FMO DATABASE

FMODB ID: VKQZ1

Calculation Name: 2GAU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GAU

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MAW7

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptHSide
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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2677656.358955
FMO2-HF: Nuclear repulsion	2589410.356058
FMO2-HF: Total energy	-88246.002897
FMO2-MP2: Total energy	-88504.573458

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:10:LEU)

Summations of interaction energy for fragment #1(A:10:LEU)

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.
-22.123	-12.08	7.228	-5.722	-11.547	-0.027

Interaction energy analysis for fragmet #1(A:10:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.009

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	12	HIS	0	0.027	0.005	2.685	-2.840	0.333	0.604	-1.559	-2.218	-0.004
4	A	13	LEU	0	-0.072	-0.031	2.651	0.152	1.489	1.187	-0.544	-1.980	0.001
5	A	14	LEU	0	-0.016	-0.002	5.035	0.850	0.850	0.000	0.000	0.000	0.000
6	A	15	ARG	1	0.870	0.913	7.843	0.355	0.355	0.000	0.000	0.000	0.000
7	A	16	ASP	-1	-0.868	-0.921	10.151	-0.448	-0.448	0.000	0.000	0.000	0.000
8	A	17	VAL	0	0.052	0.017	10.120	0.050	0.050	0.000	0.000	0.000	0.000
9	A	18	TRP	0	0.052	0.044	5.431	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	19	SER	0	-0.078	-0.052	9.904	0.103	0.103	0.000	0.000	0.000	0.000
11	A	20	LEU	0	-0.080	-0.039	13.075	0.123	0.123	0.000	0.000	0.000	0.000
12	A	21	LEU	0	-0.045	0.002	9.732	0.056	0.056	0.000	0.000	0.000	0.000
13	A	22	ASN	0	0.006	0.004	13.011	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	23	GLU	-1	-0.815	-0.925	11.161	-1.127	-1.127	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.879	-0.926	11.486	-0.721	-0.721	0.000	0.000	0.000	0.000
16	A	25	GLU	-1	-0.844	-0.929	12.070	-0.897	-0.897	0.000	0.000	0.000	0.000
17	A	26	ARG	1	0.807	0.893	7.967	0.941	0.941	0.000	0.000	0.000	0.000
18	A	27	GLU	-1	-0.911	-0.946	7.005	-1.569	-1.569	0.000	0.000	0.000	0.000
19	A	28	LEU	0	-0.024	0.003	7.949	-0.161	-0.161	0.000	0.000	0.000	0.000
20	A	29	LEU	0	-0.037	-0.029	5.751	-0.060	-0.060	0.000	0.000	0.000	0.000
21	A	30	ASP	-1	-0.841	-0.949	2.665	-14.097	-11.337	1.465	-2.201	-2.023	-0.024
22	A	31	LYS	1	0.764	0.886	4.236	0.810	0.974	-0.001	-0.023	-0.140	0.000
23	A	32	GLU	-1	-0.821	-0.901	7.077	-0.472	-0.472	0.000	0.000	0.000	0.000
24	A	33	ILE	0	-0.097	-0.032	2.301	-0.696	0.341	1.252	-0.561	-1.728	-0.005
25	A	34	GLN	0	0.003	0.001	4.063	-0.073	0.313	0.002	-0.099	-0.289	0.000
26	A	35	PRO	0	-0.018	-0.011	2.332	-0.575	-0.494	2.143	-0.440	-1.784	0.005
27	A	36	PHE	0	0.019	0.010	4.238	-0.477	-0.387	0.001	-0.021	-0.070	0.000
28	A	37	PRO	0	-0.008	0.003	7.921	0.015	0.015	0.000	0.000	0.000	0.000
29	A	38	CYS	0	0.024	0.005	10.253	-0.148	-0.148	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.990	1.012	12.637	-0.279	-0.279	0.000	0.000	0.000	0.000
31	A	40	LYS	1	0.895	0.931	15.775	-0.221	-0.221	0.000	0.000	0.000	0.000
