FMO DATABASE

FMODB ID: R9LG8

Calculation Name: 5NH1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5NH1

Chain ID: A

ChEMBL ID:

UniProt ID: P57764

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	199
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2061927.203385
FMO2-HF: Nuclear repulsion	1986328.367307
FMO2-HF: Total energy	-75598.836077
FMO2-MP2: Total energy	-75816.213633

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:282:ALA)

Summations of interaction energy for fragment #1(A:282:ALA)

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.
-9.262	-4.42	0.469	-2.629	-2.682	-0.004

Interaction energy analysis for fragmet #1(A:282:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.008

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	284	THR	0	-0.027	-0.013	2.651	-1.854	1.847	0.225	-1.989	-1.937	0.002
4	A	285	GLU	-1	-0.871	-0.916	2.941	-4.911	-3.770	0.244	-0.640	-0.745	-0.006
5	A	286	ASP	-1	-0.844	-0.912	5.615	-0.274	-0.274	0.000	0.000	0.000	0.000
6	A	287	PHE	0	0.052	0.006	7.776	-0.024	-0.024	0.000	0.000	0.000	0.000
7	A	288	GLN	0	-0.063	-0.043	10.841	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	289	GLY	0	0.013	0.013	9.172	0.061	0.061	0.000	0.000	0.000	0.000
9	A	290	LEU	0	-0.028	-0.021	10.235	0.004	0.004	0.000	0.000	0.000	0.000
10	A	291	ARG	1	0.798	0.900	11.903	0.315	0.315	0.000	0.000	0.000	0.000
11	A	292	ALA	0	0.029	0.020	12.802	0.028	0.028	0.000	0.000	0.000	0.000
12	A	293	GLU	-1	-0.860	-0.921	12.763	-0.648	-0.648	0.000	0.000	0.000	0.000
13	A	294	VAL	0	0.009	0.007	14.649	0.067	0.067	0.000	0.000	0.000	0.000
14	A	295	GLU	-1	-0.913	-0.961	17.276	-0.252	-0.252	0.000	0.000	0.000	0.000
15	A	296	THR	0	-0.117	-0.063	16.718	0.054	0.054	0.000	0.000	0.000	0.000
16	A	297	ILE	0	0.005	0.018	19.594	0.038	0.038	0.000	0.000	0.000	0.000
17	A	298	SER	0	-0.007	-0.039	21.063	0.036	0.036	0.000	0.000	0.000	0.000
18	A	299	LYS	1	0.819	0.904	22.640	0.227	0.227	0.000	0.000	0.000	0.000
19	A	300	GLU	-1	-0.885	-0.937	24.433	-0.186	-0.186	0.000	0.000	0.000	0.000
20	A	301	LEU	0	0.001	0.008	25.385	0.011	0.011	0.000	0.000	0.000	0.000
21	A	302	GLU	-1	-0.945	-0.971	26.498	-0.150	-0.150	0.000	0.000	0.000	0.000
22	A	303	LEU	0	-0.115	-0.059	29.431	0.014	0.014	0.000	0.000	0.000	0.000
23	A	304	LEU	0	-0.018	0.006	30.481	0.006	0.006	0.000	0.000	0.000	0.000
24	A	305	ASP	-1	-0.939	-0.961	33.628	-0.102	-0.102	0.000	0.000	0.000	0.000
25	A	306	ARG	1	0.943	0.959	35.217	0.104	0.104	0.000	0.000	0.000	0.000
26	A	307	GLU	-1	-0.940	-0.976	37.527	-0.092	-0.092	0.000	0.000	0.000	0.000
27	A	308	LEU	0	0.005	0.003	36.190	0.000	0.000	0.000	0.000	0.000	0.000
28	A	309	CYS	0	-0.005	0.006	33.079	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	310	GLN	0	-0.023	-0.014	35.019	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	311	LEU	0	0.023	0.016	37.653	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	312	LEU	0	0.030	0.017	31.319	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	313	LEU	0	-0.024	-0.017	30.802	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	314	GLU	-1	-0.957	-0.966	34.350	-0.102	-0.102	0.000	0.000	0.000	0.000
34	A	315	GLY	0	0.012	-0.003	37.078	0.001	0.001	0.000	0.000	0.000	0.000
