FMO DATABASE

FMODB ID: 169GZ

Calculation Name: 3C1D-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3C1D

Chain ID: A

ChEMBL ID:

UniProt ID: P66000

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	OptHSide
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	274
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1277145.525259
FMO2-HF: Nuclear repulsion	1219222.269597
FMO2-HF: Total energy	-57923.255662
FMO2-MP2: Total energy	-58093.790566

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:8:GLY)

Summations of interaction energy for fragment #1(A:8: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.
0.92	3.278	4.096	-2.606	-3.848	0.012

Interaction energy analysis for fragmet #1(A:8:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.093 / q_NPA : 0.044

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	10	ALA	0	0.025	-0.006	3.818	-0.223	1.112	-0.002	-0.676	-0.658	0.002
4	A	10	ALA	0	-0.011	0.122	4.930	0.299	0.299	0.000	0.000	0.000	0.000
5	A	11	TYR	0	0.141	-0.059	2.970	2.592	1.716	0.078	1.081	-0.283	-0.001
6	A	11	TYR	0	-0.099	0.085	2.092	-0.708	-0.338	2.669	-1.672	-1.366	0.007
7	A	12	ALA	0	0.146	-0.087	3.900	1.654	1.946	0.000	-0.105	-0.187	0.000
8	A	12	ALA	0	-0.088	0.106	4.382	-0.099	-0.072	-0.001	-0.010	-0.016	0.000
9	A	13	ARG	0	0.113	-0.070	5.511	0.988	0.988	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.845	1.040	7.658	2.175	2.175	0.000	0.000	0.000	0.000
11	A	14	LEU	0	0.022	-0.123	7.567	0.513	0.513	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.071	0.107	7.624	0.046	0.046	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.124	-0.076	7.875	0.443	0.443	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.061	0.113	7.554	-0.057	-0.057	0.000	0.000	0.000	0.000
15	A	16	ASP	0	0.064	-0.083	9.346	0.322	0.322	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.891	-0.792	10.862	-0.997	-0.997	0.000	0.000	0.000	0.000
17	A	17	ARG	0	0.034	-0.112	11.587	0.199	0.199	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.823	1.012	12.404	0.805	0.805	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.069	-0.082	12.469	0.149	0.149	0.000	0.000	0.000	0.000
20	A	18	ALA	0	-0.039	0.109	12.461	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	19	VAL	0	0.098	-0.105	13.415	0.125	0.125	0.000	0.000	0.000	0.000
22	A	19	VAL	0	-0.075	0.116	12.819	0.004	0.004	0.000	0.000	0.000	0.000
23	A	20	ARG	0	0.089	-0.070	15.195	0.094	0.094	0.000	0.000	0.000	0.000
24	A	20	ARG	1	0.746	0.967	14.553	0.773	0.773	0.000	0.000	0.000	0.000
25	A	21	ILE	0	0.018	-0.100	17.158	0.058	0.058	0.000	0.000	0.000	0.000
26	A	21	ILE	0	-0.098	0.063	16.367	0.010	0.010	0.000	0.000	0.000	0.000
27	A	22	LEU	0	0.006	-0.131	17.973	0.051	0.051	0.000	0.000	0.000	0.000
28	A	22	LEU	0	-0.065	0.103	16.237	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	23	ALA	0	0.115	-0.093	19.159	0.047	0.047	0.000	0.000	0.000	0.000
30	A	23	ALA	0	-0.084	0.104	19.230	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	24	VAL	0	0.045	-0.083	20.791	0.028	0.028	0.000	0.000	0.000	0.000
32	A	24	VAL	0	-0.134	0.072	22.106	0.005	0.005	0.000	0.000	0.000	0.000
