FMO DATABASE

FMODB ID: LZG79

Calculation Name: 1ZP2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZP2

Chain ID: A

ChEMBL ID:

UniProt ID: O94503

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2790846.043464
FMO2-HF: Nuclear repulsion	2699221.816166
FMO2-HF: Total energy	-91624.227298
FMO2-MP2: Total energy	-91889.203677

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:6:TRP)

Summations of interaction energy for fragment #1(A:6:TRP)

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.
-3.089	-0.832	0.116	-0.488	-1.884	0.003

Interaction energy analysis for fragmet #1(A:6:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.018

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	8	SER	0	0.051	0.018	3.488	-3.554	-1.632	0.118	-0.459	-1.581	0.003
4	A	9	SER	0	0.039	0.036	4.125	-0.211	0.080	-0.001	-0.026	-0.263	0.000
5	A	10	GLN	0	0.016	-0.003	5.000	0.339	0.383	-0.001	-0.003	-0.040	0.000
6	A	11	LEU	0	0.027	0.025	7.324	0.039	0.039	0.000	0.000	0.000	0.000
7	A	12	THR	0	0.000	-0.017	8.273	-0.030	-0.030	0.000	0.000	0.000	0.000
8	A	13	GLN	0	0.010	-0.003	10.540	0.057	0.057	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.090	-0.030	11.630	0.029	0.029	0.000	0.000	0.000	0.000
10	A	15	PHE	0	-0.028	-0.027	12.410	0.046	0.046	0.000	0.000	0.000	0.000
11	A	16	LEU	0	0.013	0.008	15.438	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	17	SER	0	-0.005	0.003	17.850	0.022	0.022	0.000	0.000	0.000	0.000
13	A	18	THR	0	-0.079	-0.045	16.962	0.021	0.021	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.871	-0.942	19.216	0.044	0.044	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.077	-0.030	22.304	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-0.886	-0.953	24.178	-0.055	-0.055	0.000	0.000	0.000	0.000
17	A	22	SER	0	-0.065	-0.022	27.136	0.000	0.000	0.000	0.000	0.000	0.000
18	A	23	LEU	0	-0.051	-0.034	26.626	0.006	0.006	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.964	-0.985	26.898	0.079	0.079	0.000	0.000	0.000	0.000
20	A	25	PRO	0	-0.037	-0.025	27.099	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	26	THR	0	0.061	0.055	26.540	0.005	0.005	0.000	0.000	0.000	0.000
22	A	27	CYS	0	-0.079	-0.027	24.300	0.002	0.002	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.022	0.001	21.505	0.000	0.000	0.000	0.000	0.000	0.000
24	A	29	SER	0	0.033	0.025	23.419	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.946	0.946	21.435	0.160	0.160	0.000	0.000	0.000	0.000
26	A	31	ASP	-1	-0.833	-0.895	26.355	-0.060	-0.060	0.000	0.000	0.000	0.000
27	A	32	THR	0	-0.097	-0.026	27.609	0.009	0.009	0.000	0.000	0.000	0.000
28	A	33	ILE	0	0.117	0.038	23.624	0.006	0.006	0.000	0.000	0.000	0.000
29	A	34	TYR	0	-0.014	-0.001	28.298	0.003	0.003	0.000	0.000	0.000	0.000
30	A	35	GLN	0	0.032	-0.003	31.088	0.010	0.010	0.000	0.000	0.000	0.000
31	A	36	TRP	0	0.014	0.004	30.179	0.003	0.003	0.000	0.000	0.000	0.000
32	A	37	LYS	1	0.963	0.993	27.773	0.035	0.035	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.032	0.003	33.458	0.001	0.001	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.030	-0.029	36.466	0.002	0.002	0.000	0.000	0.000	0.000
35	A	40	GLN	0	0.012	0.001	32.486	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	41	THR	0	-0.004	0.001	36.679	0.000	0.000	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.030	-0.023	38.865	0.002	0.002	0.000	0.000	0.000	0.000
38	A	43	GLY	0	0.012	-0.002	40.684	0.002	0.002	0.000	0.000	0.000	0.000
39	A	44	ASP	-1	-0.903	-0.958	38.219	0.001	0.001	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.753	0.896	41.774	0.017	0.017	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.079	-0.034	44.749	0.001	0.001	0.000	0.000	0.000	0.000