35	A	316	LEU	0	0.013	-0.019	30.050	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	317	GLU	-1	-0.820	-0.888	33.131	-0.121	-0.121	0.000	0.000	0.000	0.000
37	A	318	GLY	0	-0.018	-0.015	34.897	0.001	0.001	0.000	0.000	0.000	0.000
38	A	319	VAL	0	-0.030	-0.029	31.979	0.002	0.002	0.000	0.000	0.000	0.000
39	A	320	LEU	0	-0.050	-0.011	28.689	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	321	ARG	1	0.706	0.821	32.654	0.118	0.118	0.000	0.000	0.000	0.000
41	A	322	ASP	-1	-0.882	-0.944	35.364	-0.123	-0.123	0.000	0.000	0.000	0.000
42	A	323	GLN	0	-0.007	-0.012	30.829	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	324	LEU	0	-0.079	-0.045	33.964	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	325	ALA	0	-0.001	-0.005	36.138	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	326	LEU	0	0.009	0.006	28.623	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	327	ARG	1	0.873	0.933	31.090	0.178	0.178	0.000	0.000	0.000	0.000
47	A	328	ALA	0	0.006	0.004	32.816	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	329	LEU	0	0.012	0.008	31.793	0.002	0.002	0.000	0.000	0.000	0.000
49	A	330	GLU	-1	-0.922	-0.957	27.131	-0.268	-0.268	0.000	0.000	0.000	0.000
50	A	331	GLU	-1	-0.899	-0.963	30.484	-0.178	-0.178	0.000	0.000	0.000	0.000
51	A	332	ALA	0	-0.051	-0.015	32.602	0.003	0.003	0.000	0.000	0.000	0.000
52	A	333	LEU	0	-0.034	-0.022	30.344	0.005	0.005	0.000	0.000	0.000	0.000
53	A	334	GLU	-1	-0.923	-0.946	29.423	-0.207	-0.207	0.000	0.000	0.000	0.000
54	A	335	GLN	0	-0.088	-0.061	24.133	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	336	GLY	0	0.022	0.009	26.389	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	337	GLN	0	-0.092	-0.048	26.551	0.008	0.008	0.000	0.000	0.000	0.000
57	A	338	SER	0	0.034	0.016	29.526	0.010	0.010	0.000	0.000	0.000	0.000
58	A	339	LEU	0	-0.055	-0.039	32.479	0.005	0.005	0.000	0.000	0.000	0.000
59	A	340	GLY	0	-0.048	-0.021	35.253	0.010	0.010	0.000	0.000	0.000	0.000
60	A	341	PRO	0	-0.027	-0.010	37.279	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	342	VAL	0	0.005	0.010	35.355	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	343	GLU	-1	-0.964	-0.985	38.706	-0.100	-0.100	0.000	0.000	0.000	0.000
63	A	344	PRO	0	-0.019	-0.006	40.461	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	345	LEU	0	0.004	-0.002	37.397	0.001	0.001	0.000	0.000	0.000	0.000
65	A	346	ASP	-1	-0.916	-0.957	41.798	-0.094	-0.094	0.000	0.000	0.000	0.000
66	A	347	GLY	0	-0.034	-0.025	41.330	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	348	PRO	0	0.014	0.001	37.620	0.000	0.000	0.000	0.000	0.000	0.000
68	A	349	ALA	0	0.035	0.028	36.438	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	350	GLY	0	0.011	0.014	37.476	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	351	ALA	0	0.023	0.014	39.506	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	352	VAL	0	0.002	0.001	32.863	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	353	LEU	0	0.004	0.007	35.827	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	354	GLU	-1	-0.954	-0.990	36.885	-0.104	-0.104	0.000	0.000	0.000	0.000
74	A	355	CYS	0	-0.098	-0.034	36.153	0.004	0.004	0.000	0.000	0.000	0.000
