FMO DATABASE

FMODB ID: 947M2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2790810.237441
FMO2-HF: Nuclear repulsion	2699184.678999
FMO2-HF: Total energy	-91625.558442
FMO2-MP2: Total energy	-91890.195394

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.
-3.689	-0.966	0.111	-0.818	-2.015	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 : 0.021 / q_NPA : -0.010

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	0.060	0.033	3.574	-3.707	-1.356	0.113	-0.777	-1.686	0.003
4	A	9	SER	0	0.021	0.014	4.025	-0.457	-0.139	-0.001	-0.037	-0.281	0.000
5	A	10	GLN	0	0.013	0.005	5.058	0.309	0.363	-0.001	-0.004	-0.048	0.000
6	A	11	LEU	0	0.012	0.014	7.369	0.043	0.043	0.000	0.000	0.000	0.000
7	A	12	THR	0	-0.002	-0.020	8.279	0.001	0.001	0.000	0.000	0.000	0.000
8	A	13	GLN	0	-0.029	-0.016	10.544	0.052	0.052	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.029	-0.006	11.955	0.036	0.036	0.000	0.000	0.000	0.000
10	A	15	PHE	0	-0.037	-0.019	11.899	0.046	0.046	0.000	0.000	0.000	0.000
11	A	16	LEU	0	0.013	0.009	15.689	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	17	SER	0	-0.012	-0.026	17.973	0.022	0.022	0.000	0.000	0.000	0.000
13	A	18	THR	0	-0.036	-0.003	17.541	0.019	0.019	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.918	-0.961	19.568	0.004	0.004	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.045	-0.029	22.416	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-0.847	-0.903	24.095	-0.078	-0.078	0.000	0.000	0.000	0.000
17	A	22	SER	0	-0.053	-0.019	26.955	0.002	0.002	0.000	0.000	0.000	0.000
18	A	23	LEU	0	-0.053	-0.032	26.707	0.008	0.008	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.958	-0.976	26.598	0.059	0.059	0.000	0.000	0.000	0.000
20	A	25	PRO	0	-0.008	-0.007	27.783	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	26	THR	0	0.008	0.006	26.105	0.009	0.009	0.000	0.000	0.000	0.000
22	A	27	CYS	0	-0.071	-0.031	24.131	0.002	0.002	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.020	-0.011	21.364	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	29	SER	0	0.022	0.016	23.595	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.868	0.894	21.197	0.202	0.202	0.000	0.000	0.000	0.000
26	A	31	ASP	-1	-0.816	-0.879	26.103	-0.085	-0.085	0.000	0.000	0.000	0.000
27	A	32	THR	0	-0.091	-0.040	27.456	0.011	0.011	0.000	0.000	0.000	0.000
28	A	33	ILE	0	0.072	0.032	23.468	0.011	0.011	0.000	0.000	0.000	0.000
29	A	34	TYR	0	-0.019	-0.008	28.160	0.006	0.006	0.000	0.000	0.000	0.000
30	A	35	GLN	0	0.034	0.007	31.079	0.012	0.012	0.000	0.000	0.000	0.000
31	A	36	TRP	0	-0.031	-0.009	29.905	0.004	0.004	0.000	0.000	0.000	0.000
32	A	37	LYS	1	0.926	0.963	27.193	0.057	0.057	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.024	0.009	33.035	0.001	0.001	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.032	-0.027	36.199	0.003	0.003	0.000	0.000	0.000	0.000
35	A	40	GLN	0	-0.019	-0.002	32.408	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	41	THR	0	0.021	0.002	36.113	0.001	0.001	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.039	-0.018	38.461	0.001	0.001	0.000	0.000	0.000	0.000
38	A	43	GLY	0	0.008	-0.014	40.681	0.002	0.002	0.000	0.000	0.000	0.000
39	A	44	ASP	-1	-0.866	-0.943	37.888	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.755	0.887	41.464	0.026	0.026	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.053	-0.031	44.296	0.001	0.001	0.000	0.000	0.000	0.000
