FMO DATABASE

FMODB ID: JQLG9

Calculation Name: 3EEG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3EEG

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	271
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3673900.263196
FMO2-HF: Nuclear repulsion	3568858.5466
FMO2-HF: Total energy	-105041.716596
FMO2-MP2: Total energy	-105343.738406

3D Structure Molmil

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:2:GLY)

Summations of interaction energy for fragment #1(A:2:GLY)

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.
-13.252	-13.848	10.769	-5.934	-4.237	-0.054

Interaction energy analysis for fragmet #1(A:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.014

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	4	ARG	1	0.772	0.849	3.861	2.616	4.004	-0.005	-0.718	-0.664	0.003
4	A	5	ILE	0	-0.042	-0.011	6.026	0.785	0.785	0.000	0.000	0.000	0.000
5	A	6	PHE	0	-0.035	-0.027	8.880	0.038	0.038	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.007	-0.022	12.259	0.126	0.126	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.002	-0.014	14.966	0.027	0.027	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.764	-0.889	18.572	-0.286	-0.286	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.015	-0.018	21.249	0.002	0.002	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.044	0.013	24.826	0.027	0.027	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.064	-0.032	26.757	0.021	0.021	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.678	0.833	26.256	0.269	0.269	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.821	-0.916	28.600	-0.204	-0.204	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.025	-0.005	30.941	0.005	0.005	0.000	0.000	0.000	0.000
15	A	23	LEU	0	-0.011	-0.010	32.644	0.002	0.002	0.000	0.000	0.000	0.000
16	A	24	ASN	0	-0.034	-0.022	36.685	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	25	THR	0	0.005	-0.018	36.146	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	26	GLU	-1	-0.855	-0.927	34.920	-0.128	-0.128	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.805	-0.895	33.833	-0.129	-0.129	0.000	0.000	0.000	0.000
20	A	28	LYS	1	0.930	0.966	31.615	0.160	0.160	0.000	0.000	0.000	0.000
21	A	29	ILE	0	0.005	0.008	29.975	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	30	ILE	0	-0.032	-0.012	29.138	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	31	VAL	0	0.041	0.021	27.213	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	32	ALA	0	0.034	0.019	25.578	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	33	LYS	1	0.877	0.926	24.354	0.182	0.182	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.017	0.021	24.034	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	35	LEU	0	0.029	0.006	21.583	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	36	ASP	-1	-0.852	-0.930	19.883	-0.438	-0.438	0.000	0.000	0.000	0.000
29	A	37	GLU	-1	-0.858	-0.908	19.241	-0.248	-0.248	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.047	-0.020	18.083	0.001	0.001	0.000	0.000	0.000	0.000
31	A	39	GLY	0	0.022	0.011	15.389	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.019	0.006	14.705	-0.105	-0.105	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.766	-0.843	12.927	-1.182	-1.182	0.000	0.000	0.000	0.000
34	A	42	VAL	0	-0.032	-0.013	16.042	0.047	0.047	0.000	0.000	0.000	0.000
35	A	43	ILE	0	0.013	0.009	19.392	0.008	0.008	0.000	0.000	0.000	0.000
36	A	44	GLU	-1	-0.791	-0.881	22.737	-0.255	-0.255	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.019	-0.005	25.887	0.018	0.018	0.000	0.000	0.000	0.000
