FMO DATABASE

FMODB ID: 82R7Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4076614.894978
FMO2-HF: Nuclear repulsion	3963715.001703
FMO2-HF: Total energy	-112899.893275
FMO2-MP2: Total energy	-113225.038999

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.
-3.565	-2.012	-0.01	-0.687	-0.855	0.002

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 : -0.003 / q_NPA : -0.016

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	0.023	0.013	3.834	-1.399	0.154	-0.010	-0.687	-0.855	0.002
4	A	6	ILE	0	-0.051	-0.027	6.099	0.746	0.746	0.000	0.000	0.000	0.000
5	A	7	SER	0	0.014	0.015	7.534	0.119	0.119	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.038	-0.003	8.410	0.050	0.050	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.905	-0.962	10.757	-0.077	-0.077	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.003	0.002	10.994	0.032	0.032	0.000	0.000	0.000	0.000
9	A	11	PHE	0	0.027	0.006	11.062	0.054	0.054	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.850	-0.885	14.825	-0.064	-0.064	0.000	0.000	0.000	0.000
11	A	13	ALA	0	-0.003	-0.010	16.357	0.030	0.030	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.019	0.021	16.839	0.023	0.023	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.849	0.896	16.415	0.188	0.188	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.863	0.925	20.532	0.132	0.132	0.000	0.000	0.000	0.000
15	A	17	MET	0	-0.017	0.008	19.883	0.015	0.015	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.856	0.914	22.265	0.266	0.266	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.058	-0.019	24.899	0.015	0.015	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.013	-0.011	26.344	0.011	0.011	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.961	-0.969	24.958	-0.165	-0.165	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.040	0.016	26.364	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	23	THR	0	0.001	-0.010	27.790	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	24	MET	0	0.023	0.017	24.124	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.014	0.002	23.647	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.014	-0.016	24.847	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.930	-0.961	26.563	-0.191	-0.191	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.948	0.961	18.292	0.364	0.364	0.000	0.000	0.000	0.000
27	A	29	PHE	0	-0.014	-0.005	23.212	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.884	0.938	24.683	0.174	0.174	0.000	0.000	0.000	0.000
29	A	31	GLN	0	-0.072	-0.027	24.328	0.025	0.025	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.815	0.942	21.498	0.339	0.339	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.849	0.919	19.750	0.416	0.416	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.937	0.980	22.774	0.236	0.236	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.832	0.899	21.600	0.346	0.346	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.894	-0.935	25.729	-0.190	-0.190	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.021	0.008	26.704	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.058	-0.034	26.982	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.060	0.039	26.181	0.002	0.002	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.881	-0.952	26.522	-0.231	-0.231	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.877	-0.943	26.296	-0.238	-0.238	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.068	-0.029	28.923	0.010	0.010	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.933	0.977	26.214	0.196	0.196	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.031	-0.014	24.649	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	45	PHE	0	-0.020	-0.005	17.347	0.017	0.017	0.000	0.000	0.000	0.000
44	A	46	ILE	0	-0.024	-0.012	20.922	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.010	0.008	16.446	0.027	0.027	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.031	-0.032	19.614	0.003	0.003	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.032	-0.002	18.907	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.819	-0.920	21.031	-0.219	-0.219	0.000	0.000	0.000	0.000
