FMO DATABASE

FMODB ID: LJ369

Calculation Name: 4KZG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KZG

Chain ID: A

ChEMBL ID:

UniProt ID: Q6IQL2

Base Structure: X-ray

Registration Date: 2023-06-19

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	325
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4944641.50441
FMO2-HF: Nuclear repulsion	4811549.639853
FMO2-HF: Total energy	-133091.864557
FMO2-MP2: Total energy	-133479.062412

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:9:ALA)

Summations of interaction energy for fragment #1(A:9:ALA)

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.
-1.81	-6.007	11.488	-2.397	-4.895	-0.034

Interaction energy analysis for fragmet #1(A:9:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.017

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	11	ALA	0	0.065	0.030	2.076	0.456	-4.360	9.212	-1.350	-3.047	-0.030
4	A	12	PRO	0	0.045	0.016	4.316	-0.986	-0.848	-0.001	-0.022	-0.115	0.000
5	A	13	ALA	0	0.027	0.015	6.919	-0.154	-0.154	0.000	0.000	0.000	0.000
6	A	14	ASP	-1	-0.906	-0.953	2.427	-1.513	-1.722	2.241	-0.841	-1.191	-0.003
7	A	15	ILE	0	-0.028	-0.008	3.480	-0.597	-0.028	0.038	-0.158	-0.449	-0.001
8	A	16	VAL	0	0.027	0.014	4.440	0.330	0.380	-0.001	-0.010	-0.039	0.000
9	A	17	LYS	1	0.872	0.918	6.249	0.735	0.735	0.000	0.000	0.000	0.000
10	A	18	ASN	0	-0.022	-0.007	4.216	0.217	0.288	-0.001	-0.016	-0.054	0.000
11	A	19	LEU	0	0.048	0.029	6.300	0.170	0.170	0.000	0.000	0.000	0.000
12	A	20	LYS	1	0.894	0.938	9.074	0.434	0.434	0.000	0.000	0.000	0.000
13	A	21	ASP	-1	-0.855	-0.905	9.389	-0.495	-0.495	0.000	0.000	0.000	0.000
14	A	22	ASN	0	-0.062	-0.050	8.862	0.153	0.153	0.000	0.000	0.000	0.000
15	A	23	MET	0	0.012	0.017	12.239	0.048	0.048	0.000	0.000	0.000	0.000
16	A	24	THR	0	-0.010	-0.021	14.462	0.031	0.031	0.000	0.000	0.000	0.000
17	A	25	ILE	0	-0.135	-0.065	13.374	0.045	0.045	0.000	0.000	0.000	0.000
18	A	26	LEU	0	-0.006	-0.004	16.076	0.028	0.028	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.770	-0.862	18.108	-0.226	-0.226	0.000	0.000	0.000	0.000
20	A	28	LYS	1	0.840	0.953	18.072	0.244	0.244	0.000	0.000	0.000	0.000
21	A	29	GLN	0	-0.073	-0.044	21.698	0.020	0.020	0.000	0.000	0.000	0.000
22	A	30	ASP	-1	-0.909	-0.959	24.597	-0.113	-0.113	0.000	0.000	0.000	0.000
23	A	31	ILE	0	-0.071	-0.045	26.224	0.008	0.008	0.000	0.000	0.000	0.000
24	A	32	SER	0	-0.009	0.007	26.245	0.006	0.006	0.000	0.000	0.000	0.000
25	A	33	ASP	-1	-0.849	-0.911	22.483	-0.144	-0.144	0.000	0.000	0.000	0.000
26	A	34	LYS	1	0.994	0.979	22.023	0.115	0.115	0.000	0.000	0.000	0.000
27	A	35	LYS	1	0.785	0.883	18.181	0.162	0.162	0.000	0.000	0.000	0.000
28	A	36	ALA	0	0.059	0.034	17.081	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	37	GLU	-1	-0.813	-0.913	17.364	-0.199	-0.199	0.000	0.000	0.000	0.000
30	A	38	LYS	1	0.785	0.875	10.938	0.375	0.375	0.000	0.000	0.000	0.000
31	A	39	ALA	0	0.041	0.028	12.791	-0.057	-0.057	0.000	0.000	0.000	0.000
32	A	40	SER	0	0.051	0.013	13.010	-0.051	-0.051	0.000	0.000	0.000	0.000
33	A	41	GLU	-1	-0.898	-0.934	12.939	-0.284	-0.284	0.000	0.000	0.000	0.000
34	A	42	GLU	-1	-0.826	-0.888	7.085	-0.787	-0.787	0.000	0.000	0.000	0.000
