FMO DATABASE

FMODB ID: QVQ6Y

Calculation Name: 4NSW-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4NSW

Chain ID: A

ChEMBL ID:
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UniProt ID: Q15027

Base Structure: X-ray

Registration Date: 2023-09-24

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	368
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4306275.693432
FMO2-HF: Nuclear repulsion	4159268.267759
FMO2-HF: Total energy	-147007.425673
FMO2-MP2: Total energy	-147435.306889

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:-3:PRO)

Summations of interaction energy for fragment #1(A:-3: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.
-0.395	1.789	-0.02	-1.16	-1.004	0.002

Interaction energy analysis for fragmet #1(A:-3:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : -0.004

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	-1	GLY	0	0.007	0.014	3.837	-0.498	1.686	-0.020	-1.160	-1.004	0.002
4	A	0	SER	0	-0.094	-0.087	6.461	0.018	0.018	0.000	0.000	0.000	0.000
5	A	1	MET	0	0.005	0.024	9.858	0.062	0.062	0.000	0.000	0.000	0.000
6	A	2	THR	0	0.013	-0.034	7.520	0.012	0.012	0.000	0.000	0.000	0.000
7	A	3	VAL	0	-0.083	-0.028	9.244	-0.082	-0.082	0.000	0.000	0.000	0.000
8	A	4	LYS	1	0.829	0.929	10.077	0.261	0.261	0.000	0.000	0.000	0.000
9	A	5	LEU	0	-0.032	-0.004	11.806	0.040	0.040	0.000	0.000	0.000	0.000
10	A	6	ASP	-1	-0.816	-0.903	12.409	-0.444	-0.444	0.000	0.000	0.000	0.000
11	A	7	PHE	0	0.023	-0.017	14.202	0.050	0.050	0.000	0.000	0.000	0.000
12	A	8	GLU	-1	-0.845	-0.940	15.865	-0.193	-0.193	0.000	0.000	0.000	0.000
13	A	9	GLU	-1	-0.834	-0.900	18.416	-0.193	-0.193	0.000	0.000	0.000	0.000
14	A	10	CYS	0	-0.059	-0.006	18.054	0.031	0.031	0.000	0.000	0.000	0.000
15	A	11	LEU	0	-0.034	-0.015	19.777	0.032	0.032	0.000	0.000	0.000	0.000
16	A	12	LYS	1	0.833	0.922	21.662	0.252	0.252	0.000	0.000	0.000	0.000
17	A	13	ASP	-1	-0.805	-0.840	23.321	-0.104	-0.104	0.000	0.000	0.000	0.000
18	A	14	SER	0	-0.019	-0.010	22.747	0.011	0.011	0.000	0.000	0.000	0.000
19	A	15	PRO	0	0.085	0.015	23.978	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	16	ARG	1	0.923	0.980	19.814	0.243	0.243	0.000	0.000	0.000	0.000
21	A	17	PHE	0	0.046	0.024	17.216	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	18	ARG	1	0.847	0.902	20.292	0.102	0.102	0.000	0.000	0.000	0.000
23	A	19	ALA	0	0.063	0.029	22.323	0.004	0.004	0.000	0.000	0.000	0.000
24	A	20	SER	0	-0.088	-0.047	16.850	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	21	ILE	0	-0.007	-0.007	17.277	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	22	GLU	-1	-0.890	-0.955	19.327	-0.092	-0.092	0.000	0.000	0.000	0.000
27	A	23	LEU	0	-0.045	-0.022	18.192	0.007	0.007	0.000	0.000	0.000	0.000
28	A	24	VAL	0	-0.024	-0.018	14.730	0.009	0.009	0.000	0.000	0.000	0.000
29	A	25	GLU	-1	-0.736	-0.826	17.310	-0.045	-0.045	0.000	0.000	0.000	0.000
30	A	26	ALA	0	0.005	0.007	20.313	0.018	0.018	0.000	0.000	0.000	0.000
31	A	27	GLU	-1	-0.804	-0.891	15.205	-0.153	-0.153	0.000	0.000	0.000	0.000
32	A	28	VAL	0	0.001	-0.006	16.265	0.024	0.024	0.000	0.000	0.000	0.000
33	A	29	SER	0	-0.007	0.020	18.735	0.017	0.017	0.000	0.000	0.000	0.000
34	A	30	GLU	-1	-0.791	-0.878	21.093	0.000	0.000	0.000	0.000	0.000	0.000
35	A	31	LEU	0	-0.075	-0.042	16.775	0.014	0.014	0.000	0.000	0.000	0.000
36	A	32	GLU	-1	-0.829	-0.925	20.102	0.035	0.035	0.000	0.000	0.000	0.000
37	A	33	THR	0	0.015	0.011	22.763	0.007	0.007	0.000	0.000	0.000	0.000
38	A	34	ARG	1	0.805	0.874	21.199	0.000	0.000	0.000	0.000	0.000	0.000
39	A	35	LEU	0	-0.020	0.006	19.593	0.010	0.010	0.000	0.000	0.000	0.000
40	A	36	GLU	-1	-0.877	-0.948	23.479	0.059	0.059	0.000	0.000	0.000	0.000
