FMO DATABASE

FMODB ID: YY562

Calculation Name: 3MTV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MTV

Chain ID: A

ChEMBL ID:

UniProt ID: B2ZAB4

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	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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2241473.188908
FMO2-HF: Nuclear repulsion	2161697.459505
FMO2-HF: Total energy	-79775.729403
FMO2-MP2: Total energy	-80012.481729

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:1:ALA)

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

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.
-2.319	-0.742	3.98	-3.341	-2.215	-0.003

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / q_NPA : -0.025

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	3	VAL	0	-0.080	-0.044	3.892	0.742	2.216	-0.005	-0.854	-0.616	0.001
4	A	4	TYR	0	0.030	0.020	6.186	0.146	0.146	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.833	-0.906	9.982	-0.171	-0.171	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.024	-0.032	12.230	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.008	-0.001	14.998	0.049	0.049	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.874	0.920	17.183	0.162	0.162	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.016	0.016	18.482	0.022	0.022	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.012	0.005	14.118	0.025	0.025	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.012	-0.002	9.871	-0.058	-0.058	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.003	-0.017	8.732	0.167	0.167	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.043	-0.012	4.014	-0.312	-0.215	-0.001	-0.015	-0.081	0.000
14	A	14	VAL	0	0.021	-0.015	4.480	0.625	0.761	-0.001	-0.015	-0.119	0.000
15	A	15	ALA	0	0.034	0.025	1.971	-2.096	-2.347	3.978	-2.442	-1.284	-0.004
16	A	16	GLY	0	0.027	0.032	3.730	0.420	0.541	0.009	-0.015	-0.115	0.000
17	A	17	GLY	0	0.007	0.002	7.253	-0.430	-0.430	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.870	0.927	7.691	-1.098	-1.098	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.064	0.032	6.852	0.027	0.027	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.007	-0.001	7.633	0.051	0.051	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.029	0.006	9.337	-0.177	-0.177	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.037	0.021	10.601	0.086	0.086	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.026	-0.001	12.291	-0.065	-0.065	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.859	0.966	13.515	0.242	0.242	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.076	0.024	14.146	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.083	0.033	16.899	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.086	-0.043	18.259	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.871	-0.951	16.971	-0.137	-0.137	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.053	-0.023	13.118	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.852	0.927	14.650	0.258	0.258	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.054	0.038	8.633	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.886	-0.950	11.698	-0.997	-0.997	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.036	-0.017	12.605	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.030	0.029	12.442	-0.077	-0.077	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.080	0.039	11.664	0.135	0.135	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.832	0.912	14.890	0.373	0.373	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.898	-0.953	14.758	-0.424	-0.424	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.044	0.006	10.289	0.028	0.028	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.930	0.974	14.585	0.357	0.357	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.019	0.005	17.019	0.040	0.040	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.084	-0.007	12.455	0.041	0.041	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.036	0.057	14.287	0.037	0.037	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.008	-0.021	15.219	0.023	0.023	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.959	0.995	17.420	0.070	0.070	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.093	0.043	11.802	0.024	0.024	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.027	0.002	15.787	0.019	0.019	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.009	0.020	16.953	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.047	-0.044	19.432	0.017	0.017	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.017	0.020	16.388	0.019	0.019	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.025	0.015	17.715	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.013	0.001	14.305	0.032	0.032	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.012	0.008	11.538	0.052	0.052	0.000	0.000	0.000	0.000
53	A	53	HIS	0	-0.055	-0.028	12.593	0.087	0.087	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.025	0.022	8.735	-0.031	-0.031	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.008	0.004	11.320	-0.045	-0.045	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.798	-0.868	11.633	0.358	0.358	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.075	-0.040	13.046	-0.049	-0.049	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.027	-0.044	15.124	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.850	0.923	16.812	-0.323	-0.323	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.026	0.026	16.963	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.002	-0.004	20.457	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.014	-0.009	17.991	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.056	0.027	23.548	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.050	-0.014	26.217	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.036	-0.008	24.794	0.007	0.007	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.023	0.025	27.119	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.055	-0.029	29.277	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.062	0.031	27.967	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.005	-0.002	26.890	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.021	-0.006	23.181	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.039	-0.027	21.542	0.007	0.007	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.809	0.926	19.897	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.033	0.020	23.312	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.898	-0.954	23.137	0.056	0.056	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.070	-0.028	22.710	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.008	-0.006	26.777	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.011	0.016	28.967	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.027	-0.027	25.311	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	CYS	0	-0.083	-0.054	22.298	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.003	0.012	21.297	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.085	0.080	25.109	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.027	0.014	27.521	0.013	0.013	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.896	-0.925	29.651	0.070	0.070	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.108	-0.115	25.191	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.019	0.008	24.278	0.020	0.020	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.033	-0.012	25.544	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.867	-0.933	28.773	0.075	0.075	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.041	-0.012	31.287	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.001	-0.013	32.154	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	CYS	0	-0.050	0.014	30.807	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	TRP	0	0.012	-0.016	34.016	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	TRP	0	0.029	0.005	35.732	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ARG	1	1.022	1.042	34.145	-0.115	-0.115	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.019	-0.030	35.817	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.087	-0.045	39.486	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.854	-0.934	42.118	0.082	0.082	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.093	-0.025	44.168	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.034	-0.026	45.782	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.058	0.050	48.554	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.118	0.057	49.404	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.886	-0.961	49.458	0.051	0.051	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.012	-0.015	48.207	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	GLN	0	0.003	0.020	45.088	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.027	-0.009	45.534	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.872	0.935	46.623	-0.047	-0.047	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.797	-0.895	43.429	0.071	0.071	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.028	-0.001	41.457	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.967	0.975	42.395	-0.047	-0.047	0.000	0.000	0.000	0.000
