FMO DATABASE

FMODB ID: Q1GRY

Calculation Name: 1R8I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R8I

Chain ID: A

ChEMBL ID:

UniProt ID: Q9L6G5

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	187
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1872359.683092
FMO2-HF: Nuclear repulsion	1796316.753955
FMO2-HF: Total energy	-76042.929137
FMO2-MP2: Total energy	-76255.702616

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:32:THR)

Summations of interaction energy for fragment #1(A:32:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.503	1.847	0.048	-1.548	-1.85	0.005

Interaction energy analysis for fragmet #1(A:32:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.015

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	34	LEU	0	-0.037	-0.007	3.229	-2.542	0.669	0.049	-1.541	-1.720	0.005
4	A	35	ILE	0	0.038	0.011	4.510	-0.574	-0.435	-0.001	-0.007	-0.130	0.000
5	A	36	LYS	1	0.822	0.909	5.615	1.910	1.910	0.000	0.000	0.000	0.000
6	A	37	GLN	0	0.019	-0.009	6.340	0.426	0.426	0.000	0.000	0.000	0.000
7	A	38	GLY	0	0.011	0.018	9.281	0.147	0.147	0.000	0.000	0.000	0.000
8	A	39	GLU	-1	-0.818	-0.890	10.253	-1.163	-1.163	0.000	0.000	0.000	0.000
9	A	40	GLN	0	-0.011	-0.004	10.360	0.221	0.221	0.000	0.000	0.000	0.000
10	A	41	LEU	0	0.016	0.010	12.979	0.092	0.092	0.000	0.000	0.000	0.000
11	A	42	GLU	-1	-0.804	-0.890	14.923	-0.215	-0.215	0.000	0.000	0.000	0.000
12	A	43	GLN	0	-0.036	-0.038	13.121	0.085	0.085	0.000	0.000	0.000	0.000
13	A	44	MET	0	-0.052	-0.003	15.128	0.056	0.056	0.000	0.000	0.000	0.000
14	A	45	ALA	0	0.035	0.019	19.439	0.035	0.035	0.000	0.000	0.000	0.000
15	A	46	GLN	0	-0.047	-0.028	20.024	0.001	0.001	0.000	0.000	0.000	0.000
16	A	47	GLN	0	0.015	0.001	19.234	0.040	0.040	0.000	0.000	0.000	0.000
17	A	48	LEU	0	0.012	0.018	23.265	0.020	0.020	0.000	0.000	0.000	0.000
18	A	49	GLU	-1	-0.790	-0.862	25.686	-0.107	-0.107	0.000	0.000	0.000	0.000
19	A	50	GLN	0	-0.039	-0.015	25.306	0.004	0.004	0.000	0.000	0.000	0.000
20	A	51	LEU	0	-0.013	-0.010	26.202	0.013	0.013	0.000	0.000	0.000	0.000
21	A	52	LYS	1	0.854	0.900	29.378	0.122	0.122	0.000	0.000	0.000	0.000
22	A	53	SER	0	0.008	0.006	31.388	0.009	0.009	0.000	0.000	0.000	0.000
23	A	54	GLN	0	-0.034	-0.013	29.506	0.014	0.014	0.000	0.000	0.000	0.000
24	A	55	LEU	0	0.032	0.020	33.422	0.008	0.008	0.000	0.000	0.000	0.000
25	A	56	GLU	-1	-0.769	-0.857	35.256	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	57	THR	0	-0.058	-0.038	36.386	0.006	0.006	0.000	0.000	0.000	0.000
27	A	58	GLN	0	-0.067	-0.050	35.454	0.004	0.004	0.000	0.000	0.000	0.000
28	A	59	LYS	1	0.845	0.919	39.290	0.070	0.070	0.000	0.000	0.000	0.000
29	A	60	ASN	0	-0.035	-0.041	41.311	0.007	0.007	0.000	0.000	0.000	0.000
30	A	61	MET	0	-0.014	0.001	40.077	0.004	0.004	0.000	0.000	0.000	0.000
31	A	62	TYR	0	0.016	-0.030	43.307	0.004	0.004	0.000	0.000	0.000	0.000
32	A	63	GLU	-1	-0.759	-0.848	45.058	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	64	SER	0	-0.037	-0.009	46.951	0.003	0.003	0.000	0.000	0.000	0.000
