FMO DATABASE

FMODB ID: N29LQ

Calculation Name: 4ZP4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ZP4

Chain ID: A

ChEMBL ID:

UniProt ID: P53762

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	261
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2894103.082181
FMO2-HF: Nuclear repulsion	2785816.826952
FMO2-HF: Total energy	-108286.255229
FMO2-MP2: Total energy	-108595.396513

3D Structure Molmil

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:98:GLU)

Summations of interaction energy for fragment #1(A:98:GLU)

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.
-275.704	-266.577	11.868	-9.457	-11.54	0.113

Interaction energy analysis for fragmet #1(A:98:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.736 / q_NPA : -0.876

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	100	ARG	1	0.949	0.966	1.963	-118.581	-113.113	10.686	-7.628	-8.526	0.100
4	A	101	ARG	1	0.977	0.992	2.504	-60.225	-56.945	1.175	-1.746	-2.710	0.013
5	A	102	ARG	1	0.984	0.994	3.912	-40.361	-39.982	0.007	-0.083	-0.304	0.000
6	A	103	ASN	0	0.036	0.010	6.631	-3.150	-3.150	0.000	0.000	0.000	0.000
7	A	104	LYS	1	0.972	0.986	7.309	-30.006	-30.006	0.000	0.000	0.000	0.000
8	A	105	MET	0	-0.004	0.019	8.616	-3.257	-3.257	0.000	0.000	0.000	0.000
9	A	106	THR	0	0.018	0.006	10.556	-2.635	-2.635	0.000	0.000	0.000	0.000
10	A	107	ALA	0	0.021	0.032	11.839	-1.721	-1.721	0.000	0.000	0.000	0.000
11	A	108	TYR	0	0.065	0.032	11.155	-0.392	-0.392	0.000	0.000	0.000	0.000
12	A	109	ILE	0	-0.048	-0.024	14.344	-1.220	-1.220	0.000	0.000	0.000	0.000
13	A	110	THR	0	-0.101	-0.060	15.879	-0.829	-0.829	0.000	0.000	0.000	0.000
14	A	111	GLU	-1	-0.883	-0.947	17.240	17.199	17.199	0.000	0.000	0.000	0.000
15	A	112	LEU	0	0.007	-0.017	18.310	-0.893	-0.893	0.000	0.000	0.000	0.000
16	A	113	SER	0	-0.013	-0.029	20.508	-0.571	-0.571	0.000	0.000	0.000	0.000
17	A	114	ASP	-1	-0.937	-0.963	21.071	14.427	14.427	0.000	0.000	0.000	0.000
18	A	115	MET	0	-0.015	-0.011	23.010	-0.745	-0.745	0.000	0.000	0.000	0.000
19	A	116	VAL	0	-0.039	0.000	24.375	-0.535	-0.535	0.000	0.000	0.000	0.000
20	A	117	PRO	0	0.113	0.068	26.569	0.050	0.050	0.000	0.000	0.000	0.000
21	A	118	THR	0	0.011	-0.008	29.849	0.019	0.019	0.000	0.000	0.000	0.000
22	A	119	CYS	0	-0.028	-0.017	25.130	0.143	0.143	0.000	0.000	0.000	0.000
23	A	120	SER	0	-0.051	-0.008	26.663	0.083	0.083	0.000	0.000	0.000	0.000
24	A	121	ALA	0	-0.075	-0.031	27.554	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	122	LEU	0	-0.059	-0.023	28.009	-0.332	-0.332	0.000	0.000	0.000	0.000
26	A	123	ALA	0	-0.005	0.000	29.582	0.201	0.201	0.000	0.000	0.000	0.000
27	A	124	ARG	1	0.956	0.970	26.818	-11.257	-11.257	0.000	0.000	0.000	0.000
28	A	125	LYS	1	0.990	0.989	20.195	-15.569	-15.569	0.000	0.000	0.000	0.000
29	A	126	PRO	0	0.045	0.024	24.143	0.135	0.135	0.000	0.000	0.000	0.000
30	A	127	ASP	-1	-0.786	-0.882	20.994	14.473	14.473	0.000	0.000	0.000	0.000
31	A	128	LYS	1	0.986	0.994	12.649	-21.006	-21.006	0.000	0.000	0.000	0.000
32	A	129	LEU	0	-0.023	-0.026	19.007	-0.050	-0.050	0.000	0.000	0.000	0.000
33	A	130	THR	0	-0.012	-0.029	21.437	-0.592	-0.592	0.000	0.000	0.000	0.000
34	A	131	ILE	0	0.042	0.037	20.095	-0.368	-0.368	0.000	0.000	0.000	0.000
35	A	132	LEU	0	-0.011	-0.010	17.467	-0.125	-0.125	0.000	0.000	0.000	0.000
36	A	133	ARG	1	0.919	0.953	21.687	-11.679	-11.679	0.000	0.000	0.000	0.000
37	A	134	MET	0	-0.033	-0.005	24.921	-0.423	-0.423	0.000	0.000	0.000	0.000
38	A	135	ALA	0	0.061	0.033	23.322	-0.345	-0.345	0.000	0.000	0.000	0.000
39	A	136	VAL	0	-0.031	-0.012	24.255	-0.378	-0.378	0.000	0.000	0.000	0.000
40	A	137	SER	0	-0.035	-0.034	26.661	-0.433	-0.433	0.000	0.000	0.000	0.000
41	A	138	HIS	0	0.023	0.013	27.785	-0.551	-0.551	0.000	0.000	0.000	0.000
42	A	139	MET	0	0.016	0.008	24.132	-0.090	-0.090	0.000	0.000	0.000	0.000
43	A	140	LYS	1	0.917	1.006	29.542	-9.995	-9.995	0.000	0.000	0.000	0.000
44	A	141	SER	0	-0.019	0.003	31.758	-0.346	-0.346	0.000	0.000	0.000	0.000
45	A	142	LEU	0	-0.067	-0.056	29.939	-0.333	-0.333	0.000	0.000	0.000	0.000
46	A	159	LEU	0	-0.036	-0.012	30.068	0.213	0.213	0.000	0.000	0.000	0.000
47	A	160	THR	0	-0.068	-0.067	31.322	-0.220	-0.220	0.000	0.000	0.000	0.000
48	A	161	ASP	-1	-0.856	-0.939	34.997	8.141	8.141	0.000	0.000	0.000	0.000
49	A	162	GLN	0	-0.013	-0.021	37.645	-0.101	-0.101	0.000	0.000	0.000	0.000
50	A	163	GLU	-1	-0.786	-0.877	33.640	9.354	9.354	0.000	0.000	0.000	0.000
51	A	164	LEU	0	-0.030	0.016	33.657	0.052	0.052	0.000	0.000	0.000	0.000
52	A	165	LYS	1	0.816	0.892	35.809	-7.286	-7.286	0.000	0.000	0.000	0.000
53	A	166	HIS	0	0.007	-0.018	37.965	-0.087	-0.087	0.000	0.000	0.000	0.000
54	A	167	LEU	0	0.013	0.011	32.044	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	168	ILE	0	-0.061	-0.010	36.243	0.005	0.005	0.000	0.000	0.000	0.000
56	A	169	LEU	0	0.009	0.015	38.468	-0.065	-0.065	0.000	0.000	0.000	0.000
57	A	170	GLU	-1	-0.918	-0.956	35.925	8.496	8.496	0.000	0.000	0.000	0.000
58	A	171	ALA	0	-0.076	-0.040	35.307	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	172	ALA	0	-0.100	-0.062	37.189	-0.082	-0.082	0.000	0.000	0.000	0.000
60	A	173	ASP	-1	-0.796	-0.901	39.883	6.967	6.967	0.000	0.000	0.000	0.000
61	A	174	GLY	0	-0.025	-0.030	42.059	-0.188	-0.188	0.000	0.000	0.000	0.000
62	A	175	PHE	0	-0.015	-0.008	43.521	0.046	0.046	0.000	0.000	0.000	0.000
63	A	176	LEU	0	-0.038	-0.022	43.094	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	177	PHE	0	0.021	0.001	46.089	-0.144	-0.144	0.000	0.000	0.000	0.000
65	A	178	ILE	0	-0.041	-0.031	47.435	0.089	0.089	0.000	0.000	0.000	0.000
66	A	179	VAL	0	0.021	0.020	50.878	-0.101	-0.101	0.000	0.000	0.000	0.000
67	A	180	SER	0	0.009	-0.019	53.964	0.027	0.027	0.000	0.000	0.000	0.000
68	A	181	CYS	0	-0.057	-0.038	54.072	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	182	GLU	-1	-0.935	-0.944	56.624	5.072	5.072	0.000	0.000	0.000	0.000
70	A	183	THR	0	0.013	-0.014	60.096	-0.057	-0.057	0.000	0.000	0.000	0.000
71	A	184	GLY	0	0.051	0.024	57.861	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	185	ARG	1	0.881	0.958	58.561	-5.052	-5.052	0.000	0.000	0.000	0.000
73	A	186	VAL	0	0.012	0.003	54.212	0.114	0.114	0.000	0.000	0.000	0.000
74	A	187	VAL	0	-0.054	-0.041	52.818	-0.059	-0.059	0.000	0.000	0.000	0.000
75	A	188	TYR	0	-0.004	-0.021	47.435	0.056	0.056	0.000	0.000	0.000	0.000
76	A	189	VAL	0	0.023	0.029	50.755	0.032	0.032	0.000	0.000	0.000	0.000
77	A	190	SER	0	0.042	0.028	45.854	-0.057	-0.057	0.000	0.000	0.000	0.000
78	A	191	ASP	-1	-0.735	-0.872	47.014	6.822	6.822	0.000	0.000	0.000	0.000
79	A	192	SER	0	0.027	-0.001	45.296	0.001	0.001	0.000	0.000	0.000	0.000
80	A	193	VAL	0	0.019	0.022	47.415	0.039	0.039	0.000	0.000	0.000	0.000
81	A	194	THR	0	-0.038	-0.017	50.434	-0.115	-0.115	0.000	0.000	0.000	0.000
82	A	195	PRO	0	-0.051	-0.023	46.816	-0.051	-0.051	0.000	0.000	0.000	0.000
83	A	196	VAL	0	-0.004	0.017	46.043	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	197	LEU	0	-0.036	-0.056	48.721	-0.061	-0.061	0.000	0.000	0.000	0.000
85	A	198	ASN	0	-0.020	0.010	52.239	-0.167	-0.167	0.000	0.000	0.000	0.000
86	A	199	GLN	0	0.035	-0.004	53.598	-0.141	-0.141	0.000	0.000	0.000	0.000
87	A	200	PRO	0	0.029	0.026	54.094	0.094	0.094	0.000	0.000	0.000	0.000
88	A	201	GLN	0	0.029	0.022	51.495	-0.081	-0.081	0.000	0.000	0.000	0.000
89	A	202	SER	0	-0.017	-0.023	54.845	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	203	GLU	-1	-0.917	-0.958	58.004	5.207	5.207	0.000	0.000	0.000	0.000
91	A	204	TRP	0	0.021	-0.007	52.970	0.036	0.036	0.000	0.000	0.000	0.000
92	A	205	PHE	0	-0.110	-0.037	54.495	0.031	0.031	0.000	0.000	0.000	0.000
93	A	206	GLY	0	0.011	0.002	56.762	-0.087	-0.087	0.000	0.000	0.000	0.000
94	A	207	SER	0	0.018	0.015	58.677	-0.118	-0.118	0.000	0.000	0.000	0.000
95	A	208	THR	0	0.010	-0.018	59.363	0.051	0.051	0.000	0.000	0.000	0.000
96	A	209	LEU	0	0.035	0.025	53.823	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	210	TYR	0	-0.006	-0.014	57.831	0.029	0.029	0.000	0.000	0.000	0.000
98	A	211	ASP	-1	-0.840	-0.907	60.790	5.078	5.078	0.000	0.000	0.000	0.000
99	A	212	GLN	0	-0.058	-0.033	57.016	0.019	0.019	0.000	0.000	0.000	0.000
100	A	213	VAL	0	-0.045	-0.009	56.028	0.094	0.094	0.000	0.000	0.000	0.000
101	A	214	HIS	0	0.043	0.023	58.583	-0.092	-0.092	0.000	0.000	0.000	0.000
102	A	215	PRO	0	0.037	0.021	60.566	0.026	0.026	0.000	0.000	0.000	0.000
103	A	216	ASP	-1	-0.803	-0.906	61.209	5.095	5.095	0.000	0.000	0.000	0.000
104	A	217	ASP	-1	-0.852	-0.906	56.713	5.771	5.771	0.000	0.000	0.000	0.000
105	A	218	VAL	0	0.016	0.014	58.575	0.074	0.074	0.000	0.000	0.000	0.000
106	A	219	ASP	-1	-0.803	-0.896	60.482	5.053	5.053	0.000	0.000	0.000	0.000
107	A	220	LYS	1	0.829	0.899	53.867	-5.804	-5.804	0.000	0.000	0.000	0.000
108	A	221	LEU	0	-0.028	-0.019	54.974	0.097	0.097	0.000	0.000	0.000	0.000
109	A	222	ARG	1	0.881	0.918	57.113	-4.978	-4.978	0.000	0.000	0.000	0.000
110	A	223	GLU	-1	-0.975	-0.968	56.921	5.486	5.486	0.000	0.000	0.000	0.000
111	A	224	GLN	0	-0.033	-0.015	51.250	0.173	0.173	0.000	0.000	0.000	0.000
112	A	225	LEU	0	-0.049	-0.021	53.693	0.136	0.136	0.000	0.000	0.000	0.000
113	A	226	SER	0	0.050	0.050	55.969	-0.116	-0.116	0.000	0.000	0.000	0.000
114	A	227	THR	0	-0.035	-0.027	55.607	0.095	0.095	0.000	0.000	0.000	0.000
115	A	228	SER	0	-0.014	-0.008	51.503	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	259	SER	0	0.050	0.024	46.577	-0.077	-0.077	0.000	0.000	0.000	0.000
117	A	260	ARG	1	0.864	0.925	40.031	-7.561	-7.561	0.000	0.000	0.000	0.000
118	A	261	ARG	1	0.879	0.937	45.444	-6.275	-6.275	0.000	0.000	0.000	0.000
119	A	262	SER	0	-0.044	-0.034	44.738	0.198	0.198	0.000	0.000	0.000	0.000
120	A	263	PHE	0	0.013	0.016	46.815	-0.084	-0.084	0.000	0.000	0.000	0.000
121	A	264	ILE	0	0.055	0.030	46.927	0.100	0.100	0.000	0.000	0.000	0.000
122	A	265	CYS	0	-0.097	-0.033	50.155	-0.155	-0.155	0.000	0.000	0.000	0.000
123	A	266	ARG	1	0.841	0.901	52.518	-5.405	-5.405	0.000	0.000	0.000	0.000
124	A	267	MET	0	0.009	0.004	51.708	-0.074	-0.074	0.000	0.000	0.000	0.000
125	A	268	ARG	1	0.902	0.948	55.710	-5.238	-5.238	0.000	0.000	0.000	0.000
126	A	269	CYS	0	0.015	0.019	54.229	0.062	0.062	0.000	0.000	0.000	0.000
127	A	270	GLY	0	-0.004	0.018	56.939	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	271	THR	0	-0.023	-0.008	58.007	0.011	0.011	0.000	0.000	0.000	0.000
129	A	301	PRO	0	0.000	-0.027	63.159	0.010	0.010	0.000	0.000	0.000	0.000
130	A	302	HIS	0	-0.002	0.015	58.789	0.010	0.010	0.000	0.000	0.000	0.000
131	A	303	PHE	0	0.013	-0.005	57.325	0.012	0.012	0.000	0.000	0.000	0.000
132	A	304	VAL	0	0.035	0.022	51.971	0.017	0.017	0.000	0.000	0.000	0.000
133	A	305	VAL	0	-0.031	-0.019	49.576	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	306	VAL	0	0.026	0.015	48.342	0.142	0.142	0.000	0.000	0.000	0.000
135	A	307	HIS	0	-0.038	-0.033	44.813	0.015	0.015	0.000	0.000	0.000	0.000
136	A	308	CYS	0	-0.008	0.005	45.861	0.065	0.065	0.000	0.000	0.000	0.000
137	A	309	THR	0	-0.017	-0.011	41.760	0.067	0.067	0.000	0.000	0.000	0.000
138	A	310	GLY	0	0.074	0.035	44.221	0.001	0.001	0.000	0.000	0.000	0.000
139	A	311	TYR	0	-0.067	-0.043	42.664	0.042	0.042	0.000	0.000	0.000	0.000
140	A	312	ILE	0	0.043	0.028	46.115	-0.059	-0.059	0.000	0.000	0.000	0.000
141	A	313	LYS	1	0.937	0.984	47.151	-6.450	-6.450	0.000	0.000	0.000	0.000
142	A	314	ALA	0	0.006	-0.002	49.159	-0.101	-0.101	0.000	0.000	0.000	0.000
143	A	315	TRP	0	0.035	0.008	51.132	0.124	0.124	0.000	0.000	0.000	0.000
144	A	334	LYS	1	0.991	0.989	58.275	-5.300	-5.300	0.000	0.000	0.000	0.000
145	A	335	PHE	0	-0.032	-0.019	53.345	0.092	0.092	0.000	0.000	0.000	0.000
146	A	336	CYS	0	0.001	0.044	52.019	-0.100	-0.100	0.000	0.000	0.000	0.000
147	A	337	LEU	0	-0.012	-0.004	48.956	0.087	0.087	0.000	0.000	0.000	0.000
148	A	338	VAL	0	-0.025	-0.002	44.742	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	339	ALA	0	0.015	-0.007	45.726	0.097	0.097	0.000	0.000	0.000	0.000
150	A	340	ILE	0	0.004	0.000	40.790	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	341	GLY	0	0.021	0.026	44.893	-0.037	-0.037	0.000	0.000	0.000	0.000
152	A	342	ARG	1	0.869	0.938	40.998	-7.477	-7.477	0.000	0.000	0.000	0.000
153	A	343	LEU	0	0.060	0.050	44.778	-0.160	-0.160	0.000	0.000	0.000	0.000
154	A	344	GLN	0	-0.015	-0.006	44.037	0.138	0.138	0.000	0.000	0.000	0.000
155	A	345	VAL	0	0.033	0.021	41.242	-0.074	-0.074	0.000	0.000	0.000	0.000
156	A	346	THR	0	-0.004	0.000	44.201	-0.137	-0.137	0.000	0.000	0.000	0.000
157	A	360	PRO	0	-0.022	-0.033	66.528	0.000	0.000	0.000	0.000	0.000	0.000
158	A	361	THR	0	0.030	0.026	63.786	-0.052	-0.052	0.000	0.000	0.000	0.000
159	A	362	GLU	-1	-0.914	-0.957	61.401	5.253	5.253	0.000	0.000	0.000	0.000
160	A	363	PHE	0	-0.027	-0.015	65.024	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	364	ILE	0	-0.006	-0.007	59.024	0.013	0.013	0.000	0.000	0.000	0.000
162	A	365	SER	0	-0.026	-0.025	62.930	-0.051	-0.051	0.000	0.000	0.000	0.000
163	A	366	ARG	1	0.915	0.974	57.280	-5.412	-5.412	0.000	0.000	0.000	0.000
164	A	367	HIS	0	0.036	0.024	61.833	-0.075	-0.075	0.000	0.000	0.000	0.000
165	A	368	ASN	0	0.059	0.045	61.848	0.093	0.093	0.000	0.000	0.000	0.000
166	A	369	ILE	0	0.051	0.000	60.482	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	370	GLU	-1	-0.865	-0.939	63.458	4.901	4.901	0.000	0.000	0.000	0.000
168	A	371	GLY	0	0.041	0.032	66.363	-0.074	-0.074	0.000	0.000	0.000	0.000
169	A	372	ILE	0	-0.046	-0.006	67.759	-0.060	-0.060	0.000	0.000	0.000	0.000
170	A	373	PHE	0	-0.014	0.002	66.697	0.102	0.102	0.000	0.000	0.000	0.000
171	A	374	THR	0	0.008	-0.006	62.895	-0.043	-0.043	0.000	0.000	0.000	0.000
172	A	375	PHE	0	-0.039	-0.028	61.183	0.038	0.038	0.000	0.000	0.000	0.000
173	A	376	VAL	0	0.029	0.016	64.516	0.005	0.005	0.000	0.000	0.000	0.000
174	A	377	ASP	-1	-0.721	-0.809	63.255	5.073	5.073	0.000	0.000	0.000	0.000
175	A	378	HIS	0	0.060	0.005	64.294	-0.054	-0.054	0.000	0.000	0.000	0.000
176	A	379	ARG	1	0.833	0.896	61.797	-5.231	-5.231	0.000	0.000	0.000	0.000
177	A	380	CYS	0	-0.022	0.015	68.553	-0.034	-0.034	0.000	0.000	0.000	0.000
178	A	381	VAL	0	0.018	0.013	70.475	-0.062	-0.062	0.000	0.000	0.000	0.000
179	A	382	ALA	0	-0.046	-0.019	70.796	-0.065	-0.065	0.000	0.000	0.000	0.000
180	A	383	THR	0	-0.030	0.003	68.638	-0.047	-0.047	0.000	0.000	0.000	0.000
181	A	384	VAL	0	0.007	-0.009	71.939	-0.051	-0.051	0.000	0.000	0.000	0.000
182	A	385	GLY	0	0.017	0.009	74.516	-0.072	-0.072	0.000	0.000	0.000	0.000
183	A	386	TYR	0	-0.115	-0.080	74.474	-0.075	-0.075	0.000	0.000	0.000	0.000
184	A	387	GLN	0	0.024	0.008	74.170	0.085	0.085	0.000	0.000	0.000	0.000
185	A	388	PRO	0	0.100	0.038	69.671	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	389	GLN	0	0.063	0.019	71.673	0.064	0.064	0.000	0.000	0.000	0.000
187	A	390	GLU	-1	-0.845	-0.921	73.833	4.113	4.113	0.000	0.000	0.000	0.000
188	A	391	LEU	0	-0.023	0.011	71.008	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	392	LEU	0	-0.028	-0.022	67.315	0.021	0.021	0.000	0.000	0.000	0.000
190	A	393	GLY	0	-0.019	-0.009	70.111	-0.075	-0.075	0.000	0.000	0.000	0.000
191	A	394	LYS	1	0.837	0.937	71.726	-4.365	-4.365	0.000	0.000	0.000	0.000
192	A	395	ASN	0	-0.009	-0.027	70.504	0.091	0.091	0.000	0.000	0.000	0.000
193	A	396	ILE	0	0.041	0.022	67.801	-0.069	-0.069	0.000	0.000	0.000	0.000
194	A	397	VAL	0	-0.003	-0.019	71.292	-0.049	-0.049	0.000	0.000	0.000	0.000
195	A	398	GLU	-1	-0.893	-0.935	73.590	4.233	4.233	0.000	0.000	0.000	0.000
196	A	399	PHE	0	-0.063	-0.040	73.864	-0.079	-0.079	0.000	0.000	0.000	0.000
197	A	400	CYS	0	-0.023	0.019	73.832	0.008	0.008	0.000	0.000	0.000	0.000
198	A	401	HIS	0	0.063	0.044	75.859	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	402	PRO	0	0.031	0.001	77.733	0.050	0.050	0.000	0.000	0.000	0.000
200	A	403	GLU	-1	-0.874	-0.913	79.013	4.053	4.053	0.000	0.000	0.000	0.000
201	A	404	ASP	-1	-0.749	-0.876	74.407	4.327	4.327	0.000	0.000	0.000	0.000
202	A	405	GLN	0	-0.067	-0.051	73.891	0.075	0.075	0.000	0.000	0.000	0.000
203	A	406	GLN	0	-0.010	-0.005	71.442	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	407	LEU	0	0.134	0.068	70.017	0.070	0.070	0.000	0.000	0.000	0.000
205	A	408	LEU	0	0.018	0.030	68.269	0.092	0.092	0.000	0.000	0.000	0.000
206	A	409	ARG	1	0.905	0.934	68.227	-4.309	-4.309	0.000	0.000	0.000	0.000
207	A	410	ASP	-1	-0.869	-0.914	67.823	4.708	4.708	0.000	0.000	0.000	0.000
208	A	411	SER	0	-0.026	-0.036	64.299	0.101	0.101	0.000	0.000	0.000	0.000
209	A	412	PHE	0	-0.044	-0.032	63.848	0.098	0.098	0.000	0.000	0.000	0.000
210	A	413	GLN	0	-0.049	-0.013	63.547	0.054	0.054	0.000	0.000	0.000	0.000
211	A	414	GLN	0	-0.028	-0.017	61.259	0.113	0.113	0.000	0.000	0.000	0.000
212	A	415	VAL	0	0.049	0.031	59.314	0.095	0.095	0.000	0.000	0.000	0.000
213	A	416	VAL	0	-0.006	0.014	58.050	0.118	0.118	0.000	0.000	0.000	0.000
214	A	417	LYS	1	0.921	0.958	57.644	-5.156	-5.156	0.000	0.000	0.000	0.000
215	A	418	LEU	0	-0.083	-0.031	56.219	0.084	0.084	0.000	0.000	0.000	0.000
216	A	419	LYS	1	0.884	0.920	50.997	-6.232	-6.232	0.000	0.000	0.000	0.000
217	A	420	GLY	0	-0.014	-0.001	51.750	0.118	0.118	0.000	0.000	0.000	0.000
218	A	421	GLN	0	-0.055	-0.022	50.927	-0.054	-0.054	0.000	0.000	0.000	0.000
219	A	422	VAL	0	-0.021	-0.021	54.032	-0.097	-0.097	0.000	0.000	0.000	0.000
220	A	423	LEU	0	-0.005	0.010	56.723	0.003	0.003	0.000	0.000	0.000	0.000
221	A	424	SER	0	-0.003	-0.017	60.113	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	425	VAL	0	-0.018	-0.001	62.848	-0.030	-0.030	0.000	0.000	0.000	0.000
223	A	426	MET	0	-0.031	-0.028	66.533	0.029	0.029	0.000	0.000	0.000	0.000
224	A	427	PHE	0	-0.026	-0.014	68.937	-0.036	-0.036	0.000	0.000	0.000	0.000
225	A	428	ARG	1	0.783	0.865	72.854	-4.129	-4.129	0.000	0.000	0.000	0.000
226	A	429	PHE	0	0.017	-0.010	71.735	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	430	ARG	1	0.881	0.956	75.600	-4.198	-4.198	0.000	0.000	0.000	0.000
228	A	431	SER	0	0.044	0.017	77.748	0.013	0.013	0.000	0.000	0.000	0.000
229	A	432	LYS	1	0.877	0.941	78.741	-4.105	-4.105	0.000	0.000	0.000	0.000
230	A	433	THR	0	-0.018	-0.021	80.408	-0.035	-0.035	0.000	0.000	0.000	0.000
231	A	434	ARG	1	0.886	0.939	82.186	-3.899	-3.899	0.000	0.000	0.000	0.000
232	A	435	GLU	-1	-0.924	-0.937	81.776	3.942	3.942	0.000	0.000	0.000	0.000
233	A	436	TRP	0	0.009	-0.009	78.768	0.069	0.069	0.000	0.000	0.000	0.000
234	A	437	LEU	0	0.020	0.003	75.619	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	438	TRP	0	0.000	0.025	73.656	0.054	0.054	0.000	0.000	0.000	0.000
236	A	439	MET	0	-0.011	0.003	69.291	0.033	0.033	0.000	0.000	0.000	0.000
237	A	440	ARG	1	0.933	0.972	61.104	-5.201	-5.201	0.000	0.000	0.000	0.000
238	A	441	THR	0	0.001	-0.005	64.970	0.006	0.006	0.000	0.000	0.000	0.000
239	A	442	SER	0	-0.027	0.000	59.890	0.000	0.000	0.000	0.000	0.000	0.000
240	A	443	SER	0	0.010	-0.004	59.682	0.023	0.023	0.000	0.000	0.000	0.000
241	A	444	PHE	0	0.039	0.025	53.050	0.020	0.020	0.000	0.000	0.000	0.000
242	A	445	THR	0	-0.023	-0.008	55.632	-0.091	-0.091	0.000	0.000	0.000	0.000
243	A	446	PHE	0	-0.005	0.001	50.734	0.129	0.129	0.000	0.000	0.000	0.000
244	A	447	GLN	0	0.046	0.010	50.323	-0.200	-0.200	0.000	0.000	0.000	0.000
245	A	448	ASN	0	-0.034	-0.023	48.943	0.255	0.255	0.000	0.000	0.000	0.000
246	A	449	PRO	0	0.006	0.001	44.865	0.066	0.066	0.000	0.000	0.000	0.000
247	A	450	TYR	0	-0.072	-0.019	42.900	0.219	0.219	0.000	0.000	0.000	0.000
248	A	451	SER	0	0.030	-0.010	45.777	0.078	0.078	0.000	0.000	0.000	0.000
249	A	452	ASP	-1	-0.827	-0.904	47.848	6.480	6.480	0.000	0.000	0.000	0.000
250	A	453	GLU	-1	-0.936	-0.959	49.679	5.798	5.798	0.000	0.000	0.000	0.000
251	A	454	ILE	0	-0.049	-0.024	52.899	0.072	0.072	0.000	0.000	0.000	0.000
252	A	455	GLU	-1	-0.882	-0.927	53.056	5.933	5.933	0.000	0.000	0.000	0.000
253	A	456	TYR	0	-0.038	-0.031	54.569	-0.134	-0.134	0.000	0.000	0.000	0.000
254	A	457	ILE	0	-0.013	-0.001	57.431	0.101	0.101	0.000	0.000	0.000	0.000
255	A	458	ILE	0	-0.042	-0.006	55.003	-0.081	-0.081	0.000	0.000	0.000	0.000
256	A	459	CYS	0	-0.026	-0.021	59.083	0.045	0.045	0.000	0.000	0.000	0.000
257	A	460	THR	0	-0.038	-0.013	59.812	0.034	0.034	0.000	0.000	0.000	0.000
258	A	461	ASN	0	0.001	-0.026	62.139	0.004	0.004	0.000	0.000	0.000	0.000
259	A	462	THR	0	-0.001	-0.016	64.114	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	463	ASN	0	-0.007	-0.011	66.800	0.010	0.010	0.000	0.000	0.000	0.000
261	A	464	VAL	0	-0.006	0.005	69.119	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:98:GLU)