#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3n1r s THR 41 N 0.00 4.18 0.64 -5.08 -4.23 -1.26 -5.01 115.64 104.88 3n1r s THR 41 Ca 0.00 0.29 -0.17 0.00 -1.18 0.00 0.00 61.69 60.62 3n1r s THR 41 Cb 0.00 -4.67 -0.05 0.00 1.34 0.00 0.00 72.50 69.12 3n1r s THR 41 CO 0.00 -1.36 0.74 -0.81 -0.54 0.00 0.00 174.62 172.65 3n1r n PRO 42 N 8.05 0.59 -1.50 3.99 -0.04 -1.26 -4.88 135.00 139.94 3n1r n PRO 42 Ca 0.02 0.24 -0.31 0.00 -0.04 0.00 0.00 63.50 63.42 3n1r n PRO 42 Cb 0.48 -1.97 0.07 0.00 -0.04 0.00 0.00 33.50 32.04 3n1r n PRO 42 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 3n1r s LEU 43 N -1.02 2.89 0.29 1.53 1.02 -0.50 -4.93 118.68 117.97 3n1r s LEU 43 Ca 0.72 1.54 0.07 0.00 0.02 0.00 0.00 54.13 56.47 3n1r s LEU 43 Cb -0.40 -4.28 -0.03 0.00 0.02 0.00 0.00 46.19 41.51 3n1r s LEU 43 CO 0.52 -1.76 0.32 0.00 0.02 0.00 0.00 176.35 175.44 3n1r s ALA 44 N -3.05 3.88 0.23 4.21 0.00 -1.26 -4.53 121.76 121.24 3n1r s ALA 44 Ca 0.60 -1.46 -0.30 0.00 0.00 0.00 0.00 51.96 50.80 3n1r s ALA 44 Cb -0.15 -1.44 -0.15 0.00 0.00 0.00 0.00 23.12 21.39 3n1r s ALA 44 CO 0.55 0.11 1.07 0.98 0.00 0.00 0.00 175.76 178.47 3n1r n TYR 45 N -1.39 1.24 -0.66 0.00 9.36 -1.26 -0.40 117.16 124.06 3n1r n TYR 45 Ca -0.05 0.69 0.00 0.00 3.32 0.00 0.00 57.90 61.87 3n1r n TYR 45 Cb 0.58 -2.26 0.00 0.00 -0.63 0.00 0.00 39.34 37.03 3n1r n TYR 45 CO 0.00 0.00 0.00 1.63 0.22 0.00 0.00 176.86 178.71 3n1r n LYS 46 N 1.24 -0.29 -2.60 2.98 4.76 -0.43 -4.96 118.16 118.86 3n1r n LYS 46 Ca 0.12 0.07 -0.33 0.00 -2.87 0.00 0.00 58.31 55.31 3n1r n LYS 46 Cb 0.28 -4.26 -0.05 0.00 -1.84 0.00 0.00 35.03 29.17 3n1r n LYS 46 CO 0.00 0.00 0.00 -1.14 -1.37 0.00 0.00 177.40 174.89 3n1r s GLN 47 N -0.98 3.98 -0.01 1.97 0.74 0.47 -4.77 119.66 121.06 3n1r s GLN 47 Ca 0.00 1.17 -0.01 0.00 0.05 0.00 0.00 55.36 56.57 3n1r s GLN 47 Cb 0.00 -2.14 0.00 0.00 1.10 0.00 0.00 33.01 31.98 3n1r s GLN 47 CO 0.00 -0.25 0.03 -0.59 -0.55 0.00 0.00 175.29 173.93 3n1r s PHE 48 N -2.22 -0.03 -0.07 1.67 -0.71 -1.26 -1.43 117.98 113.92 3n1r s PHE 48 Ca 0.63 0.09 0.04 0.00 -1.04 0.00 0.00 56.93 56.65 3n1r s PHE 48 Cb -0.12 0.00 0.00 0.00 -1.21 0.00 0.00 43.02 41.70 3n1r s PHE 48 CO 0.20 -0.02 -0.18 0.42 -1.34 0.00 0.00 175.22 174.30 3n1r s ILE 49 N 0.08 1.54 0.77 -4.49 -1.09 -0.27 -3.18 121.20 114.55 3n1r s ILE 49 Ca -0.01 -0.74 -0.13 0.00 -2.23 0.00 0.00 60.65 57.55 3n1r s ILE 49 Cb -0.01 -1.35 0.06 0.00 -1.58 0.00 0.00 42.46 39.58 3n1r s ILE 49 CO -0.00 0.44 1.15 -2.16 -1.23 0.00 0.00 174.94 173.14 3n1r s PRO 50 N 0.35 2.02 -0.18 2.79 0.04 -1.26 -0.81 135.00 137.95 3n1r s PRO 50 Ca -0.12 1.53 -0.05 0.00 0.04 0.00 0.00 61.00 62.39 3n1r s PRO 50 Cb -0.15 -1.84 -0.20 0.00 0.04 0.00 0.00 34.50 32.35 3n1r s PRO 50 CO 0.05 -1.88 2.97 -1.71 0.04 0.00 0.00 177.00 176.47 3n1r n ASN 51 N -3.17 4.63 -3.42 6.66 5.15 -1.19 -4.77 115.26 119.14 3n1r n ASN 51 Ca 0.12 -2.32 -0.18 0.00 -0.60 0.00 0.00 54.58 51.60 3n1r n ASN 51 Cb 0.51 -1.18 -0.07 0.00 -0.53 0.00 0.00 39.78 38.51 3n1r n ASN 51 CO 0.00 0.00 0.00 0.68 1.40 0.00 0.00 177.26 179.34 3n1r s VAL 52 N 1.56 0.00 0.22 3.44 -7.23 -1.26 -5.10 120.40 112.03 3n1r s VAL 52 Ca 0.55 -1.91 -0.30 0.00 -1.81 0.00 0.00 61.98 58.50 3n1r s VAL 52 Cb 0.24 -2.53 -0.09 0.00 0.56 0.00 0.00 36.38 34.57 3n1r s VAL 52 CO -0.01 0.00 1.29 0.00 -0.31 0.00 0.00 175.10 176.08 3n1r s ALA 53 N -3.44 3.51 0.30 1.32 0.00 -1.26 -4.91 121.76 117.28 3n1r s ALA 53 Ca 0.38 1.10 -0.00 0.00 0.00 0.00 0.00 51.96 53.45 3n1r s ALA 53 Cb 0.02 -3.47 0.69 0.00 0.00 0.00 0.00 23.12 20.36 3n1r s ALA 53 CO 0.25 -0.52 1.57 1.49 0.00 0.00 0.00 175.76 178.55 3n1r h GLU 54 N 5.08 0.01 -0.01 0.00 4.81 -1.96 -1.40 114.58 121.10 3n1r h GLU 54 Ca -0.45 -0.00 0.00 0.00 -0.13 0.00 0.00 59.36 58.78 3n1r h GLU 54 Cb 1.22 -0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.59 3n1r h GLU 54 CO 0.75 0.00 -0.08 1.63 -0.73 0.00 0.00 179.01 180.59 3n1r n LYS 55 N -5.52 1.28 -0.94 1.92 5.02 -1.26 -1.63 118.16 117.04 3n1r n LYS 55 Ca 0.22 -0.68 -0.30 0.00 -2.02 0.00 0.00 58.31 55.53 3n1r n LYS 55 Cb 0.70 -1.49 0.16 0.00 -0.02 0.00 0.00 35.03 34.39 3n1r n LYS 55 CO 0.00 0.00 0.00 0.95 -0.52 0.00 0.00 177.40 177.83 3n1r s THR 56 N -2.19 2.48 0.35 -0.18 -4.23 -0.53 -3.43 115.64 107.91 3n1r s THR 56 Ca 0.34 0.15 0.14 0.00 -1.18 0.00 0.00 61.69 61.14 3n1r s THR 56 Cb 0.20 -2.42 0.10 0.00 1.34 0.00 0.00 72.50 71.72 3n1r s THR 56 CO 0.40 -0.20 1.82 0.25 -0.54 0.00 0.00 174.62 176.35 3n1r h LEU 57 N -1.78 0.00 0.00 4.79 5.85 -1.89 -2.20 115.31 120.08 3n1r h LEU 57 Ca -0.49 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.23 3n1r h LEU 57 Cb 1.28 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.31 3n1r h LEU 57 CO 0.49 0.37 0.00 0.61 -0.34 0.00 0.00 178.44 179.58 3n1r n GLY 58 N -0.37 -0.96 0.00 3.75 0.00 -1.26 -4.62 105.19 101.72 3n1r n GLY 58 Ca -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 46.02 45.98 3n1r n GLY 58 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3n1r n ALA 59 N -0.56 0.00 