FMO DATABASE

FMODB ID: 3QZ6L

Calculation Name: 2JEU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JEU

Chain ID: A

ChEMBL ID:

UniProt ID: P03122

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptHSide
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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2078426.138207
FMO2-HF: Nuclear repulsion	1998276.393835
FMO2-HF: Total energy	-80149.744372
FMO2-MP2: Total energy	-80379.530838

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:3:THR)

Summations of interaction energy for fragment #1(A:3: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.
-31.393	-27.081	15.177	-9.854	-9.635	-0.089

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.010

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	5	CYS	0	0.020	0.001	3.330	-1.971	-0.034	-0.007	-0.840	-1.090	0.003
4	A	6	GLU	-1	-0.769	-0.874	1.978	-29.178	-27.228	13.120	-8.387	-6.683	-0.094
5	A	7	ARG	1	0.957	0.966	2.256	0.216	0.566	2.065	-0.623	-1.792	0.002
6	A	8	LEU	0	-0.036	-0.005	5.378	0.713	0.788	-0.001	-0.004	-0.070	0.000
7	A	9	HIS	0	0.053	0.029	7.711	0.294	0.294	0.000	0.000	0.000	0.000
8	A	10	VAL	0	0.023	0.016	7.615	0.288	0.288	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.038	-0.005	9.407	0.281	0.281	0.000	0.000	0.000	0.000
10	A	12	GLN	0	-0.037	-0.042	11.219	0.013	0.013	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.859	-0.915	12.877	-0.719	-0.719	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.035	-0.037	12.836	0.106	0.106	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.101	-0.079	14.284	0.137	0.137	0.000	0.000	0.000	0.000
14	A	16	MET	0	-0.014	-0.003	17.639	0.043	0.043	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.009	-0.006	17.135	0.064	0.064	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.042	-0.029	18.299	0.045	0.045	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.051	-0.036	21.296	0.037	0.037	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.922	-0.961	23.323	-0.335	-0.335	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.800	0.909	22.693	0.282	0.282	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.028	-0.016	25.809	0.023	0.023	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.062	-0.064	25.353	0.012	0.012	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.804	-0.903	27.442	-0.114	-0.114	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.916	0.966	26.003	0.191	0.191	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.087	0.044	25.801	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.018	-0.020	22.585	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.780	-0.858	21.180	-0.255	-0.255	0.000	0.000	0.000	0.000
27	A	29	HIS	0	0.005	-0.005	20.888	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.001	0.008	19.040	0.010	0.010	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.019	0.009	14.905	0.016	0.016	0.000	0.000	0.000	0.000
30	A	32	TYR	0	0.054	0.024	16.296	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	33	TRP	0	0.037	0.008	17.148	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.026	-0.024	12.955	0.049	0.049	0.000	0.000	0.000	0.000
33	A	35	ALA	0	-0.018	0.007	12.573	0.036	0.036	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.052	0.040	12.946	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.928	0.959	13.676	-0.125	-0.125	0.000	0.000	0.000	0.000
36	A	38	THR	0	-0.067	-0.026	8.227	0.137	0.137	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.796	-0.878	10.155	-0.266	-0.266	0.000	0.000	0.000	0.000
38	A	40	ASN	0	-0.051	-0.050	11.592	0.101	0.101	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.007	-0.012	10.990	0.088	0.088	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.054	-0.022	5.410	0.227	0.227	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.023	0.014	9.518	0.190	0.190	0.000	0.000	0.000	0.000
42	A	44	TYR	0	0.005	-0.007	12.529	0.042	0.042	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.020	-0.025	10.344	0.030	0.030	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.008	-0.002	10.843	0.116	0.116	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.912	0.953	12.163	-0.242	-0.242	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.855	0.942	15.302	-0.390	-0.390	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.919	0.968	9.386	-1.526	-1.526	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.000	0.007	14.845	0.001	0.001	0.000	0.000	0.000	0.000
49	A	51	VAL	0	-0.018	0.001	11.219	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.004	-0.013	14.551	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.012	-0.006	14.348	-0.068	-0.068	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.039	0.028	7.537	0.122	0.122	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.051	0.035	9.806	-0.133	-0.133	0.000	0.000	0.000	0.000
54	A	56	HIS	0	-0.025	-0.024	10.956	0.115	0.115	0.000	0.000	0.000	0.000
55	A	57	CYS	0	-0.025	-0.010	13.771	0.013	0.013	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.987	0.983	14.750	0.163	0.163	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.009	0.017	13.538	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	60	PRO	0	0.024	0.014	16.304	0.032	0.032	0.000	0.000	0.000	0.000
59	A	61	HIS	0	0.115	0.043	18.659	0.058	0.058	0.000	0.000	0.000	0.000
