FMO DATABASE

FMODB ID: 9MJK2

Calculation Name: 3EXZ-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3EXZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q2RSA1

Base Structure: X-ray

Registration Date: 2025-07-10

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	OptAll
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	271
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1219406.725373
FMO2-HF: Nuclear repulsion	1164879.694406
FMO2-HF: Total energy	-54527.030967
FMO2-MP2: Total energy	-54688.260929

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:15:GLY)

Summations of interaction energy for fragment #1(A:15: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.
-8.804	-6.808	8.889	-5.178	-5.709	-0.045

Interaction energy analysis for fragmet #1(A:15:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.003

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	16	LEU	0	-0.069	0.112	2.473	-0.312	0.328	0.742	-0.475	-0.908	0.001
4	A	17	PHE	0	0.068	-0.088	3.864	0.230	1.446	-0.015	-0.665	-0.537	0.002
5	A	17	PHE	0	-0.116	0.069	4.681	0.150	0.239	-0.001	-0.016	-0.072	0.000
6	A	18	LEU	0	0.194	-0.067	7.109	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	18	LEU	0	-0.176	0.067	11.596	0.057	0.057	0.000	0.000	0.000	0.000
8	A	19	GLU	0	0.033	-0.119	10.688	0.079	0.079	0.000	0.000	0.000	0.000
9	A	19	GLU	-1	-0.813	-0.790	10.902	-1.223	-1.223	0.000	0.000	0.000	0.000
10	A	20	ASP	0	0.013	-0.087	7.553	0.449	0.449	0.000	0.000	0.000	0.000
11	A	20	ASP	-1	-0.859	-0.777	6.307	-3.729	-3.729	0.000	0.000	0.000	0.000
12	A	21	LEU	0	0.122	-0.061	8.937	-0.129	-0.129	0.000	0.000	0.000	0.000
13	A	21	LEU	0	-0.103	0.071	7.627	0.064	0.064	0.000	0.000	0.000	0.000
14	A	22	ALA	0	0.090	-0.123	10.941	0.106	0.106	0.000	0.000	0.000	0.000
15	A	22	ALA	0	-0.057	0.126	14.533	0.021	0.021	0.000	0.000	0.000	0.000
16	A	23	VAL	0	0.046	-0.144	14.350	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	23	VAL	0	-0.124	0.109	17.756	0.006	0.006	0.000	0.000	0.000	0.000
18	A	24	GLY	0	-0.029	-0.114	16.612	0.039	0.039	0.000	0.000	0.000	0.000
19	A	25	ASP	0	0.106	-0.020	12.304	0.118	0.118	0.000	0.000	0.000	0.000
20	A	25	ASP	-1	-0.914	-0.796	11.393	-1.074	-1.074	0.000	0.000	0.000	0.000
21	A	26	ARG	0	0.039	-0.121	12.603	0.012	0.012	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.830	1.054	14.364	0.360	0.360	0.000	0.000	0.000	0.000
23	A	27	PHE	0	0.020	-0.093	9.678	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	27	PHE	0	-0.057	0.093	6.917	-0.088	-0.088	0.000	0.000	0.000	0.000
25	A	28	ASP	0	0.158	-0.069	10.701	0.005	0.005	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.870	-0.778	13.143	0.033	0.033	0.000	0.000	0.000	0.000
27	A	29	SER	0	0.011	-0.080	10.759	0.053	0.053	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.055	0.056	12.670	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.134	-0.077	12.346	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.074	0.108	13.268	0.019	0.019	0.000	0.000	0.000	0.000