75	A	356	LEU	0	-0.011	-0.009	31.994	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	357	VAL	0	-0.026	0.002	35.420	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	358	LEU	0	0.009	0.010	38.248	0.008	0.008	0.000	0.000	0.000	0.000
78	A	359	SER	0	-0.030	-0.034	40.969	0.002	0.002	0.000	0.000	0.000	0.000
79	A	360	SER	0	-0.069	-0.036	42.455	0.003	0.003	0.000	0.000	0.000	0.000
80	A	361	GLY	0	0.092	0.044	41.162	0.001	0.001	0.000	0.000	0.000	0.000
81	A	362	MET	0	-0.077	-0.023	36.990	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	363	LEU	0	0.075	0.039	32.144	0.003	0.003	0.000	0.000	0.000	0.000
83	A	364	VAL	0	0.005	0.009	33.652	0.004	0.004	0.000	0.000	0.000	0.000
84	A	365	PRO	0	-0.023	-0.007	29.225	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	366	GLU	-1	-0.880	-0.955	28.944	-0.175	-0.175	0.000	0.000	0.000	0.000
86	A	367	LEU	0	-0.009	0.003	29.509	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	368	ALA	0	0.012	-0.002	29.723	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	369	ILE	0	0.005	0.006	23.977	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	370	PRO	0	0.033	0.004	24.377	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	371	VAL	0	0.021	0.019	24.954	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	372	VAL	0	-0.003	0.006	23.767	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	373	TYR	0	-0.080	-0.048	17.273	0.002	0.002	0.000	0.000	0.000	0.000
93	A	374	LEU	0	-0.019	0.003	21.705	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	375	LEU	0	0.010	-0.001	23.957	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	376	GLY	0	0.032	0.017	21.586	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	377	ALA	0	-0.048	-0.010	19.833	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	378	LEU	0	0.039	0.004	20.798	0.005	0.005	0.000	0.000	0.000	0.000
98	A	379	THR	0	-0.073	-0.037	21.959	0.012	0.012	0.000	0.000	0.000	0.000
99	A	380	MET	0	-0.083	-0.035	16.881	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	381	LEU	0	-0.059	-0.022	21.004	0.005	0.005	0.000	0.000	0.000	0.000
101	A	382	SER	0	-0.026	-0.049	23.775	0.010	0.010	0.000	0.000	0.000	0.000
102	A	383	GLU	-1	-0.788	-0.884	27.086	-0.142	-0.142	0.000	0.000	0.000	0.000
103	A	384	THR	0	-0.069	-0.051	29.515	0.008	0.008	0.000	0.000	0.000	0.000
104	A	385	GLN	0	0.011	-0.007	22.885	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	386	HIS	0	0.002	0.000	26.377	0.017	0.017	0.000	0.000	0.000	0.000
106	A	387	LYS	1	0.896	0.934	29.582	0.136	0.136	0.000	0.000	0.000	0.000
107	A	388	LEU	0	-0.041	-0.018	29.363	0.008	0.008	0.000	0.000	0.000	0.000
108	A	389	LEU	0	-0.002	-0.004	25.484	0.004	0.004	0.000	0.000	0.000	0.000
109	A	390	ALA	0	0.013	0.016	29.942	0.003	0.003	0.000	0.000	0.000	0.000
110	A	391	GLU	-1	-0.855	-0.914	33.523	-0.101	-0.101	0.000	0.000	0.000	0.000
111	A	392	ALA	0	-0.032	-0.003	30.625	0.007	0.007	0.000	0.000	0.000	0.000
112	A	393	LEU	0	-0.011	-0.002	31.180	0.000	0.000	0.000	0.000	0.000	0.000
113	A	394	GLU	-1	-0.927	-0.951	33.752	-0.087	-0.087	0.000	0.000	0.000	0.000
114	A	395	SER	0	-0.053	-0.036	35.772	0.004	0.004	0.000	0.000	0.000	0.000
115	A	396	GLN	0	-0.068	-0.037	34.366	0.005	0.005	0.000	0.000	0.000	0.000