38	A	46	GLY	0	0.023	0.008	28.607	0.020	0.020	0.000	0.000	0.000	0.000
39	A	47	PHE	0	0.020	0.012	30.894	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	48	PRO	0	0.001	-0.007	32.548	0.013	0.013	0.000	0.000	0.000	0.000
41	A	49	VAL	0	-0.042	-0.019	35.672	0.008	0.008	0.000	0.000	0.000	0.000
42	A	50	SER	0	-0.091	-0.024	37.731	0.010	0.010	0.000	0.000	0.000	0.000
43	A	51	SER	0	0.026	-0.015	39.403	0.010	0.010	0.000	0.000	0.000	0.000
44	A	52	PRO	0	0.037	0.004	39.824	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	53	GLY	0	0.029	0.026	40.463	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	54	ASP	-1	-0.828	-0.887	36.054	-0.156	-0.156	0.000	0.000	0.000	0.000
47	A	55	PHE	0	0.011	0.005	35.560	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	56	ASN	0	-0.029	-0.015	35.910	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	57	SER	0	-0.013	-0.012	34.819	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	58	VAL	0	0.016	0.007	30.437	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	59	VAL	0	0.016	0.019	31.372	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	60	GLU	-1	-0.819	-0.885	32.828	-0.156	-0.156	0.000	0.000	0.000	0.000
53	A	61	ILE	0	0.001	0.001	27.228	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	62	THR	0	-0.081	-0.049	28.181	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	63	LYS	1	0.810	0.895	29.170	0.153	0.153	0.000	0.000	0.000	0.000
56	A	64	ALA	0	-0.032	-0.003	29.944	0.003	0.003	0.000	0.000	0.000	0.000
57	A	65	VAL	0	-0.041	-0.026	23.888	0.001	0.001	0.000	0.000	0.000	0.000
58	A	66	THR	0	-0.040	-0.025	24.159	0.000	0.000	0.000	0.000	0.000	0.000
59	A	67	ARG	1	0.794	0.907	15.908	0.561	0.561	0.000	0.000	0.000	0.000
60	A	68	PRO	0	-0.034	0.005	18.463	-0.046	-0.046	0.000	0.000	0.000	0.000
61	A	69	THR	0	-0.056	-0.044	18.715	0.050	0.050	0.000	0.000	0.000	0.000
62	A	70	ILE	0	-0.012	-0.013	21.126	0.003	0.003	0.000	0.000	0.000	0.000
63	A	71	CYS	0	-0.024	-0.007	23.301	0.011	0.011	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.009	0.004	25.374	0.022	0.022	0.000	0.000	0.000	0.000
65	A	73	LEU	0	0.012	0.021	28.808	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	74	THR	0	0.005	-0.014	30.232	0.012	0.012	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.884	0.947	32.314	0.143	0.143	0.000	0.000	0.000	0.000
68	A	76	ALA	0	0.053	0.039	33.259	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	77	LYS	1	0.834	0.893	34.647	0.148	0.148	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.823	-0.908	37.023	-0.146	-0.146	0.000	0.000	0.000	0.000
71	A	79	ALA	0	0.010	0.011	38.013	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	80	ASP	-1	-0.759	-0.877	36.227	-0.150	-0.150	0.000	0.000	0.000	0.000
73	A	81	ILE	0	0.014	0.021	32.697	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	82	ASN	0	0.003	-0.017	34.178	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	83	ILE	0	-0.010	0.007	36.465	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	84	ALA	0	0.023	-0.003	31.888	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	85	GLY	0	0.042	0.021	32.205	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	86	GLU	-1	-0.892	-0.937	33.267	-0.144	-0.144	0.000	0.000	0.000	0.000
79	A	87	ALA	0	-0.028	-0.011	33.451	0.004	0.004	0.000	0.000	0.000	0.000
80	A	88	LEU	0	0.007	-0.004	27.540	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	89	ARG	1	0.767	0.875	29.803	0.147	0.147	0.000	0.000	0.000	0.000
82	A	90	PHE	0	-0.027	-0.011	31.353	0.007	0.007	0.000	0.000	0.000	0.000
83	A	91	ALA	0	0.008	0.015	25.941	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	92	LYS	1	0.889	0.932	23.670	0.269	0.269	0.000	0.000	0.000	0.000