0.82 4.61 0.00 -0.88 -4.87 120.51 119.63 3n1r n ALA 59 Ca 0.03 0.00 0.09 0.00 0.00 0.00 0.00 53.44 53.56 3n1r n ALA 59 Cb 0.01 0.00 -0.12 0.00 0.00 0.00 0.00 19.45 19.34 3n1r n ALA 59 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 3n1r n SER 60 N 0.00 0.86 0.00 0.00 7.64 -0.64 -4.58 113.62 116.90 3n1r n SER 60 Ca 0.00 -0.85 0.00 0.00 1.01 0.00 0.00 58.87 59.03 3n1r n SER 60 Cb 0.00 1.11 0.00 0.00 -1.01 0.00 0.00 64.21 64.31 3n1r n SER 60 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 3n1r n GLY 61 N 1.45 -1.81 3.81 0.23 0.00 -0.89 -3.70 105.19 104.27 3n1r n GLY 61 Ca 0.03 -1.77 -0.35 0.00 0.00 0.00 0.00 46.02 43.93 3n1r n GLY 61 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3n1r s ARG 62 N 0.00 4.31 0.33 1.61 0.52 -1.22 -4.19 118.95 120.31 3n1r s ARG 62 Ca 0.00 1.01 -0.29 0.00 -0.52 0.00 0.00 55.73 55.93 3n1r s ARG 62 Cb 0.00 -2.69 -0.12 0.00 0.52 0.00 0.00 34.95 32.66 3n1r s ARG 62 CO 0.00 0.27 1.46 0.98 0.02 0.00 0.00 175.30 178.02 3n1r n TYR 63 N 0.32 2.70 -0.00 -0.53 9.36 -1.26 -4.92 117.16 122.83 3n1r n TYR 63 Ca 0.01 0.43 0.02 0.00 3.32 0.00 0.00 57.90 61.68 3n1r n TYR 63 Cb 0.51 -2.51 -0.04 0.00 -0.63 0.00 0.00 39.34 36.67 3n1r n TYR 63 CO 0.00 0.00 0.00 0.39 0.22 0.00 0.00 176.86 177.47 3n1r n GLU 64 N 1.04 0.42 0.00 2.98 1.02 -1.26 -5.09 120.64 119.74 3n1r n GLU 64 Ca 0.05 -0.05 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 3n1r n GLU 64 Cb 0.37 -1.14 0.00 0.00 -0.02 0.00 0.00 31.44 30.65 3n1r n GLU 64 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3n1r n GLY 65 N 2.22 4.05 3.64 0.62 0.00 -1.26 -5.07 105.19 109.39 3n1r n GLY 65 Ca -0.02 -0.85 -0.66 0.00 0.00 0.00 0.00 46.02 44.50 3n1r n GLY 65 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3n1r n LYS 66 N 0.00 0.00 -3.14 1.61 4.81 -1.26 -4.76 118.16 115.41 3n1r n LYS 66 Ca 0.00 0.00 -0.38 0.00 -0.87 0.00 0.00 58.31 57.06 3n1r n LYS 66 Cb 0.00 -1.47 -0.06 0.00 0.02 0.00 0.00 35.03 33.52 3n1r n LYS 66 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 3n1r s ILE 67 N 2.55 4.58 0.29 3.15 1.01 -0.52 -5.01 121.20 127.25 3n1r s ILE 67 Ca 1.01 1.39 0.11 0.00 0.00 0.00 0.00 60.65 63.15 3n1r s ILE 67 Cb -1.44 -3.97 -0.05 0.00 0.01 0.00 0.00 42.46 37.01 3n1r s ILE 67 CO 0.77 0.46 -0.09 -0.89 0.00 0.00 0.00 174.94 175.19 3n1r s THR 68 N -1.22 2.87 0.25 2.92 2.01 -1.26 -4.86 115.64 116.35 3n1r s THR 68 Ca 0.34 -2.15 -0.03 0.00 0.31 0.00 0.00 61.69 60.17 3n1r s THR 68 Cb -0.20 -2.59 0.23 0.00 0.01 0.00 0.00 72.50 69.94 3n1r s THR 68 CO 0.22 -0.36 1.75 -0.09 -0.69 0.00 0.00 174.62 175.46 3n1r h ARG 69 N 2.05 0.55 0.10 4.92 9.65 -1.99 -3.04 114.38 126.62 3n1r h ARG 69 Ca -0.42 -0.03 -0.34 0.00 -1.10 0.00 0.00 59.98 58.09 3n1r h ARG 69 Cb 1.25 -0.12 -0.02 0.00 -1.39 0.00 0.00 29.97 29.69 3n1r h ARG 69 CO 0.61 0.36 -1.85 -2.95 2.80 0.00 0.00 179.97 178.94 3n1r h ASN 70 N 0.56 0.32 -3.25 -3.80 7.08 -2.01 -3.46 115.58 111.02 3n1r h ASN 70 Ca 0.43 -0.66 -0.56 0.00 -3.08 0.00 0.00 56.30 52.43 3n1r h ASN 70 Cb 0.61 -0.10 0.19 0.00 -2.08 0.00 0.00 38.32 36.94 3n1r h ASN 70 CO -0.36 1.59 -0.40 -1.54 -2.08 0.00 0.00 177.43 174.63 3n1r n SER 71 N -3.37 -1.24 -0.03 6.14 3.41 -1.15 -4.87 113.62 112.52 3n1r n SER 71 Ca -0.26 0.57 -0.03 0.00 -0.26 0.00 0.00 58.87 58.89 3n1r n SER 71 Cb 1.05 -1.22 0.21 0.00 -0.26 0.00 0.00 64.21 63.99 3n1r n SER 71 CO 0.00 0.00 0.00 -0.33 -0.16 0.00 0.00 175.04 174.55 3n1r h GLU 72 N -0.49 0.59 -0.13 4.33 4.39 -1.93 -2.24 114.58 119.10 3n1r h GLU 72 Ca -0.45 -0.18 0.04 0.00 0.34 0.00 0.00 59.36 59.11 3n1r h GLU 72 Cb 1.34 -0.06 -0.01 0.00 -0.10 0.00 0.00 28.75 29.93 3n1r h GLU 72 CO 0.42 0.69 0.13 0.00 -1.16 0.00 0.00 179.01 179.09 3n1r h ARG 73 N 0.54 0.00 -0.74 2.33 3.08 -1.90 -2.46 114.38 115.24 3n1r h ARG 73 Ca 0.10 0.00 0.21 0.00 0.07 0.00 0.00 59.98 60.36 3n1r h ARG 73 Cb 0.52 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.54 3n1r h ARG 73 CO 0.03 0.00 0.55 0.35 -1.07 0.00 0.00 179.97 179.83 3n1r h PHE 74 N 0.00 0.00 0.00 3.04 3.57 -1.58 0.54 116.94 122.51 3n1r h PHE 74 Ca 0.06 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.56 3n1r h PHE 74 Cb 0.32 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.06 3n1r h PHE 74 CO 0.00 0.00 0.00 1.63 -2.23 0.00 0.00 178.31 177.71 3n1r n LYS 75 N -4.25 0.05 0.17 1.11 5.02 -0.93 -1.65 118.16 117.68 3n1r n LYS 75 Ca 0.15 0.21 0.04 0.00 -2.02 0.00 0.00 58.31 56.68 3n1r n LYS 75 Cb 0.82 -1.50 0.21 0.00 -0.02 0.00 0.00 35.03 34.54 3n1r n LYS 75 CO 0.00 0.00 0.00 0.93 -0.52 0.00 0.00 177.40 177.81 3n1r h GLU 76 N 0.00 0.00 -6.48 1.97 5.08 -0.11 -3.43 114.58 111.60 3n1r h GLU 76 Ca 0.00 0.00 -0.53 0.00 -1.00 0.00 0.00 59.36 57.83 3n1r h GLU 76 Cb 0.25 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.48 3n1r h GLU 76 CO 0.00 0.44 0.39 -0.51 -1.00 0.00 0.00 179.01 178.33 3n1r s LEU 77 N -6.81 4.42 0.05 1.33 1.43 -0.66 -4.56 118.68 113.89 3n1r s LEU 77 Ca 0.02 1.76 0.08 0.00 -1.03 0.00 0.00 54.13 54.95 3n1r s LEU 77 Cb 0.10 -3.58 -0.03 0.00 0.03 0.00 0.00 