FMO DATABASE

FMODB ID: N9R2Q

Calculation Name: 4P17-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P17

Chain ID: A

ChEMBL ID:

UniProt ID: A8JCA4

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	293
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4420676.5576
FMO2-HF: Nuclear repulsion	4300985.844473
FMO2-HF: Total energy	-119690.713127
FMO2-MP2: Total energy	-120033.813572

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:VAL)

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

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.
-8.494	-3.793	8.682	-4.76	-8.62	-0.02

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.004

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	ASP	-1	-0.799	-0.885	2.990	-3.781	-1.025	0.414	-1.295	-1.874	-0.006
4	A	11	LEU	0	-0.007	0.005	5.128	0.408	0.441	-0.001	-0.001	-0.031	0.000
5	A	12	TYR	0	0.000	0.002	8.417	0.208	0.208	0.000	0.000	0.000	0.000
6	A	13	GLY	0	0.016	0.016	7.989	0.176	0.176	0.000	0.000	0.000	0.000
7	A	14	PHE	0	-0.039	-0.029	7.791	0.364	0.364	0.000	0.000	0.000	0.000
8	A	15	PRO	0	-0.002	0.003	4.053	-0.916	-0.730	-0.001	-0.067	-0.117	0.000
9	A	16	ILE	0	-0.035	-0.033	2.451	0.004	1.271	0.497	-0.532	-1.232	0.001
10	A	17	LYS	1	0.921	0.939	3.032	-2.644	-1.304	0.196	-0.832	-0.704	-0.007
11	A	18	VAL	0	-0.054	-0.006	5.445	0.420	0.420	0.000	0.000	0.000	0.000
12	A	19	LEU	0	0.042	0.028	2.131	0.227	-1.443	7.565	-1.634	-4.261	-0.005
13	A	20	PRO	0	0.059	0.036	5.547	0.174	0.174	0.000	0.000	0.000	0.000
14	A	21	SER	0	-0.021	-0.030	7.522	0.257	0.257	0.000	0.000	0.000	0.000
15	A	22	GLN	0	0.022	0.041	8.233	-0.090	-0.090	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.894	-0.970	3.621	-4.873	-4.084	0.012	-0.399	-0.401	-0.003
17	A	24	ASP	-1	-0.953	-0.986	7.047	-0.479	-0.479	0.000	0.000	0.000	0.000
18	A	25	GLU	-1	-0.936	-0.972	10.214	-0.795	-0.795	0.000	0.000	0.000	0.000
19	A	26	ARG	1	0.888	0.936	4.842	2.071	2.071	0.000	0.000	0.000	0.000
20	A	27	ARG	1	0.957	1.002	9.094	0.690	0.690	0.000	0.000	0.000	0.000
21	A	28	SER	0	0.021	-0.003	10.530	0.124	0.124	0.000	0.000	0.000	0.000
22	A	29	CYS	0	-0.026	-0.008	12.038	0.066	0.066	0.000	0.000	0.000	0.000
23	A	30	ASP	-1	-0.903	-0.941	9.744	-0.714	-0.714	0.000	0.000	0.000	0.000
24	A	31	VAL	0	-0.078	-0.036	13.095	0.081	0.081	0.000	0.000	0.000	0.000
25	A	32	ASN	0	-0.026	-0.034	15.874	0.081	0.081	0.000	0.000	0.000	0.000
26	A	33	ALA	0	-0.012	-0.001	15.809	0.038	0.038	0.000	0.000	0.000	0.000
27	A	34	GLU	-1	-0.931	-0.981	16.586	-0.191	-0.191	0.000	0.000	0.000	0.000
28	A	35	ARG	1	0.866	0.946	18.695	0.277	0.277	0.000	0.000	0.000	0.000
29	A	36	GLU	-1	-0.810	-0.908	21.241	-0.185	-0.185	0.000	0.000	0.000	0.000
30	A	37	VAL	0	-0.008	0.008	19.502	0.018	0.018	0.000	0.000	0.000	0.000
31	A	38	PRO	0	0.010	0.001	22.475	0.016	0.016	0.000	0.000	0.000	0.000
32	A	39	LEU	0	-0.034	-0.011	25.975	0.014	0.014	0.000	0.000	0.000	0.000
33	A	40	TRP	0	0.029	-0.002	23.337	0.017	0.017	0.000	0.000	0.000	0.000
34	A	41	GLN	0	0.020	0.015	24.881	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	42	HIS	0	-0.017	0.000	26.640	0.017	0.017	0.000	0.000	0.000	0.000
36	A	43	TYR	0	0.024	0.005	28.901	0.007	0.007	0.000	0.000	0.000	0.000
37	A	44	ILE	0	0.050	0.030	25.878	0.006	0.006	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.898	-0.963	28.909	-0.053	-0.053	0.000	0.000	0.000	0.000
39	A	46	LYS	1	0.693	0.867	31.116	0.071	0.071	0.000	0.000	0.000	0.000
40	A	47	ASP	-1	-0.897	-0.948	31.749	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	48	LYS	1	0.927	0.977	32.583	0.066	0.066	0.000	0.000	0.000	0.000
42	A	49	LEU	0	0.023	0.002	28.437	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	50	PRO	0	-0.058	-0.037	30.863	0.007	0.007	0.000	0.000	0.000	0.000
44	A	51	SER	0	0.018	0.015	33.762	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	52	ASN	0	-0.008	-0.007	35.708	0.000	0.000	0.000	0.000	0.000	0.000
46	A	53	GLU	-1	-0.833	-0.924	34.550	-0.107	-0.107	0.000	0.000	0.000	0.000
47	A	54	THR	0	-0.008	-0.002	33.490	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	55	LYS	1	0.907	0.952	31.047	0.105	0.105	0.000	0.000	0.000	0.000
49	A	56	LEU	0	0.011	0.002	28.758	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	57	LYS	1	0.958	0.979	28.658	0.125	0.125	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.937	-0.967	27.805	-0.155	-0.155	0.000	0.000	0.000	0.000
52	A	59	MET	0	-0.038	-0.021	26.068	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	60	ILE	0	0.004	0.010	24.155	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	61	ARG	1	0.784	0.875	23.028	0.162	0.162	0.000	0.000	0.000	0.000
55	A	62	LYS	1	0.820	0.922	22.004	0.178	0.178	0.000	0.000	0.000	0.000
56	A	63	GLY	0	-0.029	-0.015	19.143	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	64	VAL	0	-0.052	-0.023	20.064	0.022	0.022	0.000	0.000	0.000	0.000
58	A	65	PRO	0	0.023	0.007	18.314	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	66	PRO	0	0.041	0.011	14.093	0.027	0.027	0.000	0.000	0.000	0.000
60	A	67	THR	0	0.005	0.002	16.925	0.025	0.025	0.000	0.000	0.000	0.000
61	A	68	LEU	0	-0.017	-0.003	18.929	0.023	0.023	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.846	0.910	14.789	0.349	0.349	0.000	0.000	0.000	0.000
63	A	70	ASN	0	0.004	0.003	21.351	0.008	0.008	0.000	0.000	0.000	0.000
64	A	71	TRP	0	0.032	0.010	23.573	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	72	VAL	0	0.022	0.004	24.344	0.005	0.005	0.000	0.000	0.000	0.000
66	A	73	TRP	0	-0.021	-0.029	18.501	0.006	0.006	0.000	0.000	0.000	0.000
67	A	74	MET	0	-0.019	0.022	25.529	0.003	0.003	0.000	0.000	0.000	0.000
68	A	75	GLU	-1	-0.897	-0.940	28.138	-0.070	-0.070	0.000	0.000	0.000	0.000
69	A	76	THR	0	-0.092	-0.057	27.639	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	77	SER	0	0.000	0.001	27.915	0.005	0.005	0.000	0.000	0.000	0.000
71	A	78	GLY	0	-0.021	-0.024	29.917	0.005	0.005	0.000	0.000	0.000	0.000
72	A	79	ALA	0	0.053	0.017	29.832	0.008	0.008	0.000	0.000	0.000	0.000
73	A	80	ASN	0	-0.018	-0.013	30.704	0.011	0.011	0.000	0.000	0.000	0.000
74	A	81	LYS	1	0.958	0.993	33.349	0.082	0.082	0.000	0.000	0.000	0.000
75	A	82	LYS	1	0.808	0.913	33.631	0.075	0.075	0.000	0.000	0.000	0.000
76	A	83	LYS	1	0.922	0.980	31.761	0.041	0.041	0.000	0.000	0.000	0.000
77	A	84	ALA	0	-0.020	-0.012	35.677	0.005	0.005	0.000	0.000	0.000	0.000
78	A	85	GLY	0	-0.010	0.014	38.538	0.003	0.003	0.000	0.000	0.000	0.000
79	A	86	HIS	1	0.809	0.896	38.545	0.042	0.042	0.000	0.000	0.000	0.000
80	A	87	ALA	0	0.053	0.033	40.567	0.001	0.001	0.000	0.000	0.000	0.000
81	A	88	ALA	0	0.048	0.006	38.522	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	89	ASN	0	0.020	0.016	37.645	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	90	TYR	0	0.003	-0.005	36.783	0.003	0.003	0.000	0.000	0.000	0.000
84	A	91	TYR	0	0.080	0.036	29.379	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	92	SER	0	-0.024	-0.028	35.207	0.003	0.003	0.000	0.000	0.000	0.000
86	A	93	ILE	0	-0.001	-0.002	36.278	0.003	0.003	0.000	0.000	0.000	0.000
87	A	94	MET	0	0.007	0.009	35.635	0.000	0.000	0.000	0.000	0.000	0.000
88	A	95	VAL	0	-0.024	-0.004	32.216	0.000	0.000	0.000	0.000	0.000	0.000
89	A	96	LYS	1	0.855	0.915	34.818	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	97	ALA	0	0.021	0.008	37.874	0.002	0.002	0.000	0.000	0.000	0.000
91	A	98	GLY	0	0.016	-0.004	35.274	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	99	GLU	-1	-0.916	-0.947	35.283	0.020	0.020	0.000	0.000	0.000	0.000
93	A	100	GLU	-1	-0.977	-0.984	36.358	0.007	0.007	0.000	0.000	0.000	0.000
94	A	101	SER	0	-0.034	-0.029	35.024	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	102	GLN	0	-0.028	-0.023	36.733	0.006	0.006	0.000	0.000	0.000	0.000
96	A	103	TYR	0	0.010	-0.004	32.827	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	104	LYS	1	0.872	0.948	31.570	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	105	LYS	1	0.997	0.984	30.743	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	106	ASP	-1	-0.859	-0.916	30.044	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	107	ILE	0	-0.045	-0.024	26.926	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	108	GLU	-1	-0.898	-0.951	26.177	0.019	0.019	0.000	0.000	0.000	0.000
102	A	109	THR	0	0.005	-0.003	25.444	0.008	0.008	0.000	0.000	0.000	0.000
103	A	110	ASP	-1	-0.826	-0.889	24.607	-0.063	-0.063	0.000	0.000	0.000	0.000
104	A	111	SER	0	-0.042	-0.028	21.482	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	112	THR	0	-0.121	-0.060	20.673	0.015	0.015	0.000	0.000	0.000	0.000
106	A	113	HIS	0	-0.026	-0.016	19.069	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	114	THR	0	-0.008	0.015	17.861	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	115	PHE	0	-0.016	-0.024	13.889	0.032	0.032	0.000	0.000	0.000	0.000
109	A	116	PRO	0	0.015	0.027	12.339	0.050	0.050	0.000	0.000	0.000	0.000
110	A	117	ASP	-1	-0.795	-0.915	8.644	-0.076	-0.076	0.000	0.000	0.000	0.000
111	A	118	HIS	0	-0.024	0.002	9.735	0.195	0.195	0.000	0.000	0.000	0.000
112	A	119	PRO	0	0.041	0.039	9.471	0.014	0.014	0.000	0.000	0.000	0.000
113	A	120	TRP	0	0.024	0.013	12.379	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	121	LEU	0	-0.012	-0.002	14.910	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	122	SER	0	-0.065	-0.042	13.755	0.008	0.008	0.000	0.000	0.000	0.000
116	A	123	SER	0	-0.043	-0.037	16.434	0.026	0.026	0.000	0.000	0.000	0.000
117	A	124	PRO	0	0.031	-0.005	18.468	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	125	ASP	-1	-0.863	-0.932	21.690	0.108	0.108	0.000	0.000	0.000	0.000
119	A	126	GLY	0	-0.038	-0.011	19.509	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	127	ARG	1	0.919	0.959	17.007	-0.058	-0.058	0.000	0.000	0.000	0.000
121	A	128	ALA	0	0.000	0.005	22.199	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	129	ALA	0	-0.004	-0.003	23.078	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	130	LEU	0	-0.004	0.010	20.571	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	131	CYS	0	-0.029	-0.018	24.090	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	132	ARG	1	0.835	0.908	26.668	-0.037	-0.037	0.000	0.000	0.000	0.000
126	A	133	VAL	0	0.031	0.020	25.758	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	134	LEU	0	-0.016	-0.007	24.952	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	135	GLN	0	-0.030	-0.001	29.017	0.000	0.000	0.000	0.000	0.000	0.000
129	A	136	ALA	0	0.002	0.014	31.748	0.000	0.000	0.000	0.000	0.000	0.000
130	A	137	TYR	0	-0.056	-0.071	30.780	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	138	SER	0	-0.082	-0.025	32.789	0.001	0.001	0.000	0.000	0.000	0.000
132	A	139	VAL	0	0.067	0.034	34.528	0.000	0.000	0.000	0.000	0.000	0.000
133	A	140	HIS	0	-0.042	-0.012	34.879	0.005	0.005	0.000	0.000	0.000	0.000
134	A	141	ASN	0	-0.079	-0.057	35.285	0.003	0.003	0.000	0.000	0.000	0.000
135	A	142	GLU	-1	-0.814	-0.917	36.840	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	143	ARG	1	0.850	0.946	39.314	0.045	0.045	0.000	0.000	0.000	0.000
137	A	144	VAL	0	-0.065	-0.024	33.098	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	145	GLY	0	0.024	0.022	35.189	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	146	TYR	0	-0.027	-0.068	26.532	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	147	VAL	0	-0.010	-0.010	28.918	0.001	0.001	0.000	0.000	0.000	0.000
141	A	148	ARG	1	1.052	1.028	23.007	0.110	0.110	0.000	0.000	0.000	0.000
142	A	149	ALA	0	-0.027	-0.008	24.467	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	150	MET	0	-0.006	-0.003	23.749	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	151	ASN	0	-0.004	0.009	21.801	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	152	THR	0	0.051	-0.003	18.411	0.009	0.009	0.000	0.000	0.000	0.000
146	A	153	ILE	0	-0.016	0.009	19.110	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	154	VAL	0	0.065	0.023	20.785	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	155	GLY	0	0.014	0.001	18.849	0.011	0.011	0.000	0.000	0.000	0.000
149	A	156	LEU	0	-0.009	-0.016	13.659	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	157	MET	0	-0.032	-0.001	17.226	0.001	0.001	0.000	0.000	0.000	0.000
151	A	158	LEU	0	-0.011	-0.004	19.683	0.010	0.010	0.000	0.000	0.000	0.000
152	A	159	VAL	0	-0.041	-0.009	13.234	0.021	0.021	0.000	0.000	0.000	0.000
153	A	160	ALA	0	-0.020	-0.016	16.394	0.002	0.002	0.000	0.000	0.000	0.000
154	A	161	LEU	0	-0.048	-0.009	17.246	0.008	0.008	0.000	0.000	0.000	0.000
155	A	162	ASN	0	-0.022	-0.018	18.500	0.011	0.011	0.000	0.000	0.000	0.000
156	A	163	ARG	1	0.932	0.969	15.413	-0.088	-0.088	0.000	0.000	0.000	0.000
157	A	164	ASN	0	-0.011	0.015	21.166	0.015	0.015	0.000	0.000	0.000	0.000
158	A	165	GLU	-1	-0.736	-0.871	24.471	0.001	0.001	0.000	0.000	0.000	0.000
159	A	166	GLU	-1	-0.842	-0.912	26.214	-0.032	-0.032	0.000	0.000	0.000	0.000
160	A	167	ALA	0	-0.037	-0.035	25.490	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	168	ALA	0	0.044	0.008	23.743	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	169	PHE	0	-0.004	0.004	25.490	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	170	TRP	0	-0.035	-0.023	28.916	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	171	LEU	0	0.008	-0.003	23.566	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	172	LEU	0	0.000	0.001	26.295	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	173	ALA	0	-0.008	-0.006	28.034	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	174	ALA	0	-0.016	-0.011	29.944	0.000	0.000	0.000	0.000	0.000	0.000
168	A	175	LEU	0	-0.002	0.001	25.495	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	176	VAL	0	-0.025	-0.019	29.479	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	177	GLU	-1	-0.846	-0.897	31.703	-0.061	-0.061	0.000	0.000	0.000	0.000
171	A	178	ASP	-1	-0.850	-0.910	33.536	-0.073	-0.073	0.000	0.000	0.000	0.000
172	A	179	ILE	0	-0.066	-0.008	28.853	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	180	LEU	0	-0.044	-0.033	27.844	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	181	TYR	0	-0.001	0.004	31.895	0.006	0.006	0.000	0.000	0.000	0.000
175	A	182	PRO	0	0.075	0.031	34.757	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	183	GLY	0	0.019	0.014	36.853	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	184	THR	0	-0.029	0.000	30.265	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	185	TYR	0	-0.002	-0.008	26.501	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	186	SER	0	-0.067	-0.036	32.774	0.008	0.008	0.000	0.000	0.000	0.000
180	A	187	ARG	1	0.948	0.971	34.636	0.061	0.061	0.000	0.000	0.000	0.000
181	A	196	MET	0	0.027	0.031	29.084	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	197	ARG	1	0.904	0.948	32.630	0.110	0.110	0.000	0.000	0.000	0.000
183	A	198	ALA	0	0.007	0.000	32.958	0.000	0.000	0.000	0.000	0.000	0.000
184	A	199	LEU	0	0.008	0.003	27.601	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	200	ASP	-1	-0.815	-0.897	31.526	-0.135	-0.135	0.000	0.000	0.000	0.000
186	A	201	GLU	-1	-0.854	-0.921	33.958	-0.110	-0.110	0.000	0.000	0.000	0.000
187	A	202	LEU	0	-0.060	-0.044	30.818	0.000	0.000	0.000	0.000	0.000	0.000
188	A	203	ILE	0	0.028	0.027	29.664	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	204	GLY	0	0.004	0.008	32.509	0.001	0.001	0.000	0.000	0.000	0.000
190	A	205	THR	0	-0.080	-0.043	35.565	0.001	0.001	0.000	0.000	0.000	0.000
191	A	206	LYS	1	0.880	0.943	30.753	0.174	0.174	0.000	0.000	0.000	0.000
192	A	207	LEU	0	-0.057	-0.015	28.092	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	208	PRO	0	0.068	0.040	32.418	0.000	0.000	0.000	0.000	0.000	0.000
194	A	209	ARG	1	0.941	0.962	31.117	0.171	0.171	0.000	0.000	0.000	0.000
195	A	210	LEU	0	0.036	0.021	27.903	0.001	0.001	0.000	0.000	0.000	0.000
196	A	211	GLN	0	-0.017	-0.018	31.936	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	212	GLN	0	-0.038	-0.011	34.695	0.007	0.007	0.000	0.000	0.000	0.000
198	A	213	HIS	0	0.001	0.011	29.873	0.012	0.012	0.000	0.000	0.000	0.000
199	A	214	PHE	0	0.010	-0.020	27.758	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	215	GLN	0	-0.013	-0.011	33.478	0.006	0.006	0.000	0.000	0.000	0.000
201	A	216	ALA	0	-0.003	0.012	36.506	0.005	0.005	0.000	0.000	0.000	0.000
202	A	217	ILE	0	-0.086	-0.035	30.748	0.003	0.003	0.000	0.000	0.000	0.000
203	A	218	ASP	-1	-0.908	-0.944	34.814	-0.101	-0.101	0.000	0.000	0.000	0.000
204	A	219	PHE	0	-0.093	-0.053	26.891	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	220	ASP	-1	-0.817	-0.901	32.115	-0.129	-0.129	0.000	0.000	0.000	0.000
206	A	221	ILE	0	0.033	0.003	26.803	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	222	SER	0	-0.019	-0.038	28.241	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	223	MET	0	0.016	0.035	28.166	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	224	LEU	0	-0.043	-0.012	21.534	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	225	ALA	0	0.000	-0.015	23.908	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	226	THR	0	-0.020	-0.041	25.719	0.005	0.005	0.000	0.000	0.000	0.000
212	A	227	ASP	-1	-0.878	-0.943	22.322	-0.195	-0.195	0.000	0.000	0.000	0.000
213	A	228	TRP	0	-0.046	-0.018	20.032	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	229	TYR	0	-0.021	-0.024	22.742	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	230	LEU	0	0.030	0.022	25.661	0.003	0.003	0.000	0.000	0.000	0.000
216	A	231	CYS	0	0.002	0.006	21.069	0.019	0.019	0.000	0.000	0.000	0.000
217	A	232	LEU	0	0.038	0.048	21.073	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	233	PHE	0	0.035	-0.005	17.891	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	234	SER	0	-0.031	-0.024	16.701	-0.044	-0.044	0.000	0.000	0.000	0.000
220	A	235	VAL	0	-0.018	-0.007	15.809	-0.033	-0.033	0.000	0.000	0.000	0.000
221	A	236	SER	0	-0.077	-0.040	16.609	0.014	0.014	0.000	0.000	0.000	0.000
222	A	237	LEU	0	0.013	0.012	13.817	-0.035	-0.035	0.000	0.000	0.000	0.000
223	A	238	PRO	0	0.017	0.021	8.581	0.010	0.010	0.000	0.000	0.000	0.000
224	A	239	SER	0	0.028	-0.001	9.200	0.165	0.165	0.000	0.000	0.000	0.000
225	A	240	GLU	-1	-0.760	-0.898	7.905	-0.997	-0.997	0.000	0.000	0.000	0.000
226	A	241	THR	0	-0.031	-0.036	11.592	0.074	0.074	0.000	0.000	0.000	0.000
227	A	242	VAL	0	0.005	0.022	13.577	0.082	0.082	0.000	0.000	0.000	0.000
228	A	243	MET	0	-0.009	0.024	14.174	0.078	0.078	0.000	0.000	0.000	0.000
229	A	244	ARG	1	0.856	0.953	15.991	0.420	0.420	0.000	0.000	0.000	0.000
230	A	245	THR	0	-0.044	-0.048	18.013	0.048	0.048	0.000	0.000	0.000	0.000
231	A	246	TRP	0	-0.039	-0.044	19.439	0.033	0.033	0.000	0.000	0.000	0.000
232	A	247	ASP	-1	-0.704	-0.834	19.570	-0.263	-0.263	0.000	0.000	0.000	0.000
233	A	248	SER	0	0.033	0.004	22.140	0.023	0.023	0.000	0.000	0.000	0.000
234	A	249	LEU	0	-0.053	-0.002	23.888	0.018	0.018	0.000	0.000	0.000	0.000
235	A	250	PHE	0	-0.017	-0.028	22.172	0.018	0.018	0.000	0.000	0.000	0.000
236	A	251	TYR	0	0.030	0.013	26.781	0.011	0.011	0.000	0.000	0.000	0.000
237	A	252	GLU	-1	-0.853	-0.922	28.190	-0.166	-0.166	0.000	0.000	0.000	0.000
238	A	253	GLY	0	0.031	0.035	29.092	0.009	0.009	0.000	0.000	0.000	0.000
239	A	254	PRO	0	0.062	0.008	28.818	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	255	LYS	1	0.912	0.958	29.312	0.118	0.118	0.000	0.000	0.000	0.000
241	A	256	ILE	0	-0.019	0.006	24.175	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	257	LEU	0	0.029	0.024	24.450	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	258	PHE	0	0.051	0.010	25.606	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	259	ARG	1	0.914	0.956	27.150	0.160	0.160	0.000	0.000	0.000	0.000
245	A	260	VAL	0	0.049	0.022	20.553	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	261	ALA	0	0.012	0.010	22.811	-0.019	-0.019	0.000	0.000	0.000	0.000
247	A	262	LEU	0	0.014	-0.002	24.401	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	263	ALA	0	0.008	0.013	22.802	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	264	MET	0	-0.014	-0.001	17.349	-0.027	-0.027	0.000	0.000	0.000	0.000
250	A	265	LEU	0	-0.013	-0.012	21.721	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	266	LYS	1	0.953	0.980	24.728	0.236	0.236	0.000	0.000	0.000	0.000
252	A	267	ILE	0	-0.057	-0.025	19.007	0.003	0.003	0.000	0.000	0.000	0.000
253	A	268	TYR	0	-0.014	-0.006	15.649	-0.017	-0.017	0.000	0.000	0.000	0.000
254	A	269	GLU	-1	-0.850	-0.936	22.243	-0.187	-0.187	0.000	0.000	0.000	0.000
255	A	270	ASP	-1	-0.953	-0.976	24.800	-0.233	-0.233	0.000	0.000	0.000	0.000
256	A	271	ASN	0	-0.046	-0.047	20.449	0.015	0.015	0.000	0.000	0.000	0.000
257	A	272	MET	0	0.006	0.014	24.099	0.011	0.011	0.000	0.000	0.000	0.000
258	A	273	LEU	0	-0.005	0.006	26.192	0.016	0.016	0.000	0.000	0.000	0.000
259	A	274	ARG	1	0.878	0.951	23.491	0.253	0.253	0.000	0.000	0.000	0.000
260	A	275	VAL	0	-0.053	-0.011	25.196	0.004	0.004	0.000	0.000	0.000	0.000
261	A	276	GLY	0	0.024	0.004	28.522	0.003	0.003	0.000	0.000	0.000	0.000
262	A	277	ASP	-1	-0.828	-0.907	29.884	-0.129	-0.129	0.000	0.000	0.000	0.000
263	A	278	ALA	0	0.065	0.039	29.287	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	279	GLY	0	0.015	-0.001	28.271	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	280	GLU	-1	-0.906	-0.980	24.717	-0.219	-0.219	0.000	0.000	0.000	0.000
266	A	281	LEU	0	-0.048	-0.016	24.440	-0.030	-0.030	0.000	0.000	0.000	0.000
267	A	282	LEU	0	0.001	0.001	24.050	-0.029	-0.029	0.000	0.000	0.000	0.000
268	A	283	MET	0	-0.025	-0.011	21.448	-0.029	-0.029	0.000	0.000	0.000	0.000
269	A	284	ARG	1	0.928	0.970	17.186	0.370	0.370	0.000	0.000	0.000	0.000
270	A	285	MET	0	0.047	0.011	19.354	-0.056	-0.056	0.000	0.000	0.000	0.000
271	A	286	ARG	1	0.929	0.981	18.778	0.198	0.198	0.000	0.000	0.000	0.000
272	A	287	ASN	0	-0.007	-0.007	15.596	-0.062	-0.062	0.000	0.000	0.000	0.000
273	A	288	ALA	0	-0.053	-0.027	14.564	-0.091	-0.091	0.000	0.000	0.000	0.000
274	A	289	ALA	0	-0.001	0.000	14.938	-0.062	-0.062	0.000	0.000	0.000	0.000
275	A	290	ALA	0	0.057	0.026	12.365	-0.054	-0.054	0.000	0.000	0.000	0.000
276	A	291	THR	0	-0.127	-0.063	9.837	-0.179	-0.179	0.000	0.000	0.000	0.000
277	A	292	MET	0	-0.012	0.022	11.143	-0.039	-0.039	0.000	0.000	0.000	0.000
278	A	293	HIS	0	0.055	0.011	6.664	0.022	0.022	0.000	0.000	0.000	0.000
279	A	294	GLN	0	0.077	0.059	10.613	0.045	0.045	0.000	0.000	0.000	0.000
280	A	295	ARG	1	0.967	0.956	10.180	0.846	0.846	0.000	0.000	0.000	0.000
281	A	296	ASP	-1	-0.789	-0.891	15.009	-0.380	-0.380	0.000	0.000	0.000	0.000
282	A	297	VAL	0	-0.004	-0.011	17.207	0.050	0.050	0.000	0.000	0.000	0.000
283	A	298	LEU	0	0.016	0.024	17.126	0.044	0.044	0.000	0.000	0.000	0.000
284	A	299	MET	0	-0.034	-0.015	18.885	0.035	0.035	0.000	0.000	0.000	0.000
285	A	300	ALA	0	-0.002	-0.003	21.241	0.031	0.031	0.000	0.000	0.000	0.000
286	A	301	THR	0	-0.040	-0.035	22.042	0.028	0.028	0.000	0.000	0.000	0.000
287	A	302	ALA	0	-0.031	-0.013	23.333	0.021	0.021	0.000	0.000	0.000	0.000
288	A	303	PHE	0	-0.094	-0.061	23.829	0.023	0.023	0.000	0.000	0.000	0.000
289	A	304	ASP	-1	-0.797	-0.886	27.250	-0.197	-0.197	0.000	0.000	0.000	0.000
290	A	305	HIS	0	-0.067	-0.031	28.925	0.010	0.010	0.000	0.000	0.000	0.000
291	A	306	ILE	0	-0.001	-0.012	29.431	0.013	0.013	0.000	0.000	0.000	0.000
292	A	307	GLY	0	-0.018	-0.016	32.694	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	308	SER	0	-0.076	-0.020	35.427	0.011	0.011	0.000	0.000	0.000	0.000

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