FMO DATABASE

FMODB ID: 7G99K

Calculation Name: 2Q12-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q12

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UKG1

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	247
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2500938.234505
FMO2-HF: Nuclear repulsion	2399012.769174
FMO2-HF: Total energy	-101925.465332
FMO2-MP2: Total energy	-102216.915698

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:13:LEU)

Summations of interaction energy for fragment #1(A:13:LEU)

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.
-5.496	1.369	7.631	-3.924	-10.57	-0.02

Interaction energy analysis for fragmet #1(A:13:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.024

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	15	ASP	-1	-0.855	-0.932	3.769	-1.291	0.949	-0.028	-1.034	-1.177	-0.001
4	A	16	SER	0	0.001	-0.006	4.170	-0.255	-0.025	0.000	-0.037	-0.192	0.000
5	A	17	PRO	0	-0.032	0.002	6.059	0.160	0.160	0.000	0.000	0.000	0.000
6	A	18	GLN	0	0.033	0.022	2.783	-1.246	0.889	0.635	-1.007	-1.764	-0.009
7	A	19	THR	0	-0.024	-0.036	2.172	-3.469	-0.396	2.601	-2.380	-3.294	-0.006
8	A	20	ARG	1	0.957	0.964	2.970	1.509	0.402	0.034	1.389	-0.316	0.000
9	A	21	SER	0	-0.037	-0.007	5.767	0.018	0.018	0.000	0.000	0.000	0.000
10	A	22	LEU	0	0.044	0.029	2.218	-0.330	-1.013	3.375	-0.456	-2.235	-0.001
11	A	23	LEU	0	-0.026	-0.025	4.790	-0.186	-0.127	-0.001	-0.005	-0.053	0.000
12	A	24	GLY	0	0.006	0.011	7.117	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	25	VAL	0	0.059	0.037	7.867	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	26	PHE	0	-0.016	-0.018	5.843	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	27	GLU	-1	-0.859	-0.880	9.578	0.026	0.026	0.000	0.000	0.000	0.000
16	A	28	GLU	-1	-0.933	-0.971	12.372	0.205	0.205	0.000	0.000	0.000	0.000
17	A	29	ASP	-1	-0.849	-0.903	12.645	0.174	0.174	0.000	0.000	0.000	0.000
18	A	30	ALA	0	-0.003	-0.013	13.469	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	31	THR	0	-0.043	-0.011	15.148	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	32	ALA	0	-0.011	-0.008	17.605	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	33	ILE	0	-0.039	-0.020	14.978	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	34	SER	0	0.007	-0.002	19.010	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	35	ASN	0	0.025	0.008	21.040	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	36	TYR	0	0.010	0.019	22.707	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	37	MET	0	-0.006	-0.007	21.243	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	38	ASN	0	-0.001	0.006	24.023	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	39	GLN	0	-0.014	-0.006	26.552	0.001	0.001	0.000	0.000	0.000	0.000
28	A	40	LEU	0	-0.002	-0.010	26.208	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	41	TYR	0	0.052	0.020	27.779	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	42	GLN	0	-0.016	-0.012	29.514	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	43	ALA	0	-0.042	-0.012	32.106	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	44	MET	0	0.005	0.001	29.472	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	45	HIS	0	0.013	0.000	33.539	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	46	ARG	1	0.928	0.961	35.276	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	47	ILE	0	-0.035	-0.001	35.869	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	48	TYR	0	-0.003	-0.007	36.709	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	49	ASP	-1	-0.842	-0.929	38.740	0.009	0.009	0.000	0.000	0.000	0.000