85	A	93	ARG	1	0.869	0.918	19.093	0.508	0.508	0.000	0.000	0.000	0.000
86	A	94	SER	0	0.026	0.025	23.205	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.834	0.878	17.578	0.573	0.573	0.000	0.000	0.000	0.000
88	A	96	ILE	0	0.025	0.026	24.776	0.018	0.018	0.000	0.000	0.000	0.000
89	A	97	HIS	1	0.793	0.893	23.766	0.315	0.315	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.027	-0.043	26.805	0.028	0.028	0.000	0.000	0.000	0.000
91	A	99	GLY	0	0.051	0.023	28.263	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.058	-0.027	30.393	0.015	0.015	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.009	-0.006	31.675	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	102	SER	0	-0.009	-0.023	30.143	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	103	SER	0	-0.008	-0.036	32.269	0.006	0.006	0.000	0.000	0.000	0.000
96	A	104	ASP	-1	-0.824	-0.922	34.002	-0.109	-0.109	0.000	0.000	0.000	0.000
97	A	105	ILE	0	-0.029	-0.023	35.898	0.004	0.004	0.000	0.000	0.000	0.000
98	A	106	HIS	0	-0.034	-0.037	34.124	0.007	0.007	0.000	0.000	0.000	0.000
99	A	107	ILE	0	-0.053	-0.010	36.016	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	108	GLU	-1	-0.965	-0.980	39.344	-0.077	-0.077	0.000	0.000	0.000	0.000
101	A	109	HIS	0	0.026	0.021	40.996	0.002	0.002	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.933	0.949	43.414	0.084	0.084	0.000	0.000	0.000	0.000
103	A	111	LEU	0	-0.040	-0.018	40.812	0.001	0.001	0.000	0.000	0.000	0.000
104	A	112	ARG	1	0.814	0.894	35.010	0.133	0.133	0.000	0.000	0.000	0.000
105	A	113	SER	0	-0.003	0.007	41.810	0.004	0.004	0.000	0.000	0.000	0.000
106	A	114	THR	0	-0.038	0.001	39.580	0.004	0.004	0.000	0.000	0.000	0.000
107	A	115	ARG	1	1.012	0.985	40.998	0.086	0.086	0.000	0.000	0.000	0.000
108	A	116	GLU	-1	-0.710	-0.819	36.165	-0.115	-0.115	0.000	0.000	0.000	0.000
109	A	117	ASN	0	-0.035	-0.032	37.024	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	118	ILE	0	-0.036	-0.010	39.055	0.000	0.000	0.000	0.000	0.000	0.000
111	A	119	LEU	0	0.000	0.012	34.143	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.843	-0.925	32.579	-0.176	-0.176	0.000	0.000	0.000	0.000
113	A	121	MET	0	-0.063	-0.026	34.903	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	122	ALA	0	0.018	0.007	30.792	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	123	VAL	0	0.017	0.006	31.290	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	124	ALA	0	-0.026	-0.010	32.402	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	125	ALA	0	0.019	0.011	32.673	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	126	VAL	0	0.027	0.012	27.212	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	127	LYS	1	0.829	0.916	29.686	0.202	0.202	0.000	0.000	0.000	0.000
120	A	128	GLN	0	-0.091	-0.060	31.596	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	129	ALA	0	0.015	0.008	29.526	0.002	0.002	0.000	0.000	0.000	0.000
122	A	130	LYS	1	0.821	0.883	23.181	0.371	0.371	0.000	0.000	0.000	0.000
123	A	131	LYS	1	0.866	0.941	28.801	0.170	0.170	0.000	0.000	0.000	0.000
124	A	132	VAL	0	-0.071	-0.028	31.075	0.011	0.011	0.000	0.000	0.000	0.000
125	A	133	VAL	0	0.000	0.004	27.184	0.003	0.003	0.000	0.000	0.000	0.000
126	A	134	HIS	0	-0.019	0.017	23.574	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	135	GLU	-1	-0.776	-0.848	19.079	-0.622	-0.622	0.000	0.000	0.000	0.000
128	A	136	VAL	0	-0.025	-0.024	23.217	0.032	0.032	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.780	-0.866	20.762	-0.501	-0.501	0.000	0.000	0.000	0.000
130	A	138	PHE	0	0.057	0.018	23.315	0.032	0.032	0.000	0.000	0.000	0.000
