FMO DATABASE

FMODB ID: 1NV8Z

Calculation Name: 4ZP4-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZP4

Chain ID: C

ChEMBL ID:

UniProt ID: P53762

Base Structure: X-ray

Registration Date: 2023-09-23

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	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	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2836017.841228
FMO2-HF: Nuclear repulsion	2728818.120843
FMO2-HF: Total energy	-107199.720385
FMO2-MP2: Total energy	-107505.74046

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(C:98:GLU)

Summations of interaction energy for fragment #1(C: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.
-228.352	-220.75	3.037	-3.727	-6.91	0.051

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.796 / q_NPA : -0.911

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	C	100	ARG	1	0.943	0.957	2.110	-90.799	-83.990	3.030	-3.583	-6.256	0.050
4	C	101	ARG	1	1.002	1.019	3.442	-42.086	-41.482	0.008	-0.135	-0.476	0.001
5	C	102	ARG	1	0.940	0.954	5.163	-48.130	-47.941	-0.001	-0.009	-0.178	0.000
6	C	103	ASN	0	0.046	0.026	7.254	-1.216	-1.216	0.000	0.000	0.000	0.000
7	C	104	LYS	1	1.016	1.018	8.846	-23.191	-23.191	0.000	0.000	0.000	0.000
8	C	105	MET	0	0.028	0.024	10.131	-2.247	-2.247	0.000	0.000	0.000	0.000
9	C	106	THR	0	-0.016	-0.012	11.666	-1.897	-1.897	0.000	0.000	0.000	0.000
10	C	107	ALA	0	0.049	0.034	13.162	-1.369	-1.369	0.000	0.000	0.000	0.000
11	C	108	TYR	0	0.006	0.014	11.601	-0.809	-0.809	0.000	0.000	0.000	0.000
12	C	109	ILE	0	-0.062	-0.042	15.248	-0.934	-0.934	0.000	0.000	0.000	0.000
13	C	110	THR	0	-0.020	-0.026	17.156	-0.690	-0.690	0.000	0.000	0.000	0.000
14	C	111	GLU	-1	-0.867	-0.872	18.559	14.467	14.467	0.000	0.000	0.000	0.000
15	C	112	LEU	0	-0.073	-0.026	19.831	-0.692	-0.692	0.000	0.000	0.000	0.000
16	C	113	SER	0	-0.198	-0.181	21.517	-0.523	-0.523	0.000	0.000	0.000	0.000
17	C	114	ASP	-1	-0.794	-0.896	22.595	13.358	13.358	0.000	0.000	0.000	0.000
18	C	115	MET	0	-0.025	-0.014	24.100	-0.555	-0.555	0.000	0.000	0.000	0.000
19	C	116	VAL	0	-0.026	0.006	25.706	-0.439	-0.439	0.000	0.000	0.000	0.000
20	C	117	PRO	0	0.106	0.044	28.360	0.060	0.060	0.000	0.000	0.000	0.000
21	C	118	THR	0	0.032	0.006	31.747	0.070	0.070	0.000	0.000	0.000	0.000
22	C	119	CYS	0	-0.058	-0.045	26.368	0.111	0.111	0.000	0.000	0.000	0.000
23	C	120	SER	0	-0.007	0.007	28.610	0.118	0.118	0.000	0.000	0.000	0.000
24	C	121	ALA	0	-0.064	-0.027	29.560	-0.024	-0.024	0.000	0.000	0.000	0.000
