FMO DATABASE

FMODB ID: 3927L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4426024.557677
FMO2-HF: Nuclear repulsion	4306332.207145
FMO2-HF: Total energy	-119692.350531
FMO2-MP2: Total energy	-120035.425981

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.
-6.548	-2.005	4.69	-3.004	-6.229	-0.011

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 : 0.012 / q_NPA : -0.003

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	-0.736	-0.842	3.123	-2.806	-0.367	0.130	-1.216	-1.354	-0.003
4	A	11	LEU	0	-0.006	-0.011	5.383	0.371	0.400	-0.001	-0.001	-0.027	0.000
5	A	12	TYR	0	0.001	0.010	8.248	0.160	0.160	0.000	0.000	0.000	0.000
6	A	13	GLY	0	0.021	0.025	7.827	0.142	0.142	0.000	0.000	0.000	0.000
7	A	14	PHE	0	-0.014	-0.025	8.151	0.346	0.346	0.000	0.000	0.000	0.000
8	A	15	PRO	0	-0.024	-0.012	4.509	-0.858	-0.693	-0.001	-0.047	-0.117	0.000
9	A	16	ILE	0	-0.026	-0.016	2.947	-0.307	0.762	0.127	-0.304	-0.892	0.000
10	A	17	LYS	1	0.862	0.906	3.763	-1.192	-0.860	0.007	-0.192	-0.146	-0.001
11	A	18	VAL	0	-0.005	0.010	6.231	0.249	0.249	0.000	0.000	0.000	0.000
12	A	19	LEU	0	0.024	0.024	2.293	-0.586	-0.637	4.421	-1.049	-3.321	-0.006
13	A	20	PRO	0	0.028	0.022	5.741	0.175	0.175	0.000	0.000	0.000	0.000
14	A	21	SER	0	-0.053	-0.025	7.938	0.209	0.209	0.000	0.000	0.000	0.000
15	A	22	GLN	0	-0.010	-0.007	7.917	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.858	-0.954	3.784	-3.633	-3.170	0.008	-0.192	-0.279	-0.001
17	A	24	ASP	-1	-0.916	-0.952	7.090	-0.420	-0.420	0.000	0.000	0.000	0.000
18	A	25	GLU	-1	-0.817	-0.915	10.622	-0.654	-0.654	0.000	0.000	0.000	0.000
19	A	26	ARG	1	0.812	0.899	4.626	1.705	1.802	-0.001	-0.003	-0.093	0.000
20	A	27	ARG	1	0.892	0.946	9.159	0.587	0.587	0.000	0.000	0.000	0.000
21	A	28	SER	0	0.003	-0.003	10.538	0.108	0.108	0.000	0.000	0.000	0.000
22	A	29	CYS	0	-0.029	-0.014	12.505	0.074	0.074	0.000	0.000	0.000	0.000
23	A	30	ASP	-1	-0.857	-0.896	9.988	-0.588	-0.588	0.000	0.000	0.000	0.000
24	A	31	VAL	0	-0.049	-0.033	13.357	0.063	0.063	0.000	0.000	0.000	0.000
25	A	32	ASN	0	-0.012	-0.008	16.184	0.058	0.058	0.000	0.000	0.000	0.000
26	A	33	ALA	0	0.052	0.026	16.094	0.034	0.034	0.000	0.000	0.000	0.000
27	A	34	GLU	-1	-0.870	-0.925	15.936	-0.197	-0.197	0.000	0.000	0.000	0.000
28	A	35	ARG	1	0.786	0.875	18.697	0.220	0.220	0.000	0.000	0.000	0.000
29	A	36	GLU	-1	-0.759	-0.873	21.319	-0.131	-0.131	0.000	0.000	0.000	0.000
30	A	37	VAL	0	-0.010	0.005	19.090	0.016	0.016	0.000	0.000	0.000	0.000
31	A	38	PRO	0	0.011	-0.006	22.274	0.014	0.014	0.000	0.000	0.000	0.000
32	A	39	LEU	0	-0.034	-0.011	25.805	0.011	0.011	0.000	0.000	0.000	0.000
33	A	40	TRP	0	0.019	-0.011	23.117	0.017	0.017	0.000	0.000	0.000	0.000
34	A	41	GLN	0	-0.032	-0.020	24.938	0.006	0.006	0.000	0.000	0.000	0.000
35	A	42	HIS	0	-0.003	0.011	26.472	0.012	0.012	0.000	0.000	0.000	0.000
36	A	43	TYR	0	0.004	-0.004	28.974	0.004	0.004	0.000	0.000	0.000	0.000
37	A	44	ILE	0	0.048	0.032	25.839	0.005	0.005	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.830	-0.900	29.062	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	46	LYS	1	0.698	0.834	31.257	0.044	0.044	0.000	0.000	0.000	0.000
40	A	47	ASP	-1	-0.871	-0.923	31.809	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	48	LYS	1	0.919	0.971	32.739	0.037	0.037	0.000	0.000	0.000	0.000
