FMO DATABASE

FMODB ID: 895MY

Calculation Name: 3EEG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

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	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3666106.959813
FMO2-HF: Nuclear repulsion	3561068.480009
FMO2-HF: Total energy	-105038.479805
FMO2-MP2: Total energy	-105340.888703

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: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.
-8.783	-4.974	0.858	-2.514	-2.153	-0.017

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 : 0.023 / q_NPA : 0.006

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	0.834	0.908	3.805	2.209	2.988	-0.004	-0.319	-0.456	0.002
4	A	5	ILE	0	-0.025	-0.006	6.164	0.690	0.690	0.000	0.000	0.000	0.000
5	A	6	PHE	0	-0.065	-0.047	8.896	-0.047	-0.047	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.029	0.012	12.139	0.108	0.108	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.035	-0.028	14.821	0.019	0.019	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.810	-0.929	18.409	-0.290	-0.290	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.025	-0.013	20.876	0.015	0.015	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.012	0.000	24.183	0.026	0.026	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.035	-0.006	26.052	0.018	0.018	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.757	0.893	27.505	0.220	0.220	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.824	-0.934	28.021	-0.190	-0.190	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.036	-0.005	31.091	0.003	0.003	0.000	0.000	0.000	0.000
15	A	23	LEU	0	-0.003	-0.012	32.220	0.002	0.002	0.000	0.000	0.000	0.000
16	A	24	ASN	0	0.060	0.031	36.621	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	25	THR	0	-0.033	-0.063	36.104	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	26	GLU	-1	-0.902	-0.938	35.009	-0.130	-0.130	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.895	-0.938	34.123	-0.136	-0.136	0.000	0.000	0.000	0.000
20	A	28	LYS	1	0.994	0.997	31.341	0.146	0.146	0.000	0.000	0.000	0.000
21	A	29	ILE	0	0.018	0.019	29.871	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	30	ILE	0	-0.031	-0.015	29.291	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	31	VAL	0	0.034	0.020	27.000	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	32	ALA	0	0.043	0.017	25.635	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	33	LYS	1	0.877	0.944	24.520	0.196	0.196	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.009	0.013	24.111	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	35	LEU	0	0.014	0.000	21.421	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	36	ASP	-1	-0.846	-0.930	20.045	-0.452	-0.452	0.000	0.000	0.000	0.000
29	A	37	GLU	-1	-0.830	-0.896	19.554	-0.330	-0.330	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.045	-0.019	17.707	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	39	GLY	0	0.008	0.014	15.505	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.005	0.025	14.717	-0.093	-0.093	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.814	-0.905	12.999	-1.053	-1.053	0.000	0.000	0.000	0.000
34	A	42	VAL	0	-0.032	-0.007	16.184	0.046	0.046	0.000	0.000	0.000	0.000
35	A	43	ILE	0	0.026	0.025	19.352	0.004	0.004	0.000	0.000	0.000	0.000
36	A	44	GLU	-1	-0.833	-0.927	22.435	-0.215	-0.215	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.024	-0.009	25.366	0.012	0.012	0.000	0.000	0.000	0.000
38	A	46	GLY	0	0.043	0.012	28.498	0.014	0.014	0.000	0.000	0.000	0.000