34	A	65	MET	0	-0.057	0.007	44.864	0.003	0.003	0.000	0.000	0.000	0.000
35	A	66	ALA	0	0.030	0.009	49.168	0.002	0.002	0.000	0.000	0.000	0.000
36	A	67	LYS	1	0.797	0.896	49.582	0.047	0.047	0.000	0.000	0.000	0.000
37	A	68	THR	0	-0.047	-0.045	52.080	0.001	0.001	0.000	0.000	0.000	0.000
38	A	69	THR	0	0.000	0.008	52.609	0.001	0.001	0.000	0.000	0.000	0.000
39	A	70	ASN	0	-0.055	-0.035	54.873	0.002	0.002	0.000	0.000	0.000	0.000
40	A	71	LEU	0	0.014	0.016	54.698	0.001	0.001	0.000	0.000	0.000	0.000
41	A	72	GLY	0	-0.007	-0.003	58.099	0.001	0.001	0.000	0.000	0.000	0.000
42	A	73	ASP	-1	-0.935	-0.964	60.517	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	74	LEU	0	-0.060	-0.045	59.128	0.000	0.000	0.000	0.000	0.000	0.000
44	A	75	LEU	0	-0.034	-0.003	57.832	0.000	0.000	0.000	0.000	0.000	0.000
45	A	76	GLY	0	0.035	0.031	61.937	0.001	0.001	0.000	0.000	0.000	0.000
46	A	77	THR	0	0.030	-0.005	65.779	0.000	0.000	0.000	0.000	0.000	0.000
47	A	78	SER	0	-0.051	-0.033	68.451	0.000	0.000	0.000	0.000	0.000	0.000
48	A	79	THR	0	-0.004	0.007	64.305	0.000	0.000	0.000	0.000	0.000	0.000
49	A	80	ASN	0	-0.065	-0.021	64.778	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	81	THR	0	0.007	0.003	65.699	0.000	0.000	0.000	0.000	0.000	0.000
51	A	82	LEU	0	-0.009	-0.002	66.113	0.000	0.000	0.000	0.000	0.000	0.000
52	A	83	ALA	0	0.028	0.030	61.628	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	84	ASN	0	0.024	0.006	61.053	0.000	0.000	0.000	0.000	0.000	0.000
54	A	85	ASN	0	0.011	-0.020	57.825	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	86	LEU	0	-0.005	0.000	53.422	0.000	0.000	0.000	0.000	0.000	0.000
56	A	87	PRO	0	-0.033	0.009	51.887	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	88	ASP	-1	-0.832	-0.916	49.085	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	89	ASN	0	0.021	0.005	47.050	0.001	0.001	0.000	0.000	0.000	0.000
59	A	90	TRP	0	-0.008	-0.009	42.908	0.000	0.000	0.000	0.000	0.000	0.000
60	A	91	LYS	1	0.875	0.948	45.850	0.035	0.035	0.000	0.000	0.000	0.000
61	A	92	GLU	-1	-0.910	-0.954	42.972	-0.051	-0.051	0.000	0.000	0.000	0.000
62	A	93	VAL	0	0.021	0.012	42.004	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	94	TYR	0	-0.070	-0.057	42.729	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	95	SER	0	-0.002	-0.010	42.099	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	96	ASP	-1	-0.854	-0.923	38.033	-0.068	-0.068	0.000	0.000	0.000	0.000
66	A	97	ALA	0	-0.047	-0.023	38.749	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	98	MET	0	-0.075	-0.024	40.933	0.001	0.001	0.000	0.000	0.000	0.000
68	A	99	ASN	0	-0.043	-0.025	37.078	0.003	0.003	0.000	0.000	0.000	0.000
69	A	100	SER	0	-0.051	-0.030	35.598	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	101	SER	0	-0.001	0.010	32.007	0.002	0.002	0.000	0.000	0.000	0.000
71	A	102	SER	0	-0.086	-0.048	32.868	0.000	0.000	0.000	0.000	0.000	0.000
