FMO DATABASE

FMODB ID: GQKL1

Calculation Name: 1BU2-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BU2

Chain ID: A

ChEMBL ID:

UniProt ID: Q01043

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	229
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2885763.191312
FMO2-HF: Nuclear repulsion	2794298.534409
FMO2-HF: Total energy	-91464.656903
FMO2-MP2: Total energy	-91728.112826

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:22:ARG )

Summations of interaction energy for fragment #1(A:22:ARG )

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.
-69.71	-62.674	6.524	-4.239	-9.32	-0.018

Interaction energy analysis for fragmet #1(A:22:ARG )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.980 / 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	24	LEU	0	0.052	0.019	2.053	-5.397	-1.659	4.938	-3.058	-5.618	-0.008
4	A	25	ASN	0	0.019	0.019	2.746	1.356	3.318	0.388	-0.515	-1.835	-0.005
5	A	26	ASN	0	0.023	0.001	4.717	3.011	3.073	0.000	-0.018	-0.043	0.000
6	A	27	LEU	0	0.002	0.011	6.348	2.849	2.849	0.000	0.000	0.000	0.000
7	A	28	LYS	1	0.924	0.946	5.162	37.682	37.682	0.000	0.000	0.000	0.000
8	A	29	LEU	0	0.013	0.003	8.238	3.009	3.009	0.000	0.000	0.000	0.000
9	A	30	ARG	1	0.936	0.980	10.648	24.360	24.360	0.000	0.000	0.000	0.000
10	A	31	GLU	-1	-0.745	-0.883	10.004	-27.032	-27.032	0.000	0.000	0.000	0.000
11	A	32	LEU	0	-0.052	-0.036	11.828	1.493	1.493	0.000	0.000	0.000	0.000
12	A	33	LEU	0	-0.055	-0.018	14.539	1.316	1.316	0.000	0.000	0.000	0.000
13	A	34	LEU	0	0.014	0.019	15.083	0.940	0.940	0.000	0.000	0.000	0.000
14	A	35	PRO	0	0.005	0.004	18.257	-0.070	-0.070	0.000	0.000	0.000	0.000
15	A	36	LYS	1	0.870	0.931	16.600	17.020	17.020	0.000	0.000	0.000	0.000
16	A	37	PHE	0	0.030	0.010	21.545	0.466	0.466	0.000	0.000	0.000	0.000
17	A	38	THR	0	-0.041	-0.010	24.287	0.178	0.178	0.000	0.000	0.000	0.000
18	A	39	SER	0	0.021	0.005	25.774	0.206	0.206	0.000	0.000	0.000	0.000
19	A	40	LEU	0	-0.028	-0.015	25.074	0.199	0.199	0.000	0.000	0.000	0.000
20	A	41	TRP	0	-0.025	-0.037	28.579	0.459	0.459	0.000	0.000	0.000	0.000
21	A	42	GLU	-1	-0.860	-0.927	31.370	-9.210	-9.210	0.000	0.000	0.000	0.000
22	A	43	ILE	0	-0.080	-0.032	33.189	0.286	0.286	0.000	0.000	0.000	0.000
23	A	44	GLN	0	-0.057	-0.032	34.230	0.445	0.445	0.000	0.000	0.000	0.000
24	A	45	THR	0	-0.012	0.000	36.892	0.140	0.140	0.000	0.000	0.000	0.000
25	A	46	GLU	-1	-0.836	-0.925	40.552	-7.161	-7.161	0.000	0.000	0.000	0.000
26	A	47	VAL	0	-0.092	-0.039	36.394	0.015	0.015	0.000	0.000	0.000	0.000