33	A	25	ARG	0	0.056	-0.071	23.335	0.026	0.026	0.000	0.000	0.000	0.000
34	A	25	ARG	1	0.858	1.013	24.923	0.194	0.194	0.000	0.000	0.000	0.000
35	A	26	ASP	0	0.128	-0.064	23.414	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	26	ASP	-1	-0.922	-0.803	25.054	-0.152	-0.152	0.000	0.000	0.000	0.000
37	A	27	HIS	0	-0.009	-0.123	22.152	0.011	0.011	0.000	0.000	0.000	0.000
38	A	27	HIS	0	-0.030	0.113	21.240	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	28	SER	0	0.145	-0.022	22.589	0.000	0.000	0.000	0.000	0.000	0.000
40	A	28	SER	0	-0.065	0.026	24.111	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	29	GLU	0	0.149	-0.101	19.370	-0.038	-0.038	0.000	0.000	0.000	0.000
42	A	29	GLU	-1	-0.841	-0.738	17.717	-0.132	-0.132	0.000	0.000	0.000	0.000
43	A	30	GLN	0	0.051	-0.099	19.262	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	30	GLN	0	-0.069	0.115	20.616	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	31	GLU	0	0.053	-0.132	21.202	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	31	GLU	-1	-0.910	-0.806	23.127	-0.175	-0.175	0.000	0.000	0.000	0.000
47	A	32	LEU	0	0.111	-0.093	18.194	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	32	LEU	0	-0.073	0.127	14.774	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	33	ARG	0	0.041	-0.122	16.625	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	33	ARG	1	0.654	0.910	14.925	0.188	0.188	0.000	0.000	0.000	0.000
51	A	34	ARG	0	0.114	-0.067	17.698	-0.041	-0.041	0.000	0.000	0.000	0.000
52	A	34	ARG	1	0.771	0.995	21.938	0.178	0.178	0.000	0.000	0.000	0.000
53	A	35	LYS	0	0.054	-0.099	19.423	0.002	0.002	0.000	0.000	0.000	0.000
54	A	35	LYS	1	0.782	1.015	19.191	0.298	0.298	0.000	0.000	0.000	0.000
55	A	36	LEU	0	0.038	-0.112	14.691	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	36	LEU	0	-0.082	0.094	12.276	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	37	ALA	0	0.095	-0.098	15.311	-0.100	-0.100	0.000	0.000	0.000	0.000
58	A	37	ALA	0	-0.075	0.111	17.533	0.013	0.013	0.000	0.000	0.000	0.000
59	A	38	ALA	0	0.038	-0.093	17.444	0.018	0.018	0.000	0.000	0.000	0.000
60	A	38	ALA	0	-0.077	0.099	20.284	0.006	0.006	0.000	0.000	0.000	0.000
61	A	39	PRO	0	-0.057	-0.113	18.326	-0.078	-0.078	0.000	0.000	0.000	0.000
62	A	51	ALA	0	0.143	0.006	7.683	-0.145	-0.145	0.000	0.000	0.000	0.000
63	A	51	ALA	0	-0.092	0.098	8.466	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	52	THR	0	-0.102	-0.139	7.577	0.152	0.152	0.000	0.000	0.000	0.000
65	A	52	THR	0	-0.032	0.049	6.941	0.182	0.182	0.000	0.000	0.000	0.000
66	A	53	ALA	0	0.165	-0.074	9.081	-0.183	-0.183	0.000	0.000	0.000	0.000
67	A	53	ALA	0	-0.049	0.118	12.429	0.017	0.017	0.000	0.000	0.000	0.000
68	A	54	GLU	0	0.094	-0.121	8.528	-0.166	-0.166	0.000	0.000	0.000	0.000
69	A	54	GLU	-1	-0.916	-0.807	6.575	1.902	1.902	0.000	0.000	0.000	0.000
70	A	55	ASP	0	-0.013	-0.102	5.636	0.260	0.260	0.000	0.000	0.000	0.000
71	A	55	ASP	-1	-0.834	-0.813	3.830	-2.809	-2.614	0.001	-0.103	-0.093	-0.001
72	A	56	TYR	0	0.101	-0.065	6.424	-0.218	-0.218	0.000	0.000	0.000	0.000
73	A	56	TYR	0	-0.071	0.085	10.888	-0.057	-0.057	0.000	0.000	0.000	0.000
