FMO DATABASE

FMODB ID: ZN62N

Calculation Name: 4J0W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J0W

Chain ID: A

ChEMBL ID:

UniProt ID: O43818

Base Structure: X-ray

Registration Date: 2023-09-26

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	332
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5173265.90892
FMO2-HF: Nuclear repulsion	5045209.446964
FMO2-HF: Total energy	-128056.461957
FMO2-MP2: Total energy	-128428.548156

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:133:GLY)

Summations of interaction energy for fragment #1(A:133:GLY)

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.
-2.14	-0.261	0.09	-0.802	-1.167	0.003

Interaction energy analysis for fragmet #1(A:133:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.013

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	135	GLU	-1	-0.821	-0.928	3.815	-1.972	-0.549	-0.009	-0.646	-0.768	0.004
4	A	136	ALA	0	-0.034	-0.037	6.364	0.473	0.473	0.000	0.000	0.000	0.000
5	A	137	ALA	0	-0.062	-0.031	9.657	0.204	0.204	0.000	0.000	0.000	0.000
6	A	138	ASP	-1	-0.833	-0.906	6.730	-3.476	-3.476	0.000	0.000	0.000	0.000
7	A	139	ILE	0	-0.067	-0.023	7.687	0.345	0.345	0.000	0.000	0.000	0.000
8	A	140	ARG	1	0.869	0.940	10.880	0.824	0.824	0.000	0.000	0.000	0.000
9	A	141	VAL	0	0.009	-0.004	14.544	0.075	0.075	0.000	0.000	0.000	0.000
10	A	142	LEU	0	-0.008	0.009	16.723	0.045	0.045	0.000	0.000	0.000	0.000
11	A	143	ARG	1	0.941	0.967	19.907	0.328	0.328	0.000	0.000	0.000	0.000
12	A	144	GLY	0	0.029	-0.010	22.941	0.007	0.007	0.000	0.000	0.000	0.000
13	A	145	HIS	0	0.008	0.038	23.945	0.008	0.008	0.000	0.000	0.000	0.000
14	A	146	GLN	0	-0.042	-0.027	26.646	0.000	0.000	0.000	0.000	0.000	0.000
15	A	147	LEU	0	-0.056	-0.036	27.916	0.005	0.005	0.000	0.000	0.000	0.000
16	A	148	SER	0	0.012	-0.001	24.354	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	149	ILE	0	0.022	0.032	21.148	0.016	0.016	0.000	0.000	0.000	0.000
18	A	150	THR	0	-0.067	-0.063	23.273	0.003	0.003	0.000	0.000	0.000	0.000
19	A	151	CYS	0	-0.047	-0.008	22.678	0.016	0.016	0.000	0.000	0.000	0.000
20	A	152	LEU	0	0.033	0.013	17.968	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	153	VAL	0	-0.037	-0.007	21.668	0.022	0.022	0.000	0.000	0.000	0.000
22	A	154	VAL	0	0.053	0.026	17.536	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	155	THR	0	-0.060	-0.049	21.000	0.019	0.019	0.000	0.000	0.000	0.000
24	A	156	PRO	0	0.051	0.020	21.885	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	157	ASP	-1	-0.792	-0.849	22.261	-0.126	-0.126	0.000	0.000	0.000	0.000
26	A	158	ASP	-1	-0.783	-0.878	17.946	-0.161	-0.161	0.000	0.000	0.000	0.000
27	A	159	SER	0	-0.055	-0.043	19.402	-0.043	-0.043	0.000	0.000	0.000	0.000
28	A	160	ALA	0	-0.017	-0.028	22.066	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	161	ILE	0	0.000	0.014	17.603	0.006	0.006	0.000	0.000	0.000	0.000
30	A	162	PHE	0	0.003	0.007	22.099	0.000	0.000	0.000	0.000	0.000	0.000
31	A	163	SER	0	0.006	-0.019	22.356	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	164	ALA	0	0.045	0.022	24.250	0.007	0.007	0.000	0.000	0.000	0.000
33	A	165	ALA	0	0.041	0.026	25.446	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	166	LYS	1	0.803	0.887	27.341	0.102	0.102	0.000	0.000	0.000	0.000
35	A	167	ASP	-1	-0.784	-0.857	29.097	-0.134	-0.134	0.000	0.000	0.000	0.000
36	A	168	CYS	0	-0.129	-0.067	31.334	0.008	0.008	0.000	0.000	0.000	0.000
37	A	169	SER	0	-0.038	-0.020	30.154	0.002	0.002	0.000	0.000	0.000	0.000
38	A	170	ILE	0	0.034	-0.003	28.258	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	171	ILE	0	-0.053	-0.017	26.047	0.002	0.002	0.000	0.000	0.000	0.000
40	A	172	LYS	1	0.904	0.966	26.005	0.125	0.125	0.000	0.000	0.000	0.000
41	A	173	TRP	0	-0.010	-0.041	22.069	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	174	SER	0	0.027	0.025	23.002	0.001	0.001	0.000	0.000	0.000	0.000
43	A	175	VAL	0	0.027	0.017	16.702	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	176	GLU	-1	-0.864	-0.935	18.141	-0.355	-0.355	0.000	0.000	0.000	0.000
45	A	177	SER	0	-0.009	-0.004	19.475	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	178	GLY	0	-0.008	-0.009	20.542	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	179	ARG	1	0.927	0.963	21.057	0.271	0.271	0.000	0.000	0.000	0.000
48	A	180	LYS	1	0.830	0.910	24.818	0.235	0.235	0.000	0.000	0.000	0.000
49	A	181	LEU	0	-0.008	-0.009	25.709	0.007	0.007	0.000	0.000	0.000	0.000
50	A	182	HIS	0	0.039	0.014	28.850	0.009	0.009	0.000	0.000	0.000	0.000
51	A	183	VAL	0	-0.027	-0.014	29.766	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	184	ILE	0	0.006	0.019	31.845	0.008	0.008	0.000	0.000	0.000	0.000
53	A	185	PRO	0	0.007	0.000	33.245	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	186	ARG	1	0.960	0.983	35.321	0.088	0.088	0.000	0.000	0.000	0.000
55	A	187	ALA	0	0.032	0.028	36.481	0.001	0.001	0.000	0.000	0.000	0.000
56	A	188	LYS	1	0.833	0.874	39.632	0.056	0.056	0.000	0.000	0.000	0.000
57	A	189	LYS	1	0.857	0.956	41.966	0.060	0.060	0.000	0.000	0.000	0.000
58	A	190	GLY	0	0.027	0.005	45.190	0.002	0.002	0.000	0.000	0.000	0.000
59	A	191	ALA	0	-0.002	-0.009	48.813	0.002	0.002	0.000	0.000	0.000	0.000
60	A	192	GLU	-1	-0.898	-0.948	49.055	-0.053	-0.053	0.000	0.000	0.000	0.000
61	A	193	GLY	0	0.088	0.045	48.760	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	194	LYS	1	0.887	0.945	45.982	0.041	0.041	0.000	0.000	0.000	0.000
63	A	195	PRO	0	0.020	0.009	41.809	0.002	0.002	0.000	0.000	0.000	0.000
64	A	196	PRO	0	0.011	0.030	39.664	0.001	0.001	0.000	0.000	0.000	0.000
65	A	197	GLY	0	0.064	0.021	37.054	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	198	HIS	0	0.023	0.035	33.924	0.003	0.003	0.000	0.000	0.000	0.000
67	A	199	SER	0	-0.042	-0.019	36.906	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	200	SER	0	-0.026	-0.042	36.671	0.000	0.000	0.000	0.000	0.000	0.000
69	A	201	HIS	0	0.060	0.017	31.227	0.001	0.001	0.000	0.000	0.000	0.000
70	A	202	VAL	0	0.070	0.048	29.261	0.007	0.007	0.000	0.000	0.000	0.000
71	A	203	LEU	0	-0.062	-0.020	28.746	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	204	CYS	0	-0.028	0.016	27.143	0.002	0.002	0.000	0.000	0.000	0.000
73	A	205	MET	0	0.018	-0.001	25.571	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	206	ALA	0	-0.008	0.016	26.588	0.005	0.005	0.000	0.000	0.000	0.000
75	A	207	ILE	0	0.005	0.000	25.154	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	208	SER	0	-0.005	-0.002	27.927	0.006	0.006	0.000	0.000	0.000	0.000
77	A	209	SER	0	0.043	0.005	27.347	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	210	ASP	-1	-0.795	-0.865	27.886	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	211	GLY	0	-0.015	-0.006	28.431	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	212	LYS	1	0.811	0.910	29.132	0.039	0.039	0.000	0.000	0.000	0.000
81	A	213	TYR	0	0.027	0.002	32.379	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	214	LEU	0	-0.026	-0.008	27.941	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	215	ALA	0	0.022	0.011	30.709	0.004	0.004	0.000	0.000	0.000	0.000
84	A	216	SER	0	0.002	-0.027	30.481	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	217	GLY	0	0.040	0.025	31.381	0.004	0.004	0.000	0.000	0.000	0.000
86	A	218	ASP	-1	-0.732	-0.848	32.113	-0.054	-0.054	0.000	0.000	0.000	0.000
87	A	219	ARG	1	0.901	0.943	31.544	0.054	0.054	0.000	0.000	0.000	0.000
88	A	220	SER	0	-0.068	-0.037	36.378	0.002	0.002	0.000	0.000	0.000	0.000
89	A	221	LYS	1	0.845	0.938	38.268	0.028	0.028	0.000	0.000	0.000	0.000
90	A	222	LEU	0	-0.028	0.005	38.260	0.003	0.003	0.000	0.000	0.000	0.000
91	A	223	ILE	0	0.045	0.017	34.479	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	224	LEU	0	-0.079	-0.024	35.629	0.002	0.002	0.000	0.000	0.000	0.000
93	A	225	ILE	0	0.023	0.016	34.983	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	226	TRP	0	0.006	-0.027	33.420	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	227	GLU	-1	-0.798	-0.872	34.598	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	228	ALA	0	0.015	0.011	29.707	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	229	GLN	0	0.038	0.012	31.009	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	230	SER	0	0.035	-0.002	32.438	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	231	CYS	0	-0.054	-0.018	31.971	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	232	GLN	0	-0.019	0.004	34.460	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	233	HIS	0	-0.050	-0.031	37.731	0.001	0.001	0.000	0.000	0.000	0.000
102	A	234	LEU	0	-0.020	-0.004	37.932	0.002	0.002	0.000	0.000	0.000	0.000
103	A	235	TYR	0	0.029	0.018	39.925	0.003	0.003	0.000	0.000	0.000	0.000
104	A	236	THR	0	-0.014	-0.015	39.732	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	237	PHE	0	0.034	0.032	38.431	0.002	0.002	0.000	0.000	0.000	0.000
106	A	238	THR	0	-0.019	-0.019	40.788	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	239	GLY	0	0.067	0.018	43.335	0.002	0.002	0.000	0.000	0.000	0.000
108	A	240	HIS	0	-0.043	-0.011	37.660	0.002	0.002	0.000	0.000	0.000	0.000
109	A	241	ARG	1	0.900	0.932	41.418	0.000	0.000	0.000	0.000	0.000	0.000
110	A	242	ASP	-1	-0.833	-0.919	39.232	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	243	ALA	0	-0.082	-0.048	34.982	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	244	VAL	0	-0.013	0.011	33.301	0.005	0.005	0.000	0.000	0.000	0.000
113	A	245	SER	0	-0.043	-0.056	30.917	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	246	GLY	0	0.015	0.000	28.943	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	247	LEU	0	-0.041	-0.034	28.713	0.000	0.000	0.000	0.000	0.000	0.000
116	A	248	ALA	0	0.042	0.026	27.955	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	249	PHE	0	0.016	0.004	29.255	0.001	0.001	0.000	0.000	0.000	0.000
118	A	250	ARG	1	0.839	0.938	29.851	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	251	ARG	1	0.941	0.958	23.620	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	252	GLY	0	0.008	-0.010	30.071	0.005	0.005	0.000	0.000	0.000	0.000
121	A	253	THR	0	-0.030	-0.012	32.368	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	254	HIS	0	-0.023	-0.039	33.775	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	255	GLN	0	0.007	0.003	35.936	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	256	LEU	0	-0.045	-0.026	32.523	0.000	0.000	0.000	0.000	0.000	0.000
125	A	257	TYR	0	0.049	0.021	32.259	0.003	0.003	0.000	0.000	0.000	0.000
126	A	258	SER	0	0.005	-0.017	32.781	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	259	THR	0	0.000	-0.004	31.764	0.006	0.006	0.000	0.000	0.000	0.000
128	A	260	SER	0	0.022	0.004	34.092	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	261	HIS	0	0.047	0.013	32.105	0.007	0.007	0.000	0.000	0.000	0.000
130	A	262	ASP	-1	-0.789	-0.850	36.679	0.000	0.000	0.000	0.000	0.000	0.000
131	A	263	ARG	1	0.850	0.932	37.843	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	264	SER	0	-0.072	-0.047	38.838	0.003	0.003	0.000	0.000	0.000	0.000
133	A	265	VAL	0	0.033	0.016	35.155	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	266	LYS	1	0.850	0.928	37.193	0.002	0.002	0.000	0.000	0.000	0.000
135	A	267	VAL	0	0.038	0.029	37.300	0.000	0.000	0.000	0.000	0.000	0.000
136	A	268	TRP	0	-0.026	-0.040	37.128	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	269	ASN	0	0.015	0.006	38.689	0.000	0.000	0.000	0.000	0.000	0.000
138	A	270	VAL	0	-0.010	-0.017	35.904	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	271	ALA	0	-0.023	-0.001	39.136	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	272	GLU	-1	-0.914	-0.953	40.872	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	273	ASN	0	-0.056	-0.020	41.864	0.000	0.000	0.000	0.000	0.000	0.000
142	A	274	SER	0	0.044	0.019	43.130	0.000	0.000	0.000	0.000	0.000	0.000
143	A	275	TYR	0	-0.031	0.000	42.649	0.000	0.000	0.000	0.000	0.000	0.000
144	A	276	VAL	0	-0.016	-0.004	42.199	0.000	0.000	0.000	0.000	0.000	0.000
145	A	277	GLU	-1	-0.889	-0.952	42.025	0.019	0.019	0.000	0.000	0.000	0.000
146	A	278	THR	0	-0.043	-0.039	41.900	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	279	LEU	0	0.034	0.037	38.919	0.002	0.002	0.000	0.000	0.000	0.000
148	A	280	PHE	0	0.021	-0.016	40.646	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	281	GLY	0	0.060	0.019	40.016	0.003	0.003	0.000	0.000	0.000	0.000
150	A	282	HIS	0	-0.045	0.009	33.240	0.002	0.002	0.000	0.000	0.000	0.000
151	A	283	GLN	0	0.008	-0.001	38.132	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	284	ASP	-1	-0.826	-0.905	36.225	0.011	0.011	0.000	0.000	0.000	0.000
153	A	285	ALA	0	-0.047	-0.008	35.085	0.000	0.000	0.000	0.000	0.000	0.000
154	A	286	VAL	0	-0.014	0.011	31.742	0.004	0.004	0.000	0.000	0.000	0.000
155	A	287	ALA	0	-0.015	0.014	28.103	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	288	ALA	0	-0.032	-0.025	25.892	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	289	LEU	0	-0.027	-0.018	27.473	0.006	0.006	0.000	0.000	0.000	0.000
158	A	290	ASP	-1	-0.816	-0.886	23.784	0.037	0.037	0.000	0.000	0.000	0.000
159	A	291	ALA	0	-0.017	-0.026	26.949	0.005	0.005	0.000	0.000	0.000	0.000
160	A	292	LEU	0	0.028	0.014	24.040	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	293	SER	0	-0.071	-0.053	28.206	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	294	ARG	1	0.831	0.903	30.922	-0.092	-0.092	0.000	0.000	0.000	0.000
163	A	295	GLU	-1	-0.850	-0.887	33.465	0.020	0.020	0.000	0.000	0.000	0.000
164	A	296	CYS	0	-0.089	-0.062	33.025	0.004	0.004	0.000	0.000	0.000	0.000
165	A	297	CYS	0	-0.014	0.014	31.053	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	298	VAL	0	0.029	0.011	26.996	0.005	0.005	0.000	0.000	0.000	0.000
167	A	299	THR	0	0.004	-0.023	29.344	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	300	ALA	0	-0.006	0.008	26.855	0.009	0.009	0.000	0.000	0.000	0.000
169	A	301	GLY	0	0.049	-0.004	28.985	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	302	GLY	0	0.020	0.022	29.914	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	303	ARG	1	0.879	0.904	30.921	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	304	ASP	-1	-0.776	-0.834	33.658	0.046	0.046	0.000	0.000	0.000	0.000
173	A	305	GLY	0	0.044	0.036	31.749	0.003	0.003	0.000	0.000	0.000	0.000
174	A	306	THR	0	-0.091	-0.074	32.537	0.007	0.007	0.000	0.000	0.000	0.000
175	A	307	VAL	0	0.008	0.006	27.471	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	308	ARG	1	0.809	0.905	30.763	-0.041	-0.041	0.000	0.000	0.000	0.000
177	A	309	VAL	0	0.016	0.004	31.030	0.000	0.000	0.000	0.000	0.000	0.000
178	A	310	TRP	0	-0.029	-0.032	33.523	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	311	LYS	1	0.867	0.913	35.836	-0.064	-0.064	0.000	0.000	0.000	0.000
180	A	312	ILE	0	0.022	0.013	36.589	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	313	PRO	0	0.030	0.031	39.360	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	314	GLU	-1	-0.877	-0.945	39.607	0.052	0.052	0.000	0.000	0.000	0.000
183	A	315	GLU	-1	-0.965	-0.960	42.802	0.026	0.026	0.000	0.000	0.000	0.000
184	A	316	SER	0	-0.041	-0.014	40.926	0.002	0.002	0.000	0.000	0.000	0.000
185	A	317	GLN	0	0.001	-0.022	38.147	0.001	0.001	0.000	0.000	0.000	0.000
186	A	318	LEU	0	-0.036	-0.008	34.890	0.002	0.002	0.000	0.000	0.000	0.000
187	A	319	VAL	0	0.000	0.004	35.310	0.000	0.000	0.000	0.000	0.000	0.000
188	A	320	PHE	0	-0.045	-0.025	30.332	0.004	0.004	0.000	0.000	0.000	0.000
189	A	321	TYR	0	0.060	0.027	32.922	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	322	GLY	0	-0.007	-0.031	29.234	0.009	0.009	0.000	0.000	0.000	0.000
191	A	323	HIS	0	-0.067	-0.002	23.144	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	324	GLN	0	0.012	0.007	27.522	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	325	GLY	0	0.036	0.038	28.130	0.002	0.002	0.000	0.000	0.000	0.000
194	A	326	SER	0	-0.078	-0.065	28.740	0.001	0.001	0.000	0.000	0.000	0.000
195	A	327	ILE	0	-0.021	-0.012	26.100	0.005	0.005	0.000	0.000	0.000	0.000
196	A	328	ASP	-1	-0.823	-0.913	24.847	0.013	0.013	0.000	0.000	0.000	0.000
197	A	329	CYS	0	-0.134	-0.037	21.348	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	330	ILE	0	-0.002	-0.017	22.813	0.019	0.019	0.000	0.000	0.000	0.000
199	A	331	HIS	0	-0.015	0.004	19.430	-0.040	-0.040	0.000	0.000	0.000	0.000
200	A	332	LEU	0	-0.028	-0.013	21.878	0.027	0.027	0.000	0.000	0.000	0.000
201	A	333	ILE	0	-0.012	0.003	18.752	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	334	ASN	0	0.073	0.032	21.008	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	335	GLU	-1	-0.733	-0.860	24.008	0.066	0.066	0.000	0.000	0.000	0.000
204	A	336	GLU	-1	-0.849	-0.905	26.948	0.108	0.108	0.000	0.000	0.000	0.000
205	A	337	HIS	1	0.824	0.905	23.585	-0.179	-0.179	0.000	0.000	0.000	0.000
206	A	338	MET	0	0.032	0.041	22.783	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	339	VAL	0	0.034	0.021	17.793	0.017	0.017	0.000	0.000	0.000	0.000
208	A	340	SER	0	-0.009	-0.020	21.110	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	341	GLY	0	0.035	-0.006	20.947	0.027	0.027	0.000	0.000	0.000	0.000
210	A	342	ALA	0	0.015	0.009	21.673	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	343	ASP	-1	-0.878	-0.949	23.273	0.050	0.050	0.000	0.000	0.000	0.000
212	A	344	ASP	-1	-0.775	-0.843	25.189	0.112	0.112	0.000	0.000	0.000	0.000
213	A	345	GLY	0	-0.009	-0.009	21.310	0.009	0.009	0.000	0.000	0.000	0.000
214	A	346	SER	0	-0.073	-0.076	20.331	0.032	0.032	0.000	0.000	0.000	0.000
215	A	347	VAL	0	-0.010	-0.006	17.021	-0.021	-0.021	0.000	0.000	0.000	0.000
216	A	348	ALA	0	-0.026	-0.004	20.171	0.024	0.024	0.000	0.000	0.000	0.000
217	A	349	LEU	0	0.026	0.021	18.518	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	350	TRP	0	0.007	-0.030	22.478	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	351	GLY	0	0.028	0.001	25.506	0.009	0.009	0.000	0.000	0.000	0.000
220	A	352	LEU	0	0.014	-0.001	28.017	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	353	SER	0	-0.005	0.005	31.127	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	354	LYS	1	0.791	0.907	29.151	-0.169	-0.169	0.000	0.000	0.000	0.000
223	A	355	LYS	1	1.009	1.003	31.728	-0.081	-0.081	0.000	0.000	0.000	0.000
224	A	356	ARG	1	0.979	0.994	31.254	-0.125	-0.125	0.000	0.000	0.000	0.000
225	A	357	PRO	0	0.064	0.044	25.709	0.003	0.003	0.000	0.000	0.000	0.000
226	A	358	LEU	0	-0.113	-0.070	24.798	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	359	ALA	0	0.059	0.046	21.640	0.012	0.012	0.000	0.000	0.000	0.000
228	A	360	LEU	0	-0.038	-0.030	22.629	-0.021	-0.021	0.000	0.000	0.000	0.000
229	A	361	GLN	0	-0.016	0.015	16.945	0.026	0.026	0.000	0.000	0.000	0.000
230	A	362	ARG	1	1.006	0.976	20.334	-0.199	-0.199	0.000	0.000	0.000	0.000
231	A	363	GLU	-1	-0.871	-0.934	20.281	0.190	0.190	0.000	0.000	0.000	0.000
232	A	364	ALA	0	0.016	0.022	16.320	0.018	0.018	0.000	0.000	0.000	0.000
233	A	365	HIS	0	-0.018	0.000	12.949	0.081	0.081	0.000	0.000	0.000	0.000
234	A	366	GLY	0	-0.005	0.010	16.259	-0.034	-0.034	0.000	0.000	0.000	0.000
235	A	367	LEU	0	0.038	0.015	18.479	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	368	ARG	1	0.917	0.943	21.256	0.023	0.023	0.000	0.000	0.000	0.000
237	A	369	GLY	0	0.001	0.011	23.804	0.002	0.002	0.000	0.000	0.000	0.000
238	A	370	GLU	-1	-0.910	-0.955	27.451	0.018	0.018	0.000	0.000	0.000	0.000
239	A	371	PRO	0	0.030	0.007	29.378	0.005	0.005	0.000	0.000	0.000	0.000
240	A	372	GLY	0	-0.051	-0.006	30.277	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	373	LEU	0	-0.069	-0.041	30.858	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	374	GLU	-1	-0.897	-0.936	25.640	0.073	0.073	0.000	0.000	0.000	0.000
243	A	375	GLN	0	-0.008	-0.010	26.065	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	376	PRO	0	0.024	0.003	22.659	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	377	PHE	0	-0.115	-0.046	19.202	-0.034	-0.034	0.000	0.000	0.000	0.000
246	A	378	TRP	0	0.036	0.024	20.782	0.012	0.012	0.000	0.000	0.000	0.000
247	A	379	ILE	0	-0.053	0.010	17.597	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	380	SER	0	-0.073	-0.053	19.064	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	381	SER	0	-0.060	-0.058	17.188	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	382	VAL	0	0.038	0.011	16.491	0.022	0.022	0.000	0.000	0.000	0.000
251	A	383	ALA	0	-0.023	-0.007	14.691	-0.038	-0.038	0.000	0.000	0.000	0.000
252	A	384	ALA	0	0.017	0.002	15.523	0.062	0.062	0.000	0.000	0.000	0.000
253	A	385	LEU	0	0.028	0.041	12.702	-0.059	-0.059	0.000	0.000	0.000	0.000
254	A	386	LEU	0	-0.013	-0.010	16.020	0.035	0.035	0.000	0.000	0.000	0.000
255	A	387	ASN	0	-0.062	-0.049	18.875	0.006	0.006	0.000	0.000	0.000	0.000
256	A	388	THR	0	0.008	0.010	15.328	0.034	0.034	0.000	0.000	0.000	0.000
257	A	389	ASP	-1	-0.863	-0.918	14.467	0.621	0.621	0.000	0.000	0.000	0.000
258	A	390	LEU	0	0.034	0.041	9.149	0.058	0.058	0.000	0.000	0.000	0.000
259	A	391	VAL	0	-0.018	-0.022	12.658	-0.135	-0.135	0.000	0.000	0.000	0.000
260	A	392	ALA	0	-0.003	0.003	11.055	0.108	0.108	0.000	0.000	0.000	0.000
261	A	393	THR	0	-0.031	-0.035	11.979	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	394	GLY	0	0.065	0.016	12.671	-0.026	-0.026	0.000	0.000	0.000	0.000
263	A	395	SER	0	0.039	-0.005	15.031	0.016	0.016	0.000	0.000	0.000	0.000
264	A	396	HIS	1	0.837	0.924	17.451	0.004	0.004	0.000	0.000	0.000	0.000
265	A	397	SER	0	0.039	0.021	14.059	-0.021	-0.021	0.000	0.000	0.000	0.000
266	A	398	SER	0	-0.089	-0.037	14.390	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	399	CYS	0	-0.006	-0.004	9.366	-0.088	-0.088	0.000	0.000	0.000	0.000
268	A	400	VAL	0	-0.015	-0.001	9.088	0.087	0.087	0.000	0.000	0.000	0.000
269	A	401	ARG	1	0.791	0.880	8.233	-0.411	-0.411	0.000	0.000	0.000	0.000
270	A	402	LEU	0	0.030	0.017	5.342	-0.203	-0.203	0.000	0.000	0.000	0.000
271	A	403	TRP	0	0.003	-0.028	8.652	0.236	0.236	0.000	0.000	0.000	0.000
272	A	404	GLN	0	0.009	-0.008	11.378	0.112	0.112	0.000	0.000	0.000	0.000
273	A	405	CYS	0	-0.114	-0.054	13.189	-0.086	-0.086	0.000	0.000	0.000	0.000
274	A	406	GLY	0	0.087	0.035	16.936	0.022	0.022	0.000	0.000	0.000	0.000
275	A	407	GLU	-1	-0.791	-0.890	19.214	0.247	0.247	0.000	0.000	0.000	0.000
276	A	408	GLY	0	-0.029	-0.022	22.400	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	409	PHE	0	-0.037	-0.039	19.615	-0.034	-0.034	0.000	0.000	0.000	0.000
278	A	410	ARG	1	0.791	0.876	22.192	-0.291	-0.291	0.000	0.000	0.000	0.000
279	A	411	GLN	0	-0.055	-0.040	18.359	-0.067	-0.067	0.000	0.000	0.000	0.000
280	A	412	LEU	0	-0.029	-0.007	15.579	0.005	0.005	0.000	0.000	0.000	0.000
281	A	413	ASP	-1	-0.827	-0.882	14.022	0.618	0.618	0.000	0.000	0.000	0.000
282	A	414	LEU	0	-0.035	-0.021	9.522	0.053	0.053	0.000	0.000	0.000	0.000
283	A	415	LEU	0	-0.015	-0.004	6.919	0.064	0.064	0.000	0.000	0.000	0.000
284	A	416	CYS	0	-0.026	-0.017	3.731	0.422	0.733	0.100	-0.141	-0.270	-0.001
285	A	417	ASP	-1	-0.764	-0.845	5.692	-0.068	-0.068	0.000	0.000	0.000	0.000
286	A	418	ILE	0	0.014	0.008	4.359	-0.335	-0.190	-0.001	-0.015	-0.129	0.000
287	A	419	PRO	0	-0.012	0.019	6.117	0.383	0.383	0.000	0.000	0.000	0.000
288	A	420	LEU	0	-0.011	-0.038	9.128	-0.111	-0.111	0.000	0.000	0.000	0.000
289	A	421	VAL	0	0.002	0.002	12.039	0.123	0.123	0.000	0.000	0.000	0.000
290	A	422	GLY	0	0.005	-0.022	15.669	-0.012	-0.012	0.000	0.000	0.000	0.000
291	A	423	PHE	0	-0.045	-0.025	17.557	0.021	0.021	0.000	0.000	0.000	0.000
292	A	424	ILE	0	0.050	0.042	14.002	-0.025	-0.025	0.000	0.000	0.000	0.000
293	A	425	ASN	0	-0.038	-0.011	17.177	0.060	0.060	0.000	0.000	0.000	0.000
294	A	426	SER	0	-0.004	-0.008	18.437	0.034	0.034	0.000	0.000	0.000	0.000
295	A	427	LEU	0	0.013	0.026	12.603	-0.050	-0.050	0.000	0.000	0.000	0.000
296	A	428	LYS	1	0.896	0.944	15.538	0.105	0.105	0.000	0.000	0.000	0.000
297	A	429	PHE	0	0.052	0.029	10.422	-0.072	-0.072	0.000	0.000	0.000	0.000
298	A	430	SER	0	-0.042	-0.002	14.164	0.015	0.015	0.000	0.000	0.000	0.000
299	A	431	SER	0	-0.056	-0.066	15.974	0.054	0.054	0.000	0.000	0.000	0.000
300	A	432	SER	0	-0.080	-0.063	14.850	0.037	0.037	0.000	0.000	0.000	0.000
301	A	433	GLY	0	0.006	0.008	13.068	0.049	0.049	0.000	0.000	0.000	0.000
302	A	434	ASP	-1	-0.860	-0.892	10.714	-0.204	-0.204	0.000	0.000	0.000	0.000
303	A	435	PHE	0	-0.065	-0.037	9.732	-0.219	-0.219	0.000	0.000	0.000	0.000
304	A	436	LEU	0	0.007	0.019	9.041	0.170	0.170	0.000	0.000	0.000	0.000
305	A	437	VAL	0	-0.013	-0.014	11.745	-0.135	-0.135	0.000	0.000	0.000	0.000
306	A	438	ALA	0	0.041	0.020	12.829	0.082	0.082	0.000	0.000	0.000	0.000
307	A	439	GLY	0	-0.023	-0.022	14.797	-0.032	-0.032	0.000	0.000	0.000	0.000
308	A	440	VAL	0	-0.005	0.000	15.665	0.037	0.037	0.000	0.000	0.000	0.000
309	A	441	GLY	0	0.013	-0.012	18.629	0.006	0.006	0.000	0.000	0.000	0.000
310	A	442	GLN	0	-0.003	0.001	21.280	0.017	0.017	0.000	0.000	0.000	0.000
311	A	443	GLU	-1	-0.865	-0.910	23.562	-0.086	-0.086	0.000	0.000	0.000	0.000
312	A	444	HIS	0	0.139	0.072	23.769	-0.020	-0.020	0.000	0.000	0.000	0.000
313	A	445	ARG	1	0.907	0.947	23.280	0.043	0.043	0.000	0.000	0.000	0.000
314	A	446	LEU	0	-0.020	-0.013	25.779	0.000	0.000	0.000	0.000	0.000	0.000
315	A	447	GLY	0	-0.011	-0.017	28.639	0.006	0.006	0.000	0.000	0.000	0.000
316	A	448	ARG	1	0.916	0.945	29.065	0.053	0.053	0.000	0.000	0.000	0.000
317	A	449	TRP	0	0.001	0.026	28.581	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	450	TRP	0	0.064	0.034	26.125	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	451	ARG	1	0.887	0.928	26.291	0.126	0.126	0.000	0.000	0.000	0.000
320	A	452	ILE	0	0.008	0.018	20.307	0.005	0.005	0.000	0.000	0.000	0.000
321	A	453	LYS	1	0.923	0.969	23.292	0.123	0.123	0.000	0.000	0.000	0.000
322	A	454	GLU	-1	-0.826	-0.938	20.437	-0.183	-0.183	0.000	0.000	0.000	0.000
323	A	455	ALA	0	0.037	0.049	19.251	-0.037	-0.037	0.000	0.000	0.000	0.000
324	A	456	ARG	1	0.842	0.908	19.416	0.297	0.297	0.000	0.000	0.000	0.000
325	A	457	ASN	0	0.019	0.017	20.056	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	458	SER	0	-0.034	-0.023	18.233	-0.014	-0.014	0.000	0.000	0.000	0.000
327	A	459	VAL	0	0.038	0.029	18.107	0.022	0.022	0.000	0.000	0.000	0.000
328	A	460	CYS	0	-0.036	-0.007	13.124	-0.027	-0.027	0.000	0.000	0.000	0.000
329	A	461	ILE	0	0.009	0.001	12.608	0.055	0.055	0.000	0.000	0.000	0.000
330	A	462	ILE	0	0.015	-0.001	7.045	-0.115	-0.115	0.000	0.000	0.000	0.000
331	A	463	PRO	0	0.007	0.019	7.240	0.304	0.304	0.000	0.000	0.000	0.000
332	A	464	LEU	0	0.004	-0.002	5.390	-0.524	-0.524	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:133:GLY)