38	A	50	ALA	0	-0.016	-0.007	41.246	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	51	GLN	0	0.012	0.011	41.820	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	52	ASN	0	0.059	0.019	40.700	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	53	GLU	-1	-0.946	-0.970	44.579	0.007	0.007	0.000	0.000	0.000	0.000
42	A	54	LEU	0	-0.016	-0.004	46.759	0.000	0.000	0.000	0.000	0.000	0.000
43	A	55	SER	0	0.008	0.011	46.424	0.000	0.000	0.000	0.000	0.000	0.000
44	A	56	ALA	0	-0.022	-0.008	48.895	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	57	ALA	0	0.026	0.011	50.830	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	58	THR	0	-0.033	-0.031	51.545	0.000	0.000	0.000	0.000	0.000	0.000
47	A	59	HIS	0	-0.006	-0.001	53.064	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	60	LEU	0	-0.023	-0.013	54.883	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	61	THR	0	0.009	0.003	56.824	0.000	0.000	0.000	0.000	0.000	0.000
50	A	62	SER	0	-0.005	-0.008	58.019	0.000	0.000	0.000	0.000	0.000	0.000
51	A	63	LYS	1	0.945	0.961	58.785	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	64	LEU	0	0.012	-0.010	60.872	0.000	0.000	0.000	0.000	0.000	0.000
53	A	65	LEU	0	-0.026	0.002	62.018	0.000	0.000	0.000	0.000	0.000	0.000
54	A	66	LYS	1	0.907	0.957	61.332	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	67	GLU	-1	-1.017	-1.007	64.688	0.001	0.001	0.000	0.000	0.000	0.000
56	A	68	TYR	-1	-0.905	-0.941	67.271	0.004	0.004	0.000	0.000	0.000	0.000
57	A	69	GLU	-1	-0.855	-0.923	69.565	0.001	0.001	0.000	0.000	0.000	0.000
58	A	70	LYS	1	0.836	0.917	67.329	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	71	GLN	0	-0.107	-0.034	69.107	0.000	0.000	0.000	0.000	0.000	0.000
60	A	72	ARG	1	0.909	0.948	73.332	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	73	PHE	0	0.060	0.036	72.932	0.000	0.000	0.000	0.000	0.000	0.000
62	A	74	PRO	0	-0.084	-0.056	78.786	0.000	0.000	0.000	0.000	0.000	0.000
63	A	75	LEU	0	-0.012	-0.003	82.569	0.000	0.000	0.000	0.000	0.000	0.000
64	A	76	GLY	0	-0.006	0.000	81.634	0.000	0.000	0.000	0.000	0.000	0.000
65	A	77	GLY	0	-0.022	-0.028	77.557	0.000	0.000	0.000	0.000	0.000	0.000
66	A	78	ASP	-1	-0.793	-0.921	75.006	0.004	0.004	0.000	0.000	0.000	0.000
67	A	79	ASP	-1	-0.764	-0.883	75.445	0.002	0.002	0.000	0.000	0.000	0.000
68	A	80	GLU	-1	-1.070	-0.999	76.442	0.003	0.003	0.000	0.000	0.000	0.000
69	A	81	VAL	0	-0.045	-0.035	75.736	0.000	0.000	0.000	0.000	0.000	0.000
70	A	82	MET	0	-0.012	-0.014	72.996	0.000	0.000	0.000	0.000	0.000	0.000
71	A	83	SER	-1	-0.726	-0.842	71.727	0.003	0.003	0.000	0.000	0.000	0.000
72	A	84	SER	0	-0.124	-0.065	70.767	0.000	0.000	0.000	0.000	0.000	0.000
73	A	85	THR	0	-0.038	-0.026	69.255	0.000	0.000	0.000	0.000	0.000	0.000
74	A	86	LEU	0	0.014	-0.001	67.125	0.000	0.000	0.000	0.000	0.000	0.000
75	A	87	GLN	0	0.001	0.005	65.687	0.000	0.000	0.000	0.000	0.000	0.000
76	A	88	GLN	0	-0.011	0.003	65.423	0.000	0.000	0.000	0.000	0.000	0.000
77	A	89	PHE	0	0.026	0.008	62.760	0.000	0.000	0.000	0.000	0.000	0.000
