FMO DATABASE

FMODB ID: YZQL2

Calculation Name: 2A6T-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A6T

Chain ID: B

ChEMBL ID:

UniProt ID: O13828

Base Structure: X-ray

Registration Date: 2023-06-21

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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2129231.238622
FMO2-HF: Nuclear repulsion	2050146.519432
FMO2-HF: Total energy	-79084.71919
FMO2-MP2: Total energy	-79311.457664

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(B:35:CYS)

Summations of interaction energy for fragment #1(B:35:CYS)

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.
-7.68	-10.882	24.104	-8.295	-12.608	-0.029

Interaction energy analysis for fragmet #1(B:35:CYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / 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	B	37	GLN	0	0.034	-0.001	3.010	-4.472	-1.923	0.135	-1.191	-1.494	0.006
4	B	38	ILE	0	0.000	0.019	1.665	0.917	-2.539	9.380	-2.861	-3.063	-0.009
5	B	39	GLU	-1	-0.865	-0.957	4.149	-2.868	-2.451	-0.001	-0.096	-0.320	0.000
6	B	40	GLN	0	-0.007	0.013	6.132	0.464	0.464	0.000	0.000	0.000	0.000
7	B	41	ALA	0	0.011	0.003	7.586	0.192	0.192	0.000	0.000	0.000	0.000
8	B	42	HIS	0	-0.047	-0.022	8.344	0.001	0.001	0.000	0.000	0.000	0.000
9	B	43	TRP	0	0.022	0.004	9.776	0.258	0.258	0.000	0.000	0.000	0.000
10	B	44	PHE	0	0.007	0.014	11.864	0.139	0.139	0.000	0.000	0.000	0.000
11	B	45	TYR	0	-0.025	-0.021	12.960	0.109	0.109	0.000	0.000	0.000	0.000
12	B	46	GLU	-1	-0.809	-0.912	13.770	-0.510	-0.510	0.000	0.000	0.000	0.000
13	B	47	ASP	-1	-0.920	-0.963	15.600	-0.481	-0.481	0.000	0.000	0.000	0.000
14	B	48	PHE	0	-0.040	-0.010	17.098	0.057	0.057	0.000	0.000	0.000	0.000
15	B	49	ILE	0	-0.002	-0.010	15.850	0.033	0.033	0.000	0.000	0.000	0.000
16	B	50	ARG	1	0.851	0.931	18.337	0.373	0.373	0.000	0.000	0.000	0.000
17	B	51	ALA	0	-0.030	0.004	20.778	0.021	0.021	0.000	0.000	0.000	0.000
18	B	52	GLN	0	-0.069	-0.030	22.832	0.027	0.027	0.000	0.000	0.000	0.000
19	B	53	ASN	0	0.018	0.008	23.299	0.009	0.009	0.000	0.000	0.000	0.000
20	B	54	ASP	-1	-0.876	-0.921	23.483	-0.216	-0.216	0.000	0.000	0.000	0.000
21	B	55	GLN	0	-0.041	-0.039	24.626	-0.010	-0.010	0.000	0.000	0.000	0.000
22	B	56	LEU	0	-0.009	-0.007	22.751	-0.020	-0.020	0.000	0.000	0.000	0.000
23	B	57	PRO	0	-0.066	-0.023	19.921	-0.022	-0.022	0.000	0.000	0.000	0.000
24	B	58	SER	0	-0.073	-0.034	17.545	0.008	0.008	0.000	0.000	0.000	0.000
25	B	59	LEU	0	-0.048	-0.058	14.726	0.042	0.042	0.000	0.000	0.000	0.000
26	B	60	GLY	0	0.058	0.036	13.834	-0.066	-0.066	0.000	0.000	0.000	0.000
27	B	61	LEU	0	0.018	0.013	6.137	0.091	0.091	0.000	0.000	0.000	0.000
28	B	62	ARG	1	0.985	0.981	9.395	0.634	0.634	0.000	0.000	0.000	0.000
29	B	63	VAL	0	-0.012	-0.007	10.591	0.070	0.070	0.000	0.000	0.000	0.000
30	B	64	PHE	0	0.002	0.013	8.224	0.085	0.085	0.000	0.000	0.000	0.000
31	B	65	SER	0	0.008	-0.015	7.085	0.086	0.086	0.000	0.000	0.000	0.000