41	A	37	LYS	1	0.857	0.929	26.754	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	38	LEU	0	0.020	0.002	23.050	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	39	LEU	0	0.032	0.023	26.455	0.003	0.003	0.000	0.000	0.000	0.000
44	A	40	LYS	1	0.872	0.945	28.714	-0.049	-0.049	0.000	0.000	0.000	0.000
45	A	41	LEU	0	-0.013	-0.018	28.756	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	42	GLY	0	0.023	0.027	30.238	0.001	0.001	0.000	0.000	0.000	0.000
47	A	43	THR	0	-0.014	-0.013	31.136	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	44	GLY	0	0.018	0.025	34.343	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	45	LEU	0	0.022	0.022	31.116	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	46	LEU	0	-0.023	-0.019	32.425	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	47	GLU	-1	-0.906	-0.967	36.103	0.047	0.047	0.000	0.000	0.000	0.000
52	A	48	SER	0	-0.048	-0.036	38.347	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	49	GLY	0	0.034	0.016	38.423	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	50	ARG	1	0.810	0.877	37.030	-0.074	-0.074	0.000	0.000	0.000	0.000
55	A	51	HIS	0	0.019	0.022	41.701	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	52	TYR	0	0.000	0.000	41.092	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	53	LEU	0	0.022	0.020	40.211	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	54	ALA	0	-0.028	-0.003	44.340	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	55	ALA	0	0.001	-0.009	47.286	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	56	SER	0	-0.013	-0.015	45.961	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	57	ARG	1	0.903	0.934	43.848	-0.058	-0.058	0.000	0.000	0.000	0.000
62	A	58	ALA	0	-0.010	0.005	49.942	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	59	PHE	0	-0.011	-0.004	51.031	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	60	VAL	0	0.015	0.005	50.467	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	61	VAL	0	0.001	-0.005	53.474	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	62	GLY	0	0.017	0.009	55.993	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	63	ILE	0	-0.017	-0.002	54.032	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	64	CYS	0	-0.043	-0.025	56.874	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	65	ASP	-1	-0.834	-0.905	59.799	0.029	0.029	0.000	0.000	0.000	0.000
70	A	66	LEU	0	-0.061	-0.014	61.294	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	67	ALA	0	0.000	-0.017	61.729	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	68	ARG	1	0.780	0.882	61.841	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	69	LEU	0	-0.031	-0.011	65.778	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	70	GLY	0	-0.007	0.014	68.493	0.000	0.000	0.000	0.000	0.000	0.000
75	A	71	PRO	0	-0.034	-0.019	71.385	0.000	0.000	0.000	0.000	0.000	0.000
76	A	72	PRO	0	0.028	0.016	69.591	0.000	0.000	0.000	0.000	0.000	0.000
77	A	73	GLU	-1	-0.859	-0.949	67.756	0.027	0.027	0.000	0.000	0.000	0.000
78	A	74	PRO	0	-0.001	-0.012	66.940	0.001	0.001	0.000	0.000	0.000	0.000
79	A	75	MET	0	0.014	0.019	63.848	0.001	0.001	0.000	0.000	0.000	0.000
80	A	76	MET	0	0.048	0.021	62.924	0.001	0.001	0.000	0.000	0.000	0.000
81	A	77	ALA	0	-0.015	0.003	62.180	0.001	0.001	0.000	0.000	0.000	0.000
82	A	78	GLU	-1	-0.789	-0.872	60.038	0.039	0.039	0.000	0.000	0.000	0.000
83	A	79	CYS	0	-0.043	-0.004	58.266	0.002	0.002	0.000	0.000	0.000	0.000
84	A	80	LEU	0	0.008	-0.020	57.498	0.002	0.002	0.000	0.000	0.000	0.000
85	A	81	GLU	-1	-0.894	-0.915	57.016	0.042	0.042	0.000	0.000	0.000	0.000
86	A	82	LYS	1	0.813	0.884	54.715	-0.040	-0.040	0.000	0.000	0.000	0.000
