FMO DATABASE

FMODB ID: 6N4VZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2060490.816101
FMO2-HF: Nuclear repulsion	1984893.256669
FMO2-HF: Total energy	-75597.559432
FMO2-MP2: Total energy	-75815.106918

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.
-10.757	-8.189	0.216	-1.201	-1.583	-0.002

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 : -0.017 / q_NPA : -0.031

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	-0.031	-0.014	2.866	-1.006	0.934	0.163	-0.823	-1.280	0.001
4	A	285	GLU	-1	-0.891	-0.912	3.292	-6.088	-5.460	0.053	-0.378	-0.303	-0.003
5	A	286	ASP	-1	-0.825	-0.910	5.640	-1.049	-1.049	0.000	0.000	0.000	0.000
6	A	287	PHE	0	0.071	0.015	7.936	0.021	0.021	0.000	0.000	0.000	0.000
7	A	288	GLN	0	-0.052	-0.029	10.513	0.016	0.016	0.000	0.000	0.000	0.000
8	A	289	GLY	0	0.048	0.024	8.895	0.111	0.111	0.000	0.000	0.000	0.000
9	A	290	LEU	0	-0.029	-0.017	9.943	0.091	0.091	0.000	0.000	0.000	0.000
10	A	291	ARG	1	0.893	0.950	11.939	0.660	0.660	0.000	0.000	0.000	0.000
11	A	292	ALA	0	0.003	-0.001	12.661	0.078	0.078	0.000	0.000	0.000	0.000
12	A	293	GLU	-1	-0.909	-0.952	12.515	-0.756	-0.756	0.000	0.000	0.000	0.000
13	A	294	VAL	0	0.007	0.024	14.430	0.105	0.105	0.000	0.000	0.000	0.000
14	A	295	GLU	-1	-0.947	-0.980	17.314	-0.398	-0.398	0.000	0.000	0.000	0.000
15	A	296	THR	0	-0.138	-0.094	16.496	0.068	0.068	0.000	0.000	0.000	0.000
16	A	297	ILE	0	0.002	0.014	19.379	0.048	0.048	0.000	0.000	0.000	0.000
17	A	298	SER	0	0.020	-0.012	21.272	0.044	0.044	0.000	0.000	0.000	0.000
18	A	299	LYS	1	0.934	0.980	22.506	0.322	0.322	0.000	0.000	0.000	0.000
19	A	300	GLU	-1	-0.995	-1.009	24.270	-0.238	-0.238	0.000	0.000	0.000	0.000
20	A	301	LEU	0	0.001	0.002	25.444	0.017	0.017	0.000	0.000	0.000	0.000
21	A	302	GLU	-1	-0.952	-0.970	26.573	-0.230	-0.230	0.000	0.000	0.000	0.000
22	A	303	LEU	0	-0.116	-0.067	29.876	0.016	0.016	0.000	0.000	0.000	0.000
23	A	304	LEU	0	-0.009	0.013	30.379	0.012	0.012	0.000	0.000	0.000	0.000
24	A	305	ASP	-1	-0.916	-0.948	33.311	-0.131	-0.131	0.000	0.000	0.000	0.000
25	A	306	ARG	1	0.980	0.975	36.281	0.137	0.137	0.000	0.000	0.000	0.000
26	A	307	GLU	-1	-0.956	-0.988	37.502	-0.109	-0.109	0.000	0.000	0.000	0.000
27	A	308	LEU	0	0.021	0.015	35.845	0.001	0.001	0.000	0.000	0.000	0.000
28	A	309	CYS	0	-0.004	0.018	33.275	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	310	GLN	0	-0.014	-0.009	34.914	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	311	LEU	0	0.035	0.023	37.606	0.001	0.001	0.000	0.000	0.000	0.000
31	A	312	LEU	0	0.008	-0.003	31.099	0.000	0.000	0.000	0.000	0.000	0.000
32	A	313	LEU	0	-0.048	-0.032	31.251	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	314	GLU	-1	-0.932	-0.956	34.527	-0.115	-0.115	0.000	0.000	0.000	0.000
34	A	315	GLY	0	-0.003	-0.011	36.996	0.003	0.003	0.000	0.000	0.000	0.000
35	A	316	LEU	0	-0.009	-0.032	29.935	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	317	GLU	-1	-0.848	-0.918	33.448	-0.138	-0.138	0.000	0.000	0.000	0.000
37	A	318	GLY	0	-0.016	-0.016	35.171	0.002	0.002	0.000	0.000	0.000	0.000
38	A	319	VAL	0	-0.019	-0.020	32.129	0.003	0.003	0.000	0.000	0.000	0.000
