FMO DATABASE

FMODB ID: 6G4KZ

Calculation Name: 2GPR-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2GPR

Chain ID: A

ChEMBL ID:

UniProt ID: P45618

Base Structure: X-ray

Registration Date: 2025-07-08

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	288
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1440490.476407
FMO2-HF: Nuclear repulsion	1382343.038644
FMO2-HF: Total energy	-58147.437763
FMO2-MP2: Total energy	-58318.084353

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:6:MET)

Summations of interaction energy for fragment #1(A:6:MET)

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.
3.523	3.586	0.016	1.303	-1.383	0.005

Interaction energy analysis for fragmet #1(A:6:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.118 / q_NPA : 0.043

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].
4	A	7	TRP	0	-0.061	0.098	4.247	0.294	0.908	0.003	-0.251	-0.366	0.000
5	A	8	PHE	0	0.097	-0.082	3.840	-0.831	0.891	-0.012	-0.955	-0.756	0.004
6	A	8	PHE	0	-0.078	0.107	2.871	2.559	0.286	0.025	2.509	-0.261	0.001
7	A	9	PHE	0	0.001	-0.109	6.437	0.256	0.256	0.000	0.000	0.000	0.000
8	A	9	PHE	0	-0.021	0.095	11.160	0.001	0.001	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.189	-0.072	8.481	0.313	0.313	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.100	0.078	9.359	-0.086	-0.086	0.000	0.000	0.000	0.000
11	A	11	LYS	0	0.061	-0.060	7.504	-0.615	-0.615	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.880	1.077	8.223	0.549	0.549	0.000	0.000	0.000	0.000
13	A	12	ASN	0	-0.001	-0.110	7.969	0.161	0.161	0.000	0.000	0.000	0.000
14	A	12	ASN	0	-0.050	0.064	6.452	0.314	0.314	0.000	0.000	0.000	0.000
15	A	13	LEU	0	0.045	-0.119	9.354	0.034	0.034	0.000	0.000	0.000	0.000
16	A	13	LEU	0	-0.046	0.118	12.625	0.008	0.008	0.000	0.000	0.000	0.000
17	A	14	LYS	0	0.138	-0.107	10.044	-0.061	-0.061	0.000	0.000	0.000	0.000
18	A	14	LYS	1	0.819	1.074	7.083	-0.532	-0.532	0.000	0.000	0.000	0.000
19	A	15	VAL	0	0.008	-0.057	11.103	0.069	0.069	0.000	0.000	0.000	0.000
20	A	15	VAL	0	-0.060	0.084	14.641	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	16	LEU	0	0.030	-0.128	14.638	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	16	LEU	0	-0.040	0.080	12.297	0.014	0.014	0.000	0.000	0.000	0.000
23	A	17	ALA	0	0.203	-0.130	15.956	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	17	ALA	0	-0.117	0.162	19.523	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	18	PRO	0	-0.008	-0.093	19.463	0.030	0.030	0.000	0.000	0.000	0.000
26	A	19	CYS	0	0.151	-0.005	21.827	0.013	0.013	0.000	0.000	0.000	0.000
27	A	19	CYS	0	-0.144	0.134	25.758	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	20	ASP	0	0.185	-0.054	23.316	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	20	ASP	-1	-0.953	-0.848	23.793	0.153	0.153	0.000	0.000	0.000	0.000
30	A	21	GLY	0	-0.027	-0.149	25.161	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	22	THR	0	0.054	-0.020	25.133	0.008	0.008	0.000	0.000	0.000	0.000
32	A	22	THR	0	-0.106	0.034	26.753	0.001	0.001	0.000	0.000	0.000	0.000
33	A	23	ILE	0	0.110	-0.071	23.000	0.002	0.002	0.000	0.000	0.000	0.000
34	A	23	ILE	0	-0.115	0.113	21.067	0.000	0.000	0.000	0.000	0.000	0.000
35	A	24	ILE	0	-0.040	-0.111	24.463	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	24	ILE	0	-0.078	0.081	27.929	0.002	0.002	0.000	0.000	0.000	0.000
