FMO DATABASE

FMODB ID: V5271

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2128681.127695
FMO2-HF: Nuclear repulsion	2049594.881034
FMO2-HF: Total energy	-79086.246661
FMO2-MP2: Total energy	-79313.024634

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.
-12.581	-7.34	14.107	-7.037	-12.311	-0.038

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 : 0.003 / q_NPA : 0.002

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	0.044	0.006	2.928	-4.796	-2.122	0.151	-1.278	-1.546	0.006
4	B	38	ILE	0	0.007	0.014	2.041	-1.287	-1.394	4.124	-1.530	-2.487	-0.004
5	B	39	GLU	-1	-0.785	-0.887	4.120	-2.829	-2.420	-0.001	-0.095	-0.314	0.000
6	B	40	GLN	0	-0.029	0.003	6.118	0.509	0.509	0.000	0.000	0.000	0.000
7	B	41	ALA	0	0.021	0.007	7.540	0.178	0.178	0.000	0.000	0.000	0.000
8	B	42	HIS	0	-0.036	-0.016	8.376	-0.027	-0.027	0.000	0.000	0.000	0.000
9	B	43	TRP	0	0.017	0.000	9.690	0.282	0.282	0.000	0.000	0.000	0.000
10	B	44	PHE	0	0.006	0.012	11.830	0.138	0.138	0.000	0.000	0.000	0.000
11	B	45	TYR	0	-0.013	-0.015	12.922	0.083	0.083	0.000	0.000	0.000	0.000
12	B	46	GLU	-1	-0.783	-0.878	13.855	-0.502	-0.502	0.000	0.000	0.000	0.000
13	B	47	ASP	-1	-0.879	-0.941	15.739	-0.458	-0.458	0.000	0.000	0.000	0.000
14	B	48	PHE	0	-0.023	0.007	17.070	0.057	0.057	0.000	0.000	0.000	0.000
15	B	49	ILE	0	0.001	-0.003	15.891	0.034	0.034	0.000	0.000	0.000	0.000
16	B	50	ARG	1	0.823	0.897	18.425	0.404	0.404	0.000	0.000	0.000	0.000
17	B	51	ALA	0	-0.032	0.004	20.746	0.021	0.021	0.000	0.000	0.000	0.000
18	B	52	GLN	0	-0.111	-0.058	21.867	0.040	0.040	0.000	0.000	0.000	0.000
19	B	53	ASN	0	0.025	-0.004	23.218	0.019	0.019	0.000	0.000	0.000	0.000
20	B	54	ASP	-1	-0.846	-0.886	23.450	-0.251	-0.251	0.000	0.000	0.000	0.000
21	B	55	GLN	0	-0.053	-0.025	24.595	-0.015	-0.015	0.000	0.000	0.000	0.000
22	B	56	LEU	0	-0.023	-0.006	22.851	-0.019	-0.019	0.000	0.000	0.000	0.000
23	B	57	PRO	0	-0.037	-0.022	19.107	-0.014	-0.014	0.000	0.000	0.000	0.000
24	B	58	SER	0	-0.070	-0.051	17.680	0.006	0.006	0.000	0.000	0.000	0.000
25	B	59	LEU	0	-0.028	-0.046	14.468	0.036	0.036	0.000	0.000	0.000	0.000
26	B	60	GLY	0	0.034	0.022	13.910	-0.066	-0.066	0.000	0.000	0.000	0.000
27	B	61	LEU	0	0.031	0.015	6.406	0.048	0.048	0.000	0.000	0.000	0.000
28	B	62	ARG	1	0.877	0.922	9.194	0.838	0.838	0.000	0.000	0.000	0.000
29	B	63	VAL	0	-0.005	-0.002	10.599	0.071	0.071	0.000	0.000	0.000	0.000
30	B	64	PHE	0	0.006	0.013	8.560	0.087	0.087	0.000	0.000	0.000	0.000
31	B	65	SER	0	0.013	-0.021	7.009	0.077	0.077	0.000	0.000	0.000	0.000
32	B	66	ALA	0	0.002	0.016	8.913	0.129	0.129	0.000	0.000	0.000	0.000
33	B	67	LYS	1	0.863	0.938	11.989	0.524	0.524	0.000	0.000	0.000	0.000
34	B	68	LEU	0	-0.003	0.021	8.150	0.084	0.084	0.000	0.000	0.000	0.000
35	B	83	GLU	-1	-0.949	-0.985	7.918	0.388	0.388	0.000	0.000	0.000	0.000
36	B	84	GLU	-1	-0.900	-0.944	9.132	-0.071	-0.071	0.000	0.000	0.000	0.000
