FMO DATABASE

FMODB ID: 7629K

Calculation Name: 3H8N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H8N

Chain ID: A

ChEMBL ID:

UniProt ID: P43632

Base Structure: X-ray

Registration Date: 2023-09-21

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1988857.04797
FMO2-HF: Nuclear repulsion	1912497.801996
FMO2-HF: Total energy	-76359.245975
FMO2-MP2: Total energy	-76579.31516

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:6:ARG)

Summations of interaction energy for fragment #1(A:6:ARG)

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.
-83.548	-77.181	4.867	-3.198	-8.038	-0.003

Interaction energy analysis for fragmet #1(A:6:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.959 / q_NPA : 0.970

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	8	PRO	0	-0.005	-0.007	3.765	0.016	1.642	-0.022	-0.599	-1.005	0.000
4	A	9	SER	0	-0.006	-0.006	6.606	1.837	1.837	0.000	0.000	0.000	0.000
5	A	10	PHE	0	-0.057	-0.048	8.709	-0.140	-0.140	0.000	0.000	0.000	0.000
6	A	11	LEU	0	0.028	0.022	11.837	0.882	0.882	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.023	0.012	15.261	-0.136	-0.136	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.055	-0.004	18.877	0.273	0.273	0.000	0.000	0.000	0.000
9	A	14	PRO	0	0.050	0.004	21.732	0.056	0.056	0.000	0.000	0.000	0.000
10	A	15	GLY	0	0.052	0.015	21.594	-0.274	-0.274	0.000	0.000	0.000	0.000
11	A	16	HIS	1	0.820	0.904	20.176	12.273	12.273	0.000	0.000	0.000	0.000
12	A	17	LEU	0	-0.043	-0.005	22.124	0.128	0.128	0.000	0.000	0.000	0.000
13	A	18	VAL	0	0.015	0.005	25.175	0.151	0.151	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.967	0.988	27.909	8.827	8.827	0.000	0.000	0.000	0.000
15	A	20	SER	0	0.072	0.023	31.016	-0.291	-0.291	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-1.003	-1.008	32.517	-8.246	-8.246	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.919	-0.938	30.397	-9.560	-9.560	0.000	0.000	0.000	0.000
18	A	23	THR	0	-0.051	-0.028	27.205	-0.164	-0.164	0.000	0.000	0.000	0.000
19	A	24	VAL	0	-0.004	0.010	22.324	0.086	0.086	0.000	0.000	0.000	0.000
20	A	25	ILE	0	-0.008	-0.011	19.947	-0.282	-0.282	0.000	0.000	0.000	0.000
21	A	26	LEU	0	-0.003	-0.005	16.894	-0.180	-0.180	0.000	0.000	0.000	0.000
22	A	27	GLN	0	-0.013	-0.010	14.756	-0.831	-0.831	0.000	0.000	0.000	0.000
23	A	28	CYS	0	-0.043	-0.006	10.125	0.331	0.331	0.000	0.000	0.000	0.000
24	A	29	TRP	0	0.018	0.000	10.597	-0.116	-0.116	0.000	0.000	0.000	0.000
25	A	30	SER	0	-0.056	-0.026	5.539	-2.380	-2.380	0.000	0.000	0.000	0.000
26	A	31	ASP	-1	-0.818	-0.887	6.461	-27.671	-27.671	0.000	0.000	0.000	0.000
27	A	32	VAL	0	-0.081	-0.038	2.602	-2.460	-1.392	0.181	-0.310	-0.939	-0.004
28	A	33	MET	0	0.044	0.008	5.761	1.961	1.961	0.000	0.000	0.000	0.000
29	A	34	PHE	0	-0.078	-0.036	2.705	-6.909	-5.462	0.312	-0.492	-1.267	0.000
30	A	35	GLU	-1	-0.868	-0.916	6.992	-24.742	-24.742	0.000	0.000	0.000	0.000
31	A	36	HIS	1	0.839	0.900	8.897	26.907	26.907	0.000	0.000	0.000	0.000
32	A	37	PHE	0	0.031	0.013	8.738	-3.750	-3.750	0.000	0.000	0.000	0.000