46.19 42.71 3n1r s LEU 77 CO 0.71 -0.21 -0.21 0.42 0.23 0.00 0.00 176.35 177.29 3n1r s THR 78 N 0.59 1.70 0.18 5.49 -4.23 -0.53 -4.87 115.64 113.97 3n1r s THR 78 Ca 0.51 -1.26 -0.30 0.00 -1.18 0.00 0.00 61.69 59.46 3n1r s THR 78 Cb -0.23 -1.48 -0.08 0.00 1.34 0.00 0.00 72.50 72.05 3n1r s THR 78 CO 0.29 0.18 1.10 -2.16 -0.54 0.00 0.00 174.62 173.49 3n1r s PRO 79 N -1.28 4.59 -0.30 3.99 0.04 -1.26 -2.52 135.00 138.27 3n1r s PRO 79 Ca 0.08 1.72 -0.19 0.00 0.04 0.00 0.00 61.00 62.64 3n1r s PRO 79 Cb -0.09 -3.27 -0.01 0.00 0.04 0.00 0.00 34.50 31.16 3n1r s PRO 79 CO 0.02 0.08 0.57 1.21 0.04 0.00 0.00 177.00 178.92 3n1r s ASN 80 N -0.14 6.45 -0.21 6.66 3.84 0.15 -4.94 114.94 126.75 3n1r s ASN 80 Ca 0.49 0.38 0.15 0.00 0.21 0.00 0.00 52.86 54.09 3n1r s ASN 80 Cb -0.29 -2.30 0.57 0.00 -0.55 0.00 0.00 41.25 38.67 3n1r s ASN 80 CO 0.35 -0.42 1.49 -1.22 -2.79 0.00 0.00 177.10 174.51 3n1r n TYR 81 N 5.75 1.18 -1.60 0.43 4.01 -1.26 -4.73 117.16 120.94 3n1r n TYR 81 Ca -0.03 -0.99 -0.52 0.00 -0.16 0.00 0.00 57.90 56.20 3n1r n TYR 81 Cb 0.49 -0.39 -0.06 0.00 -0.31 0.00 0.00 39.34 39.07 3n1r n TYR 81 CO 0.00 0.00 0.00 -1.71 -0.46 0.00 0.00 176.86 174.69 3n1r n ASN 82 N -0.49 2.63 0.29 7.72 2.85 -1.26 -4.83 115.26 122.17 3n1r n ASN 82 Ca 0.25 0.78 0.19 0.00 -0.11 0.00 0.00 54.58 55.69 3n1r n ASN 82 Cb 0.98 -1.26 0.88 0.00 1.24 0.00 0.00 39.78 41.62 3n1r n ASN 82 CO 0.00 0.00 0.00 -0.65 -2.11 0.00 0.00 177.26 174.50 3n1r h PRO 83 N 9.91 0.00 -0.12 1.20 0.11 -2.04 -2.23 132.00 138.84 3n1r h PRO 83 Ca -0.40 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.71 3n1r h PRO 83 Cb 1.30 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.41 3n1r h PRO 83 CO 0.98 0.00 0.00 -0.25 -0.21 0.00 0.00 178.00 178.52 3n1r n ASP 84 N -3.02 1.11 -4.13 -2.05 8.00 -1.26 -4.79 116.55 110.41 3n1r n ASP 84 Ca -0.01 -1.64 -0.27 0.00 0.71 0.00 0.00 54.79 53.58 3n1r n ASP 84 Cb 0.20 -0.07 -0.16 0.00 -0.02 0.00 0.00 41.12 41.06 3n1r n ASP 84 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 3n1r s ILE 85 N -1.85 1.53 -0.25 0.53 1.01 -0.84 -3.67 121.20 117.66 3n1r s ILE 85 Ca 0.30 -0.74 -0.13 0.00 0.00 0.00 0.00 60.65 60.08 3n1r s ILE 85 Cb 0.15 -1.34 -0.05 0.00 0.01 0.00 0.00 42.46 41.24 3n1r s ILE 85 CO 0.24 0.44 0.26 -0.63 0.00 0.00 0.00 174.94 175.24 3n1r s ILE 86 N 0.30 5.28 -0.38 2.92 1.01 -0.02 -4.86 121.20 125.46 3n1r s ILE 86 Ca -0.11 0.36 -0.09 0.00 0.00 0.00 0.00 60.65 60.81 3n1r s ILE 86 Cb -0.15 -3.59 0.05 0.00 0.01 0.00 0.00 42.46 38.78 3n1r s ILE 86 CO 0.04 0.27 0.19 -0.36 0.00 0.00 0.00 174.94 175.08 3n1r s PHE 87 N 1.48 3.28 0.09 3.97 0.08 -1.26 -0.21 117.98 125.40 3n1r s PHE 87 Ca 0.11 -1.27 -0.21 0.00 0.12 0.00 0.00 56.93 55.68 3n1r s PHE 87 Cb -0.15 -2.54 -0.06 0.00 -0.57 0.00 0.00 43.02 39.70 3n1r s PHE 87 CO 0.08 -0.73 1.36 -0.22 -0.10 0.00 0.00 175.22 175.60 3n1r h LYS 88 N 8.36 -0.14 -5.70 0.44 3.64 -1.71 -3.46 116.57 117.99 3n1r h LYS 88 Ca -0.24 0.01 -0.33 0.00 -1.27 0.00 0.00 60.65 58.82 3n1r h LYS 88 Cb 1.09 0.03 0.15 0.00 -0.41 0.00 0.00 32.23 33.10 3n1r h LYS 88 CO 0.67 -0.09 -0.81 -3.47 -2.27 0.00 0.00 179.45 173.48 3n1r n ASP 89 N -4.45 -3.02 0.24 4.20 2.03 -1.26 -4.87 116.55 109.40 3n1r n ASP 89 Ca -0.01 -0.69 0.16 0.00 0.52 0.00 0.00 54.79 54.77 3n1r n ASP 89 Cb 0.20 -4.89 0.65 0.00 -0.72 0.00 0.00 41.12 36.35 3n1r n ASP 89 CO 0.00 0.00 0.00 1.05 -1.92 0.00 0.00 177.20 176.33 3n1r h GLU 90 N -1.71 0.00 -0.10 -0.67 9.09 -1.90 -1.59 114.58 117.69 3n1r h GLU 90 Ca -0.60 0.00 -0.13 0.00 0.05 0.00 0.00 59.36 58.67 3n1r h GLU 90 Cb 1.34 0.00 -0.01 0.00 -1.65 0.00 0.00 28.75 28.43 3n1r h GLU 90 CO 0.50 0.00 -0.53 0.93 0.05 0.00 0.00 179.01 179.96 3n1r h GLU 91 N 0.00 0.29 -1.66 1.06 3.07 -1.99 -3.47 114.58 111.89 3n1r h GLU 91 Ca 0.00 -0.17 -0.37 0.00 -0.50 0.00 0.00 59.36 58.32 3n1r h GLU 91 Cb 0.44 0.02 -0.09 0.00 -0.84 0.00 0.00 28.75 28.28 3n1r h GLU 91 CO 0.00 0.75 -0.40 0.09 -1.40 0.00 0.00 179.01 178.05 3n1r n ASN 92 N -3.94 -5.27 -0.02 1.42 3.02 -0.60 -4.85 115.26 105.02 3n1r n ASN 92 Ca -0.02 0.24 0.07 0.00 -0.03 0.00 0.00 54.58 54.84 3n1r n ASN 92 Cb 0.57 -4.37 -0.16 0.00 -0.61 0.00 0.00 39.78 35.21 3n1r n ASN 92 CO 0.00 0.00 0.00 0.35 -2.62 0.00 0.00 177.26 174.99 3n1r n THR 93 N -3.16 0.33 -0.72 3.41 -2.24 -1.26 -4.96 114.28 105.67 3n1r n THR 93 Ca -0.20 -0.58 0.00 0.00 -2.27 0.00 0.00 64.05 61.00 3n1r n THR 93 Cb 0.63 -0.12 0.00 0.00 -2.10 0.00 0.00 70.33 68.74 3n1r n THR 93 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3n1r n GLY 94 N 1.35 0.77 0.35 3.38 0.00 -1.26 -4.94 105.19 104.85 3n1r n GLY 94 Ca -0.10 0.00 0.15 0.00 0.00 0.00 0.00 46.02 46.07 3n1r n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3n1r h ALA 95 N 0.00 1.72 -0.67 4.61 0.00 -1.93 -1.94 119.26 121.06 3n1r h ALA 95 Ca 0.00 0.10 0.13 0.00 0.00 0.00 0.00 54.91 55.14 3n1r h ALA 95 Cb 0.00 -0.05 -0.10 0.00 0.00 0.00 0.00 17.79 17.65 3n1r h ALA 95 CO 0.00 -0.13 0.15 -0.44 0.00 0.00 0.00 179.25 178.83 3n1r h ASP 96 N 0.70 0.01 0.82 0.00 