37	B	85	ALA	0	-0.005	-0.017	6.022	-0.158	-0.158	0.000	0.000	0.000	0.000
38	B	86	PHE	0	-0.001	-0.016	2.922	-2.067	-0.968	1.213	-0.673	-1.639	0.000
39	B	87	ASP	-1	-0.699	-0.826	4.383	-2.081	-2.069	-0.001	0.000	-0.011	0.000
40	B	88	ASP	-1	-0.814	-0.923	7.030	-0.577	-0.577	0.000	0.000	0.000	0.000
41	B	89	PHE	0	-0.071	-0.035	2.413	-6.841	-5.768	8.622	-3.450	-6.244	-0.040
42	B	90	LEU	0	-0.014	0.009	4.639	-0.126	-0.045	-0.001	-0.011	-0.070	0.000
43	B	91	ARG	1	0.800	0.892	6.168	0.813	0.813	0.000	0.000	0.000	0.000
44	B	92	TYR	0	-0.012	0.000	8.346	0.078	0.078	0.000	0.000	0.000	0.000
45	B	93	LYS	1	0.834	0.903	5.537	2.488	2.488	0.000	0.000	0.000	0.000
46	B	94	THR	0	-0.109	-0.055	8.723	0.127	0.127	0.000	0.000	0.000	0.000
47	B	95	ARG	1	0.889	0.925	10.722	0.702	0.702	0.000	0.000	0.000	0.000
48	B	96	ILE	0	-0.025	0.013	14.129	0.076	0.076	0.000	0.000	0.000	0.000
49	B	97	PRO	0	0.010	0.009	16.558	0.016	0.016	0.000	0.000	0.000	0.000
50	B	98	VAL	0	-0.004	0.005	19.365	0.019	0.019	0.000	0.000	0.000	0.000
51	B	99	ARG	1	0.842	0.916	22.019	0.317	0.317	0.000	0.000	0.000	0.000
52	B	100	GLY	0	0.108	0.033	26.139	0.004	0.004	0.000	0.000	0.000	0.000
53	B	101	ALA	0	-0.035	0.000	29.631	0.001	0.001	0.000	0.000	0.000	0.000
54	B	102	ILE	0	-0.053	-0.021	32.459	0.003	0.003	0.000	0.000	0.000	0.000
55	B	103	MET	0	0.010	0.017	35.335	0.006	0.006	0.000	0.000	0.000	0.000
56	B	104	LEU	0	-0.017	-0.035	38.696	0.002	0.002	0.000	0.000	0.000	0.000
57	B	105	ASP	-1	-0.787	-0.883	41.649	-0.083	-0.083	0.000	0.000	0.000	0.000
58	B	106	MET	0	0.050	0.032	45.398	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	107	SER	0	0.008	0.004	47.236	0.000	0.000	0.000	0.000	0.000	0.000
60	B	108	MET	0	-0.115	-0.064	43.245	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	109	GLN	0	0.029	0.016	44.315	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	110	GLN	0	-0.041	-0.020	44.004	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	111	CYS	0	-0.043	-0.022	38.843	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	112	VAL	0	0.045	0.036	38.900	0.003	0.003	0.000	0.000	0.000	0.000
65	B	113	LEU	0	-0.099	-0.048	35.840	-0.009	-0.009	0.000	0.000	0.000	0.000
66	B	114	VAL	0	0.075	0.027	34.651	0.009	0.009	0.000	0.000	0.000	0.000
67	B	115	LYS	1	0.972	1.004	34.925	0.105	0.105	0.000	0.000	0.000	0.000
68	B	123	TRP	0	-0.092	-0.054	34.735	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	124	GLY	0	-0.013	-0.021	32.207	-0.008	-0.008	0.000	0.000	0.000	0.000
70	B	125	PHE	0	0.026	0.010	31.567	0.008	0.008	0.000	0.000	0.000	0.000
71	B	126	PRO	0	0.026	0.032	31.425	-0.011	-0.011	0.000	0.000	0.000	0.000
72	B	127	LYS	1	0.838	0.905	27.009	0.220	0.220	0.000	0.000	0.000	0.000
73	B	128	GLY	0	0.044	0.033	25.681	0.003	0.003	0.000	0.000	0.000	0.000
74	B	129	LYS	1	0.901	0.944	18.630	0.408	0.408	0.000	0.000	0.000	0.000
