FMO DATABASE

FMODB ID: Z6Y8N

Calculation Name: 3OA7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OA7

Chain ID: A

ChEMBL ID:

UniProt ID: P53865

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1619370.140399
FMO2-HF: Nuclear repulsion	1539146.556469
FMO2-HF: Total energy	-80223.58393
FMO2-MP2: Total energy	-80456.26054

3D Structure

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:1:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-1.159	0.873	0.04	-1.065	-1.008	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.013

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	3	LEU	0	-0.045	-0.012	3.887	-0.605	0.483	-0.004	-0.658	-0.426	0.002
4	A	4	LYS	1	0.853	0.898	5.745	2.659	2.659	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.004	-0.017	8.677	0.046	0.046	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.901	-0.951	12.149	-0.540	-0.540	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.778	-0.859	7.709	-2.229	-2.229	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.002	-0.010	10.910	-0.139	-0.139	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.864	-0.939	12.499	-0.450	-0.450	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.931	-0.946	14.746	-0.558	-0.558	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.018	-0.011	11.778	0.060	0.060	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.032	-0.018	16.069	0.076	0.076	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.074	-0.051	18.538	0.110	0.110	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.871	0.937	16.220	0.711	0.711	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.036	-0.033	18.343	0.047	0.047	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.040	0.005	21.790	0.039	0.039	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.836	-0.904	24.315	-0.253	-0.253	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.032	-0.014	26.261	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.970	-0.989	28.887	-0.178	-0.178	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.087	-0.023	22.012	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.029	0.013	26.310	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.039	-0.007	25.045	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.024	0.007	23.423	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.787	-0.908	20.693	-0.362	-0.362	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.845	0.925	20.114	0.275	0.275	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.049	-0.047	20.618	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.936	-0.967	16.026	-0.634	-0.634	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.043	0.027	16.001	-0.102	-0.102	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.011	-0.003	15.717	-0.099	-0.099	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.001	0.005	14.091	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.012	0.002	11.701	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.028	0.021	10.971	-0.295	-0.295	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.889	0.946	12.067	0.468	0.468	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.022	-0.015	8.025	0.036	0.036	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.035	0.034	7.065	-0.935	-0.935	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.007	0.005	7.641	-0.142	-0.142	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.006	0.002	9.933	0.128	0.128	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.016	0.004	3.974	0.035	0.113	-0.001	-0.014	-0.064	0.000
39	A	39	PHE	0	-0.022	-0.011	6.227	0.370	0.370	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.015	0.002	7.033	0.414	0.414	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.040	-0.011	7.688	0.167	0.167	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.879	-0.947	3.445	0.643	1.509	0.045	-0.393	-0.518	-0.002
