FMO DATABASE

FMODB ID: MV32Z

Calculation Name: 3H04-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H04

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-06-21

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	272
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4004177.020371
FMO2-HF: Nuclear repulsion	3895617.492749
FMO2-HF: Total energy	-108559.527622
FMO2-MP2: Total energy	-108878.241979

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:3:GLU)

Summations of interaction energy for fragment #1(A:3: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.
-3.558	4.711	3.407	-4.623	-7.054	0.011

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.951 / q_NPA : -0.987

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	5	LYS	1	0.951	0.973	3.836	-48.146	-46.112	-0.020	-0.888	-1.126	0.002
4	A	6	TYR	0	0.015	0.019	5.898	-5.310	-5.310	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.921	0.947	9.514	-18.315	-18.315	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.045	0.041	12.496	-1.028	-1.028	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.073	-0.028	15.629	0.373	0.373	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.052	0.004	18.576	-0.437	-0.437	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.968	0.963	20.783	-11.932	-11.932	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.800	-0.838	23.059	13.464	13.464	0.000	0.000	0.000	0.000
11	A	13	ALA	0	-0.038	-0.011	22.223	-0.055	-0.055	0.000	0.000	0.000	0.000
12	A	14	PHE	0	0.025	0.017	16.231	0.206	0.206	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.036	-0.023	14.646	0.247	0.247	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.004	0.012	13.777	0.559	0.559	0.000	0.000	0.000	0.000
15	A	17	PRO	0	-0.047	-0.024	8.349	0.156	0.156	0.000	0.000	0.000	0.000
16	A	18	TYR	0	0.010	0.001	8.185	-0.410	-0.410	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.002	-0.007	2.761	-8.383	-5.637	0.569	-1.493	-1.823	0.016
18	A	20	ILE	0	0.020	0.025	4.450	-3.375	-3.088	-0.001	-0.026	-0.261	0.000
19	A	21	ILE	0	-0.021	-0.013	2.408	2.025	4.315	2.857	-1.934	-3.214	-0.008
20	A	22	LYS	1	0.795	0.875	3.891	-28.908	-28.751	0.003	-0.037	-0.122	0.000
21	A	23	ALA	0	0.020	0.008	6.799	0.862	0.862	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.766	0.869	8.357	-28.872	-28.872	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.099	-0.044	10.691	-1.338	-1.338	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.009	0.026	11.212	-0.239	-0.239	0.000	0.000	0.000	0.000
25	A	27	PRO	0	-0.013	-0.031	14.972	-0.741	-0.741	0.000	0.000	0.000	0.000
26	A	28	THR	0	-0.064	-0.043	11.664	-0.483	-0.483	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.929	0.970	14.536	-16.007	-16.007	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.046	-0.001	15.120	-0.882	-0.882	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.028	-0.005	12.240	1.485	1.485	0.000	0.000	0.000	0.000
30	A	32	ILE	0	0.002	0.003	11.684	-1.159	-1.159	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.008	-0.013	10.904	2.573	2.573	0.000	0.000	0.000	0.000
32	A	34	TYR	0	-0.050	-0.061	9.411	-1.765	-1.765	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.013	-0.002	11.370	1.499	1.499	0.000	0.000	0.000	0.000
34	A	36	HIS	1	0.885	0.944	11.466	-24.672	-24.672	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.072	0.034	13.449	-1.209	-1.209	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.033	0.020	16.171	0.927	0.927	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.042	0.013	18.508	-0.440	-0.440	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.020	0.011	19.985	-0.673	-0.673	0.000	0.000	0.000	0.000
39	A	41	MET	0	-0.020	0.008	20.817	-0.224	-0.224	0.000	0.000	0.000	0.000
40	A	42	PHE	0	-0.018	-0.004	17.491	-0.098	-0.098	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.052	0.029	14.711	0.183	0.183	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.858	0.905	7.892	-37.059	-37.059	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.047	0.022	7.745	-0.298	-0.298	0.000	0.000	0.000	0.000
44	A	46	ASN	0	0.044	0.018	3.916	-11.685	-11.037	0.000	-0.244	-0.404	0.001
45	A	47	ASP	-1	-0.812	-0.876	6.216	28.646	28.646	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.024	0.040	7.846	-2.927	-2.927	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.008	-0.004	7.812	3.442	3.442	0.000	0.000	0.000	0.000
48	A	50	PRO	0	0.055	0.013	7.286	-0.168	-0.168	0.000	0.000	0.000	0.000
49	A	51	GLN	0	0.032	0.013	8.633	-0.294	-0.294	0.000	0.000	0.000	0.000
50	A	52	TYR	0	-0.015	-0.038	11.177	-1.348	-1.348	0.000	0.000	0.000	0.000
51	A	53	ILE	0	0.043	0.024	5.099	-1.021	-0.914	-0.001	-0.001	-0.104	0.000
52	A	54	ASP	-1	-0.902	-0.924	8.877	27.870	27.870	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.028	-0.014	10.549	-1.223	-1.223	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.011	0.014	10.861	-0.847	-0.847	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.010	-0.033	7.167	-0.513	-0.513	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.868	-0.901	10.561	17.510	17.510	0.000	0.000	0.000	0.000
57	A	59	HIS	0	0.048	0.007	13.103	-0.614	-0.614	0.000	0.000	0.000	0.000
58	A	60	TYR	0	0.029	0.028	12.792	-0.774	-0.774	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.741	-0.810	8.865	26.304	26.304	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.005	0.011	6.794	-1.795	-1.795	0.000	0.000	0.000	0.000
61	A	63	ILE	0	0.004	-0.007	6.364	4.411	4.411	0.000	0.000	0.000	0.000
62	A	64	GLN	0	-0.058	-0.019	5.327	1.842	1.842	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.002	0.006	7.747	2.077	2.077	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.028	-0.038	9.778	1.146	1.146	0.000	0.000	0.000	0.000
65	A	67	TYR	0	-0.035	-0.019	12.149	-1.282	-1.282	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.724	0.799	15.825	-14.654	-14.654	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.048	-0.011	16.168	-0.323	-0.323	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.022	0.025	19.648	-0.626	-0.626	0.000	0.000	0.000	0.000
69	A	71	PRO	0	-0.028	-0.037	22.471	0.491	0.491	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.716	-0.836	22.649	13.951	13.951	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.021	-0.007	21.829	-0.269	-0.269	0.000	0.000	0.000	0.000
72	A	74	SER	0	0.037	0.018	24.726	0.126	0.126	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.047	0.005	24.041	0.543	0.543	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.807	-0.866	24.942	11.190	11.190	0.000	0.000	0.000	0.000
75	A	77	CYS	0	0.010	0.005	22.078	0.191	0.191	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.014	0.014	19.774	0.590	0.590	0.000	0.000	0.000	0.000
77	A	79	ILE	0	0.009	0.000	20.448	0.725	0.725	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.965	-0.976	22.025	12.318	12.318	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.757	-0.870	17.629	16.804	16.804	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.009	-0.003	17.080	1.074	1.074	0.000	0.000	0.000	0.000
81	A	83	TYR	0	-0.039	-0.056	17.614	0.808	0.808	0.000	0.000	0.000	0.000
82	A	84	ALA	0	-0.007	0.016	19.220	0.004	0.004	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.047	-0.042	13.790	0.799	0.799	0.000	0.000	0.000	0.000
84	A	86	PHE	0	0.020	-0.002	15.098	0.920	0.920	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.760	-0.836	16.544	14.378	14.378	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.066	-0.031	15.459	-0.314	-0.314	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.015	-0.013	11.580	0.523	0.523	0.000	0.000	0.000	0.000
88	A	90	GLN	0	0.039	0.008	14.258	-0.141	-0.141	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.065	-0.026	17.232	-0.424	-0.424	0.000	0.000	0.000	0.000
90	A	92	GLN	0	-0.022	-0.008	10.437	-0.202	-0.202	0.000	0.000	0.000	0.000
91	A	93	TYR	0	-0.086	-0.079	9.782	1.186	1.186	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.001	0.001	16.182	-0.453	-0.453	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.051	-0.025	19.757	-0.486	-0.486	0.000	0.000	0.000	0.000
94	A	96	CYS	0	-0.062	-0.019	16.517	0.053	0.053	0.000	0.000	0.000	0.000
95	A	97	PRO	0	0.034	0.035	18.700	0.109	0.109	0.000	0.000	0.000	0.000
96	A	98	ILE	0	-0.010	-0.005	15.957	1.223	1.223	0.000	0.000	0.000	0.000
97	A	99	PHE	0	0.014	0.021	16.274	-0.774	-0.774	0.000	0.000	0.000	0.000
98	A	100	THR	0	0.007	0.019	15.563	1.248	1.248	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.011	-0.004	12.746	-0.317	-0.317	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.051	0.031	14.606	1.458	1.458	0.000	0.000	0.000	0.000
101	A	103	ARG	1	0.802	0.885	12.527	-23.426	-23.426	0.000	0.000	0.000	0.000
102	A	104	SER	0	0.018	-0.001	17.480	0.436	0.436	0.000	0.000	0.000	0.000
103	A	105	SER	0	0.018	-0.004	19.312	-0.146	-0.146	0.000	0.000	0.000	0.000
104	A	106	GLY	0	-0.004	0.002	17.037	-0.210	-0.210	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.007	0.009	18.039	0.225	0.225	0.000	0.000	0.000	0.000
106	A	108	TYR	0	-0.051	-0.033	20.170	-0.266	-0.266	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.014	-0.013	18.476	-0.304	-0.304	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.014	-0.022	17.625	0.221	0.221	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.011	-0.002	19.585	-0.357	-0.357	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.016	-0.004	23.172	-0.439	-0.439	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.017	-0.009	17.821	-0.243	-0.243	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.046	-0.033	22.056	-0.306	-0.306	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.756	0.875	23.702	-11.407	-11.407	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.788	-0.821	25.196	11.196	11.196	0.000	0.000	0.000	0.000
115	A	117	ARG	1	0.717	0.823	21.769	-13.083	-13.083	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.894	-0.932	24.428	11.102	11.102	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.081	-0.048	19.919	0.525	0.525	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.806	-0.914	21.164	13.030	13.030	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.019	-0.014	21.463	-0.452	-0.452	0.000	0.000	0.000	0.000
120	A	122	VAL	0	-0.024	-0.005	20.033	0.712	0.712	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.057	-0.024	16.648	-0.497	-0.497	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.824	-0.934	18.929	14.501	14.501	0.000	0.000	0.000	0.000
123	A	125	PHE	0	-0.016	-0.018	17.633	-0.426	-0.426	0.000	0.000	0.000	0.000
124	A	126	TYR	0	-0.022	-0.047	17.803	0.791	0.791	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.033	0.023	22.992	0.168	0.168	0.000	0.000	0.000	0.000
126	A	128	TYR	0	-0.017	-0.020	23.563	-0.258	-0.258	0.000	0.000	0.000	0.000
127	A	129	SER	0	0.094	0.040	25.668	0.375	0.375	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.729	0.847	28.031	-9.934	-9.934	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.043	0.017	28.053	0.221	0.221	0.000	0.000	0.000	0.000
130	A	132	ASN	0	-0.029	-0.005	30.625	-0.227	-0.227	0.000	0.000	0.000	0.000
131	A	133	THR	0	0.034	0.005	32.256	-0.254	-0.254	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.815	-0.892	34.842	8.409	8.409	0.000	0.000	0.000	0.000
133	A	135	PRO	0	0.002	0.000	32.553	0.011	0.011	0.000	0.000	0.000	0.000
134	A	136	PHE	0	-0.038	-0.010	27.765	0.222	0.222	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.833	0.914	32.138	-8.321	-8.321	0.000	0.000	0.000	0.000
136	A	138	THR	0	-0.054	-0.030	35.337	-0.152	-0.152	0.000	0.000	0.000	0.000
137	A	139	THR	0	-0.028	-0.020	34.596	0.267	0.267	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.007	-0.006	30.280	-0.276	-0.276	0.000	0.000	0.000	0.000
139	A	141	SER	0	0.028	-0.024	33.552	0.048	0.048	0.000	0.000	0.000	0.000
140	A	142	TYR	0	-0.044	-0.001	26.462	-0.247	-0.247	0.000	0.000	0.000	0.000
141	A	143	TYR	0	-0.052	-0.064	25.126	0.072	0.072	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.059	0.042	31.083	0.016	0.016	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.929	0.962	34.589	-8.601	-8.601	0.000	0.000	0.000	0.000
144	A	146	ILE	0	0.050	0.025	28.989	-0.115	-0.115	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.003	0.016	31.982	0.001	0.001	0.000	0.000	0.000	0.000
146	A	148	GLN	0	-0.031	-0.026	32.875	-0.062	-0.062	0.000	0.000	0.000	0.000
147	A	149	SER	0	-0.077	-0.027	33.894	-0.291	-0.291	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.034	-0.007	29.814	0.067	0.067	0.000	0.000	0.000	0.000
149	A	151	ASN	0	0.017	0.006	33.925	-0.108	-0.108	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.752	-0.882	33.429	9.289	9.289	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.009	0.012	33.167	0.127	0.127	0.000	0.000	0.000	0.000
152	A	154	MET	0	-0.035	-0.019	28.668	0.256	0.256	0.000	0.000	0.000	0.000
153	A	155	ILE	0	0.029	0.009	28.283	0.408	0.408	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.044	0.029	28.150	0.440	0.440	0.000	0.000	0.000	0.000
155	A	157	GLN	0	-0.054	-0.021	28.483	0.073	0.073	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.053	-0.018	24.449	0.373	0.373	0.000	0.000	0.000	0.000
157	A	159	THR	0	-0.055	-0.019	23.421	0.727	0.727	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.065	-0.044	21.489	-0.103	-0.103	0.000	0.000	0.000	0.000
159	A	161	PRO	0	-0.019	-0.008	23.600	-0.310	-0.310	0.000	0.000	0.000	0.000
160	A	162	THR	0	0.003	-0.002	21.538	-0.455	-0.455	0.000	0.000	0.000	0.000
161	A	163	PRO	0	0.027	0.019	20.523	0.481	0.481	0.000	0.000	0.000	0.000
162	A	164	VAL	0	-0.014	0.006	16.617	0.425	0.425	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.014	-0.005	11.955	-0.299	-0.299	0.000	0.000	0.000	0.000
164	A	166	GLN	0	-0.052	-0.025	9.924	3.521	3.521	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.820	-0.902	13.742	18.526	18.526	0.000	0.000	0.000	0.000
166	A	168	GLN	0	0.004	-0.002	15.164	1.777	1.777	0.000	0.000	0.000	0.000
167	A	169	ILE	0	-0.051	-0.028	17.681	-0.501	-0.501	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.038	0.019	18.237	0.292	0.292	0.000	0.000	0.000	0.000
169	A	171	GLN	0	0.020	-0.006	19.304	0.712	0.712	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.783	0.858	18.817	-16.267	-16.267	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.021	0.011	20.095	-0.584	-0.584	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.020	-0.019	21.837	-0.521	-0.521	0.000	0.000	0.000	0.000
173	A	175	ILE	0	0.022	0.010	23.298	-0.614	-0.614	0.000	0.000	0.000	0.000
174	A	176	TYR	0	-0.006	-0.007	23.336	-0.493	-0.493	0.000	0.000	0.000	0.000
175	A	177	VAL	0	-0.020	-0.006	25.198	-0.434	-0.434	0.000	0.000	0.000	0.000
176	A	178	TYR	0	-0.023	-0.039	27.436	-0.567	-0.567	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.044	0.032	27.976	-0.405	-0.405	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.795	0.889	26.965	-11.878	-11.878	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.004	0.004	30.281	-0.358	-0.358	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.099	-0.072	32.697	-0.382	-0.382	0.000	0.000	0.000	0.000
181	A	183	GLY	0	0.020	0.016	33.725	-0.279	-0.279	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.851	0.941	32.971	-9.182	-9.182	0.000	0.000	0.000	0.000
183	A	185	TRP	0	0.002	-0.020	24.955	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	186	ILE	0	0.048	0.025	29.697	0.236	0.236	0.000	0.000	0.000	0.000
185	A	187	ASN	0	-0.033	-0.018	31.917	0.061	0.061	0.000	0.000	0.000	0.000
186	A	188	MET	0	-0.051	-0.032	27.509	-0.055	-0.055	0.000	0.000	0.000	0.000
187	A	189	ILE	0	0.027	0.020	26.818	0.357	0.357	0.000	0.000	0.000	0.000
188	A	190	ASN	0	-0.053	-0.015	28.443	-0.115	-0.115	0.000	0.000	0.000	0.000
189	A	191	ILE	0	0.015	0.016	29.459	0.122	0.122	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.041	-0.014	32.155	-0.231	-0.231	0.000	0.000	0.000	0.000
191	A	193	ASP	-1	-0.794	-0.891	34.852	8.309	8.309	0.000	0.000	0.000	0.000
192	A	194	TYR	0	0.026	0.005	32.887	0.142	0.142	0.000	0.000	0.000	0.000
193	A	195	THR	0	-0.107	-0.080	33.862	0.145	0.145	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.806	-0.904	34.372	9.165	9.165	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.058	-0.018	33.707	0.302	0.302	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.922	0.956	28.283	-10.839	-10.839	0.000	0.000	0.000	0.000
197	A	199	TYR	0	-0.041	-0.053	28.442	0.383	0.383	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.028	-0.033	29.717	0.364	0.364	0.000	0.000	0.000	0.000
199	A	201	ILE	0	0.020	0.021	26.540	-0.300	-0.300	0.000	0.000	0.000	0.000
200	A	202	ALA	0	0.020	0.015	31.213	-0.170	-0.170	0.000	0.000	0.000	0.000
201	A	203	PRO	0	0.034	-0.001	33.966	0.159	0.159	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.873	-0.940	35.539	8.190	8.190	0.000	0.000	0.000	0.000
203	A	205	GLU	-1	-0.882	-0.924	31.502	9.797	9.797	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.045	-0.036	29.801	0.265	0.265	0.000	0.000	0.000	0.000
205	A	207	LYS	1	0.859	0.914	31.501	-8.053	-8.053	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.041	-0.014	31.709	-0.205	-0.205	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.033	0.005	26.408	0.229	0.229	0.000	0.000	0.000	0.000
208	A	210	PRO	0	-0.001	0.012	24.388	-0.286	-0.286	0.000	0.000	0.000	0.000
209	A	211	PRO	0	-0.029	-0.019	25.421	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	212	VAL	0	0.008	0.004	24.017	0.644	0.644	0.000	0.000	0.000	0.000
211	A	213	PHE	0	-0.025	-0.015	21.765	-0.416	-0.416	0.000	0.000	0.000	0.000
212	A	214	ILE	0	0.047	0.010	22.943	0.460	0.460	0.000	0.000	0.000	0.000
213	A	215	ALA	0	-0.003	0.007	21.932	-0.317	-0.317	0.000	0.000	0.000	0.000
214	A	216	HIS	0	-0.004	-0.005	23.535	0.511	0.511	0.000	0.000	0.000	0.000
215	A	217	CYS	0	-0.040	0.009	25.458	-0.243	-0.243	0.000	0.000	0.000	0.000
216	A	218	ASN	0	0.005	-0.031	27.655	0.071	0.071	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.031	0.024	30.661	-0.254	-0.254	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.824	-0.887	25.727	12.549	12.549	0.000	0.000	0.000	0.000
219	A	221	TYR	0	0.012	0.002	24.167	-0.323	-0.323	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.821	-0.872	24.995	12.675	12.675	0.000	0.000	0.000	0.000
221	A	223	VAL	0	-0.015	-0.006	24.625	-0.212	-0.212	0.000	0.000	0.000	0.000
222	A	224	PRO	0	0.070	0.043	27.683	0.069	0.069	0.000	0.000	0.000	0.000
223	A	225	VAL	0	0.018	0.019	29.658	0.181	0.181	0.000	0.000	0.000	0.000
224	A	226	GLU	-1	-0.859	-0.948	30.698	9.405	9.405	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.805	-0.879	28.955	10.049	10.049	0.000	0.000	0.000	0.000
226	A	228	SER	0	0.046	-0.002	27.286	0.180	0.180	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.878	-0.912	29.537	9.181	9.181	0.000	0.000	0.000	0.000
228	A	230	HIS	0	-0.005	-0.008	32.049	-0.415	-0.415	0.000	0.000	0.000	0.000
229	A	231	ILE	0	0.024	0.016	26.946	-0.199	-0.199	0.000	0.000	0.000	0.000
230	A	232	MET	0	-0.015	0.008	30.753	-0.022	-0.022	0.000	0.000	0.000	0.000
231	A	233	ASN	0	-0.086	-0.032	32.680	-0.304	-0.304	0.000	0.000	0.000	0.000
232	A	234	HIS	0	-0.048	-0.025	33.926	-0.345	-0.345	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.004	0.009	29.072	-0.071	-0.071	0.000	0.000	0.000	0.000
234	A	236	PRO	0	-0.027	0.000	31.003	-0.178	-0.178	0.000	0.000	0.000	0.000
235	A	237	HIS	0	-0.003	-0.006	29.307	-0.142	-0.142	0.000	0.000	0.000	0.000
236	A	238	SER	0	0.023	-0.003	28.262	0.316	0.316	0.000	0.000	0.000	0.000
237	A	239	THR	0	-0.040	-0.011	26.275	-0.235	-0.235	0.000	0.000	0.000	0.000
238	A	240	PHE	0	0.013	-0.003	26.893	0.268	0.268	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.827	-0.887	24.772	11.465	11.465	0.000	0.000	0.000	0.000
240	A	242	ARG	1	0.838	0.898	26.877	-9.289	-9.289	0.000	0.000	0.000	0.000
241	A	243	VAL	0	0.018	-0.002	24.861	-0.321	-0.321	0.000	0.000	0.000	0.000
242	A	244	ASN	0	-0.012	0.010	28.306	-0.237	-0.237	0.000	0.000	0.000	0.000
243	A	245	LYS	1	0.891	0.941	24.690	-12.518	-12.518	0.000	0.000	0.000	0.000
244	A	246	ASN	0	-0.019	-0.005	29.634	-0.024	-0.024	0.000	0.000	0.000	0.000
245	A	247	GLU	-1	-0.896	-0.969	24.528	12.750	12.750	0.000	0.000	0.000	0.000
246	A	248	HIS	0	-0.033	-0.020	21.799	0.375	0.375	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.729	-0.836	18.498	15.920	15.920	0.000	0.000	0.000	0.000
248	A	250	PHE	0	0.025	0.004	20.343	0.360	0.360	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.797	-0.844	15.863	18.985	18.985	0.000	0.000	0.000	0.000
250	A	252	ARG	1	0.810	0.899	16.297	-13.943	-13.943	0.000	0.000	0.000	0.000
251	A	253	ARG	1	0.901	0.932	15.842	-14.130	-14.130	0.000	0.000	0.000	0.000
252	A	254	PRO	0	0.044	0.045	14.666	-0.691	-0.691	0.000	0.000	0.000	0.000
253	A	255	ASN	0	-0.045	-0.030	17.018	-0.713	-0.713	0.000	0.000	0.000	0.000
254	A	256	ASP	-1	-0.832	-0.933	20.429	13.711	13.711	0.000	0.000	0.000	0.000
255	A	257	GLU	-1	-0.879	-0.935	22.714	11.839	11.839	0.000	0.000	0.000	0.000
256	A	258	ALA	0	-0.005	0.000	18.479	0.060	0.060	0.000	0.000	0.000	0.000
257	A	259	ILE	0	-0.030	-0.014	16.350	0.671	0.671	0.000	0.000	0.000	0.000
258	A	260	THR	0	-0.031	-0.026	19.208	0.041	0.041	0.000	0.000	0.000	0.000
259	A	261	ILE	0	0.002	0.007	20.580	-0.136	-0.136	0.000	0.000	0.000	0.000
260	A	262	TYR	0	0.000	-0.027	14.423	0.542	0.542	0.000	0.000	0.000	0.000
261	A	263	ARG	1	0.813	0.891	16.896	-16.328	-16.328	0.000	0.000	0.000	0.000
262	A	264	LYS	1	0.860	0.921	19.802	-11.973	-11.973	0.000	0.000	0.000	0.000
263	A	265	VAL	0	-0.017	0.008	17.138	-0.249	-0.249	0.000	0.000	0.000	0.000
264	A	266	VAL	0	0.005	-0.005	16.261	-0.121	-0.121	0.000	0.000	0.000	0.000
265	A	267	ASP	-1	-0.931	-0.953	18.955	12.981	12.981	0.000	0.000	0.000	0.000
266	A	268	PHE	0	-0.025	-0.018	20.830	-0.429	-0.429	0.000	0.000	0.000	0.000
267	A	269	LEU	0	0.003	0.003	16.412	-0.179	-0.179	0.000	0.000	0.000	0.000
268	A	270	ASN	0	-0.012	-0.019	20.154	-0.197	-0.197	0.000	0.000	0.000	0.000
269	A	271	ALA	0	-0.061	-0.023	22.185	-0.436	-0.436	0.000	0.000	0.000	0.000
270	A	272	ILE	0	-0.044	-0.009	22.679	-0.378	-0.378	0.000	0.000	0.000	0.000
271	A	273	THR	0	-0.027	-0.020	19.566	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	274	MET	0	-0.067	-0.009	22.879	-0.359	-0.359	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)