39	A	47	PHE	0	-0.009	-0.004	30.960	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	48	PRO	0	-0.004	-0.015	32.596	0.011	0.011	0.000	0.000	0.000	0.000
41	A	49	VAL	0	-0.008	0.008	35.707	0.005	0.005	0.000	0.000	0.000	0.000
42	A	50	SER	0	-0.073	-0.009	37.737	0.009	0.009	0.000	0.000	0.000	0.000
43	A	51	SER	0	0.013	-0.026	39.473	0.008	0.008	0.000	0.000	0.000	0.000
44	A	52	PRO	0	0.045	0.006	40.012	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	53	GLY	0	0.033	0.018	40.483	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	54	ASP	-1	-0.839	-0.898	36.032	-0.137	-0.137	0.000	0.000	0.000	0.000
47	A	55	PHE	0	-0.004	0.004	35.546	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	56	ASN	0	-0.014	-0.018	36.066	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	57	SER	0	-0.023	-0.006	34.872	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	58	VAL	0	0.022	0.013	30.830	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.023	-0.010	31.669	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	60	GLU	-1	-0.868	-0.906	33.070	-0.153	-0.153	0.000	0.000	0.000	0.000
53	A	61	ILE	0	-0.001	0.004	27.731	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	62	THR	0	-0.103	-0.068	28.333	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	63	LYS	1	0.841	0.922	29.379	0.144	0.144	0.000	0.000	0.000	0.000
56	A	64	ALA	0	-0.036	-0.009	30.322	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	65	VAL	0	-0.035	-0.027	24.054	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	66	THR	0	-0.045	-0.036	24.588	0.000	0.000	0.000	0.000	0.000	0.000
59	A	67	ARG	1	0.808	0.921	16.617	0.562	0.562	0.000	0.000	0.000	0.000
60	A	68	PRO	0	-0.038	0.002	18.843	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	69	THR	0	-0.017	-0.021	18.584	0.043	0.043	0.000	0.000	0.000	0.000
62	A	70	ILE	0	0.008	-0.005	21.327	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	71	CYS	0	-0.041	-0.011	23.444	0.019	0.019	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.023	0.019	25.456	0.013	0.013	0.000	0.000	0.000	0.000
65	A	73	LEU	0	0.007	0.004	28.448	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	74	THR	0	-0.027	-0.035	30.077	0.014	0.014	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.958	0.978	32.420	0.114	0.114	0.000	0.000	0.000	0.000
68	A	76	ALA	0	0.046	0.045	33.556	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	77	LYS	1	0.851	0.909	34.864	0.111	0.111	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.878	-0.926	37.414	-0.098	-0.098	0.000	0.000	0.000	0.000
71	A	79	ALA	0	-0.038	-0.027	38.201	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	80	ASP	-1	-0.812	-0.926	36.397	-0.117	-0.117	0.000	0.000	0.000	0.000
73	A	81	ILE	0	0.011	0.027	32.498	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	82	ASN	0	0.045	0.007	34.387	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	83	ILE	0	0.015	0.030	36.737	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	84	ALA	0	0.012	-0.020	32.182	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	85	GLY	0	0.001	-0.006	32.392	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	86	GLU	-1	-0.980	-0.989	33.475	-0.117	-0.117	0.000	0.000	0.000	0.000
79	A	87	ALA	0	-0.054	-0.026	33.846	0.000	0.000	0.000	0.000	0.000	0.000
80	A	88	LEU	0	0.026	0.007	27.798	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	89	ARG	1	0.898	0.966	30.153	0.125	0.125	0.000	0.000	0.000	0.000
82	A	90	PHE	0	-0.076	-0.041	31.767	0.005	0.005	0.000	0.000	0.000	0.000
83	A	91	ALA	0	0.001	0.005	26.777	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	92	LYS	1	0.912	0.960	24.084	0.253	0.253	0.000	0.000	0.000	0.000
85	A	93	ARG	1	0.900	0.933	19.878	0.388	0.388	0.000	0.000	0.000	0.000
