FMO DATABASE

FMODB ID: 6Y3GZ

Calculation Name: 3HIM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HIM

Chain ID: A

ChEMBL ID:

UniProt ID: Q0SD48

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1888799.602304
FMO2-HF: Nuclear repulsion	1817433.420301
FMO2-HF: Total energy	-71366.182003
FMO2-MP2: Total energy	-71576.922519

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:14:THR)

Summations of interaction energy for fragment #1(A:14: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.
-1.315	0.562	-0.028	-0.895	-0.955	0.004

Interaction energy analysis for fragmet #1(A:14:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.013

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	16	LYS	1	1.024	0.996	3.827	0.122	1.924	-0.027	-0.892	-0.884	0.004
4	A	17	ALA	0	0.016	0.007	6.542	0.345	0.345	0.000	0.000	0.000	0.000
5	A	18	ALA	0	0.018	0.007	5.283	0.075	0.075	0.000	0.000	0.000	0.000
6	A	19	ALA	0	0.014	0.004	4.934	0.018	0.018	0.000	0.000	0.000	0.000
7	A	20	ARG	1	0.973	0.975	6.691	0.347	0.347	0.000	0.000	0.000	0.000
8	A	21	ILE	0	0.022	0.024	9.907	0.013	0.013	0.000	0.000	0.000	0.000
9	A	22	ARG	1	0.851	0.923	4.398	-1.643	-1.568	-0.001	-0.003	-0.071	0.000
10	A	23	ALA	0	0.013	0.013	10.691	-0.051	-0.051	0.000	0.000	0.000	0.000
11	A	24	ALA	0	0.046	0.020	12.556	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	25	ALA	0	-0.017	-0.022	14.191	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	26	ILE	0	-0.017	0.000	12.984	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	27	GLU	-1	-0.866	-0.936	16.408	0.034	0.034	0.000	0.000	0.000	0.000
15	A	28	VAL	0	-0.007	0.000	18.856	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	29	PHE	0	-0.060	-0.040	16.403	0.009	0.009	0.000	0.000	0.000	0.000
17	A	30	ALA	0	-0.010	-0.003	20.384	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	31	ALA	0	-0.044	-0.010	22.219	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	32	LYS	1	0.825	0.904	24.067	-0.134	-0.134	0.000	0.000	0.000	0.000
20	A	33	GLY	0	0.061	0.047	24.457	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	34	TYR	0	0.044	0.010	18.820	0.002	0.002	0.000	0.000	0.000	0.000
22	A	35	GLY	0	-0.023	-0.011	22.801	0.014	0.014	0.000	0.000	0.000	0.000
23	A	36	ALA	0	0.014	0.016	25.577	0.002	0.002	0.000	0.000	0.000	0.000
24	A	37	THR	0	-0.009	0.012	21.005	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	38	THR	0	0.025	0.001	22.429	0.027	0.027	0.000	0.000	0.000	0.000
26	A	39	THR	0	0.043	-0.008	17.710	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	40	ARG	1	0.908	0.959	18.325	-0.247	-0.247	0.000	0.000	0.000	0.000
28	A	41	GLU	-1	-0.730	-0.858	21.497	0.131	0.131	0.000	0.000	0.000	0.000
29	A	42	ILE	0	0.025	0.025	15.513	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	43	ALA	0	-0.053	-0.026	17.299	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	44	ALA	0	0.024	0.012	18.296	-0.031	-0.031	0.000	0.000	0.000	0.000