3.32 -1.92 -0.82 116.42 118.52 3n1r h ASP 96 Ca 0.61 0.13 0.00 0.00 0.02 0.00 0.00 57.03 57.78 3n1r h ASP 96 Cb 1.02 0.17 0.00 0.00 0.22 0.00 0.00 39.33 40.75 3n1r h ASP 96 CO -0.42 -0.01 0.00 0.03 -1.72 0.00 0.00 179.24 177.12 3n1r h ARG 97 N 0.27 0.00 -6.27 3.56 3.08 -1.64 -3.39 114.38 109.99 3n1r h ARG 97 Ca 0.36 0.00 -0.57 0.00 0.07 0.00 0.00 59.98 59.84 3n1r h ARG 97 Cb 0.58 0.00 -0.05 0.00 0.08 0.00 0.00 29.97 30.58 3n1r h ARG 97 CO -0.46 0.00 0.90 -0.51 -1.07 0.00 0.00 179.97 178.83 3n1r s LEU 98 N -5.50 3.98 0.23 3.04 1.43 -0.31 0.32 118.68 121.87 3n1r s LEU 98 Ca 0.02 1.27 -0.15 0.00 -1.03 0.00 0.00 54.13 54.23 3n1r s LEU 98 Cb 0.09 -3.54 0.01 0.00 0.03 0.00 0.00 46.19 42.78 3n1r s LEU 98 CO 0.47 -0.91 0.51 0.00 0.23 0.00 0.00 176.35 176.65 3n1r s MET 99 N 3.78 1.50 0.98 1.70 0.23 -1.05 -3.87 119.30 122.56 3n1r s MET 99 Ca 0.51 -1.08 -0.14 0.00 -1.03 0.00 0.00 55.69 53.96 3n1r s MET 99 Cb -0.16 0.50 0.18 0.00 -1.53 0.00 0.00 34.83 33.82 3n1r s MET 99 CO 0.17 -0.63 1.15 0.95 -2.03 0.00 0.00 175.02 174.63 3n1r s THR 100 N -3.95 1.93 0.12 3.16 -4.23 -0.79 -1.45 115.64 110.43 3n1r s THR 100 Ca 0.16 0.00 -0.14 0.00 -1.18 0.00 0.00 61.69 60.52 3n1r s THR 100 Cb -0.01 -2.71 -0.04 0.00 1.34 0.00 0.00 72.50 71.08 3n1r s THR 100 CO 0.04 0.00 1.51 -0.61 -0.54 0.00 0.00 174.62 175.02 3n1r h GLN 101 N -1.75 0.72 -0.67 3.99 5.75 -1.92 -0.73 115.11 120.50 3n1r h GLN 101 Ca -0.49 -0.29 -0.06 0.00 -0.15 0.00 0.00 58.65 57.66 3n1r h GLN 101 Cb 1.31 -0.04 -0.03 0.00 1.07 0.00 0.00 27.48 29.80 3n1r h GLN 101 CO 0.54 0.89 0.18 -0.09 -2.65 0.00 0.00 178.83 177.69 3n1r h ARG 102 N 0.52 1.05 -0.70 1.69 2.43 -1.93 0.96 114.38 118.41 3n1r h ARG 102 Ca 0.09 -0.24 -0.03 0.00 -0.81 0.00 0.00 59.98 58.98 3n1r h ARG 102 Cb 0.63 -0.14 -0.03 0.00 -0.42 0.00 0.00 29.97 30.01 3n1r h ARG 102 CO 0.04 0.93 0.30 0.00 -1.51 0.00 0.00 179.97 179.74 3n1r h LYS 104 N 0.98 -0.88 -0.56 0.00 3.64 -0.60 -1.68 116.57 117.47 3n1r h LYS 104 Ca 0.24 0.06 0.11 0.00 -1.27 0.00 0.00 60.65 59.78 3n1r h LYS 104 Cb 0.17 0.20 -0.11 0.00 -0.41 0.00 0.00 32.23 32.08 3n1r h LYS 104 CO -0.02 -0.59 -0.25 -0.44 -2.27 0.00 0.00 179.45 175.87 3n1r h ASP 105 N -0.92 -0.89 0.19 4.20 3.32 -0.45 0.41 116.42 122.28 3n1r h ASP 105 Ca -0.04 0.20 -0.14 0.00 0.02 0.00 0.00 57.03 57.07 3n1r h ASP 105 Cb 0.82 0.48 -0.01 0.00 0.22 0.00 0.00 39.33 40.84 3n1r h ASP 105 CO -0.10 -0.27 -0.51 0.11 -1.72 0.00 0.00 179.24 176.75 3n1r h LYS 106 N -0.12 0.36 -0.42 3.56 1.79 -1.26 -2.17 116.57 118.32 3n1r h LYS 106 Ca 0.25 -0.21 -0.10 0.00 -2.18 0.00 0.00 60.65 58.41 3n1r h LYS 106 Cb 0.51 0.02 -0.01 0.00 -1.58 0.00 0.00 32.23 31.16 3n1r h LYS 106 CO -0.63 0.78 -0.14 1.25 -1.08 0.00 0.00 179.45 179.64 3n1r h LEU 107 N 0.29 0.84 -0.54 2.94 5.85 -0.07 -0.38 115.31 124.24 3n1r h LEU 107 Ca 0.01 -0.38 -0.06 0.00 0.84 0.00 0.00 57.88 58.29 3n1r h LEU 107 Cb 0.99 -0.23 -0.02 0.00 0.37 0.00 0.00 40.66 41.77 3n1r h LEU 107 CO 0.08 1.03 0.08 0.78 -0.34 0.00 0.00 178.44 180.08 3n1r h ASN 108 N 0.65 0.86 -0.60 1.25 2.35 -0.85 0.23 115.58 119.47 3n1r h ASN 108 Ca 0.10 -0.26 0.02 0.00 -0.55 0.00 0.00 56.30 55.61 3n1r h ASN 108 Cb 0.68 -0.23 -0.04 0.00 0.05 0.00 0.00 38.32 38.79 3n1r h ASN 108 CO 0.05 0.90 0.37 0.00 -1.65 0.00 0.00 177.43 177.10 3n1r h ALA 109 N 0.99 0.77 -0.87 -0.83 0.00 -1.23 -2.30 119.26 115.79 3n1r h ALA 109 Ca 0.16 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 55.02 3n1r h ALA 109 Cb 0.41 -0.20 -0.04 0.00 0.00 0.00 0.00 17.79 17.96 3n1r h ALA 109 CO 0.01 0.13 0.43 1.25 0.00 0.00 0.00 179.25 181.07 3n1r h LEU 110 N 0.75 1.13 -0.52 0.00 5.85 -0.50 -2.23 115.31 119.78 3n1r h LEU 110 Ca 0.24 -0.13 0.10 0.00 0.84 0.00 0.00 57.88 58.92 3n1r h LEU 110 Cb -0.01 -0.29 -0.08 0.00 0.37 0.00 0.00 40.66 40.65 3n1r h LEU 110 CO -0.09 0.94 0.07 0.00 -0.34 0.00 0.00 178.44 179.03 3n1r h ALA 111 N 1.23 0.57 0.54 1.25 0.00 -0.04 -0.89 119.26 121.92 3n1r h ALA 111 Ca 0.30 0.13 -0.02 0.00 0.00 0.00 0.00 54.91 55.32 3n1r h ALA 111 Cb 0.10 0.19 -0.00 0.00 0.00 0.00 0.00 17.79 18.07 3n1r h ALA 111 CO -0.04 -0.33 -0.33 0.82 0.00 0.00 0.00 179.25 179.37 3n1r h ILE 112 N 0.20 0.33 0.00 0.00 2.04 -0.89 -2.96 117.51 116.22 3n1r h ILE 112 Ca 0.27 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 66.12 3n1r h ILE 112 Cb 0.38 0.33 -0.00 0.00 -0.74 0.00 0.00 36.82 36.79 3n1r h ILE 112 CO -0.38 0.00 -0.04 0.77 0.00 0.00 0.00 178.15 178.50 3n1r h SER 113 N -0.82 0.00 0.05 1.72 4.64 -1.07 -2.31 113.55 115.75 3n1r h SER 113 Ca -0.06 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.25 3n1r h SER 113 Cb 0.67 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.76 3n1r h SER 113 CO 0.07 0.04 -0.02 0.58 -0.87 0.00 0.00 176.83 176.63 3n1r h VAL 114 N 0.00 1.25 0.50 0.95 2.07 -1.05 -1.58 116.25 118.39 3n1r h VAL 114 Ca -0.00 -1.04 -0.01 0.00 0.82 0.00 0.00 66.70 66.46 3n1r h VAL 114 Cb 0.39 1.94 -0.02 0.00 -1.52 0.00 0.00 31.29 32.08 3n1r h VAL 114 CO 0.01 0.26 -0.42 0.24 0.02 0.00 0.00 177.57 177.67 3n1r h MET 