33	A	38	LEU	0	-0.024	-0.018	10.703	2.496	2.496	0.000	0.000	0.000	0.000
34	A	39	LEU	0	0.003	0.006	11.714	-1.202	-1.202	0.000	0.000	0.000	0.000
35	A	40	HIS	0	-0.023	-0.028	13.689	1.324	1.324	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.862	0.953	15.240	13.086	13.086	0.000	0.000	0.000	0.000
37	A	42	GLU	-1	-0.879	-0.964	15.148	-16.964	-16.964	0.000	0.000	0.000	0.000
38	A	43	GLY	0	0.014	0.007	19.171	0.587	0.587	0.000	0.000	0.000	0.000
39	A	44	LYS	1	0.931	0.942	22.592	10.318	10.318	0.000	0.000	0.000	0.000
40	A	45	PHE	0	0.015	0.010	24.996	-0.095	-0.095	0.000	0.000	0.000	0.000
41	A	46	ASN	0	0.002	0.037	19.600	0.251	0.251	0.000	0.000	0.000	0.000
42	A	47	ASN	0	0.018	-0.014	19.877	0.396	0.396	0.000	0.000	0.000	0.000
43	A	48	THR	0	0.010	0.013	15.017	-0.747	-0.747	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.024	0.006	16.856	0.663	0.663	0.000	0.000	0.000	0.000
45	A	50	HIS	0	0.060	0.023	13.829	-2.164	-2.164	0.000	0.000	0.000	0.000
46	A	51	LEU	0	-0.005	-0.002	14.712	1.232	1.232	0.000	0.000	0.000	0.000
47	A	52	ILE	0	-0.020	-0.010	13.752	-1.616	-1.616	0.000	0.000	0.000	0.000
48	A	53	GLY	0	-0.038	-0.011	13.646	0.510	0.510	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.888	-0.943	12.889	-21.831	-21.831	0.000	0.000	0.000	0.000
50	A	55	HIS	0	0.044	0.040	10.844	-1.328	-1.328	0.000	0.000	0.000	0.000
51	A	56	HIS	0	-0.099	-0.054	13.814	1.554	1.554	0.000	0.000	0.000	0.000
52	A	57	ASP	-1	-0.880	-0.941	14.992	-19.350	-19.350	0.000	0.000	0.000	0.000
53	A	58	GLY	0	-0.038	0.002	13.971	1.063	1.063	0.000	0.000	0.000	0.000
54	A	59	VAL	0	-0.010	-0.005	11.614	-1.660	-1.660	0.000	0.000	0.000	0.000
55	A	60	SER	0	0.007	-0.014	9.320	0.989	0.989	0.000	0.000	0.000	0.000
56	A	61	LYS	1	0.947	0.961	11.406	16.968	16.968	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.022	0.024	13.492	0.568	0.568	0.000	0.000	0.000	0.000
58	A	63	ASN	0	-0.021	-0.014	15.264	-0.592	-0.592	0.000	0.000	0.000	0.000
59	A	64	PHE	0	0.032	-0.003	13.859	0.570	0.570	0.000	0.000	0.000	0.000
60	A	65	SER	0	-0.010	0.009	19.101	0.356	0.356	0.000	0.000	0.000	0.000
61	A	66	ILE	0	-0.004	-0.004	20.515	-0.141	-0.141	0.000	0.000	0.000	0.000
62	A	67	GLY	0	0.050	0.019	23.853	0.254	0.254	0.000	0.000	0.000	0.000
63	A	68	PRO	0	-0.009	-0.030	27.549	-0.140	-0.140	0.000	0.000	0.000	0.000
64	A	69	MET	0	-0.059	0.004	25.158	-0.159	-0.159	0.000	0.000	0.000	0.000
65	A	70	MET	0	0.051	0.017	28.778	0.466	0.466	0.000	0.000	0.000	0.000
66	A	71	PRO	0	0.040	0.010	28.600	-0.438	-0.438	0.000	0.000	0.000	0.000
67	A	72	VAL	0	-0.011	0.009	27.684	-0.200	-0.200	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.064	-0.025	24.520	-0.475	-0.475	0.000	0.000	0.000	0.000
69	A	74	ALA	0	0.029	0.038	23.808	-0.499	-0.499	0.000	0.000	0.000	0.000
70	A	75	GLY	0	0.033	0.002	22.698	0.065	0.065	0.000	0.000	0.000	0.000
71	A	76	THR	0	-0.018	-0.014	16.536	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	77	TYR	0	-0.055	-0.055	16.020	-0.337	-0.337	0.000	0.000	0.000	0.000
