FMO DATABASE

FMODB ID: K91Y3

Calculation Name: 1FCU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FCU

Chain ID: A

ChEMBL ID:

UniProt ID: Q08169

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	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5320585.885978
FMO2-HF: Nuclear repulsion	5187510.990377
FMO2-HF: Total energy	-133074.895602
FMO2-MP2: Total energy	-133463.614414

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:10:GLU)

Summations of interaction energy for fragment #1(A:10:GLU)

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.
-72.825	-66.832	3.015	-3.898	-5.111	0.031

Interaction energy analysis for fragmet #1(A:10:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.960 / q_NPA : -0.999

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	12	ASN	0	-0.003	0.014	2.313	-6.707	-0.893	3.018	-3.892	-4.941	0.031
4	A	13	VAL	0	0.007	0.004	4.834	-5.271	-5.251	-0.001	-0.005	-0.014	0.000
5	A	14	TYR	0	0.032	0.022	7.219	1.867	1.867	0.000	0.000	0.000	0.000
6	A	15	TRP	0	0.020	-0.006	11.058	-1.728	-1.728	0.000	0.000	0.000	0.000
7	A	16	ASN	0	-0.010	0.001	14.444	-0.634	-0.634	0.000	0.000	0.000	0.000
8	A	17	VAL	0	0.035	0.022	17.308	-1.115	-1.115	0.000	0.000	0.000	0.000
9	A	18	PRO	0	-0.017	0.004	20.203	0.271	0.271	0.000	0.000	0.000	0.000
10	A	19	THR	0	0.042	-0.011	20.768	-0.587	-0.587	0.000	0.000	0.000	0.000
11	A	20	PHE	0	0.068	0.032	22.853	-0.594	-0.594	0.000	0.000	0.000	0.000
12	A	21	MET	0	-0.075	-0.027	24.302	-0.546	-0.546	0.000	0.000	0.000	0.000
13	A	22	CYS	0	-0.038	-0.016	25.935	-0.234	-0.234	0.000	0.000	0.000	0.000
14	A	23	HIS	0	-0.030	-0.019	22.311	-0.866	-0.866	0.000	0.000	0.000	0.000
15	A	24	LYS	1	0.876	0.951	27.488	-10.315	-10.315	0.000	0.000	0.000	0.000
16	A	25	TYR	0	-0.058	-0.041	30.418	-0.393	-0.393	0.000	0.000	0.000	0.000
17	A	26	GLY	0	0.022	0.013	29.589	-0.167	-0.167	0.000	0.000	0.000	0.000
18	A	27	LEU	0	-0.080	-0.040	26.203	0.226	0.226	0.000	0.000	0.000	0.000
19	A	28	ARG	1	0.994	0.978	22.824	-12.552	-12.552	0.000	0.000	0.000	0.000
20	A	29	PHE	0	-0.013	-0.009	19.823	0.258	0.258	0.000	0.000	0.000	0.000
21	A	30	GLU	-1	-0.826	-0.897	18.499	14.624	14.624	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.847	-0.940	17.131	15.375	15.375	0.000	0.000	0.000	0.000
23	A	32	VAL	0	-0.047	-0.016	13.893	0.821	0.821	0.000	0.000	0.000	0.000
24	A	33	SER	0	0.046	0.016	12.161	0.850	0.850	0.000	0.000	0.000	0.000
25	A	34	GLU	-1	-0.952	-0.975	12.605	17.524	17.524	0.000	0.000	0.000	0.000
26	A	35	LYS	1	0.820	0.916	15.145	-15.135	-15.135	0.000	0.000	0.000	0.000
27	A	36	TYR	0	-0.088	-0.077	13.619	-0.158	-0.158	0.000	0.000	0.000	0.000
28	A	37	GLY	0	0.031	0.033	9.829	0.744	0.744	0.000	0.000	0.000	0.000
29	A	38	ILE	0	-0.067	-0.024	8.459	3.116	3.116	0.000	0.000	0.000	0.000
30	A	39	LEU	0	0.041	0.027	5.196	-2.257	-2.156	-0.001	0.000	-0.100	0.000
31	A	40	GLN	0	-0.032	-0.044	9.334	-1.706	-1.706	0.000	0.000	0.000	0.000
32	A	41	ASN	0	-0.024	0.013	12.909	1.403	1.403	0.000	0.000	0.000	0.000
33	A	42	TRP	0	0.103	0.036	15.070	-1.268	-1.268	0.000	0.000	0.000	0.000