32	A	45	SER	0	-0.060	-0.032	18.519	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	46	LEU	0	-0.066	-0.044	13.574	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	47	ASP	-1	-0.922	-0.951	17.819	-0.049	-0.049	0.000	0.000	0.000	0.000
35	A	48	MET	0	-0.081	-0.026	12.138	0.005	0.005	0.000	0.000	0.000	0.000
36	A	49	SER	0	0.050	0.021	18.133	0.021	0.021	0.000	0.000	0.000	0.000
37	A	50	PRO	0	0.014	-0.013	19.170	0.039	0.039	0.000	0.000	0.000	0.000
38	A	51	GLY	0	-0.001	-0.004	19.238	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	52	ALA	0	0.019	0.021	15.112	0.052	0.052	0.000	0.000	0.000	0.000
40	A	53	VAL	0	0.009	-0.009	13.636	0.066	0.066	0.000	0.000	0.000	0.000
41	A	54	TYR	0	0.036	0.028	13.394	0.167	0.167	0.000	0.000	0.000	0.000
42	A	55	PRO	0	-0.010	-0.017	12.036	0.077	0.077	0.000	0.000	0.000	0.000
43	A	56	HIS	0	-0.035	-0.010	7.692	0.179	0.179	0.000	0.000	0.000	0.000
44	A	57	TYR	0	0.017	0.003	7.848	0.214	0.214	0.000	0.000	0.000	0.000
45	A	58	LYS	1	0.926	0.978	13.158	-0.912	-0.912	0.000	0.000	0.000	0.000
46	A	59	THR	0	0.032	0.022	16.305	-0.069	-0.069	0.000	0.000	0.000	0.000
47	A	60	LYS	1	0.886	0.930	16.519	-0.192	-0.192	0.000	0.000	0.000	0.000
48	A	61	GLU	-1	-0.790	-0.861	17.177	0.568	0.568	0.000	0.000	0.000	0.000
49	A	62	SER	0	0.023	0.008	13.991	0.069	0.069	0.000	0.000	0.000	0.000
50	A	63	LEU	0	-0.026	-0.003	11.896	0.137	0.137	0.000	0.000	0.000	0.000
51	A	64	LEU	0	0.021	0.012	13.352	0.022	0.022	0.000	0.000	0.000	0.000
52	A	65	TYR	0	0.011	-0.004	12.345	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	66	ALA	0	-0.007	-0.013	9.188	0.021	0.021	0.000	0.000	0.000	0.000
54	A	67	ILE	0	0.008	0.003	10.741	0.001	0.001	0.000	0.000	0.000	0.000
55	A	68	SER	0	-0.004	-0.013	12.614	-0.069	-0.069	0.000	0.000	0.000	0.000
56	A	69	LEU	0	-0.022	0.002	10.010	-0.055	-0.055	0.000	0.000	0.000	0.000
57	A	70	GLU	-1	-0.862	-0.920	7.145	0.456	0.456	0.000	0.000	0.000	0.000
58	A	71	GLY	0	0.015	0.005	10.514	-0.111	-0.111	0.000	0.000	0.000	0.000
59	A	72	HIS	1	0.786	0.873	13.693	-0.349	-0.349	0.000	0.000	0.000	0.000
60	A	73	HIS	0	0.047	0.023	10.549	-0.091	-0.091	0.000	0.000	0.000	0.000
61	A	74	SER	0	-0.012	0.018	11.625	-0.064	-0.064	0.000	0.000	0.000	0.000
62	A	75	VAL	0	0.036	0.027	13.109	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	76	LEU	0	0.020	0.016	15.939	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	77	ALA	0	-0.001	-0.001	13.554	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	78	ALA	0	-0.022	-0.007	15.641	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	79	ILE	0	-0.014	-0.016	17.679	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	80	THR	0	-0.052	-0.039	18.306	0.000	0.000	0.000	0.000	0.000	0.000
68	A	81	ALA	0	-0.032	-0.011	17.673	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	82	ALA	0	-0.028	0.008	19.727	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	83	ASP	-1	-0.716	-0.823	22.966	0.039	0.039	0.000	0.000	0.000	0.000
71	A	84	PHE	0	-0.020	-0.012	24.312	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	85	PRO	0	-0.041	-0.041	25.765	0.001	0.001	0.000	0.000	0.000	0.000
73	A	86	ASP	-1	-0.881	-0.925	28.905	0.011	0.011	0.000	0.000	0.000	0.000
