FMO DATABASE

FMODB ID: Q193Y

Calculation Name: 3AJA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AJA

Chain ID: A

ChEMBL ID:

UniProt ID: A0R619

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3378692.930492
FMO2-HF: Nuclear repulsion	3278095.694089
FMO2-HF: Total energy	-100597.236403
FMO2-MP2: Total energy	-100884.966364

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:71:ALA)

Summations of interaction energy for fragment #1(A:71: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.
-15.424	-20.918	20.157	-8.302	-6.36	0.002

Interaction energy analysis for fragmet #1(A:71:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : 0.023

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	73	CYS	0	-0.069	-0.032	3.640	0.399	2.137	-0.012	-0.893	-0.833	0.002
4	A	74	PRO	0	0.005	0.012	3.669	-1.651	-1.383	0.002	-0.149	-0.121	-0.001
5	A	75	ASP	-1	-0.801	-0.879	4.470	1.386	1.532	-0.001	-0.007	-0.138	0.000
6	A	76	VAL	0	-0.015	-0.008	6.156	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	77	MET	0	-0.028	0.001	9.902	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	78	MET	0	-0.042	-0.019	12.669	0.060	0.060	0.000	0.000	0.000	0.000
9	A	79	VAL	0	0.023	0.007	16.145	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	80	SER	0	-0.005	-0.011	18.934	0.039	0.039	0.000	0.000	0.000	0.000
11	A	81	ILE	0	0.008	0.003	22.297	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	82	PRO	0	0.022	0.003	25.486	0.016	0.016	0.000	0.000	0.000	0.000
13	A	83	GLY	0	0.041	0.038	28.530	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	84	THR	0	-0.020	-0.024	32.142	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	85	TRP	0	-0.104	-0.063	35.185	0.006	0.006	0.000	0.000	0.000	0.000
16	A	86	GLU	-1	-0.773	-0.858	30.853	-0.073	-0.073	0.000	0.000	0.000	0.000
17	A	87	SER	0	-0.014	-0.014	27.814	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	88	SER	0	0.025	-0.014	30.012	0.006	0.006	0.000	0.000	0.000	0.000
19	A	89	PRO	0	0.004	0.003	29.065	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	90	THR	0	-0.080	-0.051	29.019	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	91	ASP	-1	-0.759	-0.861	27.877	-0.123	-0.123	0.000	0.000	0.000	0.000
22	A	92	ASP	-1	-0.838	-0.929	22.465	-0.229	-0.229	0.000	0.000	0.000	0.000
23	A	93	PRO	0	-0.019	-0.014	20.233	0.009	0.009	0.000	0.000	0.000	0.000
24	A	94	PHE	0	-0.027	-0.015	16.002	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	95	ASN	0	-0.038	-0.012	20.117	0.034	0.034	0.000	0.000	0.000	0.000
26	A	96	PRO	0	0.042	0.058	23.102	0.011	0.011	0.000	0.000	0.000	0.000
27	A	97	THR	0	-0.059	-0.065	26.275	0.019	0.019	0.000	0.000	0.000	0.000
28	A	98	GLN	0	-0.041	-0.004	29.462	0.006	0.006	0.000	0.000	0.000	0.000
29	A	99	PHE	0	-0.020	0.012	31.051	0.008	0.008	0.000	0.000	0.000	0.000
30	A	100	PRO	0	-0.016	-0.016	30.993	0.002	0.002	0.000	0.000	0.000	0.000
31	A	101	LEU	0	-0.032	-0.021	31.751	0.005	0.005	0.000	0.000	0.000	0.000
32	A	102	SER	0	-0.048	-0.017	29.480	0.002	0.002	0.000	0.000	0.000	0.000
33	A	103	LEU	0	0.037	0.007	30.214	0.004	0.004	0.000	0.000	0.000	0.000
34	A	104	MET	0	0.026	0.020	25.853	0.002	0.002	0.000	0.000	0.000	0.000
35	A	105	SER	0	0.001	0.016	25.412	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	106	ASN	0	-0.085	-0.053	26.133	0.012	0.012	0.000	0.000	0.000	0.000
37	A	107	ILE	0	-0.022	0.001	22.746	0.013	0.013	0.000	0.000	0.000	0.000
38	A	108	SER	0	0.037	-0.004	21.163	0.005	0.005	0.000	0.000	0.000	0.000
39	A	109	LYS	1	0.859	0.938	20.763	0.089	0.089	0.000	0.000	0.000	0.000