87	A	83	PHE	0	-0.002	-0.011	52.837	0.002	0.002	0.000	0.000	0.000	0.000
88	A	84	THR	0	-0.018	-0.027	52.063	0.002	0.002	0.000	0.000	0.000	0.000
89	A	85	VAL	0	0.019	0.020	50.826	0.002	0.002	0.000	0.000	0.000	0.000
90	A	86	SER	0	0.031	-0.011	48.582	0.003	0.003	0.000	0.000	0.000	0.000
91	A	87	LEU	0	-0.038	-0.017	47.350	0.003	0.003	0.000	0.000	0.000	0.000
92	A	88	ASN	0	-0.003	-0.017	47.102	0.002	0.002	0.000	0.000	0.000	0.000
93	A	89	HIS	0	0.089	0.056	42.539	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	90	LYS	1	0.748	0.879	42.800	-0.061	-0.061	0.000	0.000	0.000	0.000
95	A	91	LEU	0	0.000	-0.008	41.905	0.003	0.003	0.000	0.000	0.000	0.000
96	A	92	ASP	-1	-0.848	-0.908	42.374	0.062	0.062	0.000	0.000	0.000	0.000
97	A	93	SER	0	0.029	0.013	38.934	0.004	0.004	0.000	0.000	0.000	0.000
98	A	94	HIS	0	-0.032	-0.020	36.906	0.003	0.003	0.000	0.000	0.000	0.000
99	A	95	ALA	0	-0.034	-0.034	37.560	0.003	0.003	0.000	0.000	0.000	0.000
100	A	96	GLU	-1	-0.828	-0.889	35.668	0.102	0.102	0.000	0.000	0.000	0.000
101	A	97	LEU	0	-0.003	0.006	31.870	0.006	0.006	0.000	0.000	0.000	0.000
102	A	98	LEU	0	-0.068	-0.029	33.021	0.005	0.005	0.000	0.000	0.000	0.000
103	A	99	ASP	-1	-0.810	-0.881	33.626	0.084	0.084	0.000	0.000	0.000	0.000
104	A	100	ALA	0	0.032	0.028	30.386	0.004	0.004	0.000	0.000	0.000	0.000
105	A	101	THR	0	-0.030	-0.026	29.050	0.010	0.010	0.000	0.000	0.000	0.000
106	A	102	GLN	0	-0.017	-0.019	28.867	0.000	0.000	0.000	0.000	0.000	0.000
107	A	103	HIS	0	-0.053	-0.031	29.591	0.001	0.001	0.000	0.000	0.000	0.000
108	A	104	THR	0	-0.011	-0.016	23.856	0.010	0.010	0.000	0.000	0.000	0.000
109	A	105	LEU	0	0.029	0.016	24.668	0.007	0.007	0.000	0.000	0.000	0.000
110	A	106	GLN	0	-0.020	-0.009	25.804	0.003	0.003	0.000	0.000	0.000	0.000
111	A	107	GLN	0	0.025	0.022	24.357	0.011	0.011	0.000	0.000	0.000	0.000
112	A	108	GLN	0	0.062	0.049	20.093	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	109	ILE	0	-0.021	0.005	20.790	0.002	0.002	0.000	0.000	0.000	0.000
114	A	110	GLN	0	0.006	0.004	22.873	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	111	THR	0	-0.020	-0.025	22.056	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	112	LEU	0	-0.012	0.013	16.792	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	113	VAL	0	0.054	0.025	20.471	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	114	LYS	1	0.915	0.961	22.728	-0.083	-0.083	0.000	0.000	0.000	0.000
119	A	115	GLU	-1	-0.772	-0.875	23.255	0.072	0.072	0.000	0.000	0.000	0.000
120	A	116	GLY	0	-0.042	-0.003	19.211	0.003	0.003	0.000	0.000	0.000	0.000
121	A	117	LEU	0	0.002	-0.002	17.615	0.004	0.004	0.000	0.000	0.000	0.000
122	A	118	ARG	1	0.778	0.870	19.699	-0.078	-0.078	0.000	0.000	0.000	0.000
123	A	119	GLY	0	0.026	0.009	18.578	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	120	PHE	0	0.043	0.012	16.185	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	121	ARG	1	0.827	0.888	18.525	-0.062	-0.062	0.000	0.000	0.000	0.000
126	A	122	GLU	-1	-0.867	-0.913	22.096	0.023	0.023	0.000	0.000	0.000	0.000
127	A	123	ALA	0	0.015	0.006	18.835	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	124	ARG	1	0.900	0.954	20.848	0.029	0.029	0.000	0.000	0.000	0.000
129	A	125	ARG	1	0.833	0.895	22.039	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	126	ASP	-1	-0.823	-0.910	23.466	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	127	PHE	0	-0.005	0.008	21.476	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	128	TRP	0	-0.003	-0.013	23.409	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	129	ARG	1	0.865	0.934	26.554	0.024	0.024	0.000	0.000	0.000	0.000