32	A	41	ALA	0	-0.070	-0.049	18.680	0.001	0.001	0.000	0.000	0.000	0.000
33	A	42	SER	0	-0.029	-0.004	16.142	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	43	THR	0	-0.017	-0.033	18.282	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	44	VAL	0	-0.005	0.005	13.054	0.014	0.014	0.000	0.000	0.000	0.000
36	A	45	PHE	0	0.018	0.010	15.666	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	46	SER	0	-0.042	-0.037	18.406	0.019	0.019	0.000	0.000	0.000	0.000
38	A	47	GLU	-1	-0.845	-0.937	22.191	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	48	GLY	0	0.016	-0.002	25.081	0.008	0.008	0.000	0.000	0.000	0.000
40	A	49	ASP	-1	-0.813	-0.895	20.538	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	50	ILE	0	0.036	0.012	21.720	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	51	PRO	0	-0.044	-0.030	18.814	0.005	0.005	0.000	0.000	0.000	0.000
43	A	52	ASN	0	0.035	0.026	15.952	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	53	ASN	0	-0.014	-0.011	11.318	-0.105	-0.105	0.000	0.000	0.000	0.000
45	A	54	LEU	0	0.012	0.021	12.601	0.067	0.067	0.000	0.000	0.000	0.000
46	A	55	PHE	0	-0.001	-0.006	10.513	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	56	TYR	0	0.015	0.015	7.200	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	57	LEU	0	-0.044	-0.020	8.835	0.145	0.145	0.000	0.000	0.000	0.000
49	A	58	TYR	0	0.033	0.027	6.762	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	59	GLU	-1	-0.774	-0.886	8.895	0.838	0.838	0.000	0.000	0.000	0.000
51	A	60	GLY	0	0.027	0.022	11.090	0.027	0.027	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.806	0.882	14.320	-0.226	-0.226	0.000	0.000	0.000	0.000
53	A	62	ILE	0	0.026	0.030	13.889	0.023	0.023	0.000	0.000	0.000	0.000
54	A	63	LYS	1	0.857	0.928	17.813	-0.105	-0.105	0.000	0.000	0.000	0.000
55	A	64	ILE	0	0.000	0.004	18.604	0.001	0.001	0.000	0.000	0.000	0.000
56	A	65	LEU	0	-0.054	-0.041	22.385	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	66	ARG	1	0.932	0.976	25.447	0.049	0.049	0.000	0.000	0.000	0.000
58	A	67	GLU	-1	-0.791	-0.908	28.170	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	68	GLY	0	-0.007	0.019	31.149	0.004	0.004	0.000	0.000	0.000	0.000
60	A	69	VAL	0	0.020	0.007	33.550	0.000	0.000	0.000	0.000	0.000	0.000
61	A	70	TYR	0	-0.045	-0.027	36.144	0.001	0.001	0.000	0.000	0.000	0.000
62	A	71	GLY	0	0.012	0.014	37.685	0.002	0.002	0.000	0.000	0.000	0.000
63	A	72	ARG	1	0.820	0.906	35.542	0.004	0.004	0.000	0.000	0.000	0.000
64	A	73	PHE	0	0.066	0.047	29.302	0.000	0.000	0.000	0.000	0.000	0.000
65	A	74	HIS	0	-0.019	-0.019	29.323	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	75	ILE	0	0.004	0.002	25.333	0.000	0.000	0.000	0.000	0.000	0.000
67	A	76	SER	0	-0.034	-0.025	25.125	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	77	ARG	1	0.834	0.898	18.004	0.118	0.118	0.000	0.000	0.000	0.000
69	A	78	ILE	0	-0.027	-0.016	20.608	0.013	0.013	0.000	0.000	0.000	0.000