116	A	397	THR	0	-0.058	-0.035	33.074	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	398	LEU	0	0.016	0.008	28.245	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	399	LEU	0	0.033	0.001	27.519	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	400	GLY	0	0.012	0.027	27.184	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	401	PRO	0	0.014	-0.004	26.115	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	402	LEU	0	-0.002	0.013	21.877	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	403	GLU	-1	-0.911	-0.952	22.312	-0.123	-0.123	0.000	0.000	0.000	0.000
123	A	404	LEU	0	-0.030	0.002	22.694	0.000	0.000	0.000	0.000	0.000	0.000
124	A	405	VAL	0	0.019	-0.005	19.167	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	406	GLY	0	0.022	0.011	18.271	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	407	SER	0	-0.044	-0.033	17.870	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	408	LEU	0	-0.020	-0.018	18.759	0.013	0.013	0.000	0.000	0.000	0.000
128	A	409	LEU	0	-0.003	0.030	13.644	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	410	GLU	-1	-0.829	-0.897	13.874	-0.202	-0.202	0.000	0.000	0.000	0.000
130	A	411	GLN	0	-0.067	-0.051	14.953	0.030	0.030	0.000	0.000	0.000	0.000
131	A	412	SER	0	-0.012	-0.032	14.341	0.017	0.017	0.000	0.000	0.000	0.000
132	A	413	ALA	0	-0.027	0.022	10.304	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	414	PRO	0	-0.066	-0.035	7.781	0.065	0.065	0.000	0.000	0.000	0.000
134	A	415	TRP	0	0.078	0.014	8.223	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	416	GLN	0	-0.025	-0.018	6.655	-0.186	-0.186	0.000	0.000	0.000	0.000
136	A	417	GLU	-1	-0.944	-0.970	9.595	0.397	0.397	0.000	0.000	0.000	0.000
137	A	418	ARG	1	0.751	0.863	12.635	0.041	0.041	0.000	0.000	0.000	0.000
138	A	419	SER	0	-0.008	-0.006	15.247	0.031	0.031	0.000	0.000	0.000	0.000
139	A	420	THR	0	-0.029	-0.016	17.948	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	421	MET	0	-0.047	-0.009	17.839	0.010	0.010	0.000	0.000	0.000	0.000
141	A	422	SER	0	-0.034	-0.026	21.742	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	423	LEU	0	-0.001	0.010	22.257	0.005	0.005	0.000	0.000	0.000	0.000
143	A	424	PRO	0	0.035	0.023	24.853	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	425	PRO	0	0.047	0.015	26.174	0.001	0.001	0.000	0.000	0.000	0.000
145	A	426	GLY	0	0.055	0.031	28.312	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	427	LEU	0	-0.109	-0.058	30.565	0.004	0.004	0.000	0.000	0.000	0.000
147	A	428	LEU	0	-0.008	0.006	25.544	0.005	0.005	0.000	0.000	0.000	0.000
148	A	429	GLY	0	-0.034	-0.009	30.206	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	430	ASN	0	-0.052	-0.020	28.298	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	431	SER	0	-0.026	-0.022	31.792	0.007	0.007	0.000	0.000	0.000	0.000
151	A	432	TRP	0	-0.035	-0.037	26.319	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	433	GLY	0	0.072	0.037	32.286	0.007	0.007	0.000	0.000	0.000	0.000
153	A	434	GLU	-1	-0.964	-0.988	32.914	-0.078	-0.078	0.000	0.000	0.000	0.000
154	A	435	GLY	0	-0.036	-0.014	32.968	0.004	0.004	0.000	0.000	0.000	0.000