134	A	130	GLY	0	-0.002	0.001	26.586	0.000	0.000	0.000	0.000	0.000	0.000
135	A	131	ALA	0	-0.014	-0.021	26.350	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	132	GLU	-1	-0.898	-0.941	28.048	-0.050	-0.050	0.000	0.000	0.000	0.000
137	A	133	SER	0	-0.070	-0.046	30.993	0.004	0.004	0.000	0.000	0.000	0.000
138	A	134	LEU	0	-0.040	-0.024	27.578	0.000	0.000	0.000	0.000	0.000	0.000
139	A	135	GLU	-1	-0.819	-0.910	30.462	-0.082	-0.082	0.000	0.000	0.000	0.000
140	A	136	ALA	0	0.016	0.013	33.304	0.001	0.001	0.000	0.000	0.000	0.000
141	A	137	ALA	0	-0.016	-0.011	34.030	0.002	0.002	0.000	0.000	0.000	0.000
142	A	138	LEU	0	-0.053	-0.034	31.625	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	139	THR	0	0.000	0.008	36.011	0.000	0.000	0.000	0.000	0.000	0.000
144	A	140	HIS	0	0.052	0.038	39.112	0.002	0.002	0.000	0.000	0.000	0.000
145	A	141	ASN	0	-0.057	-0.039	38.158	0.002	0.002	0.000	0.000	0.000	0.000
146	A	142	ALA	0	-0.082	-0.045	39.650	0.001	0.001	0.000	0.000	0.000	0.000
147	A	143	GLU	-1	-0.934	-0.964	41.351	-0.040	-0.040	0.000	0.000	0.000	0.000
148	A	144	VAL	0	-0.018	0.013	43.099	0.003	0.003	0.000	0.000	0.000	0.000
149	A	145	PRO	0	-0.027	-0.019	45.808	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	146	ARG	1	0.989	0.985	47.255	0.043	0.043	0.000	0.000	0.000	0.000
151	A	147	ARG	1	0.854	0.910	48.511	0.038	0.038	0.000	0.000	0.000	0.000
152	A	148	ARG	1	0.951	0.995	49.379	0.030	0.030	0.000	0.000	0.000	0.000
153	A	149	ALA	0	-0.001	-0.008	47.925	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	150	GLN	0	0.008	0.005	46.824	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	151	GLU	-1	-0.805	-0.920	46.034	-0.031	-0.031	0.000	0.000	0.000	0.000
156	A	152	ALA	0	-0.048	-0.019	43.895	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	153	GLU	-1	-0.933	-0.967	42.194	-0.044	-0.044	0.000	0.000	0.000	0.000
158	A	154	GLU	-1	-0.893	-0.930	41.240	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	155	ALA	0	-0.017	-0.009	40.197	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	156	GLY	0	0.060	0.031	38.053	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	157	ALA	0	-0.033	-0.015	36.390	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	158	ALA	0	0.045	0.014	35.547	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	159	LEU	0	0.008	0.013	32.960	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	160	ARG	1	0.922	0.955	32.065	0.064	0.064	0.000	0.000	0.000	0.000
165	A	161	THR	0	-0.039	-0.025	30.639	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	162	ALA	0	0.033	0.028	30.049	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	163	ARG	1	0.869	0.922	26.430	0.098	0.098	0.000	0.000	0.000	0.000
168	A	164	ALA	0	-0.019	-0.010	25.996	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	165	GLY	0	0.025	0.019	24.925	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	166	TYR	0	-0.042	-0.045	23.909	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	167	ARG	1	0.887	0.922	21.727	0.129	0.129	0.000	0.000	0.000	0.000
172	A	168	GLY	0	0.008	0.009	20.308	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	169	ARG	1	0.853	0.921	20.139	0.033	0.033	0.000	0.000	0.000	0.000
174	A	170	ALA	0	0.024	0.015	18.848	0.003	0.003	0.000	0.000	0.000	0.000
175	A	171	LEU	0	-0.022	-0.002	15.281	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	172	ASP	-1	-0.856	-0.914	15.297	-0.041	-0.041	0.000	0.000	0.000	0.000
177	A	173	TYR	0	-0.061	-0.082	16.146	0.021	0.021	0.000	0.000	0.000	0.000
178	A	174	ALA	0	0.003	0.006	12.658	0.008	0.008	0.000	0.000	0.000	0.000
179	A	175	LEU	0	0.000	0.000	10.944	0.001	0.001	0.000	0.000	0.000	0.000
180	A	176	GLN	0	-0.018	-0.019	11.618	0.064	0.064	0.000	0.000	0.000	0.000