72	A	103	SER	0	-0.026	-0.018	34.892	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	104	VAL	0	-0.018	-0.002	34.775	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	105	THR	0	-0.011	-0.022	37.234	0.005	0.005	0.000	0.000	0.000	0.000
75	A	106	PRO	0	0.000	-0.003	40.532	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	107	SER	0	0.035	0.028	39.917	0.000	0.000	0.000	0.000	0.000	0.000
77	A	108	VAL	0	0.072	0.012	41.640	0.003	0.003	0.000	0.000	0.000	0.000
78	A	109	ASN	0	0.060	0.022	40.958	0.004	0.004	0.000	0.000	0.000	0.000
79	A	110	SER	0	-0.013	0.013	43.490	0.002	0.002	0.000	0.000	0.000	0.000
80	A	111	MET	0	-0.063	-0.018	45.517	0.002	0.002	0.000	0.000	0.000	0.000
81	A	112	MET	0	0.055	0.027	47.246	0.003	0.003	0.000	0.000	0.000	0.000
82	A	113	GLY	0	-0.046	-0.031	49.195	0.001	0.001	0.000	0.000	0.000	0.000
83	A	114	GLN	0	-0.009	-0.004	46.574	0.000	0.000	0.000	0.000	0.000	0.000
84	A	115	PHE	0	0.054	0.024	43.723	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	116	ASN	0	-0.014	-0.033	45.699	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	117	ALA	0	0.016	0.025	48.316	0.001	0.001	0.000	0.000	0.000	0.000
87	A	118	GLU	-1	-0.745	-0.863	50.094	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	119	VAL	0	-0.110	-0.049	46.528	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	120	ASP	-1	-0.869	-0.929	49.912	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	121	ASP	-1	-0.946	-0.967	52.497	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	122	MET	0	-0.035	-0.012	54.697	0.000	0.000	0.000	0.000	0.000	0.000
92	A	123	THR	0	0.050	0.035	55.053	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	124	PRO	0	-0.006	-0.016	55.331	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	125	SER	0	-0.006	-0.020	56.616	0.001	0.001	0.000	0.000	0.000	0.000
95	A	126	GLU	-1	-0.933	-0.957	58.351	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	127	ALA	0	0.010	-0.004	53.444	0.000	0.000	0.000	0.000	0.000	0.000
97	A	128	ILE	0	-0.013	-0.011	52.642	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	129	ALA	0	0.019	0.012	55.415	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	130	TYR	0	-0.011	-0.032	51.901	0.000	0.000	0.000	0.000	0.000	0.000
100	A	131	MET	0	-0.028	-0.015	49.195	0.000	0.000	0.000	0.000	0.000	0.000
101	A	132	ASN	0	0.034	0.022	52.566	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	133	LYS	1	0.831	0.901	54.689	0.026	0.026	0.000	0.000	0.000	0.000
103	A	134	LYS	1	0.842	0.938	51.571	0.032	0.032	0.000	0.000	0.000	0.000
104	A	135	LEU	0	0.018	-0.003	48.447	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	136	ALA	0	-0.033	-0.004	51.481	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	137	GLU	-1	-0.841	-0.913	54.490	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	138	LYS	1	0.809	0.916	49.325	0.034	0.034	0.000	0.000	0.000	0.000
108	A	139	GLY	0	0.034	0.024	49.649	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	140	ALA	0	-0.004	-0.002	47.895	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	141	TYR	0	0.023	0.020	48.043	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	142	ASP	-1	-0.839	-0.917	49.671	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	143	ARG	1	0.760	0.808	47.920	0.041	0.041	0.000	0.000	0.000	0.000
