FMO DATABASE

FMODB ID: MVG6Z

Calculation Name: 1DUE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DUE

Chain ID: A

ChEMBL ID:

UniProt ID: P09331

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	242
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3110602.143789
FMO2-HF: Nuclear repulsion	3017725.829229
FMO2-HF: Total energy	-92876.31456
FMO2-MP2: Total energy	-93154.160195

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:1: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.
-24.776	-23.031	-0.026	-0.684	-1.036	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.959 / q_NPA : -0.987

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	SER	0	0.062	0.032	3.797	4.643	6.257	-0.025	-0.678	-0.912	0.004
4	A	4	ALA	0	0.063	0.013	6.126	-0.491	-0.491	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.937	-0.974	8.237	20.392	20.392	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.900	-0.949	8.005	23.365	23.365	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.000	0.001	5.937	-2.600	-2.600	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.986	1.005	9.973	-22.567	-22.567	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.938	0.956	12.909	-23.966	-23.966	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.065	0.040	11.960	-1.516	-1.516	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.875	-0.965	13.144	22.409	22.409	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.933	-0.951	15.544	15.724	15.724	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.817	0.893	17.028	-16.746	-16.746	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.020	0.012	16.683	-0.896	-0.896	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.072	0.032	18.748	-0.789	-0.789	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.892	0.963	21.010	-13.485	-13.485	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.078	-0.039	21.478	-0.477	-0.477	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.037	-0.040	21.020	-0.637	-0.637	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.029	0.037	23.829	0.054	0.054	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.054	-0.014	24.567	-0.369	-0.369	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.027	0.000	28.115	-0.149	-0.149	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.057	0.019	30.226	-0.087	-0.087	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.004	-0.013	31.069	-0.127	-0.127	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.088	-0.029	32.796	-0.235	-0.235	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.030	0.022	27.494	0.224	0.224	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.020	-0.005	29.712	-0.341	-0.341	0.000	0.000	0.000	0.000
27	A	27	LYS	1	1.008	0.984	32.232	-8.346	-8.346	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.864	-0.941	31.787	9.077	9.077	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.060	-0.011	26.515	0.208	0.208	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.006	0.000	29.588	0.210	0.210	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.017	0.024	31.641	-0.150	-0.150	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.912	0.973	35.358	-7.594	-7.594	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.003	0.005	37.449	-0.078	-0.078	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.838	-0.914	39.856	7.089	7.089	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.922	-0.992	43.549	6.504	6.504	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.896	0.952	46.444	-6.438	-6.438	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.854	-0.946	41.713	7.362	7.362	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.883	0.938	41.921	-7.108	-7.108	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.025	-0.003	43.631	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.878	0.959	44.009	-7.183	-7.183	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.020	0.020	38.042	0.135	0.135	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.006	-0.016	36.899	-0.062	-0.062	0.000	0.000	0.000	0.000
43	A	43	TYR	0	0.076	0.035	36.864	0.094	0.094	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.004	0.006	39.813	0.196	0.196	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.061	-0.041	38.410	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.017	-0.012	34.946	0.156	0.156	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.037	-0.002	37.865	-0.258	-0.258	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.037	-0.024	37.434	0.057	0.057	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.007	0.003	36.030	-0.246	-0.246	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.016	-0.015	37.499	0.188	0.188	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.029	0.015	36.748	-0.178	-0.178	0.000	0.000	0.000	0.000
52	A	52	LYS	1	1.019	1.005	39.702	-7.351	-7.351	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.028	-0.028	41.160	0.027	0.027	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.113	-0.046	36.598	0.219	0.219	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.041	0.013	32.758	0.226	0.226	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.001	0.024	35.145	-0.327	-0.327	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.014	0.016	32.250	0.216	0.216	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.005	0.016	32.465	-0.400	-0.400	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.012	0.006	33.661	0.168	0.168	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.009	0.013	33.426	-0.121	-0.121	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.008	0.019	36.286	0.019	0.019	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.009	-0.008	35.406	0.016	0.016	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.019	0.024	38.841	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.949	0.974	42.097	-6.307	-6.307	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.005	-0.009	44.621	-0.126	-0.126	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.025	0.057	38.549	-0.049	-0.049	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.017	0.025	36.917	0.032	0.032	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.035	-0.007	31.341	0.045	0.045	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.033	-0.001	32.250	0.104	0.104	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.007	-0.014	27.200	0.108	0.108	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.890	0.959	26.726	-11.203	-11.203	0.000	0.000	0.000	0.000