181	A	177	ILE	0	0.012	0.007	11.342	0.039	0.039	0.000	0.000	0.000	0.000
182	A	178	ASN	0	0.018	0.015	5.869	-0.065	-0.065	0.000	0.000	0.000	0.000
183	A	179	VAL	0	-0.010	0.007	8.632	0.110	0.110	0.000	0.000	0.000	0.000
184	A	180	ILE	0	-0.003	-0.006	10.766	0.078	0.078	0.000	0.000	0.000	0.000
185	A	181	GLU	-1	-0.748	-0.846	7.509	-0.103	-0.103	0.000	0.000	0.000	0.000
186	A	182	ASP	-1	-0.838	-0.928	6.224	1.322	1.322	0.000	0.000	0.000	0.000
187	A	183	LYS	1	0.806	0.897	9.071	-0.237	-0.237	0.000	0.000	0.000	0.000
188	A	184	ARG	1	0.830	0.925	12.094	0.033	0.033	0.000	0.000	0.000	0.000
189	A	185	LYS	1	0.843	0.921	5.956	-1.360	-1.360	0.000	0.000	0.000	0.000
190	A	186	PHE	0	-0.005	-0.021	7.583	0.021	0.021	0.000	0.000	0.000	0.000
191	A	187	ASP	-1	-0.757	-0.872	12.846	0.277	0.277	0.000	0.000	0.000	0.000
192	A	188	ILE	0	-0.015	-0.009	15.696	-0.033	-0.033	0.000	0.000	0.000	0.000
193	A	189	MET	0	-0.020	-0.015	10.770	-0.021	-0.021	0.000	0.000	0.000	0.000
194	A	190	GLU	-1	-0.842	-0.911	16.242	0.287	0.287	0.000	0.000	0.000	0.000
195	A	191	PHE	0	-0.015	-0.023	18.116	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	192	VAL	0	-0.017	-0.017	19.554	-0.022	-0.022	0.000	0.000	0.000	0.000
197	A	193	LEU	0	0.006	0.003	18.830	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	194	ARG	1	0.886	0.931	21.307	-0.237	-0.237	0.000	0.000	0.000	0.000
199	A	195	LEU	0	-0.053	-0.013	24.027	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	196	VAL	0	-0.005	0.000	23.853	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	197	GLU	-1	-0.919	-0.958	24.572	0.195	0.195	0.000	0.000	0.000	0.000
202	A	198	ALA	0	-0.006	0.004	27.225	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	199	GLN	0	-0.005	-0.021	29.336	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	200	ALA	0	0.017	0.013	29.526	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	201	THR	0	0.008	0.004	31.195	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	202	HIS	0	-0.033	-0.004	33.515	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	203	PHE	0	0.008	-0.015	33.879	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	204	GLN	0	-0.033	-0.008	34.970	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	205	GLN	0	0.032	0.015	36.812	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	206	GLY	0	-0.033	-0.018	39.154	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	207	HIS	0	0.025	0.001	39.423	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	208	GLU	-1	-0.860	-0.917	40.847	0.075	0.075	0.000	0.000	0.000	0.000
213	A	209	GLU	-1	-0.770	-0.858	42.568	0.057	0.057	0.000	0.000	0.000	0.000
214	A	210	LEU	0	-0.012	-0.018	43.762	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	211	SER	0	-0.070	-0.034	43.957	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	212	ARG	1	0.784	0.883	45.084	-0.071	-0.071	0.000	0.000	0.000	0.000
217	A	213	LEU	0	0.013	0.015	48.834	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	214	SER	0	-0.059	-0.028	49.049	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	215	GLN	0	0.011	0.003	51.059	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	216	TYR	0	0.017	0.006	54.442	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	217	ARG	1	0.927	0.968	47.841	-0.056	-0.056	0.000	0.000	0.000	0.000
222	A	218	LYS	1	0.832	0.907	54.549	-0.043	-0.043	0.000	0.000	0.000	0.000
223	A	219	GLU	-1	-0.812	-0.903	56.232	0.039	0.039	0.000	0.000	0.000	0.000
