FMO DATABASE

FMODB ID: 4J8YN

Calculation Name: 3D3Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D3Q

Chain ID: A

ChEMBL ID:

UniProt ID: Q8CQL3

Base Structure: X-ray

Registration Date: 2023-09-23

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	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4749589.719626
FMO2-HF: Nuclear repulsion	4623377.308843
FMO2-HF: Total energy	-126212.410784
FMO2-MP2: Total energy	-126579.374996

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:6:LYS)

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.
-15.863	-7.5140000000001	12.434	-8.961	-11.822	-0.101

Interaction energy analysis for fragmet #1(A:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.881 / q_NPA : 0.925

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	8	PHE	0	0.046	0.018	3.829	-3.268	-1.956	-0.010	-0.562	-0.740	0.001
4	A	9	LEU	0	0.013	0.007	6.273	2.465	2.465	0.000	0.000	0.000	0.000
5	A	10	ILE	0	0.011	0.019	8.102	-1.191	-1.191	0.000	0.000	0.000	0.000
6	A	11	VAL	0	-0.012	-0.013	10.448	0.536	0.536	0.000	0.000	0.000	0.000
7	A	12	ILE	0	0.038	0.032	13.184	0.048	0.048	0.000	0.000	0.000	0.000
8	A	13	VAL	0	0.002	0.012	16.447	0.867	0.867	0.000	0.000	0.000	0.000
9	A	14	GLY	0	0.075	0.008	18.928	0.188	0.188	0.000	0.000	0.000	0.000
10	A	15	PRO	0	-0.060	-0.022	22.598	0.133	0.133	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.065	0.014	26.005	-0.165	-0.165	0.000	0.000	0.000	0.000
12	A	17	ALA	0	0.071	0.054	27.651	0.237	0.237	0.000	0.000	0.000	0.000
13	A	18	SER	0	-0.054	-0.030	25.191	0.276	0.276	0.000	0.000	0.000	0.000
14	A	19	GLY	0	0.059	0.010	26.322	-0.079	-0.079	0.000	0.000	0.000	0.000
15	A	20	LYS	1	0.889	0.956	21.138	13.050	13.050	0.000	0.000	0.000	0.000
16	A	21	THR	0	0.039	0.014	21.834	-0.667	-0.667	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.794	-0.890	23.492	-11.302	-11.302	0.000	0.000	0.000	0.000
18	A	23	LEU	0	-0.021	-0.025	20.496	-0.139	-0.139	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.019	-0.026	19.265	-0.647	-0.647	0.000	0.000	0.000	0.000
20	A	25	ILE	0	0.068	0.053	20.001	-0.535	-0.535	0.000	0.000	0.000	0.000
21	A	26	GLU	-1	-0.909	-0.959	22.509	-11.217	-11.217	0.000	0.000	0.000	0.000
22	A	27	VAL	0	-0.058	-0.036	16.596	-0.147	-0.147	0.000	0.000	0.000	0.000
23	A	28	ALA	0	-0.019	-0.014	18.514	-0.375	-0.375	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.882	0.943	19.520	10.751	10.751	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.892	0.968	20.712	13.274	13.274	0.000	0.000	0.000	0.000
26	A	31	PHE	0	-0.052	-0.039	16.225	-0.165	-0.165	0.000	0.000	0.000	0.000
27	A	32	ASN	0	0.020	0.004	17.170	-0.900	-0.900	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.007	0.016	16.420	-0.516	-0.516	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.830	-0.931	16.033	-13.287	-13.287	0.000	0.000	0.000	0.000
30	A	35	ILE	0	0.006	0.003	15.916	-1.087	-1.087	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.042	-0.022	13.329	0.471	0.471	0.000	0.000	0.000	0.000
32	A	37	SER	0	0.016	0.009	17.157	-0.581	-0.581	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.008	-0.017	17.998	-0.359	-0.359	0.000	0.000	0.000	0.000
34	A	39	ASP	-1	-0.924	-0.968	18.594	-12.137	-12.137	0.000	0.000	0.000	0.000
35	A	40	SER	0	-0.019	-0.015	22.274	-0.046	-0.046	0.000	0.000	0.000	0.000
36	A	41	MET	0	-0.073	-0.036	23.646	0.283	0.283	0.000	0.000	0.000	0.000
37	A	42	GLN	0	0.011	0.010	24.689	0.145	0.145	0.000	0.000	0.000	0.000
38	A	43	VAL	0	0.004	0.007	23.101	0.058	0.058	0.000	0.000	0.000	0.000
39	A	44	TYR	0	-0.052	-0.022	25.856	0.000	0.000	0.000	0.000	0.000	0.000
40	A	45	GLN	0	0.071	0.037	29.611	-0.183	-0.183	0.000	0.000	0.000	0.000
41	A	46	GLY	0	-0.013	-0.004	32.052	0.165	0.165	0.000	0.000	0.000	0.000
42	A	47	MET	0	-0.066	-0.024	31.909	0.111	0.111	0.000	0.000	0.000	0.000
43	A	48	ASP	-1	-0.798	-0.890	31.610	-9.402	-9.402	0.000	0.000	0.000	0.000
44	A	49	ILE	0	-0.002	-0.003	32.315	-0.244	-0.244	0.000	0.000	0.000	0.000
45	A	50	GLY	0	-0.065	-0.035	33.964	-0.120	-0.120	0.000	0.000	0.000	0.000
46	A	51	THR	0	-0.082	-0.067	28.799	-0.254	-0.254	0.000	0.000	0.000	0.000
47	A	52	ALA	0	-0.132	-0.071	28.628	-0.427	-0.427	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.745	0.875	27.980	9.524	9.524	0.000	0.000	0.000	0.000
49	A	54	VAL	0	-0.025	0.008	25.162	0.227	0.227	0.000	0.000	0.000	0.000
50	A	55	THR	0	0.030	0.009	28.460	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	56	THR	0	0.058	-0.011	29.359	-0.141	-0.141	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.995	-0.986	30.010	-8.520	-8.520	0.000	0.000	0.000	0.000
53	A	58	GLU	-1	-0.841	-0.927	29.710	-9.644	-9.644	0.000	0.000	0.000	0.000
54	A	59	MET	0	-0.101	-0.036	25.636	-0.311	-0.311	0.000	0.000	0.000	0.000
55	A	60	GLU	-1	-0.870	-0.940	26.011	-10.643	-10.643	0.000	0.000	0.000	0.000
56	A	61	GLY	0	-0.031	-0.003	27.354	-0.066	-0.066	0.000	0.000	0.000	0.000
57	A	62	ILE	0	-0.055	-0.027	21.008	-0.303	-0.303	0.000	0.000	0.000	0.000
58	A	63	PRO	0	0.008	0.014	20.613	0.119	0.119	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.003	-0.017	20.755	-0.702	-0.702	0.000	0.000	0.000	0.000
60	A	65	TYR	0	-0.032	-0.026	17.982	0.463	0.463	0.000	0.000	0.000	0.000
61	A	66	MET	0	-0.070	-0.047	18.345	-0.290	-0.290	0.000	0.000	0.000	0.000
62	A	67	ILE	0	0.014	0.001	21.546	-0.093	-0.093	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.806	-0.877	24.983	-9.672	-9.672	0.000	0.000	0.000	0.000
64	A	69	ILE	0	-0.073	-0.039	22.685	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	70	LEU	0	-0.056	-0.036	25.428	-0.074	-0.074	0.000	0.000	0.000	0.000
66	A	71	PRO	0	0.058	0.043	29.114	0.038	0.038	0.000	0.000	0.000	0.000
67	A	72	PRO	0	0.052	0.015	31.825	-0.268	-0.268	0.000	0.000	0.000	0.000
68	A	73	ASP	-1	-0.900	-0.937	33.146	-8.764	-8.764	0.000	0.000	0.000	0.000
69	A	74	ALA	0	-0.009	0.017	29.632	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	75	SER	0	-0.016	-0.012	28.607	-0.178	-0.178	0.000	0.000	0.000	0.000
71	A	76	PHE	0	0.064	0.016	20.747	-0.511	-0.511	0.000	0.000	0.000	0.000