35	A	43	VAL	0	-0.022	0.003	9.204	-0.148	-0.148	0.000	0.000	0.000	0.000
36	A	44	SER	0	0.036	0.001	11.280	-0.055	-0.055	0.000	0.000	0.000	0.000
37	A	45	LYS	1	0.811	0.895	6.804	0.734	0.734	0.000	0.000	0.000	0.000
38	A	46	SER	0	-0.032	-0.020	7.089	-0.225	-0.225	0.000	0.000	0.000	0.000
39	A	47	LEU	0	-0.001	-0.007	8.093	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	48	LEU	0	-0.015	-0.006	11.401	0.061	0.061	0.000	0.000	0.000	0.000
41	A	49	SER	0	0.005	-0.025	7.449	0.010	0.010	0.000	0.000	0.000	0.000
42	A	50	MET	0	-0.056	-0.007	9.310	0.110	0.110	0.000	0.000	0.000	0.000
43	A	51	LYS	1	0.829	0.907	10.628	0.320	0.320	0.000	0.000	0.000	0.000
44	A	52	GLU	-1	-0.758	-0.862	10.715	-0.175	-0.175	0.000	0.000	0.000	0.000
45	A	53	ILE	0	-0.062	-0.030	7.278	0.064	0.064	0.000	0.000	0.000	0.000
46	A	54	LEU	0	-0.049	-0.013	11.760	0.052	0.052	0.000	0.000	0.000	0.000
47	A	55	TYR	0	-0.082	-0.051	15.230	0.034	0.034	0.000	0.000	0.000	0.000
48	A	56	GLY	0	0.031	0.007	14.582	0.017	0.017	0.000	0.000	0.000	0.000
49	A	57	THR	0	-0.077	-0.058	15.425	0.028	0.028	0.000	0.000	0.000	0.000
50	A	58	ASN	0	-0.057	-0.061	15.969	0.003	0.003	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.903	-0.902	12.829	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.779	0.870	6.830	0.092	0.092	0.000	0.000	0.000	0.000
53	A	61	GLU	-1	-0.853	-0.916	11.256	0.277	0.277	0.000	0.000	0.000	0.000
54	A	62	PRO	0	-0.009	0.025	13.188	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	63	GLN	0	-0.038	-0.040	13.313	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	64	THR	0	0.030	-0.008	14.927	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	65	GLU	-1	-0.856	-0.923	15.253	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.018	0.004	10.592	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	67	VAL	0	0.066	0.045	11.965	-0.089	-0.089	0.000	0.000	0.000	0.000
60	A	68	ALA	0	-0.046	-0.021	14.406	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	69	GLN	0	-0.021	-0.029	11.093	0.006	0.006	0.000	0.000	0.000	0.000
62	A	70	LEU	0	0.020	0.007	9.766	-0.061	-0.061	0.000	0.000	0.000	0.000
63	A	71	ALA	0	-0.010	-0.012	11.973	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	72	GLN	0	-0.027	-0.013	14.759	0.003	0.003	0.000	0.000	0.000	0.000
65	A	73	GLU	-1	-0.830	-0.928	10.130	-0.312	-0.312	0.000	0.000	0.000	0.000
66	A	74	LEU	0	-0.011	0.014	12.447	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	75	TYR	0	-0.042	-0.039	14.041	0.025	0.025	0.000	0.000	0.000	0.000
68	A	76	ASN	0	-0.040	-0.015	14.362	0.036	0.036	0.000	0.000	0.000	0.000
69	A	77	SER	0	-0.047	-0.042	12.341	0.008	0.008	0.000	0.000	0.000	0.000
70	A	78	GLY	0	0.012	0.014	14.461	0.003	0.003	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.003	-0.004	10.976	0.014	0.014	0.000	0.000	0.000	0.000
72	A	80	LEU	0	0.011	-0.001	15.134	0.008	0.008	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.013	-0.019	17.758	0.021	0.021	0.000	0.000	0.000	0.000
74	A	82	THR	0	-0.020	0.001	15.390	0.008	0.008	0.000	0.000	0.000	0.000
75	A	83	LEU	0	0.011	0.009	13.807	0.008	0.008	0.000	0.000	0.000	0.000
76	A	84	VAL	0	-0.031	-0.012	17.900	0.014	0.014	0.000	0.000	0.000	0.000
77	A	85	ALA	0	-0.033	-0.014	21.270	0.014	0.014	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.845	-0.934	18.869	-0.221	-0.221	0.000	0.000	0.000	0.000
79	A	87	LEU	0	0.017	0.005	20.260	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	88	GLN	0	-0.093	-0.084	21.581	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.046	-0.011	19.559	0.007	0.007	0.000	0.000	0.000	0.000
82	A	90	ILE	0	-0.006	0.020	16.435	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	91	ASP	-1	-0.828	-0.912	18.269	-0.199	-0.199	0.000	0.000	0.000	0.000
84	A	92	PHE	0	0.047	0.004	20.816	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	93	GLU	-1	-0.823	-0.910	20.055	-0.124	-0.124	0.000	0.000	0.000	0.000
86	A	94	GLY	0	0.046	0.028	17.310	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	95	LYS	1	0.829	0.913	18.012	0.149	0.149	0.000	0.000	0.000	0.000
88	A	96	LYS	1	0.778	0.869	20.571	0.136	0.136	0.000	0.000	0.000	0.000
89	A	97	ASP	-1	-0.779	-0.862	15.842	-0.234	-0.234	0.000	0.000	0.000	0.000
90	A	98	VAL	0	-0.007	-0.005	16.096	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	99	ALA	0	0.000	-0.018	17.846	0.009	0.009	0.000	0.000	0.000	0.000
92	A	100	GLN	0	-0.011	0.006	19.018	0.008	0.008	0.000	0.000	0.000	0.000
93	A	101	ILE	0	0.026	0.011	13.479	0.011	0.011	0.000	0.000	0.000	0.000
94	A	102	PHE	0	-0.006	-0.003	17.451	0.013	0.013	0.000	0.000	0.000	0.000
95	A	103	ASN	0	0.015	-0.025	19.519	0.010	0.010	0.000	0.000	0.000	0.000
96	A	104	ASP	-1	-0.926	-0.939	18.751	-0.112	-0.112	0.000	0.000	0.000	0.000
97	A	105	ILE	0	0.048	0.010	15.595	0.017	0.017	0.000	0.000	0.000	0.000
98	A	106	LEU	0	-0.079	-0.008	19.615	0.015	0.015	0.000	0.000	0.000	0.000
99	A	107	ARG	1	0.886	0.936	23.082	0.078	0.078	0.000	0.000	0.000	0.000
100	A	108	ARG	1	0.937	1.001	18.570	0.127	0.127	0.000	0.000	0.000	0.000
101	A	109	GLN	0	-0.047	-0.038	22.802	0.000	0.000	0.000	0.000	0.000	0.000
102	A	110	ILE	0	-0.017	-0.002	21.568	0.004	0.004	0.000	0.000	0.000	0.000
103	A	111	GLY	0	0.019	0.016	25.579	0.001	0.001	0.000	0.000	0.000	0.000
104	A	112	THR	0	-0.047	-0.032	29.190	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	113	ARG	1	0.875	0.922	25.841	0.058	0.058	0.000	0.000	0.000	0.000
106	A	114	THR	0	0.041	0.014	26.464	0.002	0.002	0.000	0.000	0.000	0.000
107	A	115	PRO	0	0.026	0.006	22.545	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	116	THR	0	0.055	0.027	21.412	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	117	VAL	0	0.031	0.026	23.227	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.835	-0.903	26.332	-0.067	-0.067	0.000	0.000	0.000	0.000
111	A	119	TYR	0	-0.029	-0.016	19.052	0.000	0.000	0.000	0.000	0.000	0.000
112	A	120	LEU	0	0.058	0.013	22.824	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	121	CYS	0	-0.085	-0.027	25.742	0.005	0.005	0.000	0.000	0.000	0.000
114	A	122	THR	0	-0.094	-0.043	25.689	0.004	0.004	0.000	0.000	0.000	0.000
115	A	123	GLN	0	-0.007	-0.005	22.341	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	124	GLN	0	0.036	-0.001	25.840	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	125	ASN	0	0.012	-0.006	25.901	0.010	0.010	0.000	0.000	0.000	0.000
118	A	126	ILE	0	0.043	0.034	21.550	0.000	0.000	0.000	0.000	0.000	0.000
119	A	127	LEU	0	0.023	0.008	25.449	0.000	0.000	0.000	0.000	0.000	0.000
120	A	128	PHE	0	0.020	-0.001	28.531	0.004	0.004	0.000	0.000	0.000	0.000
121	A	129	MET	0	-0.076	-0.018	23.832	0.005	0.005	0.000	0.000	0.000	0.000
122	A	130	LEU	0	-0.014	0.004	24.623	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	131	LEU	0	-0.041	-0.016	28.277	0.003	0.003	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.893	0.924	30.948	0.082	0.082	0.000	0.000	0.000	0.000
125	A	133	GLY	0	0.077	0.026	29.229	0.001	0.001	0.000	0.000	0.000	0.000
126	A	134	TYR	0	-0.030	-0.036	30.086	0.000	0.000	0.000	0.000	0.000	0.000
127	A	135	GLU	-1	-0.815	-0.866	33.216	-0.070	-0.070	0.000	0.000	0.000	0.000
128	A	136	SER	0	0.019	0.018	29.768	0.004	0.004	0.000	0.000	0.000	0.000
129	A	137	PRO	0	-0.002	-0.012	30.614	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	138	ASP	-1	-0.826	-0.907	26.561	-0.127	-0.127	0.000	0.000	0.000	0.000
131	A	139	ILE	0	0.016	0.008	24.857	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	140	ALA	0	-0.017	0.020	27.427	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	141	LEU	0	0.027	-0.001	29.735	0.000	0.000	0.000	0.000	0.000	0.000
134	A	142	ASN	0	-0.032	-0.012	23.852	0.004	0.004	0.000	0.000	0.000	0.000
135	A	143	CYS	0	-0.005	-0.004	26.255	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	144	GLY	0	0.054	0.031	27.323	0.002	0.002	0.000	0.000	0.000	0.000
137	A	145	ILE	0	-0.036	-0.022	26.013	0.005	0.005	0.000	0.000	0.000	0.000
138	A	146	MET	0	-0.011	0.016	22.460	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	147	LEU	0	0.009	0.015	26.087	0.004	0.004	0.000	0.000	0.000	0.000
140	A	148	ARG	1	0.842	0.870	29.149	0.080	0.080	0.000	0.000	0.000	0.000
141	A	149	GLU	-1	-0.826	-0.899	26.714	-0.071	-0.071	0.000	0.000	0.000	0.000
142	A	150	CYS	0	-0.053	-0.021	26.615	0.001	0.001	0.000	0.000	0.000	0.000
143	A	151	ILE	0	0.005	0.007	28.567	0.005	0.005	0.000	0.000	0.000	0.000
144	A	152	ARG	1	0.864	0.920	29.869	0.070	0.070	0.000	0.000	0.000	0.000
145	A	153	HIS	0	-0.036	-0.022	27.868	0.009	0.009	0.000	0.000	0.000	0.000
146	A	154	GLU	-1	-0.865	-0.940	32.319	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	155	PRO	0	-0.019	-0.015	32.107	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	156	LEU	0	0.018	0.008	27.552	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	157	ALA	0	0.016	0.018	31.977	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	158	LYS	1	0.830	0.912	35.002	0.046	0.046	0.000	0.000	0.000	0.000
151	A	159	ILE	0	0.000	0.008	31.642	0.001	0.001	0.000	0.000	0.000	0.000
152	A	160	THR	0	-0.007	-0.010	33.162	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	161	LEU	0	-0.025	-0.006	35.219	0.001	0.001	0.000	0.000	0.000	0.000
154	A	162	CYS	0	-0.059	-0.024	38.587	0.003	0.003	0.000	0.000	0.000	0.000
155	A	163	SER	0	-0.024	0.004	36.537	0.000	0.000	0.000	0.000	0.000	0.000
156	A	164	GLU	-1	-0.810	-0.904	38.673	-0.050	-0.050	0.000	0.000	0.000	0.000
157	A	165	GLN	0	0.050	0.007	36.047	0.001	0.001	0.000	0.000	0.000	0.000
158	A	166	PHE	0	0.034	0.037	38.328	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	167	TYR	0	0.005	-0.028	39.454	0.002	0.002	0.000	0.000	0.000	0.000
160	A	168	ASP	-1	-0.790	-0.874	38.364	-0.063	-0.063	0.000	0.000	0.000	0.000
161	A	169	PHE	0	0.001	-0.007	35.181	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	170	PHE	0	-0.005	-0.008	40.165	0.001	0.001	0.000	0.000	0.000	0.000
163	A	171	ARG	1	0.768	0.861	38.904	0.064	0.064	0.000	0.000	0.000	0.000
164	A	172	TYR	0	-0.057	-0.055	35.710	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	173	VAL	0	-0.007	-0.005	39.884	0.000	0.000	0.000	0.000	0.000	0.000
166	A	174	GLU	-1	-0.840	-0.881	42.035	-0.040	-0.040	0.000	0.000	0.000	0.000
167	A	175	MET	0	-0.073	-0.015	37.110	0.000	0.000	0.000	0.000	0.000	0.000
168	A	176	SER	0	0.010	0.000	42.322	0.001	0.001	0.000	0.000	0.000	0.000
169	A	177	THR	0	0.032	0.009	37.799	0.002	0.002	0.000	0.000	0.000	0.000
170	A	178	PHE	0	-0.022	-0.026	39.748	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	179	ASP	-1	-0.879	-0.927	36.493	-0.055	-0.055	0.000	0.000	0.000	0.000
172	A	180	ILE	0	-0.022	-0.018	33.560	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	181	ALA	0	0.021	0.018	36.483	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	182	SER	0	-0.039	-0.028	39.085	0.002	0.002	0.000	0.000	0.000	0.000
175	A	183	ASP	-1	-0.777	-0.835	33.156	-0.077	-0.077	0.000	0.000	0.000	0.000
176	A	184	ALA	0	0.051	0.012	36.045	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	185	PHE	0	0.013	0.000	37.050	0.001	0.001	0.000	0.000	0.000	0.000
178	A	186	ALA	0	-0.014	0.006	36.224	0.002	0.002	0.000	0.000	0.000	0.000
179	A	187	THR	0	-0.013	-0.014	33.711	0.001	0.001	0.000	0.000	0.000	0.000
180	A	188	PHE	0	-0.012	0.007	36.276	0.002	0.002	0.000	0.000	0.000	0.000
181	A	189	LYS	1	0.878	0.920	39.554	0.039	0.039	0.000	0.000	0.000	0.000
182	A	190	ASP	-1	-0.819	-0.854	36.215	-0.053	-0.053	0.000	0.000	0.000	0.000
183	A	191	LEU	0	0.030	0.015	35.696	0.002	0.002	0.000	0.000	0.000	0.000
184	A	192	LEU	0	-0.026	0.010	38.886	0.002	0.002	0.000	0.000	0.000	0.000
185	A	193	THR	0	-0.100	-0.056	41.432	0.003	0.003	0.000	0.000	0.000	0.000
186	A	194	ARG	1	0.786	0.874	35.125	0.056	0.056	0.000	0.000	0.000	0.000
187	A	195	HIS	0	-0.022	-0.015	35.252	0.005	0.005	0.000	0.000	0.000	0.000
188	A	196	LYS	1	0.864	0.928	40.665	0.032	0.032	0.000	0.000	0.000	0.000
189	A	197	VAL	0	0.048	0.017	44.278	0.000	0.000	0.000	0.000	0.000	0.000
190	A	198	LEU	0	0.029	0.030	39.464	0.000	0.000	0.000	0.000	0.000	0.000
191	A	199	SER	0	-0.013	-0.040	42.940	0.000	0.000	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.000	0.000	44.187	0.000	0.000	0.000	0.000	0.000	0.000
193	A	201	GLU	-1	-0.851	-0.923	44.475	-0.039	-0.039	0.000	0.000	0.000	0.000
194	A	202	PHE	0	0.002	-0.001	43.546	0.001	0.001	0.000	0.000	0.000	0.000
195	A	203	LEU	0	0.023	0.007	46.178	0.001	0.001	0.000	0.000	0.000	0.000
196	A	204	GLU	-1	-0.901	-0.962	48.879	-0.026	-0.026	0.000	0.000	0.000	0.000
197	A	205	GLN	0	-0.080	-0.033	47.410	0.000	0.000	0.000	0.000	0.000	0.000
198	A	206	HIS	0	-0.023	-0.004	46.188	0.000	0.000	0.000	0.000	0.000	0.000
199	A	207	TYR	0	-0.002	0.006	49.707	0.000	0.000	0.000	0.000	0.000	0.000
200	A	208	ASP	-1	-0.850	-0.936	52.341	-0.029	-0.029	0.000	0.000	0.000	0.000
201	A	209	ARG	1	0.853	0.916	45.134	0.046	0.046	0.000	0.000	0.000	0.000
202	A	210	PHE	0	0.061	0.035	45.049	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	211	PHE	0	0.025	-0.010	49.284	0.000	0.000	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.055	0.001	52.254	0.001	0.001	0.000	0.000	0.000	0.000
205	A	213	GLU	-1	-0.813	-0.901	47.826	-0.040	-0.040	0.000	0.000	0.000	0.000
206	A	214	TYR	0	-0.055	-0.047	47.052	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	215	GLU	-1	-0.944	-0.976	50.370	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	216	LYS	1	0.822	0.899	50.509	0.039	0.039	0.000	0.000	0.000	0.000
209	A	217	LEU	0	0.034	0.035	46.182	0.000	0.000	0.000	0.000	0.000	0.000
210	A	218	LEU	0	-0.094	-0.048	50.048	0.001	0.001	0.000	0.000	0.000	0.000
211	A	219	HIS	0	-0.119	-0.079	53.096	0.003	0.003	0.000	0.000	0.000	0.000
212	A	220	SER	0	-0.044	-0.042	48.466	0.000	0.000	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.914	-0.956	50.593	-0.031	-0.031	0.000	0.000	0.000	0.000
214	A	222	ASN	0	-0.012	0.011	44.463	0.002	0.002	0.000	0.000	0.000	0.000
215	A	223	TYR	0	0.015	-0.019	48.775	0.001	0.001	0.000	0.000	0.000	0.000
216	A	224	VAL	0	-0.009	-0.015	44.483	0.001	0.001	0.000	0.000	0.000	0.000
217	A	225	THR	0	0.036	0.026	45.315	0.000	0.000	0.000	0.000	0.000	0.000
218	A	226	LYS	1	0.917	1.000	47.034	0.029	0.029	0.000	0.000	0.000	0.000
219	A	227	ARG	1	0.774	0.859	49.622	0.029	0.029	0.000	0.000	0.000	0.000
220	A	228	GLN	0	-0.021	-0.010	44.262	0.002	0.002	0.000	0.000	0.000	0.000
221	A	229	SER	0	0.058	0.018	47.599	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	230	LEU	0	-0.043	-0.007	48.682	0.001	0.001	0.000	0.000	0.000	0.000
223	A	231	LYS	1	0.853	0.923	47.714	0.030	0.030	0.000	0.000	0.000	0.000
224	A	232	LEU	0	-0.023	0.000	44.719	0.001	0.001	0.000	0.000	0.000	0.000
225	A	233	LEU	0	0.022	0.014	48.562	0.000	0.000	0.000	0.000	0.000	0.000
226	A	234	GLY	0	0.026	0.003	51.489	0.001	0.001	0.000	0.000	0.000	0.000
227	A	235	GLU	-1	-0.798	-0.886	47.126	-0.031	-0.031	0.000	0.000	0.000	0.000
228	A	236	LEU	0	-0.003	0.002	46.456	0.001	0.001	0.000	0.000	0.000	0.000
229	A	237	LEU	0	-0.058	-0.019	50.278	0.001	0.001	0.000	0.000	0.000	0.000
230	A	238	LEU	0	-0.007	0.007	52.507	0.001	0.001	0.000	0.000	0.000	0.000
231	A	239	ASP	-1	-0.836	-0.894	48.209	-0.027	-0.027	0.000	0.000	0.000	0.000
232	A	240	ARG	1	1.010	0.992	51.545	0.020	0.020	0.000	0.000	0.000	0.000
233	A	241	HIS	0	-0.039	-0.043	48.282	0.000	0.000	0.000	0.000	0.000	0.000
234	A	242	ASN	0	0.044	0.035	48.482	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	243	PHE	0	-0.006	-0.001	51.974	0.000	0.000	0.000	0.000	0.000	0.000
236	A	244	THR	0	-0.020	-0.028	54.650	0.001	0.001	0.000	0.000	0.000	0.000
237	A	245	ILE	0	-0.003	0.017	51.342	0.000	0.000	0.000	0.000	0.000	0.000
238	A	246	MET	0	-0.015	-0.009	54.833	0.000	0.000	0.000	0.000	0.000	0.000
239	A	247	THR	0	-0.022	-0.016	56.734	0.001	0.001	0.000	0.000	0.000	0.000
240	A	248	LYS	1	0.843	0.922	56.218	0.028	0.028	0.000	0.000	0.000	0.000
241	A	249	TYR	0	0.074	0.051	55.744	0.001	0.001	0.000	0.000	0.000	0.000
242	A	250	ILE	0	-0.058	-0.024	58.399	0.000	0.000	0.000	0.000	0.000	0.000
243	A	251	SER	0	-0.050	-0.044	61.396	0.001	0.001	0.000	0.000	0.000	0.000
244	A	252	LYS	1	0.901	0.942	60.500	0.024	0.024	0.000	0.000	0.000	0.000
245	A	253	PRO	0	0.025	0.001	63.370	0.000	0.000	0.000	0.000	0.000	0.000
246	A	254	GLU	-1	-0.801	-0.909	62.458	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	255	ASN	0	0.023	0.024	58.419	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	256	LEU	0	0.003	0.012	60.950	0.000	0.000	0.000	0.000	0.000	0.000
249	A	257	LYS	1	0.805	0.879	63.474	0.021	0.021	0.000	0.000	0.000	0.000
250	A	258	LEU	0	0.045	0.034	57.356	0.000	0.000	0.000	0.000	0.000	0.000
251	A	259	MET	0	0.045	0.034	56.243	0.000	0.000	0.000	0.000	0.000	0.000
252	A	260	MET	0	-0.049	-0.030	61.290	0.001	0.001	0.000	0.000	0.000	0.000
253	A	261	ASN	0	-0.067	-0.035	63.227	0.001	0.001	0.000	0.000	0.000	0.000
254	A	262	LEU	0	0.035	0.017	57.069	0.000	0.000	0.000	0.000	0.000	0.000
255	A	263	LEU	0	-0.018	-0.006	60.783	0.000	0.000	0.000	0.000	0.000	0.000
256	A	264	ARG	1	0.859	0.935	62.954	0.018	0.018	0.000	0.000	0.000	0.000
257	A	265	ASP	-1	-0.790	-0.885	59.016	-0.025	-0.025	0.000	0.000	0.000	0.000
258	A	266	LYS	1	0.990	0.994	58.015	0.026	0.026	0.000	0.000	0.000	0.000
259	A	267	SER	0	-0.021	-0.001	56.368	0.000	0.000	0.000	0.000	0.000	0.000
260	A	268	ARG	1	0.891	0.903	58.582	0.018	0.018	0.000	0.000	0.000	0.000
261	A	269	ASN	0	0.029	0.006	53.801	0.001	0.001	0.000	0.000	0.000	0.000
262	A	270	ILE	0	0.011	0.024	53.562	0.000	0.000	0.000	0.000	0.000	0.000
263	A	271	GLN	0	0.009	-0.002	56.452	0.000	0.000	0.000	0.000	0.000	0.000
264	A	272	PHE	0	-0.032	-0.014	54.632	0.000	0.000	0.000	0.000	0.000	0.000
265	A	273	GLU	-1	-0.747	-0.879	52.147	-0.026	-0.026	0.000	0.000	0.000	0.000
266	A	274	ALA	0	0.037	0.023	55.407	0.000	0.000	0.000	0.000	0.000	0.000
267	A	275	PHE	0	-0.032	-0.010	57.927	0.001	0.001	0.000	0.000	0.000	0.000
268	A	276	HIS	0	0.014	-0.001	55.672	0.001	0.001	0.000	0.000	0.000	0.000
269	A	277	VAL	0	0.024	0.019	55.122	0.000	0.000	0.000	0.000	0.000	0.000
270	A	278	PHE	0	-0.029	-0.036	57.755	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	LYS	1	0.810	0.897	57.568	0.020	0.020	0.000	0.000	0.000	0.000
272	A	280	VAL	0	0.001	-0.002	57.404	0.001	0.001	0.000	0.000	0.000	0.000
273	A	281	PHE	0	0.004	0.007	59.505	0.000	0.000	0.000	0.000	0.000	0.000
274	A	282	VAL	0	-0.049	-0.018	63.321	0.001	0.001	0.000	0.000	0.000	0.000
275	A	283	ALA	0	0.015	0.014	63.481	0.001	0.001	0.000	0.000	0.000	0.000
276	A	284	ASN	0	0.017	0.024	64.008	0.001	0.001	0.000	0.000	0.000	0.000
277	A	285	PRO	0	0.016	0.017	65.458	0.000	0.000	0.000	0.000	0.000	0.000
278	A	286	ASN	0	-0.021	-0.009	66.564	0.001	0.001	0.000	0.000	0.000	0.000
279	A	287	LYS	1	0.848	0.927	67.802	0.015	0.015	0.000	0.000	0.000	0.000
280	A	288	THR	0	0.045	0.022	67.160	0.000	0.000	0.000	0.000	0.000	0.000
281	A	289	PRO	0	0.083	0.026	69.831	0.000	0.000	0.000	0.000	0.000	0.000
282	A	290	PRO	0	0.004	0.000	69.532	0.000	0.000	0.000	0.000	0.000	0.000
283	A	291	ILE	0	0.001	0.015	65.173	0.000	0.000	0.000	0.000	0.000	0.000
284	A	292	LEU	0	0.018	-0.004	69.233	0.000	0.000	0.000	0.000	0.000	0.000
285	A	293	ASP	-1	-0.783	-0.891	72.357	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	294	ILE	0	-0.034	-0.010	68.752	0.000	0.000	0.000	0.000	0.000	0.000
287	A	295	LEU	0	0.014	0.007	68.191	0.000	0.000	0.000	0.000	0.000	0.000
288	A	296	LEU	0	0.038	0.016	72.181	0.000	0.000	0.000	0.000	0.000	0.000
289	A	297	LYS	1	0.817	0.898	75.423	0.015	0.015	0.000	0.000	0.000	0.000
290	A	298	ASN	0	-0.088	-0.047	72.233	0.000	0.000	0.000	0.000	0.000	0.000
291	A	299	GLN	0	0.027	0.023	73.707	0.000	0.000	0.000	0.000	0.000	0.000
292	A	300	THR	0	0.035	-0.002	75.139	0.000	0.000	0.000	0.000	0.000	0.000
293	A	301	LYS	1	0.901	0.943	73.664	0.015	0.015	0.000	0.000	0.000	0.000
294	A	302	LEU	0	-0.018	-0.006	68.645	0.000	0.000	0.000	0.000	0.000	0.000
295	A	303	ILE	0	0.008	0.011	71.499	0.000	0.000	0.000	0.000	0.000	0.000
296	A	304	GLU	-1	-0.840	-0.896	73.816	-0.012	-0.012	0.000	0.000	0.000	0.000
297	A	305	PHE	0	-0.045	-0.025	65.453	0.000	0.000	0.000	0.000	0.000	0.000
298	A	306	LEU	0	0.003	-0.011	66.417	0.000	0.000	0.000	0.000	0.000	0.000
299	A	307	SER	0	0.007	-0.004	69.132	0.000	0.000	0.000	0.000	0.000	0.000
300	A	308	LYS	1	0.839	0.919	70.680	0.013	0.013	0.000	0.000	0.000	0.000
301	A	309	PHE	0	-0.041	0.004	61.495	0.000	0.000	0.000	0.000	0.000	0.000
302	A	310	GLN	0	0.049	0.015	60.050	0.000	0.000	0.000	0.000	0.000	0.000
303	A	311	ASN	0	0.012	-0.025	64.340	0.000	0.000	0.000	0.000	0.000	0.000
304	A	312	ASP	-1	-0.801	-0.862	64.201	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	313	ARG	1	0.807	0.926	56.094	0.020	0.020	0.000	0.000	0.000	0.000
306	A	314	ALA	0	0.015	0.005	62.269	0.000	0.000	0.000	0.000	0.000	0.000
307	A	315	GLU	-1	-0.889	-0.938	58.273	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	316	ASP	-1	-0.864	-0.953	57.981	-0.018	-0.018	0.000	0.000	0.000	0.000
309	A	317	GLU	-1	-0.949	-0.975	59.593	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	318	GLN	0	-0.002	-0.003	57.324	0.000	0.000	0.000	0.000	0.000	0.000
311	A	319	PHE	0	-0.017	-0.007	59.847	0.000	0.000	0.000	0.000	0.000	0.000
312	A	320	SER	0	-0.023	-0.032	61.611	0.000	0.000	0.000	0.000	0.000	0.000
313	A	321	ASP	-1	-0.852	-0.914	64.419	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	322	GLU	-1	-0.798	-0.894	59.792	-0.018	-0.018	0.000	0.000	0.000	0.000
315	A	323	LYS	1	0.818	0.922	64.481	0.015	0.015	0.000	0.000	0.000	0.000
316	A	324	THR	0	-0.019	-0.007	66.784	0.000	0.000	0.000	0.000	0.000	0.000
317	A	325	TYR	0	0.001	-0.005	65.749	0.000	0.000	0.000	0.000	0.000	0.000
318	A	326	LEU	0	-0.022	-0.011	63.855	0.000	0.000	0.000	0.000	0.000	0.000
319	A	327	ILE	0	-0.016	-0.009	68.309	0.000	0.000	0.000	0.000	0.000	0.000
320	A	328	LYS	1	0.773	0.863	71.682	0.011	0.011	0.000	0.000	0.000	0.000
321	A	329	GLN	0	0.042	0.016	68.687	0.000	0.000	0.000	0.000	0.000	0.000
322	A	330	ILE	0	-0.043	-0.015	69.598	0.000	0.000	0.000	0.000	0.000	0.000
323	A	331	ARG	1	0.927	0.958	73.077	0.011	0.011	0.000	0.000	0.000	0.000
324	A	332	ASP	-1	-0.829	-0.864	75.030	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	333	LEU	0	-0.055	-0.012	71.758	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ALA)