40	A	110	PRO	0	0.053	0.020	21.712	0.003	0.003	0.000	0.000	0.000	0.000
41	A	111	LEU	0	-0.013	0.003	17.961	0.022	0.022	0.000	0.000	0.000	0.000
42	A	112	ALA	0	0.000	-0.008	17.256	0.010	0.010	0.000	0.000	0.000	0.000
43	A	113	GLU	-1	-0.980	-0.988	17.601	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	114	GLN	0	-0.089	-0.044	18.681	0.040	0.040	0.000	0.000	0.000	0.000
45	A	115	PHE	0	-0.020	-0.015	13.268	0.052	0.052	0.000	0.000	0.000	0.000
46	A	116	GLY	0	0.018	0.023	12.210	-0.045	-0.045	0.000	0.000	0.000	0.000
47	A	117	PRO	0	0.013	-0.013	11.079	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	118	ASP	-1	-0.926	-0.960	6.812	-0.179	-0.179	0.000	0.000	0.000	0.000
49	A	119	ARG	1	0.694	0.833	6.255	-0.954	-0.954	0.000	0.000	0.000	0.000
50	A	120	LEU	0	-0.002	-0.015	8.628	-0.067	-0.067	0.000	0.000	0.000	0.000
51	A	121	GLN	0	0.005	0.004	11.220	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	122	VAL	0	-0.006	0.000	12.818	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	123	TYR	0	0.004	-0.003	16.437	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	124	THR	0	-0.038	-0.033	18.426	0.028	0.028	0.000	0.000	0.000	0.000
55	A	125	THR	0	0.003	-0.015	22.214	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	126	PRO	0	-0.003	0.023	23.267	0.022	0.022	0.000	0.000	0.000	0.000
57	A	127	TYR	0	-0.077	-0.067	26.547	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	128	THR	0	-0.090	-0.088	29.440	0.010	0.010	0.000	0.000	0.000	0.000
59	A	129	ALA	0	-0.030	0.012	31.535	0.009	0.009	0.000	0.000	0.000	0.000
60	A	130	GLN	0	0.030	0.012	33.474	0.010	0.010	0.000	0.000	0.000	0.000
61	A	131	PHE	0	0.014	-0.008	37.288	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	132	HIS	0	-0.023	0.004	40.196	0.004	0.004	0.000	0.000	0.000	0.000
63	A	133	ASN	0	0.039	0.005	43.296	0.002	0.002	0.000	0.000	0.000	0.000
64	A	134	PRO	0	-0.007	-0.013	46.628	0.002	0.002	0.000	0.000	0.000	0.000
65	A	135	PHE	0	-0.027	-0.005	49.578	0.002	0.002	0.000	0.000	0.000	0.000
66	A	136	ALA	0	-0.008	0.010	49.294	0.003	0.003	0.000	0.000	0.000	0.000
67	A	137	ALA	0	-0.036	-0.016	50.563	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	138	ASP	-1	-0.793	-0.899	44.878	-0.066	-0.066	0.000	0.000	0.000	0.000
69	A	139	LYS	1	0.882	0.920	45.220	0.061	0.061	0.000	0.000	0.000	0.000
70	A	140	GLN	0	0.023	0.033	40.494	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	141	MET	0	-0.032	0.007	34.787	0.002	0.002	0.000	0.000	0.000	0.000
72	A	142	SER	0	-0.015	-0.050	39.943	0.004	0.004	0.000	0.000	0.000	0.000
73	A	143	TYR	0	-0.009	-0.021	35.784	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	144	ASN	0	0.000	0.000	36.786	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	145	ASP	-1	-0.827	-0.893	36.051	-0.107	-0.107	0.000	0.000	0.000	0.000
76	A	146	SER	0	-0.003	-0.016	34.309	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	147	ARG	1	0.915	0.952	32.413	0.083	0.083	0.000	0.000	0.000	0.000
78	A	148	ALA	0	0.050	0.019	31.144	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	149	GLU	-1	-0.874	-0.882	30.209	-0.163	-0.163	0.000	0.000	0.000	0.000
80	A	150	GLY	0	0.091	0.041	28.023	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	151	MET	0	-0.012	0.018	26.419	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	152	ARG	1	0.852	0.904	25.557	0.140	0.140	0.000	0.000	0.000	0.000