70	A	79	VAL	0	-0.031	-0.006	15.605	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	80	LYS	1	0.916	0.948	17.242	0.101	0.101	0.000	0.000	0.000	0.000
72	A	81	PRO	0	0.007	-0.011	12.781	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	82	GLY	0	0.022	0.017	11.785	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	83	GLN	0	-0.038	-0.005	12.761	-0.045	-0.045	0.000	0.000	0.000	0.000
75	A	84	PHE	0	0.091	0.035	10.375	0.055	0.055	0.000	0.000	0.000	0.000
76	A	85	PHE	0	-0.061	-0.058	12.365	0.053	0.053	0.000	0.000	0.000	0.000
77	A	86	GLY	0	0.038	0.007	14.892	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	87	MET	0	0.004	0.020	16.134	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	88	ARG	1	0.848	0.927	17.755	0.109	0.109	0.000	0.000	0.000	0.000
80	A	89	PRO	0	-0.005	0.011	20.038	0.000	0.000	0.000	0.000	0.000	0.000
81	A	90	TYR	0	0.079	0.030	18.334	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	91	PHE	0	-0.013	-0.021	18.111	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	92	ALA	0	-0.055	-0.020	22.418	0.006	0.006	0.000	0.000	0.000	0.000
84	A	93	GLU	-1	-0.932	-0.944	24.244	-0.183	-0.183	0.000	0.000	0.000	0.000
85	A	94	GLU	-1	-0.976	-0.979	24.836	-0.100	-0.100	0.000	0.000	0.000	0.000
86	A	95	THR	0	0.015	0.000	24.400	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	96	CYS	0	-0.094	-0.046	20.953	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	97	SER	0	0.036	0.018	23.533	0.009	0.009	0.000	0.000	0.000	0.000
89	A	98	SER	0	-0.075	-0.061	23.452	0.003	0.003	0.000	0.000	0.000	0.000
90	A	99	THR	0	0.095	0.051	21.984	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	100	ALA	0	-0.047	-0.004	17.581	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	101	ILE	0	0.026	0.007	18.614	0.017	0.017	0.000	0.000	0.000	0.000
93	A	102	ALA	0	0.034	0.034	16.004	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	103	VAL	0	-0.026	-0.015	17.738	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	104	GLU	-1	-0.835	-0.907	16.451	0.211	0.211	0.000	0.000	0.000	0.000
96	A	105	ASN	0	0.006	0.001	14.516	-0.034	-0.034	0.000	0.000	0.000	0.000
97	A	106	SER	0	-0.003	-0.008	12.562	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	107	LYS	1	0.803	0.901	6.748	-0.986	-0.986	0.000	0.000	0.000	0.000
99	A	108	VAL	0	-0.007	-0.009	8.166	-0.133	-0.133	0.000	0.000	0.000	0.000
100	A	109	LEU	0	0.014	0.011	2.794	-0.749	0.266	0.575	-0.274	-1.315	0.000
101	A	110	ALA	0	-0.004	-0.005	6.108	-0.174	-0.174	0.000	0.000	0.000	0.000
102	A	111	ILE	0	0.015	-0.001	7.211	-0.228	-0.228	0.000	0.000	0.000	0.000
103	A	112	PRO	0	0.093	0.062	9.160	0.131	0.131	0.000	0.000	0.000	0.000
104	A	113	VAL	0	0.008	-0.004	12.203	-0.092	-0.092	0.000	0.000	0.000	0.000
105	A	114	GLU	-1	-0.864	-0.931	15.263	-0.408	-0.408	0.000	0.000	0.000	0.000
106	A	115	ALA	0	0.016	0.010	11.097	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	116	ILE	0	-0.047	-0.028	11.460	-0.053	-0.053	0.000	0.000	0.000	0.000
108	A	117	GLU	-1	-0.818	-0.918	14.048	-0.340	-0.340	0.000	0.000	0.000	0.000
