FMO DATABASE

FMODB ID: N1K8Q

Calculation Name: 3FOK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FOK

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NTZ2

Base Structure: X-ray

Registration Date: 2023-06-19

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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4075610.232916
FMO2-HF: Nuclear repulsion	3962708.964461
FMO2-HF: Total energy	-112901.268455
FMO2-MP2: Total energy	-113226.269341

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:3:PRO)

Summations of interaction energy for fragment #1(A:3:PRO)

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.
-3.117	-1.761	-0.01	-0.573	-0.773	0.001

Interaction energy analysis for fragmet #1(A:3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.031

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	5	ILE	0	-0.005	0.003	3.836	-1.409	-0.053	-0.010	-0.573	-0.773	0.001
4	A	6	ILE	0	-0.038	-0.018	6.039	0.635	0.635	0.000	0.000	0.000	0.000
5	A	7	SER	0	-0.028	-0.027	7.639	0.154	0.154	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.031	-0.001	8.485	0.046	0.046	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.842	-0.914	10.593	-0.110	-0.110	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.014	-0.002	10.843	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	11	PHE	0	0.025	0.004	10.546	0.049	0.049	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.820	-0.875	14.893	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.002	-0.003	16.437	0.023	0.023	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.018	0.024	16.952	0.019	0.019	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.847	0.907	16.248	0.104	0.104	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.850	0.904	20.607	0.093	0.093	0.000	0.000	0.000	0.000
15	A	17	MET	0	-0.015	0.012	19.906	0.010	0.010	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.824	0.884	22.251	0.210	0.210	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.062	-0.021	24.936	0.012	0.012	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.014	-0.010	26.406	0.009	0.009	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.960	-0.968	24.981	-0.143	-0.143	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.048	0.015	26.391	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.015	-0.013	27.797	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	24	MET	0	0.033	0.019	24.090	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.027	-0.001	23.512	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.004	-0.009	24.837	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.884	-0.951	26.558	-0.179	-0.179	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.914	0.947	17.749	0.326	0.326	0.000	0.000	0.000	0.000
27	A	29	PHE	0	-0.016	-0.003	23.161	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.823	0.899	24.630	0.149	0.149	0.000	0.000	0.000	0.000
29	A	31	GLN	0	-0.110	-0.048	24.573	0.006	0.006	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.808	0.924	21.800	0.289	0.289	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.794	0.881	20.268	0.398	0.398	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.870	0.938	23.252	0.214	0.214	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.813	0.891	21.954	0.309	0.309	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.870	-0.928	26.161	-0.172	-0.172	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.002	0.004	27.122	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.050	-0.031	27.394	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.065	0.042	26.498	0.001	0.001	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.899	-0.963	26.379	-0.220	-0.220	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.836	-0.895	26.211	-0.214	-0.214	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.063	-0.028	29.170	0.011	0.011	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.915	0.966	26.417	0.168	0.168	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.038	-0.015	24.995	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	45	PHE	0	-0.009	-0.003	17.728	0.019	0.019	0.000	0.000	0.000	0.000
44	A	46	ILE	0	-0.032	-0.019	21.198	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.024	0.013	16.412	0.026	0.026	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.024	-0.024	19.580	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.038	0.000	18.978	0.003	0.003	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.804	-0.875	21.118	-0.149	-0.149	0.000	0.000	0.000	0.000
49	A	51	HIS	0	0.028	0.012	22.347	0.015	0.015	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.051	0.016	21.907	0.015	0.015	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.009	0.018	25.083	0.014	0.014	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.865	0.925	27.847	0.075	0.075	0.000	0.000	0.000	0.000