42	A	47	ARG	1	0.890	0.950	44.158	0.012	0.012	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.008	0.008	43.449	0.003	0.003	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.928	0.957	42.292	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	50	GLN	0	0.104	0.033	34.718	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	51	ARG	1	0.845	0.899	38.702	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	52	VAL	0	0.013	0.011	40.603	0.000	0.000	0.000	0.000	0.000	0.000
48	A	53	LEU	0	0.018	0.038	37.961	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.041	0.021	36.476	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	55	THR	0	-0.014	-0.041	37.461	0.001	0.001	0.000	0.000	0.000	0.000
51	A	56	ALA	0	0.009	0.014	40.374	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	57	ILE	0	-0.008	0.000	33.835	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	58	VAL	0	0.010	-0.006	35.507	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	59	LEU	0	-0.036	-0.010	37.435	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	60	LEU	0	0.041	0.010	36.968	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.742	0.859	30.930	0.013	0.013	0.000	0.000	0.000	0.000
57	A	62	ARG	1	0.884	0.928	36.277	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	63	TYR	0	-0.057	-0.060	38.675	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	64	MET	0	-0.021	-0.014	36.388	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	65	LEU	0	-0.016	0.015	34.575	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.782	0.863	37.410	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	67	LYS	1	0.800	0.897	38.857	0.037	0.037	0.000	0.000	0.000	0.000
63	A	68	ASN	0	0.004	-0.007	40.660	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	69	GLU	-1	-0.853	-0.935	42.472	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.861	-0.926	39.863	-0.047	-0.047	0.000	0.000	0.000	0.000
66	A	71	LYS	1	0.762	0.876	43.643	0.021	0.021	0.000	0.000	0.000	0.000
67	A	72	GLY	0	-0.001	0.006	45.001	0.001	0.001	0.000	0.000	0.000	0.000
68	A	73	PHE	0	-0.018	-0.014	45.084	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	74	SER	0	-0.019	-0.030	42.723	0.000	0.000	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.063	0.030	36.009	0.004	0.004	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.819	-0.886	39.935	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	77	ALA	0	-0.005	-0.003	42.332	0.004	0.004	0.000	0.000	0.000	0.000
73	A	78	LEU	0	0.013	0.021	40.557	0.004	0.004	0.000	0.000	0.000	0.000
74	A	79	VAL	0	0.034	0.024	38.817	0.004	0.004	0.000	0.000	0.000	0.000
75	A	80	ALA	0	0.003	-0.001	41.877	0.004	0.004	0.000	0.000	0.000	0.000
76	A	81	THR	0	-0.031	-0.029	45.259	0.003	0.003	0.000	0.000	0.000	0.000
77	A	82	CYS	0	-0.044	-0.014	42.043	0.003	0.003	0.000	0.000	0.000	0.000
78	A	83	ILE	0	0.022	0.011	41.232	0.004	0.004	0.000	0.000	0.000	0.000
79	A	84	TYR	0	-0.035	-0.023	44.523	0.003	0.003	0.000	0.000	0.000	0.000
80	A	85	LEU	0	0.003	0.004	45.893	0.002	0.002	0.000	0.000	0.000	0.000
81	A	86	SER	0	0.004	-0.017	42.880	0.004	0.004	0.000	0.000	0.000	0.000
82	A	87	CYS	0	-0.068	-0.038	45.617	0.002	0.002	0.000	0.000	0.000	0.000
83	A	88	LYS	1	0.724	0.837	48.163	0.004	0.004	0.000	0.000	0.000	0.000
84	A	89	VAL	0	0.003	0.009	46.541	0.001	0.001	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.809	-0.855	44.029	0.021	0.021	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.937	-0.963	47.500	0.018	0.018	0.000	0.000	0.000	0.000
87	A	92	CYS	0	-0.087	-0.034	47.941	0.001	0.001	0.000	0.000	0.000	0.000
88	A	93	PRO	0	0.029	0.022	49.768	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	94	VAL	0	0.038	0.009	49.520	0.000	0.000	0.000	0.000	0.000	0.000