109	A	118	ALA	0	-0.015	-0.005	15.243	0.032	0.032	0.000	0.000	0.000	0.000
110	A	119	LEU	0	0.006	0.006	10.710	0.023	0.023	0.000	0.000	0.000	0.000
111	A	120	LEU	0	-0.076	-0.046	15.399	0.047	0.047	0.000	0.000	0.000	0.000
112	A	121	LYS	1	0.822	0.903	18.443	0.395	0.395	0.000	0.000	0.000	0.000
113	A	122	GLY	0	0.019	0.033	18.965	0.043	0.043	0.000	0.000	0.000	0.000
114	A	123	ASN	0	-0.001	-0.001	16.307	0.074	0.074	0.000	0.000	0.000	0.000
115	A	124	THR	0	0.051	0.008	19.381	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	125	SER	0	-0.019	-0.014	18.678	0.046	0.046	0.000	0.000	0.000	0.000
117	A	126	PHE	0	0.039	0.029	12.660	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	127	CYS	0	0.001	0.005	17.488	0.027	0.027	0.000	0.000	0.000	0.000
119	A	128	ARG	1	0.925	0.944	20.364	0.335	0.335	0.000	0.000	0.000	0.000
120	A	129	TYR	0	-0.035	-0.001	14.474	0.031	0.031	0.000	0.000	0.000	0.000
121	A	130	PHE	0	0.056	0.008	13.475	0.058	0.058	0.000	0.000	0.000	0.000
122	A	131	LEU	0	0.014	0.021	19.190	0.044	0.044	0.000	0.000	0.000	0.000
123	A	132	LYS	1	0.951	0.980	21.490	0.283	0.283	0.000	0.000	0.000	0.000
124	A	133	ALA	0	-0.025	-0.010	18.570	0.033	0.033	0.000	0.000	0.000	0.000
125	A	134	LEU	0	0.034	0.004	20.608	0.034	0.034	0.000	0.000	0.000	0.000
126	A	135	ALA	0	0.025	0.025	22.890	0.025	0.025	0.000	0.000	0.000	0.000
127	A	136	LYS	1	0.896	0.941	22.982	0.164	0.164	0.000	0.000	0.000	0.000
128	A	137	GLU	-1	-0.818	-0.902	21.222	-0.105	-0.105	0.000	0.000	0.000	0.000
129	A	138	LEU	0	0.033	0.033	24.452	0.017	0.017	0.000	0.000	0.000	0.000
130	A	139	GLY	0	0.048	0.025	27.771	0.013	0.013	0.000	0.000	0.000	0.000
131	A	140	TYR	0	-0.123	-0.074	22.902	0.016	0.016	0.000	0.000	0.000	0.000
132	A	141	ALA	0	0.023	0.012	27.753	0.013	0.013	0.000	0.000	0.000	0.000
133	A	142	GLU	-1	-0.883	-0.940	29.394	-0.083	-0.083	0.000	0.000	0.000	0.000
134	A	143	ARG	1	0.933	0.963	29.187	0.082	0.082	0.000	0.000	0.000	0.000
135	A	144	ARG	1	0.802	0.899	28.942	0.033	0.033	0.000	0.000	0.000	0.000
136	A	145	THR	0	0.021	0.015	32.692	0.008	0.008	0.000	0.000	0.000	0.000
137	A	146	VAL	0	0.020	0.038	35.207	0.005	0.005	0.000	0.000	0.000	0.000
138	A	147	THR	0	-0.033	-0.056	34.890	0.005	0.005	0.000	0.000	0.000	0.000
139	A	148	LEU	0	-0.078	-0.055	32.688	0.006	0.006	0.000	0.000	0.000	0.000
140	A	149	THR	0	-0.039	-0.040	37.058	0.004	0.004	0.000	0.000	0.000	0.000
141	A	150	GLN	0	0.003	0.016	40.209	0.002	0.002	0.000	0.000	0.000	0.000
142	A	151	LYS	1	0.812	0.913	37.360	0.026	0.026	0.000	0.000	0.000	0.000
143	A	152	HIS	0	0.075	0.035	41.682	0.003	0.003	0.000	0.000	0.000	0.000
144	A	153	VAL	0	-0.002	-0.020	41.258	0.000	0.000	0.000	0.000	0.000	0.000
145	A	154	ARG	1	0.833	0.874	40.310	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	155	GLY	0	0.039	0.026	40.035	0.001	0.001	0.000	0.000	0.000	0.000
147	A	156	ARG	1	0.851	0.923	37.067	0.006	0.006	0.000	0.000	0.000	0.000
148	A	157	LEU	0	-0.008	0.007	34.759	0.000	0.000	0.000	0.000	0.000	0.000