31	A	31	ARG	0	0.041	-0.109	14.203	-0.049	-0.049	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.734	0.993	15.365	-0.120	-0.120	0.000	0.000	0.000	0.000
33	A	32	HIS	0	0.064	-0.098	17.794	0.053	0.053	0.000	0.000	0.000	0.000
34	A	32	HIS	0	-0.082	0.094	18.110	0.035	0.035	0.000	0.000	0.000	0.000
35	A	33	ARG	0	0.144	-0.078	19.795	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	33	ARG	1	0.665	0.982	24.030	-0.118	-0.118	0.000	0.000	0.000	0.000
37	A	34	VAL	0	0.019	-0.139	23.623	0.017	0.017	0.000	0.000	0.000	0.000
38	A	34	VAL	0	-0.052	0.125	23.887	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	35	GLU	0	0.085	-0.108	25.789	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	35	GLU	-1	-0.894	-0.790	27.933	0.109	0.109	0.000	0.000	0.000	0.000
41	A	36	ALA	0	0.142	-0.077	29.178	0.001	0.001	0.000	0.000	0.000	0.000
42	A	36	ALA	0	-0.033	0.113	33.703	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	37	ALA	0	0.080	-0.094	32.212	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	37	ALA	0	-0.078	0.094	31.544	0.001	0.001	0.000	0.000	0.000	0.000
45	A	38	ALA	0	0.127	-0.081	27.443	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	38	ALA	0	-0.108	0.086	26.567	0.003	0.003	0.000	0.000	0.000	0.000
47	A	39	ILE	0	0.079	-0.086	28.521	0.004	0.004	0.000	0.000	0.000	0.000
48	A	39	ILE	0	-0.121	0.087	28.743	0.000	0.000	0.000	0.000	0.000	0.000
49	A	40	LYS	0	0.104	-0.090	29.908	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	40	LYS	1	0.727	0.982	33.904	-0.058	-0.058	0.000	0.000	0.000	0.000
51	A	41	ALA	0	0.091	-0.069	30.418	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	41	ALA	0	-0.117	0.079	29.540	0.003	0.003	0.000	0.000	0.000	0.000
53	A	42	PHE	0	0.134	-0.055	27.858	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	42	PHE	0	-0.085	0.075	24.673	0.000	0.000	0.000	0.000	0.000	0.000
55	A	43	ALA	0	0.069	-0.115	29.026	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	43	ALA	0	-0.088	0.110	32.257	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	44	GLY	0	-0.068	-0.143	32.138	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	45	GLU	0	0.074	-0.009	30.975	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	45	GLU	-1	-1.022	-0.856	29.036	0.106	0.106	0.000	0.000	0.000	0.000
60	A	46	PHE	0	-0.020	-0.138	29.224	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	46	PHE	0	-0.113	0.079	27.037	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	47	ASP	0	0.058	-0.081	30.760	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	47	ASP	-1	-0.835	-0.756	30.566	0.020	0.020	0.000	0.000	0.000	0.000
64	A	48	PRO	0	0.045	-0.075	32.563	0.001	0.001	0.000	0.000	0.000	0.000
65	A	49	GLN	0	0.065	-0.036	35.585	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	49	GLN	0	-0.107	0.084	34.312	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	50	PRO	0	0.038	-0.104	36.986	0.003	0.003	0.000	0.000	0.000	0.000
68	A	51	PHE	0	0.071	0.016	37.627	0.005	0.005	0.000	0.000	0.000	0.000
69	A	51	PHE	0	-0.073	0.102	35.287	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	52	HIS	0	0.035	-0.107	33.604	0.000	0.000	0.000	0.000	0.000	0.000
71	A	52	HIS	0	-0.111	0.070	32.452	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	53	LEU	0	0.128	-0.124	34.175	0.008	0.008	0.000	0.000	0.000	0.000
73	A	53	LEU	0	-0.086	0.123	35.462	0.000	0.000	0.000	0.000	0.000	0.000
74	A	54	ASP	0	0.045	-0.137	36.949	0.006	0.006	0.000	0.000	0.000	0.000
75	A	54	ASP	-1	-0.903	-0.792	40.947	0.037	0.037	0.000	0.000	0.000	0.000
76	A	55	GLU	0	0.057	-0.089	38.942	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	55	GLU	-1	-0.883	-0.809	38.274	0.056	0.056	0.000	0.000	0.000	0.000
78	A	56	GLU	0	0.073	-0.107	39.674	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	56	GLU	-1	-0.904	-0.791	44.454	0.028	0.028	0.000	0.000	0.000	0.000
80	A	57	ALA	0	0.112	-0.128	42.860	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	57	ALA	0	-0.071	0.112	41.876	0.000	0.000	0.000	0.000	0.000	0.000
82	A	58	ALA	0	0.094	-0.118	38.782	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	58	ALA	0	-0.096	0.118	38.006	0.001	0.001	0.000	0.000	0.000	0.000
84	A	59	ARG	0	-0.004	-0.096	40.032	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	59	ARG	1	0.830	1.024	41.539	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	60	HIS	0	0.005	-0.075	42.425	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	60	HIS	0	-0.146	0.054	45.241	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	61	SER	0	0.022	-0.103	41.005	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	61	SER	0	-0.021	0.045	39.838	0.000	0.000	0.000	0.000	0.000	0.000
90	A	62	LEU	0	0.058	-0.102	39.574	0.002	0.002	0.000	0.000	0.000	0.000
91	A	62	LEU	0	-0.048	0.107	38.879	0.000	0.000	0.000	0.000	0.000	0.000
92	A	63	PHE	0	0.065	-0.084	36.608	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	63	PHE	0	-0.065	0.106	32.851	0.001	0.001	0.000	0.000	0.000	0.000
94	A	64	GLY	0	-0.007	-0.090	37.242	0.002	0.002	0.000	0.000	0.000	0.000
95	A	65	GLY	0	0.005	-0.003	38.472	0.002	0.002	0.000	0.000	0.000	0.000
96	A	66	LEU	0	0.144	0.013	35.748	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	66	LEU	0	-0.132	0.090	33.566	0.001	0.001	0.000	0.000	0.000	0.000
98	A	67	ALA	0	0.032	-0.118	32.078	0.002	0.002	0.000	0.000	0.000	0.000
99	A	67	ALA	0	-0.040	0.119	31.880	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	68	ALA	0	0.100	-0.104	28.049	0.001	0.001	0.000	0.000	0.000	0.000
101	A	68	ALA	0	-0.073	0.105	27.515	0.002	0.002	0.000	0.000	0.000	0.000
102	A	69	SER	0	0.030	-0.090	29.225	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	69	SER	0	-0.098	0.023	28.549	0.001	0.001	0.000	0.000	0.000	0.000
104	A	70	GLY	0	0.044	-0.083	26.798	0.005	0.005	0.000	0.000	0.000	0.000
105	A	71	TRP	0	0.078	-0.008	24.892	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	71	TRP	0	-0.045	0.116	25.055	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	72	HIS	0	0.099	-0.068	23.806	0.006	0.006	0.000	0.000	0.000	0.000
108	A	72	HIS	0	-0.042	0.084	24.585	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	73	THR	0	0.008	-0.088	22.839	0.022	0.022	0.000	0.000	0.000	0.000
110	A	73	THR	0	-0.042	0.084	22.342	0.001	0.001	0.000	0.000	0.000	0.000
111	A	74	ALA	0	0.146	-0.068	20.549	0.010	0.010	0.000	0.000	0.000	0.000
112	A	74	ALA	0	-0.084	0.111	21.297	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	75	ALA	0	0.089	-0.108	19.082	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	75	ALA	0	-0.081	0.109	21.159	0.002	0.002	0.000	0.000	0.000	0.000
115	A	76	ILE	0	0.024	-0.119	18.294	0.033	0.033	0.000	0.000	0.000	0.000
116	A	76	ILE	0	-0.096	0.099	18.955	0.004	0.004	0.000	0.000	0.000	0.000
117	A	77	THR	0	0.047	-0.103	16.694	0.048	0.048	0.000	0.000	0.000	0.000
118	A	77	THR	0	-0.048	0.070	16.064	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	78	MET	0	0.134	-0.073	14.733	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	78	MET	0	-0.117	0.111	13.166	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	79	ARG	0	0.083	-0.075	13.362	0.013	0.013	0.000	0.000	0.000	0.000
122	A	79	ARG	1	0.818	1.020	14.938	-0.341	-0.341	0.000	0.000	0.000	0.000
123	A	80	LEU	0	0.048	-0.114	12.567	0.113	0.113	0.000	0.000	0.000	0.000
124	A	80	LEU	0	-0.061	0.105	14.026	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	81	LEU	0	0.103	-0.066	10.628	0.102	0.102	0.000	0.000	0.000	0.000
126	A	81	LEU	0	-0.095	0.088	11.137	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	82	VAL	0	0.107	-0.089	8.751	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	82	VAL	0	-0.094	0.087	9.729	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	83	THR	0	-0.015	-0.113	8.151	0.323	0.323	0.000	0.000	0.000	0.000
130	A	83	THR	0	-0.053	0.060	11.216	-0.070	-0.070	0.000	0.000	0.000	0.000
131	A	84	SER	0	-0.064	-0.085	7.744	0.374	0.374	0.000	0.000	0.000	0.000
132	A	84	SER	0	-0.037	0.050	9.854	-0.044	-0.044	0.000	0.000	0.000	0.000
133	A	85	GLY	0	0.048	-0.083	7.693	-0.117	-0.117	0.000	0.000	0.000	0.000
134	A	86	LEU	0	0.005	-0.019	7.261	-0.159	-0.159	0.000	0.000	0.000	0.000
135	A	86	LEU	0	-0.086	0.094	7.999	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	87	PRO	0	0.077	-0.070	2.678	-0.806	-0.021	0.441	-0.487	-0.739	0.000
137	A	88	LEU	0	0.071	-0.008	1.987	-9.958	-10.563	6.297	-3.354	-2.337	-0.047
138	A	88	LEU	0	-0.088	0.111	5.635	0.163	0.163	0.000	0.000	0.000	0.000
139	A	89	ALA	0	0.154	-0.106	2.596	1.346	1.671	0.443	-0.193	-0.575	0.000
140	A	89	ALA	0	-0.069	0.110	2.547	0.342	0.053	0.889	-0.264	-0.337	-0.001
141	A	90	GLN	0	-0.045	-0.107	3.198	1.134	0.969	0.093	0.276	-0.204	0.000
142	A	90	GLN	0	-0.081	0.074	6.610	-0.207	-0.207	0.000	0.000	0.000	0.000
143	A	91	GLY	0	0.016	-0.096	6.390	0.161	0.161	0.000	0.000	0.000	0.000
144	A	92	ILE	0	0.054	-0.022	8.397	-0.333	-0.333	0.000	0.000	0.000	0.000
145	A	92	ILE	0	-0.076	0.125	8.728	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	93	ILE	0	0.138	-0.091	10.941	0.111	0.111	0.000	0.000	0.000	0.000
147	A	93	ILE	0	-0.109	0.106	12.098	0.000	0.000	0.000	0.000	0.000	0.000
148	A	94	GLY	0	0.024	-0.110	13.910	-0.059	-0.059	0.000	0.000	0.000	0.000
149	A	95	ALA	0	0.113	0.009	16.469	0.046	0.046	0.000	0.000	0.000	0.000
150	A	95	ALA	0	-0.105	0.087	18.919	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	96	GLY	0	-0.049	-0.121	19.440	0.031	0.031	0.000	0.000	0.000	0.000
152	A	97	THR	0	-0.016	0.001	19.771	-0.039	-0.039	0.000	0.000	0.000	0.000
153	A	97	THR	0	-0.012	0.061	19.705	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	98	GLU	0	0.121	-0.060	21.475	0.021	0.021	0.000	0.000	0.000	0.000
155	A	98	GLU	-1	-0.873	-0.774	23.424	-0.149	-0.149	0.000	0.000	0.000	0.000
156	A	99	LEU	0	0.059	-0.119	22.350	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	99	LEU	0	-0.116	0.111	21.885	0.001	0.001	0.000	0.000	0.000	0.000
158	A	100	SER	0	0.034	-0.075	24.308	0.009	0.009	0.000	0.000	0.000	0.000
159	A	100	SER	0	-0.050	0.058	25.589	0.001	0.001	0.000	0.000	0.000	0.000
160	A	101	TRP	0	0.012	-0.112	25.217	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	101	TRP	0	-0.109	0.099	24.347	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	102	PRO	0	0.005	-0.119	26.343	0.005	0.005	0.000	0.000	0.000	0.000
163	A	103	ASN	0	0.061	0.022	28.368	0.001	0.001	0.000	0.000	0.000	0.000
164	A	103	ASN	0	-0.099	0.063	28.199	0.004	0.004	0.000	0.000	0.000	0.000
165	A	104	PRO	0	0.009	-0.106	28.543	0.003	0.003	0.000	0.000	0.000	0.000
166	A	105	THR	0	0.154	0.060	27.006	0.001	0.001	0.000	0.000	0.000	0.000
167	A	105	THR	0	-0.057	0.035	25.462	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	106	ARG	0	0.016	-0.126	28.083	0.000	0.000	0.000	0.000	0.000	0.000
169	A	106	ARG	1	0.770	1.037	30.387	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	107	PRO	0	-0.058	-0.125	28.767	0.009	0.009	0.000	0.000	0.000	0.000
171	A	108	GLY	0	0.005	-0.004	29.210	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	109	ASP	0	0.063	-0.010	26.430	0.004	0.004	0.000	0.000	0.000	0.000
173	A	109	ASP	-1	-0.855	-0.790	25.408	0.043	0.043	0.000	0.000	0.000	0.000
174	A	110	GLU	0	0.027	-0.122	23.396	0.013	0.013	0.000	0.000	0.000	0.000
175	A	110	GLU	-1	-0.936	-0.824	22.794	0.154	0.154	0.000	0.000	0.000	0.000
176	A	111	LEU	0	0.106	-0.083	21.103	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	111	LEU	0	-0.067	0.086	20.470	0.000	0.000	0.000	0.000	0.000	0.000
178	A	112	HIS	0	0.038	-0.093	17.192	0.046	0.046	0.000	0.000	0.000	0.000
179	A	112	HIS	0	-0.137	0.050	16.609	0.028	0.028	0.000	0.000	0.000	0.000
180	A	113	VAL	0	0.081	-0.101	15.353	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	113	VAL	0	-0.120	0.080	14.286	0.001	0.001	0.000	0.000	0.000	0.000
182	A	114	GLU	0	0.225	-0.059	14.028	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	114	GLU	-1	-0.943	-0.793	16.304	-0.091	-0.091	0.000	0.000	0.000	0.000
184	A	115	THR	0	-0.050	-0.128	13.017	0.025	0.025	0.000	0.000	0.000	0.000
185	A	115	THR	0	-0.029	0.094	12.127	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	116	THR	0	0.054	-0.067	13.587	-0.066	-0.066	0.000	0.000	0.000	0.000
187	A	116	THR	0	-0.031	0.063	16.495	0.015	0.015	0.000	0.000	0.000	0.000
188	A	117	VAL	0	0.048	-0.113	13.770	0.061	0.061	0.000	0.000	0.000	0.000
189	A	117	VAL	0	-0.088	0.122	11.698	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	118	LEU	0	0.086	-0.125	14.702	0.013	0.013	0.000	0.000	0.000	0.000
191	A	118	LEU	0	-0.079	0.119	18.379	0.009	0.009	0.000	0.000	0.000	0.000
192	A	119	ALA	0	0.111	-0.097	17.361	0.031	0.031	0.000	0.000	0.000	0.000
193	A	119	ALA	0	-0.096	0.092	19.670	0.011	0.011	0.000	0.000	0.000	0.000
194	A	120	ILE	0	0.060	-0.120	16.329	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	120	ILE	0	-0.054	0.156	13.815	0.007	0.007	0.000	0.000	0.000	0.000
196	A	121	THR	0	0.001	-0.109	17.185	0.024	0.024	0.000	0.000	0.000	0.000
197	A	121	THR	0	-0.044	0.091	19.963	0.024	0.024	0.000	0.000	0.000	0.000
198	A	122	PRO	0	0.054	-0.069	18.290	0.003	0.003	0.000	0.000	0.000	0.000
199	A	123	SER	0	0.148	0.066	19.225	0.050	0.050	0.000	0.000	0.000	0.000
200	A	123	SER	0	-0.043	0.078	20.291	0.014	0.014	0.000	0.000	0.000	0.000
201	A	124	LYS	0	-0.079	-0.145	21.306	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	124	LYS	1	0.817	1.032	22.703	0.343	0.343	0.000	0.000	0.000	0.000
203	A	125	SER	0	0.128	-0.048	24.648	0.004	0.004	0.000	0.000	0.000	0.000
204	A	125	SER	0	-0.023	0.083	24.739	0.002	0.002	0.000	0.000	0.000	0.000
205	A	126	ARG	0	-0.063	-0.137	21.217	0.019	0.019	0.000	0.000	0.000	0.000
206	A	126	ARG	1	0.803	1.025	19.571	0.279	0.279	0.000	0.000	0.000	0.000
207	A	127	PRO	0	0.087	-0.088	19.498	-0.032	-0.032	0.000	0.000	0.000	0.000
208	A	128	ASP	0	0.104	0.047	16.635	-0.042	-0.042	0.000	0.000	0.000	0.000
209	A	128	ASP	-1	-0.832	-0.770	15.993	-0.369	-0.369	0.000	0.000	0.000	0.000
210	A	129	ARG	0	0.066	-0.089	14.458	-0.104	-0.104	0.000	0.000	0.000	0.000
211	A	129	ARG	1	0.774	0.995	14.799	0.391	0.391	0.000	0.000	0.000	0.000
212	A	130	ALA	0	0.095	-0.114	14.534	0.104	0.104	0.000	0.000	0.000	0.000
213	A	130	ALA	0	-0.029	0.111	14.863	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	131	ILE	0	0.066	-0.062	14.998	-0.071	-0.071	0.000	0.000	0.000	0.000
215	A	131	ILE	0	-0.105	0.076	18.197	0.013	0.013	0.000	0.000	0.000	0.000
216	A	132	VAL	0	0.054	-0.127	13.317	0.080	0.080	0.000	0.000	0.000	0.000
217	A	132	VAL	0	-0.031	0.136	11.850	-0.015	-0.015	0.000	0.000	0.000	0.000
218	A	133	THR	0	0.064	-0.071	14.841	0.016	0.016	0.000	0.000	0.000	0.000
219	A	133	THR	0	-0.102	0.049	18.380	0.033	0.033	0.000	0.000	0.000	0.000
220	A	134	CYS	0	0.059	-0.108	13.906	-0.032	-0.032	0.000	0.000	0.000	0.000
221	A	134	CYS	0	-0.077	0.105	12.715	-0.057	-0.057	0.000	0.000	0.000	0.000
222	A	135	GLN	0	0.154	-0.050	15.188	0.041	0.041	0.000	0.000	0.000	0.000
223	A	135	GLN	0	-0.122	0.054	18.440	0.003	0.003	0.000	0.000	0.000	0.000
224	A	136	SER	0	-0.024	-0.109	15.907	-0.032	-0.032	0.000	0.000	0.000	0.000
225	A	136	SER	0	-0.027	0.057	14.087	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	137	ASP	0	0.145	-0.079	16.659	0.021	0.021	0.000	0.000	0.000	0.000
227	A	137	ASP	-1	-0.883	-0.750	19.536	-0.150	-0.150	0.000	0.000	0.000	0.000
228	A	138	THR	0	-0.037	-0.084	18.600	0.003	0.003	0.000	0.000	0.000	0.000
229	A	138	THR	0	-0.029	0.043	19.368	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	139	LEU	0	0.090	-0.086	19.914	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	139	LEU	0	-0.032	0.125	20.208	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	140	ASN	0	0.108	-0.039	21.544	0.020	0.020	0.000	0.000	0.000	0.000
233	A	140	ASN	0	-0.082	0.040	25.184	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	141	GLN	0	0.106	-0.071	24.089	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	141	GLN	0	-0.074	0.088	25.151	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	142	ARG	0	0.034	-0.120	25.478	0.000	0.000	0.000	0.000	0.000	0.000
237	A	142	ARG	1	0.703	0.944	28.813	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	143	GLY	0	-0.021	-0.103	24.763	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	144	GLU	0	0.061	-0.018	25.832	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	144	GLU	-1	-0.831	-0.727	27.710	0.007	0.007	0.000	0.000	0.000	0.000
241	A	145	VAL	0	0.078	-0.102	24.022	0.011	0.011	0.000	0.000	0.000	0.000
242	A	145	VAL	0	-0.081	0.109	23.234	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	146	VAL	0	0.090	-0.107	24.453	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	146	VAL	0	-0.065	0.129	23.505	0.002	0.002	0.000	0.000	0.000	0.000
245	A	147	GLN	0	0.143	-0.105	22.865	0.004	0.004	0.000	0.000	0.000	0.000
246	A	147	GLN	0	-0.121	0.079	19.898	0.015	0.015	0.000	0.000	0.000	0.000
247	A	148	ARG	0	0.088	-0.076	21.469	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	148	ARG	1	0.706	0.965	21.935	0.161	0.161	0.000	0.000	0.000	0.000
249	A	149	SER	0	0.023	-0.083	19.908	0.015	0.015	0.000	0.000	0.000	0.000
250	A	149	SER	0	-0.082	0.051	18.840	0.001	0.001	0.000	0.000	0.000	0.000
251	A	150	THR	0	0.005	-0.071	18.666	-0.032	-0.032	0.000	0.000	0.000	0.000
252	A	150	THR	0	-0.100	0.030	20.294	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	151	ALA	0	0.196	-0.052	16.943	0.023	0.023	0.000	0.000	0.000	0.000
254	A	151	ALA	0	-0.073	0.108	16.089	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	152	LYS	0	0.029	-0.101	17.150	-0.046	-0.046	0.000	0.000	0.000	0.000
256	A	152	LYS	1	0.820	1.019	18.946	0.316	0.316	0.000	0.000	0.000	0.000
257	A	153	VAL	0	0.057	-0.126	13.237	0.094	0.094	0.000	0.000	0.000	0.000
258	A	153	VAL	0	-0.034	0.131	11.300	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	154	VAL	0	0.067	-0.097	14.438	-0.074	-0.074	0.000	0.000	0.000	0.000
260	A	154	VAL	0	-0.110	0.078	14.369	0.013	0.013	0.000	0.000	0.000	0.000
261	A	155	VAL	0	0.093	-0.119	10.720	0.059	0.059	0.000	0.000	0.000	0.000
262	A	155	VAL	0	-0.068	0.138	8.847	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	156	PHE	0	0.092	-0.098	10.750	0.058	0.058	0.000	0.000	0.000	0.000
264	A	156	PHE	0	-0.079	0.089	10.866	0.058	0.058	0.000	0.000	0.000	0.000
265	A	157	ARG	0	0.130	-0.048	9.934	-0.320	-0.320	0.000	0.000	0.000	0.000
266	A	157	ARG	1	0.765	0.999	12.430	0.754	0.754	0.000	0.000	0.000	0.000
267	A	158	ARG	0	0.027	-0.138	9.374	0.091	0.091	0.000	0.000	0.000	0.000
268	A	158	ARG	1	0.748	0.990	6.788	2.213	2.213	0.000	0.000	0.000	0.000
269	A	159	PRO	0	-0.041	-0.131	10.000	0.125	0.125	0.000	0.000	0.000	0.000
270	A	160	LEU	0	-0.048	-0.015	12.595	-0.021	-0.021	0.000	0.000	0.000	0.000
271	A	160	LEU	0	0.051	0.038	15.646	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:GLY)