74	A	57	GLU	0	0.095	-0.109	9.818	-0.073	-0.073	0.000	0.000	0.000	0.000
75	A	57	GLU	-1	-0.859	-0.743	10.860	-0.132	-0.132	0.000	0.000	0.000	0.000
76	A	58	ARG	0	0.128	-0.073	7.171	0.043	0.043	0.000	0.000	0.000	0.000
77	A	58	ARG	1	0.772	1.013	2.383	-7.730	-6.715	1.351	-1.121	-1.245	0.005
78	A	59	VAL	0	0.045	-0.102	8.518	0.056	0.056	0.000	0.000	0.000	0.000
79	A	59	VAL	0	-0.088	0.110	7.186	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	60	ILE	0	0.063	-0.090	9.411	0.019	0.019	0.000	0.000	0.000	0.000
81	A	60	ILE	0	-0.072	0.104	12.794	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	61	ALA	0	0.124	-0.091	12.028	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	61	ALA	0	-0.062	0.106	11.469	0.026	0.026	0.000	0.000	0.000	0.000
84	A	62	TRP	0	0.135	-0.052	10.773	0.082	0.082	0.000	0.000	0.000	0.000
85	A	62	TRP	0	-0.114	0.062	9.777	-0.082	-0.082	0.000	0.000	0.000	0.000
86	A	63	CYS	0	0.101	-0.106	12.072	0.028	0.028	0.000	0.000	0.000	0.000
87	A	63	CYS	0	-0.152	0.058	12.723	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	64	HIS	0	0.032	-0.105	14.781	0.000	0.000	0.000	0.000	0.000	0.000
89	A	64	HIS	0	-0.131	0.054	16.384	0.005	0.005	0.000	0.000	0.000	0.000
90	A	65	GLU	0	0.120	-0.098	15.498	0.007	0.007	0.000	0.000	0.000	0.000
91	A	65	GLU	-1	-0.973	-0.815	13.501	0.047	0.047	0.000	0.000	0.000	0.000
92	A	66	HIS	0	-0.050	-0.101	15.935	0.030	0.030	0.000	0.000	0.000	0.000
93	A	66	HIS	1	0.700	0.982	13.338	0.092	0.092	0.000	0.000	0.000	0.000
94	A	67	GLY	0	0.098	-0.080	17.141	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	68	TYR	0	0.093	0.026	17.666	0.021	0.021	0.000	0.000	0.000	0.000
96	A	68	TYR	0	-0.087	0.069	16.578	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	69	LEU	0	0.033	-0.131	18.762	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	69	LEU	0	-0.048	0.110	16.503	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	70	ASP	0	0.152	-0.104	19.893	0.013	0.013	0.000	0.000	0.000	0.000
100	A	70	ASP	-1	-0.878	-0.769	22.819	-0.073	-0.073	0.000	0.000	0.000	0.000
101	A	71	ASP	0	0.097	-0.096	22.902	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	71	ASP	-1	-0.912	-0.809	22.892	-0.130	-0.130	0.000	0.000	0.000	0.000
103	A	72	SER	0	0.033	-0.081	24.916	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	72	SER	0	-0.051	0.047	26.645	0.006	0.006	0.000	0.000	0.000	0.000
105	A	73	ARG	0	0.141	-0.104	26.789	0.006	0.006	0.000	0.000	0.000	0.000
106	A	73	ARG	1	0.709	1.003	22.549	0.147	0.147	0.000	0.000	0.000	0.000
107	A	74	PHE	0	0.066	-0.099	26.617	0.002	0.002	0.000	0.000	0.000	0.000
108	A	74	PHE	0	-0.128	0.080	25.638	0.000	0.000	0.000	0.000	0.000	0.000
109	A	75	VAL	0	0.008	-0.131	27.780	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	75	VAL	0	-0.059	0.116	29.565	0.000	0.000	0.000	0.000	0.000	0.000
111	A	76	ALA	0	0.146	-0.081	30.527	0.002	0.002	0.000	0.000	0.000	0.000
112	A	76	ALA	0	-0.036	0.126	31.972	0.001	0.001	0.000	0.000	0.000	0.000
113	A	77	ARG	0	0.006	-0.121	31.476	0.006	0.006	0.000	0.000	0.000	0.000
114	A	77	ARG	1	0.828	1.026	27.622	0.115	0.115	0.000	0.000	0.000	0.000
115	A	78	PHE	0	0.068	-0.085	31.885	0.001	0.001	0.000	0.000	0.000	0.000