34	A	43	MET	0	-0.087	-0.053	16.724	-1.098	-1.098	0.000	0.000	0.000	0.000
35	A	44	ASP	-1	-0.739	-0.817	18.030	14.832	14.832	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.935	0.975	19.129	-14.292	-14.292	0.000	0.000	0.000	0.000
37	A	46	PHE	0	-0.004	-0.012	18.830	0.562	0.562	0.000	0.000	0.000	0.000
38	A	47	ARG	1	0.851	0.929	18.955	-13.260	-13.260	0.000	0.000	0.000	0.000
39	A	48	GLY	0	-0.008	-0.014	17.299	-0.852	-0.852	0.000	0.000	0.000	0.000
40	A	49	GLU	-1	-0.819	-0.911	12.674	21.220	21.220	0.000	0.000	0.000	0.000
41	A	50	GLU	-1	-0.867	-0.929	8.964	35.685	35.685	0.000	0.000	0.000	0.000
42	A	51	ILE	0	-0.061	-0.028	11.842	0.863	0.863	0.000	0.000	0.000	0.000
43	A	52	ALA	0	0.005	-0.002	14.416	-1.435	-1.435	0.000	0.000	0.000	0.000
44	A	53	ILE	0	0.010	0.039	18.007	0.131	0.131	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.031	-0.029	20.181	-0.663	-0.663	0.000	0.000	0.000	0.000
46	A	55	TYR	0	0.030	0.007	23.527	0.165	0.165	0.000	0.000	0.000	0.000
47	A	56	ASP	-1	-0.838	-0.881	26.268	9.843	9.843	0.000	0.000	0.000	0.000
48	A	57	PRO	0	-0.006	0.005	25.281	-0.274	-0.274	0.000	0.000	0.000	0.000
49	A	58	GLY	0	0.010	-0.003	28.505	-0.083	-0.083	0.000	0.000	0.000	0.000
50	A	59	MET	0	-0.074	-0.057	31.156	-0.342	-0.342	0.000	0.000	0.000	0.000
51	A	60	PHE	0	0.052	0.028	27.776	-0.307	-0.307	0.000	0.000	0.000	0.000
52	A	61	PRO	0	0.002	0.019	33.496	-0.135	-0.135	0.000	0.000	0.000	0.000
53	A	62	ALA	0	0.005	0.019	35.213	0.255	0.255	0.000	0.000	0.000	0.000
54	A	63	LEU	0	-0.036	-0.026	37.073	-0.258	-0.258	0.000	0.000	0.000	0.000
55	A	64	LEU	0	-0.005	-0.008	36.815	0.163	0.163	0.000	0.000	0.000	0.000
56	A	65	LYS	1	0.932	0.977	40.552	-7.673	-7.673	0.000	0.000	0.000	0.000
57	A	66	ASP	-1	-0.856	-0.925	42.665	7.230	7.230	0.000	0.000	0.000	0.000
58	A	67	PRO	0	-0.010	-0.020	44.387	-0.070	-0.070	0.000	0.000	0.000	0.000
59	A	68	ASN	0	-0.010	-0.009	46.697	-0.144	-0.144	0.000	0.000	0.000	0.000
60	A	69	GLY	0	0.010	0.017	48.136	-0.150	-0.150	0.000	0.000	0.000	0.000
61	A	70	ASN	0	-0.037	-0.016	48.122	0.011	0.011	0.000	0.000	0.000	0.000
62	A	71	VAL	0	-0.006	0.000	43.748	0.176	0.176	0.000	0.000	0.000	0.000
63	A	72	VAL	0	0.038	0.019	42.809	-0.109	-0.109	0.000	0.000	0.000	0.000
64	A	73	ALA	0	-0.005	-0.008	42.237	0.205	0.205	0.000	0.000	0.000	0.000
65	A	74	ARG	1	0.778	0.863	33.034	-9.493	-9.493	0.000	0.000	0.000	0.000
66	A	75	ASN	0	-0.015	-0.032	36.774	-0.171	-0.171	0.000	0.000	0.000	0.000
67	A	76	GLY	0	0.090	0.042	39.701	0.118	0.118	0.000	0.000	0.000	0.000
68	A	77	GLY	0	-0.014	0.005	40.393	-0.174	-0.174	0.000	0.000	0.000	0.000
69	A	78	VAL	0	-0.028	-0.021	38.587	0.243	0.243	0.000	0.000	0.000	0.000
70	A	79	PRO	0	0.037	0.015	35.417	-0.121	-0.121	0.000	0.000	0.000	0.000
71	A	80	GLN	0	0.025	-0.001	37.555	0.190	0.190	0.000	0.000	0.000	0.000
72	A	81	LEU	0	-0.056	-0.027	40.427	-0.161	-0.161	0.000	0.000	0.000	0.000
73	A	82	GLY	0	0.022	0.034	38.942	-0.086	-0.086	0.000	0.000	0.000	0.000
74	A	83	ASN	0	-0.037	-0.008	39.631	0.159	0.159	0.000	0.000	0.000	0.000
75	A	84	LEU	0	0.069	0.012	32.802	0.124	0.124	0.000	0.000	0.000	0.000
