FMO DATABASE

FMODB ID: QYQQY

Calculation Name: 2JG5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JG5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KWK1

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	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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4149317.028914
FMO2-HF: Nuclear repulsion	4036372.363666
FMO2-HF: Total energy	-112944.665248
FMO2-MP2: Total energy	-113279.072971

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.
-22.059	-13.945	14.399	-7.494	-15.019	-0.047

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 : -0.021 / 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	TYR	0	0.001	-0.010	2.738	-0.901	3.999	4.162	-2.461	-6.600	-0.024
4	A	4	THR	0	-0.012	0.003	4.621	-0.409	-0.335	-0.001	-0.012	-0.062	0.000
5	A	5	VAL	0	0.009	0.006	8.246	-0.076	-0.076	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.016	0.002	10.813	0.038	0.038	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.025	-0.001	14.094	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.043	0.012	16.735	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.006	0.010	16.108	0.019	0.019	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.040	-0.039	18.158	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.035	0.011	20.111	0.038	0.038	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.801	-0.890	22.009	0.256	0.256	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.039	-0.042	24.285	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.023	0.022	26.394	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.038	-0.026	29.118	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.034	0.024	30.666	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.022	-0.036	35.259	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.019	0.009	38.826	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.936	-0.964	41.915	0.077	0.077	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.008	-0.003	39.544	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.968	0.978	42.373	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.033	0.010	43.034	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.899	-0.944	44.970	0.045	0.045	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.069	-0.026	45.648	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.049	-0.021	43.969	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.006	0.009	41.320	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.946	0.957	41.313	-0.069	-0.069	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.016	0.019	36.325	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.038	-0.023	38.463	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.027	0.011	33.708	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.070	-0.018	31.232	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.053	0.014	25.535	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.935	0.971	24.321	-0.181	-0.181	0.000	0.000	0.000	0.000
34	A	34	PHE	0	0.045	0.031	20.197	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.003	0.003	16.593	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.079	0.043	17.797	0.056	0.056	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.028	-0.001	17.363	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.836	0.916	16.474	-0.233	-0.233	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.068	0.032	12.408	0.068	0.068	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.001	-0.005	11.545	0.230	0.230	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.029	0.008	12.773	0.159	0.159	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.020	-0.002	10.837	0.059	0.059	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.043	0.016	7.624	-0.048	-0.048	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.905	0.969	9.845	-0.510	-0.510	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.004	-0.004	12.915	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.003	-0.012	7.442	-0.071	-0.071	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.935	0.987	8.123	-1.289	-1.289	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.063	-0.019	10.466	-0.145	-0.145	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.064	-0.042	12.532	-0.143	-0.143	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.915	-0.926	10.666	0.918	0.918	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.060	-0.036	6.813	0.112	0.112	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.922	-0.964	2.647	0.930	1.589	0.256	-0.191	-0.724	-0.002
53	A	53	SER	0	-0.007	-0.014	3.077	-0.018	0.657	1.420	-0.874	-1.221	-0.001
54	A	54	THR	0	-0.040	-0.034	2.460	-6.324	-8.808	7.502	-1.690	-3.328	0.003
55	A	55	ALA	0	0.000	-0.001	4.718	-1.436	-1.339	0.005	-0.036	-0.066	0.001
56	A	56	LEU	0	0.005	0.001	6.462	-0.267	-0.267	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.036	0.004	9.302	0.083	0.083	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.049	-0.009	12.979	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.019	-0.013	16.283	0.057	0.057	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.102	0.067	17.943	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.064	0.043	21.369	0.023	0.023	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.048	-0.045	22.536	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.003	-0.001	22.926	0.024	0.024	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.045	0.030	19.532	0.032	0.032	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.967	0.969	18.282	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.005	0.011	18.762	0.032	0.032	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.034	0.017	15.000	0.042	0.042	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.002	0.009	13.371	0.081	0.081	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.900	-0.952	14.359	0.281	0.281	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.090	-0.044	16.269	0.022	0.022	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.025	-0.019	10.767	0.030	0.030	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.028	0.011	11.716	0.154	0.154	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.059	-0.030	12.778	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.063	-0.018	12.618	-0.046	-0.046	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.044	-0.026	9.920	0.090	0.090	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.020	-0.006	7.500	0.145	0.145	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.023	0.016	3.605	-1.003	-0.568	0.018	-0.126	-0.327	-0.001