49	A	51	HIS	0	-0.011	-0.010	22.420	0.018	0.018	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.056	0.017	21.701	0.022	0.022	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.021	0.022	24.894	0.018	0.018	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.849	0.946	27.682	0.126	0.126	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.006	-0.004	28.612	0.012	0.012	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.104	-0.067	27.362	0.014	0.014	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.026	-0.021	22.851	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.007	0.030	22.750	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.030	-0.016	19.741	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.010	0.012	22.845	0.002	0.002	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.923	-0.938	20.988	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	62	ASN	0	-0.043	-0.065	23.408	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.924	-0.963	24.091	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	THR	0	0.022	0.006	18.548	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.041	0.035	18.122	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	66	MET	0	-0.009	-0.006	17.972	0.001	0.001	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.032	-0.007	19.473	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	68	ASN	0	0.022	0.026	15.454	-0.061	-0.061	0.000	0.000	0.000	0.000
67	A	69	ARG	1	0.957	0.956	16.845	0.225	0.225	0.000	0.000	0.000	0.000
68	A	70	TYR	0	0.028	0.018	13.649	-0.046	-0.046	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.924	-0.966	11.973	-0.192	-0.192	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.058	-0.016	12.392	-0.122	-0.122	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.004	-0.011	14.071	-0.075	-0.075	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.787	-0.888	6.745	-2.895	-2.895	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.920	0.972	9.536	0.070	0.070	0.000	0.000	0.000	0.000
74	A	76	MET	0	-0.010	-0.005	10.979	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.028	0.011	9.671	0.019	0.019	0.000	0.000	0.000	0.000
76	A	78	ILE	0	0.001	0.006	6.202	-0.055	-0.055	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.015	0.025	9.017	0.078	0.078	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.002	-0.018	12.430	0.070	0.070	0.000	0.000	0.000	0.000
79	A	81	SER	0	-0.084	-0.057	8.308	-0.059	-0.059	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.807	0.904	7.408	1.340	1.340	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.016	0.007	11.659	0.087	0.087	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.069	0.021	14.669	0.024	0.024	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.042	0.004	14.325	0.069	0.069	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.726	-0.851	17.520	-0.403	-0.403	0.000	0.000	0.000	0.000
85	A	87	GLY	0	0.032	0.016	19.687	0.008	0.008	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.035	-0.005	18.446	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.014	0.007	20.496	0.037	0.037	0.000	0.000	0.000	0.000
88	A	90	GLY	0	-0.015	-0.022	22.512	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	91	THR	0	0.011	-0.018	23.816	0.023	0.023	0.000	0.000	0.000	0.000
90	A	92	PRO	0	0.066	0.005	24.850	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.847	-0.893	24.011	-0.252	-0.252	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.022	0.000	19.350	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.003	-0.001	20.338	-0.045	-0.045	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.845	-0.926	21.338	-0.282	-0.282	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.838	-0.912	18.192	-0.349	-0.349	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.012	-0.003	15.271	-0.043	-0.043	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.003	0.010	17.297	-0.045	-0.045	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.024	-0.023	19.378	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.095	-0.063	13.622	0.016	0.016	0.000	0.000	0.000	0.000
100	A	102	GLY	0	-0.036	-0.006	14.522	-0.067	-0.067	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.014	-0.009	11.616	-0.053	-0.053	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.019	-0.021	15.013	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.861	-0.929	17.478	-0.421	-0.421	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.884	-0.949	18.209	-0.444	-0.444	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.784	0.913	14.716	0.706	0.706	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.026	-0.024	20.336	0.036	0.036	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.041	-0.020	22.106	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	110	VAL	0	0.004	-0.003	23.943	0.029	0.029	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.029	0.001	25.619	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	112	SER	0	-0.070	-0.055	27.700	0.021	0.021	0.000	0.000	0.000	0.000
111	A	113	MET	0	0.000	0.008	29.355	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	ASN	0	-0.027	-0.004	32.986	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.893	0.934	27.470	0.165	0.165	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.009	0.025	32.775	0.004	0.004	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.012	0.015	35.953	0.008	0.008	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.031	-0.034	32.423	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.948	0.969	29.612	0.083	0.083	0.000	0.000	0.000	0.000