86	A	94	SER	0	0.033	0.013	23.291	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.911	0.940	17.700	0.447	0.447	0.000	0.000	0.000	0.000
88	A	96	ILE	0	0.024	0.032	24.935	0.008	0.008	0.000	0.000	0.000	0.000
89	A	97	HIS	1	0.915	0.969	24.639	0.240	0.240	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.001	-0.020	26.849	0.019	0.019	0.000	0.000	0.000	0.000
91	A	99	GLY	0	0.061	0.030	28.069	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.055	-0.030	30.249	0.009	0.009	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.021	-0.007	31.653	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	102	SER	0	0.045	0.003	30.426	0.002	0.002	0.000	0.000	0.000	0.000
95	A	103	SER	0	0.005	0.021	32.516	0.007	0.007	0.000	0.000	0.000	0.000
96	A	104	ASP	-1	-0.814	-0.917	34.269	-0.056	-0.056	0.000	0.000	0.000	0.000
97	A	105	ILE	0	-0.046	-0.032	36.069	0.000	0.000	0.000	0.000	0.000	0.000
98	A	106	HIS	0	-0.024	-0.019	34.749	0.002	0.002	0.000	0.000	0.000	0.000
99	A	107	ILE	0	-0.051	-0.026	35.456	0.000	0.000	0.000	0.000	0.000	0.000
100	A	108	GLU	-1	-0.941	-0.959	39.030	-0.044	-0.044	0.000	0.000	0.000	0.000
101	A	109	HIS	0	-0.021	-0.006	41.453	0.000	0.000	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.947	0.958	43.598	0.061	0.061	0.000	0.000	0.000	0.000
103	A	111	LEU	0	-0.058	-0.029	41.171	0.000	0.000	0.000	0.000	0.000	0.000
104	A	112	ARG	1	0.831	0.911	34.773	0.093	0.093	0.000	0.000	0.000	0.000
105	A	113	SER	0	0.020	-0.010	41.877	0.003	0.003	0.000	0.000	0.000	0.000
106	A	114	THR	0	-0.041	0.014	40.237	0.002	0.002	0.000	0.000	0.000	0.000
107	A	115	ARG	1	0.940	0.992	41.784	0.045	0.045	0.000	0.000	0.000	0.000
108	A	116	GLU	-1	-0.817	-0.930	36.741	-0.057	-0.057	0.000	0.000	0.000	0.000
109	A	117	ASN	0	0.007	0.002	36.996	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	118	ILE	0	0.006	-0.002	38.373	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	119	LEU	0	0.045	0.035	34.702	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.876	-0.933	33.783	-0.090	-0.090	0.000	0.000	0.000	0.000
113	A	121	MET	0	-0.077	-0.046	35.344	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	122	ALA	0	0.012	0.004	31.258	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	123	VAL	0	0.032	0.017	31.312	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	124	ALA	0	-0.039	-0.025	32.512	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	125	ALA	0	0.005	0.001	32.406	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	126	VAL	0	0.018	0.013	27.554	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	127	LYS	1	0.964	0.981	30.283	0.100	0.100	0.000	0.000	0.000	0.000
120	A	128	GLN	0	-0.023	-0.021	32.009	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	129	ALA	0	0.037	0.015	29.764	0.000	0.000	0.000	0.000	0.000	0.000
122	A	130	LYS	1	0.863	0.933	23.846	0.234	0.234	0.000	0.000	0.000	0.000
123	A	131	LYS	1	0.856	0.930	29.154	0.110	0.110	0.000	0.000	0.000	0.000
124	A	132	VAL	0	-0.045	-0.013	31.480	0.006	0.006	0.000	0.000	0.000	0.000
125	A	133	VAL	0	0.015	0.012	27.365	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	134	HIS	0	-0.057	0.006	23.448	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	135	GLU	-1	-0.804	-0.873	18.638	-0.476	-0.476	0.000	0.000	0.000	0.000
128	A	136	VAL	0	-0.018	-0.016	23.190	0.021	0.021	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.833	-0.912	20.707	-0.366	-0.366	0.000	0.000	0.000	0.000
130	A	138	PHE	0	-0.013	-0.005	23.552	0.021	0.021	0.000	0.000	0.000	0.000