78	A	90	SER	0	-0.061	-0.037	61.692	0.000	0.000	0.000	0.000	0.000	0.000
79	A	91	LYS	1	0.932	0.971	60.696	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	92	VAL	0	0.068	0.040	58.628	0.000	0.000	0.000	0.000	0.000	0.000
81	A	93	ILE	0	-0.004	-0.010	56.829	0.000	0.000	0.000	0.000	0.000	0.000
82	A	94	ASP	-1	-0.973	-0.977	56.011	0.003	0.003	0.000	0.000	0.000	0.000
83	A	95	GLU	-1	-0.906	-0.952	55.169	0.005	0.005	0.000	0.000	0.000	0.000
84	A	96	LEU	0	0.017	0.011	52.913	0.000	0.000	0.000	0.000	0.000	0.000
85	A	97	SER	0	-0.025	-0.019	51.459	0.000	0.000	0.000	0.000	0.000	0.000
86	A	98	SER	0	-0.071	-0.032	50.586	0.000	0.000	0.000	0.000	0.000	0.000
87	A	99	CYS	0	-0.003	0.008	48.659	0.000	0.000	0.000	0.000	0.000	0.000
88	A	100	HIS	0	-0.030	-0.030	46.891	0.001	0.001	0.000	0.000	0.000	0.000
89	A	101	ALA	0	0.037	0.029	45.871	0.000	0.000	0.000	0.000	0.000	0.000
90	A	102	VAL	0	-0.015	-0.014	44.354	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	103	LEU	0	-0.013	0.000	40.982	0.000	0.000	0.000	0.000	0.000	0.000
92	A	104	SER	0	0.025	-0.007	41.069	0.001	0.001	0.000	0.000	0.000	0.000
93	A	105	THR	0	-0.026	-0.008	40.415	0.000	0.000	0.000	0.000	0.000	0.000
94	A	106	GLN	0	-0.019	-0.007	38.734	0.000	0.000	0.000	0.000	0.000	0.000
95	A	107	LEU	0	-0.023	-0.010	36.770	0.001	0.001	0.000	0.000	0.000	0.000
96	A	108	ALA	0	0.007	0.017	35.575	0.001	0.001	0.000	0.000	0.000	0.000
97	A	109	ASP	-1	-0.906	-0.960	34.515	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	110	ALA	0	-0.048	-0.030	32.805	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	111	MET	0	-0.050	-0.014	31.711	0.004	0.004	0.000	0.000	0.000	0.000
100	A	112	MET	0	0.014	0.012	30.815	0.002	0.002	0.000	0.000	0.000	0.000
101	A	113	PHE	0	0.023	0.032	28.304	0.000	0.000	0.000	0.000	0.000	0.000
102	A	114	PRO	0	0.038	0.027	26.887	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	115	ILE	0	0.001	-0.001	25.252	0.001	0.001	0.000	0.000	0.000	0.000
104	A	116	THR	0	-0.010	-0.021	26.362	0.001	0.001	0.000	0.000	0.000	0.000
105	A	117	GLN	0	-0.040	-0.014	24.008	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	118	PHE	0	0.026	0.004	18.376	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	119	LYS	1	0.878	0.935	21.958	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	120	GLU	-1	-0.893	-0.961	23.754	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	121	ARG	1	0.771	0.852	21.087	0.021	0.021	0.000	0.000	0.000	0.000
110	A	122	ASP	-1	-0.761	-0.855	18.321	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	123	LEU	0	0.025	0.018	18.413	0.001	0.001	0.000	0.000	0.000	0.000
112	A	124	LYS	1	0.977	1.007	19.791	0.032	0.032	0.000	0.000	0.000	0.000
113	A	125	GLU	-1	-0.966	-0.983	16.793	-0.070	-0.070	0.000	0.000	0.000	0.000
114	A	126	ILE	0	0.004	0.000	13.464	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	127	LEU	0	0.014	0.012	16.457	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	128	THR	0	-0.035	-0.026	19.013	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	129	LEU	0	-0.049	-0.023	13.829	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	130	LYS	1	0.927	0.973	14.888	-0.044	-0.044	0.000	0.000	0.000	0.000