53	A	55	GLY	0	-0.018	-0.011	28.796	0.009	0.009	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.101	-0.070	27.614	0.012	0.012	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.020	-0.016	22.982	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.013	0.022	23.005	0.004	0.004	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.017	-0.015	19.948	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.009	0.014	23.072	0.000	0.000	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.932	-0.950	21.028	0.092	0.092	0.000	0.000	0.000	0.000
60	A	62	ASN	0	-0.033	-0.061	23.708	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.901	-0.954	24.762	0.069	0.069	0.000	0.000	0.000	0.000
62	A	64	THR	0	0.004	-0.002	19.068	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.041	0.037	18.398	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	66	MET	0	-0.001	-0.002	18.196	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.019	-0.003	19.643	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	68	ASN	0	-0.035	-0.023	15.132	-0.051	-0.051	0.000	0.000	0.000	0.000
67	A	69	ARG	1	0.934	0.940	17.109	0.142	0.142	0.000	0.000	0.000	0.000
68	A	70	TYR	0	0.035	0.017	13.626	-0.048	-0.048	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.810	-0.878	12.155	0.034	0.034	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.076	-0.016	12.610	-0.090	-0.090	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.003	-0.008	14.198	-0.065	-0.065	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.774	-0.891	6.646	-2.257	-2.257	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.869	0.923	9.614	-0.194	-0.194	0.000	0.000	0.000	0.000
74	A	76	MET	0	-0.016	-0.008	11.105	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.022	0.009	9.787	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	ILE	0	0.000	0.002	6.181	-0.087	-0.087	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.022	0.019	8.944	0.032	0.032	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.008	-0.010	12.373	0.044	0.044	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.072	-0.040	8.658	-0.071	-0.071	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.788	0.868	8.124	1.131	1.131	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.013	0.004	11.959	0.082	0.082	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.057	0.019	14.911	0.029	0.029	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.040	-0.001	14.672	0.067	0.067	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.701	-0.817	17.898	-0.353	-0.353	0.000	0.000	0.000	0.000
85	A	87	GLY	0	0.032	0.013	20.180	0.004	0.004	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.044	-0.008	18.660	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.008	0.013	20.710	0.027	0.027	0.000	0.000	0.000	0.000
88	A	90	GLY	0	-0.007	-0.019	22.537	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	91	THR	0	0.004	-0.014	23.852	0.016	0.016	0.000	0.000	0.000	0.000
90	A	92	PRO	0	0.077	0.012	24.903	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.841	-0.895	23.949	-0.183	-0.183	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.031	-0.005	19.500	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.013	0.006	20.379	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.790	-0.880	21.318	-0.228	-0.228	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.816	-0.889	18.186	-0.262	-0.262	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.010	0.003	15.465	-0.041	-0.041	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.005	0.011	17.242	-0.047	-0.047	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.011	-0.013	19.337	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.076	-0.052	13.385	0.012	0.012	0.000	0.000	0.000	0.000
100	A	102	GLY	0	-0.032	-0.003	14.492	-0.066	-0.066	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.030	-0.018	11.195	-0.051	-0.051	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.010	-0.021	15.149	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.819	-0.899	17.825	-0.360	-0.360	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.871	-0.931	18.674	-0.428	-0.428	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.786	0.907	15.110	0.636	0.636	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.037	-0.030	20.819	0.032	0.032	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.032	-0.020	22.533	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	110	VAL	0	0.014	-0.002	24.484	0.025	0.025	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.017	-0.002	25.745	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	112	SER	0	-0.074	-0.078	27.585	0.018	0.018	0.000	0.000	0.000	0.000