74	A	87	ILE	0	-0.079	-0.028	30.331	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	88	ALA	0	0.044	0.023	32.834	0.005	0.005	0.000	0.000	0.000	0.000
76	A	89	ALA	0	0.029	0.011	33.322	0.000	0.000	0.000	0.000	0.000	0.000
77	A	90	PRO	0	0.063	0.014	33.305	0.002	0.002	0.000	0.000	0.000	0.000
78	A	91	ASP	-1	-0.852	-0.926	32.876	0.001	0.001	0.000	0.000	0.000	0.000
79	A	92	ARG	1	0.821	0.910	27.788	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	93	LEU	0	-0.006	0.018	28.878	0.003	0.003	0.000	0.000	0.000	0.000
81	A	94	MET	0	0.000	0.005	29.961	0.001	0.001	0.000	0.000	0.000	0.000
82	A	95	SER	0	-0.034	-0.021	26.045	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	96	THR	0	-0.009	-0.026	24.646	0.001	0.001	0.000	0.000	0.000	0.000
84	A	97	VAL	0	-0.003	-0.004	25.133	0.006	0.006	0.000	0.000	0.000	0.000
85	A	98	THR	0	-0.007	-0.025	26.377	0.001	0.001	0.000	0.000	0.000	0.000
86	A	99	ALA	0	-0.020	-0.003	21.651	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	100	TYR	0	-0.070	-0.029	21.825	0.008	0.008	0.000	0.000	0.000	0.000
88	A	101	VAL	0	-0.017	-0.010	22.969	0.008	0.008	0.000	0.000	0.000	0.000
89	A	102	THR	0	-0.025	-0.008	21.979	0.000	0.000	0.000	0.000	0.000	0.000
90	A	103	TRP	0	0.000	0.003	14.723	0.007	0.007	0.000	0.000	0.000	0.000
91	A	104	HIS	0	0.020	-0.001	19.737	0.006	0.006	0.000	0.000	0.000	0.000
92	A	105	ALA	0	0.000	0.008	21.818	0.004	0.004	0.000	0.000	0.000	0.000
93	A	106	ASP	-1	-0.925	-0.967	19.164	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	107	ASN	0	-0.114	-0.050	15.526	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	108	ARG	1	0.964	0.997	18.303	0.019	0.019	0.000	0.000	0.000	0.000
96	A	109	ALA	0	0.005	0.009	18.630	0.020	0.020	0.000	0.000	0.000	0.000
97	A	110	SER	0	0.033	0.004	13.936	0.038	0.038	0.000	0.000	0.000	0.000
98	A	111	ALA	0	0.040	0.022	16.798	0.041	0.041	0.000	0.000	0.000	0.000
99	A	112	ARG	1	0.927	0.953	19.114	-0.061	-0.061	0.000	0.000	0.000	0.000
100	A	113	VAL	0	-0.010	0.003	17.359	0.013	0.013	0.000	0.000	0.000	0.000
101	A	114	GLY	0	-0.025	-0.016	17.499	0.025	0.025	0.000	0.000	0.000	0.000
102	A	115	GLN	0	0.023	0.004	18.258	0.029	0.029	0.000	0.000	0.000	0.000
103	A	116	TYR	0	-0.010	-0.004	21.694	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	117	GLU	-1	-0.854	-0.927	21.315	0.192	0.192	0.000	0.000	0.000	0.000
105	A	118	LEU	0	-0.021	-0.009	20.624	0.022	0.022	0.000	0.000	0.000	0.000
106	A	119	ARG	1	0.949	0.967	23.000	-0.145	-0.145	0.000	0.000	0.000	0.000
107	A	120	SER	0	-0.012	-0.005	22.515	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	121	LEU	0	-0.066	-0.016	17.920	0.031	0.031	0.000	0.000	0.000	0.000
109	A	122	SER	0	0.012	0.009	19.842	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	123	PRO	0	0.048	0.010	21.725	0.014	0.014	0.000	0.000	0.000	0.000
111	A	124	GLU	-1	-0.911	-0.944	18.478	0.476	0.476	0.000	0.000	0.000	0.000
112	A	125	HIS	1	0.836	0.889	15.374	-0.604	-0.604	0.000	0.000	0.000	0.000