78	A	78	SER	0	-0.002	-0.009	7.191	0.399	0.399	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.033	-0.023	7.392	-0.135	-0.135	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.006	-0.001	9.495	-0.115	-0.115	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.028	-0.006	12.657	-0.059	-0.059	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.972	-0.993	15.177	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.040	-0.029	18.342	-0.032	-0.032	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.900	-0.962	21.219	-0.069	-0.069	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.933	-0.964	24.297	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.899	-0.967	23.757	0.060	0.060	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.003	-0.005	19.769	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.839	0.937	21.213	-0.146	-0.146	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.006	-0.018	23.691	0.025	0.025	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.002	0.004	23.941	-0.034	-0.034	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.005	-0.013	27.015	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.924	0.978	25.555	-0.200	-0.200	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.023	-0.018	30.332	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.974	0.991	30.109	-0.199	-0.199	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.007	-0.010	34.550	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.016	-0.004	37.724	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.032	-0.022	38.003	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.919	-0.958	31.619	0.182	0.182	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.029	-0.006	34.191	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.919	-0.958	27.762	0.191	0.191	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.020	-0.015	30.705	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.002	-0.004	25.876	0.013	0.013	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.024	0.023	27.401	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.008	-0.010	26.744	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.009	-0.008	23.684	0.013	0.013	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.012	0.020	21.874	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.034	-0.021	24.356	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.036	-0.011	19.757	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.008	-0.001	23.038	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	110	SER	0	0.042	-0.002	22.214	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.038	0.025	21.516	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	112	GLN	0	0.012	0.013	19.189	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.044	0.013	17.231	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.914	-0.975	16.830	-0.317	-0.317	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.020	-0.016	15.589	-0.081	-0.081	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.006	0.015	11.223	-0.084	-0.084	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.005	-0.003	12.004	-0.153	-0.153	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.035	-0.017	13.328	-0.074	-0.074	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.032	-0.025	8.689	-0.113	-0.113	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.015	0.013	8.708	-0.387	-0.387	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.935	0.974	9.967	0.423	0.423	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.080	-0.024	8.864	0.129	0.129	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.034	-0.002	5.453	-0.170	-0.170	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.010	0.002	5.096	0.953	0.953	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.025	-0.018	6.566	-0.215	-0.215	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-1.003	-0.990	4.363	-0.678	-0.551	-0.001	-0.006	-0.120	0.000
127	A	127	ASP	-1	-0.829	-0.904	2.488	-14.943	-11.620	1.038	-2.042	-2.319	-0.023
128	A	128	ILE	0	-0.045	-0.026	3.818	2.012	2.320	0.000	-0.056	-0.252	0.000
129	A	129	VAL	0	0.010	0.005	5.612	-0.376	-0.376	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.001	0.002	7.876	0.230	0.230	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.010	-0.007	10.204	0.055	0.055	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.047	0.017	12.833	0.018	0.018	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.036	-0.015	15.470	0.028	0.028	0.000	0.000	0.000	0.000
134	A	134	SER	0	0.004	0.012	18.548	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.008	-0.006	19.918	0.009	0.009	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.037	-0.008	20.289	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.015	-0.011	23.370	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.006	0.013	24.461	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.019	0.012	18.930	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.002	0.007	20.817	0.016	0.016	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.053	0.013	22.361	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.848	-0.903	23.034	-0.182	-0.182	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.009	-0.005	18.323	-0.032	-0.032	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.001	-0.027	16.332	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.019	0.014	17.149	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.036	-0.043	18.615	-0.072	-0.072	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.001	0.005	12.374	-0.069	-0.069	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.010	-0.010	14.427	-0.110	-0.110	0.000	0.000	0.000	0.000
