FMO DATABASE

FMODB ID: GY2J1

Calculation Name: 3UEB-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3UEB

Chain ID: A

ChEMBL ID:

UniProt ID: B6YTZ3

Base Structure: X-ray

Registration Date: 2025-07-09

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	198
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-779597.992395
FMO2-HF: Nuclear repulsion	738679.855195
FMO2-HF: Total energy	-40918.1372
FMO2-MP2: Total energy	-41039.188366

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:4:GLY)

Summations of interaction energy for fragment #1(A:4: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.
-1.497	0.773	0.092	-0.991	-1.37	-0.002

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.017

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	SER	0	-0.023	0.076	4.342	0.954	1.182	-0.001	-0.081	-0.146	0.000
4	A	6	SER	0	-0.030	-0.101	2.986	-0.499	0.851	0.060	-0.585	-0.825	0.000
5	A	6	SER	0	-0.044	0.066	5.501	0.486	0.486	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.035	-0.072	3.401	-1.601	-0.909	0.033	-0.325	-0.399	-0.002
7	A	8	LYS	0	0.122	0.010	6.098	0.128	0.128	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.720	0.997	8.756	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	9	ARG	0	0.048	-0.117	9.530	0.032	0.032	0.000	0.000	0.000	0.000
10	A	9	ARG	1	0.765	1.006	11.922	0.232	0.232	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.072	-0.115	12.732	0.002	0.002	0.000	0.000	0.000	0.000
12	A	10	VAL	0	-0.062	0.102	14.870	0.007	0.007	0.000	0.000	0.000	0.000
13	A	11	ILE	0	-0.007	-0.100	16.385	0.000	0.000	0.000	0.000	0.000	0.000
14	A	11	ILE	0	-0.054	0.105	17.233	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	12	HIS	0	0.159	-0.095	19.436	0.004	0.004	0.000	0.000	0.000	0.000
16	A	12	HIS	0	-0.149	0.072	22.510	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	13	ILE	0	0.031	-0.110	23.196	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	13	ILE	0	-0.057	0.110	22.953	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	14	GLY	0	-0.002	-0.092	26.008	0.006	0.006	0.000	0.000	0.000	0.000
20	A	15	LEU	0	-0.048	-0.037	29.752	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	15	LEU	0	-0.036	0.116	28.778	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	16	PRO	0	0.076	-0.109	32.304	0.001	0.001	0.000	0.000	0.000	0.000
23	A	17	GLU	0	0.057	-0.024	35.773	0.004	0.004	0.000	0.000	0.000	0.000
24	A	17	GLU	-1	-1.022	-0.863	36.448	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	18	LEU	0	0.005	-0.115	35.306	0.000	0.000	0.000	0.000	0.000	0.000
26	A	18	LEU	0	-0.046	0.115	32.771	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	19	SER	0	0.053	-0.053	36.752	0.003	0.003	0.000	0.000	0.000	0.000
28	A	19	SER	0	-0.052	0.012	38.515	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	20	GLU	0	0.127	-0.099	35.369	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	20	GLU	-1	-0.990	-0.854	35.913	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	21	GLU	0	0.016	-0.106	34.763	0.000	0.000	0.000	0.000	0.000	0.000
32	A	21	GLU	-1	-0.952	-0.821	37.524	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	22	GLN	0	0.133	-0.088	34.479	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	22	GLN	0	-0.034	0.114	35.056	0.002	0.002	0.000	0.000	0.000	0.000
35	A	23	LEU	0	0.068	-0.095	31.425	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	23	LEU	0	-0.132	0.087	31.149	0.000	0.000	0.000	0.000	0.000	0.000
37	A	24	ILE	0	0.077	-0.084	29.957	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	24	ILE	0	-0.126	0.081	30.987	0.001	0.001	0.000	0.000	0.000	0.000
39	A	25	GLU	0	0.186	-0.069	29.744	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	25	GLU	-1	-1.010	-0.863	32.336	-0.050	-0.050	0.000	0.000	0.000	0.000
41	A	26	ILE	0	0.006	-0.117	29.120	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	26	ILE	0	-0.072	0.107	27.812	0.000	0.000	0.000	0.000	0.000	0.000
43	A	27	GLY	0	0.027	-0.119	25.943	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	28	GLU	0	0.065	-0.031	25.036	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	28	GLU	-1	-0.966	-0.839	28.499	-0.046	-0.046	0.000	0.000	0.000	0.000
46	A	29	LEU	0	0.140	-0.076	25.525	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	29	LEU	0	-0.092	0.102	27.088	0.000	0.000	0.000	0.000	0.000	0.000
48	A	30	ALA	0	0.086	-0.092	23.534	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	30	ALA	0	-0.076	0.099	22.694	0.001	0.001	0.000	0.000	0.000	0.000
50	A	31	GLN	0	0.105	-0.100	20.993	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	31	GLN	0	-0.166	0.055	21.164	0.004	0.004	0.000	0.000	0.000	0.000
52	A	32	GLU	0	0.049	-0.145	20.886	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	32	GLU	-1	-0.993	-0.822	24.891	-0.081	-0.081	0.000	0.000	0.000	0.000
54	A	33	THR	0	-0.005	-0.085	22.186	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	33	THR	0	-0.056	0.034	21.482	0.000	0.000	0.000	0.000	0.000	0.000
56	A	34	ILE	0	0.065	-0.077	18.161	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	34	ILE	0	-0.091	0.079	16.061	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	35	ILE	0	0.068	-0.102	17.424	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	35	ILE	0	-0.106	0.080	19.041	0.001	0.001	0.000	0.000	0.000	0.000
60	A	36	ASP	0	0.083	-0.132	18.727	-0.033	-0.033	0.000	0.000	0.000	0.000
61	A	36	ASP	-1	-0.999	-0.828	22.494	-0.142	-0.142	0.000	0.000	0.000	0.000
62	A	37	TYR	0	0.113	-0.064	18.962	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	37	TYR	0	-0.120	0.035	16.562	0.025	0.025	0.000	0.000	0.000	0.000
64	A	38	VAL	0	0.049	-0.099	15.275	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	38	VAL	0	-0.057	0.104	13.694	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	39	PHE	0	0.041	-0.092	16.071	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	39	PHE	0	-0.107	0.064	17.929	0.001	0.001	0.000	0.000	0.000	0.000
68	A	40	ASP	0	0.092	-0.126	18.580	0.003	0.003	0.000	0.000	0.000	0.000
69	A	40	ASP	-1	-1.029	-0.863	20.110	-0.205	-0.205	0.000	0.000	0.000	0.000
70	A	41	HIS	0	-0.080	-0.134	16.277	0.018	0.018	0.000	0.000	0.000	0.000
71	A	41	HIS	1	0.750	1.006	15.425	0.332	0.332	0.000	0.000	0.000	0.000
72	A	42	LEU	0	0.093	-0.097	14.287	-0.058	-0.058	0.000	0.000	0.000	0.000
73	A	42	LEU	0	-0.042	0.108	11.117	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	43	THR	0	0.111	0.001	15.485	0.047	0.047	0.000	0.000	0.000	0.000
75	A	43	THR	0	-0.107	0.009	16.814	0.016	0.016	0.000	0.000	0.000	0.000
76	A	44	ARG	0	0.051	-0.105	16.519	-0.037	-0.037	0.000	0.000	0.000	0.000
77	A	44	ARG	1	0.864	1.066	19.936	0.154	0.154	0.000	0.000	0.000	0.000
78	A	45	SER	0	0.068	-0.068	16.992	0.024	0.024	0.000	0.000	0.000	0.000
79	A	45	SER	0	-0.055	0.050	17.124	0.009	0.009	0.000	0.000	0.000	0.000
80	A	46	GLU	0	0.017	-0.152	13.060	0.046	0.046	0.000	0.000	0.000	0.000
81	A	46	GLU	-1	-0.929	-0.821	12.491	-0.549	-0.549	0.000	0.000	0.000	0.000
82	A	47	VAL	0	0.104	-0.088	11.786	-0.130	-0.130	0.000	0.000	0.000	0.000
83	A	47	VAL	0	-0.090	0.129	13.602	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	48	LYS	0	0.130	-0.069	11.960	0.067	0.067	0.000	0.000	0.000	0.000
85	A	48	LYS	1	0.673	0.945	10.802	-0.295	-0.295	0.000	0.000	0.000	0.000
86	A	49	ASP	0	0.049	-0.133	12.225	0.058	0.058	0.000	0.000	0.000	0.000
87	A	49	ASP	-1	-0.962	-0.834	12.243	0.028	0.028	0.000	0.000	0.000	0.000
88	A	50	ILE	0	0.041	-0.101	12.138	-0.102	-0.102	0.000	0.000	0.000	0.000
89	A	50	ILE	0	-0.093	0.079	13.844	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	51	GLU	0	0.064	-0.124	13.908	0.021	0.021	0.000	0.000	0.000	0.000
91	A	51	GLU	-1	-0.997	-0.838	14.859	0.062	0.062	0.000	0.000	0.000	0.000
92	A	52	VAL	0	0.058	-0.110	15.086	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	52	VAL	0	-0.084	0.111	16.050	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	53	THR	0	0.051	-0.048	17.741	0.008	0.008	0.000	0.000	0.000	0.000
95	A	53	THR	0	-0.048	0.053	18.809	0.000	0.000	0.000	0.000	0.000	0.000
96	A	54	MET	0	0.120	-0.088	20.213	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	54	MET	0	-0.038	0.122	23.585	0.001	0.001	0.000	0.000	0.000	0.000
98	A	55	ARG	0	0.086	-0.101	23.249	0.008	0.008	0.000	0.000	0.000	0.000
99	A	55	ARG	1	0.694	0.976	24.397	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	56	ILE	0	0.067	-0.103	25.664	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	56	ILE	0	-0.070	0.127	27.352	0.000	0.000	0.000	0.000	0.000	0.000
102	A	57	ASN	0	0.108	-0.094	28.985	0.004	0.004	0.000	0.000	0.000	0.000
103	A	57	ASN	0	-0.171	0.034	29.239	0.000	0.000	0.000	0.000	0.000	0.000
104	A	58	ARG	0	0.144	-0.042	30.837	0.001	0.001	0.000	0.000	0.000	0.000
105	A	58	ARG	1	0.719	0.962	34.128	0.021	0.021	0.000	0.000	0.000	0.000
106	A	59	GLU	0	0.025	-0.125	33.419	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	59	GLU	-1	-1.038	-0.872	35.198	0.004	0.004	0.000	0.000	0.000	0.000
108	A	60	GLU	0	0.002	-0.130	31.117	0.001	0.001	0.000	0.000	0.000	0.000
109	A	60	GLU	-1	-0.930	-0.835	30.478	0.022	0.022	0.000	0.000	0.000	0.000
110	A	61	THR	0	-0.080	-0.095	28.053	0.006	0.006	0.000	0.000	0.000	0.000
111	A	61	THR	0	-0.063	0.021	27.014	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	62	LEU	0	0.101	-0.071	27.852	0.002	0.002	0.000	0.000	0.000	0.000
113	A	62	LEU	0	-0.091	0.070	26.360	0.000	0.000	0.000	0.000	0.000	0.000
114	A	63	ASP	0	0.144	-0.067	29.020	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	63	ASP	-1	-0.829	-0.772	30.267	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	64	LEU	0	0.091	-0.083	26.915	0.005	0.005	0.000	0.000	0.000	0.000
117	A	64	LEU	0	-0.095	0.113	25.011	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	65	GLU	0	0.037	-0.110	23.075	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	65	GLU	-1	-0.884	-0.811	22.204	0.010	0.010	0.000	0.000	0.000	0.000
120	A	66	ILE	0	0.038	-0.103	20.498	0.008	0.008	0.000	0.000	0.000	0.000
121	A	66	ILE	0	-0.051	0.111	18.623	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	67	GLU	0	0.088	-0.097	16.635	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	67	GLU	-1	-0.941	-0.827	15.259	0.050	0.050	0.000	0.000	0.000	0.000
124	A	68	VAL	0	0.052	-0.120	13.996	0.014	0.014	0.000	0.000	0.000	0.000
125	A	68	VAL	0	-0.062	0.102	12.811	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	69	TYR	0	0.100	-0.083	10.636	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	69	TYR	0	-0.085	0.066	7.778	0.073	0.073	0.000	0.000	0.000	0.000
128	A	70	LEU	0	0.125	-0.081	9.287	0.083	0.083	0.000	0.000	0.000	0.000
129	A	70	LEU	0	-0.113	0.099	9.448	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	71	GLU	0	0.113	-0.091	7.503	-0.309	-0.309	0.000	0.000	0.000	0.000
131	A	71	GLU	-1	-0.910	-0.767	7.458	0.559	0.559	0.000	0.000	0.000	0.000
132	A	72	VAL	0	0.009	-0.100	7.470	0.206	0.206	0.000	0.000	0.000	0.000
133	A	72	VAL	0	-0.084	0.100	6.450	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	73	PRO	0	-0.009	-0.131	8.334	0.204	0.204	0.000	0.000	0.000	0.000
135	A	74	ILE	0	0.093	0.009	6.581	-0.337	-0.337	0.000	0.000	0.000	0.000
136	A	74	ILE	0	-0.068	0.102	6.680	0.025	0.025	0.000	0.000	0.000	0.000
137	A	75	PHE	0	0.081	-0.076	7.135	-0.087	-0.087	0.000	0.000	0.000	0.000
138	A	75	PHE	0	-0.089	0.073	11.101	0.018	0.018	0.000	0.000	0.000	0.000
139	A	76	VAL	0	0.012	-0.128	9.200	0.050	0.050	0.000	0.000	0.000	0.000
140	A	76	VAL	0	-0.022	0.137	9.359	0.014	0.014	0.000	0.000	0.000	0.000
141	A	77	LYS	0	0.065	-0.067	7.272	-0.367	-0.367	0.000	0.000	0.000	0.000
142	A	77	LYS	1	0.753	0.987	8.027	0.640	0.640	0.000	0.000	0.000	0.000
143	A	78	VAL	0	0.060	-0.129	6.750	0.350	0.350	0.000	0.000	0.000	0.000
144	A	78	VAL	0	-0.018	0.135	7.842	0.026	0.026	0.000	0.000	0.000	0.000
145	A	79	ASP	0	0.176	-0.061	5.574	-0.982	-0.982	0.000	0.000	0.000	0.000
146	A	79	ASP	-1	-0.986	-0.817	7.575	-0.884	-0.884	0.000	0.000	0.000	0.000
147	A	80	VAL	0	0.068	-0.123	5.489	0.619	0.619	0.000	0.000	0.000	0.000
148	A	80	VAL	0	-0.083	0.109	5.056	0.029	0.029	0.000	0.000	0.000	0.000
149	A	81	ASP	0	0.154	-0.074	6.062	0.302	0.302	0.000	0.000	0.000	0.000
150	A	81	ASP	-1	-0.955	-0.842	5.462	-0.822	-0.822	0.000	0.000	0.000	0.000
151	A	82	LYS	0	0.149	-0.065	7.862	0.183	0.183	0.000	0.000	0.000	0.000
152	A	82	LYS	1	0.714	0.994	9.814	0.648	0.648	0.000	0.000	0.000	0.000
153	A	83	LEU	0	0.072	-0.108	9.908	0.150	0.150	0.000	0.000	0.000	0.000
154	A	83	LEU	0	-0.096	0.098	10.409	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	84	ILE	0	0.091	-0.094	10.504	0.097	0.097	0.000	0.000	0.000	0.000
156	A	84	ILE	0	-0.097	0.100	8.821	0.011	0.011	0.000	0.000	0.000	0.000
157	A	85	ASP	0	0.075	-0.107	12.038	0.084	0.084	0.000	0.000	0.000	0.000
158	A	85	ASP	-1	-0.921	-0.815	12.317	-0.349	-0.349	0.000	0.000	0.000	0.000
159	A	86	GLU	0	0.030	-0.130	14.087	0.061	0.061	0.000	0.000	0.000	0.000
160	A	86	GLU	-1	-0.931	-0.817	14.863	-0.429	-0.429	0.000	0.000	0.000	0.000
161	A	87	ALA	0	0.112	-0.072	15.258	0.049	0.049	0.000	0.000	0.000	0.000
162	A	87	ALA	0	-0.070	0.111	15.191	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	88	VAL	0	0.050	-0.089	16.133	0.035	0.035	0.000	0.000	0.000	0.000
164	A	88	VAL	0	-0.107	0.087	15.666	0.004	0.004	0.000	0.000	0.000	0.000
165	A	89	GLU	0	0.097	-0.106	17.816	0.031	0.031	0.000	0.000	0.000	0.000
166	A	89	GLU	-1	-0.990	-0.861	17.919	-0.169	-0.169	0.000	0.000	0.000	0.000
167	A	90	ARG	0	0.074	-0.108	19.699	0.027	0.027	0.000	0.000	0.000	0.000
168	A	90	ARG	1	0.754	1.016	20.185	0.181	0.181	0.000	0.000	0.000	0.000
169	A	91	ALA	0	0.145	-0.095	20.522	0.017	0.017	0.000	0.000	0.000	0.000
170	A	91	ALA	0	-0.066	0.116	20.563	0.000	0.000	0.000	0.000	0.000	0.000
171	A	92	TYR	0	0.036	-0.130	21.917	0.017	0.017	0.000	0.000	0.000	0.000
172	A	92	TYR	0	-0.085	0.089	20.171	0.006	0.006	0.000	0.000	0.000	0.000
173	A	93	GLU	0	0.118	-0.079	23.843	0.016	0.016	0.000	0.000	0.000	0.000
174	A	93	GLU	-1	-0.909	-0.778	24.594	-0.144	-0.144	0.000	0.000	0.000	0.000
175	A	94	ILE	0	0.013	-0.115	25.273	0.012	0.012	0.000	0.000	0.000	0.000
176	A	94	ILE	0	-0.054	0.112	24.766	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	95	VAL	0	0.124	-0.091	26.193	0.008	0.008	0.000	0.000	0.000	0.000
178	A	95	VAL	0	-0.087	0.103	25.588	0.001	0.001	0.000	0.000	0.000	0.000
179	A	96	GLU	0	0.148	-0.082	27.825	0.009	0.009	0.000	0.000	0.000	0.000
180	A	96	GLU	-1	-0.934	-0.809	28.628	-0.069	-0.069	0.000	0.000	0.000	0.000
181	A	97	ARG	0	-0.002	-0.124	29.669	0.007	0.007	0.000	0.000	0.000	0.000
182	A	97	ARG	1	0.715	0.967	28.708	0.107	0.107	0.000	0.000	0.000	0.000
183	A	98	LYS	0	0.124	-0.073	31.006	0.005	0.005	0.000	0.000	0.000	0.000
184	A	98	LYS	1	0.772	1.038	31.095	0.059	0.059	0.000	0.000	0.000	0.000
185	A	99	LEU	0	0.035	-0.110	31.965	0.005	0.005	0.000	0.000	0.000	0.000
186	A	99	LEU	0	-0.046	0.097	30.239	0.001	0.001	0.000	0.000	0.000	0.000
187	A	100	ARG	0	0.139	-0.058	33.642	0.006	0.006	0.000	0.000	0.000	0.000
188	A	100	ARG	1	0.733	0.972	32.111	0.071	0.071	0.000	0.000	0.000	0.000
189	A	101	GLU	0	0.081	-0.097	35.499	0.004	0.004	0.000	0.000	0.000	0.000
190	A	101	GLU	-1	-0.968	-0.825	35.352	-0.062	-0.062	0.000	0.000	0.000	0.000
191	A	102	ILE	0	0.119	-0.080	36.519	0.003	0.003	0.000	0.000	0.000	0.000
192	A	102	ILE	0	-0.075	0.096	34.779	0.000	0.000	0.000	0.000	0.000	0.000
193	A	103	ALA	0	0.113	-0.088	37.869	0.004	0.004	0.000	0.000	0.000	0.000
194	A	103	ALA	0	-0.092	0.097	38.193	0.000	0.000	0.000	0.000	0.000	0.000
195	A	104	ASN	0	-0.057	-0.146	39.753	0.003	0.003	0.000	0.000	0.000	0.000
196	A	104	ASN	0	-0.160	0.048	40.446	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	105	GLU	0	-0.178	-0.179	41.256	0.005	0.005	0.000	0.000	0.000	0.000
198	A	105	GLU	-1	-0.908	-0.934	40.261	-0.042	-0.042	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)