FMO DATABASE

FMODB ID: G6K71

Calculation Name: 3EDM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EDM

Chain ID: A

ChEMBL ID:

UniProt ID: A9CEK0

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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2430986.680051
FMO2-HF: Nuclear repulsion	2349789.819005
FMO2-HF: Total energy	-81196.861045
FMO2-MP2: Total energy	-81433.224485

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:2:GLN)

Summations of interaction energy for fragment #1(A:2:GLN)

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.
-4.634	1.382	3.38	-4.809	-4.586	-0.032

Interaction energy analysis for fragmet #1(A:2:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.021

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	4	PHE	0	-0.005	-0.011	3.294	-0.691	1.263	-0.002	-0.888	-1.064	0.002
4	A	5	THR	0	0.025	0.019	2.103	-1.199	0.312	2.761	-2.202	-2.070	-0.014
5	A	6	ASN	0	-0.063	-0.029	4.298	0.431	0.554	0.000	-0.071	-0.052	0.000
6	A	7	ARG	1	0.833	0.906	7.605	0.448	0.448	0.000	0.000	0.000	0.000
7	A	8	THR	0	0.027	0.011	9.420	-0.198	-0.198	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.040	-0.019	9.854	0.109	0.109	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.026	0.009	12.902	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.018	-0.013	14.388	0.050	0.050	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.044	0.023	17.188	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.040	0.005	21.005	0.026	0.026	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.030	-0.009	19.208	0.012	0.012	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.014	0.011	21.140	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.814	0.919	23.209	0.098	0.098	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.756	-0.863	21.887	-0.185	-0.185	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.037	0.016	18.338	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.040	0.020	17.932	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.769	0.860	16.887	0.186	0.186	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.006	0.010	15.888	-0.049	-0.049	0.000	0.000	0.000	0.000
21	A	22	CYS	0	-0.048	-0.034	13.534	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.010	-0.003	12.213	-0.071	-0.071	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.051	0.021	11.691	-0.114	-0.114	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.845	0.924	8.267	-0.268	-0.268	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.021	-0.004	7.678	-0.065	-0.065	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.000	0.011	6.601	-0.429	-0.429	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.010	-0.016	6.618	-0.354	-0.354	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.780	-0.841	3.102	0.466	0.918	0.031	-0.115	-0.368	0.000
29	A	30	GLY	0	-0.013	-0.009	2.613	-5.321	-3.387	0.591	-1.524	-1.001	-0.020
30	A	31	ALA	0	-0.011	0.006	4.400	0.476	0.518	-0.001	-0.009	-0.031	0.000
31	A	32	ASN	0	-0.017	0.000	7.371	-0.076	-0.076	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.010	0.001	10.292	0.109	0.109	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.030	0.020	12.784	0.035	0.035	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.019	-0.003	16.120	0.020	0.020	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.045	0.016	18.347	0.006	0.006	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.026	-0.021	22.006	0.007	0.007	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.032	-0.007	24.418	0.003	0.003	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.013	-0.002	27.736	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.046	0.023	29.843	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.016	-0.007	25.216	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.833	-0.918	25.097	-0.179	-0.179	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.022	-0.010	22.674	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.020	-0.001	20.452	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.011	0.009	20.230	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.002	-0.007	19.415	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.025	0.008	16.248	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.040	-0.009	16.100	-0.065	-0.065	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.022	0.011	17.324	-0.044	-0.044	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.831	-0.910	15.070	-0.505	-0.505	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.038	-0.029	11.927	-0.090	-0.090	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.824	-0.884	13.195	-0.666	-0.666	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.771	0.879	15.438	0.452	0.452	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.085	-0.034	8.964	-0.054	-0.054	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.043	-0.020	11.148	-0.174	-0.174	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.842	0.922	7.860	1.775	1.775	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.006	-0.024	12.609	0.083	0.083	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.034	-0.016	14.361	-0.043	-0.043	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.047	-0.013	15.490	0.045	0.045	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.006	-0.001	18.345	0.009	0.009	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.033	-0.023	20.508	0.016	0.016	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.887	0.956	23.594	0.145	0.145	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.005	-0.022	25.884	0.005	0.005	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.851	-0.892	27.411	-0.101	-0.101	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.046	-0.035	24.076	0.003	0.003	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.044	-0.036	28.580	0.009	0.009	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.017	-0.011	31.424	0.012	0.012	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.049	0.010	31.384	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.064	0.037	31.433	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.815	-0.894	29.535	-0.134	-0.134	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.031	-0.016	26.475	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.886	-0.957	26.603	-0.091	-0.091	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.001	0.012	27.404	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.011	-0.003	23.498	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.001	-0.005	21.960	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.077	-0.049	22.845	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.075	0.048	23.610	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.033	-0.015	18.839	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.043	-0.026	19.276	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.930	-0.966	20.677	-0.207	-0.207	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.878	0.958	17.372	0.476	0.476	0.000	0.000	0.000	0.000