111	A	113	MET	0	-0.007	0.009	29.387	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	ASN	0	-0.056	-0.016	33.029	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.848	0.889	27.768	0.115	0.115	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.017	0.028	32.899	0.005	0.005	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.014	0.016	36.089	0.007	0.007	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.023	-0.016	32.520	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.926	0.964	29.286	0.028	0.028	0.000	0.000	0.000	0.000
118	A	120	GLY	0	-0.054	-0.028	33.607	0.004	0.004	0.000	0.000	0.000	0.000
119	A	121	ALA	0	-0.020	0.011	36.417	0.004	0.004	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.008	-0.021	38.789	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	PHE	0	0.026	0.000	38.570	0.001	0.001	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.790	-0.851	35.547	-0.050	-0.050	0.000	0.000	0.000	0.000
123	A	125	MET	0	0.019	0.018	38.429	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.870	-0.904	41.061	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.827	-0.898	35.554	-0.077	-0.077	0.000	0.000	0.000	0.000
126	A	128	ARG	1	0.870	0.906	38.491	0.045	0.045	0.000	0.000	0.000	0.000
127	A	129	TYR	0	0.057	-0.002	36.610	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	130	THR	0	-0.039	-0.021	33.828	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	GLY	0	-0.008	0.012	31.726	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	TYR	0	-0.013	0.000	26.802	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	133	ASN	0	0.050	0.039	32.444	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.111	0.035	34.949	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.029	0.004	36.044	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	136	SER	0	0.011	-0.028	32.702	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	137	MET	0	-0.053	0.006	31.115	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	138	VAL	0	0.051	0.028	31.859	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.907	-0.934	33.201	-0.145	-0.145	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.785	0.864	27.029	0.180	0.180	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.015	0.016	28.706	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.074	-0.028	27.365	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.766	-0.869	26.151	-0.246	-0.246	0.000	0.000	0.000	0.000
142	A	144	PHE	0	-0.016	-0.010	28.433	0.010	0.010	0.000	0.000	0.000	0.000
143	A	145	ALA	0	0.027	0.011	29.695	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.838	0.908	28.444	0.129	0.129	0.000	0.000	0.000	0.000
145	A	147	THR	0	0.049	0.014	31.495	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.111	-0.044	32.005	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.001	0.000	34.227	0.005	0.005	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.809	0.883	35.282	0.063	0.063	0.000	0.000	0.000	0.000
149	A	151	ILE	0	0.008	-0.009	38.702	0.003	0.003	0.000	0.000	0.000	0.000
150	A	152	ASN	0	0.033	0.015	42.380	0.004	0.004	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.036	0.002	44.190	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	SER	0	-0.087	-0.030	47.065	0.002	0.002	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.818	-0.904	44.680	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.023	-0.001	46.918	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	157	GLY	0	0.015	0.008	44.807	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.039	0.008	43.670	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	159	ALA	0	-0.014	-0.002	44.750	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	160	PRO	0	0.020	0.011	45.183	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	THR	0	0.003	0.005	39.971	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.007	-0.001	42.192	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.915	-0.954	44.280	-0.054	-0.054	0.000	0.000	0.000	0.000
162	A	164	ALA	0	-0.004	0.003	41.750	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	165	THR	0	0.023	-0.003	39.210	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	166	ALA	0	-0.010	0.006	41.083	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	167	HIS	0	-0.080	-0.049	43.749	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.014	0.011	38.199	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	169	VAL	0	0.018	0.008	39.525	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	170	ASN	0	-0.011	0.004	40.952	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.951	-0.984	40.707	-0.093	-0.093	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.011	-0.013	37.346	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.019	0.019	39.011	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	174	ALA	0	-0.037	-0.011	41.429	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.069	-0.028	38.809	0.001	0.001	0.000	0.000	0.000	0.000