72	A	72	HIS	0	-0.102	-0.091	26.414	-0.415	-0.415	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.039	0.032	29.004	-0.189	-0.189	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.038	0.006	31.899	-0.288	-0.288	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.852	0.923	29.942	-10.039	-10.039	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.008	0.022	30.819	-0.155	-0.155	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.030	-0.009	35.266	-0.212	-0.212	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.049	-0.032	37.095	-0.107	-0.107	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	-0.005	38.253	-0.151	-0.151	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.822	-0.907	39.942	6.888	6.888	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.014	-0.008	42.495	0.107	0.107	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.027	-0.005	43.722	0.020	0.020	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.867	0.947	40.540	-7.764	-7.764	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.045	-0.032	39.317	0.182	0.182	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.013	0.024	41.785	-0.163	-0.163	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.002	0.001	38.441	0.224	0.224	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.912	0.957	41.934	-7.589	-7.589	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.006	0.000	42.186	0.201	0.201	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.035	-0.008	41.972	-0.171	-0.171	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.067	0.005	41.769	-0.130	-0.130	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.049	0.007	42.713	0.427	0.427	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.015	0.003	43.566	-0.129	-0.129	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.859	-0.923	43.916	6.800	6.800	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.864	-0.959	42.807	7.593	7.593	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.039	-0.020	45.514	0.083	0.083	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.020	0.001	47.541	-0.119	-0.119	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.018	0.004	48.710	-0.135	-0.135	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.026	-0.005	46.522	0.234	0.234	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.913	-0.943	47.868	6.376	6.376	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.005	-0.026	46.736	0.179	0.179	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.003	0.014	47.298	-0.131	-0.131	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.018	0.005	46.234	-0.078	-0.078	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.019	-0.010	49.802	-0.039	-0.039	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.919	-0.972	46.369	6.947	6.947	0.000	0.000	0.000	0.000
105	A	105	TYR	0	0.000	0.003	45.585	-0.143	-0.143	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.895	-0.940	45.697	6.416	6.416	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.010	-0.007	41.806	0.020	0.020	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.840	0.918	44.918	-6.723	-6.723	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.854	-0.920	41.860	7.144	7.144	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.004	0.011	37.320	0.121	0.121	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.026	0.000	36.812	0.012	0.012	0.000	0.000	0.000	0.000
112	A	112	GLN	0	0.056	-0.006	32.622	0.430	0.430	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.816	-0.924	30.203	10.131	10.131	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.017	0.000	31.885	0.044	0.044	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.019	0.013	28.811	-0.078	-0.078	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.051	0.028	27.785	0.269	0.269	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.006	-0.005	26.878	0.159	0.159	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.039	-0.015	23.179	0.236	0.236	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.002	0.007	22.592	0.542	0.542	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.737	-0.827	24.178	11.309	11.309	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.028	-0.016	25.921	-0.083	-0.083	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.000	-0.004	29.201	-0.053	-0.053	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.028	-0.013	32.780	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.002	0.007	36.212	-0.057	-0.057	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.857	0.913	39.113	-7.343	-7.343	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.037	0.004	42.177	-0.046	-0.046	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.925	0.959	45.193	-6.366	-6.366	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.005	0.004	48.842	0.086	0.086	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.715	-0.849	51.090	5.845	5.845	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.035	-0.001	53.042	-0.119	-0.119	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.110	-0.051	56.298	-0.082	-0.082	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.021	-0.008	55.207	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.010	-0.007	52.805	0.034	0.034	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.025	-0.019	48.682	0.065	0.065	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.015	0.006	43.996	-0.034	-0.034	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.038	-0.023	46.134	0.012	0.012	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.909	-0.947	46.933	6.097	6.097	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.775	0.893	49.376	-6.218	-6.218	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.034	-0.008	44.084	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.018	-0.007	45.147	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.027	-0.018	41.406	0.132	0.132	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.020	0.013	36.871	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.901	0.960	38.161	-7.818	-7.818	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.033	-0.021	33.578	0.242	0.242	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.049	0.040	32.893	-0.161	-0.161	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.046	-0.055	29.061	0.044	0.044	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.005	-0.004	24.529	0.198	0.198	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.058	-0.037	24.683	0.599	0.599	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.886	-0.936	25.037	10.290	10.290	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.039	-0.009	23.428	0.015	0.015	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.867	0.932	21.122	-11.172	-11.172	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.924	-0.971	16.009	16.985	16.985	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.038	0.016	19.281	-0.434	-0.434	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.872	-0.934	21.486	11.241	11.241	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.855	0.945	23.891	-11.136	-11.136	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.038	-0.020	25.314	-0.391	-0.391	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.771	-0.854	28.193	9.826	9.826	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.036	-0.006	26.296	-0.040	-0.040	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.012	0.001	29.822	-0.146	-0.146	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.015	-0.012	32.649	0.057	0.057	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.065	-0.034	33.601	-0.157	-0.157	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.007	0.016	31.470	0.154	0.154	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.047	-0.001	32.701	-0.140	-0.140	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.854	-0.957	30.936	10.166	10.166	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.081	-0.015	32.146	0.167	0.167	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.870	0.919	33.858	-8.372	-8.372	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.023	0.016	37.139	0.086	0.086	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.029	-0.019	39.029	0.007	0.007	0.000	0.000	0.000	0.000
