FMO DATABASE

FMODB ID: 393GL

Calculation Name: 3ZYL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZYL

Chain ID: A

ChEMBL ID:

UniProt ID: O55012

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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3541261.24926
FMO2-HF: Nuclear repulsion	3435768.610558
FMO2-HF: Total energy	-105492.638702
FMO2-MP2: Total energy	-105796.747114

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:5:SER)

Summations of interaction energy for fragment #1(A:5: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.
-40.531	-50.293	33.846	-15.214	-8.869	-0.093

Interaction energy analysis for fragmet #1(A:5:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.019

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	7	THR	0	0.084	0.033	3.132	-3.683	-0.498	0.104	-1.620	-1.669	0.008
4	A	8	ASP	-1	-0.783	-0.848	1.598	-33.797	-47.855	33.731	-13.118	-6.555	-0.103
5	A	9	ARG	1	0.902	0.941	3.827	-2.472	-1.361	0.011	-0.476	-0.645	0.002
6	A	10	ILE	0	0.016	0.010	5.673	-0.329	-0.329	0.000	0.000	0.000	0.000
7	A	11	THR	0	-0.017	-0.017	7.070	-0.093	-0.093	0.000	0.000	0.000	0.000
8	A	12	ALA	0	-0.005	-0.008	7.610	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.006	0.010	9.279	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	14	GLN	0	0.061	0.030	11.559	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	15	HIS	0	0.018	0.012	10.975	0.033	0.033	0.000	0.000	0.000	0.000
12	A	16	SER	0	0.023	0.018	13.308	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	17	VAL	0	-0.023	0.005	15.111	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	18	THR	0	-0.002	-0.013	16.849	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	19	GLY	0	0.011	-0.001	17.740	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	20	SER	0	-0.026	-0.024	18.802	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	21	ALA	0	-0.030	-0.015	21.125	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	22	VAL	0	0.019	0.016	22.360	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	23	SER	0	0.077	0.039	22.859	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	24	LYS	1	0.990	1.005	24.992	-0.081	-0.081	0.000	0.000	0.000	0.000
21	A	25	THR	0	-0.044	-0.029	26.939	0.002	0.002	0.000	0.000	0.000	0.000
22	A	26	VAL	0	0.039	0.026	27.580	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	27	CYS	0	-0.004	0.018	28.605	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.842	0.915	28.868	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	29	ALA	0	-0.048	-0.013	32.803	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	30	THR	0	0.001	-0.010	32.989	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	31	THR	0	0.066	0.034	35.656	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	32	HIS	0	0.046	0.014	37.374	0.000	0.000	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.809	-0.872	40.594	0.019	0.019	0.000	0.000	0.000	0.000
30	A	34	ILE	0	0.008	0.012	42.541	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	35	MET	0	-0.008	-0.011	43.556	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.065	0.030	42.152	0.000	0.000	0.000	0.000	0.000	0.000
33	A	37	PRO	0	-0.038	-0.014	36.672	0.003	0.003	0.000	0.000	0.000	0.000
34	A	38	LYS	1	0.829	0.896	37.984	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	39	LYS	1	0.945	0.944	36.924	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.990	0.998	35.287	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	41	HIS	0	-0.038	-0.032	32.581	0.007	0.007	0.000	0.000	0.000	0.000
38	A	42	LEU	0	0.044	0.027	32.008	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.814	-0.881	32.895	0.010	0.010	0.000	0.000	0.000	0.000
40	A	44	TYR	0	0.013	0.007	24.201	0.002	0.002	0.000	0.000	0.000	0.000
41	A	45	LEU	0	0.010	0.004	27.637	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	46	ILE	0	0.034	0.018	28.646	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.025	-0.002	26.248	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	48	CYS	0	-0.032	-0.025	24.653	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.050	-0.034	24.564	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	50	ASN	0	-0.008	-0.014	26.272	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	51	GLU	-1	-0.859	-0.898	21.863	0.013	0.013	0.000	0.000	0.000	0.000