149	A	158	ALA	0	0.030	0.014	35.011	0.003	0.003	0.000	0.000	0.000	0.000
150	A	159	GLU	-1	-0.822	-0.874	33.102	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	160	THR	0	-0.025	-0.026	30.440	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	161	LEU	0	-0.002	-0.007	30.205	0.003	0.003	0.000	0.000	0.000	0.000
153	A	162	LEU	0	-0.003	0.004	30.395	0.003	0.003	0.000	0.000	0.000	0.000
154	A	163	ILE	0	-0.003	0.002	26.826	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	164	LEU	0	-0.034	-0.012	25.569	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	165	LYS	1	0.923	0.955	25.525	0.008	0.008	0.000	0.000	0.000	0.000
157	A	166	GLU	-1	-0.946	-0.959	25.880	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	167	ASN	0	-0.047	-0.024	22.087	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	168	PHE	0	-0.015	-0.034	19.207	0.002	0.002	0.000	0.000	0.000	0.000
160	A	169	GLY	0	0.026	0.045	22.366	0.015	0.015	0.000	0.000	0.000	0.000
161	A	170	PHE	0	-0.058	-0.044	24.771	0.000	0.000	0.000	0.000	0.000	0.000
162	A	171	GLU	-1	-0.743	-0.842	24.108	0.152	0.152	0.000	0.000	0.000	0.000
163	A	172	ASN	0	0.019	-0.006	24.793	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	173	ASP	-1	-0.769	-0.854	27.583	0.069	0.069	0.000	0.000	0.000	0.000
165	A	174	GLY	0	0.003	0.010	29.318	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	175	ALA	0	-0.015	-0.008	30.461	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	176	THR	0	-0.110	-0.085	28.901	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	177	LEU	0	-0.031	-0.004	27.450	0.003	0.003	0.000	0.000	0.000	0.000
169	A	178	SER	0	-0.001	-0.004	22.277	0.004	0.004	0.000	0.000	0.000	0.000
170	A	179	ILE	0	-0.066	-0.036	22.485	0.015	0.015	0.000	0.000	0.000	0.000
171	A	180	TYR	0	-0.055	-0.042	23.723	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	181	LEU	0	-0.018	-0.001	24.621	0.006	0.006	0.000	0.000	0.000	0.000
173	A	182	SER	0	-0.062	-0.067	27.435	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	183	ARG	1	0.959	0.967	30.271	-0.065	-0.065	0.000	0.000	0.000	0.000
175	A	184	GLU	-1	-0.805	-0.915	31.669	0.050	0.050	0.000	0.000	0.000	0.000
176	A	185	GLU	-1	-0.791	-0.835	25.697	0.079	0.079	0.000	0.000	0.000	0.000
177	A	186	LEU	0	0.019	0.009	29.805	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	187	ALA	0	-0.015	0.005	31.724	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	188	THR	0	-0.019	-0.011	30.869	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	189	LEU	0	-0.038	-0.015	27.458	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	190	SER	0	0.017	0.003	30.929	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	191	ASN	0	-0.003	0.008	34.245	0.000	0.000	0.000	0.000	0.000	0.000
183	A	192	MET	0	-0.038	0.000	36.403	0.000	0.000	0.000	0.000	0.000	0.000
184	A	193	THR	0	0.081	0.045	37.482	0.003	0.003	0.000	0.000	0.000	0.000
185	A	194	VAL	0	0.109	0.038	36.001	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	195	SER	0	0.013	0.017	38.498	0.001	0.001	0.000	0.000	0.000	0.000