116	A	78	PHE	0	-0.087	0.079	31.219	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	79	ILE	0	0.073	-0.111	33.197	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	79	ILE	0	-0.025	0.138	34.641	0.000	0.000	0.000	0.000	0.000	0.000
119	A	80	ALA	0	0.187	-0.042	36.098	0.003	0.003	0.000	0.000	0.000	0.000
120	A	80	ALA	0	-0.073	0.108	36.322	0.000	0.000	0.000	0.000	0.000	0.000
121	A	81	SER	0	0.020	-0.072	36.088	0.004	0.004	0.000	0.000	0.000	0.000
122	A	81	SER	0	-0.075	0.038	35.505	0.000	0.000	0.000	0.000	0.000	0.000
123	A	82	ARG	0	-0.064	-0.156	36.974	0.001	0.001	0.000	0.000	0.000	0.000
124	A	82	ARG	1	0.755	0.986	35.540	0.084	0.084	0.000	0.000	0.000	0.000
125	A	83	SER	0	0.081	-0.071	38.598	0.000	0.000	0.000	0.000	0.000	0.000
126	A	83	SER	0	0.001	0.091	39.844	0.001	0.001	0.000	0.000	0.000	0.000
127	A	84	ARG	0	0.083	-0.087	40.858	0.004	0.004	0.000	0.000	0.000	0.000
128	A	84	ARG	1	0.793	1.042	37.103	0.073	0.073	0.000	0.000	0.000	0.000
129	A	85	LYS	0	0.016	-0.088	41.475	0.002	0.002	0.000	0.000	0.000	0.000
130	A	85	LYS	1	0.825	1.030	37.272	0.094	0.094	0.000	0.000	0.000	0.000
131	A	86	GLY	0	0.013	-0.092	42.743	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	87	TYR	0	0.056	0.023	41.745	0.002	0.002	0.000	0.000	0.000	0.000
133	A	87	TYR	0	-0.098	0.073	41.022	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	88	GLY	0	0.109	-0.065	42.903	0.001	0.001	0.000	0.000	0.000	0.000
135	A	89	PRO	0	0.053	-0.002	40.755	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	90	ALA	0	0.108	-0.005	40.005	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	90	ALA	0	-0.057	0.125	43.073	0.000	0.000	0.000	0.000	0.000	0.000
138	A	91	ARG	0	0.055	-0.112	40.072	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	91	ARG	1	0.803	1.049	39.403	0.070	0.070	0.000	0.000	0.000	0.000
140	A	92	ILE	0	0.116	-0.079	37.200	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	92	ILE	0	-0.101	0.100	36.201	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	93	ARG	0	0.061	-0.105	35.504	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	93	ARG	1	0.787	0.989	36.972	0.037	0.037	0.000	0.000	0.000	0.000
144	A	94	GLN	0	0.128	-0.067	34.784	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	94	GLN	0	-0.099	0.089	36.532	0.000	0.000	0.000	0.000	0.000	0.000
146	A	95	GLU	0	0.082	-0.099	33.986	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	95	GLU	-1	-0.877	-0.771	34.142	-0.084	-0.084	0.000	0.000	0.000	0.000
148	A	96	LEU	0	0.064	-0.124	31.181	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	96	LEU	0	-0.072	0.106	30.959	0.000	0.000	0.000	0.000	0.000	0.000
150	A	97	ASN	0	0.169	-0.053	29.929	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	97	ASN	0	-0.138	0.073	32.080	0.006	0.006	0.000	0.000	0.000	0.000
152	A	98	GLN	0	0.072	-0.099	29.534	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	98	GLN	0	-0.084	0.101	30.977	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	99	LYS	0	-0.007	-0.124	27.347	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	99	LYS	1	0.783	1.033	27.413	0.144	0.144	0.000	0.000	0.000	0.000
156	A	100	GLY	0	-0.012	-0.110	25.365	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	101	ILE	0	0.096	0.020	25.386	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	101	ILE	0	-0.127	0.101	25.891	0.000	0.000	0.000	0.000	0.000	0.000
159	A	102	SER	0	0.043	-0.066	27.176	0.001	0.001	0.000	0.000	0.000	0.000
160	A	102	SER	0	-0.032	0.060	26.881	0.000	0.000	0.000	0.000	0.000	0.000
161	A	103	ARG	0	0.153	-0.065	28.611	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	103	ARG	1	0.829	1.022	33.227	0.026	0.026	0.000	0.000	0.000	0.000
163	A	104	GLU	0	0.010	-0.149	31.080	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	104	GLU	-1	-0.866	-0.784	28.736	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	105	ALA	0	0.128	-0.078	29.115	0.006	0.006	0.000	0.000	0.000	0.000
166	A	105	ALA	0	-0.065	0.111	28.327	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	106	THR	0	0.035	-0.080	30.486	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	106	THR	0	-0.076	0.043	31.604	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	107	GLU	0	0.050	-0.095	33.168	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	107	GLU	-1	-0.864	-0.754	35.740	-0.030	-0.030	0.000	0.000	0.000	0.000
171	A	108	LYS	0	0.098	-0.076	33.968	0.001	0.001	0.000	0.000	0.000	0.000
172	A	108	LYS	1	0.738	0.981	31.351	0.020	0.020	0.000	0.000	0.000	0.000
173	A	109	ALA	0	0.149	-0.062	33.834	0.004	0.004	0.000	0.000	0.000	0.000
174	A	109	ALA	0	-0.076	0.083	32.880	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	110	MET	0	0.044	-0.099	34.953	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	110	MET	0	-0.144	0.052	36.887	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	111	ARG	0	0.086	-0.102	38.179	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	111	ARG	1	0.830	1.059	38.837	0.016	0.016	0.000	0.000	0.000	0.000
179	A	112	GLU	0	0.119	-0.079	37.403	0.002	0.002	0.000	0.000	0.000	0.000
180	A	112	GLU	-1	-0.930	-0.794	34.813	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	113	ALA	0	0.083	-0.065	38.799	0.001	0.001	0.000	0.000	0.000	0.000
182	A	113	ALA	0	-0.138	0.045	38.172	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	114	ASP	0	0.040	-0.133	39.776	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	114	ASP	-1	-0.981	-0.825	43.024	-0.022	-0.022	0.000	0.000	0.000	0.000
185	A	115	ILE	0	0.068	-0.088	42.891	0.001	0.001	0.000	0.000	0.000	0.000
186	A	115	ILE	0	-0.138	0.043	40.340	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	116	ASP	0	0.139	-0.100	44.337	0.001	0.001	0.000	0.000	0.000	0.000
188	A	116	ASP	-1	-0.923	-0.792	49.086	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	117	TRP	0	-0.001	-0.141	46.670	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	117	TRP	0	-0.056	0.098	40.417	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	118	ALA	0	0.161	-0.088	47.412	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	118	ALA	0	-0.034	0.141	51.752	0.001	0.001	0.000	0.000	0.000	0.000
193	A	119	ALA	0	0.078	-0.125	50.791	0.000	0.000	0.000	0.000	0.000	0.000
194	A	119	ALA	0	-0.065	0.130	50.599	0.000	0.000	0.000	0.000	0.000	0.000
195	A	120	LEU	0	0.013	-0.129	47.585	0.000	0.000	0.000	0.000	0.000	0.000
196	A	120	LEU	0	-0.089	0.091	44.916	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	121	ALA	0	0.085	-0.095	49.110	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	121	ALA	0	-0.057	0.103	49.667	0.000	0.000	0.000	0.000	0.000	0.000
199	A	122	ARG	0	0.136	-0.102	50.517	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	122	ARG	1	0.736	0.990	54.347	0.030	0.030	0.000	0.000	0.000	0.000
201	A	123	ASP	0	0.020	-0.086	51.825	0.001	0.001	0.000	0.000	0.000	0.000
202	A	123	ASP	-1	-0.873	-0.793	50.272	-0.046	-0.046	0.000	0.000	0.000	0.000
203	A	124	GLN	0	0.064	-0.101	50.216	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	124	GLN	0	-0.079	0.089	48.084	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	125	ALA	0	0.037	-0.105	51.386	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	125	ALA	0	-0.035	0.102	54.397	0.000	0.000	0.000	0.000	0.000	0.000
207	A	126	THR	0	0.057	-0.089	54.650	0.000	0.000	0.000	0.000	0.000	0.000
208	A	126	THR	0	-0.051	0.077	56.186	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	127	ARG	0	0.054	-0.084	53.481	0.001	0.001	0.000	0.000	0.000	0.000
210	A	127	ARG	1	0.733	0.989	48.415	0.049	0.049	0.000	0.000	0.000	0.000
211	A	128	LYS	0	0.055	-0.065	54.505	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	128	LYS	1	0.796	1.031	52.805	0.046	0.046	0.000	0.000	0.000	0.000
213	A	129	TYR	0	-0.051	-0.126	55.460	0.000	0.000	0.000	0.000	0.000	0.000
214	A	129	TYR	0	-0.122	0.052	54.829	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	130	GLY	0	0.122	-0.066	58.635	0.001	0.001	0.000	0.000	0.000	0.000
216	A	131	GLU	0	0.159	-0.002	60.417	0.000	0.000	0.000	0.000	0.000	0.000
217	A	131	GLU	-1	-0.876	-0.760	59.734	-0.030	-0.030	0.000	0.000	0.000	0.000
218	A	132	PRO	0	-0.028	-0.116	61.978	0.000	0.000	0.000	0.000	0.000	0.000
219	A	133	LEU	0	0.075	-0.001	61.024	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	133	LEU	0	-0.094	0.100	57.776	0.000	0.000	0.000	0.000	0.000	0.000
221	A	134	PRO	0	-0.023	-0.083	61.072	0.001	0.001	0.000	0.000	0.000	0.000
222	A	135	THR	0	-0.011	-0.005	63.060	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	135	THR	0	-0.012	0.084	64.893	0.000	0.000	0.000	0.000	0.000	0.000
224	A	136	VAL	0	0.135	-0.067	65.523	0.001	0.001	0.000	0.000	0.000	0.000
225	A	136	VAL	0	-0.071	0.134	66.330	0.000	0.000	0.000	0.000	0.000	0.000
226	A	137	PHE	0	0.139	-0.083	65.063	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	137	PHE	0	-0.075	0.102	64.106	0.000	0.000	0.000	0.000	0.000	0.000
228	A	138	SER	0	0.066	-0.082	63.679	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	138	SER	0	-0.016	0.068	65.089	0.000	0.000	0.000	0.000	0.000	0.000
230	A	139	GLU	0	0.015	-0.147	62.280	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	139	GLU	-1	-0.941	-0.818	62.761	-0.029	-0.029	0.000	0.000	0.000	0.000
232	A	140	LYS	0	0.113	-0.090	60.545	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	140	LYS	1	0.868	1.098	60.097	0.025	0.025	0.000	0.000	0.000	0.000
234	A	141	VAL	0	0.114	-0.107	58.975	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	141	VAL	0	-0.069	0.126	59.112	0.000	0.000	0.000	0.000	0.000	0.000
236	A	142	LYS	0	0.073	-0.113	57.508	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	142	LYS	1	0.882	1.073	58.223	0.034	0.034	0.000	0.000	0.000	0.000
238	A	143	ILE	0	0.030	-0.113	55.900	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	143	ILE	0	-0.045	0.117	56.080	0.000	0.000	0.000	0.000	0.000	0.000
240	A	144	GLN	0	0.080	-0.100	54.524	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	144	GLN	0	-0.056	0.107	55.466	0.001	0.001	0.000	0.000	0.000	0.000
242	A	145	ARG	0	0.121	-0.061	53.066	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	145	ARG	1	0.852	1.060	51.745	0.043	0.043	0.000	0.000	0.000	0.000
244	A	146	PHE	0	0.023	-0.102	51.426	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	146	PHE	0	-0.095	0.069	50.026	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	147	LEU	0	0.043	-0.114	49.775	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	147	LEU	0	-0.026	0.127	50.818	0.000	0.000	0.000	0.000	0.000	0.000
248	A	148	LEU	0	0.141	-0.084	48.496	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	148	LEU	0	-0.079	0.097	49.819	0.000	0.000	0.000	0.000	0.000	0.000
250	A	149	TYR	0	0.049	-0.089	47.220	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	149	TYR	0	-0.134	0.064	47.714	0.000	0.000	0.000	0.000	0.000	0.000
252	A	150	ARG	0	-0.021	-0.147	45.295	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	150	ARG	1	0.774	1.029	45.490	0.058	0.058	0.000	0.000	0.000	0.000
254	A	151	GLY	0	0.012	-0.106	43.557	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	152	TYR	0	0.057	0.021	44.577	0.000	0.000	0.000	0.000	0.000	0.000
256	A	152	TYR	0	-0.083	0.091	45.820	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	153	LEU	0	0.051	-0.135	47.149	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	153	LEU	0	-0.076	0.109	44.575	0.000	0.000	0.000	0.000	0.000	0.000
259	A	154	MET	0	0.120	-0.084	48.404	0.000	0.000	0.000	0.000	0.000	0.000
260	A	154	MET	0	-0.068	0.092	51.758	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	155	GLU	0	0.029	-0.124	51.111	0.000	0.000	0.000	0.000	0.000	0.000
262	A	155	GLU	-1	-0.907	-0.822	50.259	-0.024	-0.024	0.000	0.000	0.000	0.000
263	A	156	ASP	0	0.043	-0.095	49.769	0.002	0.002	0.000	0.000	0.000	0.000
264	A	156	ASP	-1	-0.863	-0.836	47.430	-0.034	-0.034	0.000	0.000	0.000	0.000
265	A	157	ILE	0	0.127	-0.050	51.039	0.000	0.000	0.000	0.000	0.000	0.000
266	A	157	ILE	0	-0.175	0.050	50.475	0.000	0.000	0.000	0.000	0.000	0.000
267	A	158	GLN	0	0.028	-0.128	53.599	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	158	GLN	0	-0.105	0.089	55.439	0.000	0.000	0.000	0.000	0.000	0.000
269	A	159	ASP	0	0.017	-0.102	55.737	0.001	0.001	0.000	0.000	0.000	0.000
270	A	159	ASP	-1	-0.913	-0.814	55.956	-0.020	-0.020	0.000	0.000	0.000	0.000
271	A	160	ILE	0	0.058	-0.110	56.185	0.001	0.001	0.000	0.000	0.000	0.000
272	A	160	ILE	0	-0.097	0.093	54.053	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	161	TRP	0	-0.089	-0.144	57.083	0.001	0.001	0.000	0.000	0.000	0.000
274	A	161	TRP	0	-0.001	-0.012	57.247	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLY)