FMO DATABASE

FMODB ID: 4JRJN

Calculation Name: 1ZC6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZC6

Chain ID: A

ChEMBL ID:

UniProt ID: Q7NU07

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	285
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3327216.851721
FMO2-HF: Nuclear repulsion	3224909.345683
FMO2-HF: Total energy	-102307.506038
FMO2-MP2: Total energy	-102608.723688

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:8:PRO)

Summations of interaction energy for fragment #1(A:8:PRO)

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.
-2.142	1.973	1.016	-2.096	-3.036	0

Interaction energy analysis for fragmet #1(A:8:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.009

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	10	ILE	0	-0.066	-0.027	2.206	-2.679	0.897	1.011	-1.810	-2.777	0.002
4	A	11	ARG	1	0.976	0.977	3.584	0.202	0.741	0.005	-0.286	-0.259	-0.002
5	A	12	TYR	0	-0.002	-0.008	6.290	0.327	0.327	0.000	0.000	0.000	0.000
6	A	13	LEU	0	-0.009	-0.003	7.497	-0.112	-0.112	0.000	0.000	0.000	0.000
7	A	14	ILE	0	-0.003	-0.009	10.480	0.028	0.028	0.000	0.000	0.000	0.000
8	A	15	GLY	0	0.047	0.024	13.858	0.005	0.005	0.000	0.000	0.000	0.000
9	A	16	VAL	0	-0.027	-0.020	16.942	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.847	-0.920	19.875	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	18	GLY	0	0.041	0.001	23.423	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	19	GLY	0	0.106	0.043	25.791	0.004	0.004	0.000	0.000	0.000	0.000
13	A	20	GLY	0	-0.030	-0.026	29.494	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	21	THR	0	-0.067	-0.043	31.849	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.024	0.015	29.980	0.000	0.000	0.000	0.000	0.000	0.000
16	A	23	THR	0	-0.002	0.014	23.607	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	24	ARG	1	0.959	0.987	24.388	0.002	0.002	0.000	0.000	0.000	0.000
18	A	25	ILE	0	0.010	-0.001	18.278	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	26	ARG	1	0.833	0.918	18.262	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	27	LEU	0	0.002	0.012	13.482	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	28	HIS	0	-0.004	-0.016	12.902	0.003	0.003	0.000	0.000	0.000	0.000
22	A	29	ALA	0	0.062	0.039	10.362	-0.092	-0.092	0.000	0.000	0.000	0.000
23	A	30	SER	0	-0.038	-0.022	5.438	-0.087	-0.087	0.000	0.000	0.000	0.000
24	A	31	ASP	-1	-0.885	-0.941	7.446	0.741	0.741	0.000	0.000	0.000	0.000
25	A	32	GLY	0	0.018	0.007	9.962	-0.043	-0.043	0.000	0.000	0.000	0.000
26	A	33	THR	0	-0.024	-0.010	12.807	-0.081	-0.081	0.000	0.000	0.000	0.000
27	A	34	PRO	0	-0.061	-0.035	14.552	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	35	LEU	0	-0.030	-0.011	12.705	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	36	ALA	0	0.015	0.001	17.108	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	37	MET	0	-0.058	-0.024	19.246	0.007	0.007	0.000	0.000	0.000	0.000
31	A	38	ALA	0	0.016	0.018	21.965	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	39	GLU	-1	-0.947	-0.978	23.822	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	40	GLY	0	0.048	0.017	26.405	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	41	GLY	0	-0.041	-0.020	27.516	0.006	0.006	0.000	0.000	0.000	0.000
35	A	42	ALA	0	-0.033	0.000	28.401	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	43	SER	0	0.011	-0.017	25.945	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	44	ALA	0	0.007	0.039	27.468	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	45	LEU	0	0.036	0.008	25.671	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	46	SER	0	-0.025	-0.026	29.565	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	47	GLN	0	-0.064	-0.029	32.445	0.003	0.003	0.000	0.000	0.000	0.000
41	A	48	GLY	0	0.010	0.010	32.043	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	49	ILE	0	0.036	0.021	26.072	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	50	ALA	0	0.043	0.024	27.006	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	51	LYS	1	0.909	0.946	27.664	0.049	0.049	0.000	0.000	0.000	0.000
45	A	52	SER	0	-0.026	-0.028	26.027	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	53	TRP	0	0.072	0.015	18.016	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	54	GLN	0	0.002	0.010	23.482	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	55	ALA	0	0.004	0.017	25.615	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	56	VAL	0	0.020	0.014	20.094	0.001	0.001	0.000	0.000	0.000	0.000
50	A	57	LEU	0	-0.012	-0.020	18.982	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	58	SER	0	-0.013	0.015	21.387	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	59	THR	0	0.005	-0.011	22.742	0.006	0.006	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.016	-0.018	15.610	0.004	0.004	0.000	0.000	0.000	0.000
54	A	61	GLU	-1	-0.970	-0.978	19.369	-0.135	-0.135	0.000	0.000	0.000	0.000
55	A	62	ALA	0	0.000	0.004	20.973	0.002	0.002	0.000	0.000	0.000	0.000
56	A	63	ALA	0	-0.005	-0.008	18.907	0.007	0.007	0.000	0.000	0.000	0.000
57	A	64	PHE	0	0.023	-0.013	12.972	0.004	0.004	0.000	0.000	0.000	0.000
58	A	65	GLN	0	0.012	0.003	18.694	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	66	GLN	0	-0.070	-0.030	22.194	0.003	0.003	0.000	0.000	0.000	0.000
60	A	67	ALA	0	-0.028	0.001	17.913	0.012	0.012	0.000	0.000	0.000	0.000
61	A	68	GLY	0	-0.024	-0.003	19.598	0.005	0.005	0.000	0.000	0.000	0.000
62	A	69	LEU	0	-0.074	-0.033	14.555	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	70	PRO	0	-0.026	-0.008	16.451	0.006	0.006	0.000	0.000	0.000	0.000
64	A	71	ALA	0	0.044	0.017	16.832	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.004	0.010	12.769	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	73	PRO	0	-0.012	0.004	11.365	0.030	0.030	0.000	0.000	0.000	0.000
67	A	74	ALA	0	0.100	0.029	11.908	-0.066	-0.066	0.000	0.000	0.000	0.000
68	A	75	SER	0	0.031	0.018	9.121	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	76	ALA	0	-0.022	-0.001	7.166	-0.256	-0.256	0.000	0.000	0.000	0.000
70	A	77	CYS	0	-0.045	-0.018	7.679	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	78	ALA	0	0.011	0.011	7.479	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	79	ILE	0	-0.011	-0.004	9.296	0.086	0.086	0.000	0.000	0.000	0.000
73	A	80	GLY	0	0.043	0.026	13.060	0.000	0.000	0.000	0.000	0.000	0.000
74	A	81	LEU	0	-0.063	-0.050	15.601	0.003	0.003	0.000	0.000	0.000	0.000
75	A	82	GLY	0	0.080	0.036	19.246	0.004	0.004	0.000	0.000	0.000	0.000