42	A	47	ARG	1	0.921	0.955	44.582	0.004	0.004	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.015	0.027	43.606	0.003	0.003	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.950	0.979	42.620	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	50	GLN	0	0.095	0.025	34.889	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	51	ARG	1	0.842	0.893	38.889	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	52	VAL	0	0.024	0.015	40.913	0.000	0.000	0.000	0.000	0.000	0.000
48	A	53	LEU	0	0.029	0.049	38.074	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.049	0.031	36.710	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	55	THR	0	-0.010	-0.036	37.702	0.001	0.001	0.000	0.000	0.000	0.000
51	A	56	ALA	0	0.019	0.016	40.551	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	57	ILE	0	-0.025	-0.012	34.051	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	58	VAL	0	0.001	-0.011	35.507	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	59	LEU	0	-0.034	-0.011	37.456	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	60	LEU	0	0.035	0.014	37.426	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.749	0.869	31.502	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	62	ARG	1	0.878	0.929	36.216	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	63	TYR	0	-0.069	-0.061	38.599	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	64	MET	0	-0.026	-0.016	36.390	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	65	LEU	0	-0.005	0.012	34.593	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.825	0.907	37.304	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	67	LYS	1	0.793	0.880	38.885	0.023	0.023	0.000	0.000	0.000	0.000
63	A	68	ASN	0	0.018	0.006	40.418	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	69	GLU	-1	-0.870	-0.936	42.358	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.887	-0.930	39.737	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	71	LYS	1	0.845	0.926	43.552	0.012	0.012	0.000	0.000	0.000	0.000
67	A	72	GLY	0	-0.018	-0.002	45.019	0.000	0.000	0.000	0.000	0.000	0.000
68	A	73	PHE	0	0.007	0.003	44.817	0.000	0.000	0.000	0.000	0.000	0.000
69	A	74	SER	0	-0.028	-0.038	43.011	0.000	0.000	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.070	0.037	36.121	0.004	0.004	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.828	-0.889	40.316	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	77	ALA	0	0.028	0.013	42.476	0.004	0.004	0.000	0.000	0.000	0.000
73	A	78	LEU	0	0.000	0.011	40.738	0.004	0.004	0.000	0.000	0.000	0.000
74	A	79	VAL	0	0.024	0.025	38.897	0.004	0.004	0.000	0.000	0.000	0.000
75	A	80	ALA	0	-0.005	-0.011	41.904	0.003	0.003	0.000	0.000	0.000	0.000
76	A	81	THR	0	-0.031	-0.029	45.396	0.003	0.003	0.000	0.000	0.000	0.000
77	A	82	CYS	0	-0.059	-0.026	42.088	0.003	0.003	0.000	0.000	0.000	0.000
78	A	83	ILE	0	0.023	0.020	41.505	0.004	0.004	0.000	0.000	0.000	0.000
79	A	84	TYR	0	-0.007	-0.011	44.794	0.003	0.003	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.007	-0.009	46.398	0.002	0.002	0.000	0.000	0.000	0.000
81	A	86	SER	0	0.003	-0.011	43.024	0.003	0.003	0.000	0.000	0.000	0.000
82	A	87	CYS	0	-0.058	-0.018	45.825	0.002	0.002	0.000	0.000	0.000	0.000
83	A	88	LYS	1	0.780	0.871	48.393	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	89	VAL	0	0.014	0.005	46.931	0.001	0.001	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.831	-0.851	44.131	0.031	0.031	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.938	-0.974	47.767	0.024	0.024	0.000	0.000	0.000	0.000
87	A	92	CYS	0	-0.115	-0.053	48.416	0.001	0.001	0.000	0.000	0.000	0.000
88	A	93	PRO	0	0.009	0.007	50.267	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	94	VAL	0	0.048	0.014	49.594	0.000	0.000	0.000	0.000	0.000	0.000
90	A	95	HIS	0	-0.049	-0.029	52.578	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	96	ILE	0	0.069	0.026	54.057	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.948	0.972	53.964	0.004	0.004	0.000	0.000	0.000	0.000
93	A	98	THR	0	0.000	-0.008	52.127	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	99	ILE	0	0.068	0.047	48.643	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	100	CYS	0	-0.026	-0.007	49.985	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	101	ASN	0	-0.044	-0.014	51.698	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	102	GLU	-1	-0.756	-0.874	48.267	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	103	ALA	0	0.020	0.015	47.056	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	104	ASN	0	-0.036	-0.036	47.357	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	105	ASP	-1	-0.965	-0.983	49.430	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	106	LEU	0	-0.053	-0.014	42.445	0.000	0.000	0.000	0.000	0.000	0.000
102	A	107	TRP	0	-0.003	-0.010	40.869	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	108	SER	0	0.006	0.011	45.614	0.001	0.001	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.004	-0.006	45.016	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	110	LYS	1	0.922	0.955	45.719	0.052	0.052	0.000	0.000	0.000	0.000
106	A	111	VAL	0	0.013	0.001	49.421	0.001	0.001	0.000	0.000	0.000	0.000
107	A	112	LYS	1	0.950	0.992	50.312	0.021	0.021	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.029	0.021	47.454	0.001	0.001	0.000	0.000	0.000	0.000
109	A	114	SER	0	-0.019	-0.039	52.061	0.002	0.002	0.000	0.000	0.000	0.000
110	A	115	ARG	1	0.972	0.962	54.489	0.006	0.006	0.000	0.000	0.000	0.000
111	A	116	SER	0	-0.015	-0.017	55.696	0.001	0.001	0.000	0.000	0.000	0.000
112	A	117	ASN	0	0.064	0.060	51.955	0.000	0.000	0.000	0.000	0.000	0.000
113	A	118	ILE	0	0.082	0.028	49.964	0.000	0.000	0.000	0.000	0.000	0.000
114	A	119	SER	0	-0.027	-0.002	51.400	0.002	0.002	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.904	-0.940	52.920	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	121	ILE	0	0.017	0.011	46.825	0.001	0.001	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.818	-0.898	48.930	0.004	0.004	0.000	0.000	0.000	0.000
118	A	123	PHE	0	-0.023	-0.006	50.074	0.002	0.002	0.000	0.000	0.000	0.000
119	A	124	GLU	-1	-0.784	-0.866	46.976	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	125	ILE	0	-0.014	-0.010	44.661	0.001	0.001	0.000	0.000	0.000	0.000
121	A	126	ILE	0	-0.018	-0.015	46.979	0.002	0.002	0.000	0.000	0.000	0.000
122	A	127	SER	0	-0.001	-0.002	49.311	0.002	0.002	0.000	0.000	0.000	0.000
123	A	128	VAL	0	-0.004	0.010	44.392	0.002	0.002	0.000	0.000	0.000	0.000
124	A	129	LEU	0	-0.073	-0.037	42.192	0.002	0.002	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.842	-0.913	45.934	0.016	0.016	0.000	0.000	0.000	0.000
126	A	131	ALA	0	-0.065	-0.039	49.175	0.002	0.002	0.000	0.000	0.000	0.000
127	A	132	PHE	0	-0.034	-0.006	45.275	0.002	0.002	0.000	0.000	0.000	0.000
128	A	133	LEU	0	-0.030	-0.031	45.088	0.000	0.000	0.000	0.000	0.000	0.000
129	A	134	ILE	0	0.016	0.017	44.852	0.000	0.000	0.000	0.000	0.000	0.000
130	A	135	VAL	0	-0.007	-0.006	39.072	0.001	0.001	0.000	0.000	0.000	0.000
131	A	136	HIS	0	-0.012	0.017	39.820	0.001	0.001	0.000	0.000	0.000	0.000
132	A	137	HIS	0	0.055	0.019	36.838	0.004	0.004	0.000	0.000	0.000	0.000
133	A	138	PRO	0	-0.018	-0.006	32.669	0.002	0.002	0.000	0.000	0.000	0.000
134	A	139	TYR	0	-0.002	-0.030	34.844	0.003	0.003	0.000	0.000	0.000	0.000
135	A	140	THR	0	0.024	0.010	37.168	0.002	0.002	0.000	0.000	0.000	0.000
136	A	141	SER	0	0.025	0.011	35.620	0.001	0.001	0.000	0.000	0.000	0.000
137	A	142	LEU	0	-0.032	0.003	32.027	0.004	0.004	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.871	-0.937	35.983	0.066	0.066	0.000	0.000	0.000	0.000
139	A	144	GLN	0	-0.024	-0.015	39.395	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	145	ALA	0	0.034	0.014	35.757	0.002	0.002	0.000	0.000	0.000	0.000
141	A	146	PHE	0	-0.071	-0.039	37.680	0.003	0.003	0.000	0.000	0.000	0.000
142	A	147	HIS	0	-0.058	-0.029	38.850	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	148	ASP	-1	-0.919	-0.943	40.436	0.084	0.084	0.000	0.000	0.000	0.000
144	A	149	GLY	0	-0.026	-0.015	40.491	0.004	0.004	0.000	0.000	0.000	0.000
145	A	150	ILE	0	-0.073	-0.032	34.728	0.007	0.007	0.000	0.000	0.000	0.000
146	A	151	ILE	0	0.005	0.002	32.804	0.010	0.010	0.000	0.000	0.000	0.000
147	A	152	ASN	0	0.016	0.004	33.339	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	153	GLN	0	0.057	-0.001	35.385	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	154	LYS	1	0.977	0.990	28.904	-0.121	-0.121	0.000	0.000	0.000	0.000
150	A	155	GLN	0	-0.002	-0.018	30.094	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.030	0.022	31.171	0.000	0.000	0.000	0.000	0.000	0.000
152	A	157	GLU	-1	-0.923	-0.964	31.987	0.068	0.068	0.000	0.000	0.000	0.000
153	A	158	PHE	0	0.044	0.036	23.544	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.033	-0.002	28.685	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	160	TRP	0	-0.018	-0.028	29.719	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	161	SER	0	-0.034	-0.014	29.475	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	162	ILE	0	0.051	0.045	24.922	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	163	VAL	0	-0.005	0.003	27.725	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	164	ASN	0	0.012	0.032	30.438	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	165	ASP	-1	-0.773	-0.861	26.689	0.029	0.029	0.000	0.000	0.000	0.000
161	A	166	SER	0	-0.080	-0.055	27.030	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	167	TYR	0	-0.067	-0.047	28.077	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	168	ALA	0	0.070	0.031	27.266	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	169	SER	0	0.017	-0.016	25.574	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	170	SER	0	-0.034	-0.029	27.139	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	171	LEU	0	0.118	0.052	25.196	0.002	0.002	0.000	0.000	0.000	0.000
167	A	172	CYS	0	-0.062	-0.013	28.930	0.003	0.003	0.000	0.000	0.000	0.000
168	A	173	LEU	0	-0.032	-0.012	31.816	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	174	MET	0	-0.048	-0.012	25.419	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	175	ALA	0	0.018	0.008	29.313	0.011	0.011	0.000	0.000	0.000	0.000
171	A	176	HIS	0	0.018	0.026	31.455	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	177	PRO	0	0.037	0.000	33.156	0.008	0.008	0.000	0.000	0.000	0.000
173	A	178	HIS	0	0.016	-0.005	33.707	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	179	GLN	0	-0.026	-0.029	30.186	0.004	0.004	0.000	0.000	0.000	0.000
175	A	180	LEU	0	0.032	0.008	27.992	0.011	0.011	0.000	0.000	0.000	0.000
176	A	181	ALA	0	-0.003	-0.004	28.997	0.005	0.005	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.007	-0.009	29.872	0.002	0.002	0.000	0.000	0.000	0.000
178	A	183	ALA	0	0.017	0.024	25.065	0.012	0.012	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.015	0.011	25.684	0.012	0.012	0.000	0.000	0.000	0.000
180	A	185	LEU	0	-0.007	-0.016	27.060	0.003	0.003	0.000	0.000	0.000	0.000
181	A	186	LEU	0	-0.032	-0.017	24.766	0.007	0.007	0.000	0.000	0.000	0.000
