FMO DATABASE

FMODB ID: 94632

Calculation Name: 3QIV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QIV

Chain ID: A

ChEMBL ID:

UniProt ID: Q743I2

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	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	199
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2062389.708447
FMO2-HF: Nuclear repulsion	1988310.042932
FMO2-HF: Total energy	-74079.665515
FMO2-MP2: Total energy	-74293.595996

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:MET)

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

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.
0.38	2.589	9.994	-2.707	-9.498	-0.035

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.019

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	PHE	0	-0.084	-0.042	3.248	-2.407	-0.450	0.004	-0.863	-1.099	0.002
4	A	4	GLU	-1	-0.842	-0.912	2.674	-2.017	-0.925	0.150	-0.289	-0.953	-0.001
5	A	5	ASN	0	-0.104	-0.050	4.465	-0.014	0.041	-0.001	-0.016	-0.038	0.000
6	A	6	LYS	1	0.859	0.946	7.725	-0.254	-0.254	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.002	0.002	9.663	0.082	0.082	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.014	-0.001	12.208	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.000	0.002	13.032	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.016	0.013	14.115	0.031	0.031	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.034	0.027	17.038	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.001	-0.010	20.441	0.022	0.022	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.044	-0.043	17.046	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.030	0.011	18.290	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.034	0.014	20.454	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.021	-0.008	20.846	0.020	0.020	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.020	-0.003	17.511	0.011	0.011	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.051	0.023	17.191	0.061	0.061	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.029	-0.007	15.738	0.040	0.040	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.015	0.006	14.251	0.030	0.030	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.051	-0.052	12.837	0.135	0.135	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.008	0.001	11.541	0.154	0.154	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.783	-0.888	10.274	0.371	0.371	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.045	-0.015	8.366	0.040	0.040	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.015	-0.014	6.888	0.604	0.604	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.008	0.008	6.202	0.526	0.526	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.862	0.929	4.327	-0.944	-0.631	-0.001	-0.046	-0.266	0.000
28	A	28	GLU	-1	-0.801	-0.884	2.461	6.427	7.016	4.965	-1.968	-3.586	-0.010
29	A	29	GLY	0	0.061	0.010	2.462	-1.938	-3.158	4.776	-0.171	-3.386	-0.026
30	A	30	ALA	0	-0.058	-0.007	3.928	-0.801	-1.378	0.101	0.646	-0.170	0.000
31	A	31	ALA	0	0.004	-0.001	7.473	-0.083	-0.083	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.031	-0.023	9.925	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.025	-0.021	12.498	-0.082	-0.082	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.017	-0.013	14.912	0.035	0.035	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.021	0.007	17.286	-0.040	-0.040	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.822	-0.924	20.876	0.193	0.193	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.003	0.010	23.530	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.063	-0.032	25.561	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.053	0.009	24.419	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.900	-0.945	23.521	0.038	0.038	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.033	-0.013	22.819	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.039	0.011	19.939	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.791	-0.858	18.709	0.036	0.036	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.028	-0.011	18.691	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.008	-0.009	14.781	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.017	0.004	14.393	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.839	0.898	13.975	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.045	-0.023	11.240	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.042	0.021	8.924	-0.045	-0.045	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.055	-0.018	9.439	-0.113	-0.113	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.060	-0.033	11.011	-0.079	-0.079	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.909	-0.949	8.370	-0.354	-0.354	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.061	-0.014	7.066	-0.243	-0.243	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.003	0.009	6.010	-0.229	-0.229	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.029	-0.021	7.132	0.022	0.022	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.014	-0.006	9.773	0.127	0.127	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.058	0.002	12.711	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.001	-0.007	16.487	0.040	0.040	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.052	-0.040	19.182	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.025	0.017	22.311	0.014	0.014	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.027	