39	A	320	LEU	0	-0.038	-0.010	28.937	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	321	ARG	1	0.756	0.890	32.806	0.133	0.133	0.000	0.000	0.000	0.000
41	A	322	ASP	-1	-0.920	-0.970	35.487	-0.110	-0.110	0.000	0.000	0.000	0.000
42	A	323	GLN	0	0.020	0.015	30.432	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	324	LEU	0	-0.033	-0.023	33.902	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	325	ALA	0	0.019	0.019	35.915	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	326	LEU	0	0.009	0.007	28.952	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	327	ARG	1	0.921	0.951	31.035	0.141	0.141	0.000	0.000	0.000	0.000
47	A	328	ALA	0	0.007	0.007	32.630	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	329	LEU	0	-0.006	-0.010	31.829	0.002	0.002	0.000	0.000	0.000	0.000
49	A	330	GLU	-1	-0.990	-1.000	27.431	-0.211	-0.211	0.000	0.000	0.000	0.000
50	A	331	GLU	-1	-0.922	-0.955	29.999	-0.131	-0.131	0.000	0.000	0.000	0.000
51	A	332	ALA	0	-0.060	-0.019	32.251	0.003	0.003	0.000	0.000	0.000	0.000
52	A	333	LEU	0	-0.037	-0.030	29.901	0.003	0.003	0.000	0.000	0.000	0.000
53	A	334	GLU	-1	-0.915	-0.937	29.364	-0.158	-0.158	0.000	0.000	0.000	0.000
54	A	335	GLN	0	-0.069	-0.046	24.357	0.000	0.000	0.000	0.000	0.000	0.000
55	A	336	GLY	0	0.012	0.004	25.946	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	337	GLN	0	-0.082	-0.044	26.003	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	338	SER	0	0.013	0.019	29.082	0.015	0.015	0.000	0.000	0.000	0.000
58	A	339	LEU	0	-0.038	-0.031	32.621	0.002	0.002	0.000	0.000	0.000	0.000
59	A	340	GLY	0	-0.039	-0.011	34.796	0.004	0.004	0.000	0.000	0.000	0.000
60	A	341	PRO	0	-0.007	-0.028	36.987	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	342	VAL	0	0.022	0.012	35.030	0.002	0.002	0.000	0.000	0.000	0.000
62	A	343	GLU	-1	-0.973	-0.983	38.317	-0.084	-0.084	0.000	0.000	0.000	0.000
63	A	344	PRO	0	-0.019	-0.008	40.033	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	345	LEU	0	0.005	-0.008	37.416	0.003	0.003	0.000	0.000	0.000	0.000
65	A	346	ASP	-1	-0.904	-0.949	41.708	-0.085	-0.085	0.000	0.000	0.000	0.000
66	A	347	GLY	0	-0.046	-0.030	41.499	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	348	PRO	0	0.039	0.011	37.787	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	349	ALA	0	0.047	0.024	36.235	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	350	GLY	0	0.003	0.009	37.240	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	351	ALA	0	0.020	0.014	39.210	0.000	0.000	0.000	0.000	0.000	0.000
71	A	352	VAL	0	0.011	-0.001	32.895	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	353	LEU	0	-0.022	-0.005	35.507	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	354	GLU	-1	-0.966	-0.987	36.917	-0.104	-0.104	0.000	0.000	0.000	0.000
74	A	355	CYS	0	-0.076	-0.023	36.125	0.002	0.002	0.000	0.000	0.000	0.000
75	A	356	LEU	0	-0.023	-0.012	32.019	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	357	VAL	0	-0.034	0.004	35.291	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	358	LEU	0	0.007	0.006	38.001	0.005	0.005	0.000	0.000	0.000	0.000
78	A	359	SER	0	-0.034	-0.032	40.737	0.002	0.002	0.000	0.000	0.000	0.000