83	A	153	THR	0	0.003	-0.003	24.070	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	154	THR	0	0.039	0.020	21.630	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	155	VAL	0	0.024	0.007	20.780	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	156	LYS	1	0.759	0.884	20.290	0.383	0.383	0.000	0.000	0.000	0.000
87	A	157	ALA	0	0.041	0.017	18.637	-0.046	-0.046	0.000	0.000	0.000	0.000
88	A	158	MET	0	-0.008	-0.003	16.287	-0.050	-0.050	0.000	0.000	0.000	0.000
89	A	159	THR	0	-0.009	-0.010	15.466	-0.060	-0.060	0.000	0.000	0.000	0.000
90	A	160	ASP	-1	-0.851	-0.906	15.700	-0.557	-0.557	0.000	0.000	0.000	0.000
91	A	161	MET	0	-0.051	-0.013	10.641	-0.193	-0.193	0.000	0.000	0.000	0.000
92	A	162	ASN	0	-0.021	-0.019	11.216	-0.214	-0.214	0.000	0.000	0.000	0.000
93	A	163	ASP	-1	-0.892	-0.952	11.617	-0.761	-0.761	0.000	0.000	0.000	0.000
94	A	164	ARG	1	0.812	0.917	10.147	1.043	1.043	0.000	0.000	0.000	0.000
95	A	166	PRO	0	0.017	0.014	8.353	0.116	0.116	0.000	0.000	0.000	0.000
96	A	167	LEU	0	-0.044	-0.014	2.694	-0.420	0.291	0.137	-0.248	-0.599	-0.001
97	A	168	THR	0	-0.042	-0.028	6.446	0.269	0.269	0.000	0.000	0.000	0.000
98	A	169	SER	0	0.011	0.006	8.044	0.267	0.267	0.000	0.000	0.000	0.000
99	A	170	TYR	0	0.017	-0.015	10.794	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	171	VAL	0	-0.005	0.006	14.203	0.073	0.073	0.000	0.000	0.000	0.000
101	A	172	ILE	0	0.000	0.003	17.166	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	173	ALA	0	0.024	0.006	20.423	0.030	0.030	0.000	0.000	0.000	0.000
103	A	174	GLY	0	0.057	0.012	23.598	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	175	PHE	0	-0.023	-0.006	26.815	0.014	0.014	0.000	0.000	0.000	0.000
105	A	176	SER	0	0.066	0.024	30.469	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	177	GLN	0	-0.039	-0.011	32.472	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	178	GLY	0	0.068	0.019	28.929	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	179	ALA	0	-0.036	-0.005	28.061	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	180	VAL	0	-0.010	-0.004	29.506	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	181	ILE	0	-0.017	0.008	26.420	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	182	ALA	0	0.030	0.011	25.049	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	183	GLY	0	0.029	0.003	25.337	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	184	ASP	-1	-0.825	-0.901	27.950	-0.101	-0.101	0.000	0.000	0.000	0.000
114	A	185	ILE	0	0.028	0.005	21.987	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	186	ALA	0	0.004	0.014	23.427	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	187	SER	0	-0.065	-0.036	24.479	0.005	0.005	0.000	0.000	0.000	0.000
117	A	188	ASP	-1	-0.828	-0.903	25.003	-0.153	-0.153	0.000	0.000	0.000	0.000
118	A	189	ILE	0	0.007	0.018	18.843	0.004	0.004	0.000	0.000	0.000	0.000
119	A	190	GLY	0	0.002	0.015	22.357	0.004	0.004	0.000	0.000	0.000	0.000
120	A	191	ASN	0	-0.138	-0.087	24.296	0.024	0.024	0.000	0.000	0.000	0.000
121	A	192	GLY	0	-0.003	0.003	22.980	0.003	0.003	0.000	0.000	0.000	0.000
122	A	193	ARG	1	0.715	0.831	24.061	0.118	0.118	0.000	0.000	0.000	0.000
123	A	194	GLY	0	0.020	0.036	21.284	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	195	PRO	0	-0.058	-0.047	19.170	0.027	0.027	0.000	0.000	0.000	0.000
125	A	196	VAL	0	-0.012	-0.014	14.592	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	197	ASP	-1	-0.888	-0.945	15.621	-0.281	-0.281	0.000	0.000	0.000	0.000
127	A	198	GLU	-1	-0.847	-0.932	17.043	-0.072	-0.072	0.000	0.000	0.000	0.000
128	A	199	ASP	-1	-0.884	-0.952	14.715	-0.148	-0.148	0.000	0.000	0.000	0.000
129	A	200	LEU	0	0.002	0.015	11.409	0.036	0.036	0.000	0.000	0.000	0.000