72	A	77	SER	0	-0.008	-0.018	22.842	-0.091	-0.091	0.000	0.000	0.000	0.000
73	A	78	ALA	0	0.027	0.014	18.799	-0.349	-0.349	0.000	0.000	0.000	0.000
74	A	79	TYR	0	0.032	0.005	15.947	-0.426	-0.426	0.000	0.000	0.000	0.000
75	A	80	GLU	-1	-0.820	-0.883	18.008	-13.610	-13.610	0.000	0.000	0.000	0.000
76	A	81	PHE	0	-0.008	-0.017	15.112	-0.230	-0.230	0.000	0.000	0.000	0.000
77	A	82	LYS	1	0.866	0.957	11.673	23.328	23.328	0.000	0.000	0.000	0.000
78	A	83	LYS	1	0.979	0.995	14.070	13.164	13.164	0.000	0.000	0.000	0.000
79	A	84	ARG	1	0.846	0.900	15.563	12.351	12.351	0.000	0.000	0.000	0.000
80	A	85	ALA	0	0.057	0.034	13.403	0.026	0.026	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.905	-0.962	10.446	-23.595	-23.595	0.000	0.000	0.000	0.000
82	A	87	LYS	1	0.858	0.933	11.060	14.477	14.477	0.000	0.000	0.000	0.000
83	A	88	TYR	0	0.066	0.030	13.253	0.028	0.028	0.000	0.000	0.000	0.000
84	A	89	ILE	0	0.030	0.022	8.057	0.158	0.158	0.000	0.000	0.000	0.000
85	A	90	LYS	1	0.943	0.984	8.432	19.449	19.449	0.000	0.000	0.000	0.000
86	A	91	ASP	-1	-0.832	-0.891	10.249	-14.181	-14.181	0.000	0.000	0.000	0.000
87	A	92	ILE	0	0.023	0.007	12.566	0.409	0.409	0.000	0.000	0.000	0.000
88	A	93	THR	0	-0.041	-0.036	7.714	-0.235	-0.235	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.837	0.909	10.873	15.184	15.184	0.000	0.000	0.000	0.000
90	A	95	ARG	1	0.748	0.876	12.631	15.077	15.077	0.000	0.000	0.000	0.000
91	A	96	GLY	0	0.003	0.012	13.353	0.572	0.572	0.000	0.000	0.000	0.000
92	A	97	LYS	1	0.900	0.978	13.737	13.995	13.995	0.000	0.000	0.000	0.000
93	A	98	VAL	0	0.035	0.001	11.648	-1.496	-1.496	0.000	0.000	0.000	0.000
94	A	99	PRO	0	-0.020	0.008	9.159	1.187	1.187	0.000	0.000	0.000	0.000
95	A	100	ILE	0	0.029	0.008	11.303	-1.595	-1.595	0.000	0.000	0.000	0.000
96	A	101	ILE	0	-0.020	0.014	11.420	0.806	0.806	0.000	0.000	0.000	0.000
97	A	102	ALA	0	0.071	0.041	14.800	-0.299	-0.299	0.000	0.000	0.000	0.000
98	A	103	GLY	0	-0.054	-0.024	18.198	0.502	0.502	0.000	0.000	0.000	0.000
99	A	104	GLY	0	0.104	0.049	17.781	-0.917	-0.917	0.000	0.000	0.000	0.000
100	A	105	THR	0	-0.064	-0.033	19.308	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	106	GLY	0	0.044	0.002	17.850	-0.820	-0.820	0.000	0.000	0.000	0.000
102	A	107	LEU	0	0.022	0.011	16.823	-1.038	-1.038	0.000	0.000	0.000	0.000
103	A	108	TYR	0	0.039	0.027	16.550	-1.063	-1.063	0.000	0.000	0.000	0.000
104	A	109	ILE	0	0.009	0.018	13.228	-0.884	-0.884	0.000	0.000	0.000	0.000
105	A	110	GLN	0	0.018	-0.018	12.281	-0.735	-0.735	0.000	0.000	0.000	0.000
106	A	111	SER	0	-0.058	-0.037	11.894	-1.495	-1.495	0.000	0.000	0.000	0.000
107	A	112	LEU	0	-0.020	0.002	10.241	-0.482	-0.482	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.012	-0.010	8.115	-1.744	-1.744	0.000	0.000	0.000	0.000
109	A	114	TYR	0	-0.002	-0.018	6.726	-4.571	-4.571	0.000	0.000	0.000	0.000
110	A	115	ASN	0	0.045	0.015	8.508	4.509	4.509	0.000	0.000	0.000	0.000
111	A	116	TYR	0	-0.024	-0.017	10.267	0.163	0.163	0.000	0.000	0.000	0.000
112	A	117	ALA	0	-0.005	0.007	12.906	0.490	0.490	0.000	0.000	0.000	0.000
113	A	118	PHE	0	-0.052	-0.028	16.522	-0.048	-0.048	0.000	0.000	0.000	0.000
114	A	119	GLU	-1	-0.790	-0.894	17.339	-17.164	-17.164	0.000	0.000	0.000	0.000
115	A	120	ASP	-1	-0.983	-0.975	20.378	-12.779	-12.779	0.000	0.000	0.000	0.000
116	A	121	GLU	-1	-0.815	-0.938	18.492	-17.602	-17.602	0.000	0.000	0.000	0.000
117	A	122	SER	0	-0.033	-0.045	23.086	0.315	0.315	0.000	0.000	0.000	0.000
118	A	123	ILE	0	-0.011	0.013	24.530	0.318	0.318	0.000	0.000	0.000	0.000
119	A	124	SER	0	0.033	0.030	27.097	0.250	0.250	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.863	-0.965	30.889	-10.344	-10.344	0.000	0.000	0.000	0.000
121	A	126	ASP	-1	-0.881	-0.914	32.750	-8.685	-8.685	0.000	0.000	0.000	0.000
122	A	127	LYS	1	0.880	0.937	29.070	10.755	10.755	0.000	0.000	0.000	0.000
123	A	128	MET	0	0.004	0.019	26.881	-0.332	-0.332	0.000	0.000	0.000	0.000
124	A	129	LYS	1	0.973	0.987	31.096	8.307	8.307	0.000	0.000	0.000	0.000
125	A	130	GLN	0	0.029	0.017	32.116	-0.138	-0.138	0.000	0.000	0.000	0.000
126	A	131	VAL	0	-0.002	-0.013	27.253	0.001	0.001	0.000	0.000	0.000	0.000
127	A	132	LYS	1	0.950	0.980	28.659	10.881	10.881	0.000	0.000	0.000	0.000
128	A	133	LEU	0	0.003	-0.012	31.718	0.059	0.059	0.000	0.000	0.000	0.000
129	A	134	LYS	1	0.983	0.997	31.703	9.540	9.540	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.014	-0.019	27.181	-0.049	-0.049	0.000	0.000	0.000	0.000
131	A	136	LYS	1	0.954	0.984	31.348	9.053	9.053	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.935	-0.957	34.231	-8.394	-8.394	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.118	-0.071	30.046	0.049	0.049	0.000	0.000	0.000	0.000
134	A	139	GLU	-1	-0.962	-0.987	32.730	-9.619	-9.619	0.000	0.000	0.000	0.000
135	A	140	HIS	0	0.033	0.020	33.995	0.031	0.031	0.000	0.000	0.000	0.000
136	A	141	LEU	0	-0.039	-0.003	32.390	0.075	0.075	0.000	0.000	0.000	0.000
137	A	142	ASN	0	0.099	0.058	33.673	-0.463	-0.463	0.000	0.000	0.000	0.000
138	A	143	ASN	0	0.063	0.000	29.226	-0.300	-0.300	0.000	0.000	0.000	0.000
139	A	144	ASN	0	0.063	0.029	29.507	-0.576	-0.576	0.000	0.000	0.000	0.000
140	A	145	LYS	1	0.924	0.990	31.003	8.509	8.509	0.000	0.000	0.000	0.000
141	A	146	LEU	0	-0.009	-0.024	27.660	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	147	HIS	0	-0.011	0.003	23.445	0.140	0.140	0.000	0.000	0.000	0.000
143	A	148	GLU	-1	-0.871	-0.932	27.349	-10.646	-10.646	0.000	0.000	0.000	0.000
144	A	149	TYR	0	-0.064	-0.044	29.012	-0.060	-0.060	0.000	0.000	0.000	0.000
145	A	150	LEU	0	-0.033	0.005	21.980	-0.162	-0.162	0.000	0.000	0.000	0.000
146	A	151	ALA	0	0.034	0.001	25.145	-0.320	-0.320	0.000	0.000	0.000	0.000
147	A	152	SER	0	-0.136	-0.072	26.087	-0.116	-0.116	0.000	0.000	0.000	0.000
148	A	153	PHE	0	0.005	0.012	25.083	0.147	0.147	0.000	0.000	0.000	0.000
149	A	154	ASP	-1	-0.745	-0.862	19.147	-17.080	-17.080	0.000	0.000	0.000	0.000
150	A	155	LYS	1	0.992	0.983	22.218	11.813	11.813	0.000	0.000	0.000	0.000
151	A	156	GLU	-1	-0.945	-0.969	14.624	-20.510	-20.510	0.000	0.000	0.000	0.000
152	A	157	SER	0	0.007	-0.023	17.909	-0.793	-0.793	0.000	0.000	0.000	0.000
153	A	158	ALA	0	-0.047	-0.023	18.904	-0.128	-0.128	0.000	0.000	0.000	0.000
154	A	159	LYS	1	0.931	0.988	18.347	16.735	16.735	0.000	0.000	0.000	0.000
155	A	160	ASP	-1	-0.893	-0.953	16.624	-19.053	-19.053	0.000	0.000	0.000	0.000
156	A	161	ILE	0	-0.064	-0.028	17.852	0.038	0.038	0.000	0.000	0.000	0.000
157	A	162	HIS	0	0.097	0.049	19.866	0.557	0.557	0.000	0.000	0.000	0.000
158	A	163	PRO	0	0.057	0.019	22.953	-0.127	-0.127	0.000	0.000	0.000	0.000
159	A	164	ASN	0	0.032	0.003	25.746	0.498	0.498	0.000	0.000	0.000	0.000
160	A	165	ASN	0	-0.055	-0.019	19.786	0.344	0.344	0.000	0.000	0.000	0.000
161	A	166	ARG	1	0.945	0.966	23.171	10.120	10.120	0.000	0.000	0.000	0.000
162	A	167	LYS	1	0.992	0.993	21.834	13.951	13.951	0.000	0.000	0.000	0.000
163	A	168	ARG	1	0.941	0.967	14.508	19.547	19.547	0.000	0.000	0.000	0.000
164	A	169	VAL	0	0.053	0.043	20.357	-0.393	-0.393	0.000	0.000	0.000	0.000
165	A	170	LEU	0	0.021	0.009	22.830	0.083	0.083	0.000	0.000	0.000	0.000
166	A	171	ARG	1	0.968	0.987	17.785	16.257	16.257	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.014	0.012	19.694	-0.260	-0.260	0.000	0.000	0.000	0.000
168	A	173	ILE	0	0.018	0.001	20.741	0.224	0.224	0.000	0.000	0.000	0.000
169	A	174	GLU	-1	-0.971	-0.992	23.097	-13.039	-13.039	0.000	0.000	0.000	0.000
170	A	175	TYR	0	-0.140	-0.098	18.089	0.096	0.096	0.000	0.000	0.000	0.000
171	A	176	TYR	0	0.019	0.029	21.824	0.233	0.233	0.000	0.000	0.000	0.000
172	A	177	LEU	0	-0.021	0.003	23.595	0.397	0.397	0.000	0.000	0.000	0.000
173	A	178	LYS	1	0.817	0.929	24.229	13.164	13.164	0.000	0.000	0.000	0.000
174	A	179	THR	0	0.022	0.006	21.117	0.186	0.186	0.000	0.000	0.000	0.000
175	A	180	LYS	1	0.893	0.954	24.112	11.065	11.065	0.000	0.000	0.000	0.000
176	A	181	LYS	1	0.857	0.946	19.108	16.185	16.185	0.000	0.000	0.000	0.000
177	A	182	LEU	0	0.082	0.015	18.111	-0.165	-0.165	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.013	0.003	15.656	-0.505	-0.505	0.000	0.000	0.000	0.000
179	A	184	SER	0	-0.041	-0.049	14.981	-1.587	-1.587	0.000	0.000	0.000	0.000
180	A	185	SER	0	0.037	0.009	13.592	-1.688	-1.688	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.884	0.975	12.861	20.341	20.341	0.000	0.000	0.000	0.000
182	A	187	LYS	1	0.928	0.968	9.575	27.694	27.694	0.000	0.000	0.000	0.000
183	A	188	LYS	1	0.968	0.979	8.891	23.522	23.522	0.000	0.000	0.000	0.000
184	A	189	VAL	0	0.075	0.040	7.978	-4.337	-4.337	0.000	0.000	0.000	0.000
185	A	190	GLN	0	-0.029	0.024	8.034	-2.968	-2.968	0.000	0.000	0.000	0.000
186	A	191	GLN	0	-0.033	-0.017	4.766	-0.700	-0.627	-0.001	-0.001	-0.070	0.000
187	A	192	PHE	0	-0.035	-0.013	3.407	-17.612	-16.932	0.016	-0.293	-0.403	-0.002
188	A	193	THR	0	-0.057	-0.040	4.902	-1.093	-0.993	-0.001	-0.001	-0.098	0.000
189	A	194	GLU	-1	-0.905	-0.941	1.890	-100.031	-98.068	10.015	-6.194	-5.784	-0.079
190	A	195	ASN	0	-0.038	-0.028	3.211	-14.443	-12.923	0.074	-0.750	-0.844	-0.006
191	A	196	TYR	0	-0.010	-0.027	2.213	-0.528	1.095	1.566	-1.326	-1.864	-0.009