131	A	139	PHE	0	-0.019	-0.008	24.165	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	140	CYS	0	0.004	0.017	25.939	0.017	0.017	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.761	-0.867	27.867	-0.161	-0.161	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.778	-0.866	29.933	-0.127	-0.127	0.000	0.000	0.000	0.000
135	A	143	ALA	0	0.065	0.044	26.071	0.011	0.011	0.000	0.000	0.000	0.000
136	A	144	GLY	0	-0.002	-0.006	27.137	0.003	0.003	0.000	0.000	0.000	0.000
137	A	145	ARG	1	0.843	0.896	28.012	0.132	0.132	0.000	0.000	0.000	0.000
138	A	146	ALA	0	0.006	0.023	30.277	0.009	0.009	0.000	0.000	0.000	0.000
139	A	147	ASP	-1	-0.750	-0.867	31.426	-0.113	-0.113	0.000	0.000	0.000	0.000
140	A	148	GLN	0	0.002	0.010	26.655	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	149	ALA	0	0.050	0.026	28.104	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	150	PHE	0	-0.037	-0.028	30.287	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.017	-0.002	25.459	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.006	-0.005	25.713	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	153	ARG	1	0.827	0.892	26.741	0.110	0.110	0.000	0.000	0.000	0.000
146	A	154	MET	0	0.043	0.030	28.521	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	155	VAL	0	-0.015	-0.016	22.384	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	156	GLU	-1	-0.827	-0.887	25.024	-0.200	-0.200	0.000	0.000	0.000	0.000
149	A	157	ALA	0	0.012	0.009	26.172	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	158	VAL	0	-0.012	-0.021	24.868	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	159	ILE	0	0.003	0.007	20.868	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	160	GLU	-1	-0.814	-0.873	24.479	-0.258	-0.258	0.000	0.000	0.000	0.000
153	A	161	ALA	0	-0.078	-0.039	27.286	0.014	0.014	0.000	0.000	0.000	0.000
154	A	162	GLY	0	-0.016	0.001	25.250	0.012	0.012	0.000	0.000	0.000	0.000
155	A	163	ALA	0	-0.026	-0.013	23.737	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	164	ASP	-1	-0.769	-0.863	19.189	-0.449	-0.449	0.000	0.000	0.000	0.000
157	A	165	VAL	0	-0.039	-0.020	17.621	-0.068	-0.068	0.000	0.000	0.000	0.000
158	A	166	VAL	0	0.015	0.002	19.519	0.059	0.059	0.000	0.000	0.000	0.000
159	A	167	ASN	0	-0.075	-0.048	20.276	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	168	ILE	0	0.027	0.007	21.021	0.040	0.040	0.000	0.000	0.000	0.000
161	A	169	PRO	0	0.020	0.031	22.664	0.001	0.001	0.000	0.000	0.000	0.000
162	A	170	ASP	-1	-0.764	-0.866	24.367	-0.139	-0.139	0.000	0.000	0.000	0.000
163	A	171	THR	0	0.023	-0.015	26.233	0.001	0.001	0.000	0.000	0.000	0.000
164	A	172	THR	0	-0.075	-0.054	29.184	0.012	0.012	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.015	0.019	27.505	0.007	0.007	0.000	0.000	0.000	0.000
166	A	174	TYR	0	-0.037	-0.039	28.588	0.014	0.014	0.000	0.000	0.000	0.000
167	A	175	MET	0	-0.062	0.007	25.238	0.011	0.011	0.000	0.000	0.000	0.000
168	A	176	LEU	0	0.026	0.021	26.016	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	177	PRO	0	0.014	-0.004	20.624	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	178	TRP	0	0.002	-0.007	21.154	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	179	GLN	0	0.056	0.049	22.387	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	180	TYR	0	0.011	-0.018	19.391	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	181	GLY	0	0.015	0.002	18.701	-0.029	-0.029	0.000	0.000	0.000	0.000
174	A	182	GLU	-1	-0.909	-0.972	19.531	-0.096	-0.096	0.000	0.000	0.000	0.000
175	A	183	ARG	1	0.751	0.869	22.096	0.151	0.151	0.000	0.000	0.000	0.000