76	A	85	THR	0	0.024	0.024	35.089	0.244	0.244	0.000	0.000	0.000	0.000
77	A	86	LYS	1	0.982	0.971	36.207	-7.655	-7.655	0.000	0.000	0.000	0.000
78	A	87	HIS	0	-0.002	0.007	29.885	-0.185	-0.185	0.000	0.000	0.000	0.000
79	A	88	LEU	0	0.035	0.010	30.185	0.220	0.220	0.000	0.000	0.000	0.000
80	A	89	GLN	0	-0.058	-0.027	31.646	0.230	0.230	0.000	0.000	0.000	0.000
81	A	90	VAL	0	0.028	0.020	32.720	0.126	0.126	0.000	0.000	0.000	0.000
82	A	91	PHE	0	0.030	0.001	24.144	0.215	0.215	0.000	0.000	0.000	0.000
83	A	92	ARG	1	0.921	0.965	28.304	-9.270	-9.270	0.000	0.000	0.000	0.000
84	A	93	ASP	-1	-0.882	-0.934	28.934	9.862	9.862	0.000	0.000	0.000	0.000
85	A	94	HIS	0	-0.014	-0.013	27.994	0.424	0.424	0.000	0.000	0.000	0.000
86	A	95	LEU	0	-0.007	0.009	22.917	0.308	0.308	0.000	0.000	0.000	0.000
87	A	96	ILE	0	-0.024	-0.021	24.859	0.461	0.461	0.000	0.000	0.000	0.000
88	A	97	ASN	0	-0.021	-0.015	26.572	0.202	0.202	0.000	0.000	0.000	0.000
89	A	98	GLN	0	-0.032	-0.011	24.194	0.102	0.102	0.000	0.000	0.000	0.000
90	A	99	ILE	0	-0.027	-0.007	19.322	0.529	0.529	0.000	0.000	0.000	0.000
91	A	100	PRO	0	0.042	0.023	22.354	0.034	0.034	0.000	0.000	0.000	0.000
92	A	101	ASP	-1	-0.879	-0.938	19.393	15.923	15.923	0.000	0.000	0.000	0.000
93	A	102	LYS	1	0.929	0.944	20.360	-11.513	-11.513	0.000	0.000	0.000	0.000
94	A	103	SER	0	-0.051	-0.020	17.823	0.377	0.377	0.000	0.000	0.000	0.000
95	A	104	PHE	0	-0.014	-0.004	15.030	0.950	0.950	0.000	0.000	0.000	0.000
96	A	105	PRO	0	0.025	0.013	11.423	-0.547	-0.547	0.000	0.000	0.000	0.000
97	A	106	GLY	0	0.028	0.030	10.982	2.624	2.624	0.000	0.000	0.000	0.000
98	A	107	VAL	0	-0.044	-0.022	10.207	-0.477	-0.477	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.029	-0.002	12.646	-1.156	-1.156	0.000	0.000	0.000	0.000
100	A	109	VAL	0	-0.011	-0.004	16.119	-0.182	-0.182	0.000	0.000	0.000	0.000
101	A	110	ILE	0	-0.009	-0.018	18.308	-0.794	-0.794	0.000	0.000	0.000	0.000
102	A	111	ASH	0	-0.077	-0.095	21.953	0.200	0.200	0.000	0.000	0.000	0.000
103	A	112	PHE	0	0.025	-0.007	24.020	-0.499	-0.499	0.000	0.000	0.000	0.000
104	A	113	GLU	-1	-0.847	-0.887	26.250	12.008	12.008	0.000	0.000	0.000	0.000
105	A	114	SER	0	-0.041	-0.008	28.761	-0.171	-0.171	0.000	0.000	0.000	0.000
106	A	115	TRP	0	-0.051	-0.034	31.337	-0.271	-0.271	0.000	0.000	0.000	0.000
107	A	116	ARG	1	0.918	0.982	28.598	-10.286	-10.286	0.000	0.000	0.000	0.000
108	A	117	PRO	0	0.073	0.024	27.983	-0.440	-0.440	0.000	0.000	0.000	0.000
109	A	118	ILE	0	-0.007	0.018	30.067	-0.279	-0.279	0.000	0.000	0.000	0.000
110	A	119	PHE	0	0.002	-0.017	32.683	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	120	ARG	1	0.732	0.810	32.148	-9.148	-9.148	0.000	0.000	0.000	0.000
112	A	121	GLN	0	0.032	0.012	28.736	0.086	0.086	0.000	0.000	0.000	0.000
113	A	122	ASN	0	-0.032	0.008	33.340	0.236	0.236	0.000	0.000	0.000	0.000
114	A	123	TRP	0	0.033	-0.013	31.181	-0.350	-0.350	0.000	0.000	0.000	0.000
115	A	124	ALA	0	0.043	0.030	36.601	0.137	0.137	0.000	0.000	0.000	0.000
116	A	125	SER	0	-0.008	-0.003	35.957	-0.148	-0.148	0.000	0.000	0.000	0.000
117	A	126	LEU	0	0.032	0.027	32.407	-0.124	-0.124	0.000	0.000	0.000	0.000