113	A	126	PHE	0	0.003	-0.005	18.610	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	127	ALA	0	0.030	0.006	21.422	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	128	ILE	0	0.038	0.043	15.115	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	129	ILE	0	-0.024	-0.025	15.643	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	130	ALA	0	-0.053	-0.032	18.563	-0.031	-0.031	0.000	0.000	0.000	0.000
118	A	131	ASP	-1	-0.837	-0.909	19.298	0.253	0.253	0.000	0.000	0.000	0.000
119	A	132	ILE	0	-0.030	-0.009	14.534	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	133	ARG	1	0.917	0.965	18.596	-0.243	-0.243	0.000	0.000	0.000	0.000
121	A	134	ARG	1	0.852	0.935	21.513	-0.156	-0.156	0.000	0.000	0.000	0.000
122	A	135	SER	0	0.007	0.001	19.677	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	136	THR	0	-0.040	-0.042	19.877	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	137	THR	0	0.007	-0.009	21.894	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	138	LYS	1	0.854	0.944	24.337	-0.098	-0.098	0.000	0.000	0.000	0.000
126	A	139	VAL	0	0.016	0.019	21.954	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	140	PHE	0	0.070	0.024	24.905	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	141	THR	0	-0.013	-0.006	28.268	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	142	ARG	1	0.842	0.912	23.430	-0.071	-0.071	0.000	0.000	0.000	0.000
130	A	143	ILE	0	-0.012	0.001	27.164	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	144	ILE	0	0.004	-0.011	30.995	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	145	GLU	-1	-0.896	-0.966	32.454	0.068	0.068	0.000	0.000	0.000	0.000
133	A	146	ALA	0	-0.022	-0.014	33.151	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	147	GLY	0	0.064	0.012	35.012	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	148	ALA	0	-0.018	-0.007	37.038	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	149	THR	0	-0.131	-0.064	37.165	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	150	ALA	0	0.018	0.018	38.883	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	151	GLY	0	-0.021	-0.004	40.656	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	152	ASP	-1	-0.903	-0.949	38.985	0.016	0.016	0.000	0.000	0.000	0.000
140	A	153	PHE	0	-0.125	-0.047	34.666	0.000	0.000	0.000	0.000	0.000	0.000
141	A	154	HIS	0	-0.008	-0.010	40.459	0.002	0.002	0.000	0.000	0.000	0.000
142	A	155	PRO	0	-0.011	0.001	38.236	0.001	0.001	0.000	0.000	0.000	0.000
143	A	156	PHE	0	0.000	0.004	40.537	0.000	0.000	0.000	0.000	0.000	0.000
144	A	157	ASP	-1	-0.858	-0.934	37.457	0.070	0.070	0.000	0.000	0.000	0.000
145	A	158	ILE	0	0.029	0.010	33.594	0.002	0.002	0.000	0.000	0.000	0.000
146	A	159	GLU	-1	-0.832	-0.905	32.237	0.106	0.106	0.000	0.000	0.000	0.000
147	A	160	ALA	0	-0.007	-0.011	32.948	0.004	0.004	0.000	0.000	0.000	0.000
148	A	161	ALA	0	0.026	0.015	34.478	0.001	0.001	0.000	0.000	0.000	0.000
149	A	162	ALA	0	0.021	0.013	29.466	0.000	0.000	0.000	0.000	0.000	0.000
150	A	163	LEU	0	-0.021	-0.003	29.506	0.005	0.005	0.000	0.000	0.000	0.000
151	A	164	ALA	0	-0.005	-0.002	30.226	0.003	0.003	0.000	0.000	0.000	0.000