169	A	169	GLN	0	0.015	0.011	38.674	-0.074	-0.074	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.002	0.030	37.242	0.251	0.251	0.000	0.000	0.000	0.000
171	A	171	HIS	0	-0.048	-0.041	33.878	-0.179	-0.179	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.758	0.847	31.928	-9.394	-9.394	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.003	-0.026	27.903	-0.104	-0.104	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.905	-0.944	27.343	11.023	11.023	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.079	-0.047	23.654	0.448	0.448	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.853	-0.917	20.741	13.979	13.979	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.035	-0.016	20.241	0.828	0.828	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.033	0.034	14.496	0.689	0.689	0.000	0.000	0.000	0.000
179	A	179	THR	0	0.025	-0.032	10.865	0.027	0.027	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.050	0.033	14.022	0.451	0.451	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.033	0.000	11.391	-0.340	-0.340	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.928	0.960	8.270	-28.159	-28.159	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.018	0.017	13.545	-0.118	-0.118	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.008	-0.001	17.134	0.331	0.331	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.862	0.940	12.355	-21.064	-21.064	0.000	0.000	0.000	0.000
186	A	186	TYR	0	0.030	-0.032	17.601	-0.291	-0.291	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.000	-0.066	14.210	0.297	0.297	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.090	0.028	20.111	-0.626	-0.626	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.002	0.020	22.888	0.538	0.538	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.010	-0.007	23.590	-0.355	-0.355	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.020	0.005	25.586	0.422	0.422	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.031	0.002	26.631	0.039	0.039	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.051	0.038	28.069	-0.055	-0.055	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.023	-0.006	27.968	-0.096	-0.096	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.004	0.050	27.830	0.040	0.040	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.038	0.002	28.515	-0.417	-0.417	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.042	-0.067	29.231	-0.389	-0.389	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.020	0.019	29.565	0.290	0.290	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.014	0.002	25.142	0.041	0.041	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.010	-0.005	29.441	-0.128	-0.128	0.000	0.000	0.000	0.000
201	A	201	ASN	0	0.056	0.031	30.419	0.039	0.039	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.042	0.012	31.671	-0.223	-0.223	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.024	-0.002	34.275	-0.386	-0.386	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.029	0.005	35.449	-0.250	-0.250	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.939	-0.961	33.812	8.438	8.438	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.006	0.013	31.651	0.271	0.271	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.012	-0.009	27.478	-0.057	-0.057	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.009	-0.015	26.543	0.414	0.414	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.019	0.015	26.653	-0.364	-0.364	0.000	0.000	0.000	0.000
210	A	210	HIS	0	0.062	0.054	22.972	0.528	0.528	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.069	-0.048	22.653	-0.185	-0.185	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.013	-0.022	21.852	-0.063	-0.063	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.891	0.971	18.687	-13.683	-13.683	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.031	-0.003	14.505	-0.136	-0.136	0.000	0.000	0.000	0.000
215	A	215	SER	0	0.005	0.000	11.244	0.081	0.081	0.000	0.000	0.000	0.000
216	A	216	HIS	0	0.039	-0.005	10.519	-0.139	-0.139	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.003	0.023	6.737	0.461	0.461	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.733	-0.838	5.168	45.181	45.312	-0.001	-0.006	-0.124	0.000
219	A	219	ARG	1	0.871	0.903	6.651	-34.487	-34.487	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.936	-0.967	9.224	27.879	27.879	0.000	0.000	0.000	0.000
221	A	221	HIS	1	0.801	0.896	9.476	-32.370	-32.370	0.000	0.000	0.000	0.000
222	A	222	GLN	0	0.000	-0.008	12.193	-0.267	-0.267	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.010	0.004	14.200	0.301	0.301	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.045	-0.017	16.159	-0.524	-0.524	0.000	0.000	0.000	0.000
225	A	225	TYR	0	0.009	-0.005	17.495	0.699	0.699	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.075	0.032	19.523	-0.672	-0.672	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.055	-0.026	21.458	0.485	0.485	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.042	0.019	23.255	-0.407	-0.407	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.001	-0.005	24.880	-0.100	-0.100	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.056	0.035	26.097	-0.094	-0.094	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.027	-0.017	26.710	-0.073	-0.073	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.044	-0.025	27.096	-0.421	-0.421	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.049	0.028	27.120	-0.278	-0.278	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.958	0.981	29.879	-9.110	-9.110	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.936	0.988	32.415	-8.801	-8.801	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.006	-0.002	31.748	-0.280	-0.280	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.012	0.009	32.371	-0.219	-0.219	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.042	-0.040	35.831	-0.207	-0.207	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.965	-0.965	37.676	7.818	7.818	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.923	0.960	37.023	-8.084	-8.084	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.011	-0.010	39.065	-0.125	-0.125	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.973	-1.016	40.602	6.514	6.514	0.000	0.000	0.000	0.000

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