-0.032	23.681	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.758	-0.840	26.755	0.110	0.110	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.011	0.024	25.110	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.043	-0.049	28.157	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.858	-0.925	31.156	0.078	0.078	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.018	-0.029	30.723	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.816	-0.888	30.342	0.078	0.078	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.029	0.037	29.407	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.020	0.008	26.222	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.806	0.865	25.630	-0.069	-0.069	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.017	0.018	26.528	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.009	0.028	21.839	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.014	-0.004	21.955	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.862	-0.941	22.363	0.078	0.078	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.842	0.920	20.610	-0.075	-0.075	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.019	0.002	17.283	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.070	-0.025	18.994	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.050	-0.016	20.609	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.843	-0.900	17.610	0.020	0.020	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.032	-0.009	14.216	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.005	0.010	15.919	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.078	-0.061	17.313	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.022	-0.018	16.183	0.014	0.014	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.752	-0.831	12.519	0.165	0.165	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.001	-0.011	9.223	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.030	-0.006	14.591	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.012	0.009	14.450	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.029	-0.034	17.517	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.018	-0.010	19.715	0.013	0.013	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.027	0.004	21.608	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.014	0.005	24.448	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.047	-0.015	27.593	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.041	0.011	25.953	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.007	-0.002	31.792	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.016	-0.017	35.076	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	MET	0	0.075	0.023	36.435	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.913	0.972	37.309	-0.093	-0.093	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.042	-0.027	37.408	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.875	-0.923	40.959	0.091	0.091	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.064	-0.035	43.661	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.015	-0.007	42.131	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.030	-0.011	45.877	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	THR	0	0.012	0.000	48.071	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.093	-0.012	40.757	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.807	-0.912	43.259	0.062	0.062	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.020	0.002	43.183	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.801	-0.892	41.594	0.069	0.069	0.000	0.000	0.000	0.000
108	A	108	TYR	0	0.003	-0.002	35.403	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	TYR	0	0.007	-0.005	38.239	0.006	0.006	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.874	0.917	38.660	-0.062	-0.062	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.831	0.909	33.570	-0.090	-0.090	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.003	-0.015	34.047	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.038	-0.018	33.751	0.011	0.011	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.025	-0.009	34.188	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.023	-0.022	28.796	0.007	0.007	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.011	-0.006	29.470	0.020	0.020	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.067	-0.024	29.810	0.011	0.011	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.826	-0.906	30.990	0.121	0.121	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.019	-0.011	28.003	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.029	0.003	25.017	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.001	0.023	25.714	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	TRP	0	-0.002	-0.009	28.028	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	CYS	0	0.015	0.010	23.160	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.030	0.003	23.453	0.010	0.010	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.870	0.931	24.515	-0.113	-0.113	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.023	0.000	25.018	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.046	0.018	20.407	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.031	0.022	22.175	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.905	0.959	23.627	-0.091	-0.091	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.822	0.916	21.722	-0.108	-0.108	0.000	0.000	0.000	0.000
131	A	131	MET	0	0.060	0.041	17.199	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.027	-0.024	20.140	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.897	0.954	22.456	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.837	0.898	12.958	-0.121	-0.121	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.001	0.020	17.779	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.002	-0.004	18.715	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.010	0.004	15.960	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.048	-0.006	14.605	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.006	-0.005	16.280	0.013	0.013	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.018	0.010	15.935	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.024	-0.025	18.773	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	142	GLN	0	0.078	0.065	20.444	0.037	0.037	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.028	-0.024	22.624	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.007	-0.006	25.591	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	156	LEU	0	0.029	-0.001	36.112	0.004	0.004	0.000	0.000	0.000	0.000
146	A	157	ALA	0	0.046	0.019	34.983	0.003	0.003	0.000	0.000	0.000	0.000
147	A	158	LYS	1	0.993	1.001	28.563	-0.201	-0.201	0.000	0.000	0.000	0.000
148	A	159	VAL	0	0.010	-0.001	30.823	0.010	0.010	0.000	0.000	0.000	0.000
149	A	160	GLY	0	0.015	0.026	32.934	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	161	ILE	0	0.065	0.035	26.320	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	162	ASN	0	-0.001	0.009	28.215	0.019	0.019	0.000	0.000	0.000	0.000
152	A	163	GLY	0	0.018	0.006	29.561	0.002	0.002	0.000	0.000	0.000	0.000
153	A	164	LEU	0	-0.006	-0.005	28.318	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	165	THR	0	0.014	-0.005	24.438	0.005	0.005	0.000	0.000	0.000	0.000
155	A	166	GLN	0	-0.008	-0.001	26.946	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	167	GLN	0	-0.033	-0.013	29.282	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	168	LEU	0	0.044	0.013	26.361	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	169	SER	0	0.006	0.016	25.688	0.000	0.000	0.000	0.000	0.000	0.000
159	A	170	ARG	1	0.863	0.918	26.645	-0.134	-0.134	0.000	0.000	0.000	0.000
160	A	171	GLU	-1	-0.925	-0.949	29.829	0.113	0.113	0.000	0.000	0.000	0.000
161	A	172	LEU	0	-0.062	-0.033	23.578	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	173	GLY	0	0.047	0.027	25.826	0.003	0.003	0.000	0.000	0.000	0.000
163	A	174	GLY	0	-0.032	-0.026	26.748	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	175	ARG	1	0.873	0.941	24.136	-0.119	-0.119	0.000	0.000	0.000	0.000
165	A	176	ASN	0	-0.026	-0.022	18.191	0.016	0.016	0.000	0.000	0.000	0.000
166	A	177	ILE	0	0.001	0.007	19.666	0.012	0.012	0.000	0.000	0.000	0.000
167	A	178	ARG	1	0.806	0.935	14.808	-0.460	-0.460	0.000	0.000	0.000	0.000
168	A	179	ILE	0	-0.004	0.000	19.688	0.015	0.015	0.000	0.000	0.000	0.000
169	A	180	ASN	0	-0.004	-0.013	19.094	-0.047	-0.047	0.000	0.000	0.000	0.000
170	A	181	ALA	0	0.012	0.015	21.400	0.009	0.009	0.000	0.000	0.000	0.000
171	A	182	ILE	0	0.042	0.031	17.621	0.004	0.004	0.000	0.000	0.000	0.000
172	A	183	ALA	0	-0.013	-0.012	22.293	-0.022	-0.022	0.000	0.000	0.000	0.000
173	A	184	PRO	0	0.010	0.021	23.282	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	216	PRO	0	-0.015	-0.035	19.921	0.002	0.002	0.000	0.000	0.000	0.000
175	A	217	ASP	-1	-0.893	-0.940	14.709	0.524	0.524	0.000	0.000	0.000	0.000
176	A	218	ASP	-1	-0.858	-0.927	14.949	0.596	0.596	0.000	0.000	0.000	0.000
177	A	219	LEU	0	-0.077	-0.041	16.642	0.040	0.040	0.000	0.000	0.000	0.000
178	A	220	VAL	0	0.025	0.012	11.460	0.032	0.032	0.000	0.000	0.000	0.000
179	A	221	GLY	0	0.047	0.031	11.716	0.155	0.155	0.000	0.000	0.000	0.000
180	A	222	MET	0	-0.023	-0.007	12.607	0.067	0.067	0.000	0.000	0.000	0.000
181	A	223	CYS	0	-0.054	-0.032	13.944	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	224	LEU	0	0.058	0.018	7.522	-0.070	-0.070	0.000	0.000	0.000	0.000
183	A	225	PHE	0	0.005	0.009	10.693	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	226	LEU	0	-0.021	-0.005	12.204	-0.108	-0.108	0.000	0.000	0.000	0.000
185	A	227	LEU	0	-0.016	0.001	11.200	-0.123	-0.123	0.000	0.000	0.000	0.000
186	A	228	SER	0	-0.055	-0.024	9.638	-0.084	-0.084	0.000	0.000	0.000	0.000
187	A	229	ASP	-1	-0.841	-0.934	10.891	0.194	0.194	0.000	0.000	0.000	0.000
188	A	230	GLU	-1	-0.869	-0.943	9.385	1.070	1.070	0.000	0.000	0.000	0.000
189	A	231	ALA	0	-0.046	-0.008	13.600	-0.060	-0.060	0.000	0.000	0.000	0.000
190	A	232	SER	0	-0.001	-0.016	16.151	-0.055	-0.055	0.000	0.000	0.000	0.000
191	A	233	TRP	0	-0.036	-0.019	18.071	-0.040	-0.040	0.000	0.000	0.000	0.000
192	A	234	ILE	0	-0.050	-0.012	18.157	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	235	THR	0	0.064	0.017	20.349	0.027	0.027	0.000	0.000	0.000	0.000
194	A	236	GLY	0	-0.041	-0.015	22.893	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	237	GLN	0	-0.059	-0.025	23.372	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	238	ILE	0	-0.026	-0.022	23.962	0.015	0.015	0.000	0.000	0.000	0.000
197	A	239	PHE	0	0.023	0.010	21.206	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	240	ASN	0	-0.047	-0.024	23.764	0.002	0.002	0.000	0.000	0.000	0.000
199	A	241	VAL	0	0.026	0.015	20.731	0.004	0.004	0.000	0.000	0.000	0.000

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