149	A	149	GLN	0	0.007	0.005	15.939	-0.059	-0.059	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.029	-0.004	12.431	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.046	-0.015	10.722	-0.043	-0.043	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.011	0.013	12.631	-0.052	-0.052	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.088	-0.040	15.359	0.012	0.012	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.061	-0.042	9.722	0.122	0.122	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.009	-0.007	10.987	-0.103	-0.103	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.049	-0.003	7.314	0.075	0.075	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.940	0.966	7.983	0.873	0.873	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.044	0.034	9.404	-0.104	-0.104	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.007	0.000	11.272	0.134	0.134	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.003	0.003	13.145	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.878	-0.949	15.877	0.298	0.298	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.004	-0.014	17.893	0.011	0.011	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.872	-0.935	20.442	0.053	0.053	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.963	0.976	23.691	-0.056	-0.056	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.879	-0.938	25.393	-0.042	-0.042	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.005	0.002	21.236	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.004	0.005	20.756	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.938	-0.991	21.834	-0.041	-0.041	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.089	-0.046	22.167	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.031	-0.005	17.548	-0.033	-0.033	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.025	0.011	19.902	-0.030	-0.030	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.019	-0.006	21.527	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.070	-0.035	17.667	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.015	0.007	17.057	-0.042	-0.042	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.010	0.015	15.230	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.011	-0.016	11.123	0.041	0.041	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.017	-0.010	13.843	0.070	0.070	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.030	0.024	16.683	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.887	0.937	19.251	-0.230	-0.230	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.056	0.054	21.099	0.011	0.011	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.016	-0.007	24.513	0.008	0.008	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.914	0.944	27.363	-0.099	-0.099	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.896	-0.949	30.775	0.085	0.085	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.887	-0.963	25.924	0.080	0.080	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.014	-0.001	28.442	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.848	-0.911	30.899	0.054	0.054	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.048	-0.025	32.230	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.029	-0.002	25.978	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.046	-0.026	29.762	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.068	-0.029	34.666	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.013	-0.010	36.362	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.013	-0.002	37.465	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.037	-0.013	33.478	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.016	-0.023	36.746	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.007	-0.006	36.984	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.784	-0.907	33.382	0.117	0.117	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.002	-0.008	33.145	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.889	-0.945	34.678	0.049	0.049	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.023	-0.019	29.335	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.002	0.006	29.725	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.914	0.973	30.235	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.013	-0.015	31.378	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.052	0.031	27.527	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.822	0.863	26.428	-0.063	-0.063	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.041	-0.007	27.942	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.027	-0.023	25.042	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.021	-0.007	22.839	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.960	-0.968	24.472	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.827	0.905	26.161	0.035	0.035	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.016	0.008	22.746	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.031	0.006	19.951	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.050	-0.031	14.194	0.053	0.053	0.000	0.000	0.000	0.000
213	A	213	SER	0	0.003	0.004	17.665	0.045	0.045	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.024	-0.017	19.921	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.016	0.003	18.587	0.019	0.019	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.004	-0.002	22.384	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.034	-0.028	24.470	0.019	0.019	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.022	-0.009	26.279	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.008	0.018	28.327	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.026	-0.020	29.112	0.014	0.014	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.902	-0.942	31.376	0.139	0.139	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.058	-0.022	28.161	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.046	-0.029	24.838	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.018	-0.016	26.545	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	TYR	0	-0.017	0.005	18.808	0.011	0.011	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.058	-0.034	23.387	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.769	-0.867	21.051	0.091	0.091	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.930	0.958	23.206	0.028	0.028	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.950	-0.981	22.237	0.055	0.055	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.005	0.013	23.951	