48	A	52	MET	0	0.012	0.014	20.236	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	53	ASN	0	0.006	0.000	15.199	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	54	VAL	0	-0.002	0.016	17.600	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	55	ASN	0	0.018	0.010	16.664	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	56	ILE	0	0.019	0.009	19.666	0.016	0.016	0.000	0.000	0.000	0.000
53	A	57	PRO	0	0.014	0.002	21.010	0.012	0.012	0.000	0.000	0.000	0.000
54	A	58	GLN	0	0.022	0.011	16.974	0.010	0.010	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.018	0.004	22.143	0.014	0.014	0.000	0.000	0.000	0.000
56	A	60	ALA	0	0.011	0.002	24.938	0.009	0.009	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.801	-0.886	24.364	-0.072	-0.072	0.000	0.000	0.000	0.000
58	A	62	SER	0	-0.026	-0.019	24.480	0.005	0.005	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.021	-0.011	26.841	0.007	0.007	0.000	0.000	0.000	0.000
60	A	64	PHE	0	0.009	0.004	28.742	0.003	0.003	0.000	0.000	0.000	0.000
61	A	65	GLU	-1	-0.829	-0.887	28.346	0.008	0.008	0.000	0.000	0.000	0.000
62	A	66	ARG	1	0.798	0.900	30.382	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	67	THR	0	-0.088	-0.062	33.003	0.001	0.001	0.000	0.000	0.000	0.000
64	A	68	THR	0	-0.046	-0.036	32.585	0.000	0.000	0.000	0.000	0.000	0.000
65	A	69	ASN	0	-0.016	-0.004	35.320	0.002	0.002	0.000	0.000	0.000	0.000
66	A	70	SER	0	0.053	0.009	37.064	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	71	SER	0	-0.027	0.003	40.213	0.000	0.000	0.000	0.000	0.000	0.000
68	A	72	TRP	0	0.082	-0.007	40.834	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	73	VAL	0	-0.047	-0.001	41.338	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	74	VAL	0	-0.027	-0.006	35.841	0.000	0.000	0.000	0.000	0.000	0.000
71	A	75	VAL	0	0.037	0.028	37.327	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	76	PHE	0	0.029	-0.002	38.355	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.843	0.924	38.091	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	78	SER	0	-0.002	0.006	33.430	0.000	0.000	0.000	0.000	0.000	0.000
75	A	79	LEU	0	-0.019	0.011	35.388	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	80	ILE	0	0.002	0.005	37.792	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	81	THR	0	-0.038	-0.040	32.734	0.001	0.001	0.000	0.000	0.000	0.000
78	A	82	THR	0	0.003	-0.011	32.970	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	83	HIS	0	0.010	0.009	34.491	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	84	HIS	0	0.047	0.016	35.510	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.018	-0.010	30.136	0.000	0.000	0.000	0.000	0.000	0.000
82	A	86	MET	0	-0.055	-0.011	33.493	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	87	VAL	0	-0.023	0.010	35.231	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	88	TYR	0	-0.014	-0.022	36.379	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	89	GLY	0	-0.003	0.012	32.051	0.003	0.003	0.000	0.000	0.000	0.000
86	A	90	ASN	0	-0.010	-0.016	27.795	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.854	-0.923	30.285	-0.061	-0.061	0.000	0.000	0.000	0.000
88	A	92	ARG	1	0.850	0.898	21.794	0.077	0.077	0.000	0.000	0.000	0.000
89	A	93	PHE	0	-0.018	-0.008	27.757	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	94	ILE	0	0.014	0.002	29.092	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	95	GLN	0	-0.031	-0.022	29.436	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	96	TYR	0	0.027	0.031	24.749	0.000	0.000	0.000	0.000	0.000	0.000
93	A	97	LEU	0	-0.002	0.001	28.304	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	98	ALA	0	0.028	0.012	31.172	0.000	0.000	0.000	0.000	0.000	0.000
95	A	99	SER	0	-0.093	-0.048	28.178	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.813	0.896	26.414	0.072	0.072	0.000	0.000	0.000	0.000
97	A	101	ASN	0	0.003	-0.007	30.283	0.006	0.006	0.000	0.000	0.000	0.000
98	A	102	THR	0	-0.042	-0.020	31.712	0.004	0.004	0.000	0.000	0.000	0.000
99	A	103	LEU	0	0.021	0.011	31.947	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	104	PHE	0	0.022	0.017	34.050	0.001	0.001	0.000	0.000	0.000	0.000