131	A	139	PHE	0	0.009	-0.007	24.521	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	140	CYS	0	-0.032	-0.010	25.801	0.014	0.014	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.844	-0.942	27.746	-0.126	-0.126	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.791	-0.915	29.600	-0.083	-0.083	0.000	0.000	0.000	0.000
135	A	143	ALA	0	0.062	0.058	25.892	0.010	0.010	0.000	0.000	0.000	0.000
136	A	144	GLY	0	0.013	-0.005	27.055	0.010	0.010	0.000	0.000	0.000	0.000
137	A	145	ARG	1	0.830	0.900	27.929	0.094	0.094	0.000	0.000	0.000	0.000
138	A	146	ALA	0	-0.028	0.004	29.591	0.007	0.007	0.000	0.000	0.000	0.000
139	A	147	ASP	-1	-0.756	-0.869	30.667	-0.042	-0.042	0.000	0.000	0.000	0.000
140	A	148	GLN	0	0.016	-0.014	26.232	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	149	ALA	0	0.059	0.033	28.182	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	150	PHE	0	-0.056	-0.033	30.060	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.001	-0.006	25.423	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.012	-0.001	25.772	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	153	ARG	1	0.981	0.999	26.823	0.046	0.046	0.000	0.000	0.000	0.000
146	A	154	MET	0	0.011	0.013	28.784	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	155	VAL	0	-0.013	-0.015	22.202	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	156	GLU	-1	-0.817	-0.866	25.176	-0.075	-0.075	0.000	0.000	0.000	0.000
149	A	157	ALA	0	0.008	0.011	26.128	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	158	VAL	0	-0.025	-0.021	25.284	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	159	ILE	0	0.003	-0.001	20.983	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	160	GLU	-1	-0.962	-0.977	24.599	-0.098	-0.098	0.000	0.000	0.000	0.000
153	A	161	ALA	0	-0.122	-0.058	27.354	0.003	0.003	0.000	0.000	0.000	0.000
154	A	162	GLY	0	-0.036	-0.027	25.880	0.003	0.003	0.000	0.000	0.000	0.000
155	A	163	ALA	0	-0.063	-0.027	24.009	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	164	ASP	-1	-0.855	-0.922	19.642	-0.306	-0.306	0.000	0.000	0.000	0.000
157	A	165	VAL	0	-0.032	-0.018	17.765	-0.039	-0.039	0.000	0.000	0.000	0.000
158	A	166	VAL	0	0.014	0.015	19.819	0.035	0.035	0.000	0.000	0.000	0.000
159	A	167	ASN	0	-0.029	-0.016	20.329	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	168	ILE	0	0.031	0.008	21.294	0.033	0.033	0.000	0.000	0.000	0.000
161	A	169	PRO	0	0.028	0.062	22.604	0.000	0.000	0.000	0.000	0.000	0.000
162	A	170	ASP	-1	-0.796	-0.920	24.552	-0.104	-0.104	0.000	0.000	0.000	0.000
163	A	171	THR	0	0.015	-0.005	26.191	0.002	0.002	0.000	0.000	0.000	0.000
164	A	172	THR	0	-0.063	-0.028	29.169	0.005	0.005	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.077	0.039	27.728	0.002	0.002	0.000	0.000	0.000	0.000
166	A	174	TYR	0	-0.095	-0.047	28.803	0.008	0.008	0.000	0.000	0.000	0.000
167	A	175	MET	0	-0.068	0.011	25.634	0.012	0.012	0.000	0.000	0.000	0.000
168	A	176	LEU	0	0.009	0.004	26.168	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	177	PRO	0	0.054	0.019	20.948	0.002	0.002	0.000	0.000	0.000	0.000
170	A	178	TRP	0	0.029	0.000	21.146	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	179	GLN	0	0.032	0.040	22.205	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	180	TYR	0	0.021	-0.042	19.336	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	181	GLY	0	-0.016	-0.027	18.811	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	182	GLU	-1	-0.944	-0.991	19.283	0.000	0.000	0.000	0.000	0.000	0.000
175	A	183	ARG	1	0.749	0.901	21.775	0.087	0.087	0.000	0.000	0.000	0.000
176	A	184	ILE	0	-0.024	-0.013	16.296	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	185	LYS	1	0.960	0.989	17.799	-0.080	-0.080	0.000	0.000	0.000	0.000
178	A	186	TYR	0	0.014	0.024	18.716	0.010	0.010	0.000	0.000	0.000	0.000
179	A	187	LEU	0	0.017	0.003	20.590	0.006	0.006	0.000	0.000	0.000	0.000
180	A	188	MET	0	-0.077	-0.042	14.242	-0.026	-0.026	0.000	0.000	0.000	0.000
181	A	189	ASP	-1	-0.912	-0.961	18.386	0.048	0.048	0.000	0.000	0.000	0.000
182	A	190	ASN	0	-0.109	-0.066	20.758	0.021	0.021	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.068	0.003	21.378	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	192	SER	0	-0.037	-0.071	21.983	0.009	0.009	0.000	0.000	0.000	0.000
185	A	193	ASN	0	-0.025	-0.032	21.540	0.013	0.013	0.000	0.000	0.000	0.000
186	A	194	ILE	0	0.005	0.000	17.370	-0.031	-0.031	0.000	0.000	0.000	0.000
187	A	195	ASP	-1	-0.892	-0.935	15.947	-0.126	-0.126	0.000	0.000	0.000	0.000
188	A	196	LYS	1	0.796	0.902	16.011	0.099	0.099	0.000	0.000	0.000	0.000
189	A	197	ALA	0	0.019	0.003	17.189	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	198	ILE	0	-0.046	0.000	13.489	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	199	LEU	0	0.069	0.033	15.692	0.035	0.035	0.000	0.000	0.000	0.000
192	A	200	SER	0	-0.027	-0.024	15.745	-0.096	-0.096	0.000	0.000	0.000	0.000
193	A	201	ALA	0	0.000	-0.003	16.982	0.052	0.052	0.000	0.000	0.000	0.000
194	A	202	HIS	0	0.009	-0.001	18.603	-0.035	-0.035	0.000	0.000	0.000	0.000
195	A	203	CYS	0	-0.014	0.004	20.145	0.031	0.031	0.000	0.000	0.000	0.000
196	A	204	HIS	0	0.005	0.018	23.153	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	205	ASN	0	0.035	0.014	25.557	0.007	0.007	0.000	0.000	0.000	0.000
198	A	206	ASP	-1	-0.777	-0.863	27.054	-0.103	-0.103	0.000	0.000	0.000	0.000
199	A	207	LEU	0	-0.023	-0.011	28.896	0.009	0.009	0.000	0.000	0.000	0.000
200	A	208	GLY	0	-0.046	-0.019	27.462	0.006	0.006	0.000	0.000	0.000	0.000
201	A	209	LEU	0	-0.033	-0.020	24.289	0.004	0.004	0.000	0.000	0.000	0.000
202	A	210	ALA	0	0.060	0.025	22.640	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	211	THR	0	-0.015	-0.038	17.765	-0.031	-0.031	0.000	0.000	0.000	0.000
204	A	212	ALA	0	-0.008	-0.016	18.033	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	213	ASN	0	0.036	0.016	18.875	0.017	0.017	0.000	0.000	0.000	0.000
206	A	214	SER	0	0.033	0.005	16.573	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.017	-0.010	13.372	-0.046	-0.046	0.000	0.000	0.000	0.000
208	A	216	ALA	0	-0.004	0.013	14.243	0.013	0.013	0.000	0.000	0.000	0.000
209	A	217	ALA	0	0.034	0.024	15.835	0.021	0.021	0.000	0.000	0.000	0.000
210	A	218	LEU	0	-0.055	-0.029	10.850	-0.022	-0.022	0.000	0.000	0.000	0.000
211	A	219	GLN	0	-0.036	-0.027	11.106	0.017	0.017	0.000	0.000	0.000	0.000
212	A	220	ASN	0	-0.077	-0.042	12.312	0.105	0.105	0.000	0.000	0.000	0.000
213	A	221	GLY	0	-0.012	0.004	11.881	0.042	0.042	0.000	0.000	0.000	0.000
214	A	222	ALA	0	-0.003	0.016	12.622	-0.088	-0.088	0.000	0.000	0.000	0.000
215	A	223	ARG	1	0.914	0.935	8.845	1.005	1.005	0.000	0.000	0.000	0.000
216	A	224	GLN	0	-0.016	-0.016	11.618	-0.207	-0.207	0.000	0.000	0.000	0.000
217	A	225	VAL	0	0.019	0.009	13.280	0.079	0.079	0.000	0.000	0.000	0.000
218	A	226	GLU	-1	-0.918	-0.941	15.872	-0.315	-0.315	0.000	0.000	0.000	0.000
219	A	227	CYS	0	-0.092	-0.037	17.926	0.008	0.008	0.000	0.000	0.000	0.000
220	A	228	THR	0	0.002	0.002	20.694	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	229	ILE	0	0.059	0.024	22.669	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	230	ASN	0	-0.082	-0.064	23.619	0.029	0.029	0.000	0.000	0.000	0.000
223	A	231	GLY	0	0.037	0.019	23.929	0.016	0.016	0.000	0.000	0.000	0.000
224	A	232	ILE	0	-0.033	0.001	24.989	0.016	0.016	0.000	0.000	0.000	0.000
225	A	233	GLY	0	0.026	-0.002	27.489	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	234	GLU	-1	-0.955	-0.963	29.902	-0.113	-0.113	0.000	0.000	0.000	0.000
227	A	235	ARG	1	0.777	0.863	31.026	0.110	0.110	0.000	0.000	0.000	0.000
228	A	236	ALA	0	-0.002	0.005	31.084	0.003	0.003	0.000	0.000	0.000	0.000
229	A	237	GLY	0	0.019	0.029	28.707	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	238	ASN	0	-0.037	-0.026	24.140	0.003	0.003	0.000	0.000	0.000	0.000
231	A	239	THR	0	0.023	0.002	18.784	0.005	0.005	0.000	0.000	0.000	0.000
232	A	240	ALA	0	0.067	0.026	21.588	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	241	LEU	0	0.006	0.001	16.697	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	242	GLU	-1	-0.771	-0.902	17.221	-0.306	-0.306	0.000	0.000	0.000	0.000
235	A	243	GLU	-1	-0.888	-0.920	17.648	-0.191	-0.191	0.000	0.000	0.000	0.000
236	A	244	VAL	0	0.023	0.009	13.771	0.001	0.001	0.000	0.000	0.000	0.000
237	A	245	VAL	0	0.004	0.007	12.731	-0.035	-0.035	0.000	0.000	0.000	0.000
238	A	246	MET	0	-0.010	-0.009	12.624	-0.047	-0.047	0.000	0.000	0.000	0.000
239	A	247	ALA	0	-0.015	-0.003	14.521	0.041	0.041	0.000	0.000	0.000	0.000
240	A	248	MET	0	-0.009	-0.021	9.179	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	249	GLU	-1	-0.862	-0.936	9.401	-0.684	-0.684	0.000	0.000	0.000	0.000
242	A	250	CYS	0	-0.108	-0.056	10.698	0.094	0.094	0.000	0.000	0.000	0.000
243	A	251	HIS	0	-0.023	-0.005	11.332	0.110	0.110	0.000	0.000	0.000	0.000
244	A	252	LYS	1	0.888	0.963	6.391	0.413	0.413	0.000	0.000	0.000	0.000
245	A	253	GLU	-1	-0.948	-0.972	6.901	0.872	0.872	0.000	0.000	0.000	0.000
246	A	254	THR	0	-0.035	-0.012	8.474	0.214	0.214	0.000	0.000	0.000	0.000
247	A	255	LEU	0	-0.033	-0.013	8.296	0.091	0.091	0.000	0.000	0.000	0.000
248	A	256	GLY	0	0.012	0.021	4.441	0.117	0.155	-0.001	-0.017	-0.020	0.000
249	A	257	LEU	0	-0.061	-0.050	3.467	-1.360	-0.582	0.081	-0.505	-0.354	-0.003
250	A	258	GLU	-1	-0.917	-0.957	2.841	-11.183	-8.948	0.783	-1.672	-1.345	-0.016
251	A	259	THR	0	0.083	0.015	5.262	0.160	0.139	-0.001	-0.001	0.022	0.000
252	A	260	GLY	0	-0.076	-0.017	8.783	0.144	0.144	0.000	0.000	0.000	0.000
253	A	261	ILE	0	0.034	0.020	10.693	0.169	0.169	0.000	0.000	0.000	0.000
254	A	262	ASN	0	-0.057	-0.034	12.677	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	263	HIS	0	0.065	0.003	10.532	0.106	0.106	0.000	0.000	0.000	0.000
256	A	264	LYS	1	0.944	0.986	15.736	0.318	0.318	0.000	0.000	0.000	0.000
257	A	265	LYS	1	0.787	0.871	18.922	0.346	0.346	0.000	0.000	0.000	0.000
258	A	266	LEU	0	0.071	0.027	16.696	0.009	0.009	0.000	0.000	0.000	0.000
259	A	267	VAL	0	0.059	0.027	19.941	0.015	0.015	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.029	-0.007	22.844	0.012	0.012	0.000	0.000	0.000	0.000
261	A	269	ILE	0	0.011	0.010	21.191	0.014	0.014	0.000	0.000	0.000	0.000
262	A	270	SER	0	0.006	0.010	22.816	0.014	0.014	0.000	0.000	0.000	0.000
263	A	271	HIS	0	-0.042	-0.030	24.641	0.024	0.024	0.000	0.000	0.000	0.000
264	A	272	LEU	0	-0.021	0.001	27.539	0.012	0.012	0.000	0.000	0.000	0.000
265	A	273	VAL	0	0.042	0.014	25.770	0.012	0.012	0.000	0.000	0.000	0.000
266	A	274	SER	0	0.028	-0.001	28.253	0.015	0.015	0.000	0.000	0.000	0.000
267	A	275	THR	0	-0.032	-0.010	29.820	0.015	0.015	0.000	0.000	0.000	0.000
268	A	276	LEU	0	-0.078	-0.027	31.668	0.010	0.010	0.000	0.000	0.000	0.000
269	A	277	MET	0	-0.077	-0.046	30.080	0.004	0.004	0.000	0.000	0.000	0.000
270	A	278	ARG	1	0.871	0.946	33.354	0.117	0.117	0.000	0.000	0.000	0.000
271	A	279	MET	0	0.001	0.035	28.070	0.008	0.008	0.000	0.000	0.000	0.000

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