118	A	127	GLN	0	0.002	0.001	37.128	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	128	PRO	0	-0.014	-0.022	40.081	-0.142	-0.142	0.000	0.000	0.000	0.000
120	A	129	TYR	0	0.093	0.062	36.176	-0.181	-0.181	0.000	0.000	0.000	0.000
121	A	130	LYS	1	0.912	1.000	38.762	-8.022	-8.022	0.000	0.000	0.000	0.000
122	A	131	LYS	1	0.914	0.953	41.568	-6.967	-6.967	0.000	0.000	0.000	0.000
123	A	132	LEU	0	0.090	0.050	42.822	-0.128	-0.128	0.000	0.000	0.000	0.000
124	A	133	SER	0	-0.043	-0.064	41.212	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	134	VAL	0	0.005	-0.010	43.770	-0.113	-0.113	0.000	0.000	0.000	0.000
126	A	135	GLU	-1	-0.964	-0.979	46.614	6.268	6.268	0.000	0.000	0.000	0.000
127	A	136	VAL	0	0.001	0.000	45.880	-0.148	-0.148	0.000	0.000	0.000	0.000
128	A	137	VAL	0	-0.012	0.005	46.684	-0.105	-0.105	0.000	0.000	0.000	0.000
129	A	138	ARG	1	0.951	0.970	49.489	-6.340	-6.340	0.000	0.000	0.000	0.000
130	A	139	ARG	1	0.946	0.975	50.062	-6.368	-6.368	0.000	0.000	0.000	0.000
131	A	140	GLU	-1	-0.842	-0.904	49.522	6.376	6.376	0.000	0.000	0.000	0.000
132	A	141	HIS	1	0.800	0.904	51.406	-6.135	-6.135	0.000	0.000	0.000	0.000
133	A	142	PRO	0	0.077	0.029	55.101	0.041	0.041	0.000	0.000	0.000	0.000
134	A	143	PHE	0	0.018	0.007	57.604	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	144	TRP	0	-0.087	-0.034	49.691	0.044	0.044	0.000	0.000	0.000	0.000
136	A	145	ASP	-1	-0.781	-0.886	53.437	5.899	5.899	0.000	0.000	0.000	0.000
137	A	146	ASP	-1	-0.901	-0.967	51.905	5.990	5.990	0.000	0.000	0.000	0.000
138	A	147	GLN	0	-0.008	-0.010	48.498	0.140	0.140	0.000	0.000	0.000	0.000
139	A	148	ARG	1	0.973	0.994	48.500	-5.764	-5.764	0.000	0.000	0.000	0.000
140	A	149	VAL	0	-0.002	-0.016	48.714	0.139	0.139	0.000	0.000	0.000	0.000
141	A	150	GLU	-1	-0.935	-0.977	44.575	7.214	7.214	0.000	0.000	0.000	0.000
142	A	151	GLN	0	-0.035	0.001	44.290	0.127	0.127	0.000	0.000	0.000	0.000
143	A	152	GLU	-1	-0.802	-0.865	43.628	7.137	7.137	0.000	0.000	0.000	0.000
144	A	153	ALA	0	-0.007	-0.004	43.775	0.162	0.162	0.000	0.000	0.000	0.000
145	A	154	LYS	1	0.945	0.991	37.879	-7.856	-7.856	0.000	0.000	0.000	0.000
146	A	155	ARG	1	0.871	0.908	39.099	-7.032	-7.032	0.000	0.000	0.000	0.000
147	A	156	ARG	1	0.743	0.853	39.327	-6.671	-6.671	0.000	0.000	0.000	0.000
148	A	157	PHE	0	0.019	0.006	34.356	0.119	0.119	0.000	0.000	0.000	0.000
149	A	158	GLU	-1	-0.848	-0.926	34.906	9.024	9.024	0.000	0.000	0.000	0.000
150	A	159	LYS	1	0.937	0.989	34.266	-7.717	-7.717	0.000	0.000	0.000	0.000
151	A	160	TYR	0	-0.008	-0.017	34.985	0.112	0.112	0.000	0.000	0.000	0.000
152	A	161	GLY	0	0.026	0.016	33.563	0.186	0.186	0.000	0.000	0.000	0.000
153	A	162	GLN	0	-0.012	0.000	29.708	0.068	0.068	0.000	0.000	0.000	0.000
154	A	163	LEU	0	-0.031	-0.002	30.185	0.283	0.283	0.000	0.000	0.000	0.000
155	A	164	PHE	0	0.001	-0.017	31.338	0.186	0.186	0.000	0.000	0.000	0.000
156	A	165	MET	0	-0.009	0.020	25.553	0.119	0.119	0.000	0.000	0.000	0.000
157	A	166	GLU	-1	-0.834	-0.928	26.349	11.630	11.630	0.000	0.000	0.000	0.000
158	A	167	GLU	-1	-0.927	-0.986	26.696	10.718	10.718	0.000	0.000	0.000	0.000