75	B	130	ILE	0	-0.003	-0.019	20.125	0.013	0.013	0.000	0.000	0.000	0.000
76	B	131	ASP	-1	-0.881	-0.936	21.105	-0.259	-0.259	0.000	0.000	0.000	0.000
77	B	132	LYS	1	0.769	0.852	18.920	0.197	0.197	0.000	0.000	0.000	0.000
78	B	133	ASP	-1	-0.876	-0.924	21.261	-0.185	-0.185	0.000	0.000	0.000	0.000
79	B	134	GLU	-1	-0.719	-0.840	23.284	-0.200	-0.200	0.000	0.000	0.000	0.000
80	B	135	SER	0	-0.034	-0.042	23.881	-0.021	-0.021	0.000	0.000	0.000	0.000
81	B	136	ASP	-1	-0.850	-0.929	23.915	-0.278	-0.278	0.000	0.000	0.000	0.000
82	B	137	VAL	0	0.002	-0.021	25.991	0.000	0.000	0.000	0.000	0.000	0.000
83	B	138	ASP	-1	-0.806	-0.882	28.620	-0.153	-0.153	0.000	0.000	0.000	0.000
84	B	139	CYS	0	-0.023	0.042	25.587	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	140	ALA	0	-0.030	-0.025	27.626	0.003	0.003	0.000	0.000	0.000	0.000
86	B	141	ILE	0	-0.036	-0.025	29.951	0.008	0.008	0.000	0.000	0.000	0.000
87	B	142	ARG	1	0.795	0.867	26.431	0.208	0.208	0.000	0.000	0.000	0.000
88	B	143	GLU	-1	-0.834	-0.900	26.781	-0.217	-0.217	0.000	0.000	0.000	0.000
89	B	144	VAL	0	-0.013	-0.018	30.858	0.007	0.007	0.000	0.000	0.000	0.000
90	B	145	TYR	0	-0.019	0.019	34.110	0.010	0.010	0.000	0.000	0.000	0.000
91	B	146	GLU	-1	-0.839	-0.912	30.699	-0.158	-0.158	0.000	0.000	0.000	0.000
92	B	147	GLU	-1	-0.859	-0.917	31.610	-0.174	-0.174	0.000	0.000	0.000	0.000
93	B	148	THR	0	-0.124	-0.113	35.196	0.008	0.008	0.000	0.000	0.000	0.000
94	B	149	GLY	0	0.028	0.019	38.217	0.007	0.007	0.000	0.000	0.000	0.000
95	B	150	PHE	0	-0.073	-0.040	39.373	0.007	0.007	0.000	0.000	0.000	0.000
96	B	151	ASP	-1	-0.787	-0.869	38.494	-0.116	-0.116	0.000	0.000	0.000	0.000
97	B	152	CYS	0	-0.060	-0.029	36.026	0.002	0.002	0.000	0.000	0.000	0.000
98	B	153	SER	0	0.057	-0.010	36.874	-0.004	-0.004	0.000	0.000	0.000	0.000
99	B	154	SER	0	-0.046	-0.020	37.902	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	155	ARG	1	0.864	0.919	39.761	0.098	0.098	0.000	0.000	0.000	0.000
101	B	156	ILE	0	-0.032	0.016	32.487	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	157	ASN	0	0.063	0.028	35.936	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	158	PRO	0	0.043	0.015	31.700	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	159	ASN	0	-0.024	-0.029	31.325	-0.014	-0.014	0.000	0.000	0.000	0.000
105	B	160	GLU	-1	-0.837	-0.888	33.555	-0.126	-0.126	0.000	0.000	0.000	0.000
106	B	161	PHE	0	0.006	-0.012	27.910	-0.005	-0.005	0.000	0.000	0.000	0.000
107	B	162	ILE	0	-0.062	-0.020	29.000	0.005	0.005	0.000	0.000	0.000	0.000
108	B	163	ASP	-1	-0.821	-0.884	23.649	-0.326	-0.326	0.000	0.000	0.000	0.000
109	B	164	MET	0	-0.021	-0.009	24.116	0.010	0.010	0.000	0.000	0.000	0.000
110	B	165	THR	0	0.005	0.014	17.466	-0.023	-0.023	0.000	0.000	0.000	0.000
111	B	166	ILE	0	-0.008	-0.010	20.497	0.018	0.018	0.000	0.000	0.000	0.000
112	B	167	ARG	1	0.912	0.952	16.990	0.398	0.398	0.000	0.000	0.000	0.000