79	A	360	SER	0	-0.064	-0.037	41.492	0.001	0.001	0.000	0.000	0.000	0.000
80	A	361	GLY	0	0.109	0.055	40.631	0.003	0.003	0.000	0.000	0.000	0.000
81	A	362	MET	0	-0.099	-0.029	36.492	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	363	LEU	0	0.067	0.034	31.842	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	364	VAL	0	0.028	0.019	33.380	0.004	0.004	0.000	0.000	0.000	0.000
84	A	365	PRO	0	-0.045	-0.016	28.673	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	366	GLU	-1	-0.913	-0.969	28.584	-0.174	-0.174	0.000	0.000	0.000	0.000
86	A	367	LEU	0	0.019	0.002	29.295	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	368	ALA	0	0.001	0.005	29.908	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	369	ILE	0	0.023	0.022	23.651	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	370	PRO	0	0.038	0.013	24.387	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	371	VAL	0	0.034	0.021	25.021	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	372	VAL	0	0.001	0.007	23.616	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	373	TYR	0	-0.024	-0.016	17.750	0.005	0.005	0.000	0.000	0.000	0.000
93	A	374	LEU	0	-0.015	-0.001	21.757	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	375	LEU	0	0.020	-0.001	23.887	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	376	GLY	0	0.026	0.016	21.667	0.004	0.004	0.000	0.000	0.000	0.000
96	A	377	ALA	0	-0.045	0.008	19.805	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	378	LEU	0	0.019	-0.001	20.785	0.006	0.006	0.000	0.000	0.000	0.000
98	A	379	THR	0	-0.057	-0.041	22.122	0.016	0.016	0.000	0.000	0.000	0.000
99	A	380	MET	0	-0.073	-0.034	17.495	0.014	0.014	0.000	0.000	0.000	0.000
100	A	381	LEU	0	-0.073	-0.027	21.447	0.004	0.004	0.000	0.000	0.000	0.000
101	A	382	SER	0	-0.032	-0.051	23.973	0.014	0.014	0.000	0.000	0.000	0.000
102	A	383	GLU	-1	-0.851	-0.939	27.195	-0.135	-0.135	0.000	0.000	0.000	0.000
103	A	384	THR	0	-0.040	-0.025	29.966	0.007	0.007	0.000	0.000	0.000	0.000
104	A	385	GLN	0	0.031	0.001	23.065	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	386	HIS	0	-0.003	-0.004	26.157	0.013	0.013	0.000	0.000	0.000	0.000
106	A	387	LYS	1	0.935	0.962	29.788	0.134	0.134	0.000	0.000	0.000	0.000
107	A	388	LEU	0	-0.036	-0.010	29.559	0.006	0.006	0.000	0.000	0.000	0.000
108	A	389	LEU	0	-0.012	-0.010	25.690	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	390	ALA	0	0.002	0.007	30.071	0.002	0.002	0.000	0.000	0.000	0.000
110	A	391	GLU	-1	-0.885	-0.953	33.492	-0.121	-0.121	0.000	0.000	0.000	0.000
111	A	392	ALA	0	-0.034	0.003	30.772	0.004	0.004	0.000	0.000	0.000	0.000
112	A	393	LEU	0	-0.018	-0.012	30.658	0.001	0.001	0.000	0.000	0.000	0.000
113	A	394	GLU	-1	-0.946	-0.945	33.683	-0.113	-0.113	0.000	0.000	0.000	0.000
114	A	395	SER	0	-0.050	-0.026	35.951	0.004	0.004	0.000	0.000	0.000	0.000
115	A	396	GLN	0	-0.065	-0.039	34.476	0.000	0.000	0.000	0.000	0.000	0.000
116	A	397	THR	0	-0.096	-0.055	33.074	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	398	LEU	0	0.063	0.032	28.128	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	399	LEU	0	0.015	-0.011	27.470	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	400	GLY	0	0.017	0.022	27.145	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	401	PRO	0	0.024	0.010	26.366	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	402	LEU	0	-0.001	0.006	21.715	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	403	GLU	-1	-0.925	-0.957	22.289	-0.252	-0.252	0.000	0.000	0.000	0.000
123	A	404	LEU	0	-0.029	-0.001	22.695	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	405	VAL	0	0.022	-0.006	19.117	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	406	GLY	0	0.004	-0.004	18.195	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	407	SER	0	0.006	-0.003	17.812	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	408	LEU	0	-0.045	-0.022	18.872	0.002	0.002	0.000	0.000	0.000	0.000
128	A	409	LEU	0	-0.005	0.012	13.814	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	410	GLU	-1	-0.973	-0.976	13.901	-0.455	-0.455	0.000	0.000	0.000	0.000
130	A	411	GLN	0	-0.068	-0.048	14.882	0.009	0.009	0.000	0.000	0.000	0.000
131	A	412	SER	0	-0.037	-0.038	14.511	0.020	0.020	0.000	0.000	0.000	0.000
132	A	413	ALA	0	-0.045	0.016	10.552	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	414	PRO	0	-0.044	-0.033	8.375	0.055	0.055	0.000	0.000	0.000	0.000
134	A	415	TRP	0	0.079	0.022	8.722	0.018	0.018	0.000	0.000	0.000	0.000
135	A	416	GLN	0	0.018	0.002	7.182	-0.114	-0.114	0.000	0.000	0.000	0.000
136	A	417	GLU	-1	-1.000	-1.003	9.982	0.125	0.125	0.000	0.000	0.000	0.000
137	A	418	ARG	1	0.847	0.906	12.881	0.070	0.070	0.000	0.000	0.000	0.000
138	A	419	SER	0	-0.016	0.000	15.867	0.027	0.027	0.000	0.000	0.000	0.000
139	A	420	THR	0	-0.015	-0.003	18.145	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	421	MET	0	-0.030	0.003	18.139	0.000	0.000	0.000	0.000	0.000	0.000
141	A	422	SER	0	-0.048	-0.028	21.793	0.007	0.007	0.000	0.000	0.000	0.000
142	A	423	LEU	0	0.008	0.013	22.628	0.013	0.013	0.000	0.000	0.000	0.000
143	A	424	PRO	0	0.036	0.013	24.924	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	425	PRO	0	0.054	0.026	26.145	0.001	0.001	0.000	0.000	0.000	0.000
145	A	426	GLY	0	0.058	0.027	28.359	0.001	0.001	0.000	0.000	0.000	0.000
146	A	427	LEU	0	-0.108	-0.056	30.591	0.006	0.006	0.000	0.000	0.000	0.000
147	A	428	LEU	0	-0.007	-0.003	25.601	0.002	0.002	0.000	0.000	0.000	0.000
148	A	429	GLY	0	-0.039	-0.004	30.301	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	430	ASN	0	-0.053	-0.013	28.593	0.000	0.000	0.000	0.000	0.000	0.000
150	A	431	SER	0	-0.025	-0.021	32.234	0.008	0.008	0.000	0.000	0.000	0.000
151	A	432	TRP	0	-0.028	-0.032	26.486	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	433	GLY	0	0.053	0.022	32.568	0.009	0.009	0.000	0.000	0.000	0.000
153	A	434	GLU	-1	-0.923	-0.951	33.045	-0.102	-0.102	0.000	0.000	0.000	0.000
154	A	435	GLY	0	-0.051	-0.021	33.231	0.006	0.006	0.000	0.000	0.000	0.000
155	A	436	ALA	0	-0.061	-0.024	32.670	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	437	PRO	0	0.042	0.006	31.928	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	438	ALA	0	0.052	0.019	28.114	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	439	TRP	0	0.032	0.028	27.372	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	440	VAL	0	0.038	0.011	27.734	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	441	LEU	0	-0.010	-0.003	25.248	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	442	LEU	0	0.004	-0.013	22.031	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	443	ASP	-1	-0.911	-0.959	23.332	-0.166	-0.166	0.000	0.000	0.000	0.000