224	A	220	LEU	0	-0.003	0.003	57.584	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	221	GLY	0	0.010	-0.001	58.379	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	222	ALA	0	-0.032	-0.018	59.335	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	223	GLN	0	0.021	-0.009	62.109	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	224	LEU	0	0.023	0.015	60.468	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	225	HIS	0	-0.004	0.002	63.124	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	226	GLN	0	-0.009	-0.003	64.880	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	227	LEU	0	0.001	-0.009	67.294	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	228	VAL	0	0.010	0.012	65.897	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	229	LEU	0	-0.001	0.000	68.462	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	230	ASN	0	-0.023	-0.003	71.224	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	231	SER	0	0.066	0.052	71.916	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	232	ALA	0	-0.020	-0.013	72.864	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	233	ARG	1	0.875	0.917	74.696	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	234	GLU	-1	-0.858	-0.937	75.798	0.021	0.021	0.000	0.000	0.000	0.000
239	A	235	LYS	1	0.819	0.904	76.297	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	236	ARG	1	0.931	0.964	76.954	-0.019	-0.019	0.000	0.000	0.000	0.000
241	A	237	ASP	-1	-0.886	-0.935	80.806	0.017	0.017	0.000	0.000	0.000	0.000
242	A	238	MET	0	-0.066	-0.037	81.637	0.000	0.000	0.000	0.000	0.000	0.000
243	A	239	GLU	-1	-0.815	-0.896	80.436	0.016	0.016	0.000	0.000	0.000	0.000
244	A	240	GLN	0	0.000	0.009	84.469	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	241	ARG	1	0.996	0.990	85.362	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	242	HIS	0	-0.048	-0.031	84.901	0.000	0.000	0.000	0.000	0.000	0.000
247	A	243	VAL	0	0.003	0.002	87.768	0.000	0.000	0.000	0.000	0.000	0.000
248	A	244	LEU	0	-0.014	-0.006	90.238	0.000	0.000	0.000	0.000	0.000	0.000
249	A	245	LEU	0	-0.027	-0.020	90.306	0.000	0.000	0.000	0.000	0.000	0.000
250	A	246	LYS	1	0.906	0.944	88.401	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	247	GLN	0	-0.024	0.001	94.210	0.000	0.000	0.000	0.000	0.000	0.000
252	A	248	LYS	1	0.825	0.898	96.083	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	249	GLU	-1	-0.856	-0.904	96.614	0.012	0.012	0.000	0.000	0.000	0.000
254	A	250	LEU	0	-0.024	-0.009	96.738	0.000	0.000	0.000	0.000	0.000	0.000
255	A	251	GLY	0	0.069	0.043	100.392	0.000	0.000	0.000	0.000	0.000	0.000
256	A	252	GLY	0	-0.054	-0.035	100.495	0.000	0.000	0.000	0.000	0.000	0.000
257	A	253	GLU	-1	-0.927	-0.952	101.580	0.010	0.010	0.000	0.000	0.000	0.000
258	A	254	GLU	-1	-0.922	-0.964	100.930	0.011	0.011	0.000	0.000	0.000	0.000
259	A	255	PRO	0	-0.043	-0.008	98.196	0.000	0.000	0.000	0.000	0.000	0.000
260	A	256	GLU	-1	-0.789	-0.900	100.420	0.011	0.011	0.000	0.000	0.000	0.000
261	A	257	PRO	0	-0.061	-0.024	101.438	0.000	0.000	0.000	0.000	0.000	0.000
262	A	258	SER	0	0.040	0.024	98.277	0.000	0.000	0.000	0.000	0.000	0.000
263	A	259	LEU	0	-0.021	-0.026	100.497	0.000	0.000	0.000	0.000	0.000	0.000
264	A	260	ARG	1	0.753	0.828	93.740	-0.014	-0.014	0.000	0.000	0.000	0.000
265	A	261	GLU	-1	-0.802	-0.902	93.518	0.015	0.015	0.000	0.000	0.000	0.000
266	A	262	GLY	0	0.041	0.029	96.882	0.000	0.000	0.000	0.000	0.000	0.000
267	A	263	PRO	0	-0.085	-0.021	96.749	0.000	0.000	0.000	0.000	0.000	0.000
268	A	264	GLY	0	0.017	0.004	98.722	0.000	0.000	0.000	0.000	0.000	0.000
269	A	265	GLY	0	-0.006	-0.005	102.362	0.000	0.000	0.000	0.000	0.000	0.000
270	A	266	LEU	0	-0.024	-0.006	101.126	0.000	0.000	0.000	0.000	0.000	0.000
271	A	267	VAL	0	-0.001	0.017	98.422	0.000	0.000	0.000	0.000	0.000	0.000
272	A	268	MET	0	-0.001	0.001	101.814	0.000	0.000	0.000	0.000	0.000	0.000