118	A	120	GLY	0	-0.048	-0.021	33.399	0.004	0.004	0.000	0.000	0.000	0.000
119	A	121	ALA	0	-0.018	0.014	36.184	0.006	0.006	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.015	-0.024	38.568	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	PHE	0	0.034	0.005	38.111	0.002	0.002	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.802	-0.894	35.557	-0.087	-0.087	0.000	0.000	0.000	0.000
123	A	125	MET	0	0.007	0.010	38.277	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.869	-0.898	40.922	-0.075	-0.075	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.829	-0.904	35.560	-0.116	-0.116	0.000	0.000	0.000	0.000
126	A	128	ARG	1	0.865	0.896	38.369	0.070	0.070	0.000	0.000	0.000	0.000
127	A	129	TYR	0	0.048	-0.012	36.525	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	130	THR	0	-0.047	-0.025	33.526	0.002	0.002	0.000	0.000	0.000	0.000
129	A	131	GLY	0	-0.004	0.015	31.655	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	132	TYR	0	-0.021	-0.004	25.865	0.006	0.006	0.000	0.000	0.000	0.000
131	A	133	ASN	0	0.036	0.023	32.402	0.002	0.002	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.132	0.039	34.636	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.025	0.000	35.698	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	136	SER	0	-0.002	-0.012	32.851	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	137	MET	0	-0.038	0.010	30.887	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	138	VAL	0	0.044	0.027	31.532	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.953	-0.974	33.447	-0.170	-0.170	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.850	0.924	27.418	0.214	0.214	0.000	0.000	0.000	0.000
139	A	141	GLY	0	-0.004	0.004	28.587	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.077	-0.026	27.020	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.777	-0.897	25.840	-0.278	-0.278	0.000	0.000	0.000	0.000
142	A	144	PHE	0	0.000	-0.008	28.024	0.012	0.012	0.000	0.000	0.000	0.000
143	A	145	ALA	0	0.013	0.008	29.333	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.867	0.951	28.386	0.186	0.186	0.000	0.000	0.000	0.000
145	A	147	THR	0	0.034	0.005	31.505	0.003	0.003	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.109	-0.041	32.056	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	149	VAL	0	0.009	-0.001	34.166	0.006	0.006	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.802	0.902	34.965	0.101	0.101	0.000	0.000	0.000	0.000
149	A	151	ILE	0	0.020	-0.001	38.611	0.004	0.004	0.000	0.000	0.000	0.000
150	A	152	ASN	0	0.018	0.006	42.291	0.005	0.005	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.043	0.002	44.070	0.002	0.002	0.000	0.000	0.000	0.000
152	A	154	SER	0	-0.098	-0.027	47.054	0.003	0.003	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.804	-0.892	44.698	-0.057	-0.057	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.023	-0.002	46.787	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	157	GLY	0	0.013	0.008	44.665	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.050	0.014	43.564	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	159	ALA	0	-0.018	-0.004	44.642	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	160	PRO	0	0.013	0.006	44.987	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	161	THR	0	0.014	0.012	39.807	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.020	-0.006	42.132	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.931	-0.961	44.225	-0.073	-0.073	0.000	0.000	0.000	0.000
162	A	164	ALA	0	-0.005	-0.006	41.653	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	165	THR	0	0.020	-0.003	39.192	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	166	ALA	0	-0.005	0.006	41.056	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	167	HIS	0	-0.073	-0.039	43.597	0.001	0.001	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.047	0.027	38.189	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	169	VAL	0	0.012	0.006	39.591	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	170	ASN	0	-0.014	0.007	40.797	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.968	-0.993	40.464	-0.113	-0.113	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.011	-0.011	36.950	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.018	0.019	38.590	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	174	ALA	0	-0.036	-0.011	40.915	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.068	-0.028	38.267	0.001	0.001	0.000	0.000	0.000	0.000
174	A	176	GLN	0	-0.068	-0.033	38.145	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.022	-0.005	31.920	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	178	PRO	0	-0.021	-0.008	32.227	0.007	0.007	0.000	0.000	0.000	0.000
