FMO DATABASE

FMODB ID: 6NZ2Z

Calculation Name: 1G8A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1G8A

Chain ID: A

ChEMBL ID:

UniProt ID: O57811

Base Structure: X-ray

Registration Date: 2023-06-22

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	227
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2893391.149529
FMO2-HF: Nuclear repulsion	2804440.987832
FMO2-HF: Total energy	-88950.161698
FMO2-MP2: Total energy	-89215.308734

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:MET)

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

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.
-19.779	-14.99	5.254	-5.141	-4.902	-0.048

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.007

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	GLU	-1	-0.819	-0.865	3.725	-2.282	0.127	-0.001	-1.173	-1.236	0.006
4	A	4	VAL	0	-0.002	-0.002	5.666	0.113	0.113	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.840	0.908	9.360	1.672	1.672	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.948	0.960	12.303	0.324	0.324	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.023	0.023	16.081	0.026	0.026	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.822	0.915	18.291	0.387	0.387	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.016	-0.011	21.620	0.049	0.049	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.026	0.012	21.514	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.044	0.010	21.128	0.019	0.019	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.036	-0.019	19.266	-0.033	-0.033	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.014	-0.015	14.264	0.053	0.053	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.008	-0.018	13.086	0.083	0.083	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.024	-0.004	8.773	0.052	0.052	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.024	-0.018	6.585	0.410	0.410	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.765	-0.875	4.472	-4.744	-4.595	-0.001	-0.033	-0.114	0.000
18	A	18	ASP	-1	-0.854	-0.914	2.040	-18.784	-16.628	5.257	-3.930	-3.483	-0.054
19	A	19	ASP	-1	-0.867	-0.908	4.984	-0.378	-0.303	-0.001	-0.005	-0.069	0.000
20	A	20	GLY	0	-0.078	-0.063	7.990	0.458	0.458	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.004	-0.025	7.630	0.236	0.236	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.974	-0.980	10.092	-0.603	-0.603	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.757	0.891	11.897	1.708	1.708	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.028	0.020	13.942	-0.086	-0.086	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.018	-0.016	14.922	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.033	-0.023	16.878	0.049	0.049	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.809	0.910	15.989	0.426	0.426	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.035	-0.033	18.359	0.066	0.066	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.023	-0.004	20.430	0.018	0.018	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.038	-0.020	23.468	0.032	0.032	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.020	-0.013	19.771	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.028	0.009	20.503	0.036	0.036	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.042	-0.022	21.771	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.886	0.952	20.779	0.267	0.267	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.014	0.021	22.587	0.022	0.022	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.014	-0.028	23.099	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.023	0.017	21.877	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.890	-0.940	18.980	-0.475	-0.475	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.932	0.962	15.305	0.785	0.785	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.015	-0.010	15.153	-0.048	-0.048	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.042	0.032	8.939	0.053	0.053	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.876	0.925	10.741	0.604	0.604	0.000	0.000	0.000	0.000
43	A	43	TRP	0	0.021	-0.012	5.309	0.109	0.109	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.916	-0.957	7.858	-0.347	-0.347	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.002	0.014	10.326	0.102	0.102	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.816	-0.877	13.225	-0.422	-0.422	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.805	-0.906	13.927	-0.533	-0.533	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.003	-0.017	12.605	0.055	0.055	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.827	0.895	14.592	0.382	0.382	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.036	0.012	12.876	0.042	0.042	0.000	0.000	0.000	0.000
51	A	51	TRP	0	-0.086	-0.072	16.915	0.103	0.103	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.003	-0.009	19.980	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.059	0.055	20.370	0.054	0.054	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.012	-0.006	23.148	0.032	0.032	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.903	0.954	24.674	0.415	0.415	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.025	0.004	25.064	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.893	0.943	26.403	0.233	0.233	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.018	0.021	27.491	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.037	0.024	23.611	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.003	-0.015	23.493	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.020	0.014	25.422	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.026	-0.019	21.599	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	MET	0	-0.036	-0.014	17.894	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.057	-0.031	22.022	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.013	0.013	23.981	0.027	0.027	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.060	-0.014	24.919	0.025	0.025	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.937	0.962	26.702	0.202	0.202	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.052	-0.041	28.400	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.066	0.022	26.439	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.016	-0.013	29.024	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.013	0.001	28.385	0.012	0.012	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.925	0.957	27.172	0.214	0.214	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.052	0.020	24.998	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.005	0.015	27.835	0.013	0.013	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.796	0.902	31.190	0.176	0.176	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.007	-0.024	33.250	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.012	-0.021	32.378	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.012	0.024	35.808	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	TYR	0	-0.023	-0.026	31.630	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.006	0.016	36.859	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.072	0.035	37.728	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.034	-0.018	33.561	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.006	-0.013	33.292	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.086	-0.051	33.324	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.008	-0.001	29.466	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.038	-0.047	24.135	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.004	0.030	26.385	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.066	0.049	27.574	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.027	0.006	25.087	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	HIS	1	0.835	0.911	20.203	0.526	0.526	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.042	0.017	24.584	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.024	-0.019	27.330	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.700	-0.810	21.808	-0.438	-0.438	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.077	-0.016	23.173	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.026	-0.007	24.741	0.015	0.015	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.052	0.028	26.689	0.018	0.018	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.001	-0.017	26.458	0.015	0.015	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.953	-0.965	29.114	-0.155	-0.155	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.010	0.022	31.220	0.010	0.010	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.828	0.909	32.760	0.160	0.160	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.009	0.012	30.106	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.028	0.015	34.785	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.031	-0.004	37.293	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.015	0.009	38.000	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.823	-0.928	38.041	-0.193	-0.193	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.064	0.032	41.806	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.006	0.000	43.190	0.008	0.008	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.057	0.013	43.153	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.873	0.957	42.482	0.126	0.126	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.048	0.024	38.276	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.016	0.010	38.579	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.789	0.864	38.904	0.135	0.135	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.771	-0.876	37.084	-0.153	-0.153	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.002	0.011	33.153	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.013	0.015	33.908	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.014	0.011	31.965	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.074	-0.025	28.569	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.031	-0.041	29.457	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.912	-0.940	31.895	-0.174	-0.174	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.824	-0.902	27.726	-0.233	-0.233	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.775	0.877	23.279	0.346	0.346	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.902	0.928	30.399	0.163	0.163	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.024	-0.002	28.555	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.010	-0.013	30.130	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.014	34.049	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.007	0.000	36.445	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.013	-0.008	38.941	0.009	0.009	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.019	-0.010	42.553	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.006	-0.016	45.127	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.800	-0.865	45.800	-0.120	-0.120	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.019	0.005	44.002	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.041	-0.051	45.955	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.825	0.905	49.267	0.105	0.105	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.052	0.035	47.093	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.891	-0.953	48.688	-0.099	-0.099	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.851	-0.908	50.630	-0.097	-0.097	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.017	-0.026	44.627	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.914	0.948	47.418	0.087	0.087	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.047	-0.014	48.982	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.042	-0.021	44.977	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.015	0.005	42.090	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.001	0.018	41.655	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.874	0.916	43.525	0.100	0.100	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.019	-0.012	38.681	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.841	-0.893	35.919	-0.145	-0.145	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.007	-0.012	33.453	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.030	0.034	36.715	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.027	-0.032	32.106	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.783	-0.911	35.968	-0.156	-0.156	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.811	-0.872	33.604	-0.257	-0.257	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.027	0.019	36.711	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.012	0.005	39.690	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	GLN	0	0.004	-0.010	41.433	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.052	0.022	45.138	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.016	0.013	47.382	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.004	-0.019	41.091	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.022	0.019	43.812	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.923	0.932	44.952	0.104	0.104	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.042	-0.002	43.877	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.037	0.028	39.795	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.005	0.001	43.649	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.830	-0.887	46.735	-0.105	-0.105	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.033	-0.035	43.753	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.001	-0.005	43.706	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.815	-0.850	45.053	-0.097	-0.097	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.014	-0.006	47.910	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.025	-0.034	43.461	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.045	0.014	39.772	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.875	0.933	38.808	0.142	0.142	0.000	0.000	0.000	0.000
170	A	170	ARG	1	1.009	1.001	42.910	0.089	0.089	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.026	-0.010	42.001	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	GLY	0	-0.007	0.007	38.700	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.026	-0.031	36.023	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.057	0.031	38.105	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	MET	0	-0.068	-0.031	30.437	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.056	0.032	36.050	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.014	-0.006	33.548	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.023	0.030	35.361	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.935	0.971	36.187	0.206	0.206	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.036	0.020	38.933	0.012	0.012	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.902	0.943	41.009	0.158	0.158	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.083	-0.053	41.866	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.029	-0.008	43.406	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.779	-0.879	45.788	-0.111	-0.111	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.028	-0.013	45.598	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.096	-0.067	47.140	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.851	0.930	47.575	0.115	0.115	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.855	-0.915	43.916	-0.135	-0.135	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.023	-0.001	39.812	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.760	-0.861	40.085	-0.162	-0.162	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.107	-0.060	41.892	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.030	0.021	43.569	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.038	-0.018	37.488	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.952	0.953	42.185	0.136	0.136	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.903	-0.939	44.665	-0.109	-0.109	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.049	0.021	42.416	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.869	-0.931	40.738	-0.155	-0.155	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.916	0.967	44.136	0.112	0.112	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.836	-0.914	47.227	-0.120	-0.120	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.037	-0.022	41.599	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.061	-0.049	45.693	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.972	-0.970	46.901	-0.093	-0.093	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.103	-0.084	46.091	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	PHE	0	-0.058	-0.040	42.928	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.863	-0.909	41.255	-0.127	-0.127	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.013	-0.014	39.741	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.050	-0.012	35.159	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.813	-0.911	31.055	-0.258	-0.258	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.835	0.905	35.406	0.171	0.171	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.043	-0.007	27.995	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.024	-0.001	32.192	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.007	0.001	29.356	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.892	-0.900	29.013	-0.270	-0.270	0.000	0.000	0.000	0.000
214	A	214	PRO	0	0.028	0.011	25.329	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.008	-0.023	22.122	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.852	-0.940	27.191	-0.254	-0.254	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.866	0.925	29.869	0.287	0.287	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.839	-0.906	34.126	-0.185	-0.185	0.000	0.000	0.000	0.000
219	A	219	HIS	0	-0.024	-0.024	33.778	0.012	0.012	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.005	-0.002	34.167	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.039	-0.009	30.514	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	PHE	0	0.013	0.004	33.945	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.058	-0.039	32.547	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.012	0.017	35.993	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.884	0.933	38.560	0.132	0.132	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.855	0.941	40.699	0.115	0.115	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.039	-0.039	43.645	0.006	0.006	0.000	0.000	0.000	0.000

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