FMO DATABASE

FMODB ID: 5JZJZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3329606.40882
FMO2-HF: Nuclear repulsion	3227297.544445
FMO2-HF: Total energy	-102308.864375
FMO2-MP2: Total energy	-102609.958292

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.
-4.291	0.185	1.109	-2.313	-3.272	0.002

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 : 0.023 / q_NPA : 0.011

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	-0.080	-0.032	2.422	-3.518	0.322	1.102	-1.928	-3.014	0.005
4	A	11	ARG	1	0.974	0.973	3.497	-0.825	-0.189	0.007	-0.385	-0.258	-0.003
5	A	12	TYR	0	0.017	-0.001	6.220	0.347	0.347	0.000	0.000	0.000	0.000
6	A	13	LEU	0	-0.018	-0.003	7.657	-0.081	-0.081	0.000	0.000	0.000	0.000
7	A	14	ILE	0	-0.014	-0.020	10.395	0.042	0.042	0.000	0.000	0.000	0.000
8	A	15	GLY	0	0.053	0.032	13.828	0.017	0.017	0.000	0.000	0.000	0.000
9	A	16	VAL	0	-0.030	-0.021	16.892	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.839	-0.913	19.876	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	18	GLY	0	0.047	0.008	23.414	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	19	GLY	0	0.106	0.044	25.828	0.006	0.006	0.000	0.000	0.000	0.000
13	A	20	GLY	0	-0.037	-0.029	29.536	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	21	THR	0	-0.058	-0.039	31.813	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.013	0.010	29.995	0.000	0.000	0.000	0.000	0.000	0.000
16	A	23	THR	0	-0.005	0.001	23.527	0.001	0.001	0.000	0.000	0.000	0.000
17	A	24	ARG	1	0.814	0.905	24.350	0.033	0.033	0.000	0.000	0.000	0.000
18	A	25	ILE	0	-0.005	-0.007	18.298	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	26	ARG	1	0.838	0.906	18.253	0.029	0.029	0.000	0.000	0.000	0.000
20	A	27	LEU	0	-0.001	0.007	13.620	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	28	HIS	0	0.003	-0.019	12.769	0.024	0.024	0.000	0.000	0.000	0.000
22	A	29	ALA	0	0.061	0.042	10.174	-0.102	-0.102	0.000	0.000	0.000	0.000
23	A	30	SER	0	-0.032	-0.016	5.200	-0.062	-0.062	0.000	0.000	0.000	0.000
24	A	31	ASP	-1	-0.877	-0.920	7.176	0.293	0.293	0.000	0.000	0.000	0.000
25	A	32	GLY	0	0.023	0.005	9.611	0.030	0.030	0.000	0.000	0.000	0.000
26	A	33	THR	0	-0.048	-0.035	12.500	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	34	PRO	0	-0.044	-0.023	14.297	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	35	LEU	0	-0.028	-0.012	12.517	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	36	ALA	0	0.016	0.007	16.918	0.005	0.005	0.000	0.000	0.000	0.000
30	A	37	MET	0	-0.051	-0.025	19.111	0.002	0.002	0.000	0.000	0.000	0.000
31	A	38	ALA	0	0.021	0.026	21.842	0.002	0.002	0.000	0.000	0.000	0.000
32	A	39	GLU	-1	-0.847	-0.912	23.771	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	40	GLY	0	0.035	0.016	26.368	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	41	GLY	0	-0.024	-0.013	27.532	0.007	0.007	0.000	0.000	0.000	0.000
35	A	42	ALA	0	-0.040	0.002	28.452	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	43	SER	0	0.011	-0.014	25.976	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	44	ALA	0	0.012	0.041	27.359	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	45	LEU	0	0.036	0.007	25.150	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	46	SER	0	-0.026	-0.015	29.231	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	47	GLN	0	-0.062	-0.031	32.171	0.002	0.002	0.000	0.000	0.000	0.000
41	A	48	GLY	0	0.014	0.013	31.665	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	49	ILE	0	0.029	0.019	25.581	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	50	ALA	0	0.049	0.027	26.658	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	51	LYS	1	0.893	0.946	27.484	0.053	0.053	0.000	0.000	0.000	0.000
45	A	52	SER	0	-0.008	-0.015	25.798	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	53	TRP	0	0.079	0.017	17.545	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	54	GLN	0	-0.004	-0.001	23.548	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	55	ALA	0	0.006	0.020	25.740	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	56	VAL	0	0.019	0.022	20.216	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	57	LEU	0	-0.008	-0.018	18.863	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	58	SER	0	0.000	0.018	21.509	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	59	THR	0	0.002	-0.026	22.713	0.003	0.003	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.035	-0.017	15.768	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	61	GLU	-1	-0.936	-0.974	19.388	-0.161	-0.161	0.000	0.000	0.000	0.000
55	A	62	ALA	0	-0.009	0.005	21.028	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	63	ALA	0	0.002	0.000	18.905	0.004	0.004	0.000	0.000	0.000	0.000
57	A	64	PHE	0	0.020	-0.016	12.870	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	65	GLN	0	-0.022	-0.016	18.662	0.010	0.010	0.000	0.000	0.000	0.000
59	A	66	GLN	0	-0.072	-0.037	22.158	0.006	0.006	0.000	0.000	0.000	0.000
60	A	67	ALA	0	-0.030	-0.001	17.769	0.010	0.010	0.000	0.000	0.000	0.000
61	A	68	GLY	0	-0.022	-0.002	19.458	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	69	LEU	0	-0.064	-0.025	14.374	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	70	PRO	0	-0.026	-0.010	16.451	0.013	0.013	0.000	0.000	0.000	0.000
64	A	71	ALA	0	0.021	0.005	16.859	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.019	0.015	12.896	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	73	PRO	0	-0.013	0.004	11.592	0.039	0.039	0.000	0.000	0.000	0.000
67	A	74	ALA	0	0.090	0.026	12.094	-0.072	-0.072	0.000	0.000	0.000	0.000
68	A	75	SER	0	0.037	0.021	9.448	-0.044	-0.044	0.000	0.000	0.000	0.000
69	A	76	ALA	0	-0.023	-0.003	7.375	-0.182	-0.182	0.000	0.000	0.000	0.000
70	A	77	CYS	0	-0.051	-0.018	7.778	-0.123	-0.123	0.000	0.000	0.000	0.000
71	A	78	ALA	0	0.011	0.010	7.407	0.030	0.030	0.000	0.000	0.000	0.000
72	A	79	ILE	0	-0.009	-0.005	9.374	0.041	0.041	0.000	0.000	0.000	0.000
73	A	80	GLY	0	0.043	0.025	13.099	0.020	0.020	0.000	0.000	0.000	0.000
74	A	81	LEU	0	-0.059	-0.046	15.521	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	82	GLY	0	0.078	0.036	19.150	0.009	0.009	0.000	0.000	0.000	0.000
76	A	83	LEU	0	-0.056	-0.016	22.337	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	84	SER	0	-0.008	-0.032	25.141	0.004	0.004	0.000	0.000	0.000	0.000
78	A	85	GLY	0	-0.021	-0.037	28.222	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	86	VAL	0	0.053	0.040	27.275	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	87	HIS	1	0.821	0.941	29.256	0.028	0.028	0.000	0.000	0.000	0.000
81	A	88	ASN	0	0.128	0.034	25.619	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	89	ARG	1	0.828	0.883	21.630	0.040	0.040	0.000	0.000	0.000	0.000
83	A	90	GLN	0	0.010	-0.004	26.358	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	91	TRP	0	0.022	0.012	28.075	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	92	ALA	0	0.055	0.020	24.197	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	93	GLY	0	0.019	0.020	23.279	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	94	GLU	-1	-0.926	-0.960	23.709	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	95	PHE	0	0.002	-0.019	19.834	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.795	-0.862	18.958	-0.062	-0.062	0.000	0.000	0.000	0.000
90	A	97	SER	0	-0.049	-0.024	19.499	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	98	GLN	0	-0.069	-0.047	21.433	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	99	ALA	0	-0.010	0.016	17.428	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	100	PRO	0	0.005	0.003	16.170	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	101	GLY	0	0.007	0.013	14.288	0.005	0.005	0.000	0.000	0.000	0.000
95	A	102	PHE	0	-0.048	-0.045	11.354	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	103	ALA	0	-0.019	0.007	5.888	0.034	0.034	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.836	0.897	6.764	0.107	0.107	0.000	0.000	0.000	0.000
98	A	105	LEU	0	0.007	0.017	9.653	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	106	SER	0	-0.023	-0.005	13.186	0.026	0.026	0.000	0.000	0.000	0.000
100	A	107	LEU	0	0.011	0.003	15.443	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	108	ALA	0	0.011	0.010	19.173	0.012	0.012	0.000	0.000	0.000	0.000
102	A	109	THR	0	0.023	0.020	22.101	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	110	ASP	-1	-0.782	-0.871	24.511	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	111	GLY	0	-0.006	0.021	26.125	0.004	0.004	0.000	0.000	0.000	0.000
105	A	112	TYR	0	0.056	0.024	20.956	0.006	0.006	0.000	0.000	0.000	0.000
106	A	113	THR	0	0.018	0.001	20.730	0.006	0.006	0.000	0.000	0.000	0.000
107	A	114	THR	0	-0.046	-0.049	23.164	0.004	0.004	0.000	0.000	0.000	0.000
108	A	115	LEU	0	-0.039	-0.010	25.925	0.004	0.004	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.012	-0.007	19.663	0.006	0.006	0.000	0.000	0.000	0.000
110	A	117	GLY	0	0.033	0.014	22.604	0.008	0.008	0.000	0.000	0.000	0.000
111	A	118	ALA	0	-0.037	-0.001	23.491	0.004	0.004	0.000	0.000	0.000	0.000
112	A	119	HIS	0	0.023	0.006	26.126	0.003	0.003	0.000	0.000	0.000	0.000
113	A	120	GLY	0	0.024	0.016	22.215	0.008	0.008	0.000	0.000	0.000	0.000
114	A	121	GLY	0	-0.060	-0.039	21.109	0.013	0.013	0.000	0.000	0.000	0.000
115	A	122	GLN	0	-0.077	-0.024	22.095	0.004	0.004	0.000	0.000	0.000	0.000
116	A	123	PRO	0	-0.004	-0.007	25.062	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	124	GLY	0	0.039	0.016	27.893	0.000	0.000	0.000	0.000	0.000	0.000
118	A	125	ILE	0	-0.031	-0.011	30.174	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	126	ILE	0	-0.025	0.003	29.030	0.000	0.000	0.000	0.000	0.000	0.000
120	A	127	VAL	0	0.035	0.009	32.523	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	128	ALA	0	-0.024	0.000	31.877	0.000	0.000	0.000	0.000	0.000	0.000
122	A	129	LEU	0	0.027	0.012	34.008	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	130	GLY	0	0.013	-0.006	35.466	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	131	THR	0	-0.029	-0.023	36.273	0.001	0.001	0.000	0.000	0.000	0.000
125	A	132	GLY	0	0.064	0.030	36.582	0.000	0.000	0.000	0.000	0.000	0.000
126	A	133	SER	0	-0.067	-0.065	36.327	0.000	0.000	0.000	0.000	0.000	0.000
127	A	134	ILE	0	0.031	0.022	31.704	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	135	GLY	0	0.010	0.015	34.279	0.001	0.001	0.000	0.000	0.000	0.000
129	A	136	GLU	-1	-0.801	-0.904	27.981	0.003	0.003	0.000	0.000	0.000	0.000
130	A	137	ALA	0	0.018	0.000	30.772	0.001	0.001	0.000	0.000	0.000	0.000
131	A	138	LEU	0	0.002	0.009	23.823	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	139	TYR	0	-0.018	-0.035	28.165	0.000	0.000	0.000	0.000	0.000	0.000
133	A	140	PRO	0	0.040	0.002	27.731	0.004	0.004	0.000	0.000	0.000	0.000
134	A	141	ASP	-1	-0.904	-0.943	27.453	0.048	0.048	0.000	0.000	0.000	0.000
135	A	142	GLY	0	-0.033	-0.015	24.975	0.002	0.002	0.000	0.000	0.000	0.000
136	A	143	SER	0	-0.049	-0.007	25.407	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	144	HIS	1	0.874	0.907	26.532	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	145	ARG	1	0.829	0.927	28.598	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	146	GLU	-1	-0.898	-0.956	30.836	0.005	0.005	0.000	0.000	0.000	0.000
140	A	147	ALA	0	-0.011	-0.003	33.444	0.000	0.000	0.000	0.000	0.000	0.000
141	A	148	GLY	0	0.042	0.016	36.381	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	149	GLY	0	0.030	0.012	35.517	0.000	0.000	0.000	0.000	0.000	0.000
143	A	150	TRP	0	-0.045	-0.025	35.997	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	151	GLY	0	-0.002	0.009	38.429	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	152	TYR	0	-0.015	0.015	39.046	0.001	0.001	0.000	0.000	0.000	0.000
146	A	153	PRO	0	-0.054	-0.045	41.950	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	154	SER	0	0.002	-0.019	43.742	0.001	0.001	0.000	0.000	0.000	0.000
148	A	155	GLY	0	0.014	0.019	41.922	0.001	0.001	0.000	0.000	0.000	0.000
149	A	156	ASP	-1	-0.910	-0.954	38.671	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	157	GLU	-1	-0.828	-0.908	40.867	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	158	ALA	0	0.015	0.026	41.548	0.000	0.000	0.000	0.000	0.000	0.000
152	A	159	SER	0	-0.047	-0.019	39.833	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	160	GLY	0	0.033	-0.013	40.297	0.000	0.000	0.000	0.000	0.000	0.000
154	A	161	ALA	0	-0.020	-0.020	41.553	0.000	0.000	0.000	0.000	0.000	0.000
155	A	162	TRP	0	0.032	0.029	43.328	0.000	0.000	0.000	0.000	0.000	0.000
156	A	163	LEU	0	-0.004	-0.016	44.262	0.000	0.000	0.000	0.000	0.000	0.000
157	A	164	GLY	0	0.028	0.015	46.000	0.000	0.000	0.000	0.000	0.000	0.000
158	A	165	GLN	0	-0.013	-0.013	45.829	0.000	0.000	0.000	0.000	0.000	0.000
159	A	166	ARG	1	0.961	0.993	48.831	0.005	0.005	0.000	0.000	0.000	0.000
160	A	167	ALA	0	0.028	0.026	50.625	0.000	0.000	0.000	0.000	0.000	0.000
161	A	168	ALA	0	-0.003	0.000	51.354	0.000	0.000	0.000	0.000	0.000	0.000
162	A	169	GLN	0	-0.004	0.000	53.182	0.000	0.000	0.000	0.000	0.000	0.000
163	A	170	LEU	0	0.002	-0.002	55.005	0.000	0.000	0.000	0.000	0.000	0.000
164	A	171	THR	0	-0.004	-0.025	55.457	0.000	0.000	0.000	0.000	0.000	0.000
165	A	172	GLN	0	-0.067	-0.051	54.179	0.000	0.000	0.000	0.000	0.000	0.000
166	A	173	MET	0	-0.043	-0.020	58.670	0.000	0.000	0.000	0.000	0.000	0.000
167	A	174	ALA	0	-0.051	-0.020	60.967	0.000	0.000	0.000	0.000	0.000	0.000
168	A	175	LEU	0	-0.056	-0.032	59.704	0.000	0.000	0.000	0.000	0.000	0.000
169	A	176	ASP	-1	-0.873	-0.931	62.937	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	177	GLY	0	0.026	0.028	65.430	0.000	0.000	0.000	0.000	0.000	0.000
171	A	178	ARG	1	0.804	0.905	60.403	0.007	0.007	0.000	0.000	0.000	0.000
172	A	179	HIS	1	0.826	0.883	60.770	0.005	0.005	0.000	0.000	0.000	0.000
173	A	180	SER	0	0.031	0.032	64.588	0.000	0.000	0.000	0.000	0.000	0.000
174	A	181	HIS	0	0.052	0.035	61.487	0.000	0.000	0.000	0.000	0.000	0.000
175	A	182	SER	0	-0.065	-0.070	58.838	0.000	0.000	0.000	0.000	0.000	0.000
176	A	183	PRO	0	-0.004	-0.016	57.752	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	184	LEU	0	0.028	0.025	52.347	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	185	THR	0	0.030	0.014	55.634	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	186	ARG	1	0.912	0.968	57.807	0.005	0.005	0.000	0.000	0.000	0.000
180	A	187	ALA	0	0.014	0.018	53.806	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	188	VAL	0	0.009	-0.010	51.856	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	189	LEU	0	-0.012	0.002	54.094	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	190	ASP	-1	-0.940	-0.971	56.078	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	191	PHE	0	-0.038	-0.020	46.819	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	192	VAL	0	-0.067	-0.037	52.122	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	193	GLY	0	-0.015	-0.029	53.663	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	194	GLY	0	-0.008	0.004	56.536	0.000	0.000	0.000	0.000	0.000	0.000
188	A	195	ASP	-1	-0.830	-0.926	59.531	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	196	TRP	0	0.026	0.007	59.842	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	197	GLN	0	-0.013	-0.023	59.854	0.000	0.000	0.000	0.000	0.000	0.000
191	A	198	ALA	0	0.000	0.044	56.649	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	199	MET	0	0.023	0.027	54.283	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	200	MET	0	-0.032	-0.015	55.429	0.000	0.000	0.000	0.000	0.000	0.000
194	A	201	ALA	0	-0.008	-0.001	55.065	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	202	TRP	0	-0.044	-0.037	47.879	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	203	ASN	0	0.009	-0.011	50.658	0.000	0.000	0.000	0.000	0.000	0.000
197	A	204	GLY	0	0.005	0.015	51.425	0.000	0.000	0.000	0.000	0.000	0.000
198	A	205	ARG	1	0.891	0.959	48.200	0.019	0.019	0.000	0.000	0.000	0.000
199	A	206	ALA	0	-0.018	0.008	47.031	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	207	THR	0	0.004	-0.009	42.222	0.000	0.000	0.000	0.000	0.000	0.000
201	A	208	PRO	0	0.089	0.036	39.856	0.001	0.001	0.000	0.000	0.000	0.000
202	A	209	ALA	0	0.023	0.003	38.900	0.001	0.001	0.000	0.000	0.000	0.000
203	A	210	GLN	0	-0.013	0.003	40.707	0.001	0.001	0.000	0.000	0.000	0.000
204	A	211	PHE	0	0.045	0.023	44.294	0.001	0.001	0.000	0.000	0.000	0.000
205	A	212	ALA	0	0.026	0.022	40.865	0.001	0.001	0.000	0.000	0.000	0.000
206	A	213	ARG	1	0.874	0.937	42.421	0.021	0.021	0.000	0.000	0.000	0.000
207	A	214	LEU	0	0.002	-0.001	44.160	0.000	0.000	0.000	0.000	0.000	0.000
208	A	215	ALA	0	0.011	0.017	43.380	0.001	0.001	0.000	0.000	0.000	0.000
209	A	216	PRO	0	0.007	0.001	43.587	0.001	0.001	0.000	0.000	0.000	0.000
210	A	217	LEU	0	0.014	0.013	45.914	0.001	0.001	0.000	0.000	0.000	0.000
211	A	218	VAL	0	-0.019	-0.006	48.230	0.001	0.001	0.000	0.000	0.000	0.000
212	A	219	LEU	0	0.006	-0.006	43.505	0.001	0.001	0.000	0.000	0.000	0.000
213	A	220	SER	0	-0.088	-0.047	48.170	0.001	0.001	0.000	0.000	0.000	0.000
214	A	221	ALA	0	0.014	-0.001	50.563	0.001	0.001	0.000	0.000	0.000	0.000
215	A	222	ALA	0	0.034	0.025	51.069	0.001	0.001	0.000	0.000	0.000	0.000
216	A	223	ARG	1	0.942	0.978	48.584	0.004	0.004	0.000	0.000	0.000	0.000
217	A	224	VAL	0	-0.044	-0.026	54.618	0.000	0.000	0.000	0.000	0.000	0.000
218	A	225	ASP	-1	-0.795	-0.879	56.226	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	226	PRO	0	0.050	0.012	56.279	0.000	0.000	0.000	0.000	0.000	0.000
220	A	227	GLU	-1	-0.815	-0.886	56.719	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	228	ALA	0	-0.012	-0.014	52.440	0.000	0.000	0.000	0.000	0.000	0.000
222	A	229	ASP	-1	-0.866	-0.918	51.810	0.000	0.000	0.000	0.000	0.000	0.000
223	A	230	ALA	0	0.018	0.013	52.245	0.001	0.001	0.000	0.000	0.000	0.000
224	A	231	LEU	0	-0.041	-0.016	50.071	0.000	0.000	0.000	0.000	0.000	0.000
225	A	232	LEU	0	-0.008	0.003	46.505	0.000	0.000	0.000	0.000	0.000	0.000
226	A	233	ARG	1	0.837	0.910	47.514	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	234	GLN	0	-0.059	-0.031	48.852	0.001	0.001	0.000	0.000	0.000	0.000
228	A	235	ALA	0	-0.010	-0.002	44.328	0.000	0.000	0.000	0.000	0.000	0.000
229	A	236	GLY	0	0.011	-0.002	44.370	0.001	0.001	0.000	0.000	0.000	0.000
230	A	237	GLU	-1	-0.861	-0.928	44.823	0.006	0.006	0.000	0.000	0.000	0.000
231	A	238	ASP	-1	-0.832	-0.914	44.258	0.001	0.001	0.000	0.000	0.000	0.000
232	A	239	ALA	0	-0.027	-0.016	40.490	0.001	0.001	0.000	0.000	0.000	0.000
233	A	240	TRP	0	-0.015	-0.011	40.872	0.001	0.001	0.000	0.000	0.000	0.000
234	A	241	ALA	0	0.012	0.002	42.504	0.002	0.002	0.000	0.000	0.000	0.000
235	A	242	ILE	0	-0.026	-0.005	37.623	0.001	0.001	0.000	0.000	0.000	0.000
236	A	243	ALA	0	-0.001	-0.007	37.924	0.001	0.001	0.000	0.000	0.000	0.000
237	A	244	ARG	1	0.866	0.916	38.866	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	245	ALA	0	-0.004	0.011	40.137	0.001	0.001	0.000	0.000	0.000	0.000
239	A	246	LEU	0	-0.052	-0.024	34.291	0.001	0.001	0.000	0.000	0.000	0.000
240	A	247	ASP	-1	-0.719	-0.834	36.381	0.029	0.029	0.000	0.000	0.000	0.000
241	A	248	PRO	0	-0.015	0.003	38.311	0.000	0.000	0.000	0.000	0.000	0.000
242	A	249	GLN	0	-0.049	-0.033	40.875	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	250	ASP	-1	-0.881	-0.922	39.500	0.019	0.019	0.000	0.000	0.000	0.000
244	A	251	GLU	-1	-0.946	-0.982	37.056	0.032	0.032	0.000	0.000	0.000	0.000
245	A	252	LEU	0	-0.066	-0.023	31.847	0.004	0.004	0.000	0.000	0.000	0.000
246	A	253	PRO	0	0.017	0.015	31.148	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	254	VAL	0	0.019	0.007	33.336	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	255	ALA	0	0.026	0.021	31.644	0.000	0.000	0.000	0.000	0.000	0.000
249	A	256	LEU	0	-0.009	0.018	33.785	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	257	CYS	0	-0.024	0.000	31.006	0.000	0.000	0.000	0.000	0.000	0.000
251	A	258	GLY	0	0.055	0.025	32.651	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	259	GLY	0	-0.008	-0.016	33.952	0.002	0.002	0.000	0.000	0.000	0.000
253	A	260	LEU	0	-0.007	-0.010	36.291	0.001	0.001	0.000	0.000	0.000	0.000
254	A	261	GLY	0	0.060	0.009	37.219	0.001	0.001	0.000	0.000	0.000	0.000
255	A	262	GLN	0	-0.050	-0.020	35.526	0.001	0.001	0.000	0.000	0.000	0.000
256	A	263	ALA	0	-0.031	-0.016	38.713	0.001	0.001	0.000	0.000	0.000	0.000
257	A	264	LEU	0	0.044	0.013	41.598	0.000	0.000	0.000	0.000	0.000	0.000
258	A	265	ARG	1	0.965	1.001	38.955	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	266	ASP	-1	-0.907	-0.973	43.372	0.005	0.005	0.000	0.000	0.000	0.000
260	A	267	TRP	0	-0.062	-0.048	46.396	0.000	0.000	0.000	0.000	0.000	0.000
261	A	268	LEU	0	-0.017	-0.006	41.018	0.000	0.000	0.000	0.000	0.000	0.000
262	A	269	PRO	0	-0.009	0.002	45.073	0.000	0.000	0.000	0.000	0.000	0.000
263	A	270	PRO	0	-0.005	-0.017	46.014	0.001	0.001	0.000	0.000	0.000	0.000
264	A	271	GLY	0	0.033	0.019	46.197	0.001	0.001	0.000	0.000	0.000	0.000
265	A	272	PHE	0	0.031	0.025	39.118	0.001	0.001	0.000	0.000	0.000	0.000
266	A	273	ARG	1	0.922	0.951	41.661	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	274	GLN	0	-0.073	-0.032	41.598	0.000	0.000	0.000	0.000	0.000	0.000
268	A	275	ARG	1	0.801	0.904	37.568	-0.022	-0.022	0.000	0.000	0.000	0.000
269	A	276	LEU	0	-0.082	-0.023	36.976	0.002	0.002	0.000	0.000	0.000	0.000
270	A	277	VAL	0	0.017	0.018	32.380	0.001	0.001	0.000	0.000	0.000	0.000
271	A	278	ALA	0	-0.050	-0.037	32.868	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	279	PRO	0	-0.007	-0.016	29.090	0.003	0.003	0.000	0.000	0.000	0.000
273	A	280	GLN	0	-0.032	-0.015	25.061	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	281	GLY	0	-0.024	-0.013	23.680	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	282	ASP	-1	-0.813	-0.899	23.389	-0.022	-0.022	0.000	0.000	0.000	0.000
276	A	283	SER	0	0.049	0.008	23.409	0.004	0.004	0.000	0.000	0.000	0.000
277	A	284	ALA	0	0.025	0.019	20.535	0.000	0.000	0.000	0.000	0.000	0.000
278	A	285	GLN	0	0.001	-0.018	19.043	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	286	GLY	0	0.040	0.027	18.786	0.011	0.011	0.000	0.000	0.000	0.000
280	A	287	ALA	0	-0.037	-0.021	18.487	0.006	0.006	0.000	0.000	0.000	0.000
281	A	288	LEU	0	-0.038	-0.018	13.515	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	289	LEU	0	0.000	0.002	14.177	0.015	0.015	0.000	0.000	0.000	0.000
283	A	290	LEU	0	-0.003	0.021	15.815	0.020	0.020	0.000	0.000	0.000	0.000
284	A	291	LEU	0	-0.079	-0.019	10.303	0.002	0.002	0.000	0.000	0.000	0.000
285	A	292	GLN	0	-0.026	-0.002	11.012	-0.012	-0.012	0.000	0.000	0.000	0.000

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