76	A	83	LEU	0	-0.050	-0.006	22.590	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	84	SER	0	0.001	0.022	25.309	0.003	0.003	0.000	0.000	0.000	0.000
78	A	85	GLY	0	0.022	-0.040	28.432	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	86	VAL	0	0.071	0.054	27.417	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	87	HIS	1	0.838	0.952	29.368	0.033	0.033	0.000	0.000	0.000	0.000
81	A	88	ASN	0	0.134	0.023	25.486	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	89	ARG	1	0.902	0.961	22.060	0.068	0.068	0.000	0.000	0.000	0.000
83	A	90	GLN	0	0.012	0.012	26.527	0.000	0.000	0.000	0.000	0.000	0.000
84	A	91	TRP	0	0.012	0.005	28.392	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	92	ALA	0	0.063	0.027	24.370	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	93	GLY	0	0.016	0.015	23.573	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	94	GLU	-1	-0.958	-0.977	24.072	-0.069	-0.069	0.000	0.000	0.000	0.000
88	A	95	PHE	0	-0.002	-0.014	20.471	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.881	-0.949	19.322	-0.101	-0.101	0.000	0.000	0.000	0.000
90	A	97	SER	0	-0.046	-0.012	19.977	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	98	GLN	0	-0.063	-0.046	21.829	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	99	ALA	0	-0.014	0.011	18.037	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	100	PRO	0	-0.004	0.002	16.583	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	101	GLY	0	0.015	0.017	14.376	0.001	0.001	0.000	0.000	0.000	0.000
95	A	102	PHE	0	-0.048	-0.043	11.646	-0.056	-0.056	0.000	0.000	0.000	0.000
96	A	103	ALA	0	-0.019	0.004	6.546	0.012	0.012	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.907	0.948	7.063	0.150	0.150	0.000	0.000	0.000	0.000
98	A	105	LEU	0	0.017	0.020	10.000	0.000	0.000	0.000	0.000	0.000	0.000
99	A	106	SER	0	-0.027	-0.009	13.470	0.014	0.014	0.000	0.000	0.000	0.000
100	A	107	LEU	0	0.024	0.004	15.528	0.004	0.004	0.000	0.000	0.000	0.000
101	A	108	ALA	0	0.011	0.010	19.289	0.009	0.009	0.000	0.000	0.000	0.000
102	A	109	THR	0	0.032	0.019	22.114	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	110	ASP	-1	-0.835	-0.923	24.489	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	111	GLY	0	0.011	0.054	26.150	0.007	0.007	0.000	0.000	0.000	0.000
105	A	112	TYR	0	0.051	0.017	20.650	0.007	0.007	0.000	0.000	0.000	0.000
106	A	113	THR	0	0.021	-0.007	20.724	0.007	0.007	0.000	0.000	0.000	0.000
107	A	114	THR	0	-0.051	-0.074	23.083	0.009	0.009	0.000	0.000	0.000	0.000
108	A	115	LEU	0	-0.039	-0.009	25.525	0.006	0.006	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.031	-0.013	19.421	0.008	0.008	0.000	0.000	0.000	0.000
110	A	117	GLY	0	0.035	0.017	22.755	0.012	0.012	0.000	0.000	0.000	0.000
111	A	118	ALA	0	-0.036	0.001	23.631	0.007	0.007	0.000	0.000	0.000	0.000
112	A	119	HIS	0	0.023	0.006	26.186	0.005	0.005	0.000	0.000	0.000	0.000
113	A	120	GLY	0	0.020	0.015	22.397	0.008	0.008	0.000	0.000	0.000	0.000
114	A	121	GLY	0	-0.061	-0.037	21.057	0.016	0.016	0.000	0.000	0.000	0.000
115	A	122	GLN	0	-0.067	-0.024	22.021	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	123	PRO	0	-0.005	-0.005	25.074	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	124	GLY	0	0.049	0.019	27.861	0.002	0.002	0.000	0.000	0.000	0.000
