 0.36 0.00 0.00 54.97 54.86 1n3k s GLU 117 Cb -0.01 -5.27 0.59 0.00 0.26 0.00 0.00 34.13 29.70 1n3k s GLU 117 CO -0.08 -3.03 1.44 0.39 -0.54 0.00 0.00 175.26 173.43 1n3k n GLU 118 N 8.63 0.01 0.02 4.30 1.02 -1.26 -1.90 120.64 131.46 1n3k n GLU 118 Ca 0.41 0.26 -0.08 0.00 -0.02 0.00 0.00 57.16 57.73 1n3k n GLU 118 Cb 0.48 -1.50 -0.06 0.00 -0.02 0.00 0.00 31.44 30.34 1n3k n GLU 118 CO 0.00 0.00 0.00 0.93 1.18 0.00 0.00 177.13 179.24 1n3k h GLU 119 N 0.00 -0.16 -0.76 3.49 5.08 -2.03 -3.30 114.58 116.91 1n3k h GLU 119 Ca 0.00 0.01 -0.04 0.00 -1.00 0.00 0.00 59.36 58.33 1n3k h GLU 119 Cb 0.23 0.04 -0.02 0.00 0.50 0.00 0.00 28.75 29.49 1n3k h GLU 119 CO 0.00 0.19 0.05 0.44 -1.00 0.00 0.00 179.01 178.70 1n3k n ILE 120 N -4.86 1.91 0.27 3.13 -5.35 -1.21 -4.27 119.36 108.97 1n3k n ILE 120 Ca -0.06 -0.97 0.16 0.00 -0.27 0.00 0.00 62.75 61.61 1n3k n ILE 120 Cb 0.21 -0.39 0.55 0.00 -1.74 0.00 0.00 39.64 38.27 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 2.41 0.00 0.00 7.28 6.09 -1.46 -2.66 117.51 129.17 1n3k h ILE 121 Ca 0.05 -0.63 0.00 0.00 -1.37 0.00 0.00 64.86 62.91 1n3k h ILE 121 Cb 1.58 1.63 0.00 0.00 0.47 0.00 0.00 36.82 40.50 1n3k h ILE 121 CO 0.38 0.00 0.00 2.29 -3.07 0.00 0.00 178.15 177.75 1n3k n LYS 122 N -3.08 0.15 0.00 2.19 2.85 -1.26 -4.16 118.16 114.86 1n3k n LYS 122 Ca 0.02 0.16 0.00 0.00 -1.05 0.00 0.00 58.31 57.44 1n3k n LYS 122 Cb 0.36 -1.69 0.00 0.00 -0.65 0.00 0.00 35.03 33.05 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 -1.95 0.19 -4.76 -5.58 4.77 -1.00 -4.92 117.00 103.75 1n3k n LEU 123 Ca 0.06 0.31 -0.41 0.00 -0.03 0.00 0.00 56.01 55.94 1n3k n LEU 123 Cb 0.37 -0.45 -0.04 0.00 -2.33 0.00 0.00 43.42 40.97 1n3k n LEU 123 CO 0.27 -0.45 0.84 0.00 -1.33 0.00 0.00 177.39 176.72 1n3k s ALA 124 N -3.12 3.43 -1.03 -1.18 0.00 -1.22 -4.99 121.76 113.64 1n3k s ALA 124 Ca 0.00 0.96 -0.04 0.00 0.00 0.00 0.00 51.96 52.89 1n3k s ALA 124 Cb 0.00 -3.37 0.29 0.00 0.00 0.00 0.00 23.12 20.05 1n3k s ALA 124 CO 0.00 -0.28 1.32 -0.35 0.00 0.00 0.00 175.76 176.45 1n3k n PRO 125 N 1.43 4.06 -2.49 0.00 -0.04 -1.26 -4.84 135.00 131.86 1n3k n PRO 125 Ca 0.00 -4.55 -0.41 0.00 -0.04 0.00 0.00 63.50 58.50 1n3k n PRO 125 Cb 0.44 -2.48 -0.04 0.00 -0.04 0.00 0.00 33.50 31.38 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 -2.50 4.55 0.60 0.54 0.04 -1.26 -5.00 135.00 131.97 1n3k s PRO 126 Ca 0.32 1.74 -0.19 0.00 0.04 0.00 0.00 61.00 62.90 1n3k s PRO 126 Cb 0.03 -3.29 -0.04 0.00 0.04 0.00 0.00 34.50 31.25 1n3k s PRO 126 CO 0.06 -0.00 1.15 -0.35 0.04 0.00 0.00 177.00 177.89 1n3k n PRO 127 N 2.68 1.13 -2.87 0.56 -0.04 -1.26 -4.97 135.00 130.24 1n3k n PRO 127 Ca 0.04 0.43 -0.40 0.00 -0.04 0.00 0.00 63.50 63.53 1n3k n PRO 127 Cb 0.46 -2.36 -0.05 0.00 -0.04 0.00 0.00 33.50 31.51 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 -2.95 4.65 0.10 0.54 2.20 -1.26 -5.02 119.74 117.99 1n3k s LYS 128 Ca 0.77 1.28 -0.30 0.00 -0.36 0.00 0.00 55.97 57.36 1n3k s LYS 128 Cb -0.41 -3.32 -0.07 0.00 -1.51 0.00 0.00 37.83 32.52 1n3k s LYS 128 CO 0.45 0.40 1.22 0.21 -0.36 0.00 0.00 175.35 177.27 1n3k s LYS 129 N -0.59 4.44 0.00 4.03 2.20 -1.26 -5.35 119.74 123.20 1n3k s LYS 129 Ca 0.40 1.83 0.31 0.00 -0.36 0.00 0.00 55.97 58.16 1n3k s LYS 129 Cb -0.23 -3.31 1.76 0.00 -1.51 0.00 0.00 37.83 34.55 1n3k s LYS 129 CO 0.28 -0.23 2.15 0.00 -0.36 0.00 0.00 175.35 177.18