273	A	269	GLU	-1	-0.831	-0.892	96.472	0.014	0.014	0.000	0.000	0.000	0.000
274	A	270	GLY	0	0.049	0.022	99.961	0.000	0.000	0.000	0.000	0.000	0.000
275	A	271	HIS	0	-0.038	-0.019	95.936	0.000	0.000	0.000	0.000	0.000	0.000
276	A	272	LEU	0	0.026	0.034	101.187	0.000	0.000	0.000	0.000	0.000	0.000
277	A	273	PHE	0	-0.005	-0.007	103.086	0.000	0.000	0.000	0.000	0.000	0.000
278	A	274	LYS	1	0.899	0.957	104.065	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	275	ARG	1	0.850	0.930	106.861	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	276	ALA	0	-0.044	-0.018	106.815	0.000	0.000	0.000	0.000	0.000	0.000
281	A	277	SER	0	0.019	-0.010	108.776	0.000	0.000	0.000	0.000	0.000	0.000
282	A	278	ASN	0	0.025	0.015	111.977	0.000	0.000	0.000	0.000	0.000	0.000
283	A	279	ALA	0	0.035	0.026	113.759	0.000	0.000	0.000	0.000	0.000	0.000
284	A	280	PHE	0	-0.003	0.004	109.208	0.000	0.000	0.000	0.000	0.000	0.000
285	A	281	LYS	1	0.907	0.956	110.940	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	282	THR	0	0.013	-0.002	104.726	0.000	0.000	0.000	0.000	0.000	0.000
287	A	283	TRP	0	0.035	0.021	107.133	0.000	0.000	0.000	0.000	0.000	0.000
288	A	284	SER	0	-0.037	-0.028	101.844	0.000	0.000	0.000	0.000	0.000	0.000
289	A	285	ARG	1	0.862	0.925	99.482	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	286	ARG	1	0.834	0.907	98.622	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	287	TRP	0	0.018	0.007	96.528	0.000	0.000	0.000	0.000	0.000	0.000
292	A	288	PHE	0	0.043	0.000	99.445	0.000	0.000	0.000	0.000	0.000	0.000
293	A	289	THR	0	0.031	0.007	99.375	0.000	0.000	0.000	0.000	0.000	0.000
294	A	290	ILE	0	-0.030	-0.006	101.983	0.000	0.000	0.000	0.000	0.000	0.000
295	A	291	GLN	0	0.045	-0.007	97.713	0.000	0.000	0.000	0.000	0.000	0.000
296	A	292	SER	0	0.009	0.005	101.715	0.000	0.000	0.000	0.000	0.000	0.000
297	A	293	ASN	0	-0.015	-0.024	104.497	0.000	0.000	0.000	0.000	0.000	0.000
298	A	294	GLN	0	0.010	0.010	104.675	0.000	0.000	0.000	0.000	0.000	0.000
299	A	295	LEU	0	0.002	0.023	105.908	0.000	0.000	0.000	0.000	0.000	0.000
300	A	296	VAL	0	0.000	-0.013	101.129	0.000	0.000	0.000	0.000	0.000	0.000
301	A	297	TYR	0	0.004	0.013	100.719	0.000	0.000	0.000	0.000	0.000	0.000
302	A	298	GLN	0	-0.019	-0.017	93.906	0.000	0.000	0.000	0.000	0.000	0.000
303	A	299	LYS	1	0.888	0.953	93.753	-0.013	-0.013	0.000	0.000	0.000	0.000
304	A	300	LYS	1	0.913	0.952	87.305	-0.015	-0.015	0.000	0.000	0.000	0.000
305	A	301	TYR	0	0.081	0.034	87.198	0.000	0.000	0.000	0.000	0.000	0.000
306	A	302	LYS	1	0.942	0.969	88.147	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	303	ASP	-1	-0.870	-0.941	90.008	0.014	0.014	0.000	0.000	0.000	0.000
308	A	304	PRO	0	0.024	0.025	93.279	0.000	0.000	0.000	0.000	0.000	0.000
309	A	305	VAL	0	0.059	0.025	95.535	0.000	0.000	0.000	0.000	0.000	0.000
310	A	306	THR	0	-0.037	-0.008	98.623	0.000	0.000	0.000	0.000	0.000	0.000
311	A	307	VAL	0	0.037	0.013	101.818	0.000	0.000	0.000	0.000	0.000	0.000
312	A	308	VAL	0	-0.072	-0.040	104.969	0.000	0.000	0.000	0.000	0.000	0.000
313	A	309	VAL	0	0.003	-0.003	107.919	0.000	0.000	0.000	0.000	0.000	0.000
314	A	310	ASP	-1	-0.895	-0.950	108.346	0.011	0.011	0.000	0.000	0.000	0.000
315	A	311	ASP	-1	-0.722	-0.823	109.066	0.011	0.011	0.000	0.000	0.000	0.000
316	A	312	LEU	0	-0.013	-0.017	108.669	0.000	0.000	0.000	0.000	0.000	0.000
317	A	313	ARG	1	0.858	0.913	112.648	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	314	LEU	0	-0.065	-0.023	115.160	0.000	0.000	0.000	0.000	0.000	0.000
319	A	315	CYS	0	-0.043	-0.009	114.392	0.000	0.000	0.000	0.000	0.000	0.000
320	A	316	THR	0	-0.034	-0.018	116.543	0.000	0.000	0.000	0.000	0.000	0.000