115 N -0.53 -0.88 -0.98 1.57 2.86 -1.29 -0.35 114.93 115.33 3n1r h MET 115 Ca -0.01 0.06 0.29 0.00 -2.06 0.00 0.00 59.70 57.98 3n1r h MET 115 Cb 0.47 0.20 -0.14 0.00 0.06 0.00 0.00 31.60 32.19 3n1r h MET 115 CO 0.01 -0.59 0.52 -0.91 1.06 0.00 0.00 176.91 177.00 3n1r h ASN 116 N -0.92 0.46 -0.17 1.22 2.35 -1.51 -0.55 115.58 116.47 3n1r h ASN 116 Ca -0.05 0.18 -0.15 0.00 -0.55 0.00 0.00 56.30 55.72 3n1r h ASN 116 Cb 0.79 0.14 0.00 0.00 0.05 0.00 0.00 38.32 39.30 3n1r h ASN 116 CO -0.02 -0.09 -0.49 -0.61 -1.65 0.00 0.00 177.43 174.58 3n1r h GLN 117 N 0.36 0.63 -2.61 0.81 5.75 -0.60 -3.38 115.11 116.06 3n1r h GLN 117 Ca 0.68 -0.45 -0.60 0.00 -0.15 0.00 0.00 58.65 58.13 3n1r h GLN 117 Cb 1.47 0.07 -0.39 0.00 1.07 0.00 0.00 27.48 29.71 3n1r h GLN 117 CO -0.58 1.07 -0.84 -1.58 -2.65 0.00 0.00 178.83 174.25 3n1r s TRP 118 N -3.90 1.84 0.28 3.99 0.51 -0.20 -5.10 118.94 116.37 3n1r s TRP 118 Ca -0.12 -2.60 -0.29 0.00 -2.12 0.00 0.00 56.10 50.96 3n1r s TRP 118 Cb 0.07 -1.49 -0.13 0.00 -0.81 0.00 0.00 33.47 31.11 3n1r s TRP 118 CO 0.84 -0.74 1.25 -2.30 -0.51 0.00 0.00 176.95 175.49 3n1r n PRO 119 N 2.67 1.83 0.00 4.98 -0.02 -0.31 -0.97 135.00 143.17 3n1r n PRO 119 Ca 0.25 0.64 0.00 0.00 -2.02 0.00 0.00 63.50 62.38 3n1r n PRO 119 Cb 0.43 -2.19 0.00 0.00 -0.02 0.00 0.00 33.50 31.72 3n1r n PRO 119 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3n1r n GLY 120 N 1.42 3.07 3.85 -1.23 0.00 -1.26 -5.04 105.19 105.99 3n1r n GLY 120 Ca 0.09 -0.53 -0.35 0.00 0.00 0.00 0.00 46.02 45.23 3n1r n GLY 120 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3n1r s VAL 121 N -1.79 4.82 0.32 1.61 1.01 -0.14 -5.08 120.40 121.15 3n1r s VAL 121 Ca 0.00 0.84 0.06 0.00 0.00 0.00 0.00 61.98 62.88 3n1r s VAL 121 Cb 0.00 -3.72 -0.06 0.00 0.00 0.00 0.00 36.38 32.59 3n1r s VAL 121 CO 0.00 0.16 0.00 -0.54 0.00 0.00 0.00 175.10 174.72 3n1r s LYS 122 N -2.17 1.68 0.33 2.72 1.02 -1.26 -4.05 119.74 118.01 3n1r s LYS 122 Ca 0.41 -1.90 -0.27 0.00 0.02 0.00 0.00 55.97 54.23 3n1r s LYS 122 Cb -0.14 -1.15 -0.09 0.00 -0.52 0.00 0.00 37.83 35.93 3n1r s LYS 122 CO 0.20 -0.07 1.06 -1.17 -0.92 0.00 0.00 175.35 174.45 3n1r s LEU 123 N -3.52 4.37 -0.06 3.17 2.96 -1.24 -1.00 118.68 123.37 3n1r s LEU 123 Ca 0.33 2.13 0.01 0.00 -0.22 0.00 0.00 54.13 56.38 3n1r s LEU 123 Cb 0.07 -3.88 0.02 0.00 0.50 0.00 0.00 46.19 42.90 3n1r s LEU 123 CO 0.15 -0.27 -0.07 -0.60 -1.32 0.00 0.00 176.35 174.24 3n1r s ARG 124 N -1.90 1.16 -0.27 1.98 3.52 -0.14 -0.84 118.95 122.45 3n1r s ARG 124 Ca 0.50 -0.21 -0.10 0.00 -0.13 0.00 0.00 55.73 55.79 3n1r s ARG 124 Cb -0.27 -1.09 -0.05 0.00 -1.56 0.00 0.00 34.95 31.98 3n1r s ARG 124 CO 0.34 -0.07 0.17 0.08 -0.81 0.00 0.00 175.30 175.01 3n1r s VAL 125 N 0.96 5.19 -0.12 7.11 1.01 0.71 -0.29 120.40 134.96 3n1r s VAL 125 Ca -0.10 0.13 0.10 0.00 0.00 0.00 0.00 61.98 62.11 3n1r s VAL 125 Cb -0.15 -3.46 -0.24 0.00 0.00 0.00 0.00 36.38 32.54 3n1r s VAL 125 CO 0.00 0.27 0.36 0.35 0.00 0.00 0.00 175.10 176.08 3n1r n THR 126 N 4.99 1.56 -3.73 3.92 -2.24 -0.17 -1.98 114.28 116.64 3n1r n THR 126 Ca -0.14 -0.77 -0.16 0.00 -2.27 0.00 0.00 64.05 60.70 3n1r n THR 126 Cb 0.52 -1.01 -0.16 0.00 -2.10 0.00 0.00 70.33 67.58 3n1r n THR 126 CO 0.00 0.00 0.00 -0.70 -0.57 0.00 0.00 175.07 173.80 3n1r s GLU 127 N -2.55 -0.00 0.00 -0.78 2.56 -1.17 -4.72 118.70 112.03 3n1r s GLU 127 Ca -0.12 0.34 0.00 0.00 0.00 0.00 0.00 54.97 55.19 3n1r s GLU 127 Cb 0.07 -0.29 0.00 0.00 2.00 0.00 0.00 34.13 35.92 3n1r s GLU 127 CO 0.80 -0.22 0.00 0.41 -0.56 0.00 0.00 175.26 175.69 3n1r n GLY 128 N 4.59 1.51 3.71 -1.50 0.00 -1.26 -1.32 105.19 110.92 3n1r n GLY 128 Ca -0.19 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.41 3n1r n GLY 128 CO 0.00 0.00 0.00 0.86 0.00 0.00 0.00 173.32 174.18 3n1r s TRP 129 N 3.76 3.23 -0.26 1.61 -0.00 -1.25 -4.78 118.94 121.25 3n1r s TRP 129 Ca 0.00 0.97 -0.13 0.00 -0.00 0.00 0.00 56.10 56.94 3n1r s TRP 129 Cb 0.00 -3.66 -0.04 0.00 -0.00 0.00 0.00 33.47 29.77 3n1r s TRP 129 CO 0.00 -2.30 0.29 0.34 -0.00 0.00 0.00 176.95 175.28 3n1r s ASP 130 N 1.16 6.19 -0.11 5.86 2.15 -0.81 -4.55 116.67 126.56 3n1r s ASP 130 Ca 0.64 0.21 0.16 0.00 0.43 0.00 0.00 52.55 53.99 3n1r s ASP 130 Cb -0.36 -2.17 -0.23 0.00 -0.30 0.00 0.00 42.92 39.86 3n1r s ASP 130 CO 0.30 -0.09 0.18 1.21 -0.17 0.00 0.00 175.17 176.60 3n1r n GLU 131 N 4.97 1.03 0.13 4.34 2.13 -1.26 -4.59 120.64 127.38 3n1r n GLU 131 Ca -0.11 -0.07 0.00 0.00 0.66 0.00 0.00 57.16 57.65 3n1r n GLU 131 Cb 0.51 -1.42 0.29 0.00 0.27 0.00 0.00 31.44 31.09 3n1r n GLU 131 CO 0.00 0.00 0.00 -0.44 -0.41 0.00 0.00 177.13 176.28 3n1r h ASP 132 N 0.00 0.14 -0.13 4.31 3.32 -2.01 -3.47 116.42 118.57 3n1r h ASP 132 Ca -0.28 -0.05 0.00 0.00 0.02 0.00 0.00 57.03 56.72 3n1r h ASP 132 Cb 1.56 -0.04 0.00 0.00 0.22 0.00 0.00 39.33 41.07 3n1r h ASP 132 CO 0.02 0.51 0.00 0.61 -1.72 0.00 0.00 179.24 178.65 3n1r n GLY 133 N -0.34 0.58 2.14 2.75 0.00 -1.26 -4.98 105.19 104.07 3n1r n GLY 133 Ca -0.02 -0.78 -0.24 0.00 0.00 0.00 0.00 46.02 