187	A	196	ASN	0	0.015	-0.011	41.687	0.002	0.002	0.000	0.000	0.000	0.000
188	A	197	ALA	0	0.070	0.054	36.861	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	198	ILE	0	-0.017	-0.017	38.181	0.001	0.001	0.000	0.000	0.000	0.000
190	A	199	ARG	1	0.949	0.989	40.200	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	200	THR	0	-0.018	-0.032	40.379	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	201	LEU	0	-0.007	-0.004	35.514	0.000	0.000	0.000	0.000	0.000	0.000
193	A	202	SER	0	0.038	0.026	39.804	0.002	0.002	0.000	0.000	0.000	0.000
194	A	203	THR	0	-0.041	-0.016	42.945	0.000	0.000	0.000	0.000	0.000	0.000
195	A	204	PHE	0	0.017	-0.004	38.226	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	205	VAL	0	0.004	0.011	40.018	0.000	0.000	0.000	0.000	0.000	0.000
197	A	206	SER	0	-0.024	-0.008	42.380	0.000	0.000	0.000	0.000	0.000	0.000
198	A	207	GLU	-1	-0.816	-0.877	44.684	0.011	0.011	0.000	0.000	0.000	0.000
199	A	208	ARG	1	0.931	0.972	43.146	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	209	MET	0	-0.030	0.000	40.336	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	210	LEU	0	-0.034	-0.023	35.500	0.001	0.001	0.000	0.000	0.000	0.000
202	A	211	ALA	0	0.034	0.018	37.038	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	212	LEU	0	-0.032	-0.021	35.587	0.002	0.002	0.000	0.000	0.000	0.000
204	A	213	ASP	-1	-0.780	-0.864	34.251	0.087	0.087	0.000	0.000	0.000	0.000
205	A	214	GLY	0	0.074	0.047	33.304	0.007	0.007	0.000	0.000	0.000	0.000
206	A	215	LYS	1	0.849	0.904	27.198	-0.111	-0.111	0.000	0.000	0.000	0.000
207	A	216	ARG	1	0.850	0.922	29.249	-0.107	-0.107	0.000	0.000	0.000	0.000
208	A	217	ILE	0	-0.007	-0.006	30.644	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	218	LYS	1	0.901	0.962	31.455	-0.066	-0.066	0.000	0.000	0.000	0.000
210	A	219	ILE	0	-0.009	-0.023	31.872	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	220	ILE	0	-0.021	-0.012	34.972	0.001	0.001	0.000	0.000	0.000	0.000
212	A	221	ASP	-1	-0.805	-0.877	38.072	0.011	0.011	0.000	0.000	0.000	0.000
213	A	222	CYS	0	0.002	-0.014	34.616	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	223	ASP	-1	-0.832	-0.911	37.117	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	224	ARG	1	0.822	0.886	39.834	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	225	LEU	0	0.019	0.013	35.164	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	226	GLN	0	0.034	0.006	35.514	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	227	LYS	1	0.962	0.989	38.335	0.005	0.005	0.000	0.000	0.000	0.000
219	A	228	THR	0	0.000	0.014	40.702	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	229	ALA	0	-0.013	-0.008	36.890	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	230	ARG	1	0.890	0.950	36.392	0.025	0.025	0.000	0.000	0.000	0.000
222	A	231	SER	0	-0.027	-0.025	40.834	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	232	GLY	0	-0.029	-0.005	42.642	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LEU)