130	A	201	VAL	0	-0.032	-0.004	13.710	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	202	LEU	0	0.031	0.012	12.955	0.040	0.040	0.000	0.000	0.000	0.000
132	A	203	GLY	0	0.003	-0.013	16.953	0.030	0.030	0.000	0.000	0.000	0.000
133	A	204	VAL	0	-0.039	-0.023	19.962	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	205	THR	0	-0.007	-0.002	22.808	0.023	0.023	0.000	0.000	0.000	0.000
135	A	206	LEU	0	-0.053	-0.007	25.620	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	207	ILE	0	0.040	0.012	28.543	0.011	0.011	0.000	0.000	0.000	0.000
137	A	208	ALA	0	0.006	-0.014	31.367	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	209	ASP	-1	-0.726	-0.847	32.148	-0.074	-0.074	0.000	0.000	0.000	0.000
139	A	210	GLY	0	0.049	0.017	33.914	0.005	0.005	0.000	0.000	0.000	0.000
140	A	211	ARG	1	0.760	0.850	33.343	0.093	0.093	0.000	0.000	0.000	0.000
141	A	212	ARG	1	0.786	0.885	34.963	0.027	0.027	0.000	0.000	0.000	0.000
142	A	213	GLN	0	0.020	-0.010	35.867	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	214	MET	0	-0.012	0.027	36.431	0.001	0.001	0.000	0.000	0.000	0.000
144	A	215	GLY	0	-0.038	-0.022	36.731	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	216	VAL	0	-0.051	-0.006	32.274	0.000	0.000	0.000	0.000	0.000	0.000
146	A	217	GLY	0	0.022	0.013	29.742	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	218	GLN	0	-0.065	-0.033	27.649	0.006	0.006	0.000	0.000	0.000	0.000
148	A	219	ASP	-1	-0.839	-0.920	30.806	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	220	VAL	0	-0.010	-0.002	29.522	0.007	0.007	0.000	0.000	0.000	0.000
150	A	221	GLY	0	0.058	0.025	33.012	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	222	PRO	0	-0.078	-0.026	35.556	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	223	ASN	0	-0.008	-0.018	34.443	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	224	PRO	0	-0.017	-0.006	38.788	0.002	0.002	0.000	0.000	0.000	0.000
154	A	225	ALA	0	0.029	0.007	40.781	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	226	GLY	0	-0.033	-0.036	41.363	0.000	0.000	0.000	0.000	0.000	0.000
156	A	227	GLN	0	0.003	-0.006	39.738	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	228	GLY	0	0.048	0.032	38.667	0.002	0.002	0.000	0.000	0.000	0.000
158	A	229	ALA	0	0.020	0.002	39.672	0.000	0.000	0.000	0.000	0.000	0.000
159	A	230	GLU	-1	-0.786	-0.851	37.161	-0.079	-0.079	0.000	0.000	0.000	0.000
160	A	231	ILE	0	-0.063	-0.012	37.480	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	232	THR	0	0.016	-0.015	41.548	0.000	0.000	0.000	0.000	0.000	0.000
162	A	233	LEU	0	-0.055	-0.027	44.387	0.002	0.002	0.000	0.000	0.000	0.000
163	A	234	HIS	0	-0.073	-0.035	41.715	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	235	GLU	-1	-0.913	-0.950	44.400	-0.044	-0.044	0.000	0.000	0.000	0.000
165	A	236	VAL	0	-0.037	-0.016	47.666	0.000	0.000	0.000	0.000	0.000	0.000
166	A	237	PRO	0	0.023	0.010	47.953	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	238	ALA	0	-0.033	-0.034	48.948	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	239	LEU	0	0.040	0.013	45.573	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	240	SER	0	0.015	-0.001	44.497	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	241	ALA	0	-0.017	-0.013	45.287	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	242	LEU	0	-0.055	-0.015	47.802	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	243	GLY	0	0.022	0.015	43.869	0.000	0.000	0.000	0.000	0.000	0.000