192	A	197	ASP	-1	-0.828	-0.892	2.665	-49.411	-48.478	0.761	0.169	-1.862	-0.006
193	A	198	THR	0	-0.056	-0.036	3.819	8.961	9.106	0.014	-0.003	-0.157	0.000
194	A	199	LEU	0	0.018	0.021	7.228	-0.501	-0.501	0.000	0.000	0.000	0.000
195	A	200	LEU	0	-0.026	-0.018	10.640	2.315	2.315	0.000	0.000	0.000	0.000
196	A	201	ILE	0	0.036	0.022	12.608	0.539	0.539	0.000	0.000	0.000	0.000
197	A	202	GLY	0	0.025	0.002	16.300	0.232	0.232	0.000	0.000	0.000	0.000
198	A	203	ILE	0	-0.025	0.015	19.399	0.293	0.293	0.000	0.000	0.000	0.000
199	A	204	GLU	-1	-0.948	-0.973	23.097	-12.677	-12.677	0.000	0.000	0.000	0.000
200	A	205	MET	0	-0.040	-0.018	25.306	0.258	0.258	0.000	0.000	0.000	0.000
201	A	206	SER	0	0.020	-0.005	29.149	-0.089	-0.089	0.000	0.000	0.000	0.000
202	A	207	ARG	1	0.957	0.959	31.800	9.218	9.218	0.000	0.000	0.000	0.000
203	A	208	GLU	-1	-0.899	-0.945	33.001	-9.018	-9.018	0.000	0.000	0.000	0.000
204	A	209	THR	0	0.026	-0.024	33.382	0.261	0.261	0.000	0.000	0.000	0.000
205	A	210	LEU	0	-0.041	-0.030	29.469	0.052	0.052	0.000	0.000	0.000	0.000
206	A	211	TYR	0	0.012	-0.035	32.653	0.123	0.123	0.000	0.000	0.000	0.000
207	A	212	LEU	0	0.017	0.028	35.568	0.148	0.148	0.000	0.000	0.000	0.000
208	A	213	ARG	1	0.891	0.933	30.794	9.858	9.858	0.000	0.000	0.000	0.000
209	A	214	ILE	0	-0.032	-0.011	31.509	0.015	0.015	0.000	0.000	0.000	0.000
210	A	215	ASN	0	0.045	0.016	35.025	0.073	0.073	0.000	0.000	0.000	0.000
211	A	216	LYS	1	1.006	1.010	37.829	7.878	7.878	0.000	0.000	0.000	0.000
212	A	217	ARG	1	0.952	0.971	32.031	9.772	9.772	0.000	0.000	0.000	0.000
213	A	218	VAL	0	-0.022	-0.014	36.346	0.005	0.005	0.000	0.000	0.000	0.000
214	A	219	ASP	-1	-0.824	-0.907	38.166	-7.384	-7.384	0.000	0.000	0.000	0.000
215	A	220	ILE	0	-0.020	-0.013	36.994	0.107	0.107	0.000	0.000	0.000	0.000
216	A	221	MET	0	-0.001	0.016	34.744	-0.049	-0.049	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.026	-0.019	38.523	0.077	0.077	0.000	0.000	0.000	0.000
218	A	223	GLY	0	-0.013	-0.004	42.053	0.153	0.153	0.000	0.000	0.000	0.000
219	A	224	HIS	0	0.008	-0.002	37.621	0.214	0.214	0.000	0.000	0.000	0.000
220	A	225	GLY	0	0.021	0.028	41.254	0.008	0.008	0.000	0.000	0.000	0.000
221	A	226	LEU	0	-0.013	-0.004	37.093	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	227	PHE	0	-0.023	-0.030	40.062	-0.065	-0.065	0.000	0.000	0.000	0.000
223	A	228	ASN	0	0.064	0.018	43.066	0.083	0.083	0.000	0.000	0.000	0.000
224	A	229	GLU	-1	-0.705	-0.842	36.245	-8.525	-8.525	0.000	0.000	0.000	0.000
225	A	230	VAL	0	-0.036	-0.036	38.854	-0.028	-0.028	0.000	0.000	0.000	0.000
226	A	231	GLN	0	-0.009	-0.008	40.804	0.032	0.032	0.000	0.000	0.000	0.000
227	A	232	HIS	0	0.060	0.041	41.560	-0.059	-0.059	0.000	0.000	0.000	0.000
228	A	233	LEU	0	-0.017	-0.014	36.713	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	234	VAL	0	-0.069	-0.035	40.556	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	235	GLU	-1	-0.920	-0.953	42.981	-6.437	-6.437	0.000	0.000	0.000	0.000
231	A	236	GLN	0	-0.098	-0.043	40.712	0.019	0.019	0.000	0.000	0.000	0.000
232	A	237	GLY	0	0.035	0.021	42.419	-0.076	-0.076	0.000	0.000	0.000	0.000
233	A	238	PHE	0	0.000	0.002	37.738	-0.119	-0.119	0.000	0.000	0.000	0.000
234	A	239	GLU	-1	-0.853	-0.913	38.443	-7.342	-7.342	0.000	0.000	0.000	0.000
235	A	240	ALA	0	-0.031	-0.024	39.936	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	241	SER	0	0.002	0.003	35.091	-0.156	-0.156	0.000	0.000	0.000	0.000
237	A	242	GLN	0	-0.006	-0.020	27.898	0.015	0.015	0.000	0.000	0.000	0.000
238	A	243	SER	0	0.016	0.001	31.528	0.026	0.026	0.000	0.000	0.000	0.000
239	A	244	MET	0	0.044	0.029	32.481	-0.087	-0.087	0.000	0.000	0.000	0.000
240	A	245	GLN	0	-0.052	-0.034	34.062	0.349	0.349	0.000	0.000	0.000	0.000
241	A	246	ALA	0	-0.029	-0.013	31.238	-0.124	-0.124	0.000	0.000	0.000	0.000
242	A	247	ILE	0	-0.092	-0.047	31.506	0.233	0.233	0.000	0.000	0.000	0.000
243	A	248	GLY	0	-0.009	-0.036	33.584	-0.181	-0.181	0.000	0.000	0.000	0.000
244	A	249	TYR	0	0.007	0.014	33.375	0.041	0.041	0.000	0.000	0.000	0.000
245	A	250	LYS	1	0.949	0.986	35.155	9.176	9.176	0.000	0.000	0.000	0.000
246	A	251	GLU	-1	-0.883	-0.950	37.350	-8.391	-8.391	0.000	0.000	0.000	0.000
247	A	252	LEU	0	0.021	-0.004	40.141	0.218	0.218	0.000	0.000	0.000	0.000
248	A	253	VAL	0	0.068	0.053	40.645	0.181	0.181	0.000	0.000	0.000	0.000
249	A	254	PRO	0	-0.046	-0.035	43.056	0.201	0.201	0.000	0.000	0.000	0.000
250	A	255	VAL	0	-0.012	-0.006	45.353	0.147	0.147	0.000	0.000	0.000	0.000
251	A	256	ILE	0	-0.025	0.002	43.875	0.140	0.140	0.000	0.000	0.000	0.000
252	A	257	LYS	1	0.817	0.904	46.015	6.957	6.957	0.000	0.000	0.000	0.000
253	A	258	GLY	0	0.033	0.037	50.364	0.131	0.131	0.000	0.000	0.000	0.000
254	A	259	ASN	0	-0.041	-0.016	49.861	0.195	0.195	0.000	0.000	0.000	0.000
255	A	260	ILE	0	-0.055	-0.026	46.056	-0.034	-0.034	0.000	0.000	0.000	0.000
256	A	261	SER	0	0.056	0.030	50.048	-0.033	-0.033	0.000	0.000	0.000	0.000
257	A	262	MET	0	0.079	0.027	44.990	-0.141	-0.141	0.000	0.000	0.000	0.000
258	A	263	GLU	-1	-0.885	-0.948	46.999	-6.375	-6.375	0.000	0.000	0.000	0.000
259	A	264	ASN	0	0.067	0.025	46.997	-0.189	-0.189	0.000	0.000	0.000	0.000
260	A	265	ALA	0	-0.013	-0.001	44.324	-0.191	-0.191	0.000	0.000	0.000	0.000
261	A	266	VAL	0	0.037	0.012	42.535	-0.272	-0.272	0.000	0.000	0.000	0.000
262	A	267	GLU	-1	-0.956	-0.969	42.171	-7.290	-7.290	0.000	0.000	0.000	0.000
263	A	268	LYS	1	0.928	0.960	41.375	7.082	7.082	0.000	0.000	0.000	0.000
264	A	269	LEU	0	0.043	0.064	36.888	-0.289	-0.289	0.000	0.000	0.000	0.000
265	A	270	LYS	1	0.887	0.932	37.315	7.191	7.191	0.000	0.000	0.000	0.000
266	A	271	GLN	0	-0.030	-0.004	37.200	-0.177	-0.177	0.000	0.000	0.000	0.000
267	A	272	HIS	0	-0.038	-0.033	35.034	-0.350	-0.350	0.000	0.000	0.000	0.000
268	A	273	SER	0	0.017	-0.017	33.018	-0.459	-0.459	0.000	0.000	0.000	0.000
269	A	274	ARG	1	0.893	0.955	32.225	7.896	7.896	0.000	0.000	0.000	0.000
270	A	275	GLN	0	-0.037	-0.030	32.263	-0.140	-0.140	0.000	0.000	0.000	0.000
271	A	276	TYR	0	0.015	0.017	25.932	-0.471	-0.471	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.033	0.014	27.919	-0.519	-0.519	0.000	0.000	0.000	0.000
273	A	278	LYS	1	0.944	0.980	27.319	9.594	9.594	0.000	0.000	0.000	0.000
274	A	279	ARG	1	0.963	0.981	26.404	10.343	10.343	0.000	0.000	0.000	0.000
275	A	280	GLN	0	0.037	0.000	22.522	-1.015	-1.015	0.000	0.000	0.000	0.000
276	A	281	LEU	0	-0.001	0.013	22.604	-0.730	-0.730	0.000	0.000	0.000	0.000
277	A	282	THR	0	-0.021	-0.031	22.849	-0.392	-0.392	0.000	0.000	0.000	0.000
278	A	283	TRP	0	0.016	0.027	15.856	-0.260	-0.260	0.000	0.000	0.000	0.000
279	A	284	PHE	0	0.029	0.005	16.040	-0.727	-0.727	0.000	0.000	0.000	0.000
280	A	285	LYS	1	0.824	0.918	18.209	13.562	13.562	0.000	0.000	0.000	0.000
281	A	286	ASN	0	-0.103	-0.055	19.495	0.389	0.389	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.948	0.977	16.421	16.112	16.112	0.000	0.000	0.000	0.000
283	A	288	MET	0	0.009	0.035	12.962	-1.660	-1.660	0.000	0.000	0.000	0.000
284	A	289	ASN	0	-0.029	-0.014	11.482	2.612	2.612	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.010	0.013	12.825	-1.415	-1.415	0.000	0.000	0.000	0.000
286	A	291	HIS	0	-0.039	-0.005	15.410	-0.185	-0.185	0.000	0.000	0.000	0.000
287	A	292	TRP	0	-0.065	-0.061	16.989	0.595	0.595	0.000	0.000	0.000	0.000
288	A	293	LEU	0	0.047	0.031	20.278	0.311	0.311	0.000	0.000	0.000	0.000
289	A	294	ASN	0	0.028	-0.002	22.983	0.311	0.311	0.000	0.000	0.000	0.000
290	A	295	LYS	1	1.015	0.991	26.519	11.054	11.054	0.000	0.000	0.000	0.000
291	A	296	GLU	-1	-0.856	-0.857	28.307	-9.615	-9.615	0.000	0.000	0.000	0.000
292	A	297	ARG	1	0.945	0.978	28.310	11.549	11.549	0.000	0.000	0.000	0.000
293	A	298	MET	0	-0.059	-0.019	24.094	0.028	0.028	0.000	0.000	0.000	0.000
294	A	299	SER	0	0.055	0.019	28.821	-0.111	-0.111	0.000	0.000	0.000	0.000
295	A	300	LEU	0	0.035	0.015	25.347	-0.341	-0.341	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.114	0.052	25.776	-0.673	-0.673	0.000	0.000	0.000	0.000
297	A	302	MET	0	-0.016	0.008	26.057	-0.171	-0.171	0.000	0.000	0.000	0.000
298	A	303	MET	0	-0.055	-0.032	22.924	-0.500	-0.500	0.000	0.000	0.000	0.000
299	A	304	LEU	0	0.039	0.028	20.825	-0.840	-0.840	0.000	0.000	0.000	0.000
300	A	305	ASP	-1	-0.903	-0.962	21.392	-12.462	-12.462	0.000	0.000	0.000	0.000
301	A	306	GLU	-1	-0.921	-0.978	20.603	-15.479	-15.479	0.000	0.000	0.000	0.000
302	A	307	ILE	0	0.011	0.000	15.923	-0.891	-0.891	0.000	0.000	0.000	0.000
303	A	308	THR	0	0.014	0.021	16.665	-0.753	-0.753	0.000	0.000	0.000	0.000
304	A	309	THR	0	-0.054	-0.013	18.126	-0.096	-0.096	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.038	-0.023	13.853	0.239	0.239	0.000	0.000	0.000	0.000
306	A	311	ILE	0	-0.003	-0.011	13.147	-1.688	-1.688	0.000	0.000	0.000	0.000
307	A	312	ASN	0	-0.037	0.002	13.966	-0.639	-0.639	0.000	0.000	0.000	0.000
308	A	313	LYS	1	0.867	0.931	13.531	17.414	17.414	0.000	0.000	0.000	0.000
309	A	314	ARG	1	0.827	0.913	7.318	32.071	32.071	0.000	0.000	0.000	0.000
310	A	315	SER	0	0.022	0.037	9.909	-0.816	-0.816	0.000	0.000	0.000	0.000

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