113	B	168	GLY	0	0.080	0.046	14.538	-0.062	-0.062	0.000	0.000	0.000	0.000
114	B	169	GLN	0	-0.042	-0.028	15.372	-0.038	-0.038	0.000	0.000	0.000	0.000
115	B	170	ASN	0	-0.026	-0.014	17.810	0.062	0.062	0.000	0.000	0.000	0.000
116	B	171	VAL	0	0.018	0.006	19.829	0.005	0.005	0.000	0.000	0.000	0.000
117	B	172	ARG	1	0.822	0.901	23.404	0.280	0.280	0.000	0.000	0.000	0.000
118	B	173	LEU	0	-0.047	-0.015	26.235	0.007	0.007	0.000	0.000	0.000	0.000
119	B	174	TYR	0	0.063	0.025	28.388	0.003	0.003	0.000	0.000	0.000	0.000
120	B	175	ILE	0	-0.057	-0.026	32.363	0.004	0.004	0.000	0.000	0.000	0.000
121	B	176	ILE	0	0.012	0.006	35.407	0.005	0.005	0.000	0.000	0.000	0.000
122	B	177	PRO	0	-0.025	-0.010	38.643	0.002	0.002	0.000	0.000	0.000	0.000
123	B	178	GLY	0	0.036	-0.002	42.087	0.001	0.001	0.000	0.000	0.000	0.000
124	B	179	ILE	0	-0.063	-0.010	41.124	0.003	0.003	0.000	0.000	0.000	0.000
125	B	180	SER	0	0.057	0.030	44.580	0.001	0.001	0.000	0.000	0.000	0.000
126	B	181	LEU	0	0.051	0.016	46.816	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	182	ASP	-1	-0.918	-0.944	48.463	-0.069	-0.069	0.000	0.000	0.000	0.000
128	B	183	THR	0	-0.120	-0.078	43.882	0.001	0.001	0.000	0.000	0.000	0.000
129	B	184	ARG	1	0.905	0.922	45.237	0.078	0.078	0.000	0.000	0.000	0.000
130	B	185	PHE	0	0.076	0.046	41.183	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	186	GLU	-1	-0.807	-0.875	43.105	-0.080	-0.080	0.000	0.000	0.000	0.000
132	B	187	SER	0	0.000	0.017	41.648	0.000	0.000	0.000	0.000	0.000	0.000
133	B	188	ARG	1	0.857	0.906	43.781	0.083	0.083	0.000	0.000	0.000	0.000
134	B	189	THR	0	-0.057	-0.023	41.835	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	190	ARG	1	0.890	0.941	38.059	0.113	0.113	0.000	0.000	0.000	0.000
136	B	191	LYS	1	0.916	0.960	35.573	0.096	0.096	0.000	0.000	0.000	0.000
137	B	192	GLU	-1	-0.829	-0.920	33.603	-0.119	-0.119	0.000	0.000	0.000	0.000
138	B	193	ILE	0	0.031	0.037	32.851	-0.006	-0.006	0.000	0.000	0.000	0.000
139	B	194	SER	0	-0.047	-0.019	36.096	0.009	0.009	0.000	0.000	0.000	0.000
140	B	195	LYS	1	0.881	0.911	38.675	0.096	0.096	0.000	0.000	0.000	0.000
141	B	196	ILE	0	0.044	0.020	38.816	-0.006	-0.006	0.000	0.000	0.000	0.000
142	B	197	GLU	-1	-0.915	-0.947	40.858	-0.093	-0.093	0.000	0.000	0.000	0.000
143	B	198	TRP	0	0.031	0.025	41.684	-0.009	-0.009	0.000	0.000	0.000	0.000
144	B	199	HIS	1	0.887	0.932	40.942	0.111	0.111	0.000	0.000	0.000	0.000
145	B	200	ASN	0	0.056	0.030	43.162	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	201	LEU	0	0.024	-0.003	39.638	-0.003	-0.003	0.000	0.000	0.000	0.000
147	B	202	MET	0	-0.037	-0.032	41.838	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	203	ASP	-1	-0.831	-0.915	44.378	-0.086	-0.086	0.000	0.000	0.000	0.000
149	B	204	LEU	0	-0.042	-0.006	38.222	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	205	PRO	0	0.004	-0.002	37.213	0.002	0.002	0.000	0.000	0.000	0.000