176	A	184	ILE	0	-0.008	-0.010	16.576	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	185	LYS	1	0.923	0.964	17.442	0.069	0.069	0.000	0.000	0.000	0.000
178	A	186	TYR	0	-0.031	-0.016	18.954	0.006	0.006	0.000	0.000	0.000	0.000
179	A	187	LEU	0	0.021	0.003	20.559	0.004	0.004	0.000	0.000	0.000	0.000
180	A	188	MET	0	-0.049	-0.019	13.877	-0.024	-0.024	0.000	0.000	0.000	0.000
181	A	189	ASP	-1	-0.897	-0.950	18.499	-0.131	-0.131	0.000	0.000	0.000	0.000
182	A	190	ASN	0	-0.096	-0.055	20.919	0.037	0.037	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.041	0.005	21.644	0.009	0.009	0.000	0.000	0.000	0.000
184	A	192	SER	0	-0.028	-0.047	21.734	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	193	ASN	0	-0.090	-0.064	21.393	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	194	ILE	0	0.039	0.008	16.664	-0.039	-0.039	0.000	0.000	0.000	0.000
187	A	195	ASP	-1	-0.918	-0.951	15.670	-0.433	-0.433	0.000	0.000	0.000	0.000
188	A	196	LYS	1	0.739	0.856	15.731	0.210	0.210	0.000	0.000	0.000	0.000
189	A	197	ALA	0	0.008	0.015	17.104	0.012	0.012	0.000	0.000	0.000	0.000
190	A	198	ILE	0	-0.055	-0.027	13.167	-0.114	-0.114	0.000	0.000	0.000	0.000
191	A	199	LEU	0	0.070	0.042	15.803	0.068	0.068	0.000	0.000	0.000	0.000
192	A	200	SER	0	-0.017	-0.021	15.603	-0.118	-0.118	0.000	0.000	0.000	0.000
193	A	201	ALA	0	0.018	0.001	16.687	0.065	0.065	0.000	0.000	0.000	0.000
194	A	202	HIS	0	0.010	0.002	18.341	-0.031	-0.031	0.000	0.000	0.000	0.000
195	A	203	CYS	0	-0.049	-0.009	21.129	0.027	0.027	0.000	0.000	0.000	0.000
196	A	204	HIS	0	0.012	0.019	23.384	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	205	ASN	0	0.018	-0.003	25.680	0.005	0.005	0.000	0.000	0.000	0.000
198	A	206	ASP	-1	-0.776	-0.851	27.284	-0.122	-0.122	0.000	0.000	0.000	0.000
199	A	207	LEU	0	-0.033	-0.016	29.030	0.011	0.011	0.000	0.000	0.000	0.000
200	A	208	GLY	0	-0.025	0.004	27.706	0.009	0.009	0.000	0.000	0.000	0.000
201	A	209	LEU	0	-0.028	-0.016	24.269	0.005	0.005	0.000	0.000	0.000	0.000
202	A	210	ALA	0	0.034	0.023	22.552	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	211	THR	0	-0.004	-0.040	18.392	-0.045	-0.045	0.000	0.000	0.000	0.000
204	A	212	ALA	0	0.011	0.004	18.066	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	213	ASN	0	0.000	-0.018	18.505	0.005	0.005	0.000	0.000	0.000	0.000
206	A	214	SER	0	0.029	-0.001	16.658	-0.031	-0.031	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.021	-0.010	13.143	-0.067	-0.067	0.000	0.000	0.000	0.000
208	A	216	ALA	0	-0.001	0.006	13.944	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	217	ALA	0	0.030	0.021	15.851	0.004	0.004	0.000	0.000	0.000	0.000
210	A	218	LEU	0	-0.006	-0.009	10.532	-0.042	-0.042	0.000	0.000	0.000	0.000
211	A	219	GLN	0	-0.036	-0.024	10.641	-0.136	-0.136	0.000	0.000	0.000	0.000
212	A	220	ASN	0	-0.091	-0.047	12.339	0.056	0.056	0.000	0.000	0.000	0.000
213	A	221	GLY	0	-0.006	0.001	12.284	0.036	0.036	0.000	0.000	0.000	0.000
214	A	222	ALA	0	-0.001	0.014	12.994	-0.096	-0.096	0.000	0.000	0.000	0.000
215	A	223	ARG	1	0.907	0.942	9.557	1.295	1.295	0.000	0.000	0.000	0.000
216	A	224	GLN	0	-0.008	0.001	11.596	-0.221	-0.221	0.000	0.000	0.000	0.000
217	A	225	VAL	0	0.019	0.009	13.719	0.076	0.076	0.000	0.000	0.000	0.000
218	A	226	GLU	-1	-0.791	-0.875	16.277	-0.352	-0.352	0.000	0.000	0.000	0.000
219	A	227	CYS	0	-0.087	-0.043	18.539	0.015	0.015	0.000	0.000	0.000	0.000
220	A	228	THR	0	0.019	-0.008	20.849	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	229	ILE	0	0.016	0.016	22.767	0.002	0.002	0.000	0.000	0.000	0.000
222	A	230	ASN	0	-0.062	-0.061	23.983	0.026	0.026	0.000	0.000	0.000	0.000
223	A	231	GLY	0	0.037	0.028	24.161	0.015	0.015	0.000	0.000	0.000	0.000