109	A	109	HIS	0	-0.034	-0.008	43.809	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.027	-0.033	38.886	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ASN	0	0.024	-0.017	39.779	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.081	0.007	41.191	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.072	-0.017	38.917	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.031	0.015	36.432	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.027	-0.024	34.165	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	GLN	0	0.008	0.051	35.283	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.048	-0.025	31.548	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.964	0.988	26.521	-0.073	-0.073	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.036	-0.026	25.993	0.009	0.009	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.043	0.033	29.113	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.049	-0.033	32.118	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.007	-0.001	31.402	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.079	0.042	31.358	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.939	0.966	31.815	-0.126	-0.126	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.026	0.000	35.494	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.037	0.012	33.802	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.021	-0.019	36.507	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.975	1.003	38.105	-0.092	-0.092	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.882	0.954	40.372	-0.076	-0.076	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.100	0.017	39.241	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.013	0.018	42.185	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.074	-0.034	43.917	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.089	-0.068	45.198	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.017	0.038	47.292	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.009	0.000	43.354	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.764	0.853	42.010	-0.092	-0.092	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.011	0.020	37.274	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.016	-0.006	38.211	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.069	-0.040	33.398	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.578	-0.810	35.347	0.128	0.128	0.000	0.000	0.000	0.000
141	A	141	THR	0	0.085	0.005	34.073	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	HIS	0	-0.132	-0.105	34.600	0.009	0.009	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.171	-0.082	36.625	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.004	-0.014	35.942	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.029	0.009	33.582	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.005	0.033	28.507	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.060	-0.028	27.506	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.027	-0.044	24.543	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.012	0.005	17.974	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.064	0.016	17.990	0.019	0.019	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.039	-0.005	14.568	0.030	0.030	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.012	-0.017	13.588	0.100	0.100	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.982	0.998	14.243	-0.791	-0.791	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.954	-0.980	16.491	0.490	0.490	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.015	-0.001	18.582	-0.052	-0.052	0.000	0.000	0.000	0.000
156	A	156	TRP	0	-0.067	-0.048	18.828	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.006	0.002	20.804	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.912	0.919	23.001	-0.213	-0.213	0.000	0.000	0.000	0.000
159	A	159	HIS	0	0.010	-0.012	25.855	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.029	-0.002	28.121	0.011	0.011	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.877	0.951	28.139	-0.198	-0.198	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.031	0.004	32.252	0.008	0.008	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.068	-0.050	32.460	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.899	-0.955	32.331	0.122	0.122	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.871	-0.900	32.526	0.119	0.119	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.045	0.019	29.261	0.013	0.013	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.051	-0.035	24.673	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.064	0.045	24.875	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.016	0.002	21.272	0.030	0.030	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.002	-0.002	18.279	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.035	-0.029	19.148	0.021	0.021	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.949	-0.970	18.323	0.458	0.458	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.883	-0.931	21.957	0.238	0.238	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.072	-0.034	23.634	0.020	0.020	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.014	-0.019	25.034	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.880	1.047	28.728	-0.171	-0.171	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.026	0.009	32.241	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.881	0.926	35.280	-0.114	-0.114	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.042	-0.028	38.861	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.806	-0.881	41.065	0.095	0.095	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.070	0.023	44.582	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.041	-0.017	45.636	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.018	-0.016	47.089	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.002	0.011	49.607	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.005	-0.001	48.892	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.002	-0.001	42.002	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.046	0.028	45.779	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.059	0.045	45.046	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.884	0.917	43.274	-0.102	-0.102	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.880	-0.937	39.669	0.119	0.119	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.866	-0.903	38.519	0.126	0.126	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.864	0.908	36.135	-0.140	-0.140	0.000	0.000	0.000	0.000
193	A	193	ILE	0	0.063	0.039	37.578	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.029	0.005	30.239	0.007	0.007	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.946	0.985	31.881	-0.163	-0.163	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.074	0.026	31.769	0.012	0.012	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.019	0.027	28.964	0.007	0.007	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.029	-0.032	29.425	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	199	HIS	0	-0.035	-0.040	26.557	0.009	0.009	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.917	0.990	22.769	-0.248	-0.248	0.000	0.000	0.000	0.000
201	A	201	TRP	0	-0.004	0.004	26.990	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.045	0.020	27.752	0.015	0.015	0.000	0.000	0.000	0.000

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