151	B	206	THR	0	0.022	-0.014	35.054	0.006	0.006	0.000	0.000	0.000	0.000
152	B	207	PHE	0	0.025	0.056	38.363	0.002	0.002	0.000	0.000	0.000	0.000
153	B	208	LYS	1	1.005	0.971	40.115	0.089	0.089	0.000	0.000	0.000	0.000
154	B	209	LYS	1	0.799	0.951	42.623	0.095	0.095	0.000	0.000	0.000	0.000
155	B	210	ASN	0	0.082	0.027	43.910	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	211	LYS	1	0.945	0.982	37.643	0.119	0.119	0.000	0.000	0.000	0.000
157	B	212	PRO	0	0.084	0.048	39.733	-0.006	-0.006	0.000	0.000	0.000	0.000
158	B	213	GLN	0	0.099	0.050	33.797	-0.003	-0.003	0.000	0.000	0.000	0.000
159	B	214	THR	0	0.021	0.024	37.211	0.008	0.008	0.000	0.000	0.000	0.000
160	B	215	MET	0	0.046	0.012	38.335	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	216	LYS	1	0.787	0.880	35.551	0.127	0.127	0.000	0.000	0.000	0.000
162	B	217	ASN	0	0.055	0.012	33.188	-0.008	-0.008	0.000	0.000	0.000	0.000
163	B	218	LYS	1	0.966	0.999	33.468	0.101	0.101	0.000	0.000	0.000	0.000
164	B	219	PHE	0	0.027	0.009	34.884	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	220	TYR	0	-0.006	-0.015	26.523	-0.005	-0.005	0.000	0.000	0.000	0.000
166	B	221	MET	0	0.037	0.028	28.021	-0.015	-0.015	0.000	0.000	0.000	0.000
167	B	222	VAL	0	-0.011	0.000	29.873	-0.006	-0.006	0.000	0.000	0.000	0.000
168	B	223	ILE	0	-0.015	-0.023	31.956	0.000	0.000	0.000	0.000	0.000	0.000
169	B	224	PRO	0	0.026	0.018	27.646	0.011	0.011	0.000	0.000	0.000	0.000
170	B	225	PHE	0	0.083	0.040	26.737	0.005	0.005	0.000	0.000	0.000	0.000
171	B	226	LEU	0	-0.030	-0.002	31.705	0.011	0.011	0.000	0.000	0.000	0.000
172	B	227	ALA	0	-0.013	-0.004	33.860	0.008	0.008	0.000	0.000	0.000	0.000
173	B	228	PRO	0	0.053	0.009	30.929	0.010	0.010	0.000	0.000	0.000	0.000
174	B	229	LEU	0	0.059	0.034	34.083	0.006	0.006	0.000	0.000	0.000	0.000
175	B	230	LYS	1	0.846	0.920	36.402	0.115	0.115	0.000	0.000	0.000	0.000
176	B	231	LYS	1	0.954	0.976	35.324	0.142	0.142	0.000	0.000	0.000	0.000
177	B	232	TRP	0	-0.048	-0.040	35.881	0.009	0.009	0.000	0.000	0.000	0.000
178	B	233	ILE	0	0.035	0.001	38.539	0.005	0.005	0.000	0.000	0.000	0.000
179	B	234	LYS	1	0.941	0.977	41.701	0.094	0.094	0.000	0.000	0.000	0.000
180	B	235	LYS	1	0.948	0.985	37.535	0.127	0.127	0.000	0.000	0.000	0.000
181	B	236	ARG	1	0.881	0.946	40.421	0.107	0.107	0.000	0.000	0.000	0.000
182	B	237	ASN	0	-0.006	-0.017	43.900	0.006	0.006	0.000	0.000	0.000	0.000
183	B	238	ILE	0	-0.017	0.009	45.297	0.004	0.004	0.000	0.000	0.000	0.000
184	B	239	ALA	0	-0.002	0.001	44.956	0.003	0.003	0.000	0.000	0.000	0.000
185	B	240	ASN	0	-0.027	-0.024	46.922	0.001	0.001	0.000	0.000	0.000	0.000
186	B	241	ASN	0	-0.064	-0.033	49.228	0.005	0.005	0.000	0.000	0.000	0.000
187	B	242	THR	0	-0.013	0.003	49.698	0.001	0.001	0.000	0.000	0.000	0.000
188	B	243	THR	0	0.018	0.023	52.298	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)