159	A	168	THR	0	-0.015	0.001	25.715	-0.036	-0.036	0.000	0.000	0.000	0.000
160	A	169	LEU	0	0.031	0.031	19.859	0.247	0.247	0.000	0.000	0.000	0.000
161	A	170	LYS	1	0.868	0.932	22.661	-10.636	-10.636	0.000	0.000	0.000	0.000
162	A	171	ALA	0	-0.013	-0.003	24.712	0.104	0.104	0.000	0.000	0.000	0.000
163	A	172	ALA	0	0.035	0.007	21.542	0.062	0.062	0.000	0.000	0.000	0.000
164	A	173	LYS	1	0.879	0.951	18.186	-15.846	-15.846	0.000	0.000	0.000	0.000
165	A	174	ARG	1	0.925	0.971	20.935	-11.358	-11.358	0.000	0.000	0.000	0.000
166	A	175	MET	0	-0.048	-0.023	23.669	-0.197	-0.197	0.000	0.000	0.000	0.000
167	A	176	ARG	1	0.790	0.902	18.770	-14.470	-14.470	0.000	0.000	0.000	0.000
168	A	177	PRO	0	0.028	0.011	18.336	0.731	0.731	0.000	0.000	0.000	0.000
169	A	178	ALA	0	0.004	0.009	14.302	0.292	0.292	0.000	0.000	0.000	0.000
170	A	179	ALA	0	-0.009	0.020	13.261	1.664	1.664	0.000	0.000	0.000	0.000
171	A	180	ASN	0	-0.003	-0.003	9.426	-1.412	-1.412	0.000	0.000	0.000	0.000
172	A	181	TRP	0	-0.035	-0.021	13.178	-0.402	-0.402	0.000	0.000	0.000	0.000
173	A	182	GLY	0	0.056	0.026	16.492	0.248	0.248	0.000	0.000	0.000	0.000
174	A	183	TYR	0	-0.066	-0.044	17.690	-0.644	-0.644	0.000	0.000	0.000	0.000
175	A	184	TYR	0	0.002	-0.008	19.501	0.176	0.176	0.000	0.000	0.000	0.000
176	A	185	ALA	0	-0.051	-0.024	19.774	-0.779	-0.779	0.000	0.000	0.000	0.000
177	A	186	TYR	0	-0.074	0.008	20.661	-0.869	-0.869	0.000	0.000	0.000	0.000
178	A	187	PRO	0	0.073	0.018	18.324	0.677	0.677	0.000	0.000	0.000	0.000
179	A	188	TYR	0	0.041	0.003	21.323	0.029	0.029	0.000	0.000	0.000	0.000
180	A	189	CYS	0	-0.009	0.002	22.672	-0.089	-0.089	0.000	0.000	0.000	0.000
181	A	190	TYR	0	-0.036	-0.048	24.775	-0.372	-0.372	0.000	0.000	0.000	0.000
182	A	191	ASN	0	0.046	0.050	23.200	-0.297	-0.297	0.000	0.000	0.000	0.000
183	A	192	LEU	0	-0.022	-0.002	26.600	0.177	0.177	0.000	0.000	0.000	0.000
184	A	193	THR	0	-0.057	-0.016	29.256	0.022	0.022	0.000	0.000	0.000	0.000
185	A	194	PRO	0	0.005	-0.012	31.594	-0.099	-0.099	0.000	0.000	0.000	0.000
186	A	195	ASN	0	-0.001	-0.007	33.139	-0.322	-0.322	0.000	0.000	0.000	0.000
187	A	196	GLN	0	-0.033	-0.010	29.176	-0.393	-0.393	0.000	0.000	0.000	0.000
188	A	197	PRO	0	0.023	0.017	30.969	0.301	0.301	0.000	0.000	0.000	0.000
189	A	198	SER	0	0.042	0.036	29.968	0.141	0.141	0.000	0.000	0.000	0.000
190	A	199	ALA	0	0.059	0.014	25.259	0.153	0.153	0.000	0.000	0.000	0.000
191	A	200	GLN	0	-0.008	-0.011	24.822	0.410	0.410	0.000	0.000	0.000	0.000
192	A	202	GLU	-1	-0.732	-0.836	26.042	9.064	9.064	0.000	0.000	0.000	0.000
193	A	203	ALA	0	0.054	0.011	28.458	0.233	0.233	0.000	0.000	0.000	0.000
194	A	204	THR	0	-0.011	-0.008	29.694	0.094	0.094	0.000	0.000	0.000	0.000
195	A	205	THR	0	-0.013	-0.010	26.173	0.051	0.051	0.000	0.000	0.000	0.000
196	A	206	MET	0	-0.021	0.005	23.752	0.155	0.155	0.000	0.000	0.000	0.000
197	A	207	GLN	0	0.019	0.013	26.128	0.115	0.115	0.000	0.000	0.000	0.000
198	A	208	GLU	-1	-0.862	-0.934	28.759	9.376	9.376	0.000	0.000	0.000	0.000
199	A	209	ASN	0	-0.062	-0.040	23.298	-0.054	-0.054	0.000	0.000	0.000	0.000