113	A	144	VAL	0	0.007	0.028	47.411	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	145	MET	0	-0.054	-0.040	46.538	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	146	ALA	0	0.006	0.016	43.896	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	147	GLU	-1	-0.806	-0.888	42.717	-0.047	-0.047	0.000	0.000	0.000	0.000
117	A	148	LYS	1	0.903	0.965	42.416	0.036	0.036	0.000	0.000	0.000	0.000
118	A	149	ALA	0	0.002	0.006	39.966	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	150	TYR	0	0.001	-0.040	38.358	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	151	ASN	0	-0.036	-0.029	37.555	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	152	ASN	0	-0.035	-0.005	36.595	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	153	GLN	0	0.060	0.036	31.315	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	154	MET	0	0.016	0.008	32.847	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	155	GLN	0	-0.098	-0.038	33.237	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	156	GLU	-1	-0.762	-0.844	29.729	-0.084	-0.084	0.000	0.000	0.000	0.000
126	A	157	LEU	0	-0.003	-0.007	28.038	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	158	SER	0	-0.017	-0.026	28.121	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	159	ASP	-1	-0.864	-0.925	28.994	-0.071	-0.071	0.000	0.000	0.000	0.000
129	A	160	MET	0	-0.044	-0.020	24.886	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	161	GLN	0	-0.015	0.013	24.226	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	162	ALA	0	0.068	0.041	24.023	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	163	LEU	0	-0.024	-0.012	22.076	0.003	0.003	0.000	0.000	0.000	0.000
133	A	164	THR	0	-0.009	-0.034	19.302	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	165	GLU	-1	-0.958	-0.997	19.516	-0.128	-0.128	0.000	0.000	0.000	0.000
135	A	166	GLN	0	-0.028	-0.005	20.279	0.002	0.002	0.000	0.000	0.000	0.000
136	A	167	ILE	0	0.042	0.021	16.227	0.014	0.014	0.000	0.000	0.000	0.000
137	A	168	LYS	1	0.787	0.884	15.779	0.235	0.235	0.000	0.000	0.000	0.000
138	A	169	SER	0	-0.056	-0.039	16.756	0.003	0.003	0.000	0.000	0.000	0.000
139	A	170	THR	0	-0.128	-0.055	17.770	0.027	0.027	0.000	0.000	0.000	0.000
140	A	171	PRO	0	0.003	0.011	13.182	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	172	ASP	-1	-0.759	-0.862	14.437	0.056	0.056	0.000	0.000	0.000	0.000
142	A	173	LEU	0	-0.003	-0.002	9.160	-0.046	-0.046	0.000	0.000	0.000	0.000
143	A	174	LYS	1	0.779	0.878	13.147	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	175	SER	0	0.006	-0.035	16.690	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	176	ILE	0	-0.002	0.001	12.505	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	177	ALA	0	0.007	0.010	15.464	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	178	ASP	-1	-0.814	-0.889	16.873	-0.066	-0.066	0.000	0.000	0.000	0.000