152	A	165	ILE	0	0.024	0.014	28.112	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	166	THR	0	-0.029	-0.032	25.248	0.002	0.002	0.000	0.000	0.000	0.000
154	A	167	SER	0	-0.025	-0.017	26.416	0.005	0.005	0.000	0.000	0.000	0.000
155	A	168	LEU	0	0.040	0.020	28.636	0.000	0.000	0.000	0.000	0.000	0.000
156	A	169	GLY	0	0.011	-0.005	25.871	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	170	ILE	0	-0.049	-0.027	22.967	0.002	0.002	0.000	0.000	0.000	0.000
158	A	171	ASP	-1	-0.753	-0.865	24.958	0.075	0.075	0.000	0.000	0.000	0.000
159	A	172	VAL	0	0.014	0.017	25.537	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	173	SER	0	-0.033	-0.022	22.580	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	174	ARG	1	0.728	0.843	24.646	-0.067	-0.067	0.000	0.000	0.000	0.000
162	A	175	TRP	0	-0.055	-0.027	27.500	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	176	PHE	0	0.007	0.035	26.332	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	177	PRO	0	-0.077	-0.039	27.468	0.002	0.002	0.000	0.000	0.000	0.000
165	A	178	SER	0	0.032	-0.003	30.243	0.002	0.002	0.000	0.000	0.000	0.000
166	A	179	HIS	0	-0.003	-0.011	33.795	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	180	THR	0	-0.039	-0.011	36.546	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	181	TYR	0	0.025	0.006	32.601	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	182	SER	0	0.046	0.010	31.011	0.003	0.003	0.000	0.000	0.000	0.000
170	A	183	ASP	-1	-0.828	-0.913	29.930	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	184	PRO	0	0.018	-0.005	25.504	0.006	0.006	0.000	0.000	0.000	0.000
172	A	185	ARG	1	0.979	0.986	27.416	0.045	0.045	0.000	0.000	0.000	0.000
173	A	186	ILE	0	-0.016	0.009	29.700	0.004	0.004	0.000	0.000	0.000	0.000
174	A	187	ILE	0	0.006	0.007	29.145	0.003	0.003	0.000	0.000	0.000	0.000
175	A	188	ALA	0	0.013	0.008	28.041	0.005	0.005	0.000	0.000	0.000	0.000
176	A	189	ALA	0	0.009	0.008	30.022	0.004	0.004	0.000	0.000	0.000	0.000
177	A	190	ARG	1	0.809	0.887	33.310	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	191	TYR	0	0.011	-0.015	29.770	0.005	0.005	0.000	0.000	0.000	0.000
179	A	192	VAL	0	0.006	0.013	30.906	0.004	0.004	0.000	0.000	0.000	0.000
180	A	193	GLU	-1	-0.808	-0.888	33.257	0.010	0.010	0.000	0.000	0.000	0.000
181	A	194	LEU	0	-0.033	-0.018	35.466	0.002	0.002	0.000	0.000	0.000	0.000
182	A	195	ALA	0	0.000	0.000	32.807	0.003	0.003	0.000	0.000	0.000	0.000
183	A	196	LEU	0	0.037	0.007	34.872	0.002	0.002	0.000	0.000	0.000	0.000
184	A	197	ARG	1	0.895	0.940	37.158	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	198	MET	0	-0.084	-0.028	33.865	0.003	0.003	0.000	0.000	0.000	0.000
186	A	199	VAL	0	-0.035	-0.013	35.356	0.002	0.002	0.000	0.000	0.000	0.000
187	A	200	GLY	0	0.028	0.022	38.663	0.000	0.000	0.000	0.000	0.000	0.000
188	A	201	CYS	0	-0.034	-0.012	39.327	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	202	ALA	0	-0.016	0.001	41.472	0.000	0.000	0.000	0.000	0.000	0.000
190	A	203	ASP	-1	-0.915	-0.954	42.187	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:THR)