118	A	125	ILE	0	-0.017	-0.003	30.006	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	126	ILE	0	-0.029	-0.008	29.248	0.003	0.003	0.000	0.000	0.000	0.000
120	A	127	VAL	0	0.031	0.013	32.387	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	128	ALA	0	-0.019	-0.004	31.930	0.002	0.002	0.000	0.000	0.000	0.000
122	A	129	LEU	0	0.030	0.009	34.071	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	130	GLY	0	0.007	-0.010	35.500	0.001	0.001	0.000	0.000	0.000	0.000
124	A	131	THR	0	-0.034	-0.026	36.278	0.001	0.001	0.000	0.000	0.000	0.000
125	A	132	GLY	0	0.075	0.037	36.587	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	133	SER	0	-0.098	-0.074	36.315	0.001	0.001	0.000	0.000	0.000	0.000
127	A	134	ILE	0	0.039	0.023	31.589	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	135	GLY	0	-0.005	0.015	34.068	0.002	0.002	0.000	0.000	0.000	0.000
129	A	136	GLU	-1	-0.821	-0.907	28.417	0.007	0.007	0.000	0.000	0.000	0.000
130	A	137	ALA	0	0.010	-0.004	30.497	0.003	0.003	0.000	0.000	0.000	0.000
131	A	138	LEU	0	-0.008	0.006	23.771	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	139	TYR	0	-0.019	-0.033	27.994	0.002	0.002	0.000	0.000	0.000	0.000
133	A	140	PRO	0	0.035	0.000	27.690	0.003	0.003	0.000	0.000	0.000	0.000
134	A	141	ASP	-1	-0.891	-0.937	27.524	0.044	0.044	0.000	0.000	0.000	0.000
135	A	142	GLY	0	-0.034	-0.014	24.924	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	143	SER	0	-0.052	-0.007	25.259	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	144	HIS	1	0.880	0.909	26.267	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	145	ARG	1	0.858	0.938	28.333	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	146	GLU	-1	-0.895	-0.954	30.630	0.002	0.002	0.000	0.000	0.000	0.000
140	A	147	ALA	0	-0.015	-0.004	33.204	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	148	GLY	0	0.034	0.014	36.207	0.000	0.000	0.000	0.000	0.000	0.000
142	A	149	GLY	0	0.047	0.020	35.452	0.000	0.000	0.000	0.000	0.000	0.000
143	A	150	TRP	0	-0.034	-0.016	35.966	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	151	GLY	0	-0.005	0.008	38.503	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	152	TYR	0	-0.001	0.019	39.106	0.001	0.001	0.000	0.000	0.000	0.000
146	A	153	PRO	0	-0.054	-0.050	42.051	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	154	SER	0	0.002	-0.021	43.924	0.001	0.001	0.000	0.000	0.000	0.000
148	A	155	GLY	0	0.016	0.027	41.910	0.001	0.001	0.000	0.000	0.000	0.000
149	A	156	ASP	-1	-0.907	-0.955	38.508	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	157	GLU	-1	-0.833	-0.902	40.857	0.001	0.001	0.000	0.000	0.000	0.000
151	A	158	ALA	0	0.014	0.019	41.472	0.001	0.001	0.000	0.000	0.000	0.000
152	A	159	SER	0	-0.048	-0.022	39.839	0.000	0.000	0.000	0.000	0.000	0.000
153	A	160	GLY	0	0.026	-0.012	40.322	0.000	0.000	0.000	0.000	0.000	0.000
154	A	161	ALA	0	-0.009	-0.016	41.554	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	162	TRP	0	0.036	0.027	43.329	0.000	0.000	0.000	0.000	0.000	0.000
156	A	163	LEU	0	0.006	-0.014	44.230	0.000	0.000	0.000	0.000	0.000	0.000
157	A	164	GLY	0	0.027	0.015	46.010	0.000	0.000	0.000	0.000	0.000	0.000
158	A	165	GLN	0	-0.020	-0.011	46.141	0.000	0.000	0.000	0.000	0.000	0.000
159	A	166	ARG	1	0.954	0.992	49.003	0.001	0.001	0.000	0.000	0.000	0.000
160	A	167	ALA	0	0.028	0.026	50.728	0.000	0.000	0.000	0.000	0.000	0.000
161	A	168	ALA	0	0.000	0.004	51.351	0.000	0.000	0.000	0.000	0.000	0.000
162	A	169	GLN	0	-0.010	-0.003	53.175	0.000	0.000	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.001	-0.005	54.854	0.000	0.000	0.000	0.000	0.000	0.000
164	A	171	THR	0	-0.003	-0.028	55.393	0.000	0.000	0.000	0.000	0.000	0.000
165	A	172	GLN	0	-0.034	-0.016	54.309	0.000	0.000	0.000	0.000	0.000	0.000
166	A	173	MET	0	-0.056	-0.030	58.767	0.000	0.000	0.000	0.000	0.000	0.000
167	A	174	ALA	0	-0.039	-0.013	60.970	0.000	0.000	0.000	0.000	0.000	0.000
168	A	175	LEU	0	-0.054	-0.036	59.803	0.000	0.000	0.000	0.000	0.000	0.000
169	A	176	ASP	-1	-0.880	-0.928	63.157	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	177	GLY	0	0.028	0.025	65.405	0.000	0.000	0.000	0.000	0.000	0.000
171	A	178	ARG	1	0.830	0.924	60.232	0.004	0.004	0.000	0.000	0.000	0.000
172	A	179	HIS	1	0.857	0.899	60.776	0.001	0.001	0.000	0.000	0.000	0.000
173	A	180	SER	0	0.024	0.031	64.602	0.000	0.000	0.000	0.000	0.000	0.000
174	A	181	HIS	0	0.047	0.031	61.701	0.000	0.000	0.000	0.000	0.000	0.000
175	A	182	SER	0	-0.054	-0.046	58.985	0.000	0.000	0.000	0.000	0.000	0.000
176	A	183	PRO	0	-0.022	-0.022	57.951	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	184	LEU	0	0.037	0.031	52.298	0.000	0.000	0.000	0.000	0.000	0.000
178	A	185	THR	0	0.037	0.032	55.676	0.000	0.000	0.000	0.000	0.000	0.000
179	A	186	ARG	1	0.934	0.970	57.839	0.000	0.000	0.000	0.000	0.000	0.000
180	A	187	ALA	0	0.017	0.019	53.856	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	188	VAL	0	0.013	-0.005	51.956	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	189	LEU	0	-0.021	-0.007	54.117	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	190	ASP	-1	-0.943	-0.972	55.895	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	191	PHE	0	-0.035	-0.018	46.960	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	192	VAL	0	-0.054	-0.031	51.976	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	193	GLY	0	-0.031	-0.035	53.653	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	194	GLY	0	-0.007	0.004	56.521	0.000	0.000	0.000	0.000	0.000	0.000
188	A	195	ASP	-1	-0.859	-0.944	59.534	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	196	TRP	0	0.028	0.004	59.814	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	197	GLN	0	-0.006	-0.014	59.809	0.000	0.000	0.000	0.000	0.000	0.000
191	A	198	ALA	0	0.008	0.060	56.605	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	199	MET	0	0.013	0.006	54.104	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	200	MET	0	-0.032	-0.019	55.434	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	201	ALA	0	-0.015	-0.004	54.927	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	202	TRP	0	-0.056	-0.034	47.750	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	203	ASN	0	0.019	-0.018	50.598	0.000	0.000	0.000	0.000	0.000	0.000
197	A	204	GLY	0	-0.011	0.010	51.497	0.000	0.000	0.000	0.000	0.000	0.000
198	A	205	ARG	1	0.909	0.962	48.163	0.014	0.014	0.000	0.000	0.000	0.000
199	A	206	ALA	0	-0.009	0.013	47.038	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	207	THR	0	0.007	-0.005	42.150	0.000	0.000	0.000	0.000	0.000	0.000
201	A	208	PRO	0	0.082	0.030	39.943	0.001	0.001	0.000	0.000	0.000	0.000
202	A	209	ALA	0	0.029	0.008	38.857	0.002	0.002	0.000	0.000	0.000	0.000
203	A	210	GLN	0	-0.048	-0.023	40.675	0.002	0.002	0.000	0.000	0.000	0.000
204	A	211	PHE	0	0.050	0.023	44.262	0.001	0.001	0.000	0.000	0.000	0.000
205	A	212	ALA	0	0.030	0.025	40.885	0.001	0.001	0.000	0.000	0.000	0.000
206	A	213	ARG	1	0.889	0.950	42.395	0.013	0.013	0.000	0.000	0.000	0.000
207	A	214	LEU	0	0.015	0.007	44.175	0.001	0.001	0.000	0.000	0.000	0.000
208	A	215	ALA	0	0.013	0.019	43.456	0.001	0.001	0.000	0.000	0.000	0.000
209	A	216	PRO	0	0.001	-0.003	43.674	0.001	0.001	0.000	0.000	0.000	0.000
210	A	217	LEU	0	0.019	0.010	45.984	0.001	0.001	0.000	0.000	0.000	0.000
211	A	218	VAL	0	-0.005	0.002	48.211	0.001	0.001	0.000	0.000	0.000	0.000
212	A	219	LEU	0	-0.001	-0.009	43.590	0.001	0.001	0.000	0.000	0.000	0.000
213	A	220	SER	0	-0.086	-0.043	48.264	0.001	0.001	0.000	0.000	0.000	0.000
214	A	221	ALA	0	0.015	-0.003	50.665	0.001	0.001	0.000	0.000	0.000	0.000
215	A	222	ALA	0	0.038	0.028	51.218	0.000	0.000	0.000	0.000	0.000	0.000
216	A	223	ARG	1	0.933	0.970	48.940	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	224	VAL	0	-0.046	-0.024	54.741	0.000	0.000	0.000	0.000	0.000	0.000
218	A	225	ASP	-1	-0.795	-0.891	56.297	0.002	0.002	0.000	0.000	0.000	0.000
219	A	226	PRO	0	0.050	0.008	56.369	0.000	0.000	0.000	0.000	0.000	0.000
220	A	227	GLU	-1	-0.881	-0.932	56.801	0.002	0.002	0.000	0.000	0.000	0.000
221	A	228	ALA	0	-0.028	-0.021	52.449	0.000	0.000	0.000	0.000	0.000	0.000
222	A	229	ASP	-1	-0.868	-0.923	51.889	0.008	0.008	0.000	0.000	0.000	0.000
223	A	230	ALA	0	0.028	0.019	52.339	0.001	0.001	0.000	0.000	0.000	0.000
224	A	231	LEU	0	-0.041	-0.017	50.080	0.000	0.000	0.000	0.000	0.000	0.000
225	A	232	LEU	0	-0.011	0.003	46.702	0.000	0.000	0.000	0.000	0.000	0.000
226	A	233	ARG	1	0.954	0.977	47.602	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	234	GLN	0	-0.025	0.006	48.965	0.001	0.001	0.000	0.000	0.000	0.000
228	A	235	ALA	0	-0.014	-0.006	44.364	0.000	0.000	0.000	0.000	0.000	0.000
229	A	236	GLY	0	-0.001	-0.010	44.444	0.001	0.001	0.000	0.000	0.000	0.000
230	A	237	GLU	-1	-0.968	-0.995	44.813	0.011	0.011	0.000	0.000	0.000	0.000
231	A	238	ASP	-1	-0.835	-0.928	44.039	0.007	0.007	0.000	0.000	0.000	0.000
232	A	239	ALA	0	-0.037	-0.018	40.481	0.001	0.001	0.000	0.000	0.000	0.000
233	A	240	TRP	0	-0.020	-0.017	40.669	0.001	0.001	0.000	0.000	0.000	0.000
234	A	241	ALA	0	0.011	0.002	42.238	0.001	0.001	0.000	0.000	0.000	0.000
235	A	242	ILE	0	-0.022	-0.005	37.323	0.001	0.001	0.000	0.000	0.000	0.000
236	A	243	ALA	0	-0.012	-0.017	37.665	0.001	0.001	0.000	0.000	0.000	0.000
237	A	244	ARG	1	0.883	0.936	38.643	-0.020	-0.020	0.000	0.000	0.000	0.000
238	A	245	ALA	0	-0.004	0.008	39.793	0.000	0.000	0.000	0.000	0.000	0.000
239	A	246	LEU	0	-0.089	-0.034	33.983	0.000	0.000	0.000	0.000	0.000	0.000
240	A	247	ASP	-1	-0.759	-0.867	36.228	0.036	0.036	0.000	0.000	0.000	0.000
241	A	248	PRO	0	-0.028	0.002	38.160	0.000	0.000	0.000	0.000	0.000	0.000
242	A	249	GLN	0	-0.047	-0.032	40.803	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	250	ASP	-1	-0.946	-0.960	39.448	0.027	0.027	0.000	0.000	0.000	0.000
244	A	251	GLU	-1	-0.958	-0.990	37.152	0.037	0.037	0.000	0.000	0.000	0.000
245	A	252	LEU	0	-0.084	-0.039	31.680	0.005	0.005	0.000	0.000	0.000	0.000
246	A	253	PRO	0	0.000	-0.002	31.348	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	254	VAL	0	0.007	-0.001	33.228	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	255	ALA	0	0.025	0.023	31.833	0.001	0.001	0.000	0.000	0.000	0.000
249	A	256	LEU	0	-0.022	0.003	33.925	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	257	CYS	0	-0.022	-0.009	31.125	0.002	0.002	0.000	0.000	0.000	0.000
251	A	258	GLY	0	0.054	0.028	32.769	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	259	GLY	0	-0.017	-0.021	34.044	0.002	0.002	0.000	0.000	0.000	0.000
253	A	260	LEU	0	0.006	-0.005	36.393	0.001	0.001	0.000	0.000	0.000	0.000
254	A	261	GLY	0	0.053	0.021	37.353	0.001	0.001	0.000	0.000	0.000	0.000
255	A	262	GLN	0	-0.045	-0.019	35.869	0.001	0.001	0.000	0.000	0.000	0.000
256	A	263	ALA	0	-0.025	-0.014	38.852	0.001	0.001	0.000	0.000	0.000	0.000
257	A	264	LEU	0	0.033	0.010	41.721	0.000	0.000	0.000	0.000	0.000	0.000
258	A	265	ARG	1	0.970	0.999	39.260	-0.025	-0.025	0.000	0.000	0.000	0.000
259	A	266	ASP	-1	-0.928	-0.975	43.523	0.017	0.017	0.000	0.000	0.000	0.000
260	A	267	TRP	0	-0.076	-0.055	46.528	0.000	0.000	0.000	0.000	0.000	0.000
261	A	268	LEU	0	-0.019	-0.003	41.370	0.000	0.000	0.000	0.000	0.000	0.000
262	A	269	PRO	0	-0.011	0.002	45.186	0.000	0.000	0.000	0.000	0.000	0.000
263	A	270	PRO	0	-0.013	-0.021	46.141	0.001	0.001	0.000	0.000	0.000	0.000
264	A	271	GLY	0	0.041	0.022	46.370	0.001	0.001	0.000	0.000	0.000	0.000
265	A	272	PHE	0	0.025	0.025	38.932	0.002	0.002	0.000	0.000	0.000	0.000
266	A	273	ARG	1	0.953	0.962	41.755	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	274	GLN	0	-0.073	-0.034	41.782	0.000	0.000	0.000	0.000	0.000	0.000
268	A	275	ARG	1	0.950	0.993	38.047	-0.029	-0.029	0.000	0.000	0.000	0.000
269	A	276	LEU	0	-0.072	-0.022	37.426	0.002	0.002	0.000	0.000	0.000	0.000
270	A	277	VAL	0	0.009	0.020	32.556	0.001	0.001	0.000	0.000	0.000	0.000
271	A	278	ALA	0	-0.058	-0.044	33.109	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	279	PRO	0	-0.011	-0.014	29.283	0.004	0.004	0.000	0.000	0.000	0.000
273	A	280	GLN	0	-0.030	-0.018	24.842	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	281	GLY	0	-0.027	-0.013	23.865	0.004	0.004	0.000	0.000	0.000	0.000
275	A	282	ASP	-1	-0.843	-0.919	23.427	0.024	0.024	0.000	0.000	0.000	0.000
276	A	283	SER	0	0.064	0.025	23.534	0.007	0.007	0.000	0.000	0.000	0.000
277	A	284	ALA	0	0.014	0.016	20.587	0.000	0.000	0.000	0.000	0.000	0.000
278	A	285	GLN	0	0.017	-0.023	19.138	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	286	GLY	0	0.042	0.029	18.927	0.017	0.017	0.000	0.000	0.000	0.000
280	A	287	ALA	0	-0.041	-0.017	18.336	0.004	0.004	0.000	0.000	0.000	0.000
281	A	288	LEU	0	-0.039	-0.022	13.516	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	289	LEU	0	0.000	0.004	14.276	0.019	0.019	0.000	0.000	0.000	0.000
283	A	290	LEU	0	-0.011	0.015	15.577	0.013	0.013	0.000	0.000	0.000	0.000
284	A	291	LEU	0	-0.105	-0.036	10.401	-0.019	-0.019	0.000	0.000	0.000	0.000
285	A	292	GLN	0	-0.066	-0.029	10.706	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:PRO)