FMO DATABASE

FMODB ID: 2J67R

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	242
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3119222.987948
FMO2-HF: Nuclear repulsion	3026344.665083
FMO2-HF: Total energy	-92878.322865
FMO2-MP2: Total energy	-93156.177262

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.
-27.601	-25.984	-0.018	-0.807	-0.791	0.003

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 : -0.960 / q_NPA : -0.980

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	0.012	-0.004	3.869	2.692	4.309	-0.018	-0.807	-0.791	0.003
4	A	4	ALA	0	0.089	0.026	6.708	-0.856	-0.856	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.876	-0.935	8.514	19.249	19.249	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.847	-0.902	8.470	22.333	22.333	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.020	0.010	5.964	-1.928	-1.928	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.802	0.900	10.118	-21.027	-21.027	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.850	0.902	12.759	-23.395	-23.395	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.029	0.020	12.236	-1.209	-1.209	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.816	-0.893	13.714	20.969	20.969	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.833	-0.911	15.854	15.968	15.968	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.807	0.890	17.183	-16.045	-16.045	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.011	-0.003	17.044	-0.739	-0.739	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.038	0.014	19.098	-0.821	-0.821	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.853	0.946	21.472	-13.021	-13.021	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.027	-0.022	22.044	-0.487	-0.487	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.037	-0.035	21.317	-0.486	-0.486	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.005	0.019	24.103	0.032	0.032	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.048	-0.017	24.779	-0.366	-0.366	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.022	0.011	28.469	0.050	0.050	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.076	0.033	30.535	-0.084	-0.084	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.016	-0.017	31.518	-0.151	-0.151	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.079	-0.042	33.184	-0.188	-0.188	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.006	0.027	27.670	0.136	0.136	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.029	-0.005	30.058	-0.289	-0.289	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.927	0.934	32.391	-8.308	-8.308	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.775	-0.879	32.651	8.885	8.885	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.026	-0.011	27.009	0.224	0.224	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.022	-0.010	29.658	0.257	0.257	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.021	0.027	31.960	-0.160	-0.160	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.864	0.941	35.676	-7.533	-7.533	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.016	0.000	37.662	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.751	-0.882	40.130	6.834	6.834	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.881	-0.947	43.878	6.433	6.433	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.854	0.907	46.846	-6.330	-6.330	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.852	-0.936	41.750	7.352	7.352	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.814	0.909	42.654	-6.962	-6.962	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.012	-0.006	43.640	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.820	0.924	44.237	-7.092	-7.092	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.000	0.023	38.142	0.134	0.134	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.002	-0.011	36.912	-0.052	-0.052	0.000	0.000	0.000	0.000
43	A	43	TYR	0	0.006	-0.011	36.187	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.019	0.000	39.670	0.189	0.189	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.065	-0.034	38.649	0.014	0.014	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.012	-0.003	35.165	0.149	0.149	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.056	0.007	38.022	-0.249	-0.249	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.054	-0.029	37.541	0.039	0.039	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.001	0.003	35.901	-0.233	-0.233	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.004	-0.008	37.296	0.162	0.162	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.033	0.009	36.682	-0.152	-0.152	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.993	0.994	39.528	-7.382	-7.382	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.022	-0.015	41.195	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.091	-0.043	36.485	0.182	0.182	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.022	0.007	32.816	0.243	0.243	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.005	0.009	35.163	-0.343	-0.343	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.018	0.020	32.337	0.216	0.216	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.007	0.022	32.579	-0.403	-0.403	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.025	0.015	33.886	0.161	0.161	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.008	0.007	33.569	-0.142	-0.142	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.017	0.016	36.456	0.036	0.036	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.020	-0.019	35.629	0.051	0.051	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.029	0.027	39.082	-0.040	-0.040	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.839	0.898	42.443	-6.119	-6.119	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.003	0.001	45.108	-0.175	-0.175	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.005	0.026	38.913	0.030	0.030	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.032	0.022	37.124	0.016	0.016	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.030	0.000	31.564	0.072	0.072	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.034	-0.009	32.118	0.090	0.090	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.001	-0.016	26.930	0.046	0.046	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.822	0.921	25.915	-11.334	-11.334	0.000	0.000	0.000	0.000
72	A	72	HIS	0	-0.069	-0.071	26.403	-0.449	-0.449	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.023	0.019	29.021	-0.211	-0.211	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.027	0.009	32.070	-0.291	-0.291	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.844	0.911	29.781	-9.819	-9.819	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.005	0.007	30.805	-0.157	-0.157	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.022	0.023	35.289	-0.212	-0.212	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.038	-0.018	36.653	-0.438	-0.438	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.007	0.013	38.124	-0.123	-0.123	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.829	-0.897	39.526	6.973	6.973	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.019	-0.007	42.303	0.108	0.108	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.033	-0.031	43.763	0.011	0.011	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.808	0.905	40.888	-7.624	-7.624	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.040	-0.023	39.391	0.153	0.153	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.049	-0.039	41.739	-0.168	-0.168	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.001	-0.004	38.313	0.217	0.217	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.838	0.908	41.716	-7.488	-7.488	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.009	0.009	42.283	0.178	0.178	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.023	-0.015	42.115	-0.166	-0.166	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.052	0.002	41.976	-0.109	-0.109	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.031	0.019	42.948	0.369	0.369	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.002	0.006	43.798	-0.129	-0.129	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.819	-0.896	44.067	6.732	6.732	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.787	-0.881	42.955	7.515	7.515	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.067	-0.025	45.767	-0.055	-0.055	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.015	-0.003	47.738	-0.112	-0.112	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.037	-0.025	48.737	-0.107	-0.107	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.020	-0.005	46.870	0.234	0.234	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.842	-0.881	47.780	6.471	6.471	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.036	-0.012	46.777	0.177	0.177	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.008	0.007	47.092	-0.119	-0.119	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.032	0.014	46.284	-0.144	-0.144	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.014	-0.007	49.908	-0.075	-0.075	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.805	-0.863	46.108	7.038	7.038	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.036	-0.021	45.631	-0.134	-0.134	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.776	-0.873	45.363	6.416	6.416	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.027	-0.012	41.468	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.792	0.885	44.616	-6.831	-6.831	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.851	-0.917	41.717	7.165	7.165	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.006	0.002	37.189	0.122	0.122	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.014	0.017	36.558	0.079	0.079	0.000	0.000	0.000	0.000
112	A	112	GLN	0	0.027	-0.004	32.730	0.153	0.153	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.746	-0.867	30.112	10.235	10.235	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.034	0.001	31.761	0.061	0.061	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.014	0.011	28.467	-0.080	-0.080	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.046	0.033	28.155	0.292	0.292	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.000	-0.017	27.135	0.215	0.215	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.020	-0.003	23.207	0.273	0.273	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.004	0.005	22.519	0.523	0.523	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.745	-0.834	24.029	11.306	11.306	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.037	-0.021	25.761	-0.115	-0.115	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.017	0.001	29.131	-0.057	-0.057	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.040	-0.024	32.820	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.017	0.019	36.233	-0.118	-0.118	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.799	0.884	38.814	-7.382	-7.382	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.026	0.009	42.281	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.810	0.886	45.171	-6.298	-6.298	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.005	-0.003	48.674	0.089	0.089	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.776	-0.882	51.205	5.839	5.839	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.007	-0.012	53.014	-0.103	-0.103	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.084	-0.031	56.406	-0.090	-0.090	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.009	0.011	55.559	-0.075	-0.075	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.019	-0.001	52.629	0.052	0.052	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.014	-0.013	48.724	0.045	0.045	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.018	0.016	44.000	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.011	-0.019	46.372	0.016	0.016	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.842	-0.900	47.032	6.033	6.033	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.782	0.885	49.243	-6.202	-6.202	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.017	-0.002	44.174	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.005	-0.004	45.139	0.019	0.019	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.008	-0.007	41.434	0.124	0.124	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.008	0.011	36.750	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.814	0.887	37.964	-7.801	-7.801	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.025	-0.011	33.932	0.273	0.273	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.040	0.028	33.280	-0.137	-0.137	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.059	-0.061	29.270	0.050	0.050	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.052	0.016	24.512	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.078	-0.054	24.788	0.556	0.556	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.903	-0.935	25.398	10.292	10.292	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.031	-0.011	23.554	0.013	0.013	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.793	0.877	20.931	-11.083	-11.083	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.802	-0.913	16.343	17.202	17.202	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.001	0.001	19.443	-0.379	-0.379	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.803	-0.877	22.029	11.083	11.083	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.780	0.879	24.300	-11.219	-11.219	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.018	-0.009	25.647	-0.342	-0.342	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.758	-0.841	28.523	9.438	9.438	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.033	-0.010	26.272	0.059	0.059	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.007	-0.004	29.965	-0.123	-0.123	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.007	-0.018	33.096	0.060	0.060	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.048	-0.034	34.055	-0.140	-0.140	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.010	0.021	31.748	0.163	0.163	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.038	-0.005	33.113	-0.154	-0.154	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.834	-0.934	31.373	10.038	10.038	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.070	-0.018	32.443	0.186	0.186	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.799	0.853	34.298	-8.145	-8.145	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.030	0.027	37.666	0.040	0.040	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.027	-0.025	39.400	0.017	0.017	0.000	0.000	0.000	0.000
169	A	169	GLN	0	0.000	-0.007	39.216	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	170	MET	0	0.001	0.028	37.810	0.233	0.233	0.000	0.000	0.000	0.000
171	A	171	HIS	0	-0.035	-0.044	34.362	-0.142	-0.142	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.783	0.856	32.549	-9.202	-9.202	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.016	-0.027	28.347	-0.144	-0.144	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.830	-0.890	27.221	11.144	11.144	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.060	-0.032	23.966	0.414	0.414	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.847	-0.920	21.147	13.585	13.585	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.028	-0.003	20.490	0.786	0.786	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.027	-0.025	15.066	0.492	0.492	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.006	-0.029	11.252	0.755	0.755	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.050	0.046	14.104	0.492	0.492	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.037	-0.008	12.148	-0.291	-0.291	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.908	0.956	6.980	-29.222	-29.222	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.019	0.017	13.425	0.064	0.064	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.013	-0.011	17.188	0.291	0.291	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.822	0.896	12.280	-21.091	-21.091	0.000	0.000	0.000	0.000
186	A	186	TYR	0	0.031	-0.015	17.863	-0.258	-0.258	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.018	-0.014	14.448	0.076	0.076	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.096	0.032	20.460	-0.535	-0.535	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.004	0.031	23.430	0.515	0.515	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.024	-0.007	24.185	-0.274	-0.274	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.014	0.005	25.821	0.434	0.434	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.035	0.010	27.149	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.026	0.026	28.607	-0.056	-0.056	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.025	-0.013	28.179	-0.102	-0.102	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.018	0.030	28.058	0.095	0.095	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.028	0.006	28.789	-0.408	-0.408	0.000	0.000	0.000	0.000
197	A	197	SER	0	-0.042	-0.042	29.255	-0.377	-0.377	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.020	0.013	29.644	0.293	0.293	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.025	-0.007	25.272	0.039	0.039	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.017	-0.002	29.518	-0.116	-0.116	0.000	0.000	0.000	0.000
201	A	201	ASN	0	0.041	0.018	30.916	0.054	0.054	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.026	0.001	31.929	-0.169	-0.169	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.034	-0.018	34.607	-0.388	-0.388	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.056	0.039	35.691	-0.265	-0.265	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.815	-0.878	33.812	8.136	8.136	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.028	0.004	31.750	0.212	0.212	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.007	-0.020	27.877	-0.072	-0.072	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.002	-0.017	26.624	0.409	0.409	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.016	0.008	26.700	-0.391	-0.391	0.000	0.000	0.000	0.000
210	A	210	HIS	0	0.076	0.057	23.603	0.524	0.524	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.065	-0.043	22.879	-0.127	-0.127	0.000	0.000	0.000	0.000
212	A	212	SER	0	-0.026	-0.032	21.498	-0.038	-0.038	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.865	0.950	19.000	-13.674	-13.674	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.016	0.001	14.691	-0.040	-0.040	0.000	0.000	0.000	0.000
215	A	215	SER	0	0.022	0.017	11.083	-0.266	-0.266	0.000	0.000	0.000	0.000
216	A	216	HIS	0	0.048	0.017	10.549	0.104	0.104	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.004	0.027	6.842	0.555	0.555	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.743	-0.861	5.606	41.302	41.302	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.873	0.919	6.738	-33.903	-33.903	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.948	-0.958	9.469	28.656	28.656	0.000	0.000	0.000	0.000
221	A	221	HIS	1	0.806	0.874	9.681	-30.973	-30.973	0.000	0.000	0.000	0.000
222	A	222	GLN	0	0.002	-0.010	12.340	-0.107	-0.107	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.028	-0.001	14.522	0.022	0.022	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.028	-0.024	16.411	-0.448	-0.448	0.000	0.000	0.000	0.000
225	A	225	TYR	0	0.006	-0.005	17.885	0.658	0.658	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.089	0.041	19.816	-0.655	-0.655	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.065	-0.025	21.512	0.487	0.487	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.060	0.030	23.437	-0.361	-0.361	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.009	-0.001	25.013	-0.067	-0.067	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.107	0.056	26.064	-0.194	-0.194	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.006	-0.006	27.026	-0.023	-0.023	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.029	-0.029	27.110	-0.423	-0.423	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.036	0.025	26.800	-0.280	-0.280	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.919	0.966	29.730	-8.905	-8.905	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.846	0.920	32.279	-8.637	-8.637	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.013	-0.012	31.516	-0.295	-0.295	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.020	0.006	32.369	-0.224	-0.224	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.048	-0.052	35.660	-0.055	-0.055	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.830	-0.859	37.466	7.842	7.842	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.881	0.930	35.971	-8.268	-8.268	0.000	0.000	0.000	0.000
241	A	241	ASN	0	0.004	-0.007	38.731	-0.072	-0.072	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.791	-0.890	40.402	6.607	6.607	0.000	0.000	0.000	0.000

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