90	A	95	HIS	0	-0.033	-0.016	52.426	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	96	ILE	0	0.078	0.029	53.806	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.944	0.976	54.038	0.009	0.009	0.000	0.000	0.000	0.000
93	A	98	THR	0	0.019	0.007	51.828	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	99	ILE	0	0.064	0.047	48.302	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	100	CYS	0	-0.045	-0.014	49.873	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	101	ASN	0	-0.098	-0.061	51.729	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	102	GLU	-1	-0.798	-0.894	48.259	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	103	ALA	0	0.030	0.028	46.556	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	104	ASN	0	-0.038	-0.040	47.088	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	105	ASP	-1	-0.925	-0.955	49.441	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	106	LEU	0	-0.056	-0.019	42.232	0.001	0.001	0.000	0.000	0.000	0.000
102	A	107	TRP	0	0.018	0.008	40.669	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	108	SER	0	0.024	0.014	45.561	0.002	0.002	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.019	-0.017	44.555	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	110	LYS	1	0.931	0.953	45.959	0.062	0.062	0.000	0.000	0.000	0.000
106	A	111	VAL	0	0.017	0.012	49.554	0.001	0.001	0.000	0.000	0.000	0.000
107	A	112	LYS	1	0.933	0.986	50.525	0.028	0.028	0.000	0.000	0.000	0.000
108	A	113	LEU	0	0.030	0.024	47.304	0.002	0.002	0.000	0.000	0.000	0.000
109	A	114	SER	0	-0.004	-0.028	51.928	0.002	0.002	0.000	0.000	0.000	0.000
110	A	115	ARG	1	0.977	0.955	54.311	0.012	0.012	0.000	0.000	0.000	0.000
111	A	116	SER	0	-0.036	-0.013	55.900	0.001	0.001	0.000	0.000	0.000	0.000
112	A	117	ASN	0	0.033	0.034	51.884	0.000	0.000	0.000	0.000	0.000	0.000
113	A	118	ILE	0	0.058	0.019	49.748	0.000	0.000	0.000	0.000	0.000	0.000
114	A	119	SER	0	-0.018	-0.006	51.328	0.002	0.002	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.853	-0.918	52.755	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	121	ILE	0	0.012	0.010	46.602	0.001	0.001	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.784	-0.858	48.640	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	123	PHE	0	-0.025	-0.009	50.273	0.002	0.002	0.000	0.000	0.000	0.000
119	A	124	GLU	-1	-0.756	-0.841	46.704	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	125	ILE	0	-0.005	-0.009	44.650	0.001	0.001	0.000	0.000	0.000	0.000
121	A	126	ILE	0	-0.016	-0.017	46.912	0.002	0.002	0.000	0.000	0.000	0.000
122	A	127	SER	0	-0.011	-0.006	49.382	0.002	0.002	0.000	0.000	0.000	0.000
123	A	128	VAL	0	-0.016	0.003	44.133	0.001	0.001	0.000	0.000	0.000	0.000
124	A	129	LEU	0	-0.037	-0.016	42.105	0.002	0.002	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.836	-0.896	45.789	0.007	0.007	0.000	0.000	0.000	0.000
126	A	131	ALA	0	-0.017	-0.008	49.043	0.002	0.002	0.000	0.000	0.000	0.000
127	A	132	PHE	0	-0.029	0.004	44.939	0.003	0.003	0.000	0.000	0.000	0.000
128	A	133	LEU	0	-0.027	-0.029	44.586	0.000	0.000	0.000	0.000	0.000	0.000
129	A	134	ILE	0	0.015	0.015	44.374	0.000	0.000	0.000	0.000	0.000	0.000
130	A	135	VAL	0	-0.005	-0.002	38.829	0.001	0.001	0.000	0.000	0.000	0.000
131	A	136	HIS	0	0.004	0.023	39.811	0.001	0.001	0.000	0.000	0.000	0.000
132	A	137	HIS	0	0.044	0.007	36.831	0.003	0.003	0.000	0.000	0.000	0.000
133	A	138	PRO	0	0.005	0.006	32.614	0.002	0.002	0.000	0.000	0.000	0.000
134	A	139	TYR	0	0.003	-0.020	34.559	0.003	0.003	0.000	0.000	0.000	0.000
135	A	140	THR	0	0.025	0.012	36.971	0.001	0.001	0.000	0.000	0.000	0.000
136	A	141	SER	0	0.020	0.005	35.445	0.001	0.001	0.000	0.000	0.000	0.000
137	A	142	LEU	0	-0.049	-0.005	31.817	0.005	0.005	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.888	-0.933	35.640	0.059	0.059	0.000	0.000	0.000	0.000
139	A	144	GLN	0	-0.024	-0.014	39.193	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	145	ALA	0	0.044	0.021	35.380	0.002	0.002	0.000	0.000	0.000	0.000
141	A	146	PHE	0	-0.065	-0.036	37.440	0.004	0.004	0.000	0.000	0.000	0.000
142	A	147	HIS	0	-0.064	-0.052	38.606	0.000	0.000	0.000	0.000	0.000	0.000
143	A	148	ASP	-1	-0.887	-0.925	39.829	0.078	0.078	0.000	0.000	0.000	0.000
144	A	149	GLY	0	-0.033	-0.008	39.842	0.004	0.004	0.000	0.000	0.000	0.000
145	A	150	ILE	0	-0.036	-0.017	34.181	0.008	0.008	0.000	0.000	0.000	0.000
146	A	151	ILE	0	0.006	0.004	32.414	0.010	0.010	0.000	0.000	0.000	0.000
147	A	152	ASN	0	0.023	0.008	32.210	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	153	GLN	0	0.052	0.003	34.839	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	154	LYS	1	0.983	0.999	28.100	-0.110	-0.110	0.000	0.000	0.000	0.000
150	A	155	GLN	0	0.001	-0.007	29.524	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.032	0.025	30.983	0.000	0.000	0.000	0.000	0.000	0.000
152	A	157	GLU	-1	-0.911	-0.942	31.377	0.055	0.055	0.000	0.000	0.000	0.000
153	A	158	PHE	0	0.055	0.036	23.195	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.035	0.009	28.413	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	160	TRP	0	-0.002	-0.017	29.562	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	161	SER	0	-0.067	-0.054	29.293	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	162	ILE	0	0.037	0.026	24.757	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	163	VAL	0	-0.026	-0.014	27.371	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	164	ASN	0	0.007	0.020	30.134	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	165	ASP	-1	-0.776	-0.855	26.170	0.007	0.007	0.000	0.000	0.000	0.000
161	A	166	SER	0	-0.061	-0.044	26.719	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	167	TYR	0	-0.026	-0.015	27.766	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	168	ALA	0	0.052	0.020	26.521	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	169	SER	0	0.027	-0.003	25.224	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	170	SER	0	-0.042	-0.031	26.643	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	171	LEU	0	0.096	0.026	24.933	0.003	0.003	0.000	0.000	0.000	0.000
167	A	172	CYS	0	-0.057	-0.013	28.869	0.004	0.004	0.000	0.000	0.000	0.000
168	A	173	LEU	0	-0.043	-0.013	31.667	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	174	MET	0	-0.022	0.004	25.344	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	175	ALA	0	-0.001	0.000	29.114	0.010	0.010	0.000	0.000	0.000	0.000
171	A	176	HIS	0	0.020	0.020	31.244	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	177	PRO	0	0.040	0.004	32.787	0.006	0.006	0.000	0.000	0.000	0.000
173	A	178	HIS	0	-0.003	-0.008	33.566	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	179	GLN	0	-0.004	-0.012	29.983	0.003	0.003	0.000	0.000	0.000	0.000
175	A	180	LEU	0	0.049	0.017	28.010	0.010	0.010	0.000	0.000	0.000	0.000
176	A	181	ALA	0	-0.004	-0.004	28.924	0.004	0.004	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.057	-0.045	29.506	0.002	0.002	0.000	0.000	0.000	0.000
178	A	183	ALA	0	0.010	0.012	24.893	0.013	0.013	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.019	0.012	25.192	0.011	0.011	0.000	0.000	0.000	0.000
180	A	185	LEU	0	-0.007	-0.009	26.832	0.003	0.003	0.000	0.000	0.000	0.000
181	A	186	LEU	0	0.006	0.002	24.227	0.007	0.007	0.000	0.000	0.000	0.000
182	A	187	ILE	0	-0.008	0.001	21.121	0.017	0.017	0.000	0.000	0.000	0.000
183	A	188	SER	0	-0.060	-0.032	23.263	0.009	0.009	0.000	0.000	0.000	0.000
184	A	189	CYS	0	-0.052	-0.029	25.974	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	190	CYS	0	-0.042	-0.011	21.276	0.013	0.013	0.000	0.000	0.000	0.000
186	A	191	ASN	0	-0.010	-0.015	21.074	0.043	0.043	0.000	0.000	0.000	0.000
187	A	192	ASP	-1	-0.874	-0.925	24.183	0.158	0.158	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.929	-0.966	27.432	0.234	0.234	0.000	0.000	0.000	0.000
189	A	194	ASN	0	-0.025	-0.023	28.434	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	195	THR	0	-0.034	-0.023	30.220	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	196	ILE	0	0.012	0.015	24.615	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	197	PRO	0	0.004	-0.006	28.698	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	198	LYS	1	0.888	0.956	31.165	-0.127	-0.127	0.000	0.000	0.000	0.000
194	A	199	LEU	0	-0.026	-0.017	28.705	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	200	LEU	0	-0.052	-0.027	26.434	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	201	ASP	-1	-0.889	-0.935	30.558	0.142	0.142	0.000	0.000	0.000	0.000
197	A	202	LEU	0	-0.045	-0.018	33.718	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	203	ILE	0	-0.072	-0.013	28.085	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	204	LYS	1	0.984	1.004	32.087	-0.090	-0.090	0.000	0.000	0.000	0.000
200	A	205	SER	0	0.033	-0.001	30.979	0.002	0.002	0.000	0.000	0.000	0.000
201	A	206	THR	0	-0.021	-0.018	30.999	0.004	0.004	0.000	0.000	0.000	0.000
202	A	207	ASP	-1	-0.790	-0.881	31.364	0.099	0.099	0.000	0.000	0.000	0.000
203	A	208	ALA	0	0.017	0.013	27.280	0.001	0.001	0.000	0.000	0.000	0.000
204	A	209	PHE	0	0.032	0.020	23.470	0.009	0.009	0.000	0.000	0.000	0.000
205	A	210	LYS	1	0.927	0.959	25.357	-0.077	-0.077	0.000	0.000	0.000	0.000
206	A	211	VAL	0	0.020	0.017	25.516	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.016	0.005	20.544	0.002	0.002	0.000	0.000	0.000	0.000
208	A	213	LEU	0	-0.014	0.002	21.544	0.003	0.003	0.000	0.000	0.000	0.000
209	A	214	CYS	0	-0.027	-0.021	22.669	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	215	VAL	0	0.015	0.004	19.375	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	216	GLN	0	0.034	0.027	16.633	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	217	ARG	1	0.876	0.911	18.778	-0.079	-0.079	0.000	0.000	0.000	0.000
213	A	218	ILE	0	0.037	0.010	21.348	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	219	ILE	0	-0.010	0.003	15.546	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	220	SER	0	-0.005	-0.014	17.114	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	221	ILE	0	-0.052	-0.020	18.096	-0.031	-0.031	0.000	0.000	0.000	0.000
217	A	222	TYR	0	-0.011	-0.026	18.911	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	223	TYR	0	-0.070	-0.044	14.317	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	224	PHE	0	-0.050	-0.032	15.913	-0.052	-0.052	0.000	0.000	0.000	0.000
220	A	225	GLU	-1	-0.878	-0.925	18.739	-0.074	-0.074	0.000	0.000	0.000	0.000
221	A	226	ASP	-1	-0.830	-0.914	17.342	-0.059	-0.059	0.000	0.000	0.000	0.000
222	A	227	ILE	0	-0.061	-0.032	13.110	-0.029	-0.029	0.000	0.000	0.000	0.000
223	A	228	GLU	-1	-0.811	-0.876	16.669	-0.241	-0.241	0.000	0.000	0.000	0.000
224	A	229	ALA	0	0.004	0.000	20.071	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	230	ALA	0	-0.016	-0.006	16.202	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	231	ALA	0	-0.052	-0.021	18.177	-0.030	-0.030	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.115	-0.043	18.998	0.019	0.019	0.000	0.000	0.000	0.000

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