177	A	179	ILE	0	0.042	0.013	33.203	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	180	MET	0	-0.045	-0.010	27.572	0.006	0.006	0.000	0.000	0.000	0.000
179	A	181	LEU	0	0.013	0.002	33.093	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.794	-0.911	29.954	-0.171	-0.171	0.000	0.000	0.000	0.000
181	A	183	PRO	0	-0.008	0.007	33.879	0.004	0.004	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.016	-0.001	32.194	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	185	MET	0	0.035	0.054	38.031	0.004	0.004	0.000	0.000	0.000	0.000
184	A	186	SER	0	-0.023	-0.031	38.024	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	187	ASN	0	0.000	-0.002	40.788	0.001	0.001	0.000	0.000	0.000	0.000
186	A	188	TRP	0	-0.049	-0.033	40.850	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.019	-0.004	41.511	0.004	0.004	0.000	0.000	0.000	0.000
188	A	190	ASN	0	-0.044	-0.027	41.762	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	GLY	0	-0.006	-0.012	42.306	0.001	0.001	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.927	0.970	36.671	0.035	0.035	0.000	0.000	0.000	0.000
191	A	193	VAL	0	0.058	0.041	37.265	0.002	0.002	0.000	0.000	0.000	0.000
192	A	194	VAL	0	-0.051	-0.019	36.764	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	195	ASN	0	0.008	-0.005	33.644	0.005	0.005	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.836	-0.904	37.415	-0.061	-0.061	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.022	-0.025	33.439	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.010	-0.006	37.764	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	THR	0	0.041	-0.028	40.517	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.872	-0.953	41.485	-0.062	-0.062	0.000	0.000	0.000	0.000
199	A	201	ALA	0	-0.013	0.016	41.525	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	VAL	0	0.019	0.004	37.444	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	203	ILE	0	0.035	0.047	40.098	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	204	GLN	0	-0.020	-0.010	42.749	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.109	-0.079	39.867	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	206	VAL	0	0.035	0.013	38.879	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	207	ALA	0	-0.001	0.001	41.369	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	208	ILE	0	-0.062	-0.022	44.043	0.001	0.001	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.001	-0.009	39.845	0.000	0.000	0.000	0.000	0.000	0.000
208	A	210	ALA	0	0.026	0.007	41.973	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	211	GLY	0	-0.040	-0.013	42.960	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	LEU	0	-0.076	-0.032	41.620	0.003	0.003	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.053	0.020	43.525	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	214	ASN	0	-0.097	-0.050	45.064	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.824	-0.912	44.542	-0.100	-0.100	0.000	0.000	0.000	0.000
214	A	216	SER	0	-0.003	-0.020	42.474	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	217	SER	0	-0.075	-0.040	42.047	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	218	TYR	0	0.033	0.011	36.624	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	219	THR	0	-0.033	-0.001	36.680	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	220	TRP	0	-0.003	-0.003	30.648	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	221	MET	0	0.018	0.017	34.917	0.004	0.004	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.815	0.916	26.757	0.198	0.198	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.060	0.010	31.977	0.007	0.007	0.000	0.000	0.000	0.000
222	A	224	PRO	0	-0.021	-0.006	31.047	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	225	VAL	0	0.023	0.004	29.507	0.005	0.005	0.000	0.000	0.000	0.000
224	A	226	VAL	0	-0.004	0.001	32.220	0.003	0.003	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.917	-0.956	35.447	-0.066	-0.066	0.000	0.000	0.000	0.000
226	A	228	GLU	-1	-0.911	-0.956	38.217	-0.061	-0.061	0.000	0.000	0.000	0.000
227	A	229	MET	0	0.060	0.024	33.409	0.000	0.000	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.969	-0.974	37.939	-0.084	-0.084	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.929	0.981	39.853	0.063	0.063	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.036	-0.021	37.884	0.001	0.001	0.000	0.000	0.000	0.000
231	A	233	MET	0	-0.035	-0.029	35.918	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.969	-0.965	39.685	-0.073	-0.073	0.000	0.000	0.000	0.000
233	A	235	SER	0	-0.026	-0.018	41.632	0.005	0.005	0.000	0.000	0.000	0.000