182	A	187	ILE	0	0.000	-0.008	21.528	0.015	0.015	0.000	0.000	0.000	0.000
183	A	188	SER	0	-0.053	-0.024	23.565	0.011	0.011	0.000	0.000	0.000	0.000
184	A	189	CYS	0	-0.049	-0.021	25.856	0.000	0.000	0.000	0.000	0.000	0.000
185	A	190	CYS	0	-0.047	-0.016	21.979	0.014	0.014	0.000	0.000	0.000	0.000
186	A	191	ASN	0	0.001	-0.010	21.790	0.041	0.041	0.000	0.000	0.000	0.000
187	A	192	ASP	-1	-0.915	-0.941	24.637	0.174	0.174	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.898	-0.959	27.908	0.253	0.253	0.000	0.000	0.000	0.000
189	A	194	ASN	0	-0.050	-0.022	28.807	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	195	THR	0	-0.006	-0.014	30.546	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	196	ILE	0	0.040	0.034	24.979	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	197	PRO	0	0.009	0.004	29.338	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	198	LYS	1	0.933	0.979	31.555	-0.136	-0.136	0.000	0.000	0.000	0.000
194	A	199	LEU	0	-0.035	-0.019	29.345	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	200	LEU	0	-0.055	-0.043	26.841	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	201	ASP	-1	-0.896	-0.927	30.952	0.149	0.149	0.000	0.000	0.000	0.000
197	A	202	LEU	0	-0.072	-0.037	34.074	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	203	ILE	0	-0.064	-0.017	28.475	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	204	LYS	1	1.023	1.030	32.546	-0.100	-0.100	0.000	0.000	0.000	0.000
200	A	205	SER	0	0.040	0.007	31.114	0.000	0.000	0.000	0.000	0.000	0.000
201	A	206	THR	0	-0.027	-0.020	31.254	0.004	0.004	0.000	0.000	0.000	0.000
202	A	207	ASP	-1	-0.821	-0.903	31.401	0.112	0.112	0.000	0.000	0.000	0.000
203	A	208	ALA	0	0.000	0.004	27.504	0.003	0.003	0.000	0.000	0.000	0.000
204	A	209	PHE	0	0.044	0.026	23.293	0.009	0.009	0.000	0.000	0.000	0.000
205	A	210	LYS	1	0.952	0.979	25.265	-0.091	-0.091	0.000	0.000	0.000	0.000
206	A	211	VAL	0	0.038	0.031	25.819	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.012	0.003	20.733	0.003	0.003	0.000	0.000	0.000	0.000
208	A	213	LEU	0	-0.019	-0.013	21.902	0.003	0.003	0.000	0.000	0.000	0.000
209	A	214	CYS	0	-0.088	-0.054	22.763	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	215	VAL	0	0.030	0.001	19.596	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	216	GLN	0	0.019	0.034	17.225	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	217	ARG	1	0.907	0.929	19.073	-0.108	-0.108	0.000	0.000	0.000	0.000
213	A	218	ILE	0	0.025	0.011	21.313	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	219	ILE	0	0.019	0.013	15.645	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	220	SER	0	-0.005	-0.010	16.902	-0.020	-0.020	0.000	0.000	0.000	0.000
216	A	221	ILE	0	-0.065	-0.034	17.916	-0.031	-0.031	0.000	0.000	0.000	0.000
217	A	222	TYR	0	-0.025	-0.052	19.482	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	223	TYR	0	-0.078	-0.029	14.317	0.008	0.008	0.000	0.000	0.000	0.000
219	A	224	PHE	0	-0.026	-0.020	16.059	-0.041	-0.041	0.000	0.000	0.000	0.000
220	A	225	GLU	-1	-0.962	-0.975	18.855	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	226	ASP	-1	-0.831	-0.907	17.211	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	227	ILE	0	-0.091	-0.049	13.017	-0.025	-0.025	0.000	0.000	0.000	0.000
223	A	228	GLU	-1	-0.848	-0.935	16.891	-0.199	-0.199	0.000	0.000	0.000	0.000
224	A	229	ALA	0	-0.004	-0.002	20.298	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	230	ALA	0	-0.012	0.003	16.285	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	231	ALA	0	-0.048	-0.014	18.065	-0.034	-0.034	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.091	-0.033	19.002	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:TRP)