81	A	82	PHE	0	-0.030	-0.045	14.825	-0.049	-0.049	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.017	0.028	15.911	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.933	-0.979	16.326	-0.075	-0.075	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.014	-0.006	15.537	-0.071	-0.071	0.000	0.000	0.000	0.000
85	A	86	HIS	0	0.051	0.029	12.302	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.032	0.019	13.778	0.076	0.076	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.038	0.005	14.716	-0.051	-0.051	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.018	0.003	14.434	0.049	0.049	0.000	0.000	0.000	0.000
89	A	90	HIS	0	0.027	0.023	17.638	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.002	-0.012	18.925	0.024	0.024	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.002	0.011	21.998	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.007	0.010	25.208	0.014	0.014	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.064	-0.043	28.317	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.002	-0.004	29.989	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.013	0.008	32.825	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.023	0.004	35.100	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.852	0.924	34.685	0.028	0.028	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.922	0.963	39.942	0.028	0.028	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.055	-0.066	42.869	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.026	-0.010	45.456	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.004	0.006	46.579	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.828	-0.882	46.286	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	104	MET	0	-0.101	-0.024	42.166	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.790	-0.877	45.475	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.863	-0.945	44.721	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.006	0.001	43.373	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	PHE	0	-0.015	-0.009	38.901	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	109	TRP	0	0.007	-0.006	39.798	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	HIS	0	0.007	-0.024	38.889	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	GLN	0	0.027	0.041	36.457	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.028	-0.019	34.615	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.016	-0.005	33.899	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.802	-0.871	33.703	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.039	-0.021	29.853	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.085	-0.046	29.269	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.019	-0.006	29.014	0.004	0.004	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.009	-0.020	30.429	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.003	-0.021	28.149	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.028	0.000	24.564	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	121	PHE	0	-0.001	-0.001	27.019	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.029	0.016	29.169	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.008	-0.011	23.900	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.010	0.009	24.181	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.893	0.956	25.239	0.059	0.059	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.040	-0.045	26.437	0.003	0.003	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.004	-0.005	21.508	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.023	0.015	22.966	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	129	PRO	0	-0.050	-0.024	23.820	0.006	0.006	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.912	0.970	21.681	0.146	0.146	0.000	0.000	0.000	0.000
130	A	131	MET	0	-0.024	0.010	17.961	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.051	0.044	16.130	0.031	0.031	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.938	0.939	18.154	-0.184	-0.184	0.000	0.000	0.000	0.000
133	A	134	GLY	0	-0.040	-0.021	16.818	0.008	0.008	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.009	0.017	15.522	0.009	0.009	0.000	0.000	0.000	0.000
135	A	136	ALA	0	-0.033	-0.019	15.097	0.053	0.053	0.000	0.000	0.000	0.000
136	A	137	ILE	0	0.021	0.000	16.833	-0.062	-0.062	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.039	-0.021	15.704	0.041	0.041	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.012	-0.031	18.911	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	140	PHE	0	0.059	0.019	20.354	0.015	0.015	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.012	-0.012	23.511	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	142	SER	0	0.014	-0.015	26.199	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	143	GLN	0	0.099	0.049	26.984	0.010	0.010	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.006	0.009	30.381	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.050	-0.029	31.474	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.752	0.849	27.615	-0.102	-0.102	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.868	-0.940	34.049	0.038	0.038	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.008	0.020	36.316	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.041	-0.026	35.761	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.022	0.017	36.694	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	PRO	0	0.030	-0.007	38.507	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.014	0.012	40.211	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.013	-0.011	36.016	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.085	0.051	37.205	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.056	0.037	38.313	0.003	0.003	0.000	0.000	0.000	0.000