119	A	131	GLU	-1	-0.904	-0.965	15.908	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	132	VAL	0	-0.043	-0.013	16.605	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	133	PHE	0	0.011	-0.005	11.644	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	134	GLN	0	0.013	0.020	15.318	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	135	ILE	0	0.019	0.009	17.786	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	136	ALA	0	-0.042	-0.013	16.236	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	137	SER	0	-0.055	-0.049	15.315	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	138	ASN	0	0.048	0.028	17.462	0.003	0.003	0.000	0.000	0.000	0.000
127	A	139	ASP	-1	-0.917	-0.953	20.866	-0.089	-0.089	0.000	0.000	0.000	0.000
128	A	140	HIS	0	-0.114	-0.074	17.328	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	141	ASP	-1	-0.883	-0.936	19.245	-0.061	-0.061	0.000	0.000	0.000	0.000
130	A	142	ALA	0	-0.026	-0.011	21.461	0.007	0.007	0.000	0.000	0.000	0.000
131	A	143	ALA	0	-0.014	0.001	22.514	0.005	0.005	0.000	0.000	0.000	0.000
132	A	144	ILE	0	0.011	0.000	19.965	0.003	0.003	0.000	0.000	0.000	0.000
133	A	145	ASN	0	0.009	-0.007	23.354	0.007	0.007	0.000	0.000	0.000	0.000
134	A	146	ARG	1	0.852	0.936	26.345	0.080	0.080	0.000	0.000	0.000	0.000
135	A	147	TYR	0	0.062	0.022	25.675	0.006	0.006	0.000	0.000	0.000	0.000
136	A	148	SER	0	-0.040	-0.010	26.928	0.006	0.006	0.000	0.000	0.000	0.000
137	A	149	ARG	1	0.955	0.978	28.494	0.051	0.051	0.000	0.000	0.000	0.000
138	A	150	LEU	0	-0.045	-0.036	31.180	0.005	0.005	0.000	0.000	0.000	0.000
139	A	151	SER	0	-0.053	-0.028	29.790	0.003	0.003	0.000	0.000	0.000	0.000
140	A	152	LYS	1	0.930	0.978	31.135	0.035	0.035	0.000	0.000	0.000	0.000
141	A	153	LYS	1	0.895	0.961	34.913	0.047	0.047	0.000	0.000	0.000	0.000
142	A	154	ARG	1	0.983	0.997	36.810	0.034	0.034	0.000	0.000	0.000	0.000
143	A	155	GLU	-1	-0.874	-0.952	36.301	-0.050	-0.050	0.000	0.000	0.000	0.000
144	A	156	ASN	0	-0.012	-0.014	38.053	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	157	ASP	-1	-0.854	-0.938	35.264	-0.070	-0.070	0.000	0.000	0.000	0.000
146	A	158	LYS	1	0.949	0.978	34.014	0.059	0.059	0.000	0.000	0.000	0.000
147	A	159	VAL	0	0.081	0.038	33.495	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	160	LYS	1	0.905	0.956	31.606	0.060	0.060	0.000	0.000	0.000	0.000
149	A	161	TYR	0	-0.022	-0.019	29.781	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	162	GLU	-1	-0.865	-0.917	28.619	-0.085	-0.085	0.000	0.000	0.000	0.000
151	A	163	VAL	0	-0.013	0.004	27.713	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	164	THR	0	-0.033	-0.029	24.535	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	165	GLU	-1	-0.915	-0.960	23.814	-0.130	-0.130	0.000	0.000	0.000	0.000
154	A	166	ASP	-1	-0.873	-0.937	23.584	-0.125	-0.125	0.000	0.000	0.000	0.000
155	A	167	VAL	0	-0.042	-0.007	20.288	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	168	TYR	0	-0.031	-0.018	19.214	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	169	THR	0	0.000	-0.006	18.721	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	170	SER	0	0.031	0.017	19.282	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	171	ARG	1	0.942	0.975	10.558	0.297	0.297	0.000	0.000	0.000	0.000
160	A	172	LYS	1	0.956	0.981	14.592	0.339	0.339	0.000	0.000	0.000	0.000
161	A	173	LYS	1	0.999	1.004	14.520	0.105	0.105	0.000	0.000	0.000	0.000