101	A	105	ASN	0	0.006	0.003	36.424	0.000	0.000	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.037	0.013	37.945	0.002	0.002	0.000	0.000	0.000	0.000
103	A	107	SER	0	-0.004	0.006	40.892	0.003	0.003	0.000	0.000	0.000	0.000
104	A	108	ASN	0	0.008	-0.021	43.429	0.003	0.003	0.000	0.000	0.000	0.000
105	A	109	PHE	0	0.023	0.024	40.949	0.001	0.001	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.016	-0.025	43.869	0.000	0.000	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.766	-0.831	44.859	0.001	0.001	0.000	0.000	0.000	0.000
108	A	112	LYS	1	0.938	0.955	46.375	0.007	0.007	0.000	0.000	0.000	0.000
109	A	113	SER	0	-0.060	-0.046	47.463	0.001	0.001	0.000	0.000	0.000	0.000
110	A	114	GLY	0	0.048	0.017	49.498	0.001	0.001	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.008	0.012	52.025	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	116	GLN	0	0.096	0.047	49.801	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	117	GLY	0	0.008	0.013	48.261	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	118	TYR	0	0.023	0.027	48.620	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	119	ASP	-1	-0.820	-0.929	50.869	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	120	MET	0	-0.026	0.007	46.911	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	121	SER	0	-0.024	-0.033	46.122	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	122	THR	0	-0.040	-0.008	46.954	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	123	PHE	0	-0.013	-0.007	47.884	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	124	ILE	0	-0.020	-0.002	41.845	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	125	ARG	1	0.836	0.933	43.472	0.014	0.014	0.000	0.000	0.000	0.000
122	A	126	ARG	1	0.853	0.934	44.840	0.011	0.011	0.000	0.000	0.000	0.000
123	A	127	TYR	0	0.037	-0.021	41.078	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	128	SER	0	0.008	-0.004	40.119	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	129	ARG	1	0.795	0.903	40.486	0.023	0.023	0.000	0.000	0.000	0.000
126	A	130	TYR	0	-0.026	-0.028	42.223	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.011	-0.005	37.494	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	132	ASN	0	0.009	-0.014	37.544	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	133	GLU	-1	-0.882	-0.942	38.861	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	134	LYS	1	0.774	0.871	38.876	0.027	0.027	0.000	0.000	0.000	0.000
131	A	135	ALA	0	0.021	0.012	35.197	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	136	VAL	0	-0.010	-0.008	36.907	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	137	SER	0	-0.016	-0.032	38.974	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	138	TYR	0	0.001	-0.007	33.937	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	139	ARG	1	0.855	0.911	33.957	0.070	0.070	0.000	0.000	0.000	0.000
136	A	140	GLN	0	-0.051	-0.020	36.912	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.081	-0.034	39.768	0.001	0.001	0.000	0.000	0.000	0.000
138	A	142	ALA	0	0.004	0.019	35.499	0.000	0.000	0.000	0.000	0.000	0.000
139	A	143	PHE	0	0.005	0.001	36.322	0.000	0.000	0.000	0.000	0.000	0.000
140	A	144	ASP	-1	-0.715	-0.841	38.452	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	145	PHE	0	0.048	0.008	40.209	0.002	0.002	0.000	0.000	0.000	0.000
142	A	146	THR	0	-0.073	-0.053	41.970	0.003	0.003	0.000	0.000	0.000	0.000
143	A	147	LYS	1	0.810	0.877	36.379	0.033	0.033	0.000	0.000	0.000	0.000
144	A	148	VAL	0	-0.017	0.015	41.869	0.000	0.000	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.891	0.948	43.346	0.025	0.025	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.881	0.943	45.625	0.019	0.019	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.021	0.002	49.428	0.001	0.001	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.011	-0.001	52.787	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	153	ASP	-1	-0.872	-0.937	50.868	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	154	GLY	0	0.006	0.012	48.692	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.009	-0.006	43.998	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	156	MET	0	-0.019	-0.007	47.364	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.797	0.883	49.971	0.019	0.019	0.000	0.000	0.000	0.000
154	A	158	THR	0	0.014	-0.001	49.485	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	159	MET	0	-0.081	-0.010	46.807	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	160	ASN	0	0.065	0.022	48.844	0.001	0.001	0.000	0.000	0.000	0.000
157	A	161	THR	0	0.111	0.030	51.929	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.810	-0.891	51.459	-0.033	-0.033	0.000	0.000	0.000	0.000
159	A	163	LYS	1	0.938	0.975	42.897	0.045	0.045	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.013	0.017	49.227	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	165	LEU	0	0.008	-0.003	51.329	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.917	0.959	48.237	0.042	0.042	0.000	0.000	0.000	0.000
163	A	167	THR	0	-0.008	-0.020	46.260	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	168	VAL	0	0.019	0.009	48.365	0.000	0.000	0.000	0.000	0.000	0.000
165	A	169	PRO	0	0.012	-0.003	50.058	0.001	0.001	0.000	0.000	0.000	0.000
166	A	170	ILE	0	-0.031	0.013	43.856	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	ILE	0	-0.002	0.000	46.952	0.001	0.001	0.000	0.000	0.000	0.000
168	A	172	GLN	0	-0.053	-0.023	48.326	0.001	0.001	0.000	0.000	0.000	0.000
169	A	173	ASN	0	0.028	0.011	47.377	0.003	0.003	0.000	0.000	0.000	0.000
170	A	174	GLN	0	0.029	0.020	43.121	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	175	MET	0	-0.009	-0.004	46.471	0.002	0.002	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.769	-0.863	49.644	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	177	ALA	0	-0.023	-0.014	45.937	0.001	0.001	0.000	0.000	0.000	0.000
174	A	178	LEU	0	-0.065	-0.011	46.672	0.001	0.001	0.000	0.000	0.000	0.000
175	A	179	LEU	0	-0.003	-0.008	48.119	0.002	0.002	0.000	0.000	0.000	0.000
176	A	180	ASP	-1	-0.794	-0.867	49.935	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	181	PHE	0	-0.030	-0.022	46.449	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	ASN	0	-0.048	-0.020	50.034	0.002	0.002	0.000	0.000	0.000	0.000
179	A	183	VAL	0	0.003	0.027	51.977	0.000	0.000	0.000	0.000	0.000	0.000
180	A	184	ASN	0	0.029	-0.005	54.389	0.000	0.000	0.000	0.000	0.000	0.000
181	A	185	SER	0	0.059	0.000	56.325	0.001	0.001	0.000	0.000	0.000	0.000
182	A	186	ASN	0	-0.033	-0.013	57.528	0.000	0.000	0.000	0.000	0.000	0.000
183	A	187	GLU	-1	-0.838	-0.926	54.192	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.058	-0.007	51.362	0.000	0.000	0.000	0.000	0.000	0.000
185	A	189	THR	0	0.012	0.007	53.382	0.001	0.001	0.000	0.000	0.000	0.000
186	A	190	ASN	0	0.011	-0.016	48.278	0.001	0.001	0.000	0.000	0.000	0.000
187	A	191	GLY	0	0.043	0.006	47.290	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	192	VAL	0	-0.083	-0.030	42.826	0.000	0.000	0.000	0.000	0.000	0.000
189	A	193	ILE	0	0.036	0.008	45.201	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	194	ASN	0	0.027	0.001	47.517	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	195	ALA	0	0.008	0.007	43.248	0.000	0.000	0.000	0.000	0.000	0.000
192	A	196	ALA	0	-0.001	-0.001	43.657	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	197	PHE	0	0.029	0.012	44.635	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	198	MET	0	0.026	0.036	46.086	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	199	LEU	0	-0.046	-0.021	40.113	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	200	LEU	0	-0.016	-0.006	44.164	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	201	PHE	0	0.028	0.015	46.273	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	202	LYS	1	0.809	0.895	44.707	0.004	0.004	0.000	0.000	0.000	0.000
199	A	203	ASP	-1	-0.710	-0.812	42.751	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	204	ALA	0	0.028	0.008	45.570	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	205	ILE	0	0.024	0.014	49.140	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	206	ARG	1	0.798	0.896	44.824	0.013	0.013	0.000	0.000	0.000	0.000
203	A	207	LEU	0	0.012	0.007	45.507	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	208	PHE	0	0.027	0.002	48.147	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	209	ALA	0	-0.010	0.002	50.450	0.000	0.000	0.000	0.000	0.000	0.000