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	SER	0	0.007	-0.021	25.698	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.000	0.002	23.362	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.897	0.946	26.971	-0.146	-0.146	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.026	0.011	25.423	0.008	0.008	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.002	-0.004	27.535	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	236	ASN	0	0.023	0.013	27.394	0.014	0.014	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.009	0.002	28.598	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	238	GLN	0	0.008	-0.009	31.574	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.015	-0.002	33.442	0.005	0.005	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.903	0.953	34.098	-0.168	-0.168	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.045	0.022	30.395	0.011	0.011	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.122	-0.051	29.544	-0.020	-0.020	0.000	0.000	0.000	0.000
243	A	243	ASN	0	0.075	0.023	27.091	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	244	THR	0	0.017	0.026	26.140	0.018	0.018	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.043	0.048	23.039	0.016	0.016	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.065	0.039	20.207	0.021	0.021	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.044	-0.038	19.630	0.049	0.049	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.025	-0.013	20.863	0.019	0.019	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.719	-0.884	16.258	0.418	0.418	0.000	0.000	0.000	0.000
250	A	250	SER	0	0.016	0.015	15.863	0.094	0.094	0.000	0.000	0.000	0.000
251	A	251	THR	0	-0.032	-0.011	17.077	0.043	0.043	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.019	-0.013	13.512	0.019	0.019	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.002	0.000	12.510	0.046	0.046	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.055	0.011	12.860	0.139	0.139	0.000	0.000	0.000	0.000
255	A	255	MET	0	-0.022	0.000	14.791	0.046	0.046	0.000	0.000	0.000	0.000
256	A	256	VAL	0	0.005	-0.002	8.755	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.053	0.026	9.991	0.169	0.169	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.011	-0.010	11.047	0.056	0.056	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.012	-0.003	10.509	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.020	-0.011	7.229	-0.026	-0.026	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.089	-0.037	9.106	0.117	0.117	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.004	0.004	11.338	-0.166	-0.166	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.078	-0.023	13.753	-0.150	-0.150	0.000	0.000	0.000	0.000
264	A	264	SER	0	0.010	0.012	16.133	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	265	ILE	0	0.141	0.061	17.489	0.051	0.051	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.876	-0.945	18.974	0.263	0.263	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.897	0.942	20.089	-0.326	-0.326	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.023	0.026	15.928	0.034	0.034	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.062	0.013	17.622	0.030	0.030	0.000	0.000	0.000	0.000
270	A	270	GLN	0	-0.049	-0.028	20.167	0.021	0.021	0.000	0.000	0.000	0.000
271	A	271	GLN	0	-0.027	-0.016	14.786	-0.072	-0.072	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.007	0.014	18.012	0.021	0.021	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.041	0.015	18.916	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.039	-0.002	21.525	-0.020	-0.020	0.000	0.000	0.000	0.000
275	A	275	CYS	0	-0.032	-0.008	18.024	0.013	0.013	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.003	0.011	20.361	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.043	-0.042	22.136	-0.038	-0.038	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.026	-0.029	22.534	-0.020	-0.020	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.027	-0.030	20.130	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	280	ALA	0	0.061	0.033	23.215	-0.024	-0.024	0.000	0.000	0.000	0.000
281	A	281	PHE	0	-0.131	-0.057	26.465	-0.029	-0.029	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.857	-0.922	24.783	0.336	0.336	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-1.036	-1.019	26.644	0.238	0.238	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.926	-0.966	21.001	0.400	0.400	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.067	-0.035	16.698	0.015	0.015	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.006	0.014	20.309	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	287	THR	0	0.050	0.018	19.181	0.051	0.051	0.000	0.000	0.000	0.000
288	A	288	ARG	1	0.858	0.899	15.103	-0.790	-0.790	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.898	-0.958	19.329	0.398	0.398	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.060	-0.024	22.978	-0.031	-0.031	0.000	0.000	0.000	0.000
291	A	291	ILE	0	0.049	0.019	17.910	-0.026	-0.026	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.848	-0.928	19.388	0.552	0.552	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.909	0.958	23.009	-0.311	-0.311	0.000	0.000	0.000	0.000
294	A	294	ILE	0	0.016	0.017	25.064	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.925	0.962	18.971	-0.604	-0.604	0.000	0.000	0.000	0.000
296	A	296	SER	0	-0.086	-0.038	24.745	-0.014	-0.014	0.000	0.000	0.000	0.000
297	A	297	GLN	0	-0.065	-0.043	27.635	-0.012	-0.012	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.034	0.011	25.102	-0.018	-0.018	0.000	0.000	0.000	0.000
299	A	299	THR	0	-0.030	-0.008	27.912	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	ILE	0	0.010	0.000	24.479	0.005	0.005	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.059	-0.032	28.228	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.047	0.040	28.078	0.007	0.007	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.066	-0.029	29.697	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.822	-0.860	30.274	0.063	0.063	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.028	0.009	29.624	0.007	0.007	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.970	-0.984	26.898	0.095	0.095	0.000	0.000	0.000	0.000

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