163	A	444	GLU	-1	-0.871	-0.892	24.980	-0.177	-0.177	0.000	0.000	0.000	0.000
164	A	445	CYS	0	-0.134	-0.060	19.855	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	446	GLY	0	-0.041	-0.018	19.942	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	447	LEU	0	-0.041	-0.018	18.370	0.006	0.006	0.000	0.000	0.000	0.000
167	A	448	GLU	-1	-0.910	-0.945	21.687	-0.113	-0.113	0.000	0.000	0.000	0.000
168	A	449	LEU	0	-0.048	-0.027	24.247	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	450	GLY	0	0.028	0.010	26.831	0.012	0.012	0.000	0.000	0.000	0.000
170	A	451	GLU	-1	-0.851	-0.943	29.811	-0.105	-0.105	0.000	0.000	0.000	0.000
171	A	452	ASP	-1	-0.969	-0.977	32.642	-0.079	-0.079	0.000	0.000	0.000	0.000
172	A	453	THR	0	-0.074	-0.020	28.519	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	454	PRO	0	-0.079	-0.046	25.336	0.010	0.010	0.000	0.000	0.000	0.000
174	A	455	HIS	0	0.048	0.012	27.284	0.001	0.001	0.000	0.000	0.000	0.000
175	A	456	VAL	0	0.083	0.039	21.342	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	457	CYS	0	-0.080	-0.031	21.403	0.014	0.014	0.000	0.000	0.000	0.000
177	A	458	TRP	0	0.022	0.004	12.846	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	459	GLU	-1	-0.756	-0.880	17.346	-0.118	-0.118	0.000	0.000	0.000	0.000
179	A	460	PRO	0	0.002	0.008	12.242	-0.038	-0.038	0.000	0.000	0.000	0.000
180	A	461	GLN	0	-0.039	-0.028	13.579	-0.069	-0.069	0.000	0.000	0.000	0.000
181	A	462	ALA	0	0.019	0.025	16.030	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	463	GLN	0	0.009	0.015	8.582	0.042	0.042	0.000	0.000	0.000	0.000
183	A	464	GLY	0	-0.007	-0.005	13.655	-0.040	-0.040	0.000	0.000	0.000	0.000
184	A	465	ARG	1	0.933	0.966	14.770	0.294	0.294	0.000	0.000	0.000	0.000
185	A	466	MET	0	0.055	0.031	16.141	0.031	0.031	0.000	0.000	0.000	0.000
186	A	467	CYS	0	-0.037	-0.013	12.796	-0.038	-0.038	0.000	0.000	0.000	0.000
187	A	468	ALA	0	0.004	0.008	15.487	0.010	0.010	0.000	0.000	0.000	0.000
188	A	469	LEU	0	0.024	0.007	18.177	0.034	0.034	0.000	0.000	0.000	0.000
189	A	470	TYR	0	0.030	0.003	16.941	0.017	0.017	0.000	0.000	0.000	0.000
190	A	471	ALA	0	0.010	0.003	17.402	0.022	0.022	0.000	0.000	0.000	0.000
191	A	472	SER	0	0.023	0.002	19.273	0.038	0.038	0.000	0.000	0.000	0.000
192	A	473	LEU	0	-0.022	-0.004	22.591	0.029	0.029	0.000	0.000	0.000	0.000
193	A	474	ALA	0	0.004	0.003	20.786	0.025	0.025	0.000	0.000	0.000	0.000
194	A	475	LEU	0	-0.004	0.004	21.245	0.019	0.019	0.000	0.000	0.000	0.000
195	A	476	LEU	0	0.014	0.006	24.154	0.024	0.024	0.000	0.000	0.000	0.000
196	A	477	SER	0	-0.033	-0.042	25.829	0.024	0.024	0.000	0.000	0.000	0.000
197	A	478	GLY	0	-0.023	-0.005	26.098	0.014	0.014	0.000	0.000	0.000	0.000
198	A	479	LEU	0	-0.019	0.000	27.227	0.014	0.014	0.000	0.000	0.000	0.000
199	A	480	SER	0	-0.075	-0.026	30.169	0.024	0.024	0.000	0.000	0.000	0.000

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