174	A	176	GLN	0	-0.076	-0.038	38.672	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.020	-0.005	32.434	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	178	PRO	0	-0.009	-0.002	32.732	0.007	0.007	0.000	0.000	0.000	0.000
177	A	179	ILE	0	0.038	0.009	33.624	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	180	MET	0	-0.042	-0.006	27.672	0.006	0.006	0.000	0.000	0.000	0.000
179	A	181	LEU	0	0.014	0.004	33.017	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.782	-0.875	29.691	-0.129	-0.129	0.000	0.000	0.000	0.000
181	A	183	PRO	0	-0.003	0.008	33.901	0.004	0.004	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.024	-0.002	32.055	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	185	MET	0	0.042	0.058	38.100	0.002	0.002	0.000	0.000	0.000	0.000
184	A	186	SER	0	-0.028	-0.035	38.257	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	187	ASN	0	0.000	-0.002	40.911	0.000	0.000	0.000	0.000	0.000	0.000
186	A	188	TRP	0	-0.039	-0.021	40.871	0.001	0.001	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.024	-0.002	41.779	0.002	0.002	0.000	0.000	0.000	0.000
188	A	190	ASN	0	-0.032	-0.022	41.977	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	GLY	0	-0.001	-0.008	42.548	0.002	0.002	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.909	0.963	37.229	0.005	0.005	0.000	0.000	0.000	0.000
191	A	193	VAL	0	0.054	0.035	37.480	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.039	-0.015	36.945	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	195	ASN	0	0.010	0.002	33.891	0.002	0.002	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.829	-0.896	37.540	-0.036	-0.036	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.033	-0.028	33.618	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.013	-0.019	37.846	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	THR	0	0.030	-0.018	40.547	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.831	-0.928	41.516	-0.044	-0.044	0.000	0.000	0.000	0.000
199	A	201	ALA	0	-0.006	0.021	41.609	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.014	-0.003	37.228	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	203	ILE	0	0.051	0.045	40.129	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	204	GLN	0	-0.027	-0.013	42.753	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.101	-0.068	39.836	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	206	VAL	0	0.034	0.016	38.867	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.001	0.003	41.362	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	208	ILE	0	-0.056	-0.023	44.221	0.001	0.001	0.000	0.000	0.000	0.000
207	A	209	ALA	0	0.000	-0.007	39.834	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.025	0.007	41.973	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	211	GLY	0	-0.035	-0.012	42.924	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.077	-0.032	41.749	0.003	0.003	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.049	0.019	43.536	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	214	ASN	0	-0.093	-0.050	45.140	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.817	-0.895	45.069	-0.084	-0.084	0.000	0.000	0.000	0.000
214	A	216	SER	0	-0.025	0.001	42.727	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	217	SER	0	-0.045	-0.046	42.513	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	218	TYR	0	0.023	0.008	37.266	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	219	THR	0	-0.024	-0.015	37.078	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	220	TRP	0	-0.003	-0.009	30.903	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	221	MET	0	0.008	0.013	34.879	0.004	0.004	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.811	0.906	26.890	0.144	0.144	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.045	0.006	31.953	0.007	0.007	0.000	0.000	0.000	0.000
222	A	224	PRO	0	-0.021	-0.009	31.072	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	225	VAL	0	0.013	0.000	29.563	0.003	0.003	0.000	0.000	0.000	0.000
224	A	226	VAL	0	-0.009	-0.005	32.225	0.005	0.005	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.899	-0.947	35.472	-0.043	-0.043	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.852	-0.920	38.238	-0.043	-0.043	0.000	0.000	0.000	0.000
227	A	229	MET	0	0.074	0.029	33.533	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.963	-0.975	37.998	-0.068	-0.068	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.830	0.904	40.044	0.044	0.044	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.027	-0.012	38.056	0.000	0.000	0.000	0.000	0.000	0.000
231	A	233	MET	0	-0.039	-0.017	36.086	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.965	-0.956	39.729	-0.057	-0.057	0.000	0.000	0.000	0.000
233	A	235	SER	0	-0.052	-0.048	41.648	0.004	0.004	0.000	0.000	0.000	0.000
234	A	236	THR	0	-0.062	-0.036	39.792	0.001	0.001	0.000	0.000	0.000	0.000
235	A	237	THR	0	0.009	0.009	41.733	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	238	MET	0	-0.044	-0.013	38.370	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	239	PRO	0	-0.016	0.006	34.135	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	THR	0	0.026	0.005	33.003	0.002	0.002	0.000	0.000	0.000	0.000
239	A	241	LEU	0	-0.052	-0.008	27.613	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	242	LEU	0	0.036	0.018	27.875	0.009	0.009	0.000	0.000	0.000	0.000
241	A	243	LEU	0	-0.043	-0.020	26.398	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	244	GLY	0	0.063	0.014	24.678	0.010	0.010	0.000	0.000	0.000	0.000
243	A	245	GLY	0	-0.017	-0.010	24.650	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	246	GLU	-1	-0.913	-0.960	25.171	-0.068	-0.068	0.000	0.000	0.000	0.000
245	A	247	GLY	0	0.004	-0.003	24.299	0.000	0.000	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.060	0.058	24.937	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	249	ASN	0	-0.124	-0.116	25.970	0.006	0.006	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.804	-0.882	27.256	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	251	PRO	0	-0.028	0.001	21.815	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	252	ASP	-1	-0.904	-0.949	23.327	-0.045	-0.045	0.000	0.000	0.000	0.000
251	A	253	ALA	0	-0.015	-0.029	24.902	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	254	THR	0	-0.012	0.003	24.603	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	255	PHE	0	0.032	0.012	18.800	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	256	ALA	0	0.043	0.028	24.938	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	257	SER	0	-0.049	-0.028	28.305	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	258	TRP	0	-0.010	-0.026	21.473	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	259	GLU	-1	-0.910	-0.953	27.227	-0.114	-0.114	0.000	0.000	0.000	0.000
258	A	260	HIS	0	0.017	0.022	28.631	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.031	0.013	31.249	0.000	0.000	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.058	-0.024	26.460	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	263	THR	0	-0.087	-0.056	30.804	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	264	LEU	0	-0.037	0.003	33.791	0.004	0.004	0.000	0.000	0.000	0.000
263	A	265	PRO	0	0.011	-0.012	35.733	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	266	GLY	0	0.009	0.012	36.953	0.002	0.002	0.000	0.000	0.000	0.000
265	A	267	VAL	0	0.002	0.011	30.902	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.855	0.909	30.659	0.142	0.142	0.000	0.000	0.000	0.000
267	A	269	GLY	0	0.049	0.018	27.195	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	270	LEU	0	0.004	0.022	22.789	0.015	0.015	0.000	0.000	0.000	0.000
269	A	271	THR	0	-0.021	-0.017	23.815	-0.017	-0.017	0.000	0.000	0.000	0.000
270	A	272	VAL	0	-0.004	0.006	21.296	0.025	0.025	0.000	0.000	0.000	0.000
271	A	273	GLY	0	0.023	0.012	19.929	-0.032	-0.032	0.000	0.000	0.000	0.000
272	A	274	ARG	1	0.811	0.893	19.188	0.110	0.110	0.000	0.000	0.000	0.000
273	A	275	THR	0	0.055	0.040	19.457	0.003	0.003	0.000	0.000	0.000	0.000
274	A	276	LEU	0	-0.004	0.011	16.483	0.009	0.009	0.000	0.000	0.000	0.000
275	A	277	LEU	0	-0.021	-0.012	13.919	-0.046	-0.046	0.000	0.000	0.000	0.000
276	A	278	TYR	0	-0.035	-0.037	14.295	0.035	0.035	0.000	0.000	0.000	0.000
277	A	279	PRO	0	0.050	0.045	13.910	0.005	0.005	0.000	0.000	0.000	0.000
278	A	280	GLN	0	-0.013	-0.010	16.834	0.020	0.020	0.000	0.000	0.000	0.000
279	A	281	ASP	-1	-0.902	-0.949	15.646	0.093	0.093	0.000	0.000	0.000	0.000
280	A	282	GLY	0	-0.029	-0.021	12.542	-0.022	-0.022	0.000	0.000	0.000	0.000
281	A	283	ASP	-1	-0.858	-0.942	9.891	-0.073	-0.073	0.000	0.000	0.000	0.000
282	A	284	VAL	0	0.016	0.001	9.627	-0.064	-0.064	0.000	0.000	0.000	0.000
283	A	285	ALA	0	-0.012	-0.006	7.756	-0.070	-0.070	0.000	0.000	0.000	0.000
284	A	286	ALA	0	0.023	0.024	9.890	0.010	0.010	0.000	0.000	0.000	0.000
285	A	287	ALA	0	0.010	0.005	12.708	0.014	0.014	0.000	0.000	0.000	0.000
286	A	288	VAL	0	-0.008	-0.021	12.979	0.015	0.015	0.000	0.000	0.000	0.000
287	A	289	ASP	-1	-0.749	-0.831	12.575	-0.668	-0.668	0.000	0.000	0.000	0.000
288	A	290	THR	0	-0.093	-0.022	15.438	0.041	0.041	0.000	0.000	0.000	0.000
289	A	291	ALA	0	0.047	0.017	18.342	0.016	0.016	0.000	0.000	0.000	0.000
290	A	292	ALA	0	-0.003	0.002	17.317	0.017	0.017	0.000	0.000	0.000	0.000
291	A	293	ARG	1	0.869	0.924	16.172	0.314	0.314	0.000	0.000	0.000	0.000
292	A	294	LEU	0	-0.010	0.009	20.797	0.024	0.024	0.000	0.000	0.000	0.000
293	A	295	VAL	0	-0.079	-0.031	22.778	0.019	0.019	0.000	0.000	0.000	0.000
294	A	296	HIS	1	0.780	0.852	21.302	0.296	0.296	0.000	0.000	0.000	0.000
295	A	297	THR	0	0.003	0.020	22.415	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	298	ASP	-1	-0.974	-1.012	20.159	-0.311	-0.311	0.000	0.000	0.000	0.000
297	A	299	ILE	0	-0.060	-0.017	23.433	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PRO)