206	A	210	ALA	0	0.017	0.013	47.942	0.000	0.000	0.000	0.000	0.000	0.000
207	A	211	TYR	0	0.010	0.000	50.017	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	212	ASN	0	0.019	0.000	52.366	0.000	0.000	0.000	0.000	0.000	0.000
209	A	213	GLU	-1	-0.832	-0.922	50.900	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	214	GLY	0	0.029	0.005	52.794	0.000	0.000	0.000	0.000	0.000	0.000
211	A	215	ILE	0	-0.027	-0.015	53.460	0.000	0.000	0.000	0.000	0.000	0.000
212	A	216	ILE	0	-0.003	-0.004	57.007	0.000	0.000	0.000	0.000	0.000	0.000
213	A	217	ASN	0	0.024	0.027	52.888	0.001	0.001	0.000	0.000	0.000	0.000
214	A	218	LEU	0	-0.007	-0.017	55.328	0.000	0.000	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.057	-0.009	58.209	0.000	0.000	0.000	0.000	0.000	0.000
216	A	220	GLU	-1	-0.800	-0.874	58.348	-0.019	-0.019	0.000	0.000	0.000	0.000
217	A	221	LYS	1	0.861	0.925	54.864	0.026	0.026	0.000	0.000	0.000	0.000
218	A	222	TYR	0	-0.047	-0.011	60.706	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	223	PHE	0	-0.003	-0.022	63.668	0.000	0.000	0.000	0.000	0.000	0.000
220	A	224	ASP	-1	-0.883	-0.924	61.133	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	225	MET	0	-0.124	-0.044	59.586	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	226	LYS	1	0.919	0.947	57.271	0.031	0.031	0.000	0.000	0.000	0.000
223	A	227	LYS	1	1.020	0.997	62.627	0.022	0.022	0.000	0.000	0.000	0.000
224	A	228	ASN	0	-0.092	-0.058	58.487	0.001	0.001	0.000	0.000	0.000	0.000
225	A	229	GLN	0	0.054	0.018	56.139	0.001	0.001	0.000	0.000	0.000	0.000
226	A	230	CYS	0	0.049	0.038	59.976	0.000	0.000	0.000	0.000	0.000	0.000
227	A	231	LYS	1	0.940	0.976	62.475	0.026	0.026	0.000	0.000	0.000	0.000
228	A	232	GLU	-1	-0.882	-0.947	56.725	-0.030	-0.030	0.000	0.000	0.000	0.000
229	A	233	GLY	0	0.065	0.025	58.650	0.000	0.000	0.000	0.000	0.000	0.000
230	A	234	LEU	0	0.010	0.015	59.694	0.001	0.001	0.000	0.000	0.000	0.000
231	A	235	ASP	-1	-0.854	-0.922	58.809	-0.023	-0.023	0.000	0.000	0.000	0.000
232	A	236	ILE	0	-0.004	0.002	54.722	0.000	0.000	0.000	0.000	0.000	0.000
233	A	237	TYR	0	0.000	-0.021	57.977	0.001	0.001	0.000	0.000	0.000	0.000
234	A	238	LYS	1	0.887	0.942	60.698	0.022	0.022	0.000	0.000	0.000	0.000
235	A	239	LYS	1	0.857	0.923	55.573	0.027	0.027	0.000	0.000	0.000	0.000
236	A	240	PHE	0	0.053	0.032	55.923	0.001	0.001	0.000	0.000	0.000	0.000
237	A	241	LEU	0	0.037	0.034	58.193	0.001	0.001	0.000	0.000	0.000	0.000
238	A	242	THR	0	-0.024	-0.012	59.306	0.000	0.000	0.000	0.000	0.000	0.000
239	A	243	ARG	1	0.825	0.875	54.300	0.022	0.022	0.000	0.000	0.000	0.000
240	A	244	MET	0	0.010	0.007	56.838	0.001	0.001	0.000	0.000	0.000	0.000
241	A	245	THR	0	-0.023	-0.013	58.801	0.001	0.001	0.000	0.000	0.000	0.000
242	A	246	ARG	1	0.872	0.931	53.772	0.018	0.018	0.000	0.000	0.000	0.000
243	A	247	ILE	0	-0.014	-0.006	52.654	0.001	0.001	0.000	0.000	0.000	0.000
244	A	248	SER	0	-0.074	-0.048	56.611	0.001	0.001	0.000	0.000	0.000	0.000
245	A	249	GLU	-1	-0.890	-0.950	58.955	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	250	PHE	0	-0.002	-0.009	50.175	0.001	0.001	0.000	0.000	0.000	0.000
247	A	251	LEU	0	-0.019	-0.022	54.186	0.001	0.001	0.000	0.000	0.000	0.000
248	A	252	LYS	1	0.985	1.011	56.928	0.007	0.007	0.000	0.000	0.000	0.000
249	A	253	VAL	0	-0.042	-0.013	55.423	0.001	0.001	0.000	0.000	0.000	0.000
250	A	254	ALA	0	-0.001	-0.009	54.331	0.001	0.001	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.930	-0.965	55.820	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	256	GLN	0	-0.038	-0.011	59.126	0.001	0.001	0.000	0.000	0.000	0.000
253	A	257	VAL	0	-0.044	-0.019	54.352	0.001	0.001	0.000	0.000	0.000	0.000
254	A	258	GLY	0	-0.029	0.000	56.159	0.001	0.001	0.000	0.000	0.000	0.000
255	A	259	ILE	0	-0.045	-0.009	51.244	0.000	0.000	0.000	0.000	0.000	0.000
256	A	260	ASP	-1	-0.787	-0.909	54.772	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	261	ARG	1	0.925	0.940	54.085	0.006	0.006	0.000	0.000	0.000	0.000
258	A	262	GLY	0	0.003	0.007	53.619	0.000	0.000	0.000	0.000	0.000	0.000
259	A	263	ASP	-1	-0.792	-0.895	49.718	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	264	ILE	0	-0.091	-0.019	47.769	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:SER)