44.98 3n1r n GLY 133 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 173.32 170.93 3n1r n HIS 134 N -3.53 2.91 -5.12 1.61 1.44 -1.26 -4.90 115.22 106.37 3n1r n HIS 134 Ca 0.00 -2.03 -0.29 0.00 -2.01 0.00 0.00 57.72 53.39 3n1r n HIS 134 Cb 0.46 -0.98 -0.16 0.00 0.12 0.00 0.00 29.99 29.42 3n1r n HIS 134 CO 0.00 0.00 0.00 -1.01 -2.81 0.00 0.00 176.34 172.52 3n1r s HIS 135 N -3.39 2.12 0.39 -1.40 3.76 -1.26 -5.11 115.29 110.40 3n1r s HIS 135 Ca 0.57 -0.53 -0.23 0.00 -0.15 0.00 0.00 55.06 54.72 3n1r s HIS 135 Cb 0.48 -1.38 -0.14 0.00 1.11 0.00 0.00 32.58 32.64 3n1r s HIS 135 CO 0.08 -0.13 0.36 0.43 -0.85 0.00 0.00 174.74 174.63 3n1r n SER 136 N 2.80 -1.69 -4.58 1.40 7.64 -1.26 -4.75 113.62 113.18 3n1r n SER 136 Ca -0.17 0.90 -0.45 0.00 1.01 0.00 0.00 58.87 60.15 3n1r n SER 136 Cb 0.52 -1.01 -0.02 0.00 -1.01 0.00 0.00 64.21 62.70 3n1r n SER 136 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 3n1r n GLU 137 N 0.94 1.25 -2.20 1.43 1.02 -1.26 -2.78 120.64 119.04 3n1r n GLU 137 Ca 0.12 0.44 -0.04 0.00 -0.02 0.00 0.00 57.16 57.66 3n1r n GLU 137 Cb 0.38 -1.82 0.00 0.00 -0.02 0.00 0.00 31.44 29.99 3n1r n GLU 137 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 3n1r n GLU 138 N 0.94 -0.56 -3.04 3.49 1.02 -1.26 -5.04 120.64 116.18 3n1r n GLU 138 Ca 0.11 0.19 -0.36 0.00 -0.02 0.00 0.00 57.16 57.07 3n1r n GLU 138 Cb 0.30 -3.77 -0.06 0.00 -0.02 0.00 0.00 31.44 27.89 3n1r n GLU 138 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 3n1r s SER 139 N -2.87 7.13 0.00 1.62 0.15 -1.12 -4.92 113.70 113.69 3n1r s SER 139 Ca 0.02 1.50 0.17 0.00 0.70 0.00 0.00 55.95 58.35 3n1r s SER 139 Cb -0.01 -2.45 0.86 0.00 -1.71 0.00 0.00 66.02 62.71 3n1r s SER 139 CO 0.03 0.02 1.51 0.18 1.20 0.00 0.00 173.24 176.18 3n1r n LEU 140 N 0.74 0.00 0.06 3.45 4.77 -1.26 -2.33 117.00 122.43 3n1r n LEU 140 Ca -0.02 0.30 -0.01 0.00 -0.03 0.00 0.00 56.01 56.25 3n1r n LEU 140 Cb 0.51 -0.30 0.28 0.00 -2.33 0.00 0.00 43.42 41.58 3n1r n LEU 140 CO 0.43 -0.13 0.79 0.45 -1.33 0.00 0.00 177.39 177.61 3n1r h HIS 141 N 0.00 0.39 0.00 -1.77 3.86 -1.87 -1.67 115.15 114.10 3n1r h HIS 141 Ca 0.00 -0.07 0.00 0.00 -1.16 0.00 0.00 60.37 59.14 3n1r h HIS 141 Cb 0.17 -0.10 0.00 0.00 1.06 0.00 0.00 27.41 28.54 3n1r h HIS 141 CO 0.00 0.56 0.00 1.88 0.86 0.00 0.00 177.93 181.23 3n1r h TYR 142 N 0.33 0.00 -0.04 2.45 0.05 -1.71 -2.10 116.97 115.94 3n1r h TYR 142 Ca 0.06 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.84 3n1r h TYR 142 Cb 0.56 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.30 3n1r h TYR 142 CO 0.01 0.00 0.00 0.39 -1.05 0.00 0.00 178.16 177.51 3n1r n GLU 143 N -2.60 0.62 -1.84 4.88 1.02 -1.10 -1.44 120.64 120.18 3n1r n GLU 143 Ca 0.00 -1.18 -0.05 0.00 -0.02 0.00 0.00 57.16 55.91 3n1r n GLU 143 Cb 0.17 -1.20 -0.01 0.00 -0.02 0.00 0.00 31.44 30.39 3n1r n GLU 143 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3n1r n GLY 144 N 0.56 0.32 0.35 0.62 0.00 -1.11 -4.73 105.19 101.20 3n1r n GLY 144 Ca 0.06 -0.72 0.04 0.00 0.00 0.00 0.00 46.02 45.41 3n1r n GLY 144 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3n1r n ARG 145 N -1.85 0.39 -3.88 1.61 1.74 -0.65 -1.88 116.66 112.14 3n1r n ARG 145 Ca -0.06 -1.08 -0.11 0.00 -0.77 0.00 0.00 57.85 55.83 3n1r n ARG 145 Cb 0.44 -1.17 -0.12 0.00 -1.02 0.00 0.00 32.46 30.60 3n1r n ARG 145 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3n1r s ALA 146 N -0.74 -0.17 0.03 7.54 0.00 -1.14 -1.37 121.76 125.91 3n1r s ALA 146 Ca 0.11 -0.05 0.01 0.00 0.00 0.00 0.00 51.96 52.03 3n1r s ALA 146 Cb 0.07 -0.01 -0.02 0.00 0.00 0.00 0.00 23.12 23.16 3n1r s ALA 146 CO 0.11 -0.11 -0.06 0.14 0.00 0.00 0.00 175.76 175.83 3n1r s VAL 147 N -0.68 0.40 -0.15 0.00 -7.23 -0.02 -4.46 120.40 108.25 3n1r s VAL 147 Ca -0.08 -1.01 -0.04 0.00 -1.81 0.00 0.00 61.98 59.04 3n1r s VAL 147 Cb -0.05 -0.49 -0.03 0.00 0.56 0.00 0.00 36.38 36.37 3n1r s VAL 147 CO 0.00 -0.41 -0.01 -1.81 -0.31 0.00 0.00 175.10 172.56 3n1r s ASP 148 N -1.52 5.01 0.11 4.85 1.01 -0.44 -1.21 116.67 124.48 3n1r s ASP 148 Ca -0.12 -0.06 0.05 0.00 0.71 0.00 0.00 52.55 53.13 3n1r s ASP 148 Cb -0.10 -1.78 -0.04 0.00 1.01 0.00 0.00 42.92 42.01 3n1r s ASP 148 CO -0.00 0.19 -0.12 0.27 0.21 0.00 0.00 175.17 175.72 3n1r s ILE 149 N 0.23 1.14 0.24 0.77 -4.36 0.82 -1.00 121.20 119.05 3n1r s ILE 149 Ca -0.01 -1.64 0.04 0.00 -0.26 0.00 0.00 60.65 58.77 3n1r s ILE 149 Cb -0.13 -1.41 -0.01 0.00 1.25 0.00 0.00 42.46 42.15 3n1r s ILE 149 CO 0.02 -0.46 0.13 0.35 0.24 0.00 0.00 174.94 175.23 3n1r n THR 150 N 0.62 0.00 -2.44 8.37 -2.24 0.60 -1.36 114.28 117.83 3n1r n THR 150 Ca -0.16 -1.56 -0.28 0.00 -2.27 0.00 0.00 64.05 59.78 3n1r n THR 150 Cb 0.57 0.65 0.00 0.00 -2.10 0.00 0.00 70.33 69.46 3n1r n THR 150 CO 0.00 0.00 0.00 0.42 -0.57 0.00 0.00 175.07 174.92 3n1r s THR 151 N -2.68 4.82 -0.55 4.28 -4.23 -1.26 -0.97 115.64 115.05 3n1r s THR 151 Ca 0.19 0.36 0.20 0.00 -1.18 0.00 0.00 61.69 61.26 3n1r s THR 151 Cb 0.01 -3.85 0.20 0.00 1.34 0.00 0.00 72.50 70.20 3n1r s THR 151 CO 0.13 -0.91 1.62 -1.54 -0.54 0.00 0.00 174.62 173.37 3n1r n SER 152 N -2.39 0.49 -0.51 3.99 3.41 -0.17 -2.25 113.62 116.19 3n1r n SER 152 Ca 0.02 0.65 0.08 0.00 -0.26 0.00 0.00 58.87 59.36 3n1r n SER 152 Cb 0.55 -0.74 0.03 0.00 -0.26 0.00 0.00 64.21 63.79 3n1r n SER 152 CO 0.00 0.00 0.00 -0.90 -0.16 0.00 0.00 175.04 173.98 3n1r n ASP 153 N -2.07 1.99 -2.05 4.04 5.75 -1.26 -4.99 116.55 117.97 3n1r n ASP 153 Ca 0.02 -1.50 -0.21 0.00 -0.01 0.00 0.00 54.79 53.09 3n1r n ASP 153 Cb 0.17 0.26 -0.04 0.00 -1.03 0.00 0.00 41.12 40.48 3n1r n ASP 153 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 3n1r n ARG 154 N 0.37 -1.56 -2.13 0.11 1.74 -0.95 -4.91 116.66 109.32 3n1r n ARG 154 Ca 0.08 1.08 -0.35 0.00 -0.77 0.00 0.00 57.85 57.89 3n1r n ARG 154 Cb 0.38 -5.62 -0.04 0.00 -1.02 0.00 0.00 32.46 26.16 3n1r n ARG 154 CO 0.00 0.00 0.00 0.34 -1.52 0.00 0.00 177.63 176.45 3n1r s ASP 155 N -2.35 5.41 0.26 0.55 -1.08 -1.26 -4.83 116.67 113.36 3n1r s ASP 155 Ca 0.00 -0.17 0.12 0.00 -0.52 0.00 0.00 52.55 51.98 3n1r s ASP 155 Cb 0.00 -2.54 0.64 0.00 -1.46 0.00 0.00 42.92 39.56 3n1r s ASP 155 CO 0.00 -2.38 1.27 0.54 0.52 0.00 0.00 175.17 175.12 3n1r n ARG 156 N 9.09 0.08 0.16 4.34 1.74 -1.26 -1.03 116.66 129.77 3n1r n ARG 156 Ca 0.25 0.53 0.04 0.00 -0.77 0.00 0.00 57.85 57.90 3n1r n ARG 156 Cb 0.50 -1.98 0.13 0.00 -1.02 0.00 0.00 32.46 30.10 3n1r n ARG 156 CO 0.00 0.00 0.00 0.77 -1.52 0.00 0.00 177.63 176.88 3n1r h SER 157 N 0.00 0.00 0.80 0.55 0.02 -1.94 -3.21 113.55 109.77 3n1r h SER 157 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 3n1r h SER 157 Cb 0.43 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.97 3n1r h SER 157 CO 0.00 0.46 -0.30 0.29 -1.14 0.00 0.00 176.83 176.15 3n1r n LYS 158 N -3.31 0.06 -0.12 3.45 5.02 -0.20 -4.26 118.16 118.80 3n1r n LYS 158 Ca 0.01 0.03 -0.07 0.00 -2.02 0.00 0.00 58.31 56.26 3n1r n LYS 158 Cb 0.66 -1.55 0.01 0.00 -0.02 0.00 0.00 35.03 34.14 3n1r n LYS 158 CO 0.00 0.00 0.00 1.88 -0.52 0.00 0.00 177.40 178.76 3n1r h TYR 159 N 0.00 0.40 -1.00 2.13 -1.99 -1.68 0.46 116.97 115.29 3n1r h TYR 159 Ca 0.00 0.01 0.16 0.00 2.00 0.00 0.00 58.73 60.91 3n1r h TYR 159 Cb 0.55 -0.12 -0.09 0.00 2.00 0.00 0.00 36.73 39.06 3n1r h TYR 159 CO 0.00 0.23 0.62 0.78 -0.00 0.00 0.00 178.16 179.78 3n1r h GLY 160 N 0.44 1.67 1.64 3.88 0.00 -1.80 -0.06 103.07 108.83 3n1r h GLY 160 Ca 0.16 -0.38 -0.27 0.00 0.00 0.00 0.00 47.33 46.84 3n1r h GLY 160 CO -0.09 0.03 -1.23 1.98 0.00 0.00 0.00 176.54 177.23 3n1r h MET 161 N 0.83 0.27 -0.91 4.80 1.85 -1.50 -1.31 114.93 118.97 3n1r h MET 161 Ca 0.54 -0.46 0.06 0.00 -0.61 0.00 0.00 59.70 59.24 3n1r h MET 161 Cb 0.75 0.17 -0.06 0.00 0.43 0.00 0.00 31.60 32.88 3n1r h MET 161 CO -0.32 1.21 0.57 1.25 -0.40 0.00 0.00 176.91 179.23 3n1r h LEU 162 N 0.08 0.90 -0.81 3.39 5.85 0.11 -1.13 115.31 123.69 3n1r h LEU 162 Ca -0.13 0.02 -0.04 0.00 0.84 0.00 0.00 57.88 58.57 3n1r h LEU 162 Cb 1.96 -0.17 -0.04 0.00 0.37 0.00 0.00 40.66 42.78 3n1r h LEU 162 CO 0.20 0.57 0.36 0.00 -0.34 0.00 0.00 178.44 179.23 3n1r h ALA 163 N 1.42 1.05 -0.70 1.25 0.00 -1.08 -0.96 119.26 120.25 3n1r h ALA 163 Ca 0.40 -0.18 -0.03 0.00 0.00 0.00 0.00 54.91 55.09 3n1r h ALA 163 Cb 0.18 -0.32 -0.03 0.00 0.00 0.00 0.00 17.79 17.62 3n1r h ALA 163 CO -0.18 0.65 0.29 -0.09 0.00 0.00 0.00 179.25 179.93 3n1r h ARG 164 N 1.17 1.02 -0.27 0.00 9.65 -1.21 -1.23 114.38 123.50 3n1r h ARG 164 Ca 0.27 -0.16 -0.13 0.00 -1.10 0.00 0.00 59.98 58.86 3n1r h ARG 164 Cb 0.17 -0.18 -0.01 0.00 -1.39 0.00 0.00 29.97 28.56 3n1r h ARG 164 CO -0.03 0.81 -0.37 -0.07 2.80 0.00 0.00 179.97 183.12 3n1r h LEU 165 N 1.00 0.65 -1.13 3.80 3.38 -0.81 -1.87 115.31 120.32 3n1r h LEU 165 Ca 0.24 -0.28 -0.06 0.00 0.09 0.00 0.00 57.88 57.88 3n1r h LEU 165 Cb 0.16 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 40.72 3n1r h LEU 165 CO -0.02 0.95 0.01 0.00 0.09 0.00 0.00 178.44 179.47 3n1r h ALA 166 N 1.08 1.29 -0.41 1.53 0.00 -0.64 0.49 119.26 122.59 3n1r h ALA 166 Ca 0.05 -0.22 -0.06 0.00 0.00 0.00 0.00 54.91 54.68 3n1r h ALA 166 Cb 0.87 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.48 3n1r h ALA 166 CO 0.07 0.48 0.02 0.28 0.00 0.00 0.00 179.25 180.11 3n1r h VAL 167 N 0.59 1.26 0.00 0.00 2.07 -0.93 -2.17 116.25 117.07 3n1r h VAL 167 Ca 0.12 -0.99 0.00 0.00 0.82 0.00 0.00 66.70 66.66 3n1r h VAL 167 Cb 0.36 1.08 0.00 0.00 -1.52 0.00 0.00 31.29 31.21 3n1r h VAL 167 CO 0.01 0.34 0.00 -0.33 0.02 0.00 0.00 177.57 177.61 3n1r h GLU 168 N 0.56 0.00 0.00 1.57 5.08 -0.89 -2.19 114.58 118.70 3n1r h GLU 168 Ca 0.12 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.48 3n1r h GLU 168 Cb 0.46 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.71 3n1r h GLU 168 CO 0.02 0.00 0.00 0.00 -1.00 0.00 0.00 179.01 178.03 3n1r n ALA 169 N -2.04 1.78 0.00 3.43 0.00 0.17 -4.90 120.51 118.94 3n1r n ALA 169 Ca 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3n1r n ALA 169 Cb 0.49 -1.30 0.00 0.00 0.00 0.00 0.00 19.45 18.64 3n1r n ALA 169 