32	B	66	ALA	0	0.008	0.017	8.946	0.117	0.117	0.000	0.000	0.000	0.000
33	B	67	LYS	1	0.860	0.936	12.017	0.469	0.469	0.000	0.000	0.000	0.000
34	B	68	LEU	0	0.000	0.022	8.465	0.085	0.085	0.000	0.000	0.000	0.000
35	B	83	GLU	-1	-0.947	-0.989	7.910	0.352	0.352	0.000	0.000	0.000	0.000
36	B	84	GLU	-1	-0.912	-0.950	9.594	0.138	0.138	0.000	0.000	0.000	0.000
37	B	85	ALA	0	0.011	-0.003	6.060	-0.081	-0.081	0.000	0.000	0.000	0.000
38	B	86	PHE	0	-0.014	-0.018	3.755	-1.022	-0.094	0.193	-0.305	-0.816	0.000
39	B	87	ASP	-1	-0.843	-0.928	4.794	-1.568	-1.562	-0.001	0.004	-0.009	0.000
40	B	88	ASP	-1	-0.850	-0.935	7.257	-0.296	-0.296	0.000	0.000	0.000	0.000
41	B	89	PHE	0	-0.056	-0.025	2.204	-4.712	-8.466	14.399	-3.817	-6.828	-0.026
42	B	90	LEU	0	-0.005	0.007	4.377	-0.408	-0.300	-0.001	-0.029	-0.078	0.000
43	B	91	ARG	1	0.845	0.921	6.032	0.497	0.497	0.000	0.000	0.000	0.000
44	B	92	TYR	0	0.001	0.008	7.993	0.015	0.015	0.000	0.000	0.000	0.000
45	B	93	LYS	1	0.932	0.975	5.604	1.828	1.828	0.000	0.000	0.000	0.000
46	B	94	THR	0	-0.103	-0.036	8.097	0.096	0.096	0.000	0.000	0.000	0.000
47	B	95	ARG	1	0.937	0.952	10.275	0.607	0.607	0.000	0.000	0.000	0.000
48	B	96	ILE	0	-0.030	0.008	13.580	0.069	0.069	0.000	0.000	0.000	0.000
49	B	97	PRO	0	0.009	-0.002	16.182	0.007	0.007	0.000	0.000	0.000	0.000
50	B	98	VAL	0	-0.007	0.002	18.975	0.017	0.017	0.000	0.000	0.000	0.000
51	B	99	ARG	1	0.837	0.907	21.384	0.261	0.261	0.000	0.000	0.000	0.000
52	B	100	GLY	0	0.118	0.029	25.743	0.003	0.003	0.000	0.000	0.000	0.000
53	B	101	ALA	0	-0.038	-0.002	29.200	0.001	0.001	0.000	0.000	0.000	0.000
54	B	102	ILE	0	-0.050	-0.019	32.199	0.002	0.002	0.000	0.000	0.000	0.000
55	B	103	MET	0	0.010	0.013	34.915	0.005	0.005	0.000	0.000	0.000	0.000
56	B	104	LEU	0	-0.020	-0.034	38.277	0.001	0.001	0.000	0.000	0.000	0.000
57	B	105	ASP	-1	-0.842	-0.936	41.245	-0.072	-0.072	0.000	0.000	0.000	0.000
58	B	106	MET	0	0.049	0.021	44.991	0.000	0.000	0.000	0.000	0.000	0.000
59	B	107	SER	0	0.045	0.040	46.883	0.000	0.000	0.000	0.000	0.000	0.000
60	B	108	MET	0	-0.104	-0.050	42.573	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	109	GLN	0	0.021	0.009	44.001	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	110	GLN	0	-0.007	0.003	43.512	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	111	CYS	0	-0.039	-0.015	38.373	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	112	VAL	0	0.044	0.038	38.295	0.002	0.002	0.000	0.000	0.000	0.000
65	B	113	LEU	0	-0.104	-0.050	35.590	-0.008	-0.008	0.000	0.000	0.000	0.000
66	B	114	VAL	0	0.107	0.040	34.098	0.008	0.008	0.000	0.000	0.000	0.000
67	B	115	LYS	1	0.960	0.991	34.604	0.093	0.093	0.000	0.000	0.000	0.000
68	B	123	TRP	0	-0.085	-0.058	34.421	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	124	GLY	0	-0.018	-0.019	31.687	-0.007	-0.007	0.000	0.000	0.000	0.000
70	B	125	PHE	0	0.003	-0.002	31.039	0.008	0.008	0.000	0.000	0.000	0.000
71	B	126	PRO	0	0.020	0.032	30.875	-0.009	-0.009	0.000	0.000	0.000	0.000
72	B	127	LYS	1	0.914	0.947	25.331	0.214	0.214	0.000	0.000	0.000	0.000
73	B	128	GLY	0	0.068	0.054	25.128	0.001	0.001	0.000	0.000	0.000	0.000
74	B	129	LYS	1	0.887	0.933	18.523	0.338	0.338	0.000	0.000	0.000	0.000
75	B	130	ILE	0	-0.002	-0.007	19.729	0.011	0.011	0.000	0.000	0.000	0.000
76	B	131	ASP	-1	-0.906	-0.938	20.688	-0.199	-0.199	0.000	0.000	0.000	0.000
77	B	132	LYS	1	0.900	0.923	18.623	0.114	0.114	0.000	0.000	0.000	0.000
78	B	133	ASP	-1	-0.960	-0.975	21.044	-0.116	-0.116	0.000	0.000	0.000	0.000
79	B	134	GLU	-1	-0.716	-0.856	23.072	-0.154	-0.154	0.000	0.000	0.000	0.000
80	B	135	SER	0	0.005	0.001	23.691	-0.017	-0.017	0.000	0.000	0.000	0.000
81	B	136	ASP	-1	-0.914	-0.961	23.535	-0.224	-0.224	0.000	0.000	0.000	0.000
82	B	137	VAL	0	0.007	-0.022	25.768	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	138	ASP	-1	-0.849	-0.919	28.413	-0.114	-0.114	0.000	0.000	0.000	0.000
84	B	139	CYS	0	-0.033	0.035	25.245	-0.003	-0.003	0.000	0.000	0.000	0.000
85	B	140	ALA	0	-0.037	-0.034	27.277	0.002	0.002	0.000	0.000	0.000	0.000
86	B	141	ILE	0	-0.036	-0.020	29.579	0.006	0.006	0.000	0.000	0.000	0.000
87	B	142	ARG	1	0.889	0.949	25.587	0.171	0.171	0.000	0.000	0.000	0.000
88	B	143	GLU	-1	-0.850	-0.928	26.607	-0.173	-0.173	0.000	0.000	0.000	0.000
89	B	144	VAL	0	-0.031	-0.020	30.380	0.005	0.005	0.000	0.000	0.000	0.000
90	B	145	TYR	0	-0.022	0.018	33.640	0.008	0.008	0.000	0.000	0.000	0.000
91	B	146	GLU	-1	-0.890	-0.951	30.298	-0.124	-0.124	0.000	0.000	0.000	0.000
92	B	147	GLU	-1	-0.921	-0.953	30.033	-0.150	-0.150	0.000	0.000	0.000	0.000
93	B	148	THR	0	-0.133	-0.113	34.635	0.006	0.006	0.000	0.000	0.000	0.000
94	B	149	GLY	0	0.028	0.019	37.701	0.006	0.006	0.000	0.000	0.000	0.000
95	B	150	PHE	0	-0.082	-0.043	38.881	0.006	0.006	0.000	0.000	0.000	0.000
96	B	151	ASP	-1	-0.788	-0.871	38.058	-0.091	-0.091	0.000	0.000	0.000	0.000
97	B	152	CYS	0	-0.048	-0.030	35.418	0.002	0.002	0.000	0.000	0.000	0.000
98	B	153	SER	0	0.050	-0.006	36.592	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	154	SER	0	-0.061	-0.031	37.616	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	155	ARG	1	0.927	0.958	39.468	0.079	0.079	0.000	0.000	0.000	0.000
101	B	156	ILE	0	-0.040	0.008	32.195	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	157	ASN	0	0.050	0.017	35.712	0.000	0.000	0.000	0.000	0.000	0.000
103	B	158	PRO	0	0.048	0.015	31.750	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	159	ASN	0	-0.005	-0.016	31.193	-0.014	-0.014	0.000	0.000	0.000	0.000
105	B	160	GLU	-1	-0.918	-0.942	33.443	-0.107	-0.107	0.000	0.000	0.000	0.000
106	B	161	PHE	0	-0.008	-0.019	28.187	-0.005	-0.005	0.000	0.000	0.000	0.000
107	B	162	ILE	0	-0.077	-0.028	28.841	0.004	0.004	0.000	0.000	0.000	0.000
108	B	163	ASP	-1	-0.823	-0.889	23.455	-0.278	-0.278	0.000	0.000	0.000	0.000
109	B	164	MET	0	-0.027	-0.011	24.145	0.008	0.008	0.000	0.000	0.000	0.000
110	B	165	THR	0	0.000	0.014	17.483	-0.018	-0.018	0.000	0.000	0.000	0.000
111	B	166	ILE	0	0.000	-0.011	20.320	0.014	0.014	0.000	0.000	0.000	0.000
112	B	167	ARG	1	0.953	0.980	17.580	0.351	0.351	0.000	0.000	0.000	0.000
113	B	168	GLY	0	0.088	0.053	14.529	-0.057	-0.057	0.000	0.000	0.000	0.000
114	B	169	GLN	0	-0.058	-0.034	15.014	-0.034	-0.034	0.000	0.000	0.000	0.000
115	B	170	ASN	0	-0.038	-0.016	17.353	0.062	0.062	0.000	0.000	0.000	0.000
116	B	171	VAL	0	0.014	0.006	19.478	0.007	0.007	0.000	0.000	0.000	0.000
117	B	172	ARG	1	0.893	0.941	23.012	0.223	0.223	0.000	0.000	0.000	0.000
118	B	173	LEU	0	-0.056	-0.012	25.910	0.006	0.006	0.000	0.000	0.000	0.000
119	B	174	TYR	0	0.066	0.028	28.049	0.001	0.001	0.000	0.000	0.000	0.000
120	B	175	ILE	0	-0.060	-0.032	32.054	0.003	0.003	0.000	0.000	0.000	0.000
121	B	176	ILE	0	0.033	0.015	35.116	0.005	0.005	0.000	0.000	0.000	0.000
122	B	177	PRO	0	-0.034	-0.019	38.317	0.001	0.001	0.000	0.000	0.000	0.000
123	B	178	GLY	0	0.007	-0.010	41.751	0.002	0.002	0.000	0.000	0.000	0.000
124	B	179	ILE	0	-0.077	-0.019	40.794	0.003	0.003	0.000	0.000	0.000	0.000
125	B	180	SER	0	0.032	0.021	44.187	0.001	0.001	0.000	0.000	0.000	0.000
126	B	181	LEU	0	0.073	0.037	46.361	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	182	ASP	-1	-0.919	-0.943	47.990	-0.057	-0.057	0.000	0.000	0.000	0.000
128	B	183	THR	0	-0.144	-0.104	43.634	0.002	0.002	0.000	0.000	0.000	0.000
129	B	184	ARG	1	0.973	0.976	44.547	0.063	0.063	0.000	0.000	0.000	0.000
130	B	185	PHE	0	0.066	0.042	40.512	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	186	GLU	-1	-0.857	-0.926	42.537	-0.064	-0.064	0.000	0.000	0.000	0.000
132	B	187	SER	0	-0.006	0.014	41.271	0.000	0.000	0.000	0.000	0.000	0.000
133	B	188	ARG	1	0.840	0.895	43.328	0.067	0.067	0.000	0.000	0.000	0.000
134	B	189	THR	0	-0.072	-0.034	41.508	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	190	ARG	1	0.907	0.956	37.474	0.094	0.094	0.000	0.000	0.000	0.000
136	B	191	LYS	1	0.920	0.957	35.587	0.078	0.078	0.000	0.000	0.000	0.000
137	B	192	GLU	-1	-0.839	-0.921	33.215	-0.099	-0.099	0.000	0.000	0.000	0.000
138	B	193	ILE	0	0.048	0.039	32.550	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	194	SER	0	-0.057	-0.019	35.640	0.008	0.008	0.000	0.000	0.000	0.000
140	B	195	LYS	1	0.910	0.929	38.249	0.083	0.083	0.000	0.000	0.000	0.000
141	B	196	ILE	0	0.053	0.024	38.354	-0.006	-0.006	0.000	0.000	0.000	0.000
142	B	197	GLU	-1	-0.937	-0.954	40.257	-0.078	-0.078	0.000	0.000	0.000	0.000
143	B	198	TRP	0	0.060	0.033	41.119	-0.008	-0.008	0.000	0.000	0.000	0.000
144	B	199	HIS	1	0.881	0.931	40.604	0.097	0.097	0.000	0.000	0.000	0.000
145	B	200	ASN	0	0.051	0.037	42.695	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	201	LEU	0	0.021	-0.002	39.328	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	202	MET	0	-0.035	-0.032	41.747	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	203	ASP	-1	-0.845	-0.931	44.339	-0.076	-0.076	0.000	0.000	0.000	0.000
149	B	204	LEU	0	-0.042	-0.009	37.953	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	205	PRO	0	-0.007	-0.010	36.926	0.002	0.002	0.000	0.000	0.000	0.000
151	B	206	THR	0	0.021	-0.021	35.144	0.005	0.005	0.000	0.000	0.000	0.000
152	B	207	PHE	0	0.010	0.053	38.365	0.001	0.001	0.000	0.000	0.000	0.000
153	B	208	LYS	1	0.962	0.939	40.115	0.083	0.083	0.000	0.000	0.000	0.000
154	B	209	LYS	1	0.822	0.955	42.560	0.085	0.085	0.000	0.000	0.000	0.000
155	B	210	ASN	0	0.092	0.035	43.930	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	211	LYS	1	0.944	0.985	37.469	0.110	0.110	0.000	0.000	0.000	0.000
157	B	212	PRO	0	0.074	0.042	39.577	-0.006	-0.006	0.000	0.000	0.000	0.000
158	B	213	GLN	0	0.105	0.028	33.530	-0.003	-0.003	0.000	0.000	0.000	0.000
159	B	214	THR	0	0.006	0.022	37.091	0.007	0.007	0.000	0.000	0.000	0.000
160	B	215	MET	0	0.063	0.024	38.245	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	216	LYS	1	0.803	0.895	35.647	0.117	0.117	0.000	0.000	0.000	0.000
162	B	217	ASN	0	0.054	0.015	32.499	-0.012	-0.012	0.000	0.000	0.000	0.000
163	B	218	LYS	1	0.948	1.000	33.434	0.090	0.090	0.000	0.000	0.000	0.000
164	B	219	PHE	0	0.023	0.005	34.591	0.000	0.000	0.000	0.000	0.000	0.000
165	B	220	TYR	0	-0.004	-0.014	26.384	-0.006	-0.006	0.000	0.000	0.000	0.000
166	B	221	MET	0	0.028	0.018	27.742	-0.015	-0.015	0.000	0.000	0.000	0.000
167	B	222	VAL	0	0.007	0.013	29.580	-0.005	-0.005	0.000	0.000	0.000	0.000
168	B	223	ILE	0	-0.023	-0.034	32.015	0.000	0.000	0.000	0.000	0.000	0.000
169	B	224	PRO	0	0.025	0.019	27.730	0.009	0.009	0.000	0.000	0.000	0.000
170	B	225	PHE	0	0.089	0.042	26.702	0.003	0.003	0.000	0.000	0.000	0.000
171	B	226	LEU	0	-0.038	-0.006	31.642	0.010	0.010	0.000	0.000	0.000	0.000
172	B	227	ALA	0	-0.002	0.002	33.799	0.007	0.007	0.000	0.000	0.000	0.000
173	B	228	PRO	0	0.039	0.004	31.147	0.009	0.009	0.000	0.000	0.000	0.000
174	B	229	LEU	0	0.052	0.032	34.085	0.006	0.006	0.000	0.000	0.000	0.000
175	B	230	LYS	1	0.911	0.972	36.296	0.101	0.101	0.000	0.000	0.000	0.000
176	B	231	LYS	1	0.952	0.974	34.924	0.126	0.126	0.000	0.000	0.000	0.000
177	B	232	TRP	0	-0.056	-0.032	35.884	0.007	0.007	0.000	0.000	0.000	0.000
178	B	233	ILE	0	0.056	0.013	38.448	0.005	0.005	0.000	0.000	0.000	0.000
179	B	234	LYS	1	0.910	0.963	41.540	0.084	0.084	0.000	0.000	0.000	0.000
180	B	235	LYS	1	0.964	0.983	36.745	0.112	0.112	0.000	0.000	0.000	0.000
181	B	236	ARG	1	0.948	0.995	40.496	0.090	0.090	0.000	0.000	0.000	0.000
182	B	237	ASN	0	0.029	-0.004	43.690	0.005	0.005	0.000	0.000	0.000	0.000
183	B	238	ILE	0	-0.026	0.005	45.362	0.003	0.003	0.000	0.000	0.000	0.000
184	B	239	ALA	0	-0.004	-0.003	44.820	0.003	0.003	0.000	0.000	0.000	0.000
185	B	240	ASN	0	-0.023	-0.022	46.629	0.002	0.002	0.000	0.000	0.000	0.000
186	B	241	ASN	0	-0.077	-0.037	49.046	0.005	0.005	0.000	0.000	0.000	0.000
187	B	242	THR	0	-0.018	0.005	49.640	0.001	0.001	0.000	0.000	0.000	0.000
188	B	243	THR	0	0.027	0.023	52.206	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:35:CYS)