FMO DATABASE

FMODB ID: GYVK1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1281720.404097
FMO2-HF: Nuclear repulsion	1223796.993396
FMO2-HF: Total energy	-57923.410701
FMO2-MP2: Total energy	-58093.89832

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.
-4.89	-8.865	17.599	-7.201	-6.42	0.005

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 : 0.090 / q_NPA : 0.057

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	0.002	0.012	3.738	0.826	2.151	0.001	-0.681	-0.643	0.001
4	A	10	ALA	0	-0.026	0.121	4.170	0.309	0.360	-0.001	-0.009	-0.041	0.000
5	A	11	TYR	0	0.148	-0.069	2.885	3.007	1.564	0.090	1.689	-0.336	-0.001
6	A	11	TYR	0	-0.120	0.078	1.853	0.304	0.116	4.629	-2.785	-1.655	0.004
7	A	12	ALA	0	0.134	-0.094	3.500	1.889	2.210	0.001	-0.124	-0.198	0.000
8	A	12	ALA	0	-0.099	0.102	4.580	-0.123	-0.094	-0.001	-0.012	-0.016	0.000
9	A	13	ARG	0	0.111	-0.074	5.345	0.925	1.024	-0.002	-0.005	-0.092	0.000
10	A	13	ARG	1	0.821	1.017	6.959	2.919	2.919	0.000	0.000	0.000	0.000
11	A	14	LEU	0	0.039	-0.118	7.253	0.556	0.556	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.093	0.100	7.103	0.030	0.030	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.136	-0.077	7.427	0.442	0.442	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.078	0.106	7.232	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	16	ASP	0	0.070	-0.073	8.959	0.313	0.313	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.889	-0.788	10.668	-0.970	-0.970	0.000	0.000	0.000	0.000
17	A	17	ARG	0	0.057	-0.089	11.410	0.197	0.197	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.794	0.996	12.183	0.856	0.856	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.101	-0.095	12.016	0.133	0.133	0.000	0.000	0.000	0.000
20	A	18	ALA	0	-0.047	0.106	11.879	0.002	0.002	0.000	0.000	0.000	0.000
21	A	19	VAL	0	0.090	-0.107	12.947	0.116	0.116	0.000	0.000	0.000	0.000
22	A	19	VAL	0	-0.092	0.108	12.449	0.007	0.007	0.000	0.000	0.000	0.000
23	A	20	ARG	0	0.074	-0.081	14.789	0.093	0.093	0.000	0.000	0.000	0.000
24	A	20	ARG	1	0.740	0.955	14.556	0.727	0.727	0.000	0.000	0.000	0.000
25	A	21	ILE	0	0.023	-0.092	16.561	0.049	0.049	0.000	0.000	0.000	0.000
26	A	21	ILE	0	-0.099	0.062	15.733	0.008	0.008	0.000	0.000	0.000	0.000
27	A	22	LEU	0	0.020	-0.129	17.451	0.042	0.042	0.000	0.000	0.000	0.000
28	A	22	LEU	0	-0.076	0.105	15.656	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	23	ALA	0	0.115	-0.095	18.730	0.047	0.047	0.000	0.000	0.000	0.000
30	A	23	ALA	0	-0.076	0.109	18.977	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	24	VAL	0	0.051	-0.096	20.501	0.025	0.025	0.000	0.000	0.000	0.000
32	A	24	VAL	0	-0.123	0.081	21.596	0.003	0.003	0.000	0.000	0.000	0.000
33	A	25	ARG	0	0.012	-0.082	22.726	0.022	0.022	0.000	0.000	0.000	0.000
34	A	25	ARG	1	0.863	1.016	24.081	0.170	0.170	0.000	0.000	0.000	0.000
35	A	26	ASP	0	0.156	-0.043	22.658	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	26	ASP	-1	-0.884	-0.796	24.767	-0.097	-0.097	0.000	0.000	0.000	0.000
37	A	27	HIS	0	-0.043	-0.139	21.746	0.000	0.000	0.000	0.000	0.000	0.000
38	A	27	HIS	0	-0.014	0.114	20.859	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	28	SER	0	0.127	-0.020	22.340	0.011	0.011	0.000	0.000	0.000	0.000
40	A	28	SER	0	-0.066	0.034	23.558	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	29	GLU	0	0.172	-0.104	18.801	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	29	GLU	-1	-0.857	-0.742	17.284	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	30	GLN	0	0.031	-0.113	18.701	-0.044	-0.044	0.000	0.000	0.000	0.000
44	A	30	GLN	0	-0.043	0.123	20.369	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	31	GLU	0	0.038	-0.129	21.018	-0.024	-0.024	0.000	0.000	0.000	0.000
46	A	31	GLU	-1	-0.899	-0.802	22.561	-0.158	-0.158	0.000	0.000	0.000	0.000
47	A	32	LEU	0	0.113	-0.086	17.761	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	32	LEU	0	-0.079	0.126	14.303	0.000	0.000	0.000	0.000	0.000	0.000
49	A	33	ARG	0	0.063	-0.130	16.159	-0.078	-0.078	0.000	0.000	0.000	0.000
50	A	33	ARG	1	0.643	0.910	14.637	0.149	0.149	0.000	0.000	0.000	0.000
51	A	34	ARG	0	0.102	-0.064	17.237	-0.056	-0.056	0.000	0.000	0.000	0.000
52	A	34	ARG	1	0.771	0.997	21.507	0.177	0.177	0.000	0.000	0.000	0.000
53	A	35	LYS	0	0.050	-0.101	19.072	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	35	LYS	1	0.788	1.010	18.817	0.288	0.288	0.000	0.000	0.000	0.000
55	A	36	LEU	0	0.050	-0.103	14.356	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	36	LEU	0	-0.093	0.088	11.908	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	37	ALA	0	0.121	-0.076	15.152	-0.116	-0.116	0.000	0.000	0.000	0.000
58	A	37	ALA	0	-0.078	0.106	17.169	0.015	0.015	0.000	0.000	0.000	0.000
59	A	38	ALA	0	0.059	-0.087	17.007	0.003	0.003	0.000	0.000	0.000	0.000
60	A	38	ALA	0	-0.081	0.100	19.943	0.008	0.008	0.000	0.000	0.000	0.000
61	A	39	PRO	0	-0.075	-0.120	17.832	-0.102	-0.102	0.000	0.000	0.000	0.000
62	A	51	ALA	0	0.157	0.006	6.799	-0.224	-0.224	0.000	0.000	0.000	0.000
63	A	51	ALA	0	-0.097	0.098	7.681	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	52	THR	0	-0.056	-0.123	6.528	0.285	0.285	0.000	0.000	0.000	0.000
65	A	52	THR	0	-0.050	0.044	5.779	0.317	0.317	0.000	0.000	0.000	0.000
66	A	53	ALA	0	0.153	-0.079	8.169	-0.231	-0.231	0.000	0.000	0.000	0.000
67	A	53	ALA	0	-0.045	0.120	11.460	0.025	0.025	0.000	0.000	0.000	0.000
68	A	54	GLU	0	0.081	-0.116	7.536	-0.169	-0.169	0.000	0.000	0.000	0.000
69	A	54	GLU	-1	-0.918	-0.799	5.874	2.700	2.700	0.000	0.000	0.000	0.000
70	A	55	ASP	0	-0.003	-0.108	4.795	0.519	0.552	-0.002	-0.004	-0.028	0.000
71	A	55	ASP	-1	-0.814	-0.795	2.864	-7.799	-6.425	0.154	-0.816	-0.712	-0.009
72	A	56	TYR	0	0.100	-0.074	5.526	-0.113	-0.113	0.000	0.000	0.000	0.000
73	A	56	TYR	0	-0.055	0.086	9.845	-0.053	-0.053	0.000	0.000	0.000	0.000
74	A	57	GLU	0	0.104	-0.100	9.164	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	57	GLU	-1	-0.857	-0.742	10.478	-0.094	-0.094	0.000	0.000	0.000	0.000
76	A	58	ARG	0	0.108	-0.079	6.845	0.008	0.008	0.000	0.000	0.000	0.000
77	A	58	ARG	1	0.760	0.991	1.943	-13.082	-18.658	12.730	-4.454	-2.699	0.010
78	A	59	VAL	0	0.043	-0.105	8.217	0.139	0.139	0.000	0.000	0.000	0.000
79	A	59	VAL	0	-0.083	0.115	6.938	-0.031	-0.031	0.000	0.000	0.000	0.000
80	A	60	ILE	0	0.056	-0.093	9.127	0.029	0.029	0.000	0.000	0.000	0.000
81	A	60	ILE	0	-0.075	0.097	12.449	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	61	ALA	0	0.132	-0.084	11.820	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	61	ALA	0	-0.079	0.104	11.133	0.034	0.034	0.000	0.000	0.000	0.000
84	A	62	TRP	0	0.149	-0.057	10.465	0.037	0.037	0.000	0.000	0.000	0.000
85	A	62	TRP	0	-0.110	0.067	9.698	-0.100	-0.100	0.000	0.000	0.000	0.000
86	A	63	CYS	0	0.110	-0.108	11.793	0.006	0.006	0.000	0.000	0.000	0.000
87	A	63	CYS	0	-0.162	0.059	12.103	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	64	HIS	0	0.022	-0.102	14.308	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	64	HIS	0	-0.136	0.057	16.245	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	65	GLU	0	0.107	-0.097	15.014	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	65	GLU	-1	-0.945	-0.805	13.140	0.346	0.346	0.000	0.000	0.000	0.000
92	A	66	HIS	0	-0.054	-0.106	15.998	0.025	0.025	0.000	0.000	0.000	0.000
93	A	66	HIS	1	0.717	0.985	13.323	-0.148	-0.148	0.000	0.000	0.000	0.000
94	A	67	GLY	0	0.085	-0.089	17.189	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	68	TYR	0	0.123	0.035	17.237	0.005	0.005	0.000	0.000	0.000	0.000
96	A	68	TYR	0	-0.088	0.067	16.156	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	69	LEU	0	0.027	-0.130	18.024	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	69	LEU	0	-0.051	0.104	16.013	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	70	ASP	0	0.163	-0.102	19.168	0.024	0.024	0.000	0.000	0.000	0.000
100	A	70	ASP	-1	-0.849	-0.761	22.218	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	71	ASP	0	0.065	-0.099	22.271	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	71	ASP	-1	-0.860	-0.800	21.714	-0.087	-0.087	0.000	0.000	0.000	0.000
103	A	72	SER	0	0.010	-0.087	24.257	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	72	SER	0	-0.056	0.047	25.864	0.006	0.006	0.000	0.000	0.000	0.000
105	A	73	ARG	0	0.162	-0.101	26.133	0.002	0.002	0.000	0.000	0.000	0.000
106	A	73	ARG	1	0.655	0.996	22.123	0.075	0.075	0.000	0.000	0.000	0.000
107	A	74	PHE	0	0.070	-0.103	26.118	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	74	PHE	0	-0.127	0.088	25.167	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	75	VAL	0	0.035	-0.120	27.263	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	75	VAL	0	-0.071	0.119	29.014	0.000	0.000	0.000	0.000	0.000	0.000
111	A	76	ALA	0	0.139	-0.087	30.005	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	76	ALA	0	-0.042	0.123	31.132	0.001	0.001	0.000	0.000	0.000	0.000
113	A	77	ARG	0	0.027	-0.115	30.733	0.003	0.003	0.000	0.000	0.000	0.000
114	A	77	ARG	1	0.812	1.019	27.460	0.069	0.069	0.000	0.000	0.000	0.000
115	A	78	PHE	0	0.071	-0.091	31.219	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	78	PHE	0	-0.108	0.077	30.672	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	79	ILE	0	0.092	-0.111	32.602	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	79	ILE	0	-0.035	0.139	34.116	0.000	0.000	0.000	0.000	0.000	0.000
119	A	80	ALA	0	0.139	-0.072	35.267	0.001	0.001	0.000	0.000	0.000	0.000
120	A	80	ALA	0	-0.046	0.133	35.372	0.000	0.000	0.000	0.000	0.000	0.000
121	A	81	SER	0	-0.015	-0.071	35.233	0.002	0.002	0.000	0.000	0.000	0.000
122	A	81	SER	0	-0.067	0.043	34.568	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	82	ARG	0	-0.055	-0.154	36.509	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	82	ARG	1	0.746	0.983	35.129	0.070	0.070	0.000	0.000	0.000	0.000
125	A	83	SER	0	0.079	-0.061	38.110	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	83	SER	0	-0.016	0.070	39.178	0.001	0.001	0.000	0.000	0.000	0.000
127	A	84	ARG	0	0.070	-0.091	40.605	0.002	0.002	0.000	0.000	0.000	0.000
128	A	84	ARG	1	0.820	1.026	36.850	0.051	0.051	0.000	0.000	0.000	0.000
129	A	85	LYS	0	0.040	-0.070	40.780	0.001	0.001	0.000	0.000	0.000	0.000
130	A	85	LYS	1	0.843	1.045	36.531	0.079	0.079	0.000	0.000	0.000	0.000
131	A	86	GLY	0	0.018	-0.103	42.070	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	87	TYR	0	0.049	0.027	41.493	0.001	0.001	0.000	0.000	0.000	0.000
133	A	87	TYR	0	-0.092	0.071	40.741	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	88	GLY	0	0.108	-0.067	42.701	0.002	0.002	0.000	0.000	0.000	0.000
135	A	89	PRO	0	0.031	-0.006	40.597	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	90	ALA	0	0.096	0.000	39.763	0.000	0.000	0.000	0.000	0.000	0.000
137	A	90	ALA	0	-0.062	0.122	42.471	0.000	0.000	0.000	0.000	0.000	0.000
138	A	91	ARG	0	0.084	-0.113	39.300	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	91	ARG	1	0.778	1.038	39.093	0.063	0.063	0.000	0.000	0.000	0.000
140	A	92	ILE	0	0.111	-0.085	36.715	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	92	ILE	0	-0.110	0.111	35.856	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	93	ARG	0	0.091	-0.111	35.077	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	93	ARG	1	0.768	0.989	36.366	0.021	0.021	0.000	0.000	0.000	0.000
144	A	94	GLN	0	0.128	-0.063	34.362	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	94	GLN	0	-0.107	0.085	36.460	0.000	0.000	0.000	0.000	0.000	0.000
146	A	95	GLU	0	0.056	-0.112	33.674	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	95	GLU	-1	-0.850	-0.755	33.821	-0.074	-0.074	0.000	0.000	0.000	0.000
148	A	96	LEU	0	0.073	-0.113	30.720	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	96	LEU	0	-0.070	0.105	30.457	0.000	0.000	0.000	0.000	0.000	0.000
150	A	97	ASN	0	0.180	-0.067	29.506	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	97	ASN	0	-0.142	0.086	30.885	0.008	0.008	0.000	0.000	0.000	0.000
152	A	98	GLN	0	0.058	-0.113	29.404	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	98	GLN	0	-0.083	0.107	30.977	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	99	LYS	0	0.003	-0.116	27.038	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	99	LYS	1	0.778	1.030	26.989	0.132	0.132	0.000	0.000	0.000	0.000
156	A	100	GLY	0	0.003	-0.100	25.317	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	101	ILE	0	0.086	0.014	25.338	0.003	0.003	0.000	0.000	0.000	0.000
158	A	101	ILE	0	-0.138	0.095	25.476	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	102	SER	0	0.044	-0.080	26.689	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	102	SER	0	-0.053	0.055	26.393	0.002	0.002	0.000	0.000	0.000	0.000
161	A	103	ARG	0	0.170	-0.048	28.122	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	103	ARG	1	0.815	1.008	32.676	0.010	0.010	0.000	0.000	0.000	0.000
163	A	104	GLU	0	0.000	-0.150	30.779	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	104	GLU	-1	-0.820	-0.751	29.050	0.018	0.018	0.000	0.000	0.000	0.000
165	A	105	ALA	0	0.126	-0.082	28.771	0.005	0.005	0.000	0.000	0.000	0.000
166	A	105	ALA	0	-0.069	0.112	28.022	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	106	THR	0	0.049	-0.073	30.175	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	106	THR	0	-0.104	0.026	31.075	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	107	GLU	0	0.046	-0.113	32.782	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	107	GLU	-1	-0.837	-0.739	35.621	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	108	LYS	0	0.089	-0.063	33.479	0.000	0.000	0.000	0.000	0.000	0.000
172	A	108	LYS	1	0.715	0.971	30.626	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	109	ALA	0	0.148	-0.067	33.338	0.003	0.003	0.000	0.000	0.000	0.000
174	A	109	ALA	0	-0.076	0.088	32.425	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	110	MET	0	0.037	-0.114	34.512	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	110	MET	0	-0.124	0.060	36.243	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	111	ARG	0	0.047	-0.101	37.624	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	111	ARG	1	0.839	1.062	38.462	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	112	GLU	0	0.129	-0.087	36.762	0.000	0.000	0.000	0.000	0.000	0.000
180	A	112	GLU	-1	-0.914	-0.786	34.125	0.014	0.014	0.000	0.000	0.000	0.000
181	A	113	ALA	0	0.070	-0.080	38.073	0.002	0.002	0.000	0.000	0.000	0.000
182	A	113	ALA	0	-0.123	0.059	37.464	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	114	ASP	0	0.006	-0.129	39.130	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	114	ASP	-1	-0.980	-0.833	42.693	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	115	ILE	0	0.110	-0.078	42.144	0.001	0.001	0.000	0.000	0.000	0.000
186	A	115	ILE	0	-0.136	0.048	39.666	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	116	ASP	0	0.147	-0.095	43.669	0.001	0.001	0.000	0.000	0.000	0.000
188	A	116	ASP	-1	-0.922	-0.789	48.404	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	117	TRP	0	-0.012	-0.153	45.908	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	117	TRP	0	-0.052	0.106	39.705	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	118	ALA	0	0.174	-0.077	46.609	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	118	ALA	0	-0.040	0.135	50.984	0.000	0.000	0.000	0.000	0.000	0.000
193	A	119	ALA	0	0.084	-0.121	50.291	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	119	ALA	0	-0.074	0.123	49.844	0.000	0.000	0.000	0.000	0.000	0.000
195	A	120	LEU	0	0.004	-0.124	46.835	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	120	LEU	0	-0.093	0.089	44.137	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	121	ALA	0	0.126	-0.090	48.352	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	121	ALA	0	-0.069	0.105	49.223	0.000	0.000	0.000	0.000	0.000	0.000
199	A	122	ARG	0	0.113	-0.110	49.991	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	122	ARG	1	0.705	0.965	53.583	0.021	0.021	0.000	0.000	0.000	0.000
201	A	123	ASP	0	0.049	-0.087	50.852	0.000	0.000	0.000	0.000	0.000	0.000
202	A	123	ASP	-1	-0.895	-0.791	49.355	-0.035	-0.035	0.000	0.000	0.000	0.000
203	A	124	GLN	0	0.048	-0.104	49.474	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	124	GLN	0	-0.079	0.092	47.341	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	125	ALA	0	0.054	-0.099	50.693	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	125	ALA	0	-0.041	0.102	53.938	0.000	0.000	0.000	0.000	0.000	0.000
207	A	126	THR	0	0.056	-0.089	54.069	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	126	THR	0	-0.056	0.071	55.425	0.000	0.000	0.000	0.000	0.000	0.000
209	A	127	ARG	0	0.050	-0.097	52.701	0.001	0.001	0.000	0.000	0.000	0.000
210	A	127	ARG	1	0.748	0.988	48.070	0.038	0.038	0.000	0.000	0.000	0.000
211	A	128	LYS	0	0.034	-0.067	53.907	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	128	LYS	1	0.813	1.038	52.212	0.041	0.041	0.000	0.000	0.000	0.000
213	A	129	TYR	0	-0.038	-0.130	54.967	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	129	TYR	0	-0.151	0.036	54.259	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	130	GLY	0	0.099	-0.069	58.189	0.001	0.001	0.000	0.000	0.000	0.000
216	A	131	GLU	0	0.159	-0.004	59.594	0.000	0.000	0.000	0.000	0.000	0.000
217	A	131	GLU	-1	-0.847	-0.742	59.364	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	132	PRO	0	-0.038	-0.123	61.525	0.000	0.000	0.000	0.000	0.000	0.000
219	A	133	LEU	0	0.071	-0.003	60.433	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	133	LEU	0	-0.094	0.114	57.191	0.000	0.000	0.000	0.000	0.000	0.000
221	A	134	PRO	0	-0.044	-0.102	60.517	0.001	0.001	0.000	0.000	0.000	0.000
222	A	135	THR	0	0.035	0.019	62.382	0.000	0.000	0.000	0.000	0.000	0.000
223	A	135	THR	0	0.000	0.084	64.675	0.000	0.000	0.000	0.000	0.000	0.000
224	A	136	VAL	0	0.102	-0.082	64.973	0.001	0.001	0.000	0.000	0.000	0.000
225	A	136	VAL	0	-0.082	0.134	65.785	0.000	0.000	0.000	0.000	0.000	0.000
226	A	137	PHE	0	0.157	-0.087	64.326	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	137	PHE	0	-0.072	0.109	63.379	0.000	0.000	0.000	0.000	0.000	0.000
228	A	138	SER	0	0.038	-0.110	63.032	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	138	SER	0	-0.026	0.066	65.078	0.000	0.000	0.000	0.000	0.000	0.000
230	A	139	GLU	0	-0.026	-0.112	61.574	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	139	GLU	-1	-0.804	-0.755	61.978	-0.026	-0.026	0.000	0.000	0.000	0.000
232	A	140	LYS	0	0.132	-0.077	59.836	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	140	LYS	1	0.844	1.088	59.369	0.019	0.019	0.000	0.000	0.000	0.000
234	A	141	VAL	0	0.126	-0.103	58.394	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	141	VAL	0	-0.070	0.123	58.464	0.000	0.000	0.000	0.000	0.000	0.000
236	A	142	LYS	0	0.048	-0.127	56.882	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	142	LYS	1	0.758	0.992	57.573	0.029	0.029	0.000	0.000	0.000	0.000
238	A	143	ILE	0	0.063	-0.079	55.330	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	143	ILE	0	-0.065	0.115	55.500	0.000	0.000	0.000	0.000	0.000	0.000
240	A	144	GLN	0	0.097	-0.099	53.875	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	144	GLN	0	-0.064	0.100	54.861	0.001	0.001	0.000	0.000	0.000	0.000
242	A	145	ARG	0	0.115	-0.064	52.423	0.000	0.000	0.000	0.000	0.000	0.000
243	A	145	ARG	1	0.862	1.053	51.549	0.041	0.041	0.000	0.000	0.000	0.000
244	A	146	PHE	0	0.034	-0.101	50.792	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	146	PHE	0	-0.080	0.080	49.269	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	147	LEU	0	0.048	-0.115	49.066	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	147	LEU	0	-0.042	0.121	50.091	0.000	0.000	0.000	0.000	0.000	0.000
248	A	148	LEU	0	0.170	-0.077	47.735	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	148	LEU	0	-0.094	0.100	49.156	0.000	0.000	0.000	0.000	0.000	0.000
250	A	149	TYR	0	0.037	-0.101	46.445	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	149	TYR	0	-0.106	0.081	47.106	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	150	ARG	0	-0.005	-0.146	44.520	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	150	ARG	1	0.782	1.036	44.794	0.050	0.050	0.000	0.000	0.000	0.000
254	A	151	GLY	0	0.004	-0.119	43.038	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	152	TYR	0	0.050	0.018	44.050	0.001	0.001	0.000	0.000	0.000	0.000
256	A	152	TYR	0	-0.078	0.091	45.062	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	153	LEU	0	0.050	-0.132	46.540	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	153	LEU	0	-0.080	0.111	44.304	0.000	0.000	0.000	0.000	0.000	0.000
259	A	154	MET	0	0.121	-0.093	47.930	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	154	MET	0	-0.073	0.093	51.388	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	155	GLU	0	0.035	-0.126	50.695	0.000	0.000	0.000	0.000	0.000	0.000
262	A	155	GLU	-1	-0.893	-0.818	49.295	-0.016	-0.016	0.000	0.000	0.000	0.000
263	A	156	ASP	0	0.037	-0.103	49.100	0.002	0.002	0.000	0.000	0.000	0.000
264	A	156	ASP	-1	-0.845	-0.820	46.790	-0.023	-0.023	0.000	0.000	0.000	0.000
265	A	157	ILE	0	0.136	-0.049	50.377	0.000	0.000	0.000	0.000	0.000	0.000
266	A	157	ILE	0	-0.179	0.056	49.964	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	158	GLN	0	0.037	-0.128	53.043	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	158	GLN	0	-0.143	0.071	54.357	0.000	0.000	0.000	0.000	0.000	0.000
269	A	159	ASP	0	0.058	-0.108	55.553	0.000	0.000	0.000	0.000	0.000	0.000
270	A	159	ASP	-1	-0.883	-0.786	55.827	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	160	ILE	0	0.008	-0.107	55.712	0.001	0.001	0.000	0.000	0.000	0.000
272	A	160	ILE	0	-0.063	0.104	53.566	0.000	0.000	0.000	0.000	0.000	0.000
273	A	161	TRP	0	-0.072	-0.144	56.673	0.000	0.000	0.000	0.000	0.000	0.000
274	A	161	TRP	0	-0.007	-0.019	56.796	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)