73	A	78	ARG	1	0.891	0.959	9.783	20.649	20.649	0.000	0.000	0.000	0.000
74	A	80	TYR	0	0.001	0.003	6.995	-1.165	-1.165	0.000	0.000	0.000	0.000
75	A	81	GLY	0	0.034	0.025	5.750	3.290	3.290	0.000	0.000	0.000	0.000
76	A	82	SER	0	-0.012	-0.022	4.897	-5.517	-5.517	0.000	0.000	0.000	0.000
77	A	83	VAL	0	0.078	0.031	4.133	-0.778	-0.665	-0.001	-0.011	-0.102	0.000
78	A	84	PRO	0	-0.013	0.009	6.400	3.700	3.700	0.000	0.000	0.000	0.000
79	A	85	HIS	0	0.010	-0.001	9.358	0.888	0.888	0.000	0.000	0.000	0.000
80	A	86	SER	0	-0.019	0.059	12.056	-0.767	-0.767	0.000	0.000	0.000	0.000
81	A	87	PRO	0	-0.005	-0.052	13.083	0.299	0.299	0.000	0.000	0.000	0.000
82	A	88	TYR	0	-0.012	-0.027	8.571	0.488	0.488	0.000	0.000	0.000	0.000
83	A	89	GLN	0	0.013	-0.004	5.243	-3.630	-3.630	0.000	0.000	0.000	0.000
84	A	90	LEU	0	-0.058	-0.011	4.930	-5.479	-5.408	-0.001	-0.003	-0.067	0.000
85	A	91	SER	0	-0.044	-0.034	2.050	-5.567	-4.753	2.337	-0.975	-2.177	0.004
86	A	92	ALA	0	-0.062	-0.026	2.293	6.075	7.133	2.059	-0.767	-2.350	-0.003
87	A	93	PRO	0	0.072	0.032	3.978	-0.866	-0.696	0.002	-0.041	-0.131	0.000
88	A	94	SER	0	0.055	0.041	5.892	-1.879	-1.879	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.876	-0.939	8.432	-20.957	-20.957	0.000	0.000	0.000	0.000
90	A	96	PRO	0	-0.024	-0.014	10.533	-0.137	-0.137	0.000	0.000	0.000	0.000
91	A	97	LEU	0	0.014	0.014	14.018	0.578	0.578	0.000	0.000	0.000	0.000
92	A	98	ASP	-1	-0.836	-0.911	16.705	-13.877	-13.877	0.000	0.000	0.000	0.000
93	A	99	MET	0	-0.022	0.001	18.634	0.480	0.480	0.000	0.000	0.000	0.000
94	A	100	VAL	0	0.023	0.005	22.654	0.240	0.240	0.000	0.000	0.000	0.000
95	A	101	ILE	0	0.029	0.034	25.960	0.038	0.038	0.000	0.000	0.000	0.000
96	A	102	ILE	0	-0.013	-0.009	28.983	0.327	0.327	0.000	0.000	0.000	0.000
97	A	103	GLY	0	-0.099	-0.075	31.527	0.065	0.065	0.000	0.000	0.000	0.000
98	A	104	LEU	0	0.034	0.026	33.352	0.091	0.091	0.000	0.000	0.000	0.000
99	A	105	TYR	0	0.025	0.021	35.131	0.234	0.234	0.000	0.000	0.000	0.000
100	A	106	GLU	-1	-0.894	-0.945	38.950	-6.855	-6.855	0.000	0.000	0.000	0.000
101	A	107	LYS	1	0.871	0.947	38.559	7.026	7.026	0.000	0.000	0.000	0.000
102	A	108	PRO	0	-0.012	0.000	36.501	0.187	0.187	0.000	0.000	0.000	0.000
103	A	109	SER	0	-0.041	-0.020	39.783	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	110	LEU	0	0.027	-0.007	35.670	-0.113	-0.113	0.000	0.000	0.000	0.000
105	A	111	SER	0	-0.034	-0.009	39.757	0.150	0.150	0.000	0.000	0.000	0.000
106	A	112	ALA	0	0.041	0.015	40.189	-0.127	-0.127	0.000	0.000	0.000	0.000
107	A	113	GLN	0	0.011	0.042	41.104	0.268	0.268	0.000	0.000	0.000	0.000
108	A	114	PRO	0	0.029	-0.004	41.670	-0.148	-0.148	0.000	0.000	0.000	0.000
109	A	115	GLY	0	0.046	-0.004	43.278	0.138	0.138	0.000	0.000	0.000	0.000
110	A	116	PRO	0	-0.020	-0.009	40.747	-0.122	-0.122	0.000	0.000	0.000	0.000
111	A	117	THR	0	-0.016	-0.001	40.280	-0.147	-0.147	0.000	0.000	0.000	0.000
112	A	118	VAL	0	-0.005	0.012	38.062	0.122	0.122	0.000	0.000	0.000	0.000
113	A	119	GLN	0	0.059	0.042	40.654	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	120	ALA	0	0.021	-0.018	37.596	-0.099	-0.099	0.000	0.000	0.000	0.000
115	A	121	GLY	0	-0.019	-0.015	36.660	0.135	0.135	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.908	-0.951	37.661	-6.731	-6.731	0.000	0.000	0.000	0.000
117	A	123	ASN	0	-0.026	-0.017	36.566	-0.359	-0.359	0.000	0.000	0.000	0.000
118	A	124	VAL	0	0.005	0.012	37.058	0.166	0.166	0.000	0.000	0.000	0.000
119	A	125	THR	0	-0.001	-0.004	36.840	-0.243	-0.243	0.000	0.000	0.000	0.000
120	A	126	LEU	0	-0.027	0.001	34.410	0.157	0.157	0.000	0.000	0.000	0.000
121	A	127	SER	0	-0.004	-0.042	37.068	-0.119	-0.119	0.000	0.000	0.000	0.000
122	A	128	CYS	0	-0.070	-0.018	32.143	-0.190	-0.190	0.000	0.000	0.000	0.000
123	A	129	SER	0	0.013	0.002	38.485	0.111	0.111	0.000	0.000	0.000	0.000
124	A	130	SER	0	0.053	0.016	41.132	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	131	ARG	1	0.938	0.977	43.116	6.143	6.143	0.000	0.000	0.000	0.000
126	A	132	SER	0	0.010	0.012	42.000	0.060	0.060	0.000	0.000	0.000	0.000
127	A	133	SER	0	-0.013	-0.028	42.020	0.028	0.028	0.000	0.000	0.000	0.000
128	A	134	TYR	0	-0.058	-0.013	36.979	-0.145	-0.145	0.000	0.000	0.000	0.000
129	A	135	ASP	-1	-0.774	-0.888	35.533	-7.872	-7.872	0.000	0.000	0.000	0.000
130	A	136	MET	0	-0.123	-0.041	30.603	-0.117	-0.117	0.000	0.000	0.000	0.000
131	A	137	TYR	0	0.014	-0.002	33.348	0.078	0.078	0.000	0.000	0.000	0.000
132	A	138	HIS	1	0.866	0.907	27.704	9.525	9.525	0.000	0.000	0.000	0.000
133	A	139	LEU	0	0.005	0.006	29.533	0.185	0.185	0.000	0.000	0.000	0.000
134	A	140	SER	0	0.000	-0.007	27.371	-0.236	-0.236	0.000	0.000	0.000	0.000
135	A	141	ARG	1	0.881	0.950	26.696	9.952	9.952	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.865	-0.962	27.031	-9.204	-9.204	0.000	0.000	0.000	0.000
137	A	143	GLY	0	-0.020	-0.002	25.368	0.053	0.053	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.933	-0.958	22.463	-11.010	-11.010	0.000	0.000	0.000	0.000
139	A	145	ALA	0	-0.021	-0.016	18.813	0.080	0.080	0.000	0.000	0.000	0.000
140	A	146	HIS	0	-0.007	-0.004	16.442	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	147	GLU	-1	-0.795	-0.905	21.751	-10.940	-10.940	0.000	0.000	0.000	0.000
142	A	148	ARG	1	0.906	0.967	25.220	9.222	9.222	0.000	0.000	0.000	0.000
143	A	149	ARG	1	0.957	0.972	23.787	11.039	11.039	0.000	0.000	0.000	0.000
144	A	150	LEU	0	-0.012	0.000	29.091	-0.072	-0.072	0.000	0.000	0.000	0.000
145	A	151	PRO	0	0.032	0.005	32.290	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.053	-0.017	34.763	0.143	0.143	0.000	0.000	0.000	0.000
147	A	153	VAL	0	0.041	0.031	37.893	0.051	0.051	0.000	0.000	0.000	0.000
148	A	154	ARG	1	0.952	0.977	40.978	6.354	6.354	0.000	0.000	0.000	0.000
149	A	155	SER	0	-0.018	-0.009	44.316	0.132	0.132	0.000	0.000	0.000	0.000
150	A	156	ILE	0	0.053	0.015	47.389	0.010	0.010	0.000	0.000	0.000	0.000
151	A	157	ASN	0	-0.001	-0.005	50.066	0.144	0.144	0.000	0.000	0.000	0.000
152	A	158	GLY	0	-0.058	-0.032	49.203	0.051	0.051	0.000	0.000	0.000	0.000
153	A	159	THR	0	-0.066	-0.023	44.475	-0.037	-0.037	0.000	0.000	0.000	0.000
154	A	160	PHE	0	0.026	0.020	41.144	0.018	0.018	0.000	0.000	0.000	0.000
155	A	161	GLN	0	0.021	-0.014	40.433	-0.034	-0.034	0.000	0.000	0.000	0.000
156	A	162	ALA	0	0.004	0.012	35.760	-0.056	-0.056	0.000	0.000	0.000	0.000
157	A	163	ASP	-1	-0.808	-0.855	37.589	-7.119	-7.119	0.000	0.000	0.000	0.000
158	A	164	PHE	0	-0.033	-0.035	30.907	-0.185	-0.185	0.000	0.000	0.000	0.000
159	A	165	PRO	0	0.002	0.018	33.746	0.075	0.075	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.064	-0.056	32.080	-0.301	-0.301	0.000	0.000	0.000	0.000
161	A	167	GLY	0	-0.003	0.013	32.116	-0.212	-0.212	0.000	0.000	0.000	0.000
162	A	168	PRO	0	-0.002	-0.006	32.351	0.140	0.140	0.000	0.000	0.000	0.000
163	A	169	ALA	0	0.002	0.003	33.334	-0.231	-0.231	0.000	0.000	0.000	0.000
164	A	170	THR	0	0.039	0.026	30.351	0.069	0.069	0.000	0.000	0.000	0.000
165	A	171	HIS	0	-0.011	-0.014	29.559	0.028	0.028	0.000	0.000	0.000	0.000
166	A	172	GLY	0	0.035	0.022	32.568	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	173	GLY	0	0.009	-0.003	31.742	-0.329	-0.329	0.000	0.000	0.000	0.000
168	A	174	THR	0	0.029	0.022	31.946	0.318	0.318	0.000	0.000	0.000	0.000
169	A	175	TYR	0	0.008	-0.013	30.670	-0.384	-0.384	0.000	0.000	0.000	0.000
170	A	176	ARG	1	0.885	0.941	31.872	8.913	8.913	0.000	0.000	0.000	0.000
171	A	178	PHE	0	0.027	0.009	30.178	0.144	0.144	0.000	0.000	0.000	0.000
172	A	179	GLY	0	0.061	0.018	33.378	-0.060	-0.060	0.000	0.000	0.000	0.000
173	A	180	SER	0	0.005	0.011	31.924	-0.218	-0.218	0.000	0.000	0.000	0.000
174	A	181	PHE	0	0.031	0.020	34.006	0.143	0.143	0.000	0.000	0.000	0.000
175	A	182	ARG	1	0.912	0.951	32.180	8.542	8.542	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.954	-0.974	32.098	-8.760	-8.760	0.000	0.000	0.000	0.000
177	A	184	ALA	0	0.047	0.033	30.731	-0.284	-0.284	0.000	0.000	0.000	0.000
178	A	185	PRO	0	-0.045	-0.022	26.981	0.003	0.003	0.000	0.000	0.000	0.000
179	A	186	TYR	0	-0.071	-0.027	21.394	0.091	0.091	0.000	0.000	0.000	0.000
180	A	187	GLU	-1	-0.902	-0.954	27.578	-9.640	-9.640	0.000	0.000	0.000	0.000
181	A	188	TRP	0	-0.061	-0.050	26.402	0.261	0.261	0.000	0.000	0.000	0.000
182	A	189	SER	0	0.050	0.012	32.371	0.041	0.041	0.000	0.000	0.000	0.000
183	A	190	ASN	0	-0.050	-0.014	34.248	-0.374	-0.374	0.000	0.000	0.000	0.000
184	A	191	SER	0	0.001	-0.015	33.420	-0.043	-0.043	0.000	0.000	0.000	0.000
185	A	192	SER	0	-0.003	0.006	35.176	0.113	0.113	0.000	0.000	0.000	0.000
186	A	193	ASP	-1	-0.882	-0.934	37.012	-7.237	-7.237	0.000	0.000	0.000	0.000
187	A	194	PRO	0	-0.037	-0.028	35.810	-0.055	-0.055	0.000	0.000	0.000	0.000
188	A	195	LEU	0	0.020	0.033	36.529	0.202	0.202	0.000	0.000	0.000	0.000
189	A	196	LEU	0	-0.007	0.002	36.032	-0.232	-0.232	0.000	0.000	0.000	0.000
190	A	197	VAL	0	-0.011	-0.008	35.517	0.183	0.183	0.000	0.000	0.000	0.000
191	A	198	SER	0	-0.044	-0.023	36.528	-0.168	-0.168	0.000	0.000	0.000	0.000
192	A	199	VAL	0	0.012	0.011	35.184	0.122	0.122	0.000	0.000	0.000	0.000
193	A	200	THR	0	-0.035	-0.004	38.349	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ARG)