42	A	49	LEU	0	0.040	0.020	28.631	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	50	PRO	0	-0.058	-0.027	30.711	0.005	0.005	0.000	0.000	0.000	0.000
44	A	51	SER	0	0.036	0.011	33.767	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	52	ASN	0	-0.018	0.000	35.531	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	53	GLU	-1	-0.775	-0.877	34.369	-0.075	-0.075	0.000	0.000	0.000	0.000
47	A	54	THR	0	-0.001	0.003	33.200	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	55	LYS	1	0.936	0.966	30.525	0.077	0.077	0.000	0.000	0.000	0.000
49	A	56	LEU	0	0.002	0.004	28.769	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	57	LYS	1	0.840	0.911	28.505	0.080	0.080	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.916	-0.965	27.687	-0.112	-0.112	0.000	0.000	0.000	0.000
52	A	59	MET	0	-0.043	-0.022	25.764	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	60	ILE	0	0.000	0.002	24.029	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	61	ARG	1	0.786	0.878	22.937	0.118	0.118	0.000	0.000	0.000	0.000
55	A	62	LYS	1	0.792	0.883	21.966	0.126	0.126	0.000	0.000	0.000	0.000
56	A	63	GLY	0	0.003	0.011	19.405	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	64	VAL	0	-0.039	-0.011	20.399	0.015	0.015	0.000	0.000	0.000	0.000
58	A	65	PRO	0	0.009	-0.003	18.228	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	66	PRO	0	0.026	0.006	14.019	0.023	0.023	0.000	0.000	0.000	0.000
60	A	67	THR	0	0.008	-0.004	16.640	0.022	0.022	0.000	0.000	0.000	0.000
61	A	68	LEU	0	-0.029	-0.007	19.075	0.017	0.017	0.000	0.000	0.000	0.000
62	A	69	ARG	1	0.835	0.894	14.895	0.232	0.232	0.000	0.000	0.000	0.000
63	A	70	ASN	0	0.008	0.002	21.296	0.004	0.004	0.000	0.000	0.000	0.000
64	A	71	TRP	0	0.006	-0.014	23.520	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	72	VAL	0	0.004	0.005	24.484	0.002	0.002	0.000	0.000	0.000	0.000
66	A	73	TRP	0	0.007	-0.016	18.536	0.008	0.008	0.000	0.000	0.000	0.000
67	A	74	MET	0	-0.005	0.033	25.793	0.003	0.003	0.000	0.000	0.000	0.000
68	A	75	GLU	-1	-0.797	-0.877	28.275	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	76	THR	0	-0.085	-0.065	28.137	0.002	0.002	0.000	0.000	0.000	0.000
70	A	77	SER	0	-0.021	-0.025	28.302	0.003	0.003	0.000	0.000	0.000	0.000
71	A	78	GLY	0	0.018	0.004	30.338	0.003	0.003	0.000	0.000	0.000	0.000
72	A	79	ALA	0	0.028	0.019	29.845	0.006	0.006	0.000	0.000	0.000	0.000
73	A	80	ASN	0	-0.030	-0.030	31.063	0.009	0.009	0.000	0.000	0.000	0.000
74	A	81	LYS	1	0.809	0.906	33.360	0.044	0.044	0.000	0.000	0.000	0.000
75	A	82	LYS	1	0.781	0.875	33.667	0.034	0.034	0.000	0.000	0.000	0.000
76	A	83	LYS	1	0.845	0.914	32.948	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	84	ALA	0	-0.011	-0.013	35.928	0.003	0.003	0.000	0.000	0.000	0.000
78	A	85	GLY	0	-0.020	0.008	38.838	0.002	0.002	0.000	0.000	0.000	0.000
79	A	86	HIS	1	0.818	0.894	38.606	0.007	0.007	0.000	0.000	0.000	0.000
80	A	87	ALA	0	0.046	0.036	40.686	0.000	0.000	0.000	0.000	0.000	0.000
81	A	88	ALA	0	0.034	0.003	38.374	0.000	0.000	0.000	0.000	0.000	0.000
82	A	89	ASN	0	0.027	0.018	37.384	0.000	0.000	0.000	0.000	0.000	0.000
83	A	90	TYR	0	-0.010	-0.016	36.690	0.003	0.003	0.000	0.000	0.000	0.000
84	A	91	TYR	0	0.040	-0.006	29.197	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	92	SER	0	-0.031	-0.027	35.075	0.003	0.003	0.000	0.000	0.000	0.000