162	A	174	GLN	0	0.037	0.016	13.102	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	175	HIS	0	-0.026	-0.007	7.094	0.130	0.130	0.000	0.000	0.000	0.000
164	A	176	GLN	0	0.010	-0.016	10.074	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	177	THR	0	-0.010	-0.004	11.792	0.012	0.012	0.000	0.000	0.000	0.000
166	A	178	MET	0	0.006	0.018	6.220	0.045	0.045	0.000	0.000	0.000	0.000
167	A	179	MET	0	-0.015	-0.010	4.022	-0.118	-0.001	-0.001	-0.013	-0.104	0.000
168	A	180	HIS	0	-0.006	-0.002	8.223	0.030	0.030	0.000	0.000	0.000	0.000
169	A	181	TYR	0	-0.035	-0.056	10.521	0.025	0.025	0.000	0.000	0.000	0.000
170	A	182	PHE	0	0.061	0.017	2.473	-0.872	-0.071	1.016	-0.381	-1.435	-0.003
171	A	183	CYS	0	-0.048	-0.009	7.588	0.037	0.037	0.000	0.000	0.000	0.000
172	A	184	ALA	0	0.047	0.022	8.835	0.025	0.025	0.000	0.000	0.000	0.000
173	A	185	LEU	0	0.018	-0.006	8.841	0.019	0.019	0.000	0.000	0.000	0.000
174	A	186	ASN	0	-0.015	-0.003	6.502	0.075	0.075	0.000	0.000	0.000	0.000
175	A	187	THR	0	-0.023	-0.022	8.481	0.000	0.000	0.000	0.000	0.000	0.000
176	A	188	LEU	0	-0.020	-0.009	11.929	0.005	0.005	0.000	0.000	0.000	0.000
177	A	189	GLN	0	-0.037	-0.039	10.145	0.007	0.007	0.000	0.000	0.000	0.000
178	A	190	TYR	0	-0.062	-0.027	10.625	0.004	0.004	0.000	0.000	0.000	0.000
179	A	191	LYS	1	0.873	0.932	15.214	0.035	0.035	0.000	0.000	0.000	0.000
180	A	192	LYS	1	1.006	1.021	16.650	-0.129	-0.129	0.000	0.000	0.000	0.000
181	A	193	LYS	1	0.917	0.960	15.885	-0.123	-0.123	0.000	0.000	0.000	0.000
182	A	194	ILE	0	0.035	0.010	19.091	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	195	ALA	0	0.033	0.014	21.162	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	196	LEU	0	-0.028	-0.013	21.458	0.001	0.001	0.000	0.000	0.000	0.000
185	A	197	LEU	0	-0.038	-0.026	23.406	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	198	GLU	-1	-0.925	-0.961	25.365	0.000	0.000	0.000	0.000	0.000	0.000
187	A	199	PRO	0	0.005	0.017	26.622	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	200	LEU	0	-0.015	-0.004	28.005	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	201	LEU	0	-0.006	0.011	29.811	0.000	0.000	0.000	0.000	0.000	0.000
190	A	202	GLY	0	0.015	-0.004	31.444	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	203	TYR	0	-0.014	-0.017	33.300	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	204	MET	0	0.002	-0.012	34.624	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	205	GLN	0	-0.023	-0.019	34.309	0.000	0.000	0.000	0.000	0.000	0.000
194	A	206	ALA	0	0.016	0.014	37.604	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	207	GLN	0	0.025	0.006	39.232	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	208	ILE	0	-0.052	-0.014	38.979	0.000	0.000	0.000	0.000	0.000	0.000
197	A	209	SER	0	0.006	-0.002	42.090	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	210	PHE	0	-0.010	0.008	43.738	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	211	PHE	0	-0.001	-0.011	43.664	0.000	0.000	0.000	0.000	0.000	0.000
200	A	212	LYS	1	0.896	0.958	45.854	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	213	MET	0	0.032	0.018	48.090	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	214	GLY	0	0.037	0.006	49.523	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	215	SER	0	-0.043	-0.027	50.864	0.000	0.000	0.000	0.000	0.000	0.000