234	A	236	THR	0	-0.060	-0.025	39.946	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	THR	0	-0.001	0.001	41.709	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	238	MET	0	-0.042	-0.015	38.233	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	239	PRO	0	-0.016	0.008	33.810	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	THR	0	0.044	0.011	32.932	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	LEU	0	-0.058	-0.012	27.430	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	242	LEU	0	0.031	0.016	27.955	0.009	0.009	0.000	0.000	0.000	0.000
241	A	243	LEU	0	-0.042	-0.017	26.402	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	244	GLY	0	0.037	-0.001	24.625	0.012	0.012	0.000	0.000	0.000	0.000
243	A	245	GLY	0	-0.099	-0.062	24.573	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	246	GLU	-1	-0.894	-0.949	25.055	-0.123	-0.123	0.000	0.000	0.000	0.000
245	A	247	GLY	0	0.008	-0.001	24.147	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.058	0.055	24.805	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	249	ASN	0	-0.128	-0.116	25.831	0.004	0.004	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.805	-0.883	27.209	-0.053	-0.053	0.000	0.000	0.000	0.000
249	A	251	PRO	0	-0.024	0.003	21.872	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	252	ASP	-1	-0.891	-0.945	22.850	-0.093	-0.093	0.000	0.000	0.000	0.000
251	A	253	ALA	0	-0.027	-0.030	24.595	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	254	THR	0	-0.006	0.005	24.575	0.001	0.001	0.000	0.000	0.000	0.000
253	A	255	PHE	0	0.022	0.015	18.795	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	256	ALA	0	0.040	0.027	24.671	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	257	SER	0	-0.052	-0.038	27.909	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	258	TRP	0	0.001	-0.020	21.603	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	259	GLU	-1	-0.914	-0.952	26.719	-0.141	-0.141	0.000	0.000	0.000	0.000
258	A	260	HIS	0	0.032	0.023	28.176	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.033	0.017	31.050	0.002	0.002	0.000	0.000	0.000	0.000
260	A	262	LEU	0	-0.040	-0.033	25.756	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	263	THR	0	-0.123	-0.064	30.455	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	264	LEU	0	-0.039	0.001	33.302	0.006	0.006	0.000	0.000	0.000	0.000
263	A	265	PRO	0	0.013	-0.010	35.405	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	266	GLY	0	0.009	0.009	36.742	0.001	0.001	0.000	0.000	0.000	0.000
265	A	267	VAL	0	0.004	0.014	30.718	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.830	0.896	30.328	0.166	0.166	0.000	0.000	0.000	0.000
267	A	269	GLY	0	0.052	0.021	26.964	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	270	LEU	0	0.016	0.019	22.511	0.015	0.015	0.000	0.000	0.000	0.000
269	A	271	THR	0	-0.017	-0.008	23.886	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	272	VAL	0	-0.002	0.009	20.887	0.027	0.027	0.000	0.000	0.000	0.000
271	A	273	GLY	0	0.002	0.001	19.874	-0.035	-0.035	0.000	0.000	0.000	0.000
272	A	274	ARG	1	0.861	0.931	19.103	0.194	0.194	0.000	0.000	0.000	0.000
273	A	275	THR	0	0.091	0.060	19.317	0.004	0.004	0.000	0.000	0.000	0.000
274	A	276	LEU	0	-0.001	0.008	16.565	0.005	0.005	0.000	0.000	0.000	0.000
275	A	277	LEU	0	-0.007	-0.003	14.111	-0.069	-0.069	0.000	0.000	0.000	0.000
276	A	278	TYR	0	-0.041	-0.048	14.123	0.024	0.024	0.000	0.000	0.000	0.000
277	A	279	PRO	0	0.051	0.038	13.792	0.025	0.025	0.000	0.000	0.000	0.000
278	A	280	GLN	0	0.015	0.013	16.677	0.010	0.010	0.000	0.000	0.000	0.000
279	A	281	ASP	-1	-0.901	-0.950	15.293	-0.042	-0.042	0.000	0.000	0.000	0.000
280	A	282	GLY	0	-0.036	-0.031	12.292	-0.034	-0.034	0.000	0.000	0.000	0.000
281	A	283	ASP	-1	-0.889	-0.953	9.902	-0.275	-0.275	0.000	0.000	0.000	0.000
282	A	284	VAL	0	0.016	0.001	9.477	-0.028	-0.028	0.000	0.000	0.000	0.000
283	A	285	ALA	0	-0.021	-0.015	7.571	-0.031	-0.031	0.000	0.000	0.000	0.000
284	A	286	ALA	0	0.045	0.040	9.688	0.053	0.053	0.000	0.000	0.000	0.000
285	A	287	ALA	0	0.009	0.003	12.226	0.039	0.039	0.000	0.000	0.000	0.000
286	A	288	VAL	0	-0.012	-0.023	12.890	0.034	0.034	0.000	0.000	0.000	0.000
287	A	289	ASP	-1	-0.778	-0.876	11.612	-0.743	-0.743	0.000	0.000	0.000	0.000
288	A	290	THR	0	-0.089	-0.022	14.824	0.063	0.063	0.000	0.000	0.000	0.000
289	A	291	ALA	0	0.038	0.011	17.863	0.024	0.024	0.000	0.000	0.000	0.000
290	A	292	ALA	0	-0.011	0.001	16.814	0.026	0.026	0.000	0.000	0.000	0.000
291	A	293	ARG	1	0.893	0.941	15.418	0.365	0.365	0.000	0.000	0.000	0.000
292	A	294	LEU	0	-0.003	0.011	20.141	0.029	0.029	0.000	0.000	0.000	0.000
293	A	295	VAL	0	-0.076	-0.025	22.255	0.021	0.021	0.000	0.000	0.000	0.000
294	A	296	HIS	1	0.851	0.917	21.359	0.336	0.336	0.000	0.000	0.000	0.000
295	A	297	THR	0	0.016	0.024	22.072	-0.015	-0.015	0.000	0.000	0.000	0.000
296	A	298	ASP	-1	-0.989	-1.022	19.965	-0.332	-0.332	0.000	0.000	0.000	0.000
297	A	299	ILE	0	-0.066	-0.015	23.251	0.010	0.010	0.000	0.000	0.000	0.000

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