43	A	43	TYR	0	0.028	0.018	7.278	0.175	0.175	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.036	-0.018	10.441	0.111	0.111	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.874	-0.932	9.555	0.452	0.452	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.009	0.003	10.432	0.049	0.049	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.006	-0.012	12.128	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.893	0.950	14.759	-0.322	-0.322	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.016	0.007	14.169	0.017	0.017	0.000	0.000	0.000	0.000
50	A	50	HIS	0	0.027	0.016	16.110	0.004	0.004	0.000	0.000	0.000	0.000
51	A	429	ASN	0	-0.020	-0.026	17.993	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	430	THR	0	-0.077	-0.040	19.295	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	431	LEU	0	0.069	0.031	19.275	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	432	SER	0	-0.013	-0.012	21.728	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	433	LYS	1	0.974	0.993	24.014	-0.176	-0.176	0.000	0.000	0.000	0.000
56	A	434	GLU	-1	-0.949	-0.975	23.477	0.246	0.246	0.000	0.000	0.000	0.000
57	A	435	LEU	0	0.015	0.013	25.275	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	436	ASP	-1	-0.802	-0.890	27.352	0.089	0.089	0.000	0.000	0.000	0.000
59	A	437	ASN	0	-0.091	-0.046	29.481	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	438	LEU	0	-0.016	-0.004	29.169	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	439	ARG	1	0.893	0.926	28.120	-0.110	-0.110	0.000	0.000	0.000	0.000
62	A	440	SER	0	0.005	-0.003	33.306	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	441	ARG	1	0.891	0.949	33.141	-0.128	-0.128	0.000	0.000	0.000	0.000
64	A	442	PHE	0	0.009	0.011	35.242	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	443	GLY	0	0.038	0.020	37.089	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	444	ASN	0	-0.092	-0.066	39.185	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	445	LEU	0	-0.067	-0.015	39.257	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	446	GLU	-1	-0.863	-0.920	41.244	0.074	0.074	0.000	0.000	0.000	0.000
69	A	447	GLY	0	-0.006	0.008	42.920	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	448	ASN	0	-0.030	-0.033	44.466	0.000	0.000	0.000	0.000	0.000	0.000
71	A	449	THR	0	0.063	0.021	43.676	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	450	SER	0	-0.042	-0.032	46.633	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	451	GLU	-1	-0.969	-0.960	49.308	0.042	0.042	0.000	0.000	0.000	0.000
74	A	452	ARG	1	0.762	0.854	44.278	-0.064	-0.064	0.000	0.000	0.000	0.000
75	A	453	ILE	0	-0.051	-0.021	51.415	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	454	THR	0	0.051	0.038	53.004	0.000	0.000	0.000	0.000	0.000	0.000
77	A	455	ILE	0	0.074	0.016	54.820	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	456	LYS	1	0.963	0.979	53.962	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	457	ASN	0	0.015	0.002	55.958	0.000	0.000	0.000	0.000	0.000	0.000
80	A	458	ILE	0	0.013	0.029	58.332	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	459	LEU	0	0.017	0.000	61.385	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	460	GLN	0	-0.059	-0.018	61.399	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	461	SER	0	-0.060	-0.040	62.453	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	462	ARG	1	0.768	0.873	64.419	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	463	PRO	0	0.058	0.022	66.810	0.000	0.000	0.000	0.000	0.000	0.000
86	A	464	ASP	-1	-0.873	-0.914	69.287	0.029	0.029	0.000	0.000	0.000	0.000
87	A	465	ILE	0	-0.040	-0.006	64.182	0.001	0.001	0.000	0.000	0.000	0.000
88	A	466	SER	0	-0.001	-0.020	66.533	0.000	0.000	0.000	0.000	0.000	0.000
89	A	467	ALA	0	0.045	0.011	62.171	0.001	0.001	0.000	0.000	0.000	0.000
90	A	468	GLU	-1	-0.831	-0.907	62.443	0.032	0.032	0.000	0.000	0.000	0.000
91	A	469	GLU	-1	-0.916	-0.954	64.148	0.035	0.035	0.000	0.000	0.000	0.000
92	A	470	CYS	0	-0.047	-0.029	59.933	0.002	0.002	0.000	0.000	0.000	0.000
93	A	471	ASN	0	0.000	-0.004	59.251	0.003	0.003	0.000	0.000	0.000	0.000
94	A	472	PHE	0	-0.044	-0.013	60.033	0.002	0.002	0.000	0.000	0.000	0.000