148	A	179	LEU	0	-0.024	-0.007	18.725	0.002	0.002	0.000	0.000	0.000	0.000
149	A	180	GLN	0	-0.006	-0.004	16.574	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	181	ALA	0	0.022	0.009	19.266	0.004	0.004	0.000	0.000	0.000	0.000
151	A	182	ARG	1	0.801	0.867	21.988	0.100	0.100	0.000	0.000	0.000	0.000
152	A	183	ILE	0	0.051	0.017	20.694	0.007	0.007	0.000	0.000	0.000	0.000
153	A	184	GLN	0	-0.012	-0.002	21.553	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	185	THR	0	-0.030	-0.020	24.149	0.011	0.011	0.000	0.000	0.000	0.000
155	A	186	SER	0	-0.007	-0.019	27.301	0.006	0.006	0.000	0.000	0.000	0.000
156	A	187	GLN	0	-0.058	-0.027	23.124	0.010	0.010	0.000	0.000	0.000	0.000
157	A	188	GLY	0	0.034	0.020	27.832	0.006	0.006	0.000	0.000	0.000	0.000
158	A	189	ALA	0	0.004	-0.001	29.710	0.007	0.007	0.000	0.000	0.000	0.000
159	A	190	ILE	0	0.012	0.006	30.631	0.007	0.007	0.000	0.000	0.000	0.000
160	A	191	GLN	0	-0.004	-0.008	28.151	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	192	GLY	0	0.046	0.026	32.741	0.004	0.004	0.000	0.000	0.000	0.000
162	A	193	GLU	-1	-0.752	-0.830	35.526	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	194	GLN	0	0.021	0.013	34.620	0.009	0.009	0.000	0.000	0.000	0.000
164	A	195	ALA	0	0.001	0.021	37.236	0.004	0.004	0.000	0.000	0.000	0.000
165	A	196	LYS	1	0.865	0.909	38.954	0.057	0.057	0.000	0.000	0.000	0.000
166	A	197	LEU	0	-0.021	-0.015	39.428	0.004	0.004	0.000	0.000	0.000	0.000
167	A	198	ASN	0	0.016	0.005	38.937	0.004	0.004	0.000	0.000	0.000	0.000
168	A	199	LEU	0	0.008	0.013	42.792	0.003	0.003	0.000	0.000	0.000	0.000
169	A	200	MET	0	-0.029	-0.016	45.162	0.002	0.002	0.000	0.000	0.000	0.000
170	A	201	ASN	0	-0.009	-0.013	45.542	0.003	0.003	0.000	0.000	0.000	0.000
171	A	202	MET	0	0.019	0.013	46.916	0.002	0.002	0.000	0.000	0.000	0.000
172	A	203	LEU	0	-0.001	-0.001	48.704	0.003	0.003	0.000	0.000	0.000	0.000
173	A	204	GLN	0	0.040	0.022	49.853	0.002	0.002	0.000	0.000	0.000	0.000
174	A	205	GLN	0	0.032	0.020	50.203	0.004	0.004	0.000	0.000	0.000	0.000
175	A	206	SER	0	0.054	0.016	52.814	0.002	0.002	0.000	0.000	0.000	0.000
176	A	207	GLN	0	-0.027	-0.026	53.016	0.002	0.002	0.000	0.000	0.000	0.000
177	A	208	ASP	-1	-0.771	-0.854	55.953	-0.034	-0.034	0.000	0.000	0.000	0.000
178	A	209	LYS	1	0.734	0.856	54.940	0.039	0.039	0.000	0.000	0.000	0.000
179	A	210	LEU	0	0.069	0.031	58.704	0.001	0.001	0.000	0.000	0.000	0.000
180	A	211	LEU	0	0.005	0.009	60.405	0.001	0.001	0.000	0.000	0.000	0.000
181	A	212	ARG	1	0.793	0.869	58.967	0.034	0.034	0.000	0.000	0.000	0.000
182	A	213	ALA	0	0.023	0.025	63.619	0.001	0.001	0.000	0.000	0.000	0.000
183	A	214	GLN	0	0.012	-0.009	64.336	0.002	0.002	0.000	0.000	0.000	0.000
184	A	215	LYS	1	0.838	0.924	65.047	0.027	0.027	0.000	0.000	0.000	0.000
185	A	216	ASP	-1	-0.836	-0.890	69.013	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	217	ARG	1	0.823	0.890	70.723	0.021	0.021	0.000	0.000	0.000	0.000
187	A	218	ALA	0	-0.057	-0.010	72.044	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:THR)