37	A	25	THR	0	0.057	-0.094	26.048	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	25	THR	0	-0.062	0.022	25.948	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	26	LEU	0	0.111	-0.133	27.601	0.012	0.012	0.000	0.000	0.000	0.000
40	A	26	LEU	0	-0.061	0.140	26.885	0.000	0.000	0.000	0.000	0.000	0.000
41	A	27	ASP	0	0.090	-0.087	29.320	0.007	0.007	0.000	0.000	0.000	0.000
42	A	27	ASP	-1	-0.870	-0.788	29.782	-0.083	-0.083	0.000	0.000	0.000	0.000
43	A	28	GLU	0	-0.011	-0.148	31.046	0.002	0.002	0.000	0.000	0.000	0.000
44	A	28	GLU	-1	-0.934	-0.786	29.866	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	29	VAL	0	0.059	-0.155	32.428	0.009	0.009	0.000	0.000	0.000	0.000
46	A	29	VAL	0	-0.107	0.132	30.371	0.001	0.001	0.000	0.000	0.000	0.000
47	A	30	GLU	0	0.038	-0.139	33.434	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	30	GLU	-1	-0.892	-0.800	35.384	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	31	ASP	0	0.074	-0.164	36.107	0.004	0.004	0.000	0.000	0.000	0.000
50	A	31	ASP	-1	-0.908	-0.798	35.288	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	32	GLU	0	0.024	-0.104	35.436	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	32	GLU	-1	-0.928	-0.840	37.930	-0.032	-0.032	0.000	0.000	0.000	0.000
53	A	33	VAL	0	0.125	-0.123	35.282	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	33	VAL	0	-0.092	0.131	33.336	0.000	0.000	0.000	0.000	0.000	0.000
55	A	34	PHE	0	0.041	-0.118	31.526	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	34	PHE	0	-0.101	0.081	30.515	0.001	0.001	0.000	0.000	0.000	0.000
57	A	35	LYS	0	0.114	-0.110	31.163	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	35	LYS	1	0.777	1.089	33.789	0.040	0.040	0.000	0.000	0.000	0.000
59	A	36	GLU	0	0.028	-0.188	32.686	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	36	GLU	-1	-0.933	-0.830	35.296	-0.049	-0.049	0.000	0.000	0.000	0.000
61	A	37	ARG	0	0.009	-0.127	30.133	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	37	ARG	1	0.738	1.012	27.178	0.094	0.094	0.000	0.000	0.000	0.000
63	A	38	MET	0	0.105	-0.074	30.882	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	38	MET	0	-0.127	0.125	34.163	0.001	0.001	0.000	0.000	0.000	0.000
65	A	39	LEU	0	0.032	-0.134	30.762	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	39	LEU	0	-0.070	0.116	30.114	0.001	0.001	0.000	0.000	0.000	0.000
67	A	40	GLY	0	-0.014	-0.115	26.856	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	41	ASP	0	0.094	0.016	24.851	0.012	0.012	0.000	0.000	0.000	0.000
69	A	41	ASP	-1	-0.966	-0.833	23.778	-0.139	-0.139	0.000	0.000	0.000	0.000
70	A	42	GLY	0	-0.009	-0.131	22.194	0.003	0.003	0.000	0.000	0.000	0.000
71	A	43	PHE	0	0.079	0.021	23.207	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	43	PHE	0	-0.125	0.069	19.333	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	44	ALA	0	0.122	-0.071	24.468	0.004	0.004	0.000	0.000	0.000	0.000
74	A	44	ALA	0	-0.041	0.102	27.791	0.000	0.000	0.000	0.000	0.000	0.000
75	A	45	ILE	0	0.071	-0.103	25.262	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	45	ILE	0	-0.074	0.105	23.105	0.001	0.001	0.000	0.000	0.000	0.000
77	A	46	ASN	0	0.156	-0.075	26.634	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	46	ASN	0	-0.135	0.091	29.610	0.003	0.003	0.000	0.000	0.000	0.000
79	A	47	PRO	0	-0.014	-0.120	28.204	0.007	0.007	0.000	0.000	0.000	0.000
80	A	48	LYS	0	0.104	-0.043	28.430	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	48	LYS	1	0.764	1.059	28.067	-0.054	-0.054	0.000	0.000	0.000	0.000
82	A	49	SER	0	-0.005	-0.043	28.350	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	49	SER	0	-0.066	0.055	27.178	0.003	0.003	0.000	0.000	0.000	0.000
84	A	50	ASN	0	0.119	-0.117	29.485	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	50	ASN	0	-0.120	0.081	31.680	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	51	ASP	0	0.147	-0.057	27.568	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	51	ASP	-1	-0.979	-0.847	26.854	0.126	0.126	0.000	0.000	0.000	0.000
88	A	52	PHE	0	0.125	-0.108	25.355	0.005	0.005	0.000	0.000	0.000	0.000
89	A	52	PHE	0	-0.103	0.109	25.878	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	53	HIS	0	0.045	-0.118	21.719	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	53	HIS	0	-0.114	0.061	20.890	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	54	ALA	0	0.154	-0.130	20.193	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	54	ALA	0	-0.115	0.141	19.558	0.001	0.001	0.000	0.000	0.000	0.000
94	A	55	PRO	0	-0.010	-0.091	17.878	0.033	0.033	0.000	0.000	0.000	0.000
95	A	56	VAL	0	0.063	0.000	14.933	0.014	0.014	0.000	0.000	0.000	0.000
96	A	56	VAL	0	-0.066	0.095	14.458	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	57	SER	0	0.137	-0.069	14.852	0.001	0.001	0.000	0.000	0.000	0.000
98	A	57	SER	0	-0.088	0.111	14.630	0.004	0.004	0.000	0.000	0.000	0.000
99	A	58	GLY	0	-0.026	-0.143	16.334	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	59	LYS	0	0.165	-0.039	19.013	0.027	0.027	0.000	0.000	0.000	0.000
101	A	59	LYS	1	0.809	1.115	22.724	-0.042	-0.042	0.000	0.000	0.000	0.000
102	A	60	LEU	0	0.113	-0.075	22.765	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	60	LEU	0	-0.137	0.119	25.307	0.002	0.002	0.000	0.000	0.000	0.000
104	A	61	VAL	0	0.113	-0.122	25.240	0.004	0.004	0.000	0.000	0.000	0.000
105	A	61	VAL	0	-0.096	0.133	24.639	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	62	THR	0	-0.017	-0.119	27.068	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	62	THR	0	0.031	0.105	28.026	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	63	ALA	0	0.148	0.006	28.645	0.002	0.002	0.000	0.000	0.000	0.000
109	A	63	ALA	0	-0.098	0.095	29.644	0.002	0.002	0.000	0.000	0.000	0.000
110	A	64	PHE	0	0.049	-0.174	30.866	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	64	PHE	0	-0.058	0.114	31.653	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	65	PRO	0	0.025	-0.049	34.419	0.005	0.005	0.000	0.000	0.000	0.000
113	A	66	THR	0	0.100	-0.007	36.935	0.005	0.005	0.000	0.000	0.000	0.000
114	A	66	THR	0	-0.058	0.110	36.215	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	67	LYS	0	-0.020	-0.121	33.055	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	67	LYS	1	0.765	1.025	33.417	-0.052	-0.052	0.000	0.000	0.000	0.000
117	A	68	HIS	0	0.118	-0.095	32.564	0.008	0.008	0.000	0.000	0.000	0.000
118	A	68	HIS	0	0.022	0.147	34.172	0.004	0.004	0.000	0.000	0.000	0.000
119	A	69	ALA	0	0.104	-0.109	29.760	0.000	0.000	0.000	0.000	0.000	0.000
120	A	69	ALA	0	-0.099	0.125	30.325	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	70	PHE	0	0.010	-0.132	26.592	0.001	0.001	0.000	0.000	0.000	0.000
122	A	70	PHE	0	-0.110	0.093	25.965	0.005	0.005	0.000	0.000	0.000	0.000
123	A	71	GLY	0	0.033	-0.099	25.288	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	72	ILE	0	0.099	0.003	21.409	0.008	0.008	0.000	0.000	0.000	0.000
125	A	72	ILE	0	-0.089	0.108	19.626	0.003	0.003	0.000	0.000	0.000	0.000
126	A	73	GLN	0	0.182	-0.079	21.150	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	73	GLN	0	-0.133	0.073	21.637	0.010	0.010	0.000	0.000	0.000	0.000
128	A	74	THR	0	0.032	-0.065	16.693	0.034	0.034	0.000	0.000	0.000	0.000
129	A	74	THR	0	-0.016	0.084	15.736	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	75	LYS	0	0.144	-0.044	16.635	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	75	LYS	1	0.869	1.072	13.176	-0.105	-0.105	0.000	0.000	0.000	0.000
132	A	76	SER	0	-0.062	-0.154	16.338	0.001	0.001	0.000	0.000	0.000	0.000
133	A	76	SER	0	-0.119	0.052	15.571	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	77	GLY	0	0.023	-0.110	17.420	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	78	VAL	0	0.075	0.013	18.857	0.013	0.013	0.000	0.000	0.000	0.000
136	A	78	VAL	0	-0.106	0.063	17.137	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	79	GLU	0	0.084	-0.138	19.979	0.017	0.017	0.000	0.000	0.000	0.000
138	A	79	GLU	-1	-0.940	-0.818	23.122	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	80	ILE	0	0.093	-0.107	20.610	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	80	ILE	0	-0.152	0.131	18.890	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	81	LEU	0	0.049	-0.127	21.934	0.019	0.019	0.000	0.000	0.000	0.000
142	A	81	LEU	0	-0.070	0.104	26.380	0.000	0.000	0.000	0.000	0.000	0.000
143	A	82	LEU	0	0.141	-0.098	24.906	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	82	LEU	0	-0.111	0.092	23.877	0.003	0.003	0.000	0.000	0.000	0.000
145	A	83	HIS	0	0.131	-0.147	25.519	0.008	0.008	0.000	0.000	0.000	0.000
146	A	83	HIS	0	-0.166	0.141	29.269	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	84	ILE	0	0.137	-0.141	29.158	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	84	ILE	0	-0.112	0.145	28.664	0.001	0.001	0.000	0.000	0.000	0.000
149	A	85	GLY	0	-0.042	-0.125	30.728	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	86	LEU	0	0.082	-0.013	33.081	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	86	LEU	0	-0.071	0.138	33.431	0.000	0.000	0.000	0.000	0.000	0.000
152	A	87	ASP	0	0.059	-0.102	35.813	0.004	0.004	0.000	0.000	0.000	0.000
153	A	87	ASP	-1	-0.921	-0.826	40.013	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	88	THR	0	0.043	-0.062	36.104	0.000	0.000	0.000	0.000	0.000	0.000
155	A	88	THR	0	-0.035	0.071	34.374	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	89	VAL	0	0.091	-0.126	37.526	0.005	0.005	0.000	0.000	0.000	0.000
157	A	89	VAL	0	-0.053	0.125	37.538	0.000	0.000	0.000	0.000	0.000	0.000
158	A	90	SER	0	0.131	-0.182	38.578	0.002	0.002	0.000	0.000	0.000	0.000
159	A	90	SER	0	-0.066	0.094	40.732	0.001	0.001	0.000	0.000	0.000	0.000
160	A	91	LEU	0	-0.109	-0.094	40.470	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	91	LEU	0	-0.086	0.101	39.495	0.001	0.001	0.000	0.000	0.000	0.000
162	A	92	ASP	0	0.101	-0.122	41.327	0.003	0.003	0.000	0.000	0.000	0.000
163	A	92	ASP	-1	-1.005	-0.841	43.170	0.020	0.020	0.000	0.000	0.000	0.000
164	A	93	GLY	0	0.013	-0.078	37.993	0.003	0.003	0.000	0.000	0.000	0.000
165	A	94	ASN	0	-0.004	-0.028	38.969	0.006	0.006	0.000	0.000	0.000	0.000
166	A	94	ASN	0	-0.146	0.069	42.124	0.002	0.002	0.000	0.000	0.000	0.000
167	A	95	GLY	0	0.067	-0.102	38.676	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	96	PHE	0	0.054	0.034	34.844	0.005	0.005	0.000	0.000	0.000	0.000
169	A	96	PHE	0	-0.071	0.070	33.179	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	97	GLU	0	0.075	-0.115	34.110	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	97	GLU	-1	-1.043	-0.834	34.276	0.076	0.076	0.000	0.000	0.000	0.000
172	A	98	SER	0	0.080	-0.042	31.377	0.006	0.006	0.000	0.000	0.000	0.000
173	A	98	SER	0	-0.051	0.037	31.223	0.000	0.000	0.000	0.000	0.000	0.000
174	A	99	PHE	0	0.076	-0.096	29.446	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	99	PHE	0	-0.132	0.082	28.476	0.005	0.005	0.000	0.000	0.000	0.000
176	A	100	VAL	0	0.054	-0.119	27.844	0.012	0.012	0.000	0.000	0.000	0.000
177	A	100	VAL	0	-0.092	0.082	25.759	0.000	0.000	0.000	0.000	0.000	0.000
178	A	101	THR	0	-0.016	-0.119	29.059	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	101	THR	0	0.017	0.099	31.168	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	102	GLN	0	0.208	-0.119	28.921	0.008	0.008	0.000	0.000	0.000	0.000
181	A	102	GLN	0	-0.161	0.109	30.105	0.001	0.001	0.000	0.000	0.000	0.000
182	A	103	ASP	0	-0.075	-0.189	27.951	0.004	0.004	0.000	0.000	0.000	0.000
183	A	103	ASP	-1	-0.954	-0.818	29.241	0.042	0.042	0.000	0.000	0.000	0.000
184	A	104	GLN	0	0.104	-0.063	26.546	0.003	0.003	0.000	0.000	0.000	0.000
185	A	104	GLN	0	-0.023	0.086	25.051	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	105	GLU	0	0.052	-0.123	22.349	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	105	GLU	-1	-1.057	-0.856	19.591	0.168	0.168	0.000	0.000	0.000	0.000
188	A	106	VAL	0	-0.030	-0.189	20.968	0.011	0.011	0.000	0.000	0.000	0.000
189	A	106	VAL	0	-0.054	0.152	20.337	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	107	ASN	0	0.125	-0.061	17.145	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	107	ASN	0	-0.103	0.050	16.621	0.009	0.009	0.000	0.000	0.000	0.000
192	A	108	ALA	0	0.149	-0.121	15.142	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	108	ALA	0	-0.184	0.114	14.393	0.000	0.000	0.000	0.000	0.000	0.000
194	A	109	GLY	0	0.014	-0.111	16.294	0.055	0.055	0.000	0.000	0.000	0.000
195	A	110	ASP	0	0.128	-0.026	18.323	0.002	0.002	0.000	0.000	0.000	0.000
196	A	110	ASP	-1	-0.923	-0.797	20.460	0.264	0.264	0.000	0.000	0.000	0.000
197	A	111	LYS	0	0.064	-0.096	21.227	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	111	LYS	1	0.830	1.102	25.149	-0.151	-0.151	0.000	0.000	0.000	0.000
199	A	112	LEU	0	0.087	-0.126	24.563	0.004	0.004	0.000	0.000	0.000	0.000
200	A	112	LEU	0	-0.108	0.107	23.192	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	113	VAL	0	0.082	-0.164	26.327	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	113	VAL	0	-0.108	0.139	28.543	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	114	THR	0	-0.004	-0.092	28.991	0.005	0.005	0.000	0.000	0.000	0.000
204	A	114	THR	0	-0.067	0.082	30.510	0.001	0.001	0.000	0.000	0.000	0.000
205	A	115	VAL	0	0.121	-0.144	31.616	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	115	VAL	0	-0.046	0.143	31.389	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	116	ASP	0	0.121	-0.081	33.712	0.003	0.003	0.000	0.000	0.000	0.000
208	A	116	ASP	-1	-0.952	-0.790	38.272	0.052	0.052	0.000	0.000	0.000	0.000
209	A	117	LEU	0	0.143	-0.132	34.806	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	117	LEU	0	-0.094	0.163	31.607	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	118	LYS	0	0.133	-0.098	35.946	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	118	LYS	1	0.867	1.075	39.554	-0.040	-0.040	0.000	0.000	0.000	0.000
213	A	119	SER	0	0.018	-0.117	39.314	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	119	SER	0	-0.155	0.027	40.647	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	120	VAL	0	0.121	-0.175	37.845	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	120	VAL	0	-0.060	0.166	36.669	0.000	0.000	0.000	0.000	0.000	0.000
217	A	121	ALA	0	0.094	-0.095	38.532	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	121	ALA	0	-0.096	0.113	37.766	0.001	0.001	0.000	0.000	0.000	0.000
219	A	122	LYS	0	0.021	-0.099	39.216	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	122	LYS	1	0.780	1.030	42.953	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	123	LYS	0	0.040	-0.085	42.161	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	123	LYS	1	0.795	1.027	41.910	-0.031	-0.031	0.000	0.000	0.000	0.000
223	A	124	VAL	0	0.017	-0.159	39.540	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	124	VAL	0	-0.066	0.123	37.598	0.000	0.000	0.000	0.000	0.000	0.000
225	A	125	PRO	0	0.063	-0.059	39.452	0.001	0.001	0.000	0.000	0.000	0.000
226	A	126	SER	0	0.079	-0.002	36.462	0.000	0.000	0.000	0.000	0.000	0.000
227	A	126	SER	0	-0.023	0.090	35.179	0.001	0.001	0.000	0.000	0.000	0.000
228	A	127	ILE	0	-0.006	-0.101	34.288	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	127	ILE	0	-0.044	0.131	32.932	0.001	0.001	0.000	0.000	0.000	0.000
230	A	128	LYS	0	0.144	-0.130	31.112	0.008	0.008	0.000	0.000	0.000	0.000
231	A	128	LYS	1	0.767	1.070	31.387	0.008	0.008	0.000	0.000	0.000	0.000
232	A	129	SER	0	0.073	-0.116	28.668	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	129	SER	0	-0.080	0.101	27.923	0.004	0.004	0.000	0.000	0.000	0.000
234	A	130	PRO	0	-0.007	-0.084	27.138	0.000	0.000	0.000	0.000	0.000	0.000
235	A	131	ILE	0	0.097	0.000	22.887	0.011	0.011	0.000	0.000	0.000	0.000
236	A	131	ILE	0	-0.122	0.083	20.820	0.003	0.003	0.000	0.000	0.000	0.000
237	A	132	ILE	0	0.051	-0.166	23.637	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	132	ILE	0	-0.053	0.182	25.916	0.001	0.001	0.000	0.000	0.000	0.000
239	A	133	PHE	0	0.172	-0.055	21.697	0.017	0.017	0.000	0.000	0.000	0.000
240	A	133	PHE	0	-0.173	0.040	17.361	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	134	THR	0	0.013	-0.073	22.789	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	134	THR	0	-0.045	0.096	25.853	0.005	0.005	0.000	0.000	0.000	0.000
243	A	135	ASN	0	0.143	-0.145	23.448	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	135	ASN	0	-0.112	0.130	23.860	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	136	ASN	0	0.033	-0.039	20.261	0.004	0.004	0.000	0.000	0.000	0.000
246	A	136	ASN	0	0.000	0.193	19.762	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	137	GLY	0	0.081	-0.117	20.232	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	138	GLY	0	0.008	-0.021	17.126	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	139	LYS	0	0.101	-0.060	17.727	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	139	LYS	1	0.704	1.036	21.877	0.232	0.232	0.000	0.000	0.000	0.000
251	A	140	THR	0	0.032	-0.059	18.405	0.037	0.037	0.000	0.000	0.000	0.000
252	A	140	THR	0	-0.049	0.065	16.758	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	141	LEU	0	0.125	-0.135	16.841	-0.051	-0.051	0.000	0.000	0.000	0.000
254	A	141	LEU	0	-0.032	0.137	17.478	0.004	0.004	0.000	0.000	0.000	0.000
255	A	142	GLU	0	0.056	-0.002	14.647	0.052	0.052	0.000	0.000	0.000	0.000
256	A	142	GLU	-1	-0.992	-0.984	12.839	-0.860	-0.860	0.000	0.000	0.000	0.000
257	A	143	ILE	0	0.059	-0.110	15.148	0.031	0.031	0.000	0.000	0.000	0.000
258	A	143	ILE	0	-0.111	0.103	12.559	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	144	VAL	0	0.051	-0.113	15.891	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	144	VAL	0	0.013	0.152	19.056	0.001	0.001	0.000	0.000	0.000	0.000
261	A	145	LYS	0	0.082	-0.080	17.422	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	145	LYS	1	0.753	1.045	15.592	-0.091	-0.091	0.000	0.000	0.000	0.000
263	A	146	MET	0	0.078	-0.152	18.407	0.018	0.018	0.000	0.000	0.000	0.000
264	A	146	MET	0	-0.096	0.124	21.994	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	147	GLY	0	0.000	-0.094	22.063	0.008	0.008	0.000	0.000	0.000	0.000
266	A	148	GLU	0	0.156	0.011	24.114	0.000	0.000	0.000	0.000	0.000	0.000
267	A	148	GLU	-1	-0.933	-0.765	25.268	0.042	0.042	0.000	0.000	0.000	0.000
268	A	149	VAL	0	-0.099	-0.164	21.254	0.003	0.003	0.000	0.000	0.000	0.000
269	A	149	VAL	0	-0.009	0.102	20.212	0.000	0.000	0.000	0.000	0.000	0.000
270	A	150	LYS	0	0.140	-0.110	20.482	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	150	LYS	1	0.827	1.089	20.273	-0.167	-0.167	0.000	0.000	0.000	0.000
272	A	151	GLN	0	0.094	-0.103	19.598	0.001	0.001	0.000	0.000	0.000	0.000
273	A	151	GLN	0	-0.133	0.093	20.061	0.017	0.017	0.000	0.000	0.000	0.000
274	A	152	GLY	0	-0.033	-0.113	16.891	0.027	0.027	0.000	0.000	0.000	0.000
275	A	153	ASP	0	0.046	-0.065	15.215	0.079	0.079	0.000	0.000	0.000	0.000
276	A	153	ASP	-1	-0.904	-0.794	16.940	0.198	0.198	0.000	0.000	0.000	0.000
277	A	154	VAL	0	0.113	-0.079	12.504	-0.021	-0.021	0.000	0.000	0.000	0.000
278	A	154	VAL	0	-0.149	0.082	10.480	0.008	0.008	0.000	0.000	0.000	0.000
279	A	155	VAL	0	-0.043	-0.156	13.882	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	155	VAL	0	-0.039	0.145	17.213	0.002	0.002	0.000	0.000	0.000	0.000
281	A	156	ALA	0	0.211	-0.138	14.738	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	156	ALA	0	-0.038	0.147	16.547	0.001	0.001	0.000	0.000	0.000	0.000
283	A	157	ILE	0	0.020	-0.110	12.396	0.061	0.061	0.000	0.000	0.000	0.000
284	A	157	ILE	0	-0.105	0.104	9.604	-0.022	-0.022	0.000	0.000	0.000	0.000
285	A	158	LEU	0	0.127	-0.044	13.137	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	158	LEU	0	-0.112	0.090	14.847	0.013	0.013	0.000	0.000	0.000	0.000
287	A	159	LYS	0	-0.094	-0.143	12.202	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	159	LYS	1	0.986	1.002	8.741	1.588	1.588	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:MET)