95	A	473	LEU	0	-0.062	-0.036	60.929	0.001	0.001	0.000	0.000	0.000	0.000
96	A	474	MET	0	-0.021	0.000	55.242	0.002	0.002	0.000	0.000	0.000	0.000
97	A	475	VAL	0	0.028	0.007	55.545	0.002	0.002	0.000	0.000	0.000	0.000
98	A	476	GLU	-1	-0.913	-0.970	52.222	0.048	0.048	0.000	0.000	0.000	0.000
99	A	477	GLN	0	-0.011	0.002	51.042	0.002	0.002	0.000	0.000	0.000	0.000
100	A	478	ILE	0	-0.031	-0.023	50.555	0.003	0.003	0.000	0.000	0.000	0.000
101	A	479	ASP	-1	-0.845	-0.908	47.749	0.063	0.063	0.000	0.000	0.000	0.000
102	A	480	SER	0	-0.039	-0.007	46.152	0.003	0.003	0.000	0.000	0.000	0.000
103	A	481	ALA	0	-0.049	-0.009	46.051	0.004	0.004	0.000	0.000	0.000	0.000
104	A	482	ASN	0	0.052	0.037	43.282	0.000	0.000	0.000	0.000	0.000	0.000
105	A	483	LEU	0	0.090	0.030	43.362	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	484	THR	0	0.005	-0.004	43.679	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	485	THR	0	0.006	-0.009	46.388	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	486	LEU	0	0.023	0.033	47.721	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	487	GLN	0	0.019	0.003	46.162	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	488	ASN	0	0.002	0.001	49.449	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	489	THR	0	0.082	0.039	52.383	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	490	VAL	0	-0.032	-0.016	53.884	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	491	LYS	1	0.824	0.903	49.477	-0.076	-0.076	0.000	0.000	0.000	0.000
114	A	492	GLU	-1	-0.901	-0.952	55.989	0.060	0.060	0.000	0.000	0.000	0.000
115	A	493	ILE	0	0.004	0.004	58.075	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	494	VAL	0	-0.058	-0.042	58.344	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	495	LEU	0	-0.040	-0.026	58.474	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	496	ALA	0	-0.003	0.017	62.088	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	497	VAL	0	-0.048	-0.027	63.672	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	498	GLY	0	0.042	0.038	65.020	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	499	ILE	0	-0.084	-0.043	63.605	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	500	PRO	0	0.016	-0.002	61.450	0.002	0.002	0.000	0.000	0.000	0.000
123	A	501	TYR	0	0.119	0.060	53.124	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	502	PRO	0	0.023	0.007	57.529	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	503	LYS	1	0.901	0.944	59.406	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	504	LEU	0	0.054	0.044	58.991	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	505	ARG	1	1.009	0.988	55.370	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	506	ARG	1	0.913	0.949	61.308	-0.037	-0.037	0.000	0.000	0.000	0.000
129	A	507	LYS	1	0.967	0.986	64.702	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	508	ILE	0	0.049	0.038	60.832	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	509	PRO	0	0.039	0.012	65.407	0.000	0.000	0.000	0.000	0.000	0.000
132	A	510	LEU	0	0.009	0.003	68.444	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	511	LEU	0	0.000	0.006	65.299	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	512	ALA	0	0.029	0.014	68.003	0.000	0.000	0.000	0.000	0.000	0.000
135	A	513	ILE	0	-0.006	0.001	69.784	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	514	LYS	1	0.830	0.886	72.197	-0.030	-0.030	0.000	0.000	0.000	0.000
137	A	515	LEU	0	-0.016	-0.007	68.480	0.000	0.000	0.000	0.000	0.000	0.000
138	A	516	LYS	1	0.961	0.970	69.411	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	517	TYR	0	-0.003	0.009	73.896	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	518	GLU	-1	-0.768	-0.866	76.343	0.028	0.028	0.000	0.000	0.000	0.000
141	A	519	ASN	0	0.041	0.025	75.307	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	520	ILE	0	0.021	0.040	75.494	0.000	0.000	0.000	0.000	0.000	0.000
143	A	521	MET	0	-0.023	-0.009	79.367	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	522	LEU	0	0.025	0.010	81.269	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	523	SER	0	-0.009	-0.020	80.315	0.000	0.000	0.000	0.000	0.000	0.000