200	A	210	ASP	-1	-0.796	-0.872	24.383	11.833	11.833	0.000	0.000	0.000	0.000
201	A	211	LYS	1	0.885	0.949	25.744	-9.327	-9.327	0.000	0.000	0.000	0.000
202	A	212	MET	0	-0.070	-0.035	24.949	-0.301	-0.301	0.000	0.000	0.000	0.000
203	A	213	SER	0	0.087	0.042	23.519	0.624	0.624	0.000	0.000	0.000	0.000
204	A	214	TRP	0	0.006	0.005	23.617	0.480	0.480	0.000	0.000	0.000	0.000
205	A	215	LEU	0	-0.023	-0.003	21.878	0.164	0.164	0.000	0.000	0.000	0.000
206	A	216	PHE	0	0.032	-0.001	19.273	0.446	0.446	0.000	0.000	0.000	0.000
207	A	217	GLU	-1	-0.688	-0.822	18.642	15.589	15.589	0.000	0.000	0.000	0.000
208	A	218	SER	0	-0.102	-0.043	19.633	0.478	0.478	0.000	0.000	0.000	0.000
209	A	219	GLU	-1	-0.832	-0.928	17.174	16.339	16.339	0.000	0.000	0.000	0.000
210	A	220	ASP	-1	-0.842	-0.893	12.893	20.298	20.298	0.000	0.000	0.000	0.000
211	A	221	VAL	0	-0.068	-0.045	11.016	1.671	1.671	0.000	0.000	0.000	0.000
212	A	222	LEU	0	0.011	0.005	13.107	-1.566	-1.566	0.000	0.000	0.000	0.000
213	A	223	LEU	0	-0.045	-0.016	13.854	1.201	1.201	0.000	0.000	0.000	0.000
214	A	224	PRO	0	0.033	0.036	15.410	-1.024	-1.024	0.000	0.000	0.000	0.000
215	A	225	SER	0	0.020	0.010	17.710	0.797	0.797	0.000	0.000	0.000	0.000
216	A	226	VAL	0	-0.058	-0.043	17.476	-0.762	-0.762	0.000	0.000	0.000	0.000
217	A	227	TYR	0	0.015	0.001	20.105	0.168	0.168	0.000	0.000	0.000	0.000
218	A	228	LEU	0	0.042	0.027	21.824	-0.472	-0.472	0.000	0.000	0.000	0.000
219	A	229	ARG	1	0.882	0.928	24.892	-10.449	-10.449	0.000	0.000	0.000	0.000
220	A	230	TRP	0	0.002	-0.020	28.661	0.014	0.014	0.000	0.000	0.000	0.000
221	A	231	ASN	0	-0.049	-0.020	30.748	-0.105	-0.105	0.000	0.000	0.000	0.000
222	A	232	LEU	0	-0.023	-0.001	27.618	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	233	THR	0	0.021	0.018	30.369	0.102	0.102	0.000	0.000	0.000	0.000
224	A	234	SER	0	0.066	0.006	27.475	0.162	0.162	0.000	0.000	0.000	0.000
225	A	235	GLY	0	0.002	0.003	25.863	0.417	0.417	0.000	0.000	0.000	0.000
226	A	236	GLU	-1	-0.841	-0.930	25.400	9.862	9.862	0.000	0.000	0.000	0.000
227	A	237	ARG	1	0.831	0.912	24.454	-10.394	-10.394	0.000	0.000	0.000	0.000
228	A	238	VAL	0	0.043	0.019	20.034	0.564	0.564	0.000	0.000	0.000	0.000
229	A	239	GLY	0	-0.016	-0.013	20.995	0.469	0.469	0.000	0.000	0.000	0.000
230	A	240	LEU	0	-0.047	-0.012	22.583	0.183	0.183	0.000	0.000	0.000	0.000
231	A	241	VAL	0	0.030	0.003	17.158	0.187	0.187	0.000	0.000	0.000	0.000
232	A	242	GLY	0	0.014	0.004	17.836	0.523	0.523	0.000	0.000	0.000	0.000
233	A	243	GLY	0	-0.019	-0.008	18.452	0.287	0.287	0.000	0.000	0.000	0.000
234	A	244	ARG	1	0.851	0.906	19.651	-12.465	-12.465	0.000	0.000	0.000	0.000
235	A	245	VAL	0	0.043	0.026	13.197	0.330	0.330	0.000	0.000	0.000	0.000
236	A	246	LYS	1	0.946	0.978	15.395	-12.409	-12.409	0.000	0.000	0.000	0.000
237	A	247	GLU	-1	-0.740	-0.872	17.042	12.685	12.685	0.000	0.000	0.000	0.000
238	A	248	ALA	0	0.024	0.011	15.213	-0.062	-0.062	0.000	0.000	0.000	0.000
239	A	249	LEU	0	-0.004	-0.008	10.396	0.183	0.183	0.000	0.000	0.000	0.000
240	A	250	ARG	1	0.686	0.817	14.199	-12.443	-12.443	0.000	0.000	0.000	0.000
241	A	251	ILE	0	0.016	0.019	17.511	-0.224	-0.224	0.000	0.000	0.000	0.000
242	A	252	ALA	0	0.055	0.019	12.910	-0.072	-0.072	0.000	0.000	0.000	0.000
243	A	253	ARG	1	0.868	0.939	9.916	-19.095	-19.095	0.000	0.000	0.000	0.000
244	A	254	GLN	0	-0.026	-0.011	15.127	-0.372	-0.372	0.000	0.000	0.000	0.000
245	A	255	MET	0	-0.117	-0.034	16.412	-0.637	-0.637	0.000	0.000	0.000	0.000
246	A	256	THR	0	0.003	-0.017	17.567	0.260	0.260	0.000	0.000	0.000	0.000
247	A	257	THR	0	-0.099	-0.066	19.225	0.288	0.288	0.000	0.000	0.000	0.000
248	A	258	SER	0	-0.029	-0.022	14.084	-0.041	-0.041	0.000	0.000	0.000	0.000
249	A	259	ARG	1	0.959	0.988	4.755	-35.432	-35.374	-0.001	-0.001	-0.056	0.000
250	A	260	LYS	1	0.860	0.942	12.050	-17.936	-17.936	0.000	0.000	0.000	0.000
251	A	261	LYS	1	0.956	0.981	5.126	-47.046	-47.046	0.000	0.000	0.000	0.000
252	A	262	VAL	0	-0.027	-0.015	9.429	-2.354	-2.354	0.000	0.000	0.000	0.000
253	A	263	LEU	0	-0.006	0.002	7.488	1.639	1.639	0.000	0.000	0.000	0.000
254	A	264	PRO	0	-0.009	-0.013	11.227	-1.487	-1.487	0.000	0.000	0.000	0.000
255	A	265	TYR	0	0.028	0.004	14.331	0.860	0.860	0.000	0.000	0.000	0.000
256	A	266	TYR	0	-0.021	-0.044	15.798	-0.916	-0.916	0.000	0.000	0.000	0.000
257	A	267	TRP	0	-0.014	-0.004	17.641	-0.042	-0.042	0.000	0.000	0.000	0.000
258	A	268	TYR	0	0.029	0.009	20.246	-0.154	-0.154	0.000	0.000	0.000	0.000
259	A	269	LYS	1	0.841	0.929	21.769	-11.562	-11.562	0.000	0.000	0.000	0.000
260	A	270	TYR	0	-0.093	-0.071	25.131	0.207	0.207	0.000	0.000	0.000	0.000
261	A	271	GLN	0	0.029	-0.001	26.743	-0.337	-0.337	0.000	0.000	0.000	0.000
262	A	272	ASP	-1	-0.837	-0.898	28.531	9.688	9.688	0.000	0.000	0.000	0.000
263	A	273	ARG	1	0.905	0.942	30.895	-9.663	-9.663	0.000	0.000	0.000	0.000
264	A	274	ARG	1	0.933	0.931	29.295	-10.329	-10.329	0.000	0.000	0.000	0.000
265	A	275	ASP	-1	-0.923	-0.944	29.935	9.395	9.395	0.000	0.000	0.000	0.000
266	A	276	THR	0	-0.106	-0.053	29.410	-0.196	-0.196	0.000	0.000	0.000	0.000
267	A	277	ASP	-1	-0.767	-0.870	25.148	11.625	11.625	0.000	0.000	0.000	0.000
268	A	278	LEU	0	-0.004	-0.015	20.948	-0.375	-0.375	0.000	0.000	0.000	0.000
269	A	279	SER	0	0.010	0.030	24.626	0.117	0.117	0.000	0.000	0.000	0.000
270	A	280	ARG	1	1.036	1.006	21.948	-12.391	-12.391	0.000	0.000	0.000	0.000
271	A	281	ALA	0	0.004	0.002	22.295	0.479	0.479	0.000	0.000	0.000	0.000
272	A	282	ASP	-1	-0.790	-0.855	22.751	11.898	11.898	0.000	0.000	0.000	0.000
273	A	283	LEU	0	-0.004	0.017	18.152	0.535	0.535	0.000	0.000	0.000	0.000
274	A	284	GLU	-1	-0.884	-0.958	17.983	14.700	14.700	0.000	0.000	0.000	0.000
275	A	285	ALA	0	-0.025	-0.001	17.726	0.595	0.595	0.000	0.000	0.000	0.000
276	A	286	THR	0	-0.052	-0.031	18.445	0.584	0.584	0.000	0.000	0.000	0.000
277	A	287	LEU	0	0.014	0.001	13.748	0.530	0.530	0.000	0.000	0.000	0.000
278	A	288	ARG	1	1.000	0.994	13.405	-14.491	-14.491	0.000	0.000	0.000	0.000
279	A	289	LYS	1	0.919	0.979	14.008	-14.549	-14.549	0.000	0.000	0.000	0.000
280	A	290	ILE	0	-0.020	-0.021	10.867	0.036	0.036	0.000	0.000	0.000	0.000
281	A	291	THR	0	0.032	0.010	9.321	1.290	1.290	0.000	0.000	0.000	0.000