60	A	62	SER	0	0.005	0.009	18.565	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.050	0.010	19.590	0.005	0.005	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.012	0.010	21.034	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	65	CYS	0	-0.065	-0.020	16.053	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	66	GLN	0	0.023	-0.005	17.850	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.826	-0.899	19.254	0.113	0.113	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.995	1.012	18.869	0.032	0.032	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.004	0.007	16.138	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.860	0.909	17.651	-0.157	-0.157	0.000	0.000	0.000	0.000
69	A	71	GLN	0	-0.011	0.001	20.794	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.025	0.009	17.729	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	73	ILE	0	-0.071	-0.040	16.926	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.759	-0.826	19.529	0.046	0.046	0.000	0.000	0.000	0.000
73	A	75	MET	0	0.001	0.025	21.875	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	76	GLN	0	0.037	0.029	16.142	0.019	0.019	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.039	-0.030	19.386	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	78	SER	0	0.011	0.001	22.421	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.039	0.024	23.028	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	80	GLN	0	-0.027	-0.013	18.997	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.848	-0.888	23.887	0.050	0.050	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.013	0.021	27.130	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	83	SER	0	-0.039	-0.025	25.722	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.895	0.960	24.226	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.042	-0.026	29.496	0.004	0.004	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.855	-0.938	32.842	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	87	PHE	0	0.009	-0.005	33.545	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	88	GLY	0	-0.078	-0.027	30.502	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.895	-0.935	30.387	-0.067	-0.067	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.897	-0.932	33.023	-0.054	-0.054	0.000	0.000	0.000	0.000
89	A	91	PRO	0	0.007	0.016	32.256	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	92	TRP	0	-0.028	-0.031	29.101	0.011	0.011	0.000	0.000	0.000	0.000
91	A	93	SER	0	0.055	0.012	29.309	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.032	0.008	23.855	0.010	0.010	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.010	0.005	27.406	0.008	0.008	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.789	-0.864	30.316	-0.070	-0.070	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.040	-0.015	24.722	0.014	0.014	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.003	-0.011	25.861	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	TRP	0	0.058	-0.005	25.235	0.014	0.014	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.881	-0.942	27.209	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.804	0.902	30.496	0.070	0.070	0.000	0.000	0.000	0.000
100	A	102	TYR	0	-0.049	-0.042	28.184	0.005	0.005	0.000	0.000	0.000	0.000
101	A	103	MET	0	-0.032	-0.024	29.363	0.010	0.010	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.053	-0.016	32.144	0.005	0.005	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.769	-0.856	35.429	0.010	0.010	0.000	0.000	0.000	0.000
104	A	106	PRO	0	-0.058	-0.032	38.397	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.859	0.892	34.249	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.835	0.885	27.851	-0.048	-0.048	0.000	0.000	0.000	0.000
107	A	109	CYS	0	-0.051	0.007	32.290	0.002	0.002	0.000	0.000	0.000	0.000
108	A	110	PHE	0	0.047	0.018	26.852	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.867	0.938	32.755	0.020	0.020	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.826	0.922	33.419	0.057	0.057	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.027	0.026	36.825	0.004	0.004	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.022	-0.012	39.147	0.005	0.005	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.862	0.902	41.150	0.026	0.026	0.000	0.000	0.000	0.000
114	A	116	VAL	0	-0.006	-0.002	44.145	0.002	0.002	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.027	0.003	46.167	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.821	-0.894	48.712	-0.029	-0.029	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.016	-0.010	50.665	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.898	-0.935	52.924	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	121	PHE	0	0.035	0.002	51.734	0.002	0.002	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.783	-0.886	57.398	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	123	GLY	0	-0.004	0.013	60.376	0.000	0.000	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.063	-0.033	59.407	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.090	0.049	58.176	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	SER	0	-0.061	-0.032	56.411	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	127	ASN	0	-0.090	-0.039	54.199	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	128	THR	0	0.029	0.004	51.891	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	ASN	0	-0.033	-0.010	48.485	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	130	TRP	0	-0.074	-0.053	45.964	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	131	TYR	0	-0.040	-0.042	44.449	0.000	0.000	0.000	0.000	0.000	0.000
130	A	132	THR	0	-0.001	-0.008	39.898	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.022	0.012	42.196	0.003	0.003	0.000	0.000	0.000	0.000
132	A	134	TYR	0	0.015	-0.012	37.008	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	135	SER	0	0.006	-0.004	41.222	0.003	0.003	0.000	0.000	0.000	0.000
134	A	136	ASN	0	-0.028	-0.015	39.093	0.005	0.005	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.002	-0.011	37.510	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	138	TYR	0	-0.024	-0.045	33.904	0.002	0.002	0.000	0.000	0.000	0.000
137	A	139	MET	0	-0.004	-0.011	34.121	0.002	0.002	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.859	0.921	27.796	-0.051	-0.051	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.013	-0.013	33.774	0.002	0.002	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.910	-0.958	35.397	0.061	0.061	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.982	-0.978	36.754	0.032	0.032	0.000	0.000	0.000	0.000
142	A	144	GLY	0	-0.020	-0.006	33.898	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	145	TRP	0	-0.066	-0.075	28.796	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	146	GLN	0	0.031	0.027	34.582	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.034	-0.013	37.832	0.000	0.000	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.016	0.020	39.674	0.003	0.003	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.916	0.959	41.554	0.022	0.022	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.037	0.019	42.687	0.004	0.004	0.000	0.000	0.000	0.000
149	A	151	GLY	0	-0.040	-0.024	44.819	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.025	0.018	47.625	0.002	0.002	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.791	-0.868	50.125	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.064	0.016	53.356	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	THR	0	-0.031	0.011	53.590	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.018	-0.018	50.425	0.002	0.002	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.026	0.016	44.717	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	TYR	0	-0.007	-0.021	46.679	0.003	0.003	0.000	0.000	0.000	0.000
157	A	159	TYR	0	0.016	-0.010	41.555	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	160	CYS	0	-0.041	-0.015	45.437	0.003	0.003	0.000	0.000	0.000	0.000
159	A	161	THR	0	0.058	0.021	42.680	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	162	MET	0	-0.036	-0.023	45.223	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.036	0.022	44.873	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.006	-0.011	47.009	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	ALA	0	-0.044	-0.005	50.120	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.015	0.001	51.232	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	ARG	1	0.856	0.929	49.445	0.006	0.006	0.000	0.000	0.000	0.000
166	A	168	ILE	0	0.024	0.015	44.707	0.002	0.002	0.000	0.000	0.000	0.000
167	A	169	TYR	0	-0.077	-0.073	46.167	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	TYR	0	-0.012	-0.005	42.110	0.003	0.003	0.000	0.000	0.000	0.000
169	A	171	SER	0	-0.024	-0.006	44.365	0.001	0.001	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.984	0.996	46.389	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.071	0.034	48.793	0.001	0.001	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.059	0.038	52.086	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.877	-0.957	50.462	0.009	0.009	0.000	0.000	0.000	0.000
174	A	176	GLU	-1	-0.822	-0.874	47.120	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.014	0.006	51.000	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.035	0.009	53.664	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	ARG	1	0.772	0.878	46.605	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	180	PHE	0	-0.025	-0.017	46.957	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	SER	0	-0.072	-0.026	53.167	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.055	-0.043	56.813	0.001	0.001	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.061	-0.055	60.152	0.001	0.001	0.000	0.000	0.000	0.000
182	A	184	GLY	0	-0.009	0.016	58.937	0.001	0.001	0.000	0.000	0.000	0.000
183	A	185	HIS	0	0.007	-0.024	59.076	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	TYR	0	-0.020	-0.016	55.517	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.045	-0.014	57.464	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	VAL	0	0.001	-0.015	52.502	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.926	0.962	54.393	0.026	0.026	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.840	-0.901	50.522	-0.025	-0.025	0.000	0.000	0.000	0.000
189	A	191	GLN	0	-0.035	-0.042	50.921	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.914	-0.943	53.774	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	193	ARG	1	0.921	0.961	55.370	0.021	0.021	0.000	0.000	0.000	0.000
192	A	194	VAL	0	0.029	0.021	56.439	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	195	TYR	0	-0.039	-0.010	54.201	0.002	0.002	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.048	0.009	58.574	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	GLY	0	-0.027	0.000	58.759	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	VAL	0	-0.003	-0.008	59.750	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.042	0.003	56.643	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:3:THR)