146	A	524	ASN	0	-0.043	-0.035	82.457	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	525	PHE	0	-0.012	-0.006	85.041	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	526	ALA	0	0.086	0.040	85.757	0.000	0.000	0.000	0.000	0.000	0.000
149	A	527	GLN	0	0.012	0.001	84.400	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	528	ARG	1	0.842	0.909	86.526	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	529	LEU	0	0.030	0.024	90.655	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	530	HIS	0	0.053	0.026	89.748	0.000	0.000	0.000	0.000	0.000	0.000
153	A	531	ARG	1	0.827	0.881	86.327	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	532	GLN	0	-0.068	-0.021	92.887	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	533	VAL	0	-0.011	0.012	94.911	0.000	0.000	0.000	0.000	0.000	0.000
156	A	534	TYR	0	-0.024	-0.010	92.908	0.000	0.000	0.000	0.000	0.000	0.000
157	A	535	SER	0	0.008	0.014	94.391	0.000	0.000	0.000	0.000	0.000	0.000
158	A	536	GLN	0	-0.063	-0.064	90.926	0.000	0.000	0.000	0.000	0.000	0.000
159	A	537	GLU	-1	-0.820	-0.875	86.717	0.024	0.024	0.000	0.000	0.000	0.000
160	A	538	MET	0	0.010	0.019	84.992	0.001	0.001	0.000	0.000	0.000	0.000
161	A	539	ASN	0	0.010	0.004	80.698	0.001	0.001	0.000	0.000	0.000	0.000
162	A	540	LEU	0	0.058	0.010	80.136	0.001	0.001	0.000	0.000	0.000	0.000
163	A	541	LYS	1	0.836	0.914	72.991	-0.035	-0.035	0.000	0.000	0.000	0.000
164	A	542	LYS	1	0.991	0.997	76.651	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	543	PHE	0	0.008	0.000	77.962	0.001	0.001	0.000	0.000	0.000	0.000
166	A	544	THR	0	-0.006	-0.003	73.049	0.001	0.001	0.000	0.000	0.000	0.000
167	A	545	ASP	-1	-0.827	-0.900	73.019	0.037	0.037	0.000	0.000	0.000	0.000
168	A	546	GLN	0	-0.069	-0.033	73.210	0.001	0.001	0.000	0.000	0.000	0.000
169	A	547	ALA	0	0.055	0.026	73.994	0.001	0.001	0.000	0.000	0.000	0.000
170	A	548	TYR	0	-0.006	-0.011	64.401	0.001	0.001	0.000	0.000	0.000	0.000
171	A	549	TYR	0	0.013	0.004	69.404	0.002	0.002	0.000	0.000	0.000	0.000
172	A	550	ASP	-1	-0.786	-0.884	70.555	0.038	0.038	0.000	0.000	0.000	0.000
173	A	551	PHE	0	0.018	0.014	63.743	0.001	0.001	0.000	0.000	0.000	0.000
174	A	552	MET	0	-0.067	-0.035	62.848	0.002	0.002	0.000	0.000	0.000	0.000
175	A	553	SER	0	-0.036	-0.019	66.139	0.002	0.002	0.000	0.000	0.000	0.000
176	A	554	THR	0	-0.049	-0.030	68.158	0.001	0.001	0.000	0.000	0.000	0.000
177	A	555	ARG	1	0.823	0.907	60.632	-0.053	-0.053	0.000	0.000	0.000	0.000
178	A	556	ARG	1	0.827	0.897	65.200	-0.042	-0.042	0.000	0.000	0.000	0.000
179	A	557	MET	0	0.014	-0.004	67.140	0.000	0.000	0.000	0.000	0.000	0.000
180	A	558	ASP	-1	-0.851	-0.903	69.696	0.040	0.040	0.000	0.000	0.000	0.000
181	A	559	SER	0	-0.031	-0.015	72.117	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	560	ILE	0	-0.010	0.011	70.629	0.001	0.001	0.000	0.000	0.000	0.000
183	A	561	ASP	-1	-0.777	-0.839	74.845	0.031	0.031	0.000	0.000	0.000	0.000
184	A	562	HIS	0	0.036	0.008	76.405	0.000	0.000	0.000	0.000	0.000	0.000
185	A	563	HIS	0	0.032	-0.003	78.781	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	564	LEU	0	-0.027	-0.007	79.893	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	565	GLU	-1	-0.938	-0.964	82.008	0.029	0.029	0.000	0.000	0.000	0.000
188	A	566	ARG	1	0.857	0.885	82.838	-0.030	-0.030	0.000	0.000	0.000	0.000
189	A	567	CYS	0	-0.063	-0.038	85.521	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	568	LEU	0	-0.030	-0.019	83.941	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	569	ASP	-1	-0.872	-0.925	87.885	0.025	0.025	0.000	0.000	0.000	0.000
192	A	570	HIS	0	-0.078	-0.047	89.735	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	571	LEU	0	-0.081	-0.025	89.615	0.000	0.000	0.000	0.000	0.000	0.000
194	A	572	TYR	0	-0.071	-0.022	91.865	0.000	0.000	0.000	0.000	0.000	0.000
195	A	573	ASP	-1	-0.980	-0.983	93.666	0.020	0.020	0.000	0.000	0.000	0.000

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