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3n1r n GLY 170 N 0.25 1.02 3.75 0.00 0.00 -0.82 -4.69 105.19 104.69 3n1r n GLY 170 Ca 0.04 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.64 3n1r n GLY 170 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3n1r s PHE 171 N -2.00 2.83 0.06 1.61 0.08 -0.83 -4.90 117.98 114.82 3n1r s PHE 171 Ca 0.00 0.82 0.22 0.00 0.12 0.00 0.00 56.93 58.09 3n1r s PHE 171 Cb 0.00 -4.01 0.72 0.00 -0.57 0.00 0.00 43.02 39.16 3n1r s PHE 171 CO 0.00 -3.40 1.74 -0.44 -0.10 0.00 0.00 175.22 173.02 3n1r h ASP 172 N 5.01 0.00 -3.14 1.36 3.32 -1.55 -3.42 116.42 118.00 3n1r h ASP 172 Ca -0.47 0.00 -0.19 0.00 0.02 0.00 0.00 57.03 56.40 3n1r h ASP 172 Cb 1.22 0.00 -0.30 0.00 0.22 0.00 0.00 39.33 40.47 3n1r h ASP 172 CO 0.80 0.27 -0.47 0.86 -1.72 0.00 0.00 179.24 178.98 3n1r s TRP 173 N -3.50 -0.42 -0.06 4.55 -0.00 -0.76 -4.27 118.94 114.48 3n1r s TRP 173 Ca 0.01 0.95 0.06 0.00 -0.00 0.00 0.00 56.10 57.12 3n1r s TRP 173 Cb 0.10 0.06 -0.01 0.00 -0.00 0.00 0.00 33.47 33.62 3n1r s TRP 173 CO 0.66 -0.30 -0.23 0.08 -0.00 0.00 0.00 176.95 177.16 3n1r s VAL 174 N 1.71 2.22 -0.10 5.86 1.01 0.01 -1.34 120.40 129.76 3n1r s VAL 174 Ca -0.06 -1.01 -0.04 0.00 0.00 0.00 0.00 61.98 60.87 3n1r s VAL 174 Cb -0.11 -1.81 0.05 0.00 0.00 0.00 0.00 36.38 34.51 3n1r s VAL 174 CO -0.09 0.57 0.22 -0.47 0.00 0.00 0.00 175.10 175.32 3n1r s TYR 175 N -0.22 -0.30 -1.17 5.22 5.04 0.76 -1.12 117.35 125.56 3n1r s TYR 175 Ca -0.01 0.77 -0.15 0.00 -2.44 0.00 0.00 57.07 55.24 3n1r s TYR 175 Cb -0.13 -0.08 -0.06 0.00 0.35 0.00 0.00 41.96 42.04 3n1r s TYR 175 CO 0.03 -0.28 2.23 0.98 -1.34 0.00 0.00 175.55 177.17 3n1r n TYR 176 N 4.89 2.44 -0.36 4.97 4.19 -0.52 -0.48 117.16 132.29 3n1r n TYR 176 Ca -0.14 -2.44 0.00 0.00 3.31 0.00 0.00 57.90 58.64 3n1r n TYR 176 Cb 0.51 -2.11 0.15 0.00 0.49 0.00 0.00 39.34 38.38 3n1r n TYR 176 CO 0.00 0.00 0.00 1.49 0.91 0.00 0.00 176.86 179.26 3n1r h GLU 177 N 6.52 1.22 -4.28 2.98 4.81 -1.86 -1.14 114.58 122.82 3n1r h GLU 177 Ca 0.56 -0.07 -0.17 0.00 -0.13 0.00 0.00 59.36 59.54 3n1r h GLU 177 Cb 0.51 -0.27 -0.14 0.00 0.63 0.00 0.00 28.75 29.48 3n1r h GLU 177 CO 1.82 0.81 -0.51 0.45 -0.73 0.00 0.00 179.01 180.85 3n1r s SER 178 N -6.05 0.15 0.28 1.04 0.15 -1.12 -4.80 113.70 103.35 3n1r s SER 178 Ca -0.13 -1.17 0.25 0.00 0.70 0.00 0.00 55.95 55.61 3n1r s SER 178 Cb 0.19 0.39 0.94 0.00 -1.71 0.00 0.00 66.02 65.83 3n1r s SER 178 CO 0.81 -0.85 1.75 0.11 1.20 0.00 0.00 173.24 176.27 3n1r h LYS 179 N 2.64 0.00 -0.45 5.44 1.57 -2.00 -3.16 116.57 120.60 3n1r h LYS 179 Ca -0.34 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.44 3n1r h LYS 179 Cb 1.23 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.54 3n1r h LYS 179 CO 0.52 0.00 0.00 0.00 -0.57 0.00 0.00 179.45 179.40 3n1r n ALA 180 N -1.82 2.34 0.00 3.86 0.00 -1.26 -4.88 120.51 118.75 3n1r n ALA 180 Ca 0.03 -1.10 0.00 0.00 0.00 0.00 0.00 53.44 52.37 3n1r n ALA 180 Cb 0.31 -0.72 0.00 0.00 0.00 0.00 0.00 19.45 19.04 3n1r n ALA 180 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 177.50 175.11 3n1r n HIS 181 N 1.20 0.00 -3.70 0.00 1.44 -1.19 -4.85 115.22 108.12 3n1r n HIS 181 Ca 0.18 0.00 -0.36 0.00 -2.01 0.00 0.00 57.72 55.52 3n1r n HIS 181 Cb 0.53 0.00 -0.07 0.00 0.12 0.00 0.00 29.99 30.58 3n1r n HIS 181 CO 0.00 0.00 0.00 0.42 -2.81 0.00 0.00 176.34 173.95 3n1r s ILE 182 N -2.00 5.37 -0.20 0.61 -1.09 -0.46 -2.79 121.20 120.64 3n1r s ILE 182 Ca 0.00 0.38 -0.10 0.00 -2.23 0.00 0.00 60.65 58.69 3n1r s ILE 182 Cb 0.00 -3.52 -0.05 0.00 -1.58 0.00 0.00 42.46 37.31 3n1r s ILE 182 CO 0.00 0.50 0.15 -2.28 -1.23 0.00 0.00 174.94 172.08 3n1r s HIS 183 N -0.26 3.41 0.03 3.97 5.65 0.37 -0.13 115.29 128.34 3n1r s HIS 183 Ca 0.15 0.36 0.03 0.00 0.25 0.00 0.00 55.06 55.84 3n1r s HIS 183 Cb -0.13 -2.19 -0.02 0.00 -1.18 0.00 0.00 32.58 29.07 3n1r s HIS 183 CO 0.03 0.27 -0.10 0.00 -0.65 0.00 0.00 174.74 174.30 3n1r s SER 185 N -1.17 0.10 0.09 0.00 1.04 -0.45 -0.84 113.70 112.47 3n1r s SER 185 Ca -0.03 -0.89 0.04 0.00 0.48 0.00 0.00 55.95 55.55 3n1r s SER 185 Cb -0.08 0.39 -0.03 0.00 0.10 0.00 0.00 66.02 66.40 3n1r s SER 185 CO 0.01 -0.84 -0.12 0.68 0.98 0.00 0.00 173.24 173.95 3n1r s VAL 186 N -3.96 1.04 0.87 5.02 -7.23 -0.48 -1.44 120.40 114.22 3n1r s VAL 186 Ca 0.16 -1.51 -0.14 0.00 -1.81 0.00 0.00 61.98 58.68 3n1r s VAL 186 Cb 0.04 -1.25 0.03 0.00 0.56 0.00 0.00 36.38 35.76 3n1r s VAL 186 CO -0.02 -0.42 0.59 0.29 -0.31 0.00 0.00 175.10 175.24 3n1r n LYS 187 N 0.84 -0.08 -3.38 4.82 5.02 -1.24 -4.88 118.16 119.26 3n1r n LYS 187 Ca -0.18 0.03 -0.34 0.00 -2.02 0.00 0.00 58.31 55.80 3n1r n LYS 187 Cb 0.56 -1.96 -0.06 0.00 -0.02 0.00 0.00 35.03 33.55 3n1r n LYS 187 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3n1r s ALA 188 N -2.24 3.57 -0.19 7.82 0.00 -1.25 -4.89 121.76 124.58 3n1r s ALA 188 Ca 0.62 -0.17 0.02 0.00 0.00 0.00 0.00 51.96 52.42 3n1r s ALA 188 Cb -0.26 -2.50 0.01 0.00 0.00 0.00 0.00 23.12 20.38 3n1r s ALA 188 CO 0.62 0.47 0.55 0.39 0.00 0.00 0.00 175.76 177.79