86	A	93	ILE	0	0.000	0.001	36.223	0.002	0.002	0.000	0.000	0.000	0.000
87	A	94	MET	0	-0.006	0.013	35.646	0.000	0.000	0.000	0.000	0.000	0.000
88	A	95	VAL	0	-0.009	-0.002	32.110	0.001	0.001	0.000	0.000	0.000	0.000
89	A	96	LYS	1	0.820	0.905	34.814	-0.041	-0.041	0.000	0.000	0.000	0.000
90	A	97	ALA	0	0.029	0.005	37.936	0.001	0.001	0.000	0.000	0.000	0.000
91	A	98	GLY	0	0.053	0.016	35.605	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	99	GLU	-1	-0.915	-0.963	35.328	0.051	0.051	0.000	0.000	0.000	0.000
93	A	100	GLU	-1	-0.962	-0.979	36.705	0.031	0.031	0.000	0.000	0.000	0.000
94	A	101	SER	0	-0.067	-0.028	35.480	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	102	GLN	0	-0.034	-0.031	36.973	0.003	0.003	0.000	0.000	0.000	0.000
96	A	103	TYR	0	0.002	-0.019	33.516	0.000	0.000	0.000	0.000	0.000	0.000
97	A	104	LYS	1	0.810	0.916	31.975	-0.052	-0.052	0.000	0.000	0.000	0.000
98	A	105	LYS	1	0.920	0.945	31.368	-0.046	-0.046	0.000	0.000	0.000	0.000
99	A	106	ASP	-1	-0.841	-0.903	30.857	0.014	0.014	0.000	0.000	0.000	0.000
100	A	107	ILE	0	-0.032	-0.008	27.502	0.000	0.000	0.000	0.000	0.000	0.000
101	A	108	GLU	-1	-0.832	-0.905	26.563	0.062	0.062	0.000	0.000	0.000	0.000
102	A	109	THR	0	0.001	-0.010	26.270	0.011	0.011	0.000	0.000	0.000	0.000
103	A	110	ASP	-1	-0.786	-0.875	24.556	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	111	SER	0	-0.058	-0.045	22.129	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	112	THR	0	-0.072	-0.046	21.557	0.019	0.019	0.000	0.000	0.000	0.000
106	A	113	HIS	0	-0.016	0.011	19.443	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	114	THR	0	-0.008	-0.001	18.368	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	115	PHE	0	-0.029	-0.014	14.541	0.030	0.030	0.000	0.000	0.000	0.000
109	A	116	PRO	0	0.031	0.026	13.328	0.047	0.047	0.000	0.000	0.000	0.000
110	A	117	ASP	-1	-0.812	-0.907	8.677	0.249	0.249	0.000	0.000	0.000	0.000
111	A	118	HIS	0	0.001	0.008	9.666	0.255	0.255	0.000	0.000	0.000	0.000
112	A	119	PRO	0	0.019	0.013	9.151	-0.043	-0.043	0.000	0.000	0.000	0.000
113	A	120	TRP	0	-0.008	0.006	12.130	-0.042	-0.042	0.000	0.000	0.000	0.000
114	A	121	LEU	0	-0.015	0.000	15.104	-0.027	-0.027	0.000	0.000	0.000	0.000
115	A	122	SER	0	-0.029	-0.010	14.181	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	123	SER	0	-0.055	-0.036	16.706	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	124	PRO	0	0.049	0.000	18.719	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	125	ASP	-1	-0.877	-0.936	20.889	0.175	0.175	0.000	0.000	0.000	0.000
119	A	126	GLY	0	-0.011	-0.004	19.514	-0.025	-0.025	0.000	0.000	0.000	0.000
120	A	127	ARG	1	0.888	0.938	17.936	-0.164	-0.164	0.000	0.000	0.000	0.000
121	A	128	ALA	0	0.024	0.012	22.454	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	129	ALA	0	-0.017	-0.007	22.831	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	130	LEU	0	-0.013	-0.010	21.110	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	131	CYS	0	-0.023	-0.019	24.301	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	132	ARG	1	0.837	0.906	25.854	-0.095	-0.095	0.000	0.000	0.000	0.000
126	A	133	VAL	0	0.038	0.014	25.893	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	134	LEU	0	0.008	0.007	25.347	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	135	GLN	0	-0.029	0.007	29.457	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	136	ALA	0	0.012	0.011	32.067	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	137	TYR	0	-0.049	-0.061	31.074	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	138	SER	0	-0.034	-0.009	33.056	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	139	VAL	0	0.029	0.021	34.871	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	140	HIS	0	-0.021	-0.011	35.220	0.002	0.002	0.000	0.000	0.000	0.000
134	A	141	ASN	0	-0.055	-0.061	35.442	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	142	GLU	-1	-0.752	-0.842	37.232	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	143	ARG	1	0.823	0.929	39.365	0.011	0.011	0.000	0.000	0.000	0.000
137	A	144	VAL	0	-0.055	-0.015	33.700	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	145	GLY	0	0.017	0.019	35.825	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	146	TYR	0	-0.027	-0.076	27.134	0.000	0.000	0.000	0.000	0.000	0.000
140	A	147	VAL	0	-0.009	-0.009	29.360	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	148	ARG	1	0.927	0.956	23.293	0.034	0.034	0.000	0.000	0.000	0.000
142	A	149	ALA	0	0.008	-0.005	24.812	0.000	0.000	0.000	0.000	0.000	0.000
143	A	150	MET	0	-0.009	0.008	24.116	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	151	ASN	0	0.003	0.026	22.156	0.003	0.003	0.000	0.000	0.000	0.000
145	A	152	THR	0	0.051	-0.013	18.843	0.015	0.015	0.000	0.000	0.000	0.000
146	A	153	ILE	0	0.002	0.016	19.359	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	154	VAL	0	0.047	0.016	21.066	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	155	GLY	0	0.005	0.007	18.883	0.012	0.012	0.000	0.000	0.000	0.000
149	A	156	LEU	0	0.013	-0.008	14.837	0.008	0.008	0.000	0.000	0.000	0.000
150	A	157	MET	0	-0.043	-0.003	17.405	0.000	0.000	0.000	0.000	0.000	0.000
151	A	158	LEU	0	0.000	0.003	19.945	0.006	0.006	0.000	0.000	0.000	0.000
152	A	159	VAL	0	-0.043	-0.019	13.414	0.017	0.017	0.000	0.000	0.000	0.000
153	A	160	ALA	0	-0.017	-0.003	16.431	0.000	0.000	0.000	0.000	0.000	0.000
154	A	161	LEU	0	-0.063	-0.016	17.538	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	162	ASN	0	-0.010	-0.012	18.722	0.009	0.009	0.000	0.000	0.000	0.000
156	A	163	ARG	1	0.937	0.972	15.359	-0.210	-0.210	0.000	0.000	0.000	0.000
157	A	164	ASN	0	0.001	0.013	21.134	0.006	0.006	0.000	0.000	0.000	0.000
158	A	165	GLU	-1	-0.722	-0.839	24.552	0.055	0.055	0.000	0.000	0.000	0.000
159	A	166	GLU	-1	-0.789	-0.851	26.302	0.004	0.004	0.000	0.000	0.000	0.000
160	A	167	ALA	0	-0.014	-0.017	25.515	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	168	ALA	0	0.037	0.008	23.764	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	169	PHE	0	-0.008	-0.001	25.530	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	170	TRP	0	-0.026	-0.035	29.101	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	171	LEU	0	0.014	0.006	23.813	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	172	LEU	0	-0.016	-0.005	26.801	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	173	ALA	0	-0.010	-0.011	28.335	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	174	ALA	0	-0.008	-0.014	29.975	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	175	LEU	0	-0.041	-0.016	25.578	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	176	VAL	0	-0.021	-0.020	29.573	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	177	GLU	-1	-0.808	-0.856	32.112	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	178	ASP	-1	-0.813	-0.894	34.071	-0.036	-0.036	0.000	0.000	0.000	0.000
172	A	179	ILE	0	-0.054	-0.001	29.169	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	180	LEU	0	-0.027	-0.020	28.265	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	181	TYR	0	-0.011	0.000	32.193	0.004	0.004	0.000	0.000	0.000	0.000
175	A	182	PRO	0	0.070	0.033	35.427	0.000	0.000	0.000	0.000	0.000	0.000
176	A	183	GLY	0	0.036	0.023	37.161	0.000	0.000	0.000	0.000	0.000	0.000
177	A	184	THR	0	-0.051	-0.029	30.924	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	185	TYR	0	-0.033	-0.026	26.776	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	186	SER	0	-0.024	-0.015	33.313	0.006	0.006	0.000	0.000	0.000	0.000
180	A	187	ARG	1	0.904	0.948	35.373	0.024	0.024	0.000	0.000	0.000	0.000
181	A	196	MET	0	0.047	0.024	29.657	0.000	0.000	0.000	0.000	0.000	0.000
182	A	197	ARG	1	0.799	0.872	33.324	0.074	0.074	0.000	0.000	0.000	0.000
183	A	198	ALA	0	0.015	0.007	33.812	0.000	0.000	0.000	0.000	0.000	0.000
184	A	199	LEU	0	0.002	0.004	28.207	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	200	ASP	-1	-0.772	-0.874	32.104	-0.093	-0.093	0.000	0.000	0.000	0.000
186	A	201	GLU	-1	-0.820	-0.892	34.608	-0.080	-0.080	0.000	0.000	0.000	0.000
187	A	202	LEU	0	-0.036	-0.013	31.561	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	203	ILE	0	0.004	0.008	30.137	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	204	GLY	0	-0.011	-0.008	33.026	0.000	0.000	0.000	0.000	0.000	0.000
190	A	205	THR	0	-0.066	-0.041	36.112	0.001	0.001	0.000	0.000	0.000	0.000
191	A	206	LYS	1	0.800	0.897	30.639	0.135	0.135	0.000	0.000	0.000	0.000
192	A	207	LEU	0	-0.055	-0.013	28.448	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	208	PRO	0	0.069	0.033	32.827	0.001	0.001	0.000	0.000	0.000	0.000
194	A	209	ARG	1	0.851	0.916	30.467	0.148	0.148	0.000	0.000	0.000	0.000
195	A	210	LEU	0	0.034	0.012	28.534	0.002	0.002	0.000	0.000	0.000	0.000
196	A	211	GLN	0	-0.028	-0.011	32.511	0.002	0.002	0.000	0.000	0.000	0.000
197	A	212	GLN	0	-0.007	-0.001	35.277	0.006	0.006	0.000	0.000	0.000	0.000
198	A	213	HIS	0	-0.012	-0.008	30.760	0.007	0.007	0.000	0.000	0.000	0.000
199	A	214	PHE	0	0.008	-0.024	28.378	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	215	GLN	0	-0.018	-0.011	34.085	0.006	0.006	0.000	0.000	0.000	0.000
201	A	216	ALA	0	-0.026	-0.002	36.904	0.005	0.005	0.000	0.000	0.000	0.000
202	A	217	ILE	0	-0.085	-0.037	31.514	0.001	0.001	0.000	0.000	0.000	0.000
203	A	218	ASP	-1	-0.902	-0.938	35.120	-0.073	-0.073	0.000	0.000	0.000	0.000
204	A	219	PHE	0	-0.061	-0.034	27.249	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	220	ASP	-1	-0.808	-0.864	33.054	-0.092	-0.092	0.000	0.000	0.000	0.000
206	A	221	ILE	0	0.022	0.001	27.293	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	222	SER	0	-0.047	-0.064	28.889	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	223	MET	0	0.032	0.028	29.059	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	224	LEU	0	-0.010	0.001	22.258	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	225	ALA	0	0.014	-0.008	24.692	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	226	THR	0	-0.018	-0.025	26.466	0.004	0.004	0.000	0.000	0.000	0.000
212	A	227	ASP	-1	-0.828	-0.900	22.462	-0.130	-0.130	0.000	0.000	0.000	0.000
213	A	228	TRP	0	-0.035	-0.025	20.707	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	229	TYR	0	-0.012	-0.015	23.179	0.003	0.003	0.000	0.000	0.000	0.000
215	A	230	LEU	0	0.034	0.024	26.104	0.004	0.004	0.000	0.000	0.000	0.000
216	A	231	CYS	0	0.010	0.021	21.790	0.016	0.016	0.000	0.000	0.000	0.000
217	A	232	LEU	0	0.026	0.040	21.464	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	233	PHE	0	0.052	0.002	18.267	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	234	SER	0	-0.053	-0.030	16.973	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	235	VAL	0	-0.014	-0.004	16.641	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	236	SER	0	-0.060	-0.038	16.964	0.012	0.012	0.000	0.000	0.000	0.000
222	A	237	LEU	0	0.016	0.019	14.192	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	238	PRO	0	0.026	0.024	8.821	0.025	0.025	0.000	0.000	0.000	0.000
224	A	239	SER	0	-0.014	-0.031	10.124	0.122	0.122	0.000	0.000	0.000	0.000
225	A	240	GLU	-1	-0.768	-0.876	7.395	-0.879	-0.879	0.000	0.000	0.000	0.000
226	A	241	THR	0	-0.035	-0.024	11.663	0.049	0.049	0.000	0.000	0.000	0.000
227	A	242	VAL	0	0.004	0.015	13.849	0.058	0.058	0.000	0.000	0.000	0.000
228	A	243	MET	0	-0.004	0.014	13.985	0.050	0.050	0.000	0.000	0.000	0.000
229	A	244	ARG	1	0.812	0.900	16.314	0.302	0.302	0.000	0.000	0.000	0.000
230	A	245	THR	0	-0.039	-0.043	18.205	0.031	0.031	0.000	0.000	0.000	0.000
231	A	246	TRP	0	-0.059	-0.051	19.698	0.026	0.026	0.000	0.000	0.000	0.000
232	A	247	ASP	-1	-0.710	-0.819	19.662	-0.172	-0.172	0.000	0.000	0.000	0.000
233	A	248	SER	0	0.025	-0.009	22.331	0.011	0.011	0.000	0.000	0.000	0.000
234	A	249	LEU	0	-0.026	0.001	24.173	0.013	0.013	0.000	0.000	0.000	0.000
235	A	250	PHE	0	0.014	-0.007	22.549	0.013	0.013	0.000	0.000	0.000	0.000
236	A	251	TYR	0	0.040	0.009	27.139	0.008	0.008	0.000	0.000	0.000	0.000
237	A	252	GLU	-1	-0.835	-0.875	27.660	-0.125	-0.125	0.000	0.000	0.000	0.000
238	A	253	GLY	0	0.037	0.037	29.575	0.004	0.004	0.000	0.000	0.000	0.000
239	A	254	PRO	0	0.040	0.004	29.164	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	255	LYS	1	0.934	0.960	29.557	0.075	0.075	0.000	0.000	0.000	0.000
241	A	256	ILE	0	-0.017	0.005	24.481	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	257	LEU	0	0.023	0.027	24.775	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	258	PHE	0	0.038	0.003	26.043	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	259	ARG	1	0.926	0.977	27.300	0.115	0.115	0.000	0.000	0.000	0.000
245	A	260	VAL	0	0.059	0.022	20.862	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	261	ALA	0	-0.001	0.007	23.142	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	262	LEU	0	0.015	0.001	24.844	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	263	ALA	0	-0.019	-0.005	22.994	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	264	MET	0	-0.026	-0.003	17.696	-0.022	-0.022	0.000	0.000	0.000	0.000
250	A	265	LEU	0	-0.017	-0.011	21.994	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	266	LYS	1	0.887	0.934	25.135	0.183	0.183	0.000	0.000	0.000	0.000
252	A	267	ILE	0	-0.055	-0.029	19.218	0.001	0.001	0.000	0.000	0.000	0.000
253	A	268	TYR	0	0.016	0.010	16.123	-0.017	-0.017	0.000	0.000	0.000	0.000
254	A	269	GLU	-1	-0.776	-0.886	22.928	-0.141	-0.141	0.000	0.000	0.000	0.000
255	A	270	ASP	-1	-0.851	-0.920	25.774	-0.183	-0.183	0.000	0.000	0.000	0.000
256	A	271	ASN	0	-0.047	-0.036	21.099	0.006	0.006	0.000	0.000	0.000	0.000
257	A	272	MET	0	-0.005	0.025	24.505	0.008	0.008	0.000	0.000	0.000	0.000
258	A	273	LEU	0	0.001	-0.002	26.734	0.011	0.011	0.000	0.000	0.000	0.000
259	A	274	ARG	1	0.791	0.895	24.089	0.209	0.209	0.000	0.000	0.000	0.000
260	A	275	VAL	0	-0.027	-0.004	25.563	0.001	0.001	0.000	0.000	0.000	0.000
261	A	276	GLY	0	0.006	0.004	28.977	0.002	0.002	0.000	0.000	0.000	0.000
262	A	277	ASP	-1	-0.805	-0.909	30.330	-0.097	-0.097	0.000	0.000	0.000	0.000
263	A	278	ALA	0	0.043	0.031	29.788	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	279	GLY	0	0.011	0.002	28.841	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	280	GLU	-1	-0.887	-0.972	23.799	-0.187	-0.187	0.000	0.000	0.000	0.000
266	A	281	LEU	0	-0.033	-0.006	24.684	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	282	LEU	0	-0.018	-0.004	24.450	-0.021	-0.021	0.000	0.000	0.000	0.000
268	A	283	MET	0	-0.032	-0.011	22.058	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	284	ARG	1	0.906	0.957	17.178	0.294	0.294	0.000	0.000	0.000	0.000
270	A	285	MET	0	0.027	0.007	19.770	-0.045	-0.045	0.000	0.000	0.000	0.000
271	A	286	ARG	1	0.812	0.901	19.237	0.130	0.130	0.000	0.000	0.000	0.000
272	A	287	ASN	0	-0.012	-0.016	16.033	-0.046	-0.046	0.000	0.000	0.000	0.000
273	A	288	ALA	0	-0.042	-0.009	15.129	-0.064	-0.064	0.000	0.000	0.000	0.000
274	A	289	ALA	0	0.015	0.015	15.505	-0.059	-0.059	0.000	0.000	0.000	0.000
275	A	290	ALA	0	0.038	0.013	12.862	-0.045	-0.045	0.000	0.000	0.000	0.000
276	A	291	THR	0	-0.130	-0.064	10.700	-0.140	-0.140	0.000	0.000	0.000	0.000
277	A	292	MET	0	-0.008	0.019	12.023	-0.038	-0.038	0.000	0.000	0.000	0.000
278	A	293	HIS	0	0.067	0.021	6.770	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	294	GLN	0	0.051	0.041	11.219	0.051	0.051	0.000	0.000	0.000	0.000
280	A	295	ARG	1	0.870	0.887	10.057	0.648	0.648	0.000	0.000	0.000	0.000
281	A	296	ASP	-1	-0.771	-0.860	15.456	-0.275	-0.275	0.000	0.000	0.000	0.000
282	A	297	VAL	0	0.016	0.001	17.966	0.037	0.037	0.000	0.000	0.000	0.000
283	A	298	LEU	0	0.012	0.015	17.306	0.033	0.033	0.000	0.000	0.000	0.000
284	A	299	MET	0	-0.015	-0.006	19.249	0.029	0.029	0.000	0.000	0.000	0.000
285	A	300	ALA	0	-0.014	-0.010	21.631	0.024	0.024	0.000	0.000	0.000	0.000
286	A	301	THR	0	-0.040	-0.038	22.693	0.023	0.023	0.000	0.000	0.000	0.000
287	A	302	ALA	0	-0.036	-0.007	23.785	0.015	0.015	0.000	0.000	0.000	0.000
288	A	303	PHE	0	-0.068	-0.055	24.495	0.018	0.018	0.000	0.000	0.000	0.000
289	A	304	ASP	-1	-0.754	-0.872	27.622	-0.150	-0.150	0.000	0.000	0.000	0.000
290	A	305	HIS	0	-0.032	-0.010	29.352	0.007	0.007	0.000	0.000	0.000	0.000
291	A	306	ILE	0	0.002	0.017	29.837	0.009	0.009	0.000	0.000	0.000	0.000
292	A	307	GLY	0	0.033	0.015	33.345	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	308	SER	0	-0.073	-0.030	36.239	0.009	0.009	0.000	0.000	0.000	0.000

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