224	A	232	ILE	0	-0.034	0.006	25.125	0.011	0.011	0.000	0.000	0.000	0.000
225	A	233	GLY	0	0.071	0.022	27.664	-0.021	-0.021	0.000	0.000	0.000	0.000
226	A	234	GLU	-1	-0.979	-0.977	30.192	-0.127	-0.127	0.000	0.000	0.000	0.000
227	A	235	ARG	1	0.759	0.851	30.640	0.137	0.137	0.000	0.000	0.000	0.000
228	A	236	ALA	0	-0.003	-0.001	31.158	0.010	0.010	0.000	0.000	0.000	0.000
229	A	237	GLY	0	0.006	0.025	28.686	0.000	0.000	0.000	0.000	0.000	0.000
230	A	238	ASN	0	-0.084	-0.059	24.344	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	239	THR	0	0.050	0.004	18.576	0.025	0.025	0.000	0.000	0.000	0.000
232	A	240	ALA	0	0.044	0.028	21.741	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.021	-0.008	17.000	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	242	GLU	-1	-0.761	-0.880	17.322	-0.264	-0.264	0.000	0.000	0.000	0.000
235	A	243	GLU	-1	-0.861	-0.896	17.890	-0.157	-0.157	0.000	0.000	0.000	0.000
236	A	244	VAL	0	0.025	0.011	14.165	0.010	0.010	0.000	0.000	0.000	0.000
237	A	245	VAL	0	-0.019	-0.005	13.008	-0.046	-0.046	0.000	0.000	0.000	0.000
238	A	246	MET	0	0.001	-0.003	12.841	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	247	ALA	0	0.007	0.006	14.507	0.063	0.063	0.000	0.000	0.000	0.000
240	A	248	MET	0	0.009	-0.002	9.343	-0.031	-0.031	0.000	0.000	0.000	0.000
241	A	249	GLU	-1	-0.864	-0.916	9.962	-0.045	-0.045	0.000	0.000	0.000	0.000
242	A	250	CYS	0	-0.100	-0.059	11.246	0.138	0.138	0.000	0.000	0.000	0.000
243	A	251	HIS	0	0.010	0.007	11.375	0.120	0.120	0.000	0.000	0.000	0.000
244	A	252	LYS	1	0.831	0.909	6.422	-0.032	-0.032	0.000	0.000	0.000	0.000
245	A	253	GLU	-1	-0.971	-0.973	6.526	1.358	1.358	0.000	0.000	0.000	0.000
246	A	254	THR	0	-0.028	-0.015	8.860	0.146	0.146	0.000	0.000	0.000	0.000
247	A	255	LEU	0	-0.035	-0.010	8.150	-0.064	-0.064	0.000	0.000	0.000	0.000
248	A	256	GLY	0	0.014	0.023	4.304	-0.158	-0.123	-0.001	-0.016	-0.018	0.000
249	A	257	LEU	0	-0.050	-0.029	3.322	-2.117	-1.269	0.105	-0.592	-0.360	-0.004
250	A	258	GLU	-1	-0.878	-0.939	1.828	-14.463	-17.330	10.670	-4.608	-3.195	-0.053
251	A	259	THR	0	0.062	0.019	5.527	-0.145	-0.145	0.000	0.000	0.000	0.000
252	A	260	GLY	0	-0.026	0.005	8.679	0.070	0.070	0.000	0.000	0.000	0.000
253	A	261	ILE	0	-0.009	0.003	10.136	0.171	0.171	0.000	0.000	0.000	0.000
254	A	262	ASN	0	-0.007	-0.006	12.933	0.061	0.061	0.000	0.000	0.000	0.000
255	A	263	HIS	0	0.096	0.031	11.036	0.112	0.112	0.000	0.000	0.000	0.000
256	A	264	LYS	1	0.914	0.951	16.331	0.099	0.099	0.000	0.000	0.000	0.000
257	A	265	LYS	1	0.835	0.899	18.994	0.239	0.239	0.000	0.000	0.000	0.000
258	A	266	LEU	0	0.036	0.027	16.958	0.004	0.004	0.000	0.000	0.000	0.000
259	A	267	VAL	0	0.051	0.029	20.304	0.005	0.005	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.014	0.001	23.056	0.005	0.005	0.000	0.000	0.000	0.000
261	A	269	ILE	0	0.007	0.002	21.589	0.007	0.007	0.000	0.000	0.000	0.000
262	A	270	SER	0	-0.015	-0.012	23.192	0.008	0.008	0.000	0.000	0.000	0.000
263	A	271	HIS	0	-0.016	-0.005	25.032	0.017	0.017	0.000	0.000	0.000	0.000
264	A	272	LEU	0	-0.029	-0.003	27.673	0.007	0.007	0.000	0.000	0.000	0.000
265	A	273	VAL	0	0.028	0.001	26.044	0.006	0.006	0.000	0.000	0.000	0.000
266	A	274	SER	0	0.032	-0.004	28.601	0.010	0.010	0.000	0.000	0.000	0.000
267	A	275	THR	0	-0.018	-0.013	30.175	0.011	0.011	0.000	0.000	0.000	0.000
268	A	276	LEU	0	-0.048	-0.019	31.767	0.007	0.007	0.000	0.000	0.000	0.000
269	A	277	MET	0	-0.064	-0.037	30.353	0.000	0.000	0.000	0.000	0.000	0.000
270	A	278	ARG	1	0.776	0.886	33.542	0.114	0.114	0.000	0.000	0.000	0.000
271	A	279	MET	0	-0.008	0.030	28.298	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY)