FMO DATABASE

FMODB ID: N151Q

Calculation Name: 3KJX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KJX

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LM80

Base Structure: X-ray

Registration Date: 2023-06-20

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	333
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4629754.899769
FMO2-HF: Nuclear repulsion	4501037.892727
FMO2-HF: Total energy	-128717.007042
FMO2-MP2: Total energy	-129089.315886

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.853	0.825	-0.01	-0.881	-0.787	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.016

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	THR	0	0.026	0.017	3.697	-0.600	1.078	-0.010	-0.881	-0.787	-0.001
4	A	11	LEU	0	0.092	0.019	6.486	0.196	0.196	0.000	0.000	0.000	0.000
5	A	12	ARG	1	0.860	0.951	8.624	0.492	0.492	0.000	0.000	0.000	0.000
6	A	13	ASP	-1	-0.846	-0.933	6.855	-1.078	-1.078	0.000	0.000	0.000	0.000
7	A	14	VAL	0	-0.007	-0.004	9.319	0.102	0.102	0.000	0.000	0.000	0.000
8	A	15	SER	0	-0.094	-0.049	12.162	0.090	0.090	0.000	0.000	0.000	0.000
9	A	16	GLU	-1	-0.884	-0.923	11.019	-0.431	-0.431	0.000	0.000	0.000	0.000
10	A	17	ALA	0	0.017	0.027	13.293	0.043	0.043	0.000	0.000	0.000	0.000
11	A	18	SER	0	-0.072	-0.052	15.126	0.055	0.055	0.000	0.000	0.000	0.000
12	A	19	GLY	0	0.062	0.011	16.554	0.035	0.035	0.000	0.000	0.000	0.000
13	A	20	VAL	0	-0.148	-0.051	17.733	0.033	0.033	0.000	0.000	0.000	0.000
14	A	21	SER	0	-0.021	-0.017	17.408	-0.035	-0.035	0.000	0.000	0.000	0.000
15	A	22	GLU	-1	-0.825	-0.919	14.682	-0.319	-0.319	0.000	0.000	0.000	0.000
16	A	23	MET	0	-0.093	-0.025	16.670	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	24	THR	0	0.012	-0.025	19.545	0.007	0.007	0.000	0.000	0.000	0.000
18	A	25	VAL	0	0.102	0.041	14.308	0.017	0.017	0.000	0.000	0.000	0.000
19	A	26	SER	0	0.046	0.039	17.331	0.015	0.015	0.000	0.000	0.000	0.000
20	A	27	ARG	1	0.893	0.958	18.256	0.137	0.137	0.000	0.000	0.000	0.000
21	A	28	VAL	0	0.019	0.017	20.216	0.020	0.020	0.000	0.000	0.000	0.000
22	A	29	LEU	0	0.016	0.010	14.134	0.017	0.017	0.000	0.000	0.000	0.000
23	A	30	ARG	1	0.893	0.966	16.037	0.203	0.203	0.000	0.000	0.000	0.000
24	A	31	ASN	0	-0.025	-0.023	21.005	0.004	0.004	0.000	0.000	0.000	0.000
25	A	32	ARG	1	0.934	0.986	22.979	0.112	0.112	0.000	0.000	0.000	0.000
26	A	33	GLY	0	-0.033	-0.059	25.437	0.007	0.007	0.000	0.000	0.000	0.000
27	A	34	ASP	-1	-0.873	-0.924	27.660	-0.079	-0.079	0.000	0.000	0.000	0.000
28	A	35	VAL	0	-0.097	-0.056	24.381	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	36	SER	0	0.133	0.061	27.719	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	37	ASP	-1	-0.823	-0.921	27.371	-0.086	-0.086	0.000	0.000	0.000	0.000
31	A	38	ALA	0	-0.009	-0.005	26.921	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	39	THR	0	-0.056	-0.071	23.275	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	40	ARG	1	0.953	0.989	22.435	0.092	0.092	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.014	0.007	21.362	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	42	ARG	1	0.927	1.001	20.961	0.143	0.143	0.000	0.000	0.000	0.000
36	A	43	VAL	0	0.023	0.003	17.091	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	44	LEU	0	-0.015	-0.004	16.205	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	45	ALA	0	0.013	0.001	16.295	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	46	ALA	0	0.047	0.035	15.489	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	47	ALA	0	-0.006	-0.012	11.965	-0.048	-0.048	0.000	0.000	0.000	0.000
41	A	48	LYS	1	0.921	0.963	11.624	0.072	0.072	0.000	0.000	0.000	0.000
42	A	49	GLU	-1	-0.965	-0.974	13.593	-0.187	-0.187	0.000	0.000	0.000	0.000
43	A	50	LEU	0	-0.025	-0.007	8.510	0.005	0.005	0.000	0.000	0.000	0.000
44	A	51	GLY	0	0.003	0.010	8.089	-0.075	-0.075	0.000	0.000	0.000	0.000
45	A	52	TYR	0	-0.064	-0.027	7.655	0.105	0.105	0.000	0.000	0.000	0.000
46	A	53	VAL	0	0.016	0.002	9.068	0.121	0.121	0.000	0.000	0.000	0.000
47	A	54	PRO	0	-0.026	-0.020	10.999	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	55	ASN	0	0.016	0.023	11.623	0.075	0.075	0.000	0.000	0.000	0.000
49	A	56	LYS	1	0.960	0.957	13.351	0.035	0.035	0.000	0.000	0.000	0.000
50	A	57	ILE	0	0.029	0.017	14.589	0.009	0.009	0.000	0.000	0.000	0.000
51	A	58	ALA	0	-0.058	-0.034	15.089	0.006	0.006	0.000	0.000	0.000	0.000
52	A	59	GLY	0	0.007	0.009	16.958	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	60	ALA	0	-0.039	-0.013	20.740	0.010	0.010	0.000	0.000	0.000	0.000
54	A	61	LEU	0	0.000	-0.002	23.770	0.006	0.006	0.000	0.000	0.000	0.000
55	A	62	ALA	0	0.072	0.042	26.052	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	63	SER	0	-0.061	-0.017	28.328	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	64	ASN	0	-0.021	-0.033	23.115	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	65	ARG	1	0.915	0.984	24.182	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	66	VAL	0	0.013	0.027	19.182	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	67	ASN	0	0.026	0.026	20.902	0.000	0.000	0.000	0.000	0.000	0.000
61	A	68	LEU	0	-0.012	0.013	20.330	0.004	0.004	0.000	0.000	0.000	0.000
62	A	69	VAL	0	0.058	0.018	23.401	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	70	ALA	0	0.006	-0.017	26.363	0.008	0.008	0.000	0.000	0.000	0.000
64	A	71	VAL	0	0.018	0.029	27.251	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	72	ILE	0	0.015	0.016	28.669	0.009	0.009	0.000	0.000	0.000	0.000
66	A	73	ILE	0	0.024	0.000	30.633	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	74	PRO	0	-0.021	0.001	32.171	0.005	0.005	0.000	0.000	0.000	0.000
68	A	75	SER	0	0.009	-0.011	33.476	0.003	0.003	0.000	0.000	0.000	0.000
69	A	76	LEU	0	0.071	0.029	28.715	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	77	SER	0	-0.030	-0.009	32.981	0.001	0.001	0.000	0.000	0.000	0.000
71	A	78	ASN	0	-0.010	0.016	35.182	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	79	MET	0	0.042	0.003	36.988	0.002	0.002	0.000	0.000	0.000	0.000
73	A	80	VAL	0	-0.024	-0.011	38.542	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	81	PHE	0	0.076	-0.008	34.198	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	82	PRO	0	0.007	0.028	33.128	0.000	0.000	0.000	0.000	0.000	0.000
76	A	83	GLU	-1	-0.849	-0.933	33.930	0.038	0.038	0.000	0.000	0.000	0.000
77	A	84	VAL	0	-0.052	-0.008	35.102	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	85	LEU	0	0.003	-0.009	28.186	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	86	THR	0	-0.002	0.006	31.900	0.000	0.000	0.000	0.000	0.000	0.000
80	A	87	GLY	0	-0.006	-0.011	33.404	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	88	ILE	0	-0.033	-0.028	30.630	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	89	ASN	0	0.002	-0.010	27.829	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	90	GLN	0	0.006	0.004	30.814	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	91	VAL	0	-0.026	-0.003	33.472	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	92	LEU	0	0.008	-0.009	28.943	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.958	-0.968	28.235	0.031	0.031	0.000	0.000	0.000	0.000
87	A	94	ASP	-1	-0.971	-0.936	29.091	0.000	0.000	0.000	0.000	0.000	0.000
88	A	95	THR	0	-0.095	-0.079	25.260	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.904	-0.940	27.032	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.061	-0.043	25.535	0.000	0.000	0.000	0.000	0.000	0.000
91	A	98	GLN	0	-0.042	-0.025	20.987	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	99	PRO	0	0.012	0.011	24.216	0.006	0.006	0.000	0.000	0.000	0.000
93	A	100	VAL	0	-0.012	-0.003	21.115	0.010	0.010	0.000	0.000	0.000	0.000
94	A	101	VAL	0	0.006	-0.008	24.417	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	102	GLY	0	0.008	0.013	24.974	0.013	0.013	0.000	0.000	0.000	0.000
96	A	103	VAL	0	-0.032	-0.023	26.791	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	104	THR	0	0.031	0.001	29.198	0.005	0.005	0.000	0.000	0.000	0.000
98	A	105	ASP	-1	-0.861	-0.933	31.825	0.088	0.088	0.000	0.000	0.000	0.000
99	A	106	TYR	0	-0.083	-0.067	34.285	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	107	LEU	0	0.002	0.016	34.054	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	108	PRO	0	0.022	0.004	35.208	0.002	0.002	0.000	0.000	0.000	0.000
102	A	109	GLU	-1	-0.848	-0.927	34.581	0.065	0.065	0.000	0.000	0.000	0.000
103	A	110	LYS	1	0.901	0.961	28.268	-0.099	-0.099	0.000	0.000	0.000	0.000
104	A	111	GLU	-1	-0.885	-0.957	30.560	0.054	0.054	0.000	0.000	0.000	0.000
105	A	112	GLU	-1	-0.866	-0.911	31.524	0.052	0.052	0.000	0.000	0.000	0.000
106	A	113	LYS	1	0.926	0.967	23.664	-0.121	-0.121	0.000	0.000	0.000	0.000
107	A	114	VAL	0	-0.026	-0.023	26.304	0.006	0.006	0.000	0.000	0.000	0.000
108	A	115	LEU	0	0.047	0.019	26.571	0.003	0.003	0.000	0.000	0.000	0.000
109	A	116	TYR	0	0.011	0.009	25.993	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	117	GLU	-1	-0.931	-0.972	22.425	0.110	0.110	0.000	0.000	0.000	0.000
111	A	118	MET	0	-0.014	0.037	23.143	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	119	LEU	0	0.015	0.003	24.241	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	120	SER	0	-0.108	-0.078	22.737	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	121	TRP	0	0.000	-0.001	19.566	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	122	ARG	1	0.871	0.932	21.546	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	123	PRO	0	0.024	0.024	24.141	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	124	SER	0	0.028	-0.018	25.226	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	125	GLY	0	0.049	0.016	27.784	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	126	VAL	0	-0.033	-0.005	28.843	0.006	0.006	0.000	0.000	0.000	0.000
120	A	127	ILE	0	0.038	0.028	31.137	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	128	ILE	0	-0.012	-0.014	32.281	0.005	0.005	0.000	0.000	0.000	0.000
122	A	129	ALA	0	-0.020	-0.001	34.431	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	130	GLY	0	-0.068	-0.035	37.006	0.001	0.001	0.000	0.000	0.000	0.000
124	A	131	LEU	0	0.029	0.032	39.923	0.000	0.000	0.000	0.000	0.000	0.000
125	A	132	GLU	-1	-0.934	-0.970	41.942	0.031	0.031	0.000	0.000	0.000	0.000
126	A	133	HIS	1	0.810	0.874	37.512	-0.038	-0.038	0.000	0.000	0.000	0.000
127	A	134	SER	0	-0.027	-0.027	36.786	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	135	GLU	-1	-0.924	-0.967	39.348	0.028	0.028	0.000	0.000	0.000	0.000
129	A	136	ALA	0	0.042	0.014	35.863	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	137	ALA	0	0.010	0.004	34.759	0.000	0.000	0.000	0.000	0.000	0.000
131	A	138	ARG	1	0.916	0.960	35.788	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	139	ALA	0	0.035	0.020	37.398	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	140	MET	0	-0.068	-0.029	31.829	0.000	0.000	0.000	0.000	0.000	0.000
134	A	141	LEU	0	-0.038	-0.026	33.429	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	142	ASP	-1	-0.886	-0.940	35.502	0.020	0.020	0.000	0.000	0.000	0.000
136	A	143	ALA	0	-0.067	-0.023	35.171	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	144	ALA	0	-0.040	0.003	31.953	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	145	GLY	0	-0.028	-0.014	32.680	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	146	ILE	0	-0.085	-0.054	29.334	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	147	PRO	0	0.017	0.017	32.648	0.001	0.001	0.000	0.000	0.000	0.000
141	A	148	VAL	0	0.010	0.010	33.545	0.004	0.004	0.000	0.000	0.000	0.000
142	A	149	VAL	0	0.001	-0.004	35.247	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	150	GLU	-1	-0.793	-0.869	36.402	0.033	0.033	0.000	0.000	0.000	0.000
144	A	151	ILE	0	0.031	-0.002	35.657	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	152	MET	0	-0.036	-0.031	39.120	0.002	0.002	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.862	-0.936	41.823	0.028	0.028	0.000	0.000	0.000	0.000
147	A	154	SER	0	0.085	0.048	44.421	0.000	0.000	0.000	0.000	0.000	0.000
148	A	155	ASP	-1	-0.900	-0.932	47.056	0.021	0.021	0.000	0.000	0.000	0.000
149	A	156	GLY	0	0.005	-0.024	47.582	0.001	0.001	0.000	0.000	0.000	0.000
150	A	157	LYS	1	0.919	0.961	47.011	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	158	PRO	0	-0.006	0.000	43.062	0.001	0.001	0.000	0.000	0.000	0.000
152	A	159	VAL	0	-0.030	-0.013	38.554	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	160	ASP	-1	-0.808	-0.883	38.651	0.014	0.014	0.000	0.000	0.000	0.000
154	A	161	ALA	0	-0.017	0.000	39.010	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	162	MET	0	-0.082	-0.035	40.547	0.002	0.002	0.000	0.000	0.000	0.000
156	A	163	VAL	0	0.046	0.032	40.829	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	164	GLY	0	0.007	-0.007	41.907	0.003	0.003	0.000	0.000	0.000	0.000
158	A	165	ILE	0	0.002	0.033	44.417	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	166	SER	0	0.023	0.005	47.639	0.001	0.001	0.000	0.000	0.000	0.000
160	A	167	HIS	0	0.021	-0.036	44.940	0.000	0.000	0.000	0.000	0.000	0.000
161	A	168	ARG	1	0.980	0.996	50.128	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	169	ARG	1	0.982	0.988	53.411	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	170	ALA	0	-0.004	-0.005	51.289	0.000	0.000	0.000	0.000	0.000	0.000
164	A	171	GLY	0	0.015	0.015	53.378	0.000	0.000	0.000	0.000	0.000	0.000
165	A	172	ARG	1	0.874	0.944	55.139	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	173	GLU	-1	-0.921	-0.970	56.708	0.016	0.016	0.000	0.000	0.000	0.000
167	A	174	MET	0	-0.033	-0.002	54.387	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	175	ALA	0	0.051	0.022	58.028	0.000	0.000	0.000	0.000	0.000	0.000
169	A	176	GLN	0	-0.032	-0.017	60.592	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	177	ALA	0	-0.045	-0.015	60.709	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	178	ILE	0	-0.001	0.013	58.850	0.000	0.000	0.000	0.000	0.000	0.000
172	A	179	LEU	0	0.031	0.019	63.183	0.000	0.000	0.000	0.000	0.000	0.000
173	A	180	LYS	1	0.881	0.946	65.887	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	181	ALA	0	-0.101	-0.061	65.048	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	182	GLY	0	-0.010	-0.002	67.023	0.000	0.000	0.000	0.000	0.000	0.000
176	A	183	TYR	0	-0.121	-0.059	63.972	0.000	0.000	0.000	0.000	0.000	0.000
177	A	184	ARG	1	0.861	0.910	67.032	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	185	ARG	1	0.910	0.961	66.443	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	186	ILE	0	-0.013	-0.019	60.132	0.000	0.000	0.000	0.000	0.000	0.000
180	A	187	GLY	0	0.095	0.062	60.068	0.000	0.000	0.000	0.000	0.000	0.000
181	A	188	PHE	0	-0.059	-0.051	51.349	0.000	0.000	0.000	0.000	0.000	0.000
182	A	189	MET	0	0.040	0.039	52.202	0.001	0.001	0.000	0.000	0.000	0.000
183	A	190	GLY	0	0.041	0.004	49.404	0.000	0.000	0.000	0.000	0.000	0.000
184	A	191	THR	0	-0.046	-0.023	44.590	0.002	0.002	0.000	0.000	0.000	0.000
185	A	192	LYS	1	0.839	0.951	39.032	-0.055	-0.055	0.000	0.000	0.000	0.000
186	A	193	MET	0	-0.005	0.022	43.552	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	194	PRO	0	0.020	-0.008	45.951	0.000	0.000	0.000	0.000	0.000	0.000
188	A	195	LEU	0	0.021	-0.002	39.503	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	196	ASP	-1	-0.866	-0.931	42.324	0.041	0.041	0.000	0.000	0.000	0.000
190	A	197	TYR	0	0.035	0.001	42.863	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	198	ARG	1	0.962	0.998	39.550	-0.042	-0.042	0.000	0.000	0.000	0.000
192	A	199	ALA	0	0.003	0.000	45.685	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	200	ARG	1	0.908	0.947	46.588	-0.035	-0.035	0.000	0.000	0.000	0.000
194	A	201	LYS	1	0.850	0.926	46.525	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	202	ARG	1	0.826	0.912	46.014	-0.034	-0.034	0.000	0.000	0.000	0.000
196	A	203	PHE	0	-0.010	-0.003	51.798	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	204	GLU	-1	-0.910	-0.951	52.468	0.025	0.025	0.000	0.000	0.000	0.000
198	A	205	GLY	0	0.008	0.009	54.790	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	206	PHE	0	-0.043	-0.027	56.111	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	207	THR	0	-0.015	-0.030	57.410	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	208	GLU	-1	-0.920	-0.958	58.251	0.019	0.019	0.000	0.000	0.000	0.000
202	A	209	VAL	0	-0.057	-0.034	61.075	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	210	LEU	0	0.032	0.021	61.410	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	211	GLY	0	0.078	0.059	63.916	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	212	LYS	1	0.879	0.961	65.374	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	213	ASN	0	-0.090	-0.061	66.970	0.000	0.000	0.000	0.000	0.000	0.000
207	A	214	GLY	0	0.007	-0.002	69.143	0.000	0.000	0.000	0.000	0.000	0.000
208	A	215	VAL	0	-0.062	-0.029	65.803	0.000	0.000	0.000	0.000	0.000	0.000
209	A	216	GLU	-1	-0.925	-0.965	65.205	0.018	0.018	0.000	0.000	0.000	0.000
210	A	217	ILE	0	-0.101	-0.052	58.899	0.000	0.000	0.000	0.000	0.000	0.000
211	A	218	GLU	-1	-0.798	-0.892	62.928	0.020	0.020	0.000	0.000	0.000	0.000
212	A	219	ASP	-1	-0.725	-0.845	60.133	0.026	0.026	0.000	0.000	0.000	0.000
213	A	220	ARG	1	0.880	0.926	56.234	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	221	GLU	-1	-0.830	-0.892	52.508	0.033	0.033	0.000	0.000	0.000	0.000
215	A	222	PHE	0	-0.025	-0.026	50.265	0.000	0.000	0.000	0.000	0.000	0.000
216	A	223	TYR	0	0.043	0.030	43.592	0.001	0.001	0.000	0.000	0.000	0.000
217	A	224	SER	0	0.030	0.005	44.644	0.001	0.001	0.000	0.000	0.000	0.000
218	A	225	GLY	0	0.073	0.033	41.645	0.002	0.002	0.000	0.000	0.000	0.000
219	A	226	GLY	0	-0.045	-0.056	39.982	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	227	SER	0	-0.008	0.002	40.953	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	228	ALA	0	0.069	0.007	41.351	0.003	0.003	0.000	0.000	0.000	0.000
222	A	229	LEU	0	0.077	0.037	43.334	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	230	ALA	0	-0.017	-0.004	45.242	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	231	LYS	1	0.874	0.920	45.560	-0.045	-0.045	0.000	0.000	0.000	0.000
225	A	232	GLY	0	0.056	0.028	47.555	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	233	ARG	1	0.852	0.952	49.877	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	234	GLU	-1	-0.874	-0.929	49.691	0.040	0.040	0.000	0.000	0.000	0.000
228	A	235	MET	0	-0.033	-0.011	49.866	0.000	0.000	0.000	0.000	0.000	0.000
229	A	236	THR	0	0.048	0.006	53.129	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	237	GLN	0	-0.005	-0.002	55.445	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	238	ALA	0	0.014	0.020	55.765	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	239	MET	0	-0.054	-0.011	56.587	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	240	LEU	0	-0.008	-0.015	58.935	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	241	GLU	-1	-0.973	-0.963	60.970	0.025	0.025	0.000	0.000	0.000	0.000
235	A	242	ARG	1	0.737	0.857	56.752	-0.029	-0.029	0.000	0.000	0.000	0.000
236	A	243	SER	0	-0.039	-0.032	62.741	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	244	PRO	0	-0.005	-0.002	64.296	0.000	0.000	0.000	0.000	0.000	0.000
238	A	245	ASP	-1	-0.966	-0.981	66.240	0.018	0.018	0.000	0.000	0.000	0.000
239	A	246	LEU	0	-0.054	-0.014	61.321	0.000	0.000	0.000	0.000	0.000	0.000
240	A	247	ASP	-1	-0.751	-0.871	65.191	0.018	0.018	0.000	0.000	0.000	0.000
241	A	248	PHE	0	-0.073	-0.050	58.323	0.000	0.000	0.000	0.000	0.000	0.000
242	A	249	LEU	0	0.037	0.036	57.082	0.001	0.001	0.000	0.000	0.000	0.000
243	A	250	TYR	0	-0.020	-0.012	53.111	0.000	0.000	0.000	0.000	0.000	0.000
244	A	251	TYR	0	0.040	-0.007	50.705	0.001	0.001	0.000	0.000	0.000	0.000
245	A	252	SER	0	-0.003	-0.002	47.470	0.000	0.000	0.000	0.000	0.000	0.000
246	A	253	ASN	0	-0.054	-0.021	45.106	0.001	0.001	0.000	0.000	0.000	0.000
247	A	254	ASP	-1	-0.650	-0.832	46.193	0.032	0.032	0.000	0.000	0.000	0.000
248	A	255	MET	0	-0.044	0.019	42.015	0.000	0.000	0.000	0.000	0.000	0.000
249	A	256	ILE	0	-0.034	-0.027	45.693	0.000	0.000	0.000	0.000	0.000	0.000
250	A	257	ALA	0	0.071	0.028	48.164	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	258	ALA	0	-0.002	0.000	47.837	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	259	GLY	0	-0.019	-0.014	49.184	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	260	GLY	0	0.030	0.018	50.116	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	261	LEU	0	-0.008	-0.003	52.886	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	262	LEU	0	-0.034	-0.027	49.607	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	263	TYR	0	0.024	0.022	53.848	0.000	0.000	0.000	0.000	0.000	0.000
257	A	264	LEU	0	0.030	-0.001	55.712	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	265	LEU	0	-0.028	-0.021	55.871	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	266	GLU	-1	-0.891	-0.925	54.745	0.030	0.030	0.000	0.000	0.000	0.000
260	A	267	GLN	0	-0.071	-0.030	58.547	0.000	0.000	0.000	0.000	0.000	0.000
261	A	268	GLY	0	-0.029	-0.010	61.451	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	269	ILE	0	-0.033	-0.011	61.841	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	270	ASP	-1	-0.901	-0.939	62.990	0.018	0.018	0.000	0.000	0.000	0.000
264	A	271	ILE	0	-0.029	0.025	59.447	0.000	0.000	0.000	0.000	0.000	0.000
265	A	272	PRO	0	-0.034	-0.041	62.664	0.000	0.000	0.000	0.000	0.000	0.000
266	A	273	GLY	0	0.021	0.009	63.928	0.000	0.000	0.000	0.000	0.000	0.000
267	A	274	GLN	0	-0.042	-0.024	65.976	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	275	ILE	0	0.016	-0.008	61.154	0.000	0.000	0.000	0.000	0.000	0.000
269	A	276	GLY	0	0.000	-0.001	61.614	0.000	0.000	0.000	0.000	0.000	0.000
270	A	277	LEU	0	-0.014	-0.016	55.571	0.001	0.001	0.000	0.000	0.000	0.000
271	A	278	ALA	0	0.017	-0.003	55.236	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	279	GLY	0	0.004	0.010	51.056	0.001	0.001	0.000	0.000	0.000	0.000
273	A	280	PHE	0	-0.025	-0.041	45.815	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	281	ASN	0	-0.031	-0.031	44.307	0.002	0.002	0.000	0.000	0.000	0.000
275	A	282	ASN	0	-0.033	-0.003	45.728	0.000	0.000	0.000	0.000	0.000	0.000
276	A	283	VAL	0	-0.041	-0.034	42.495	0.000	0.000	0.000	0.000	0.000	0.000
277	A	284	GLU	-1	-0.877	-0.952	41.806	0.035	0.035	0.000	0.000	0.000	0.000
278	A	285	LEU	0	0.047	0.028	42.896	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	286	LEU	0	-0.030	-0.031	44.542	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	287	GLN	0	-0.054	-0.036	46.980	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	288	GLY	0	-0.005	0.021	47.343	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	289	LEU	0	-0.052	-0.018	48.321	0.001	0.001	0.000	0.000	0.000	0.000
283	A	290	PRO	0	-0.015	-0.009	50.939	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	291	ARG	1	0.829	0.916	54.226	-0.022	-0.022	0.000	0.000	0.000	0.000
285	A	292	LYS	1	0.951	0.978	53.802	-0.018	-0.018	0.000	0.000	0.000	0.000
286	A	293	LEU	0	0.068	0.025	51.309	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	294	ALA	0	-0.043	0.012	53.583	0.000	0.000	0.000	0.000	0.000	0.000
288	A	295	THR	0	0.033	0.006	49.760	0.001	0.001	0.000	0.000	0.000	0.000
289	A	296	MET	0	-0.037	-0.018	50.784	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	297	ASP	-1	-0.802	-0.879	46.386	0.028	0.028	0.000	0.000	0.000	0.000
291	A	298	ALA	0	-0.019	-0.017	44.189	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	299	CYS	0	-0.021	-0.022	44.639	0.000	0.000	0.000	0.000	0.000	0.000
293	A	300	ARG	1	0.921	0.973	39.600	-0.038	-0.038	0.000	0.000	0.000	0.000
294	A	301	LEU	0	0.066	0.044	37.902	0.001	0.001	0.000	0.000	0.000	0.000
295	A	302	GLU	-1	-0.882	-0.961	39.349	0.024	0.024	0.000	0.000	0.000	0.000
296	A	303	ILE	0	-0.024	-0.008	39.067	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	304	GLY	0	-0.004	0.004	36.611	0.000	0.000	0.000	0.000	0.000	0.000
298	A	305	ARG	1	0.919	0.955	36.236	-0.020	-0.020	0.000	0.000	0.000	0.000
299	A	306	LYS	1	0.995	0.984	37.746	-0.019	-0.019	0.000	0.000	0.000	0.000
300	A	307	ALA	0	-0.029	-0.009	36.352	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	308	ALA	0	0.025	0.004	33.487	0.000	0.000	0.000	0.000	0.000	0.000
302	A	309	GLU	-1	-0.944	-0.970	34.772	0.011	0.011	0.000	0.000	0.000	0.000
303	A	310	ILE	0	-0.030	-0.009	37.552	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	311	ILE	0	-0.048	-0.028	31.565	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	312	ALA	0	0.038	0.025	33.527	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	313	LYS	1	1.002	1.003	34.562	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	314	ARG	1	0.819	0.880	36.010	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	315	LEU	0	-0.061	-0.037	29.905	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	316	GLU	-1	-0.983	-0.963	33.730	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	317	ASP	-1	-0.885	-0.952	35.619	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	318	PRO	0	-0.021	-0.015	36.123	0.002	0.002	0.000	0.000	0.000	0.000
312	A	319	GLU	-1	-1.007	-0.995	38.520	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	320	ALA	0	-0.065	-0.031	40.307	0.001	0.001	0.000	0.000	0.000	0.000
314	A	321	GLU	-1	-0.961	-0.960	42.195	0.001	0.001	0.000	0.000	0.000	0.000
315	A	322	ILE	0	-0.054	-0.034	42.403	0.000	0.000	0.000	0.000	0.000	0.000
316	A	323	GLU	-1	-0.974	-0.996	45.216	0.013	0.013	0.000	0.000	0.000	0.000
317	A	324	THR	0	0.029	0.006	42.011	0.001	0.001	0.000	0.000	0.000	0.000
318	A	325	ARG	1	0.914	0.954	43.204	-0.014	-0.014	0.000	0.000	0.000	0.000
319	A	326	ILE	0	0.054	0.043	43.802	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	327	THR	0	-0.016	-0.020	46.045	0.002	0.002	0.000	0.000	0.000	0.000
321	A	328	LEU	0	-0.022	-0.015	44.981	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	329	GLU	-1	-0.956	-0.997	49.022	0.016	0.016	0.000	0.000	0.000	0.000
323	A	330	PRO	0	-0.023	0.009	49.411	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	331	LYS	1	0.946	0.959	51.620	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	332	ILE	0	-0.002	-0.006	53.433	0.001	0.001	0.000	0.000	0.000	0.000
326	A	333	SER	0	-0.028	-0.003	52.528	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	334	TYR	0	0.029	-0.032	54.964	0.000	0.000	0.000	0.000	0.000	0.000
328	A	335	GLY	0	-0.006	0.018	56.616	0.000	0.000	0.000	0.000	0.000	0.000
329	A	336	ASP	-1	-0.877	-0.952	57.347	0.020	0.020	0.000	0.000	0.000	0.000
330	A	337	THR	0	0.064	0.035	56.977	0.000	0.000	0.000	0.000	0.000	0.000
331	A	338	LEU	0	0.008	0.020	58.981	0.000	0.000	0.000	0.000	0.000	0.000
332	A	339	LYS	1	0.897	0.957	61.497	-0.016	-0.016	0.000	0.000	0.000	0.000
333	A	340	ARG	1	0.978	1.014	64.313	-0.017	-0.017	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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