321	A	317	VAL	0	0.032	0.009	114.689	0.000	0.000	0.000	0.000	0.000	0.000
322	A	318	LYS	1	0.849	0.922	117.269	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	319	LEU	0	0.059	0.019	117.006	0.000	0.000	0.000	0.000	0.000	0.000
324	A	320	CYS	0	-0.036	-0.025	117.654	0.000	0.000	0.000	0.000	0.000	0.000
325	A	321	PRO	0	-0.023	-0.005	119.167	0.000	0.000	0.000	0.000	0.000	0.000
326	A	322	ASP	-1	-0.891	-0.948	120.805	0.007	0.007	0.000	0.000	0.000	0.000
327	A	323	SER	0	-0.048	-0.010	117.862	0.000	0.000	0.000	0.000	0.000	0.000
328	A	324	GLU	-1	-0.760	-0.861	115.552	0.008	0.008	0.000	0.000	0.000	0.000
329	A	325	ARG	1	0.785	0.889	111.384	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	326	ARG	1	0.994	0.992	110.053	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	327	PHE	0	0.024	0.010	110.516	0.000	0.000	0.000	0.000	0.000	0.000
332	A	328	CYS	0	-0.002	0.015	112.346	0.000	0.000	0.000	0.000	0.000	0.000
333	A	329	PHE	0	0.030	0.004	109.547	0.000	0.000	0.000	0.000	0.000	0.000
334	A	330	GLU	-1	-0.835	-0.901	113.856	0.009	0.009	0.000	0.000	0.000	0.000
335	A	331	VAL	0	0.009	0.001	111.684	0.000	0.000	0.000	0.000	0.000	0.000
336	A	332	VAL	0	-0.019	0.000	114.409	0.000	0.000	0.000	0.000	0.000	0.000
337	A	333	SER	0	0.028	0.010	113.933	0.000	0.000	0.000	0.000	0.000	0.000
338	A	334	THR	0	0.035	0.010	115.775	0.000	0.000	0.000	0.000	0.000	0.000
339	A	335	SER	0	0.003	0.013	113.039	0.000	0.000	0.000	0.000	0.000	0.000
340	A	336	LYS	1	0.869	0.940	107.787	-0.011	-0.011	0.000	0.000	0.000	0.000
341	A	337	SER	0	0.019	0.009	113.470	0.000	0.000	0.000	0.000	0.000	0.000
342	A	338	CYS	0	-0.037	-0.028	109.613	0.000	0.000	0.000	0.000	0.000	0.000
343	A	339	LEU	0	0.017	0.014	112.315	0.000	0.000	0.000	0.000	0.000	0.000
344	A	340	LEU	0	-0.026	-0.010	107.833	0.000	0.000	0.000	0.000	0.000	0.000
345	A	341	GLN	0	-0.010	-0.018	108.796	0.000	0.000	0.000	0.000	0.000	0.000
346	A	342	ALA	0	0.029	0.026	107.562	0.000	0.000	0.000	0.000	0.000	0.000
347	A	343	ASP	-1	-0.773	-0.879	104.177	0.010	0.010	0.000	0.000	0.000	0.000
348	A	344	SER	0	-0.004	-0.017	107.165	0.000	0.000	0.000	0.000	0.000	0.000
349	A	345	GLU	-1	-0.845	-0.930	109.527	0.009	0.009	0.000	0.000	0.000	0.000
350	A	346	ARG	1	0.817	0.887	106.195	-0.010	-0.010	0.000	0.000	0.000	0.000
351	A	347	LEU	0	0.034	0.028	104.843	0.000	0.000	0.000	0.000	0.000	0.000
352	A	348	LEU	0	-0.058	-0.021	108.787	0.000	0.000	0.000	0.000	0.000	0.000
353	A	349	GLN	0	-0.018	-0.034	111.797	0.000	0.000	0.000	0.000	0.000	0.000
354	A	350	LEU	0	0.010	0.024	106.313	0.000	0.000	0.000	0.000	0.000	0.000
355	A	351	TRP	0	0.052	0.000	103.591	0.000	0.000	0.000	0.000	0.000	0.000
356	A	352	VAL	0	-0.040	-0.008	109.813	0.000	0.000	0.000	0.000	0.000	0.000
357	A	353	SER	0	0.009	0.015	113.223	0.000	0.000	0.000	0.000	0.000	0.000
358	A	354	ALA	0	0.042	0.032	108.664	0.000	0.000	0.000	0.000	0.000	0.000
359	A	355	VAL	0	0.007	0.009	110.032	0.000	0.000	0.000	0.000	0.000	0.000
360	A	356	GLN	0	-0.006	-0.008	112.035	0.000	0.000	0.000	0.000	0.000	0.000
361	A	357	SER	0	-0.009	-0.005	112.080	0.000	0.000	0.000	0.000	0.000	0.000
362	A	358	SER	0	-0.013	-0.032	109.555	0.000	0.000	0.000	0.000	0.000	0.000
363	A	359	ILE	0	-0.059	-0.029	111.543	0.000	0.000	0.000	0.000	0.000	0.000
364	A	360	ALA	0	-0.032	-0.015	114.695	0.000	0.000	0.000	0.000	0.000	0.000
365	A	361	SER	0	0.040	0.015	111.302	0.000	0.000	0.000	0.000	0.000	0.000
366	A	362	ALA	0	-0.045	-0.004	111.527	0.000	0.000	0.000	0.000	0.000	0.000
367	A	363	PHE	0	-0.031	-0.019	112.908	0.000	0.000	0.000	0.000	0.000	0.000
368	A	364	SER	0	-0.091	-0.032	112.950	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:-3:PRO)