155	A	156	TYR	0	0.017	0.005	29.100	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.027	0.022	33.403	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.015	-0.007	34.233	0.007	0.007	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.043	-0.021	32.545	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.846	0.933	27.139	0.024	0.024	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.083	0.036	30.428	0.009	0.009	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.017	-0.005	32.500	0.007	0.007	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.008	-0.001	26.459	0.005	0.005	0.000	0.000	0.000	0.000
163	A	164	MET	0	-0.041	0.004	28.187	0.012	0.012	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.005	-0.010	29.257	0.014	0.014	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.020	0.009	26.622	0.007	0.007	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.003	0.002	24.286	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.916	0.958	26.759	-0.083	-0.083	0.000	0.000	0.000	0.000
168	A	169	GLY	0	-0.012	-0.007	28.782	0.008	0.008	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.058	0.021	25.272	0.004	0.004	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.008	-0.001	25.218	0.003	0.003	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.881	0.943	26.273	-0.089	-0.089	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.981	-0.977	29.138	0.037	0.037	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.001	0.002	24.464	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.002	0.029	24.193	0.005	0.005	0.000	0.000	0.000	0.000
175	A	176	PRO	0	-0.033	-0.038	23.520	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.837	0.922	21.290	0.021	0.021	0.000	0.000	0.000	0.000
177	A	178	ILE	0	0.018	0.019	19.898	0.004	0.004	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.866	0.950	13.110	-0.285	-0.285	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.011	0.009	20.297	-0.037	-0.037	0.000	0.000	0.000	0.000
180	A	181	ASN	0	0.000	-0.011	18.674	0.032	0.032	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.007	0.016	21.300	-0.030	-0.030	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.012	0.017	18.513	0.028	0.028	0.000	0.000	0.000	0.000
183	A	184	CYS	0	-0.075	-0.049	21.747	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.019	0.020	22.548	0.011	0.011	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.012	0.018	25.030	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	MET	0	-0.086	-0.057	27.653	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	188	ILE	0	0.008	0.019	25.432	0.006	0.006	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.024	-0.027	29.494	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.042	-0.014	32.884	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	213	ARG	1	0.991	0.994	21.612	-0.101	-0.101	0.000	0.000	0.000	0.000
191	A	214	GLU	-1	-0.886	-0.942	26.265	0.017	0.017	0.000	0.000	0.000	0.000
192	A	215	GLY	0	0.019	0.017	21.945	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	216	SER	0	0.010	-0.020	20.268	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	217	SER	0	0.014	-0.035	19.544	0.026	0.026	0.000	0.000	0.000	0.000
195	A	218	GLU	-1	-0.818	-0.881	16.051	-0.235	-0.235	0.000	0.000	0.000	0.000
196	A	219	ASP	-1	-0.846	-0.907	15.363	0.019	0.019	0.000	0.000	0.000	0.000
197	A	220	VAL	0	-0.035	-0.026	16.678	0.037	0.037	0.000	0.000	0.000	0.000
198	A	221	ALA	0	0.025	0.008	13.606	0.024	0.024	0.000	0.000	0.000	0.000
199	A	222	GLY	0	0.006	0.009	12.226	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	223	LEU	0	-0.033	-0.006	12.902	0.090	0.090	0.000	0.000	0.000	0.000
201	A	224	VAL	0	0.005	-0.019	13.970	0.038	0.038	0.000	0.000	0.000	0.000
202	A	225	ALA	0	0.024	0.010	9.161	0.003	0.003	0.000	0.000	0.000	0.000
203	A	226	PHE	0	-0.020	-0.011	10.842	0.021	0.021	0.000	0.000	0.000	0.000
204	A	227	LEU	0	0.015	0.020	12.049	0.063	0.063	0.000	0.000	0.000	0.000
205	A	228	ALA	0	-0.017	0.006	11.497	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	229	SER	0	-0.055	-0.042	8.203	0.013	0.013	0.000	0.000	0.000	0.000
207	A	230	ASP	-1	-0.768	-0.864	8.464	0.563	0.563	0.000	0.000	0.000	0.000
208	A	231	ASP	-1	-0.920	-0.949	8.706	1.943	1.943	0.000	0.000	0.000	0.000
209	A	232	ALA	0	-0.040	-0.016	11.338	-0.104	-0.104	0.000	0.000	0.000	0.000
210	A	233	ALA	0	-0.029	-0.015	13.611	-0.119	-0.119	0.000	0.000	0.000	0.000
211	A	234	TYR	0	-0.039	-0.030	15.317	-0.060	-0.060	0.000	0.000	0.000	0.000
212	A	235	VAL	0	-0.015	0.009	17.285	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	236	THR	0	0.034	0.003	19.285	-0.034	-0.034	0.000	0.000	0.000	0.000
214	A	237	GLY	0	0.006	0.003	21.970	0.005	0.005	0.000	0.000	0.000	0.000
215	A	238	ALA	0	-0.025	-0.002	22.042	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	239	CYS	0	-0.075	-0.042	23.426	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	240	TYR	0	0.043	0.014	18.251	0.024	0.024	0.000	0.000	0.000	0.000
218	A	241	ASP	-1	-0.787	-0.858	22.331	0.101	0.101	0.000	0.000	0.000	0.000
219	A	242	ILE	0	-0.014	-0.012	19.220	0.024	0.024	0.000	0.000	0.000	0.000
220	A	243	ASN	0	0.001	0.003	23.255	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	244	GLY	0	0.076	0.040	24.177	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	245	GLY	0	-0.041	-0.022	24.015	0.010	0.010	0.000	0.000	0.000	0.000
223	A	246	VAL	0	0.014	0.000	22.147	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	247	LEU	0	-0.049	-0.020	24.828	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	248	PHE	0	0.058	0.045	28.566	0.008	0.008	0.000	0.000	0.000	0.000
226	A	249	SER	0	0.006	0.007	31.831	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLN)