FMO DATABASE

FMODB ID: Z6Z5N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2061128.980502
FMO2-HF: Nuclear repulsion	1985530.572928
FMO2-HF: Total energy	-75598.407574
FMO2-MP2: Total energy	-75815.929842

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.
-9.697	-6.468	0.127	-1.625	-1.731	0.001

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 : 0.005 / q_NPA : -0.004

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	-0.015	-0.003	3.005	-1.762	0.864	0.079	-1.263	-1.442	0.004
4	A	285	GLU	-1	-0.892	-0.927	3.316	-5.137	-4.534	0.048	-0.362	-0.289	-0.003
5	A	286	ASP	-1	-0.857	-0.924	5.657	-0.275	-0.275	0.000	0.000	0.000	0.000
6	A	287	PHE	0	0.040	0.005	7.949	-0.052	-0.052	0.000	0.000	0.000	0.000
7	A	288	GLN	0	-0.065	-0.036	10.785	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	289	GLY	0	0.044	0.031	8.886	0.059	0.059	0.000	0.000	0.000	0.000
9	A	290	LEU	0	-0.026	-0.017	9.937	0.020	0.020	0.000	0.000	0.000	0.000
10	A	291	ARG	1	0.830	0.923	11.946	0.382	0.382	0.000	0.000	0.000	0.000
11	A	292	ALA	0	0.015	0.007	12.641	0.050	0.050	0.000	0.000	0.000	0.000
12	A	293	GLU	-1	-0.900	-0.955	12.523	-0.746	-0.746	0.000	0.000	0.000	0.000
13	A	294	VAL	0	0.007	0.001	14.425	0.079	0.079	0.000	0.000	0.000	0.000
14	A	295	GLU	-1	-0.925	-0.967	17.303	-0.284	-0.284	0.000	0.000	0.000	0.000
15	A	296	THR	0	-0.113	-0.057	16.527	0.061	0.061	0.000	0.000	0.000	0.000
16	A	297	ILE	0	-0.009	0.007	19.332	0.039	0.039	0.000	0.000	0.000	0.000
17	A	298	SER	0	0.001	-0.026	21.113	0.038	0.038	0.000	0.000	0.000	0.000
18	A	299	LYS	1	0.835	0.920	22.502	0.252	0.252	0.000	0.000	0.000	0.000
19	A	300	GLU	-1	-0.906	-0.954	24.261	-0.207	-0.207	0.000	0.000	0.000	0.000
20	A	301	LEU	0	0.013	0.007	25.531	0.012	0.012	0.000	0.000	0.000	0.000
21	A	302	GLU	-1	-0.953	-0.970	26.618	-0.170	-0.170	0.000	0.000	0.000	0.000
22	A	303	LEU	0	-0.111	-0.062	29.543	0.015	0.015	0.000	0.000	0.000	0.000
23	A	304	LEU	0	-0.019	0.006	30.253	0.008	0.008	0.000	0.000	0.000	0.000
24	A	305	ASP	-1	-0.929	-0.951	33.306	-0.114	-0.114	0.000	0.000	0.000	0.000
25	A	306	ARG	1	0.952	0.961	35.349	0.115	0.115	0.000	0.000	0.000	0.000
26	A	307	GLU	-1	-0.943	-0.979	37.502	-0.100	-0.100	0.000	0.000	0.000	0.000
27	A	308	LEU	0	0.018	0.008	35.934	0.000	0.000	0.000	0.000	0.000	0.000
28	A	309	CYS	0	0.006	0.021	32.836	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	310	GLN	0	-0.015	-0.003	34.918	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	311	LEU	0	0.028	0.020	37.614	0.000	0.000	0.000	0.000	0.000	0.000
31	A	312	LEU	0	0.008	-0.002	31.144	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	313	LEU	0	-0.038	-0.026	31.050	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	314	GLU	-1	-0.958	-0.969	34.539	-0.110	-0.110	0.000	0.000	0.000	0.000
34	A	315	GLY	0	0.000	-0.007	37.009	0.002	0.002	0.000	0.000	0.000	0.000
35	A	316	LEU	0	0.003	-0.027	30.039	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	317	GLU	-1	-0.813	-0.882	33.468	-0.130	-0.130	0.000	0.000	0.000	0.000
37	A	318	GLY	0	-0.006	-0.009	35.190	0.001	0.001	0.000	0.000	0.000	0.000
38	A	319	VAL	0	-0.026	-0.023	32.302	0.001	0.001	0.000	0.000	0.000	0.000
39	A	320	LEU	0	-0.035	-0.006	28.826	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	321	ARG	1	0.683	0.814	32.830	0.126	0.126	0.000	0.000	0.000	0.000
41	A	322	ASP	-1	-0.891	-0.956	35.503	-0.128	-0.128	0.000	0.000	0.000	0.000
42	A	323	GLN	0	-0.016	-0.002	30.824	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	324	LEU	0	-0.053	-0.037	33.929	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	325	ALA	0	0.014	0.012	35.939	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	326	LEU	0	0.011	0.004	28.843	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	327	ARG	1	0.916	0.954	31.227	0.181	0.181	0.000	0.000	0.000	0.000
47	A	328	ALA	0	0.004	0.003	32.654	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	329	LEU	0	-0.007	-0.009	31.803	0.001	0.001	0.000	0.000	0.000	0.000
49	A	330	GLU	-1	-0.954	-0.976	27.015	-0.283	-0.283	0.000	0.000	0.000	0.000
50	A	331	GLU	-1	-0.941	-0.968	30.290	-0.182	-0.182	0.000	0.000	0.000	0.000
51	A	332	ALA	0	-0.054	-0.019	32.568	0.001	0.001	0.000	0.000	0.000	0.000
52	A	333	LEU	0	-0.028	-0.023	30.180	0.004	0.004	0.000	0.000	0.000	0.000
53	A	334	GLU	-1	-0.932	-0.947	29.638	-0.220	-0.220	0.000	0.000	0.000	0.000
54	A	335	GLN	0	-0.079	-0.052	24.326	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	336	GLY	0	0.016	0.002	26.218	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	337	GLN	0	-0.087	-0.046	26.267	0.004	0.004	0.000	0.000	0.000	0.000
57	A	338	SER	0	0.016	0.022	29.404	0.012	0.012	0.000	0.000	0.000	0.000
58	A	339	LEU	0	-0.038	-0.031	32.645	0.005	0.005	0.000	0.000	0.000	0.000
59	A	340	GLY	0	-0.038	-0.012	35.125	0.007	0.007	0.000	0.000	0.000	0.000
60	A	341	PRO	0	-0.013	-0.026	37.281	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	342	VAL	0	0.010	0.005	35.265	0.000	0.000	0.000	0.000	0.000	0.000
62	A	343	GLU	-1	-0.965	-0.978	38.591	-0.105	-0.105	0.000	0.000	0.000	0.000
63	A	344	PRO	0	-0.019	-0.009	40.290	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	345	LEU	0	0.015	0.000	37.589	0.002	0.002	0.000	0.000	0.000	0.000
65	A	346	ASP	-1	-0.916	-0.955	41.765	-0.098	-0.098	0.000	0.000	0.000	0.000
66	A	347	GLY	0	-0.039	-0.026	41.518	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	348	PRO	0	0.036	0.010	37.773	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	349	ALA	0	0.041	0.024	36.241	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	350	GLY	0	0.007	0.007	37.257	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	351	ALA	0	0.012	0.012	39.321	0.001	0.001	0.000	0.000	0.000	0.000
71	A	352	VAL	0	0.019	0.004	32.875	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	353	LEU	0	-0.023	-0.007	35.765	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	354	GLU	-1	-0.956	-0.982	36.927	-0.110	-0.110	0.000	0.000	0.000	0.000
74	A	355	CYS	0	-0.085	-0.029	36.128	0.004	0.004	0.000	0.000	0.000	0.000
75	A	356	LEU	0	-0.025	-0.015	31.963	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	357	VAL	0	-0.032	0.004	35.429	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	358	LEU	0	0.004	0.010	38.150	0.008	0.008	0.000	0.000	0.000	0.000
78	A	359	SER	0	-0.017	-0.025	40.874	0.003	0.003	0.000	0.000	0.000	0.000
79	A	360	SER	0	-0.084	-0.051	41.858	0.001	0.001	0.000	0.000	0.000	0.000
80	A	361	GLY	0	0.107	0.056	40.832	0.002	0.002	0.000	0.000	0.000	0.000
81	A	362	MET	0	-0.091	-0.026	36.485	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	363	LEU	0	0.064	0.030	31.990	0.002	0.002	0.000	0.000	0.000	0.000
83	A	364	VAL	0	0.015	0.014	33.437	0.003	0.003	0.000	0.000	0.000	0.000
84	A	365	PRO	0	-0.032	-0.007	28.805	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	366	GLU	-1	-0.887	-0.959	28.690	-0.185	-0.185	0.000	0.000	0.000	0.000
86	A	367	LEU	0	-0.009	-0.012	29.330	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	368	ALA	0	0.000	0.002	29.976	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	369	ILE	0	0.024	0.022	23.741	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	370	PRO	0	0.042	0.014	24.387	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	371	VAL	0	0.029	0.019	25.028	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	372	VAL	0	0.002	0.008	23.836	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	373	TYR	0	-0.038	-0.017	17.491	0.002	0.002	0.000	0.000	0.000	0.000
93	A	374	LEU	0	-0.021	-0.001	21.772	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	375	LEU	0	0.018	-0.002	23.905	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	376	GLY	0	0.026	0.015	21.685	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	377	ALA	0	-0.045	-0.010	19.848	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	378	LEU	0	0.038	0.004	20.807	0.008	0.008	0.000	0.000	0.000	0.000
98	A	379	THR	0	-0.063	-0.023	22.137	0.015	0.015	0.000	0.000	0.000	0.000
99	A	380	MET	0	-0.075	-0.035	17.366	0.002	0.002	0.000	0.000	0.000	0.000
100	A	381	LEU	0	-0.075	-0.028	21.368	0.009	0.009	0.000	0.000	0.000	0.000
101	A	382	SER	0	-0.026	-0.047	24.032	0.010	0.010	0.000	0.000	0.000	0.000
102	A	383	GLU	-1	-0.792	-0.899	27.257	-0.150	-0.150	0.000	0.000	0.000	0.000
103	A	384	THR	0	-0.074	-0.044	29.841	0.008	0.008	0.000	0.000	0.000	0.000
104	A	385	GLN	0	0.004	-0.018	23.209	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	386	HIS	0	0.014	0.006	26.382	0.018	0.018	0.000	0.000	0.000	0.000
106	A	387	LYS	1	0.912	0.943	29.816	0.145	0.145	0.000	0.000	0.000	0.000
107	A	388	LEU	0	-0.035	-0.008	29.640	0.008	0.008	0.000	0.000	0.000	0.000
108	A	389	LEU	0	-0.006	-0.010	25.652	0.003	0.003	0.000	0.000	0.000	0.000
109	A	390	ALA	0	-0.004	0.007	30.096	0.003	0.003	0.000	0.000	0.000	0.000
110	A	391	GLU	-1	-0.844	-0.908	33.515	-0.109	-0.109	0.000	0.000	0.000	0.000
111	A	392	ALA	0	-0.029	0.004	30.776	0.006	0.006	0.000	0.000	0.000	0.000
112	A	393	LEU	0	-0.001	-0.005	31.084	0.003	0.003	0.000	0.000	0.000	0.000
113	A	394	GLU	-1	-0.955	-0.952	33.701	-0.097	-0.097	0.000	0.000	0.000	0.000
114	A	395	SER	0	-0.050	-0.032	35.969	0.006	0.006	0.000	0.000	0.000	0.000
115	A	396	GLN	0	-0.072	-0.041	34.465	0.003	0.003	0.000	0.000	0.000	0.000
116	A	397	THR	0	-0.097	-0.052	33.091	0.001	0.001	0.000	0.000	0.000	0.000
117	A	398	LEU	0	0.056	0.027	28.149	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	399	LEU	0	0.010	-0.011	27.480	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	400	GLY	0	0.017	0.021	27.160	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	401	PRO	0	0.029	0.008	26.378	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	402	LEU	0	-0.002	0.012	21.717	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	403	GLU	-1	-0.920	-0.956	22.305	-0.154	-0.154	0.000	0.000	0.000	0.000
123	A	404	LEU	0	-0.025	0.003	22.713	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	405	VAL	0	0.021	-0.007	19.143	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	406	GLY	0	0.019	0.006	18.212	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	407	SER	0	-0.017	-0.017	17.829	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	408	LEU	0	-0.037	-0.020	18.877	0.015	0.015	0.000	0.000	0.000	0.000
128	A	409	LEU	0	0.003	0.023	13.760	0.000	0.000	0.000	0.000	0.000	0.000
129	A	410	GLU	-1	-0.856	-0.921	13.903	-0.261	-0.261	0.000	0.000	0.000	0.000
130	A	411	GLN	0	-0.058	-0.046	14.891	0.029	0.029	0.000	0.000	0.000	0.000
131	A	412	SER	0	-0.030	-0.039	14.585	0.020	0.020	0.000	0.000	0.000	0.000
132	A	413	ALA	0	-0.049	0.016	10.565	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	414	PRO	0	-0.049	-0.034	8.229	0.058	0.058	0.000	0.000	0.000	0.000
134	A	415	TRP	0	0.081	0.018	8.781	-0.034	-0.034	0.000	0.000	0.000	0.000
135	A	416	GLN	0	-0.031	-0.022	6.983	-0.146	-0.146	0.000	0.000	0.000	0.000
136	A	417	GLU	-1	-0.944	-0.973	10.021	0.352	0.352	0.000	0.000	0.000	0.000
137	A	418	ARG	1	0.861	0.913	12.905	0.028	0.028	0.000	0.000	0.000	0.000
138	A	419	SER	0	-0.012	-0.001	15.570	0.031	0.031	0.000	0.000	0.000	0.000
139	A	420	THR	0	-0.021	-0.001	18.159	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	421	MET	0	-0.041	-0.003	18.025	0.008	0.008	0.000	0.000	0.000	0.000
141	A	422	SER	0	-0.034	-0.025	21.798	0.000	0.000	0.000	0.000	0.000	0.000
142	A	423	LEU	0	-0.004	0.012	22.459	0.006	0.006	0.000	0.000	0.000	0.000
143	A	424	PRO	0	0.038	0.017	24.923	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	425	PRO	0	0.060	0.022	26.149	0.002	0.002	0.000	0.000	0.000	0.000
145	A	426	GLY	0	0.055	0.027	28.369	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	427	LEU	0	-0.106	-0.054	30.709	0.004	0.004	0.000	0.000	0.000	0.000
147	A	428	LEU	0	-0.005	-0.003	25.654	0.004	0.004	0.000	0.000	0.000	0.000
148	A	429	GLY	0	-0.040	-0.004	30.319	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	430	ASN	0	-0.059	-0.017	28.678	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	431	SER	0	-0.023	-0.020	32.248	0.008	0.008	0.000	0.000	0.000	0.000
151	A	432	TRP	0	-0.024	-0.030	26.494	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	433	GLY	0	0.051	0.022	32.584	0.008	0.008	0.000	0.000	0.000	0.000
153	A	434	GLU	-1	-0.941	-0.966	33.077	-0.088	-0.088	0.000	0.000	0.000	0.000
154	A	435	GLY	0	-0.044	-0.019	33.276	0.005	0.005	0.000	0.000	0.000	0.000
155	A	436	ALA	0	-0.064	-0.025	32.737	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	437	PRO	0	0.040	0.006	31.965	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	438	ALA	0	0.045	0.017	28.209	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	439	TRP	0	0.007	0.008	27.405	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	440	VAL	0	0.032	0.009	27.774	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	441	LEU	0	0.001	0.005	25.280	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	442	LEU	0	0.032	0.000	21.982	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	443	ASP	-1	-0.881	-0.941	23.376	-0.147	-0.147	0.000	0.000	0.000	0.000
163	A	444	GLU	-1	-0.830	-0.873	25.032	-0.186	-0.186	0.000	0.000	0.000	0.000
164	A	445	CYS	0	-0.099	-0.031	19.878	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	446	GLY	0	-0.053	-0.029	19.997	-0.029	-0.029	0.000	0.000	0.000	0.000
166	A	447	LEU	0	-0.040	-0.017	18.316	0.011	0.011	0.000	0.000	0.000	0.000
167	A	448	GLU	-1	-0.936	-0.958	21.729	-0.088	-0.088	0.000	0.000	0.000	0.000
168	A	449	LEU	0	-0.034	-0.022	24.286	0.005	0.005	0.000	0.000	0.000	0.000
169	A	450	GLY	0	0.034	0.014	26.864	0.008	0.008	0.000	0.000	0.000	0.000
170	A	451	GLU	-1	-0.818	-0.917	29.839	-0.075	-0.075	0.000	0.000	0.000	0.000
171	A	452	ASP	-1	-0.990	-0.988	32.678	-0.040	-0.040	0.000	0.000	0.000	0.000
172	A	453	THR	0	-0.083	-0.026	28.618	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	454	PRO	0	-0.074	-0.041	25.329	0.008	0.008	0.000	0.000	0.000	0.000
174	A	455	HIS	0	0.031	0.005	27.320	0.002	0.002	0.000	0.000	0.000	0.000
175	A	456	VAL	0	0.078	0.040	21.512	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	457	CYS	0	-0.067	-0.030	21.417	0.023	0.023	0.000	0.000	0.000	0.000
177	A	458	TRP	0	0.024	0.003	12.944	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	459	GLU	-1	-0.764	-0.886	17.388	-0.091	-0.091	0.000	0.000	0.000	0.000
179	A	460	PRO	0	-0.003	0.006	12.291	-0.042	-0.042	0.000	0.000	0.000	0.000
180	A	461	GLN	0	-0.045	-0.032	13.636	-0.082	-0.082	0.000	0.000	0.000	0.000
181	A	462	ALA	0	0.013	0.013	16.092	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	463	GLN	0	-0.011	0.005	8.029	0.113	0.113	0.000	0.000	0.000	0.000
183	A	464	GLY	0	0.014	0.007	13.708	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	465	ARG	1	0.924	0.969	14.831	0.298	0.298	0.000	0.000	0.000	0.000
185	A	466	MET	0	0.035	0.024	16.132	0.033	0.033	0.000	0.000	0.000	0.000
186	A	467	CYS	0	-0.052	-0.023	12.917	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	468	ALA	0	0.009	0.009	15.515	0.012	0.012	0.000	0.000	0.000	0.000
188	A	469	LEU	0	0.036	0.023	18.203	0.035	0.035	0.000	0.000	0.000	0.000
189	A	470	TYR	0	0.019	0.001	16.858	0.041	0.041	0.000	0.000	0.000	0.000
190	A	471	ALA	0	0.010	0.003	17.389	0.024	0.024	0.000	0.000	0.000	0.000
191	A	472	SER	0	0.008	-0.013	19.289	0.031	0.031	0.000	0.000	0.000	0.000
192	A	473	LEU	0	-0.017	-0.005	22.613	0.028	0.028	0.000	0.000	0.000	0.000
193	A	474	ALA	0	0.001	0.016	20.808	0.026	0.026	0.000	0.000	0.000	0.000
194	A	475	LEU	0	0.007	0.006	21.175	0.018	0.018	0.000	0.000	0.000	0.000
195	A	476	LEU	0	0.013	0.006	24.163	0.022	0.022	0.000	0.000	0.000	0.000
196	A	477	SER	0	-0.036	-0.054	25.890	0.024	0.024	0.000	0.000	0.000	0.000
197	A	478	GLY	0	-0.028	-0.010	26.106	0.015	0.015	0.000	0.000	0.000	0.000
198	A	479	LEU	0	-0.012	0.002	27.230	0.012	0.012	0.000	0.000	0.000	0.000
199	A	480	SER	0	-0.060	-0.022	30.180	0.023	0.023	0.000	0.000	0.000	0.000

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