155	A	436	ALA	0	-0.042	-0.009	32.740	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	437	PRO	0	0.018	-0.011	31.828	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	438	ALA	0	0.039	0.013	28.460	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	439	TRP	0	-0.002	0.007	27.301	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	440	VAL	0	0.023	0.003	27.386	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	441	LEU	0	0.014	0.009	25.077	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	442	LEU	0	0.035	0.008	21.812	-0.024	-0.024	0.000	0.000	0.000	0.000
162	A	443	ASP	-1	-0.884	-0.934	23.149	-0.134	-0.134	0.000	0.000	0.000	0.000
163	A	444	GLU	-1	-0.809	-0.849	24.736	-0.176	-0.176	0.000	0.000	0.000	0.000
164	A	445	CYS	0	-0.091	-0.032	19.903	-0.030	-0.030	0.000	0.000	0.000	0.000
165	A	446	GLY	0	-0.048	-0.022	19.903	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	447	LEU	0	-0.016	-0.013	18.043	0.002	0.002	0.000	0.000	0.000	0.000
167	A	448	GLU	-1	-0.858	-0.907	21.356	-0.066	-0.066	0.000	0.000	0.000	0.000
168	A	449	LEU	0	-0.029	-0.017	23.779	0.003	0.003	0.000	0.000	0.000	0.000
169	A	450	GLY	0	0.024	0.008	26.616	0.007	0.007	0.000	0.000	0.000	0.000
170	A	451	GLU	-1	-0.841	-0.911	29.742	-0.064	-0.064	0.000	0.000	0.000	0.000
171	A	452	ASP	-1	-0.963	-0.973	32.537	-0.030	-0.030	0.000	0.000	0.000	0.000
172	A	453	THR	0	-0.077	-0.040	28.328	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	454	PRO	0	-0.086	-0.044	24.884	0.008	0.008	0.000	0.000	0.000	0.000
174	A	455	HIS	0	0.032	0.005	26.961	0.002	0.002	0.000	0.000	0.000	0.000
175	A	456	VAL	0	0.068	0.037	21.382	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	457	CYS	0	-0.061	-0.026	20.948	0.025	0.025	0.000	0.000	0.000	0.000
177	A	458	TRP	0	0.040	0.014	12.408	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	459	GLU	-1	-0.769	-0.894	16.826	-0.097	-0.097	0.000	0.000	0.000	0.000
179	A	460	PRO	0	0.001	0.010	11.888	-0.041	-0.041	0.000	0.000	0.000	0.000
180	A	461	GLN	0	-0.072	-0.042	13.509	-0.079	-0.079	0.000	0.000	0.000	0.000
181	A	462	ALA	0	0.040	0.035	16.026	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	463	GLN	0	-0.038	-0.005	7.815	0.102	0.102	0.000	0.000	0.000	0.000
183	A	464	GLY	0	0.011	0.002	13.452	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	465	ARG	1	0.881	0.943	14.545	0.285	0.285	0.000	0.000	0.000	0.000
185	A	466	MET	0	0.047	0.018	15.805	0.026	0.026	0.000	0.000	0.000	0.000
186	A	467	CYS	0	-0.043	-0.020	12.628	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	468	ALA	0	0.018	0.016	15.257	0.012	0.012	0.000	0.000	0.000	0.000
188	A	469	LEU	0	0.036	0.023	18.120	0.035	0.035	0.000	0.000	0.000	0.000
189	A	470	TYR	0	0.029	0.004	16.803	0.040	0.040	0.000	0.000	0.000	0.000
190	A	471	ALA	0	0.004	0.001	17.468	0.025	0.025	0.000	0.000	0.000	0.000
191	A	472	SER	0	0.003	-0.016	19.321	0.031	0.031	0.000	0.000	0.000	0.000
192	A	473	LEU	0	-0.021	-0.013	22.496	0.025	0.025	0.000	0.000	0.000	0.000
193	A	474	ALA	0	0.009	0.021	20.889	0.025	0.025	0.000	0.000	0.000	0.000
194	A	475	LEU	0	0.014	0.008	21.261	0.021	0.021	0.000	0.000	0.000	0.000
195	A	476	LEU	0	0.026	0.016	24.379	0.019	0.019	0.000	0.000	0.000	0.000
196	A	477	SER	0	-0.014	-0.023	25.920	0.024	0.024	0.000	0.000	0.000	0.000
197	A	478	GLY	0	-0.026	-0.006	26.276	0.015	0.015	0.000	0.000	0.000	0.000
198	A	479	LEU	0	0.003	0.009	27.266	0.010	0.010	0.000	0.000	0.000	0.000
199	A	480	SER	0	-0.094	-0.054	30.199	0.029	0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:282:ALA)