282	A	292	ASP	-1	-0.915	-0.948	9.547	18.414	18.414	0.000	0.000	0.000	0.000
283	A	293	LEU	0	-0.165	-0.080	11.960	-0.625	-0.625	0.000	0.000	0.000	0.000
284	A	294	GLY	0	-0.011	-0.005	7.891	-0.545	-0.545	0.000	0.000	0.000	0.000
285	A	295	ALA	0	-0.054	-0.013	7.647	0.654	0.654	0.000	0.000	0.000	0.000
286	A	296	ASP	-1	-0.818	-0.913	5.220	32.780	32.780	0.000	0.000	0.000	0.000
287	A	297	GLY	0	0.054	0.025	5.351	5.520	5.520	0.000	0.000	0.000	0.000
288	A	298	PHE	0	-0.060	-0.044	7.783	-3.158	-3.158	0.000	0.000	0.000	0.000
289	A	299	ILE	0	0.018	0.015	10.683	1.466	1.466	0.000	0.000	0.000	0.000
290	A	300	ILE	0	0.007	0.011	13.300	-1.639	-1.639	0.000	0.000	0.000	0.000
291	A	301	TRP	0	0.005	-0.002	15.721	-0.189	-0.189	0.000	0.000	0.000	0.000
292	A	302	GLY	0	0.007	-0.022	19.120	-0.327	-0.327	0.000	0.000	0.000	0.000
293	A	303	SER	0	-0.018	0.012	22.555	-0.112	-0.112	0.000	0.000	0.000	0.000
294	A	304	SER	0	0.062	0.003	26.097	0.022	0.022	0.000	0.000	0.000	0.000
295	A	305	ASP	-1	-0.943	-0.970	28.314	9.855	9.855	0.000	0.000	0.000	0.000
296	A	306	ASP	-1	-0.861	-0.915	27.260	10.605	10.605	0.000	0.000	0.000	0.000
297	A	307	ILE	0	-0.016	-0.020	24.749	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	308	ASN	0	0.024	0.015	28.869	0.070	0.070	0.000	0.000	0.000	0.000
299	A	309	THR	0	0.009	0.001	31.762	-0.297	-0.297	0.000	0.000	0.000	0.000
300	A	310	LYS	1	1.009	1.001	31.994	-8.812	-8.812	0.000	0.000	0.000	0.000
301	A	311	ALA	0	0.007	-0.002	32.363	0.196	0.196	0.000	0.000	0.000	0.000
302	A	312	LYS	1	0.914	0.970	30.377	-9.423	-9.423	0.000	0.000	0.000	0.000
303	A	314	LEU	0	-0.012	-0.011	27.520	0.387	0.387	0.000	0.000	0.000	0.000
304	A	315	GLN	0	0.028	0.029	28.332	0.283	0.283	0.000	0.000	0.000	0.000
305	A	316	PHE	0	0.037	0.023	20.503	0.317	0.317	0.000	0.000	0.000	0.000
306	A	317	ARG	1	0.904	0.950	23.885	-12.617	-12.617	0.000	0.000	0.000	0.000
307	A	318	GLU	-1	-0.932	-0.950	24.197	10.716	10.716	0.000	0.000	0.000	0.000
308	A	319	TYR	0	0.001	-0.012	21.952	0.522	0.522	0.000	0.000	0.000	0.000
309	A	320	LEU	0	-0.039	-0.016	17.717	0.434	0.434	0.000	0.000	0.000	0.000
310	A	321	ASN	0	-0.037	-0.051	20.182	1.195	1.195	0.000	0.000	0.000	0.000
311	A	322	ASN	0	-0.005	0.009	22.030	0.260	0.260	0.000	0.000	0.000	0.000
312	A	323	GLU	-1	-0.933	-0.970	21.826	12.348	12.348	0.000	0.000	0.000	0.000
313	A	324	LEU	0	-0.021	-0.003	17.029	0.587	0.587	0.000	0.000	0.000	0.000
314	A	325	GLY	0	0.036	0.019	16.079	0.946	0.946	0.000	0.000	0.000	0.000
315	A	326	PRO	0	-0.011	-0.009	15.413	1.273	1.273	0.000	0.000	0.000	0.000
316	A	327	ALA	0	0.015	0.013	16.274	0.600	0.600	0.000	0.000	0.000	0.000
317	A	328	VAL	0	0.004	-0.001	11.217	0.715	0.715	0.000	0.000	0.000	0.000
318	A	329	LYS	1	0.964	0.978	11.618	-18.703	-18.703	0.000	0.000	0.000	0.000
319	A	330	ARG	1	0.875	0.928	12.281	-14.915	-14.915	0.000	0.000	0.000	0.000
320	A	331	ILE	0	-0.054	-0.002	12.903	-0.312	-0.312	0.000	0.000	0.000	0.000
321	A	332	ALA	0	-0.008	-0.009	9.122	0.357	0.357	0.000	0.000	0.000	0.000
322	A	333	LEU	0	-0.039	0.015	6.027	2.928	2.928	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLU)