FMO DATABASE

FMODB ID: 6Z33Z

Calculation Name: 1A0K-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1A0K

Chain ID: A

ChEMBL ID:

UniProt ID: Q42449

Base Structure: X-ray

Registration Date: 2025-07-11

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	236
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1111248.136453
FMO2-HF: Nuclear repulsion	1061381.219912
FMO2-HF: Total energy	-49866.916541
FMO2-MP2: Total energy	-50010.960056

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-1.564	-0.741	7.667	-4.384	-4.109	-0.013

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.089 / 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	3	TRP	0	-0.031	0.115	4.870	-0.126	0.257	-0.001	-0.119	-0.263	0.000
5	A	4	GLN	0	0.164	-0.066	3.399	-0.743	1.216	-0.008	-1.024	-0.928	0.005
6	A	4	GLN	0	-0.144	0.049	4.456	-0.111	-0.020	-0.001	-0.009	-0.082	0.000
7	A	5	SER	0	0.040	-0.079	3.360	1.163	1.840	0.018	-0.317	-0.379	-0.002
8	A	5	SER	0	-0.012	0.086	1.967	-1.484	-4.704	7.647	-2.518	-1.909	-0.014
9	A	6	TYR	0	0.064	-0.090	4.020	0.995	1.338	-0.001	-0.143	-0.199	0.000
10	A	6	TYR	0	-0.119	0.057	3.866	-0.829	-0.239	0.013	-0.254	-0.349	-0.002
11	A	7	VAL	0	0.127	-0.072	5.825	0.786	0.786	0.000	0.000	0.000	0.000
12	A	7	VAL	0	-0.118	0.092	8.070	0.053	0.053	0.000	0.000	0.000	0.000
13	A	8	ASP	0	0.079	-0.101	7.802	0.476	0.476	0.000	0.000	0.000	0.000
14	A	8	ASP	-1	-0.931	-0.818	8.262	-1.848	-1.848	0.000	0.000	0.000	0.000
15	A	9	ASP	0	0.071	-0.128	7.514	0.356	0.356	0.000	0.000	0.000	0.000
16	A	9	ASP	-1	-0.949	-0.838	6.254	-1.741	-1.741	0.000	0.000	0.000	0.000
17	A	10	HIS	0	0.007	-0.108	8.763	0.314	0.314	0.000	0.000	0.000	0.000
18	A	10	HIS	0	-0.035	0.099	6.265	-0.268	-0.268	0.000	0.000	0.000	0.000
19	A	11	LEU	0	0.018	-0.092	10.198	0.234	0.234	0.000	0.000	0.000	0.000
20	A	11	LEU	0	-0.048	0.089	10.739	0.011	0.011	0.000	0.000	0.000	0.000
21	A	12	MET	0	0.060	-0.120	11.776	0.168	0.168	0.000	0.000	0.000	0.000
22	A	12	MET	0	-0.154	0.106	12.232	0.015	0.015	0.000	0.000	0.000	0.000
23	A	13	CYS	0	0.165	-0.086	12.583	0.088	0.088	0.000	0.000	0.000	0.000
24	A	13	CYS	0	-0.163	0.105	12.247	0.028	0.028	0.000	0.000	0.000	0.000
25	A	14	ASP	0	0.072	-0.117	13.966	0.006	0.006	0.000	0.000	0.000	0.000
26	A	14	ASP	-1	-0.963	-0.853	18.046	-0.428	-0.428	0.000	0.000	0.000	0.000
27	A	15	VAL	0	0.053	-0.119	17.806	0.019	0.019	0.000	0.000	0.000	0.000
28	A	15	VAL	0	-0.105	0.102	17.682	0.006	0.006	0.000	0.000	0.000	0.000
29	A	16	GLU	0	0.071	-0.100	20.036	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	16	GLU	-1	-1.031	-0.857	24.151	-0.177	-0.177	0.000	0.000	0.000	0.000
31	A	17	GLY	0	0.022	-0.112	22.180	0.008	0.008	0.000	0.000	0.000	0.000
32	A	18	ASN	0	0.087	0.028	21.833	0.001	0.001	0.000	0.000	0.000	0.000
33	A	18	ASN	0	-0.093	0.054	22.706	0.001	0.001	0.000	0.000	0.000	0.000
34	A	19	HIS	0	0.142	-0.052	17.717	0.006	0.006	0.000	0.000	0.000	0.000
35	A	19	HIS	1	0.792	1.015	16.790	0.505	0.505	0.000	0.000	0.000	0.000
36	A	20	LEU	0	0.050	-0.122	17.582	0.057	0.057	0.000	0.000	0.000	0.000
37	A	20	LEU	0	-0.087	0.130	15.434	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	21	THR	0	-0.004	-0.080	18.613	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	21	THR	0	-0.094	0.007	21.825	0.001	0.001	0.000	0.000	0.000	0.000
40	A	22	ALA	0	0.100	-0.119	17.135	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	22	ALA	0	-0.082	0.103	17.645	0.009	0.009	0.000	0.000	0.000	0.000
42	A	23	ALA	0	0.030	-0.124	14.195	0.103	0.103	0.000	0.000	0.000	0.000
43	A	23	ALA	0	-0.006	0.124	13.486	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	24	ALA	0	0.094	-0.097	11.757	-0.116	-0.116	0.000	0.000	0.000	0.000
45	A	24	ALA	0	-0.052	0.084	13.069	0.028	0.028	0.000	0.000	0.000	0.000
46	A	25	ILE	0	0.035	-0.094	9.742	0.137	0.137	0.000	0.000	0.000	0.000
47	A	25	ILE	0	-0.059	0.114	7.294	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	26	LEU	0	0.032	-0.111	11.095	-0.134	-0.134	0.000	0.000	0.000	0.000
49	A	26	LEU	0	-0.047	0.110	13.550	0.007	0.007	0.000	0.000	0.000	0.000
50	A	27	GLY	0	0.099	-0.058	13.250	0.038	0.038	0.000	0.000	0.000	0.000
51	A	28	GLN	0	0.083	-0.011	14.070	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	28	GLN	0	-0.114	0.098	16.741	0.034	0.034	0.000	0.000	0.000	0.000
53	A	29	ASP	0	0.005	-0.140	17.177	0.018	0.018	0.000	0.000	0.000	0.000
54	A	29	ASP	-1	-0.839	-0.766	15.872	-0.250	-0.250	0.000	0.000	0.000	0.000
55	A	30	GLY	0	-0.063	-0.128	17.250	0.018	0.018	0.000	0.000	0.000	0.000
56	A	31	SER	0	0.034	0.002	14.766	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	31	SER	0	-0.082	0.040	14.073	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	32	VAL	0	0.059	-0.116	13.097	0.003	0.003	0.000	0.000	0.000	0.000
59	A	32	VAL	0	-0.084	0.110	11.595	0.001	0.001	0.000	0.000	0.000	0.000
60	A	33	TRP	0	0.062	-0.108	8.893	0.058	0.058	0.000	0.000	0.000	0.000
61	A	33	TRP	0	-0.109	0.091	7.882	0.022	0.022	0.000	0.000	0.000	0.000
62	A	34	ALA	0	0.099	-0.121	7.445	-0.271	-0.271	0.000	0.000	0.000	0.000
63	A	34	ALA	0	-0.092	0.113	6.507	-0.180	-0.180	0.000	0.000	0.000	0.000
64	A	35	GLN	0	0.027	-0.104	8.603	0.225	0.225	0.000	0.000	0.000	0.000
65	A	35	GLN	0	-0.077	0.074	12.260	0.094	0.094	0.000	0.000	0.000	0.000
66	A	36	SER	0	0.055	-0.049	11.081	-0.162	-0.162	0.000	0.000	0.000	0.000
67	A	36	SER	0	-0.013	0.085	13.635	0.079	0.079	0.000	0.000	0.000	0.000
68	A	37	ALA	0	0.107	-0.100	13.172	0.046	0.046	0.000	0.000	0.000	0.000
69	A	37	ALA	0	-0.089	0.109	15.210	0.010	0.010	0.000	0.000	0.000	0.000
70	A	38	LYS	0	-0.004	-0.107	15.654	0.061	0.061	0.000	0.000	0.000	0.000
71	A	38	LYS	1	0.890	1.065	18.491	0.428	0.428	0.000	0.000	0.000	0.000
72	A	39	PHE	0	0.079	-0.088	16.246	0.081	0.081	0.000	0.000	0.000	0.000
73	A	39	PHE	0	-0.061	0.128	15.522	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	40	PRO	0	-0.031	-0.107	17.576	0.016	0.016	0.000	0.000	0.000	0.000
75	A	41	GLN	0	0.158	0.023	19.664	-0.037	-0.037	0.000	0.000	0.000	0.000
76	A	41	GLN	0	-0.125	0.084	21.324	0.027	0.027	0.000	0.000	0.000	0.000
77	A	42	LEU	0	0.061	-0.126	20.494	0.043	0.043	0.000	0.000	0.000	0.000
78	A	42	LEU	0	-0.082	0.114	19.256	0.002	0.002	0.000	0.000	0.000	0.000
79	A	43	LYS	0	0.049	-0.094	22.250	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	43	LYS	1	0.743	0.979	26.342	0.229	0.229	0.000	0.000	0.000	0.000
81	A	44	PRO	0	0.059	-0.084	23.929	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	45	GLN	0	0.111	0.023	24.959	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	45	GLN	0	-0.053	0.100	28.547	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	46	GLU	0	0.077	-0.092	25.631	0.019	0.019	0.000	0.000	0.000	0.000
85	A	46	GLU	-1	-0.854	-0.776	24.869	-0.259	-0.259	0.000	0.000	0.000	0.000
86	A	47	ILE	0	0.094	-0.091	21.969	0.004	0.004	0.000	0.000	0.000	0.000
87	A	47	ILE	0	-0.059	0.117	19.776	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	48	ASP	0	0.063	-0.092	22.941	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	48	ASP	-1	-0.926	-0.831	24.430	-0.164	-0.164	0.000	0.000	0.000	0.000
90	A	49	GLY	0	-0.018	-0.123	25.488	0.016	0.016	0.000	0.000	0.000	0.000
91	A	50	ILE	0	0.105	0.014	23.667	0.021	0.021	0.000	0.000	0.000	0.000
92	A	50	ILE	0	-0.104	0.087	21.716	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	51	LYS	0	0.124	-0.089	23.647	0.001	0.001	0.000	0.000	0.000	0.000
94	A	51	LYS	1	0.718	1.003	20.999	0.187	0.187	0.000	0.000	0.000	0.000
95	A	52	LYS	0	0.132	-0.053	24.310	0.011	0.011	0.000	0.000	0.000	0.000
96	A	52	LYS	1	0.655	0.948	29.010	0.096	0.096	0.000	0.000	0.000	0.000
97	A	53	ASP	0	0.049	-0.095	27.675	0.016	0.016	0.000	0.000	0.000	0.000
98	A	53	ASP	-1	-0.876	-0.842	27.150	-0.152	-0.152	0.000	0.000	0.000	0.000
99	A	54	PHE	0	-0.026	-0.125	24.082	0.008	0.008	0.000	0.000	0.000	0.000
100	A	54	PHE	0	-0.086	0.082	20.963	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	55	GLU	0	0.115	-0.071	25.564	0.005	0.005	0.000	0.000	0.000	0.000
102	A	55	GLU	-1	-0.876	-0.808	24.564	-0.113	-0.113	0.000	0.000	0.000	0.000
103	A	56	GLU	0	-0.034	-0.129	28.103	0.012	0.012	0.000	0.000	0.000	0.000
104	A	56	GLU	-1	-0.897	-0.792	31.548	-0.086	-0.086	0.000	0.000	0.000	0.000
105	A	57	PRO	0	0.015	-0.103	28.634	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	58	GLY	0	0.005	-0.011	30.706	0.009	0.009	0.000	0.000	0.000	0.000
107	A	59	PHE	0	0.109	0.022	32.337	0.003	0.003	0.000	0.000	0.000	0.000
108	A	59	PHE	0	-0.097	0.082	30.300	0.003	0.003	0.000	0.000	0.000	0.000
109	A	60	LEU	0	0.037	-0.127	30.177	0.007	0.007	0.000	0.000	0.000	0.000
110	A	60	LEU	0	-0.056	0.116	27.295	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	61	ALA	0	0.049	-0.100	31.674	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	61	ALA	0	-0.065	0.108	33.542	0.001	0.001	0.000	0.000	0.000	0.000
113	A	62	PRO	0	-0.064	-0.135	33.888	0.000	0.000	0.000	0.000	0.000	0.000
114	A	63	THR	0	0.002	-0.019	34.536	0.002	0.002	0.000	0.000	0.000	0.000
115	A	63	THR	0	-0.013	0.106	32.670	0.002	0.002	0.000	0.000	0.000	0.000
116	A	64	GLY	0	-0.028	-0.096	32.417	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	65	LEU	0	0.180	0.023	27.826	0.008	0.008	0.000	0.000	0.000	0.000
118	A	65	LEU	0	-0.097	0.120	24.615	0.000	0.000	0.000	0.000	0.000	0.000
119	A	66	PHE	0	0.075	-0.105	28.233	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	66	PHE	0	-0.113	0.082	29.077	0.004	0.004	0.000	0.000	0.000	0.000
121	A	67	LEU	0	0.058	-0.118	24.463	0.002	0.002	0.000	0.000	0.000	0.000
122	A	67	LEU	0	-0.065	0.123	22.090	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	68	GLY	0	0.059	-0.081	24.895	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	69	GLY	0	-0.052	-0.051	25.407	0.015	0.015	0.000	0.000	0.000	0.000
125	A	70	GLU	0	0.087	0.008	28.058	0.023	0.023	0.000	0.000	0.000	0.000
126	A	70	GLU	-1	-0.913	-0.796	27.432	-0.234	-0.234	0.000	0.000	0.000	0.000
127	A	71	LYS	0	0.091	-0.084	28.577	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	71	LYS	1	0.793	1.027	32.265	0.145	0.145	0.000	0.000	0.000	0.000
129	A	72	TYR	0	0.043	-0.115	28.224	0.006	0.006	0.000	0.000	0.000	0.000
130	A	72	TYR	0	-0.062	0.110	25.529	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	73	MET	0	0.095	-0.108	29.703	0.006	0.006	0.000	0.000	0.000	0.000
132	A	73	MET	0	-0.105	0.093	32.591	0.005	0.005	0.000	0.000	0.000	0.000
133	A	74	VAL	0	0.100	-0.109	29.600	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	74	VAL	0	-0.053	0.139	29.208	0.000	0.000	0.000	0.000	0.000	0.000
135	A	75	ILE	0	0.040	-0.090	29.317	0.015	0.015	0.000	0.000	0.000	0.000
136	A	75	ILE	0	-0.146	0.066	28.770	0.000	0.000	0.000	0.000	0.000	0.000
137	A	76	GLN	0	0.177	-0.090	29.339	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	76	GLN	0	-0.105	0.103	30.218	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	77	GLY	0	-0.004	-0.092	26.455	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	78	GLU	0	0.071	-0.053	25.094	0.013	0.013	0.000	0.000	0.000	0.000
141	A	78	GLU	-1	-0.963	-0.814	22.871	-0.147	-0.147	0.000	0.000	0.000	0.000
142	A	79	GLN	0	0.044	-0.110	25.595	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	79	GLN	0	-0.071	0.095	29.340	0.007	0.007	0.000	0.000	0.000	0.000
144	A	80	GLY	0	0.035	-0.076	25.508	0.010	0.010	0.000	0.000	0.000	0.000
145	A	81	ALA	0	0.077	-0.009	21.622	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	81	ALA	0	-0.067	0.123	21.573	0.003	0.003	0.000	0.000	0.000	0.000
147	A	82	VAL	0	0.031	-0.140	20.759	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	82	VAL	0	-0.082	0.100	20.695	0.000	0.000	0.000	0.000	0.000	0.000
149	A	83	ILE	0	0.110	-0.075	22.540	0.029	0.029	0.000	0.000	0.000	0.000
150	A	83	ILE	0	-0.062	0.128	23.431	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	84	ARG	0	0.040	-0.124	23.140	-0.035	-0.035	0.000	0.000	0.000	0.000
152	A	84	ARG	1	0.726	0.969	23.194	0.210	0.210	0.000	0.000	0.000	0.000
153	A	85	GLY	0	0.035	-0.094	25.475	0.020	0.020	0.000	0.000	0.000	0.000
154	A	86	LYS	0	0.049	-0.016	27.022	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	86	LYS	1	0.710	0.996	29.197	0.204	0.204	0.000	0.000	0.000	0.000
156	A	87	LYS	0	0.056	-0.144	29.554	0.014	0.014	0.000	0.000	0.000	0.000
157	A	87	LYS	1	0.765	1.048	28.298	0.233	0.233	0.000	0.000	0.000	0.000
158	A	88	GLY	0	0.015	-0.081	30.752	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	89	PRO	0	0.055	0.034	30.869	0.002	0.002	0.000	0.000	0.000	0.000
160	A	90	GLY	0	0.065	0.048	27.497	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	91	GLY	0	-0.064	-0.057	25.883	0.027	0.027	0.000	0.000	0.000	0.000
162	A	92	VAL	0	0.034	-0.001	22.379	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	92	VAL	0	-0.072	0.102	21.162	0.003	0.003	0.000	0.000	0.000	0.000
164	A	93	THR	0	0.008	-0.081	20.951	0.042	0.042	0.000	0.000	0.000	0.000
165	A	93	THR	0	-0.015	0.043	19.968	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	94	ILE	0	0.083	-0.088	18.625	-0.067	-0.067	0.000	0.000	0.000	0.000
167	A	94	ILE	0	-0.078	0.090	18.586	0.005	0.005	0.000	0.000	0.000	0.000
168	A	95	LYS	0	0.151	-0.064	17.390	0.054	0.054	0.000	0.000	0.000	0.000
169	A	95	LYS	1	0.711	1.019	16.401	0.204	0.204	0.000	0.000	0.000	0.000
170	A	96	LYS	0	0.110	-0.093	16.509	-0.073	-0.073	0.000	0.000	0.000	0.000
171	A	96	LYS	1	0.688	0.995	19.135	0.135	0.135	0.000	0.000	0.000	0.000
172	A	97	THR	0	-0.024	-0.079	14.594	0.015	0.015	0.000	0.000	0.000	0.000
173	A	97	THR	0	-0.054	0.020	13.015	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	98	ASN	0	0.129	-0.061	15.649	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	98	ASN	0	-0.126	0.060	15.424	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	99	GLN	0	0.021	-0.104	13.980	0.026	0.026	0.000	0.000	0.000	0.000
177	A	99	GLN	0	-0.044	0.083	12.307	0.025	0.025	0.000	0.000	0.000	0.000
178	A	100	ALA	0	0.072	-0.081	12.466	0.022	0.022	0.000	0.000	0.000	0.000
179	A	100	ALA	0	-0.051	0.097	11.948	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	101	LEU	0	0.009	-0.107	13.969	0.064	0.064	0.000	0.000	0.000	0.000
181	A	101	LEU	0	-0.068	0.083	16.041	0.005	0.005	0.000	0.000	0.000	0.000
182	A	102	VAL	0	0.104	-0.089	13.222	-0.099	-0.099	0.000	0.000	0.000	0.000
183	A	102	VAL	0	-0.052	0.124	11.887	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	103	PHE	0	0.039	-0.125	14.073	0.104	0.104	0.000	0.000	0.000	0.000
185	A	103	PHE	0	-0.047	0.105	15.477	0.024	0.024	0.000	0.000	0.000	0.000
186	A	104	GLY	0	0.033	-0.096	15.160	-0.119	-0.119	0.000	0.000	0.000	0.000
187	A	105	PHE	0	0.104	0.009	17.639	0.060	0.060	0.000	0.000	0.000	0.000
188	A	105	PHE	0	-0.119	0.079	19.028	0.006	0.006	0.000	0.000	0.000	0.000
189	A	106	TYR	0	0.084	-0.065	20.380	-0.047	-0.047	0.000	0.000	0.000	0.000
190	A	106	TYR	0	-0.039	0.087	21.942	0.015	0.015	0.000	0.000	0.000	0.000
191	A	107	ASP	0	0.072	-0.096	22.884	0.019	0.019	0.000	0.000	0.000	0.000
192	A	107	ASP	-1	-0.875	-0.793	25.058	-0.312	-0.312	0.000	0.000	0.000	0.000
193	A	108	GLU	0	0.091	-0.090	25.754	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	108	GLU	-1	-0.991	-0.848	29.999	-0.181	-0.181	0.000	0.000	0.000	0.000
195	A	109	PRO	0	-0.049	-0.146	26.989	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	110	MET	0	0.166	0.028	23.906	0.019	0.019	0.000	0.000	0.000	0.000
197	A	110	MET	0	-0.141	0.112	19.099	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	111	THR	0	-0.017	-0.120	25.253	0.004	0.004	0.000	0.000	0.000	0.000
199	A	111	THR	0	-0.076	0.054	25.842	0.003	0.003	0.000	0.000	0.000	0.000
200	A	112	GLY	0	0.048	-0.077	24.256	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	113	GLY	0	-0.003	-0.007	23.988	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	114	GLN	0	0.113	0.014	21.925	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	114	GLN	0	-0.053	0.110	21.522	0.010	0.010	0.000	0.000	0.000	0.000
204	A	115	CYS	0	0.158	-0.084	19.842	-0.035	-0.035	0.000	0.000	0.000	0.000
205	A	115	CYS	0	-0.158	0.120	20.826	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	116	ASN	0	0.104	-0.078	19.121	-0.048	-0.048	0.000	0.000	0.000	0.000
207	A	116	ASN	0	-0.079	0.074	22.281	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	117	LEU	0	0.147	-0.046	19.144	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	117	LEU	0	-0.120	0.078	18.461	0.004	0.004	0.000	0.000	0.000	0.000
210	A	118	VAL	0	-0.012	-0.151	15.794	0.021	0.021	0.000	0.000	0.000	0.000
211	A	118	VAL	0	-0.063	0.115	15.012	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	119	VAL	0	0.117	-0.074	14.449	-0.093	-0.093	0.000	0.000	0.000	0.000
213	A	119	VAL	0	-0.061	0.095	16.065	0.004	0.004	0.000	0.000	0.000	0.000
214	A	120	GLU	0	0.104	-0.098	14.971	-0.052	-0.052	0.000	0.000	0.000	0.000
215	A	120	GLU	-1	-0.879	-0.778	18.720	-0.236	-0.236	0.000	0.000	0.000	0.000
216	A	121	ARG	0	0.067	-0.076	15.332	0.023	0.023	0.000	0.000	0.000	0.000
217	A	121	ARG	1	0.749	0.982	13.481	0.531	0.531	0.000	0.000	0.000	0.000
218	A	122	LEU	0	0.048	-0.114	11.318	0.084	0.084	0.000	0.000	0.000	0.000
219	A	122	LEU	0	-0.076	0.112	7.885	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	123	GLY	0	0.013	-0.111	11.458	0.007	0.007	0.000	0.000	0.000	0.000
221	A	124	ASP	0	0.131	0.030	13.719	0.039	0.039	0.000	0.000	0.000	0.000
222	A	124	ASP	-1	-0.925	-0.826	16.213	-0.188	-0.188	0.000	0.000	0.000	0.000
223	A	125	TYR	0	0.153	-0.054	11.476	0.080	0.080	0.000	0.000	0.000	0.000
224	A	125	TYR	0	-0.087	0.087	6.877	-0.048	-0.048	0.000	0.000	0.000	0.000
225	A	126	LEU	0	0.094	-0.086	10.174	0.131	0.131	0.000	0.000	0.000	0.000
226	A	126	LEU	0	-0.098	0.076	7.362	-0.024	-0.024	0.000	0.000	0.000	0.000
227	A	127	ILE	0	0.053	-0.078	11.004	0.093	0.093	0.000	0.000	0.000	0.000
228	A	127	ILE	0	-0.119	0.081	15.224	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	128	GLU	0	0.064	-0.136	14.348	0.043	0.043	0.000	0.000	0.000	0.000
230	A	128	GLU	-1	-1.020	-0.868	13.576	0.034	0.034	0.000	0.000	0.000	0.000
231	A	129	SER	0	-0.068	-0.085	10.152	0.059	0.059	0.000	0.000	0.000	0.000
232	A	129	SER	0	-0.074	0.049	9.564	0.038	0.038	0.000	0.000	0.000	0.000
233	A	130	GLU	0	0.069	-0.114	11.433	0.081	0.081	0.000	0.000	0.000	0.000
234	A	130	GLU	-1	-1.004	-0.839	13.907	0.294	0.294	0.000	0.000	0.000	0.000
235	A	131	LEU	0	-0.075	-0.154	10.462	-0.127	-0.127	0.000	0.000	0.000	0.000
236	A	131	LEU	0	0.030	0.031	7.684	-0.028	-0.028	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)