25	C	122	LEU	0	-0.055	-0.010	29.166	-0.225	-0.225	0.000	0.000	0.000	0.000
26	C	123	ALA	0	0.002	0.009	30.862	0.158	0.158	0.000	0.000	0.000	0.000
27	C	124	ARG	1	0.953	0.972	27.401	-10.710	-10.710	0.000	0.000	0.000	0.000
28	C	125	LYS	1	0.982	0.996	19.710	-15.406	-15.406	0.000	0.000	0.000	0.000
29	C	126	PRO	0	0.024	0.014	25.018	0.257	0.257	0.000	0.000	0.000	0.000
30	C	127	ASP	-1	-0.825	-0.901	21.967	13.787	13.787	0.000	0.000	0.000	0.000
31	C	128	LYS	1	0.959	0.964	13.819	-19.739	-19.739	0.000	0.000	0.000	0.000
32	C	129	LEU	0	0.040	0.017	19.564	-0.151	-0.151	0.000	0.000	0.000	0.000
33	C	130	THR	0	0.037	-0.015	21.853	-0.510	-0.510	0.000	0.000	0.000	0.000
34	C	131	ILE	0	0.040	0.019	21.281	-0.315	-0.315	0.000	0.000	0.000	0.000
35	C	132	LEU	0	0.006	-0.004	17.987	-0.139	-0.139	0.000	0.000	0.000	0.000
36	C	133	ARG	1	0.925	0.960	22.248	-11.256	-11.256	0.000	0.000	0.000	0.000
37	C	134	MET	0	-0.053	-0.007	25.688	-0.356	-0.356	0.000	0.000	0.000	0.000
38	C	135	ALA	0	0.046	0.030	23.595	-0.300	-0.300	0.000	0.000	0.000	0.000
39	C	136	VAL	0	-0.031	-0.009	24.425	-0.327	-0.327	0.000	0.000	0.000	0.000
40	C	137	SER	0	-0.076	-0.048	26.709	-0.404	-0.404	0.000	0.000	0.000	0.000
41	C	138	HIS	0	0.050	0.013	28.500	-0.344	-0.344	0.000	0.000	0.000	0.000
42	C	139	MET	0	-0.029	-0.010	23.782	-0.125	-0.125	0.000	0.000	0.000	0.000
43	C	140	LYS	1	0.892	0.950	29.808	-9.656	-9.656	0.000	0.000	0.000	0.000
44	C	141	SER	0	-0.008	-0.024	32.275	-0.202	-0.202	0.000	0.000	0.000	0.000
45	C	142	LEU	0	-0.002	0.049	32.670	-0.292	-0.292	0.000	0.000	0.000	0.000
46	C	161	ASP	-1	-0.854	-0.954	36.260	7.922	7.922	0.000	0.000	0.000	0.000
47	C	162	GLN	0	-0.034	-0.019	38.004	-0.163	-0.163	0.000	0.000	0.000	0.000
48	C	163	GLU	-1	-0.887	-0.928	34.440	8.598	8.598	0.000	0.000	0.000	0.000
49	C	164	LEU	0	0.021	0.017	34.703	0.065	0.065	0.000	0.000	0.000	0.000
50	C	165	LYS	1	0.929	0.962	36.635	-6.871	-6.871	0.000	0.000	0.000	0.000
51	C	166	HIS	0	0.006	-0.010	38.966	-0.187	-0.187	0.000	0.000	0.000	0.000
52	C	167	LEU	0	0.024	0.017	32.680	0.019	0.019	0.000	0.000	0.000	0.000
53	C	168	ILE	0	-0.068	-0.028	36.882	0.009	0.009	0.000	0.000	0.000	0.000
54	C	169	LEU	0	-0.074	-0.035	38.858	-0.075	-0.075	0.000	0.000	0.000	0.000
55	C	170	GLU	-1	-0.913	-0.951	37.583	7.718	7.718	0.000	0.000	0.000	0.000
56	C	171	ALA	0	-0.067	-0.028	36.245	-0.005	-0.005	0.000	0.000	0.000	0.000
57	C	172	ALA	0	-0.059	-0.049	38.201	-0.071	-0.071	0.000	0.000	0.000	0.000
58	C	173	ASP	-1	-0.844	-0.904	40.822	6.815	6.815	0.000	0.000	0.000	0.000
59	C	174	GLY	0	-0.031	-0.054	42.732	-0.182	-0.182	0.000	0.000	0.000	0.000
60	C	175	PHE	0	-0.035	-0.009	43.937	0.060	0.060	0.000	0.000	0.000	0.000
61	C	176	LEU	0	-0.044	-0.018	43.325	-0.030	-0.030	0.000	0.000	0.000	0.000
62	C	177	PHE	0	-0.009	-0.022	46.051	-0.108	-0.108	0.000	0.000	0.000	0.000
63	C	178	ILE	0	-0.010	-0.022	47.619	0.079	0.079	0.000	0.000	0.000	0.000
64	C	179	VAL	0	0.014	0.016	50.666	-0.094	-0.094	0.000	0.000	0.000	0.000
65	C	180	SER	0	0.000	-0.004	53.797	0.051	0.051	0.000	0.000	0.000	0.000
66	C	181	CYS	0	-0.032	-0.023	54.548	0.006	0.006	0.000	0.000	0.000	0.000
67	C	182	GLU	-1	-0.969	-0.966	56.949	4.893	4.893	0.000	0.000	0.000	0.000
68	C	183	THR	0	0.021	-0.010	60.236	-0.038	-0.038	0.000	0.000	0.000	0.000
69	C	184	GLY	0	0.059	0.028	58.105	-0.040	-0.040	0.000	0.000	0.000	0.000
70	C	185	ARG	1	0.885	0.983	58.627	-4.892	-4.892	0.000	0.000	0.000	0.000
71	C	186	VAL	0	0.041	0.017	54.231	0.098	0.098	0.000	0.000	0.000	0.000
72	C	187	VAL	0	-0.051	-0.029	52.675	-0.056	-0.056	0.000	0.000	0.000	0.000
73	C	188	TYR	0	-0.027	-0.019	47.134	0.091	0.091	0.000	0.000	0.000	0.000
74	C	189	VAL	0	0.041	0.035	50.670	0.034	0.034	0.000	0.000	0.000	0.000
75	C	190	SER	0	-0.035	0.006	46.993	0.014	0.014	0.000	0.000	0.000	0.000
76	C	191	ASP	-1	-0.789	-0.919	47.839	6.363	6.363	0.000	0.000	0.000	0.000
77	C	192	SER	0	0.032	-0.001	45.815	-0.011	-0.011	0.000	0.000	0.000	0.000
78	C	193	VAL	0	0.004	0.011	48.027	0.032	0.032	0.000	0.000	0.000	0.000
79	C	194	THR	0	-0.041	-0.017	50.926	-0.112	-0.112	0.000	0.000	0.000	0.000
80	C	195	PRO	0	-0.056	-0.013	47.715	-0.074	-0.074	0.000	0.000	0.000	0.000
81	C	196	VAL	0	0.000	0.018	46.856	-0.007	-0.007	0.000	0.000	0.000	0.000
82	C	197	LEU	0	-0.020	-0.031	49.544	-0.045	-0.045	0.000	0.000	0.000	0.000
83	C	198	ASN	0	-0.030	-0.016	53.151	-0.123	-0.123	0.000	0.000	0.000	0.000
84	C	199	GLN	0	0.004	-0.012	54.576	-0.163	-0.163	0.000	0.000	0.000	0.000
85	C	200	PRO	0	0.045	0.037	54.941	0.097	0.097	0.000	0.000	0.000	0.000
86	C	201	GLN	0	0.033	-0.003	51.016	-0.036	-0.036	0.000	0.000	0.000	0.000
87	C	202	SER	0	-0.029	-0.029	55.245	0.000	0.000	0.000	0.000	0.000	0.000
88	C	203	GLU	-1	-0.950	-0.962	58.698	4.928	4.928	0.000	0.000	0.000	0.000
89	C	204	TRP	0	0.024	0.004	53.425	0.004	0.004	0.000	0.000	0.000	0.000
90	C	205	PHE	0	-0.043	-0.015	57.112	-0.006	-0.006	0.000	0.000	0.000	0.000
91	C	206	GLY	0	-0.012	0.003	58.634	-0.071	-0.071	0.000	0.000	0.000	0.000
92	C	207	SER	0	-0.009	-0.003	60.462	-0.074	-0.074	0.000	0.000	0.000	0.000
93	C	208	THR	0	-0.004	-0.028	60.060	0.087	0.087	0.000	0.000	0.000	0.000
94	C	209	LEU	0	0.012	0.013	54.084	-0.019	-0.019	0.000	0.000	0.000	0.000
95	C	210	TYR	0	0.013	-0.021	58.043	0.038	0.038	0.000	0.000	0.000	0.000
96	C	211	ASP	-1	-0.833	-0.924	60.697	4.872	4.872	0.000	0.000	0.000	0.000
97	C	212	GLN	0	-0.057	-0.023	57.515	0.008	0.008	0.000	0.000	0.000	0.000
98	C	213	VAL	0	-0.038	-0.016	56.286	0.096	0.096	0.000	0.000	0.000	0.000
99	C	214	HIS	0	-0.015	0.006	58.772	-0.069	-0.069	0.000	0.000	0.000	0.000
100	C	215	PRO	0	0.010	0.000	60.856	0.020	0.020	0.000	0.000	0.000	0.000
101	C	216	ASP	-1	-0.878	-0.947	62.391	4.805	4.805	0.000	0.000	0.000	0.000
102	C	217	ASP	-1	-0.883	-0.956	57.786	5.402	5.402	0.000	0.000	0.000	0.000
103	C	218	VAL	0	0.024	0.000	58.962	0.079	0.079	0.000	0.000	0.000	0.000
104	C	219	ASP	-1	-0.807	-0.905	60.411	4.898	4.898	0.000	0.000	0.000	0.000
105	C	220	LYS	1	0.985	1.000	54.556	-5.525	-5.525	0.000	0.000	0.000	0.000
106	C	221	LEU	0	-0.025	-0.001	55.343	0.098	0.098	0.000	0.000	0.000	0.000
107	C	222	ARG	1	0.930	0.947	56.765	-4.839	-4.839	0.000	0.000	0.000	0.000
108	C	223	GLU	-1	-1.017	-1.000	57.337	5.231	5.231	0.000	0.000	0.000	0.000
109	C	224	GLN	0	-0.051	-0.034	51.513	0.157	0.157	0.000	0.000	0.000	0.000
110	C	225	LEU	0	-0.081	-0.032	53.412	0.116	0.116	0.000	0.000	0.000	0.000
111	C	226	SER	0	0.005	0.015	55.351	-0.056	-0.056	0.000	0.000	0.000	0.000
112	C	227	THR	0	0.016	-0.002	54.538	0.071	0.071	0.000	0.000	0.000	0.000
113	C	228	SER	0	-0.039	-0.013	50.826	0.024	0.024	0.000	0.000	0.000	0.000
114	C	259	SER	0	0.045	0.034	46.360	-0.041	-0.041	0.000	0.000	0.000	0.000
115	C	260	ARG	1	0.947	0.978	39.461	-7.219	-7.219	0.000	0.000	0.000	0.000
116	C	261	ARG	1	0.910	0.955	45.549	-6.035	-6.035	0.000	0.000	0.000	0.000
117	C	262	SER	0	-0.036	-0.038	45.226	0.170	0.170	0.000	0.000	0.000	0.000
118	C	263	PHE	0	-0.015	0.016	47.168	-0.066	-0.066	0.000	0.000	0.000	0.000
119	C	264	ILE	0	0.038	0.018	48.549	0.084	0.084	0.000	0.000	0.000	0.000
120	C	265	CYS	0	-0.061	-0.013	51.112	-0.115	-0.115	0.000	0.000	0.000	0.000
121	C	266	ARG	1	0.891	0.964	53.612	-5.162	-5.162	0.000	0.000	0.000	0.000
122	C	267	MET	0	0.024	0.010	52.366	-0.057	-0.057	0.000	0.000	0.000	0.000
123	C	268	ARG	1	0.904	0.965	56.344	-5.121	-5.121	0.000	0.000	0.000	0.000
124	C	269	CYS	0	-0.039	0.003	56.952	0.096	0.096	0.000	0.000	0.000	0.000
125	C	270	GLY	0	-0.019	-0.006	57.718	-0.141	-0.141	0.000	0.000	0.000	0.000
126	C	301	PRO	0	0.023	0.003	64.385	-0.014	-0.014	0.000	0.000	0.000	0.000
127	C	302	HIS	0	-0.020	-0.005	57.840	-0.018	-0.018	0.000	0.000	0.000	0.000
128	C	303	PHE	0	0.038	0.004	57.956	0.019	0.019	0.000	0.000	0.000	0.000
129	C	304	VAL	0	0.034	0.020	52.889	0.032	0.032	0.000	0.000	0.000	0.000
130	C	305	VAL	0	-0.010	-0.014	50.394	-0.028	-0.028	0.000	0.000	0.000	0.000
131	C	306	VAL	0	-0.012	-0.002	49.191	0.142	0.142	0.000	0.000	0.000	0.000
132	C	307	HIS	0	-0.001	0.001	45.580	-0.030	-0.030	0.000	0.000	0.000	0.000
133	C	308	CYS	0	-0.007	0.001	46.291	0.074	0.074	0.000	0.000	0.000	0.000
134	C	309	THR	0	-0.022	-0.007	42.205	0.046	0.046	0.000	0.000	0.000	0.000
135	C	310	GLY	0	0.061	0.013	44.213	0.009	0.009	0.000	0.000	0.000	0.000
136	C	311	TYR	0	-0.094	-0.057	42.492	0.044	0.044	0.000	0.000	0.000	0.000
137	C	312	ILE	0	0.050	0.023	46.096	-0.052	-0.052	0.000	0.000	0.000	0.000
138	C	313	LYS	1	0.931	0.966	45.583	-6.343	-6.343	0.000	0.000	0.000	0.000
139	C	314	ALA	0	0.023	0.007	48.654	-0.119	-0.119	0.000	0.000	0.000	0.000
140	C	315	TRP	0	-0.019	-0.033	50.348	0.072	0.072	0.000	0.000	0.000	0.000
141	C	334	LYS	1	0.998	0.992	56.358	-5.196	-5.196	0.000	0.000	0.000	0.000
142	C	335	PHE	0	0.017	0.019	52.089	0.104	0.104	0.000	0.000	0.000	0.000
143	C	336	CYS	0	-0.004	-0.001	51.580	-0.094	-0.094	0.000	0.000	0.000	0.000
144	C	337	LEU	0	0.027	0.035	48.543	0.107	0.107	0.000	0.000	0.000	0.000
145	C	338	VAL	0	-0.050	-0.010	45.121	-0.038	-0.038	0.000	0.000	0.000	0.000
146	C	339	ALA	0	0.011	-0.011	45.633	0.105	0.105	0.000	0.000	0.000	0.000
147	C	340	ILE	0	0.050	0.027	41.171	-0.018	-0.018	0.000	0.000	0.000	0.000
148	C	341	GLY	0	-0.010	0.006	45.096	-0.004	-0.004	0.000	0.000	0.000	0.000
149	C	342	ARG	1	0.907	0.952	41.577	-7.089	-7.089	0.000	0.000	0.000	0.000
150	C	343	LEU	0	0.033	0.028	45.531	-0.080	-0.080	0.000	0.000	0.000	0.000
151	C	344	GLN	0	0.011	0.003	44.870	0.234	0.234	0.000	0.000	0.000	0.000
152	C	345	VAL	0	0.035	0.030	45.057	-0.142	-0.142	0.000	0.000	0.000	0.000
153	C	346	THR	0	-0.042	-0.035	46.621	0.105	0.105	0.000	0.000	0.000	0.000
154	C	347	SER	0	0.019	0.032	48.941	-0.191	-0.191	0.000	0.000	0.000	0.000
155	C	361	THR	0	-0.011	-0.013	68.233	-0.008	-0.008	0.000	0.000	0.000	0.000
156	C	362	GLU	-1	-0.851	-0.898	64.061	4.937	4.937	0.000	0.000	0.000	0.000
157	C	363	PHE	0	-0.010	-0.002	66.515	-0.006	-0.006	0.000	0.000	0.000	0.000
158	C	364	ILE	0	0.031	0.026	60.697	0.003	0.003	0.000	0.000	0.000	0.000
159	C	365	SER	0	-0.007	-0.014	64.368	-0.043	-0.043	0.000	0.000	0.000	0.000
160	C	366	ARG	1	0.945	0.988	58.129	-5.228	-5.228	0.000	0.000	0.000	0.000
161	C	367	HIS	0	0.021	-0.003	63.192	-0.073	-0.073	0.000	0.000	0.000	0.000
162	C	368	ASN	0	0.058	0.037	63.017	0.082	0.082	0.000	0.000	0.000	0.000
163	C	369	ILE	0	0.044	0.000	61.410	-0.029	-0.029	0.000	0.000	0.000	0.000
164	C	370	GLU	-1	-0.893	-0.946	64.331	4.740	4.740	0.000	0.000	0.000	0.000
165	C	371	GLY	0	0.006	-0.004	67.303	-0.077	-0.077	0.000	0.000	0.000	0.000
166	C	372	ILE	0	-0.063	-0.019	68.756	-0.051	-0.051	0.000	0.000	0.000	0.000
167	C	373	PHE	0	0.002	0.018	67.596	0.092	0.092	0.000	0.000	0.000	0.000
168	C	374	THR	0	-0.017	-0.013	63.508	-0.041	-0.041	0.000	0.000	0.000	0.000
169	C	375	PHE	0	-0.017	-0.029	62.435	0.032	0.032	0.000	0.000	0.000	0.000
170	C	376	VAL	0	0.012	0.013	65.552	0.006	0.006	0.000	0.000	0.000	0.000
171	C	377	ASP	-1	-0.830	-0.902	64.950	4.866	4.866	0.000	0.000	0.000	0.000
172	C	378	HIS	0	0.068	0.029	66.740	-0.072	-0.072	0.000	0.000	0.000	0.000
173	C	379	ARG	1	0.922	0.960	62.887	-4.993	-4.993	0.000	0.000	0.000	0.000
174	C	380	CYS	0	-0.073	-0.008	70.031	-0.029	-0.029	0.000	0.000	0.000	0.000
175	C	381	VAL	0	0.008	-0.009	71.654	-0.065	-0.065	0.000	0.000	0.000	0.000
176	C	382	ALA	0	-0.071	-0.032	72.626	-0.059	-0.059	0.000	0.000	0.000	0.000
177	C	383	THR	0	-0.056	-0.017	71.337	-0.024	-0.024	0.000	0.000	0.000	0.000
178	C	384	VAL	0	-0.001	-0.002	73.832	-0.039	-0.039	0.000	0.000	0.000	0.000
179	C	385	GLY	0	0.038	0.029	76.383	-0.063	-0.063	0.000	0.000	0.000	0.000
180	C	386	TYR	0	-0.043	-0.029	75.609	-0.075	-0.075	0.000	0.000	0.000	0.000
181	C	387	GLN	0	0.049	0.034	75.031	0.113	0.113	0.000	0.000	0.000	0.000
182	C	388	PRO	0	0.046	0.023	70.469	-0.014	-0.014	0.000	0.000	0.000	0.000
183	C	389	GLN	0	0.055	-0.025	72.331	-0.008	-0.008	0.000	0.000	0.000	0.000
184	C	390	GLU	-1	-0.905	-0.954	73.959	4.000	4.000	0.000	0.000	0.000	0.000
185	C	391	LEU	0	-0.033	-0.013	72.038	-0.025	-0.025	0.000	0.000	0.000	0.000
186	C	392	LEU	0	-0.016	-0.007	68.163	0.028	0.028	0.000	0.000	0.000	0.000
187	C	393	GLY	0	-0.007	-0.004	70.787	-0.060	-0.060	0.000	0.000	0.000	0.000
188	C	394	LYS	1	0.926	0.963	72.402	-4.100	-4.100	0.000	0.000	0.000	0.000
189	C	395	ASN	0	0.054	0.036	71.964	0.070	0.070	0.000	0.000	0.000	0.000
190	C	396	ILE	0	0.046	0.017	69.551	-0.067	-0.067	0.000	0.000	0.000	0.000
191	C	397	VAL	0	0.025	0.003	72.359	-0.040	-0.040	0.000	0.000	0.000	0.000
192	C	398	GLU	-1	-0.960	-0.977	74.676	4.047	4.047	0.000	0.000	0.000	0.000
193	C	399	PHE	0	-0.123	-0.053	75.408	-0.071	-0.071	0.000	0.000	0.000	0.000
194	C	400	CYS	0	-0.020	0.013	75.303	0.008	0.008	0.000	0.000	0.000	0.000
195	C	401	HIS	0	0.022	0.018	77.322	-0.029	-0.029	0.000	0.000	0.000	0.000
196	C	402	PRO	0	0.034	0.005	79.270	0.044	0.044	0.000	0.000	0.000	0.000
197	C	403	GLU	-1	-0.873	-0.929	80.336	3.920	3.920	0.000	0.000	0.000	0.000
198	C	404	ASP	-1	-0.761	-0.850	76.037	4.155	4.155	0.000	0.000	0.000	0.000
199	C	405	GLN	0	-0.043	-0.040	75.342	0.063	0.063	0.000	0.000	0.000	0.000
200	C	406	GLN	0	-0.025	-0.006	73.475	0.003	0.003	0.000	0.000	0.000	0.000
201	C	407	LEU	0	0.043	0.014	71.827	0.062	0.062	0.000	0.000	0.000	0.000
202	C	408	LEU	0	-0.011	0.005	69.803	0.084	0.084	0.000	0.000	0.000	0.000
203	C	409	ARG	1	0.984	0.971	69.791	-4.258	-4.258	0.000	0.000	0.000	0.000
204	C	410	ASP	-1	-0.885	-0.934	69.168	4.569	4.569	0.000	0.000	0.000	0.000
205	C	411	SER	0	-0.010	-0.015	66.511	0.118	0.118	0.000	0.000	0.000	0.000
206	C	412	PHE	0	0.031	0.012	65.025	0.088	0.088	0.000	0.000	0.000	0.000
207	C	413	GLN	0	-0.026	-0.010	64.373	0.016	0.016	0.000	0.000	0.000	0.000
208	C	414	GLN	0	-0.028	-0.015	62.988	0.140	0.140	0.000	0.000	0.000	0.000
209	C	415	VAL	0	0.037	0.048	59.767	0.094	0.094	0.000	0.000	0.000	0.000
210	C	416	VAL	0	0.028	0.005	58.996	0.105	0.105	0.000	0.000	0.000	0.000
211	C	417	LYS	1	0.859	0.935	58.381	-4.913	-4.913	0.000	0.000	0.000	0.000
212	C	418	LEU	0	-0.077	-0.032	56.994	0.077	0.077	0.000	0.000	0.000	0.000
213	C	419	LYS	1	0.955	0.989	52.658	-5.877	-5.877	0.000	0.000	0.000	0.000
214	C	420	GLY	0	-0.069	-0.012	52.886	0.111	0.111	0.000	0.000	0.000	0.000
215	C	421	GLN	0	-0.051	-0.043	52.903	-0.059	-0.059	0.000	0.000	0.000	0.000
216	C	422	VAL	0	-0.022	-0.002	55.456	-0.089	-0.089	0.000	0.000	0.000	0.000
217	C	423	LEU	0	-0.003	0.013	58.173	-0.013	-0.013	0.000	0.000	0.000	0.000
218	C	424	SER	0	-0.013	-0.028	61.628	-0.025	-0.025	0.000	0.000	0.000	0.000
219	C	425	VAL	0	-0.021	0.004	64.747	-0.021	-0.021	0.000	0.000	0.000	0.000
220	C	426	MET	0	-0.025	-0.030	68.478	-0.007	-0.007	0.000	0.000	0.000	0.000
221	C	427	PHE	0	0.004	-0.010	70.851	-0.037	-0.037	0.000	0.000	0.000	0.000
222	C	428	ARG	1	0.787	0.858	74.751	-4.009	-4.009	0.000	0.000	0.000	0.000
223	C	429	PHE	0	0.033	0.010	72.931	-0.020	-0.020	0.000	0.000	0.000	0.000
224	C	430	ARG	1	0.833	0.935	76.793	-4.014	-4.014	0.000	0.000	0.000	0.000
225	C	431	SER	0	0.068	0.015	78.626	0.034	0.034	0.000	0.000	0.000	0.000
226	C	432	LYS	1	0.928	0.981	79.655	-3.947	-3.947	0.000	0.000	0.000	0.000
227	C	433	THR	0	-0.026	-0.023	81.239	-0.037	-0.037	0.000	0.000	0.000	0.000
228	C	434	ARG	1	0.896	0.939	83.274	-3.794	-3.794	0.000	0.000	0.000	0.000
229	C	435	GLU	-1	-0.925	-0.946	81.722	3.894	3.894	0.000	0.000	0.000	0.000
230	C	436	TRP	0	-0.018	-0.015	79.440	0.048	0.048	0.000	0.000	0.000	0.000
231	C	437	LEU	0	0.017	0.005	76.790	-0.003	-0.003	0.000	0.000	0.000	0.000
232	C	438	TRP	0	0.006	0.020	75.032	0.051	0.051	0.000	0.000	0.000	0.000
233	C	439	MET	0	0.000	0.015	70.683	0.047	0.047	0.000	0.000	0.000	0.000
234	C	440	ARG	1	0.982	0.984	65.148	-4.872	-4.872	0.000	0.000	0.000	0.000
235	C	441	THR	0	-0.038	-0.007	66.341	0.021	0.021	0.000	0.000	0.000	0.000
236	C	442	SER	0	-0.043	-0.008	61.366	0.009	0.009	0.000	0.000	0.000	0.000
237	C	443	SER	0	-0.004	-0.015	61.042	0.033	0.033	0.000	0.000	0.000	0.000
238	C	444	PHE	0	0.061	0.013	54.694	0.025	0.025	0.000	0.000	0.000	0.000
239	C	445	THR	0	0.034	0.013	55.731	-0.070	-0.070	0.000	0.000	0.000	0.000
240	C	446	PHE	0	-0.026	-0.014	51.271	0.107	0.107	0.000	0.000	0.000	0.000
241	C	447	GLN	0	0.075	0.041	50.956	-0.191	-0.191	0.000	0.000	0.000	0.000
242	C	448	ASN	0	0.000	0.031	49.151	0.236	0.236	0.000	0.000	0.000	0.000
243	C	449	PRO	0	-0.014	-0.015	45.422	0.044	0.044	0.000	0.000	0.000	0.000
244	C	450	TYR	0	-0.046	-0.016	43.464	0.179	0.179	0.000	0.000	0.000	0.000
245	C	451	SER	0	-0.002	-0.015	46.400	0.052	0.052	0.000	0.000	0.000	0.000
246	C	452	ASP	-1	-0.872	-0.939	48.391	6.337	6.337	0.000	0.000	0.000	0.000
247	C	453	GLU	-1	-0.960	-0.971	50.185	5.633	5.633	0.000	0.000	0.000	0.000
248	C	454	ILE	0	-0.081	-0.060	53.597	0.063	0.063	0.000	0.000	0.000	0.000
249	C	455	GLU	-1	-0.886	-0.950	53.848	5.665	5.665	0.000	0.000	0.000	0.000
250	C	456	TYR	0	-0.044	-0.038	55.788	-0.123	-0.123	0.000	0.000	0.000	0.000
251	C	457	ILE	0	0.007	0.014	58.503	0.099	0.099	0.000	0.000	0.000	0.000
252	C	458	ILE	0	-0.047	-0.013	56.357	-0.073	-0.073	0.000	0.000	0.000	0.000
253	C	459	CYS	0	-0.040	-0.014	60.633	0.046	0.046	0.000	0.000	0.000	0.000
254	C	460	THR	0	0.034	0.031	61.526	0.009	0.009	0.000	0.000	0.000	0.000
255	C	461	ASN	0	-0.074	-0.064	64.059	-0.006	-0.006	0.000	0.000	0.000	0.000
256	C	462	THR	0	-0.012	-0.050	65.999	-0.023	-0.023	0.000	0.000	0.000	0.000
257	C	463	ASN	0	0.015	0.003	68.632	-0.035	-0.035	0.000	0.000	0.000	0.000
258	C	464	VAL	0	-0.021	-0.008	70.915	0.034	0.034	0.000	0.000	0.000	0.000

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