27	A	48	THR	0	0.083	0.023	36.037	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	49	VAL	0	0.041	0.014	30.517	-0.092	-0.092	0.000	0.000	0.000	0.000
29	A	50	ASP	-1	-0.844	-0.919	32.580	-8.604	-8.604	0.000	0.000	0.000	0.000
30	A	51	ASN	0	0.075	0.029	35.082	0.137	0.137	0.000	0.000	0.000	0.000
31	A	52	ARG	1	0.867	0.923	25.154	11.427	11.427	0.000	0.000	0.000	0.000
32	A	53	THR	0	0.019	0.010	30.835	-0.221	-0.221	0.000	0.000	0.000	0.000
33	A	54	ILE	0	0.016	0.038	31.885	-0.086	-0.086	0.000	0.000	0.000	0.000
34	A	55	LEU	0	0.019	0.007	32.826	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	56	LEU	0	-0.013	-0.020	26.649	-0.090	-0.090	0.000	0.000	0.000	0.000
36	A	57	THR	0	-0.005	-0.013	29.913	-0.344	-0.344	0.000	0.000	0.000	0.000
37	A	58	TRP	0	0.008	0.029	31.904	-0.126	-0.126	0.000	0.000	0.000	0.000
38	A	59	MET	0	-0.103	-0.034	29.049	0.013	0.013	0.000	0.000	0.000	0.000
39	A	60	HIS	0	-0.012	0.008	26.243	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	61	LEU	0	0.077	0.043	29.704	-0.067	-0.067	0.000	0.000	0.000	0.000
41	A	62	LEU	0	-0.030	0.004	32.275	0.117	0.117	0.000	0.000	0.000	0.000
42	A	63	CYS	0	-0.073	-0.059	27.190	-0.074	-0.074	0.000	0.000	0.000	0.000
43	A	64	GLU	-1	-0.925	-0.956	26.803	-11.242	-11.242	0.000	0.000	0.000	0.000
44	A	65	SER	0	-0.069	-0.039	29.889	0.218	0.218	0.000	0.000	0.000	0.000
45	A	66	PHE	0	-0.116	-0.067	30.630	0.282	0.282	0.000	0.000	0.000	0.000
46	A	67	GLU	-1	-0.974	-0.971	28.089	-9.530	-9.530	0.000	0.000	0.000	0.000
47	A	68	LEU	0	-0.068	-0.027	26.013	-0.165	-0.165	0.000	0.000	0.000	0.000
48	A	69	ASP	-1	-0.859	-0.946	20.581	-12.916	-12.916	0.000	0.000	0.000	0.000
49	A	70	LYS	1	0.934	0.947	19.090	13.011	13.011	0.000	0.000	0.000	0.000
50	A	71	SER	0	0.011	-0.012	17.802	-0.321	-0.321	0.000	0.000	0.000	0.000
51	A	72	VAL	0	-0.001	-0.003	19.656	-0.088	-0.088	0.000	0.000	0.000	0.000
52	A	73	PHE	0	0.093	0.042	23.241	0.059	0.059	0.000	0.000	0.000	0.000
53	A	74	PRO	0	-0.013	0.000	19.768	0.015	0.015	0.000	0.000	0.000	0.000
54	A	75	LEU	0	-0.019	0.006	20.654	-0.159	-0.159	0.000	0.000	0.000	0.000
55	A	76	SER	0	-0.015	-0.017	22.149	0.376	0.376	0.000	0.000	0.000	0.000
56	A	77	VAL	0	0.047	0.030	23.395	0.332	0.332	0.000	0.000	0.000	0.000
57	A	78	SER	0	0.000	0.002	21.395	0.216	0.216	0.000	0.000	0.000	0.000
58	A	79	ILE	0	-0.047	-0.028	23.413	0.221	0.221	0.000	0.000	0.000	0.000
59	A	80	LEU	0	0.056	0.014	26.185	0.353	0.353	0.000	0.000	0.000	0.000
60	A	81	ASP	-1	-0.782	-0.862	25.505	-11.314	-11.314	0.000	0.000	0.000	0.000
61	A	82	ARG	1	0.843	0.940	22.368	13.167	13.167	0.000	0.000	0.000	0.000
62	A	83	TYR	0	0.016	0.020	27.538	0.381	0.381	0.000	0.000	0.000	0.000
63	A	84	LEU	0	0.010	-0.003	30.853	0.328	0.328	0.000	0.000	0.000	0.000
64	A	85	CYS	0	-0.081	-0.032	28.939	0.084	0.084	0.000	0.000	0.000	0.000
65	A	86	LYS	1	0.891	0.935	29.895	10.355	10.355	0.000	0.000	0.000	0.000
66	A	87	LYS	1	0.948	0.988	33.608	8.633	8.633	0.000	0.000	0.000	0.000
67	A	88	GLN	0	0.025	0.010	35.959	-0.163	-0.163	0.000	0.000	0.000	0.000
68	A	89	GLY	0	0.048	0.033	37.825	0.052	0.052	0.000	0.000	0.000	0.000
69	A	90	THR	0	-0.012	0.020	38.723	0.122	0.122	0.000	0.000	0.000	0.000
70	A	91	LYS	1	0.911	0.937	40.277	7.573	7.573	0.000	0.000	0.000	0.000
71	A	92	LYS	1	0.835	0.908	41.313	6.922	6.922	0.000	0.000	0.000	0.000
72	A	93	THR	0	-0.022	-0.038	40.528	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	94	LEU	0	0.028	0.029	35.566	-0.145	-0.145	0.000	0.000	0.000	0.000
74	A	95	GLN	0	0.104	0.054	36.007	-0.112	-0.112	0.000	0.000	0.000	0.000
75	A	96	LYS	1	0.947	0.996	36.986	7.467	7.467	0.000	0.000	0.000	0.000
76	A	97	ILE	0	-0.019	-0.020	33.476	-0.199	-0.199	0.000	0.000	0.000	0.000
77	A	98	GLY	0	0.066	0.007	32.401	-0.285	-0.285	0.000	0.000	0.000	0.000
78	A	99	ALA	0	0.046	0.021	32.177	-0.263	-0.263	0.000	0.000	0.000	0.000
79	A	100	ALA	0	-0.028	-0.012	32.764	-0.149	-0.149	0.000	0.000	0.000	0.000
80	A	101	CYS	0	-0.077	-0.021	28.689	-0.262	-0.262	0.000	0.000	0.000	0.000
81	A	102	VAL	0	0.043	0.021	28.122	-0.439	-0.439	0.000	0.000	0.000	0.000
82	A	103	LEU	0	-0.054	-0.008	28.320	-0.164	-0.164	0.000	0.000	0.000	0.000
83	A	104	ILE	0	-0.008	-0.021	26.735	-0.209	-0.209	0.000	0.000	0.000	0.000
84	A	105	GLY	0	0.037	0.011	24.636	-0.283	-0.283	0.000	0.000	0.000	0.000
85	A	106	SER	0	-0.009	-0.013	23.888	-0.301	-0.301	0.000	0.000	0.000	0.000
86	A	107	LYS	1	0.816	0.850	25.234	9.146	9.146	0.000	0.000	0.000	0.000
87	A	108	ILE	0	-0.028	0.003	21.467	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	109	ARG	1	0.800	0.929	15.653	15.826	15.826	0.000	0.000	0.000	0.000
89	A	110	THR	0	0.001	0.002	20.441	0.003	0.003	0.000	0.000	0.000	0.000
90	A	111	VAL	0	0.053	0.022	22.406	0.196	0.196	0.000	0.000	0.000	0.000
91	A	112	LYS	1	0.873	0.931	23.754	10.083	10.083	0.000	0.000	0.000	0.000
92	A	113	PRO	0	0.028	0.045	26.010	0.175	0.175	0.000	0.000	0.000	0.000
93	A	114	MET	0	0.014	0.027	27.896	0.458	0.458	0.000	0.000	0.000	0.000
94	A	115	THR	0	0.010	-0.003	30.872	0.009	0.009	0.000	0.000	0.000	0.000
95	A	116	VAL	0	0.040	0.018	33.969	0.001	0.001	0.000	0.000	0.000	0.000
96	A	117	SER	0	0.003	-0.014	36.385	0.115	0.115	0.000	0.000	0.000	0.000
97	A	118	LYS	1	0.934	0.976	32.086	8.915	8.915	0.000	0.000	0.000	0.000
98	A	119	LEU	0	0.095	0.041	33.188	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	120	THR	0	-0.001	0.014	36.239	0.056	0.056	0.000	0.000	0.000	0.000
100	A	121	TYR	0	-0.014	-0.016	39.924	0.119	0.119	0.000	0.000	0.000	0.000
101	A	122	LEU	0	-0.029	-0.007	36.197	0.093	0.093	0.000	0.000	0.000	0.000
102	A	123	SER	0	-0.051	-0.028	37.815	0.030	0.030	0.000	0.000	0.000	0.000
103	A	124	CYS	0	-0.032	-0.031	39.697	0.140	0.140	0.000	0.000	0.000	0.000
104	A	125	ASP	-1	-0.922	-0.965	43.408	-6.742	-6.742	0.000	0.000	0.000	0.000
105	A	126	CYS	0	-0.023	0.026	41.015	0.067	0.067	0.000	0.000	0.000	0.000
106	A	127	PHE	0	0.001	-0.014	38.503	0.000	0.000	0.000	0.000	0.000	0.000
107	A	128	THR	0	-0.008	0.004	43.147	0.006	0.006	0.000	0.000	0.000	0.000
108	A	129	ASN	0	-0.015	-0.015	41.125	-0.110	-0.110	0.000	0.000	0.000	0.000
109	A	130	LEU	0	0.047	0.008	41.087	-0.133	-0.133	0.000	0.000	0.000	0.000
110	A	131	GLU	-1	-0.874	-0.944	42.308	-7.116	-7.116	0.000	0.000	0.000	0.000
111	A	132	LEU	0	0.031	0.012	36.274	-0.157	-0.157	0.000	0.000	0.000	0.000
112	A	133	ILE	0	-0.019	0.015	37.560	-0.198	-0.198	0.000	0.000	0.000	0.000
113	A	134	ASN	0	-0.025	-0.032	37.884	-0.126	-0.126	0.000	0.000	0.000	0.000
114	A	135	GLN	0	-0.007	0.009	36.116	0.062	0.062	0.000	0.000	0.000	0.000
115	A	136	GLU	-1	-0.799	-0.900	32.421	-9.292	-9.292	0.000	0.000	0.000	0.000
116	A	137	LYS	1	0.944	0.961	33.858	7.664	7.664	0.000	0.000	0.000	0.000
117	A	138	ASP	-1	-0.882	-0.924	34.867	-8.129	-8.129	0.000	0.000	0.000	0.000
118	A	139	ILE	0	-0.019	-0.016	30.245	-0.167	-0.167	0.000	0.000	0.000	0.000
119	A	140	LEU	0	-0.017	0.001	29.321	-0.317	-0.317	0.000	0.000	0.000	0.000
120	A	141	GLU	-1	-0.923	-0.962	30.901	-8.418	-8.418	0.000	0.000	0.000	0.000
121	A	142	ALA	0	-0.080	-0.041	32.666	-0.136	-0.136	0.000	0.000	0.000	0.000
122	A	143	LEU	0	-0.081	-0.050	26.374	-0.170	-0.170	0.000	0.000	0.000	0.000
123	A	144	LYS	1	0.879	0.931	27.733	9.445	9.445	0.000	0.000	0.000	0.000
124	A	145	TRP	0	-0.015	-0.020	28.157	-0.194	-0.194	0.000	0.000	0.000	0.000
125	A	146	ASP	-1	-0.911	-0.922	22.422	-13.654	-13.654	0.000	0.000	0.000	0.000
126	A	147	THR	0	-0.069	-0.061	23.943	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	148	GLU	-1	-0.813	-0.898	17.596	-15.827	-15.827	0.000	0.000	0.000	0.000
128	A	149	ALA	0	-0.062	-0.037	17.695	0.045	0.045	0.000	0.000	0.000	0.000
129	A	150	VAL	0	-0.057	-0.013	11.448	-0.373	-0.373	0.000	0.000	0.000	0.000
130	A	151	LEU	0	-0.014	-0.016	14.657	0.658	0.658	0.000	0.000	0.000	0.000
131	A	152	ALA	0	0.050	0.022	13.599	-1.233	-1.233	0.000	0.000	0.000	0.000
132	A	153	THR	0	0.014	0.004	13.572	-1.151	-1.151	0.000	0.000	0.000	0.000
133	A	154	ASP	-1	-0.872	-0.926	11.464	-19.942	-19.942	0.000	0.000	0.000	0.000
134	A	155	PHE	0	-0.025	-0.031	7.097	-2.876	-2.876	0.000	0.000	0.000	0.000
135	A	156	LEU	0	0.031	0.023	9.778	-2.058	-2.058	0.000	0.000	0.000	0.000
136	A	157	ILE	0	0.061	0.034	8.473	-1.044	-1.044	0.000	0.000	0.000	0.000
137	A	158	PRO	0	-0.059	-0.037	5.674	-1.499	-1.499	0.000	0.000	0.000	0.000
138	A	159	LEU	0	-0.034	-0.029	5.569	-5.930	-5.930	0.000	0.000	0.000	0.000
139	A	160	CYS	0	0.008	0.014	7.912	1.086	1.086	0.000	0.000	0.000	0.000
140	A	161	ASN	0	-0.009	0.003	5.470	-2.136	-2.136	0.000	0.000	0.000	0.000
141	A	162	ALA	0	0.001	0.009	4.990	-0.038	-0.038	0.000	0.000	0.000	0.000
142	A	163	LEU	0	-0.016	-0.017	6.877	-0.521	-0.521	0.000	0.000	0.000	0.000
143	A	164	LYS	1	0.886	0.955	9.950	24.414	24.414	0.000	0.000	0.000	0.000
144	A	165	ILE	0	-0.002	-0.004	11.827	2.071	2.071	0.000	0.000	0.000	0.000
145	A	166	PRO	0	0.018	0.009	12.962	-0.928	-0.928	0.000	0.000	0.000	0.000
146	A	167	GLU	-1	-0.936	-0.967	12.664	-18.029	-18.029	0.000	0.000	0.000	0.000
147	A	168	ASP	-1	-0.911	-0.959	15.133	-13.935	-13.935	0.000	0.000	0.000	0.000
148	A	169	LEU	0	-0.028	-0.026	17.650	0.597	0.597	0.000	0.000	0.000	0.000
149	A	170	TRP	0	0.015	0.002	9.225	-0.482	-0.482	0.000	0.000	0.000	0.000
150	A	171	PRO	0	-0.006	-0.002	16.139	-0.060	-0.060	0.000	0.000	0.000	0.000
151	A	172	GLN	0	0.032	0.015	18.847	0.380	0.380	0.000	0.000	0.000	0.000
152	A	173	LEU	0	0.007	0.013	15.151	0.152	0.152	0.000	0.000	0.000	0.000
153	A	174	TYR	0	0.005	-0.014	14.468	-0.219	-0.219	0.000	0.000	0.000	0.000
154	A	175	GLU	-1	-0.824	-0.886	17.357	-12.458	-12.458	0.000	0.000	0.000	0.000
155	A	176	ALA	0	0.070	0.057	21.067	0.232	0.232	0.000	0.000	0.000	0.000
156	A	177	ALA	0	0.034	0.044	16.693	0.093	0.093	0.000	0.000	0.000	0.000
157	A	178	SER	0	-0.023	-0.040	18.280	-0.345	-0.345	0.000	0.000	0.000	0.000
158	A	179	THR	0	0.023	-0.005	19.877	0.373	0.373	0.000	0.000	0.000	0.000
159	A	180	THR	0	-0.032	-0.030	20.217	0.596	0.596	0.000	0.000	0.000	0.000
160	A	181	ILE	0	0.020	-0.004	15.710	0.242	0.242	0.000	0.000	0.000	0.000
161	A	182	CYS	0	-0.095	-0.047	19.978	0.254	0.254	0.000	0.000	0.000	0.000
162	A	183	LYS	1	0.999	1.009	22.681	11.383	11.383	0.000	0.000	0.000	0.000
163	A	184	ALA	0	-0.002	-0.004	21.281	0.326	0.326	0.000	0.000	0.000	0.000
164	A	185	LEU	0	-0.092	-0.055	19.428	0.082	0.082	0.000	0.000	0.000	0.000
165	A	186	ILE	0	-0.009	0.009	22.968	0.201	0.201	0.000	0.000	0.000	0.000
166	A	187	GLN	0	0.051	0.034	25.339	0.446	0.446	0.000	0.000	0.000	0.000
167	A	188	PRO	0	-0.067	-0.036	25.051	-0.532	-0.532	0.000	0.000	0.000	0.000
168	A	189	ASN	0	0.002	-0.002	23.992	-0.206	-0.206	0.000	0.000	0.000	0.000
169	A	190	ILE	0	0.073	0.004	19.000	-0.489	-0.489	0.000	0.000	0.000	0.000
170	A	191	ALA	0	-0.040	0.012	20.024	-0.720	-0.720	0.000	0.000	0.000	0.000
171	A	192	LEU	0	-0.011	-0.020	20.917	0.264	0.264	0.000	0.000	0.000	0.000
172	A	193	LEU	0	-0.062	0.000	16.416	-0.556	-0.556	0.000	0.000	0.000	0.000
173	A	194	SER	0	-0.028	0.007	11.747	-0.499	-0.499	0.000	0.000	0.000	0.000
174	A	195	PRO	0	0.042	-0.011	12.263	0.048	0.048	0.000	0.000	0.000	0.000
175	A	196	GLY	0	0.083	0.022	9.641	-0.144	-0.144	0.000	0.000	0.000	0.000
176	A	197	LEU	0	-0.018	-0.018	10.398	-0.081	-0.081	0.000	0.000	0.000	0.000
177	A	198	ILE	0	0.000	0.021	12.254	0.319	0.319	0.000	0.000	0.000	0.000
178	A	199	CYS	0	0.002	0.006	11.387	0.753	0.753	0.000	0.000	0.000	0.000
179	A	200	ALA	0	-0.021	0.017	10.367	0.015	0.015	0.000	0.000	0.000	0.000
180	A	201	GLY	0	0.025	-0.008	12.123	1.024	1.024	0.000	0.000	0.000	0.000
181	A	202	GLY	0	0.039	0.023	15.639	1.101	1.101	0.000	0.000	0.000	0.000
182	A	203	LEU	0	0.022	0.015	11.673	0.646	0.646	0.000	0.000	0.000	0.000
183	A	204	LEU	0	-0.071	-0.044	13.553	0.544	0.544	0.000	0.000	0.000	0.000
184	A	205	THR	0	-0.050	-0.049	16.464	0.963	0.963	0.000	0.000	0.000	0.000
185	A	206	THR	0	0.059	0.029	18.629	0.873	0.873	0.000	0.000	0.000	0.000
186	A	207	ILE	0	-0.012	-0.010	16.579	0.414	0.414	0.000	0.000	0.000	0.000
187	A	208	GLU	-1	-0.954	-0.964	19.525	-12.531	-12.531	0.000	0.000	0.000	0.000
188	A	209	THR	0	-0.046	-0.042	21.769	0.374	0.374	0.000	0.000	0.000	0.000
189	A	210	ASP	-1	-0.918	-0.930	23.126	-11.693	-11.693	0.000	0.000	0.000	0.000
190	A	211	ASN	0	-0.049	-0.017	22.039	-1.048	-1.048	0.000	0.000	0.000	0.000
191	A	212	THR	0	0.004	0.008	21.873	0.262	0.262	0.000	0.000	0.000	0.000
192	A	213	ASN	0	-0.029	-0.028	18.729	0.274	0.274	0.000	0.000	0.000	0.000
193	A	214	CYS	0	0.016	0.025	21.287	0.289	0.289	0.000	0.000	0.000	0.000
194	A	215	ARG	1	1.022	0.995	17.876	14.748	14.748	0.000	0.000	0.000	0.000
195	A	216	PRO	0	-0.002	-0.005	16.447	-0.536	-0.536	0.000	0.000	0.000	0.000
196	A	217	TRP	0	0.033	0.010	12.437	-1.229	-1.229	0.000	0.000	0.000	0.000
197	A	218	THR	0	-0.084	-0.036	11.893	-1.614	-1.614	0.000	0.000	0.000	0.000
198	A	219	CYS	0	-0.020	-0.002	12.260	0.192	0.192	0.000	0.000	0.000	0.000
199	A	220	TYR	0	0.001	0.006	8.774	-0.102	-0.102	0.000	0.000	0.000	0.000
200	A	221	LEU	0	0.039	-0.008	7.463	-4.344	-4.344	0.000	0.000	0.000	0.000
201	A	222	GLU	-1	-0.843	-0.917	7.047	-27.273	-27.273	0.000	0.000	0.000	0.000
202	A	223	ASP	-1	-0.835	-0.907	5.119	-35.716	-35.716	0.000	0.000	0.000	0.000
203	A	224	LEU	0	-0.147	-0.078	2.556	-14.722	-13.573	1.197	-0.670	-1.676	-0.004
204	A	225	SER	0	-0.104	-0.057	3.643	-0.579	-0.454	0.001	0.022	-0.148	-0.001
205	A	226	SER	0	-0.045	-0.016	5.473	3.630	3.630	0.000	0.000	0.000	0.000
206	A	227	ILE	0	-0.017	-0.001	7.433	3.507	3.507	0.000	0.000	0.000	0.000
207	A	228	LEU	0	0.023	0.042	10.823	-0.450	-0.450	0.000	0.000	0.000	0.000
208	A	229	ASN	0	0.010	-0.012	13.478	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	230	PHE	0	0.040	-0.007	14.557	0.692	0.692	0.000	0.000	0.000	0.000
210	A	231	SER	0	0.022	0.002	11.763	-0.552	-0.552	0.000	0.000	0.000	0.000
211	A	232	THR	0	-0.049	-0.008	13.831	0.347	0.347	0.000	0.000	0.000	0.000
212	A	233	ASN	0	0.026	-0.003	17.225	0.759	0.759	0.000	0.000	0.000	0.000
213	A	234	THR	0	0.035	0.034	13.841	0.895	0.895	0.000	0.000	0.000	0.000
214	A	235	VAL	0	0.033	0.035	16.023	0.486	0.486	0.000	0.000	0.000	0.000
215	A	236	ARG	1	0.866	0.930	18.359	13.951	13.951	0.000	0.000	0.000	0.000
216	A	237	THR	0	0.030	0.022	19.610	0.339	0.339	0.000	0.000	0.000	0.000
217	A	238	VAL	0	-0.021	0.001	17.427	0.321	0.321	0.000	0.000	0.000	0.000
218	A	239	LYS	1	0.868	0.908	20.654	12.959	12.959	0.000	0.000	0.000	0.000
219	A	240	ASP	-1	-0.882	-0.899	22.926	-10.703	-10.703	0.000	0.000	0.000	0.000
220	A	241	GLN	0	-0.019	-0.049	23.582	0.015	0.015	0.000	0.000	0.000	0.000
221	A	242	VAL	0	-0.017	-0.018	23.495	0.360	0.360	0.000	0.000	0.000	0.000
222	A	243	SER	0	-0.111	-0.043	25.569	0.259	0.259	0.000	0.000	0.000	0.000
223	A	244	GLU	-1	-0.916	-0.954	28.316	-9.461	-9.461	0.000	0.000	0.000	0.000
224	A	245	ALA	0	-0.049	-0.027	29.298	0.069	0.069	0.000	0.000	0.000	0.000
225	A	246	PHE	0	-0.007	-0.001	31.151	0.266	0.266	0.000	0.000	0.000	0.000
226	A	247	SER	0	0.005	-0.011	34.946	0.043	0.043	0.000	0.000	0.000	0.000
227	A	248	LEU	0	-0.064	-0.039	35.962	0.142	0.142	0.000	0.000	0.000	0.000
228	A	249	TYR	0	-0.070	-0.028	34.918	0.213	0.213	0.000	0.000	0.000	0.000
229	A	250	ASP	-2	-1.818	-1.906	36.638	-16.213	-16.213	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:ARG )