173	A	244	LEU	0	-0.054	-0.035	41.396	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	245	THR	0	-0.038	-0.013	40.929	0.004	0.004	0.000	0.000	0.000	0.000
175	A	246	MET	0	-0.008	0.030	40.384	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	247	THR	0	-0.028	-0.049	36.812	0.001	0.001	0.000	0.000	0.000	0.000
177	A	248	GLY	0	0.037	0.035	38.506	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	249	PRO	0	-0.016	-0.021	37.298	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	250	ARG	1	0.870	0.927	30.489	0.078	0.078	0.000	0.000	0.000	0.000
180	A	251	PRO	0	-0.044	-0.026	33.125	0.006	0.006	0.000	0.000	0.000	0.000
181	A	252	GLY	0	0.026	0.028	31.844	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	253	GLY	0	0.004	0.015	30.920	0.001	0.001	0.000	0.000	0.000	0.000
183	A	254	PHE	0	-0.010	-0.007	26.764	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	255	GLY	0	0.056	0.040	26.442	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	256	ALA	0	-0.041	-0.031	23.773	0.011	0.011	0.000	0.000	0.000	0.000
186	A	257	LEU	0	0.041	0.030	20.317	0.009	0.009	0.000	0.000	0.000	0.000
187	A	258	ASP	-1	-0.817	-0.903	24.189	-0.038	-0.038	0.000	0.000	0.000	0.000
188	A	259	ASN	0	-0.021	-0.021	24.127	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	260	ARG	1	0.757	0.873	18.636	0.065	0.065	0.000	0.000	0.000	0.000
190	A	261	THR	0	-0.015	-0.005	23.573	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	262	ASN	0	-0.025	-0.017	24.945	0.012	0.012	0.000	0.000	0.000	0.000
192	A	263	GLN	0	0.018	-0.011	27.970	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	264	ILE	0	0.007	0.026	29.710	0.008	0.008	0.000	0.000	0.000	0.000
194	A	265	CYS	0	-0.067	-0.017	33.095	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	266	GLY	0	0.072	0.032	36.579	0.005	0.005	0.000	0.000	0.000	0.000
196	A	267	SER	0	0.023	-0.007	39.020	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	268	GLY	0	-0.041	-0.029	42.602	0.001	0.001	0.000	0.000	0.000	0.000
198	A	269	ASP	-1	-0.790	-0.858	38.258	-0.042	-0.042	0.000	0.000	0.000	0.000
199	A	270	LEU	0	-0.006	-0.016	41.402	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	271	ILE	0	0.014	0.022	37.402	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	273	SER	0	0.013	0.001	38.733	0.004	0.004	0.000	0.000	0.000	0.000
202	A	274	ALA	0	-0.013	0.015	42.083	0.002	0.002	0.000	0.000	0.000	0.000
203	A	275	PRO	0	-0.009	0.012	44.628	0.000	0.000	0.000	0.000	0.000	0.000
204	A	276	GLU	-1	-0.887	-0.960	47.921	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	277	GLN	0	-0.023	-0.029	50.369	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	278	ALA	0	-0.051	-0.004	48.619	0.001	0.001	0.000	0.000	0.000	0.000
207	A	279	PHE	0	0.009	0.006	44.973	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	280	SER	0	0.015	-0.006	50.945	0.001	0.001	0.000	0.000	0.000	0.000
209	A	281	VAL	0	0.052	0.023	52.765	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	282	PHE	0	-0.043	-0.021	54.500	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	283	ASN	0	-0.038	-0.032	54.579	0.000	0.000	0.000	0.000	0.000	0.000
212	A	284	LEU	0	0.066	0.044	50.803	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	285	PRO	0	0.023	0.017	50.728	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	286	LYS	1	1.017	1.015	50.154	0.027	0.027	0.000	0.000	0.000	0.000
215	A	287	THR	0	-0.015	0.009	48.037	0.000	0.000	0.000	0.000	0.000	0.000
216	A	288	LEU	0	0.033	0.010	46.239	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	289	GLU	-1	-0.910	-0.929	45.202	-0.043	-0.043	0.000	0.000	0.000	0.000
218	A	290	THR	0	-0.069	-0.040	44.833	0.000	0.000	0.000	0.000	0.000	0.000
219	A	291	LEU	0	-0.015	-0.021	42.611	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	292	SER	0	-0.072	-0.034	40.876	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	293	GLY	0	0.044	0.026	40.102	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	294	SER	0	-0.076	-0.056	41.194	0.001	0.001	0.000	0.000	0.000	0.000
223	A	295	ALA	0	0.036	0.005	41.986	0.003	0.003	0.000	0.000	0.000	0.000
224	A	296	ALA	0	-0.039	-0.011	43.430	0.003	0.003	0.000	0.000	0.000	0.000
225	A	297	GLY	0	-0.002	0.000	45.042	0.003	0.003	0.000	0.000	0.000	0.000
226	A	298	PRO	0	-0.025	-0.016	43.186	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	299	VAL	0	-0.006	-0.013	40.581	0.000	0.000	0.000	0.000	0.000	0.000
228	A	300	HIS	0	-0.013	-0.023	36.976	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	301	ALA	0	0.024	0.016	37.553	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	302	LEU	0	-0.062	-0.029	37.937	0.001	0.001	0.000	0.000	0.000	0.000
231	A	303	TYR	0	-0.002	-0.029	33.679	0.006	0.006	0.000	0.000	0.000	0.000
232	A	304	ASN	0	0.035	0.028	32.759	0.005	0.005	0.000	0.000	0.000	0.000
233	A	305	THR	0	0.007	0.004	34.830	0.004	0.004	0.000	0.000	0.000	0.000
234	A	306	PRO	0	0.019	0.016	37.744	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	307	GLN	0	-0.053	-0.013	38.908	0.000	0.000	0.000	0.000	0.000	0.000
236	A	308	PHE	0	0.006	-0.012	40.454	0.000	0.000	0.000	0.000	0.000	0.000
237	A	309	TRP	0	0.011	0.003	31.759	0.000	0.000	0.000	0.000	0.000	0.000
238	A	310	VAL	0	-0.038	-0.020	36.233	0.000	0.000	0.000	0.000	0.000	0.000
239	A	311	GLU	-1	-0.816	-0.890	32.495	0.033	0.033	0.000	0.000	0.000	0.000
240	A	312	ASN	0	-0.115	-0.085	33.816	0.005	0.005	0.000	0.000	0.000	0.000
241	A	313	GLY	0	-0.012	0.008	35.190	0.005	0.005	0.000	0.000	0.000	0.000
242	A	314	GLN	0	-0.015	0.001	29.064	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	315	THR	0	0.010	-0.023	33.027	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	316	ALA	0	0.022	0.014	31.539	0.004	0.004	0.000	0.000	0.000	0.000
245	A	317	THR	0	-0.006	-0.018	28.760	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	318	GLN	0	0.007	0.009	27.623	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	319	TRP	0	0.043	0.030	26.661	0.005	0.005	0.000	0.000	0.000	0.000
248	A	320	THR	0	0.030	-0.005	24.320	0.003	0.003	0.000	0.000	0.000	0.000
249	A	321	LEU	0	-0.020	0.003	22.163	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	322	GLU	-1	-0.831	-0.882	22.349	0.112	0.112	0.000	0.000	0.000	0.000
251	A	323	TRP	0	-0.032	0.002	21.433	0.015	0.015	0.000	0.000	0.000	0.000
252	A	324	ALA	0	0.018	0.008	19.400	0.011	0.011	0.000	0.000	0.000	0.000
253	A	325	ARG	1	0.768	0.848	17.998	-0.139	-0.139	0.000	0.000	0.000	0.000
254	A	326	ASN	0	-0.033	-0.017	17.576	0.026	0.026	0.000	0.000	0.000	0.000
255	A	327	LEU	0	0.016	0.010	16.949	0.042	0.042	0.000	0.000	0.000	0.000
256	A	328	VAL	0	-0.005	0.000	12.586	0.029	0.029	0.000	0.000	0.000	0.000
257	A	329	GLU	-1	-0.869	-0.932	12.859	0.318	0.318	0.000	0.000	0.000	0.000
258	A	330	ASN	0	-0.096	-0.065	13.757	0.130	0.130	0.000	0.000	0.000	0.000
259	A	331	ALA	0	0.005	0.031	10.843	0.007	0.007	0.000	0.000	0.000	0.000
260	A	332	PRO	0	0.029	0.018	8.304	0.182	0.182	0.000	0.000	0.000	0.000
261	A	333	HIS	0	0.017	0.019	6.313	-0.290	-0.290	0.000	0.000	0.000	0.000
262	A	334	PRO	0	-0.052	-0.042	1.839	-13.551	-21.908	20.031	-7.005	-4.669	0.002

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:71:ALA)