204	A	216	GLU	-1	-0.967	-0.988	51.252	0.011	0.011	0.000	0.000	0.000	0.000
205	A	217	ASN	0	-0.077	-0.033	54.187	0.000	0.000	0.000	0.000	0.000	0.000
206	A	218	LEU	0	-0.027	0.006	54.565	0.000	0.000	0.000	0.000	0.000	0.000
207	A	219	ASN	0	0.022	0.010	57.689	0.001	0.001	0.000	0.000	0.000	0.000
208	A	220	GLU	-1	-0.866	-0.954	60.348	0.011	0.011	0.000	0.000	0.000	0.000
209	A	221	GLN	0	-0.017	0.002	63.649	0.000	0.000	0.000	0.000	0.000	0.000
210	A	222	LEU	0	0.007	0.003	60.029	0.000	0.000	0.000	0.000	0.000	0.000
211	A	223	GLU	-1	-0.896	-0.956	61.119	0.012	0.012	0.000	0.000	0.000	0.000
212	A	224	GLU	-1	-0.989	-0.986	64.585	0.007	0.007	0.000	0.000	0.000	0.000
213	A	225	PHE	0	-0.014	-0.012	65.467	0.000	0.000	0.000	0.000	0.000	0.000
214	A	226	LEU	0	-0.003	-0.005	62.055	0.000	0.000	0.000	0.000	0.000	0.000
215	A	227	ALA	0	0.003	0.007	66.708	0.000	0.000	0.000	0.000	0.000	0.000
216	A	228	ASN	0	0.003	-0.003	69.228	0.000	0.000	0.000	0.000	0.000	0.000
217	A	229	ILE	0	0.000	0.012	68.038	0.000	0.000	0.000	0.000	0.000	0.000
218	A	230	GLY	0	-0.010	-0.001	69.728	0.000	0.000	0.000	0.000	0.000	0.000
219	A	231	THR	0	-0.053	-0.031	70.648	0.000	0.000	0.000	0.000	0.000	0.000
220	A	232	SER	0	-0.009	-0.020	73.570	0.000	0.000	0.000	0.000	0.000	0.000
221	A	233	VAL	0	0.023	0.016	70.425	0.000	0.000	0.000	0.000	0.000	0.000
222	A	234	GLN	0	-0.077	-0.048	72.549	0.000	0.000	0.000	0.000	0.000	0.000
223	A	235	ASN	0	-0.006	-0.006	75.921	0.000	0.000	0.000	0.000	0.000	0.000
224	A	236	VAL	0	0.078	0.053	76.236	0.000	0.000	0.000	0.000	0.000	0.000
225	A	237	ARG	1	0.897	0.950	71.535	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	238	ARG	1	0.946	0.971	78.342	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	239	GLU	-1	-0.934	-0.959	81.598	0.006	0.006	0.000	0.000	0.000	0.000
228	A	240	MET	0	-0.035	-0.012	78.686	0.000	0.000	0.000	0.000	0.000	0.000
229	A	241	ASP	-1	-0.932	-0.973	81.397	0.008	0.008	0.000	0.000	0.000	0.000
230	A	242	SER	0	-0.030	-0.017	83.761	0.000	0.000	0.000	0.000	0.000	0.000
231	A	243	ASP	-1	-0.890	-0.957	85.515	0.005	0.005	0.000	0.000	0.000	0.000
232	A	244	ILE	0	-0.072	-0.023	82.154	0.000	0.000	0.000	0.000	0.000	0.000
233	A	245	GLU	-1	-0.943	-0.969	86.756	0.007	0.007	0.000	0.000	0.000	0.000
234	A	246	THR	0	-0.011	0.001	89.941	0.000	0.000	0.000	0.000	0.000	0.000
235	A	247	MET	0	-0.014	-0.002	87.897	0.000	0.000	0.000	0.000	0.000	0.000
236	A	248	GLN	0	-0.013	-0.027	88.257	0.000	0.000	0.000	0.000	0.000	0.000
237	A	249	GLN	0	-0.021	0.006	91.850	0.000	0.000	0.000	0.000	0.000	0.000
238	A	250	THR	0	-0.023	-0.022	93.302	0.000	0.000	0.000	0.000	0.000	0.000
239	A	251	ILE	0	-0.060	-0.033	89.990	0.000	0.000	0.000	0.000	0.000	0.000
240	A	252	GLU	-1	-0.938	-0.963	94.625	0.005	0.005	0.000	0.000	0.000	0.000
241	A	253	ASP	-1	-0.914	-0.953	97.614	0.004	0.004	0.000	0.000	0.000	0.000
242	A	254	LEU	0	-0.058	-0.055	95.261	0.000	0.000	0.000	0.000	0.000	0.000
243	A	255	GLU	-1	-0.946	-0.970	96.887	0.005	0.005	0.000	0.000	0.000	0.000
244	A	256	VAL	0	-0.054	-0.009	99.341	0.000	0.000	0.000	0.000	0.000	0.000
245	A	257	ALA	0	-0.066	-0.041	101.723	0.000	0.000	0.000	0.000	0.000	0.000
246	A	258	SER	0	-0.121	-0.041	99.866	0.000	0.000	0.000	0.000	0.000	0.000
247	A	259	ASP	-1	-1.005	-0.994	101.965	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:13:LEU)