FMO DATABASE

FMODB ID: VRYG1

Calculation Name: 3PNM-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: 3PNM

Chain ID: A

ChEMBL ID:
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UniProt ID: P76015

Base Structure: X-ray

Registration Date: 2023-03-14

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	340
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5182345.802177
FMO2-HF: Nuclear repulsion	5053110.315455
FMO2-HF: Total energy	-129235.486722
FMO2-MP2: Total energy	-129609.278408

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:10:ASP)

Summations of interaction energy for fragment #1(A:10:ASP)

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.
202.877	207.918	0.085	-2.221	-2.906	0

Interaction energy analysis for fragmet #1(A:10:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.897 / q_NPA : -0.957

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	12	LEU	0	0.006	0.001	3.368	-9.410	-7.007	0.009	-1.173	-1.239	0.006
4	A	13	ASP	-1	-0.872	-0.935	3.269	38.480	40.641	0.077	-0.975	-1.264	-0.006
5	A	14	GLU	-1	-0.980	-0.989	4.247	45.990	46.467	-0.001	-0.073	-0.403	0.000
6	A	15	GLN	0	-0.036	-0.017	6.476	-5.231	-5.231	0.000	0.000	0.000	0.000
7	A	16	LEU	0	0.023	0.019	7.349	-3.211	-3.211	0.000	0.000	0.000	0.000
8	A	17	ALA	0	0.026	0.012	8.792	-2.323	-2.323	0.000	0.000	0.000	0.000
9	A	18	GLY	0	-0.046	-0.021	10.429	-2.002	-2.002	0.000	0.000	0.000	0.000
10	A	19	LEU	0	-0.011	-0.004	12.494	-1.791	-1.791	0.000	0.000	0.000	0.000
11	A	20	ALA	0	0.020	0.003	13.509	-1.300	-1.300	0.000	0.000	0.000	0.000
12	A	21	LYS	1	0.875	0.930	12.499	-23.696	-23.696	0.000	0.000	0.000	0.000
13	A	22	ALA	0	-0.051	-0.021	16.354	-0.984	-0.984	0.000	0.000	0.000	0.000
14	A	23	HIS	0	-0.007	-0.005	18.094	-1.331	-1.331	0.000	0.000	0.000	0.000
15	A	24	PRO	0	0.041	0.022	19.948	0.049	0.049	0.000	0.000	0.000	0.000
16	A	25	SER	0	-0.053	-0.016	21.583	-0.061	-0.061	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.010	0.005	18.069	-0.294	-0.294	0.000	0.000	0.000	0.000
18	A	27	THR	0	0.002	-0.006	18.319	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	28	LEU	0	-0.029	-0.012	10.554	-0.119	-0.119	0.000	0.000	0.000	0.000
20	A	29	HIS	0	-0.004	-0.004	14.988	0.300	0.300	0.000	0.000	0.000	0.000
21	A	30	GLN	0	-0.026	-0.033	11.901	0.528	0.528	0.000	0.000	0.000	0.000
22	A	31	ASP	-1	-0.967	-0.956	12.160	20.782	20.782	0.000	0.000	0.000	0.000
23	A	32	PRO	0	0.054	0.032	13.030	-0.806	-0.806	0.000	0.000	0.000	0.000
24	A	33	VAL	0	-0.015	-0.025	8.450	-0.360	-0.360	0.000	0.000	0.000	0.000
25	A	34	TYR	0	-0.013	-0.008	11.833	-0.489	-0.489	0.000	0.000	0.000	0.000
26	A	35	VAL	0	-0.006	0.003	13.895	0.404	0.404	0.000	0.000	0.000	0.000
27	A	36	THR	0	0.077	0.034	16.366	-0.450	-0.450	0.000	0.000	0.000	0.000
28	A	37	ARG	1	0.895	0.947	20.166	-10.344	-10.344	0.000	0.000	0.000	0.000
29	A	38	ALA	0	-0.023	-0.020	22.629	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	39	ASP	-1	-0.949	-0.972	23.456	10.612	10.612	0.000	0.000	0.000	0.000
31	A	40	ALA	0	-0.066	-0.005	23.886	-0.395	-0.395	0.000	0.000	0.000	0.000
32	A	41	PRO	0	0.027	0.019	25.738	0.239	0.239	0.000	0.000	0.000	0.000
33	A	42	VAL	0	-0.018	-0.021	27.897	-0.212	-0.212	0.000	0.000	0.000	0.000
34	A	43	ALA	0	-0.010	-0.015	30.501	-0.094	-0.094	0.000	0.000	0.000	0.000
35	A	44	GLY	0	-0.020	-0.003	33.607	-0.099	-0.099	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.859	0.930	32.650	-8.402	-8.402	0.000	0.000	0.000	0.000
37	A	46	VAL	0	-0.001	0.022	31.357	0.179	0.179	0.000	0.000	0.000	0.000
38	A	47	ALA	0	0.034	0.031	27.097	0.109	0.109	0.000	0.000	0.000	0.000
39	A	48	LEU	0	-0.018	-0.001	26.372	-0.065	-0.065	0.000	0.000	0.000	0.000
40	A	49	LEU	0	0.027	0.036	20.677	0.343	0.343	0.000	0.000	0.000	0.000
41	A	50	SER	0	0.008	-0.008	21.526	-0.213	-0.213	0.000	0.000	0.000	0.000
42	A	51	GLY	0	0.000	-0.011	17.669	0.517	0.517	0.000	0.000	0.000	0.000
43	A	52	GLY	0	0.019	0.006	16.031	-0.784	-0.784	0.000	0.000	0.000	0.000
44	A	53	GLY	0	-0.019	0.002	13.413	0.736	0.736	0.000	0.000	0.000	0.000
45	A	54	SER	0	-0.010	-0.018	10.026	-0.475	-0.475	0.000	0.000	0.000	0.000
46	A	55	GLY	0	0.008	-0.015	12.101	-0.330	-0.330	0.000	0.000	0.000	0.000
47	A	56	ALA	0	0.026	0.018	13.934	-0.931	-0.931	0.000	0.000	0.000	0.000
48	A	57	GLU	-1	-0.887	-0.926	12.736	18.901	18.901	0.000	0.000	0.000	0.000
49	A	58	PRO	0	-0.015	-0.011	16.796	-0.308	-0.308	0.000	0.000	0.000	0.000
50	A	59	MET	0	-0.029	0.019	18.707	-0.249	-0.249	0.000	0.000	0.000	0.000
51	A	60	HIS	0	0.038	-0.005	16.895	0.821	0.821	0.000	0.000	0.000	0.000
52	A	61	CYS	0	0.034	-0.008	13.883	-0.562	-0.562	0.000	0.000	0.000	0.000
53	A	62	GLY	0	0.004	0.000	17.506	-0.267	-0.267	0.000	0.000	0.000	0.000
54	A	63	TYR	0	-0.001	-0.046	20.052	-0.666	-0.666	0.000	0.000	0.000	0.000
55	A	64	ILE	0	-0.018	0.015	18.141	-0.507	-0.507	0.000	0.000	0.000	0.000
56	A	65	GLY	0	0.037	-0.009	22.377	0.142	0.142	0.000	0.000	0.000	0.000
57	A	66	GLN	0	-0.090	-0.040	25.530	-0.138	-0.138	0.000	0.000	0.000	0.000
58	A	67	GLY	0	0.028	0.010	29.271	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	68	MET	0	-0.083	-0.029	25.929	-0.103	-0.103	0.000	0.000	0.000	0.000
60	A	69	LEU	0	-0.029	0.014	21.460	-0.150	-0.150	0.000	0.000	0.000	0.000
61	A	70	SER	0	-0.008	-0.030	24.602	-0.130	-0.130	0.000	0.000	0.000	0.000
62	A	71	GLY	0	0.050	0.013	20.571	0.218	0.218	0.000	0.000	0.000	0.000
63	A	72	ALA	0	-0.050	-0.022	17.308	-0.402	-0.402	0.000	0.000	0.000	0.000
64	A	73	CYS	0	-0.012	0.004	15.206	0.579	0.579	0.000	0.000	0.000	0.000
65	A	74	PRO	0	0.041	0.032	10.620	-0.525	-0.525	0.000	0.000	0.000	0.000
66	A	75	GLY	0	0.001	-0.001	11.568	0.094	0.094	0.000	0.000	0.000	0.000
67	A	76	GLU	-1	-0.890	-0.948	6.538	30.901	30.901	0.000	0.000	0.000	0.000
68	A	77	ILE	0	0.012	0.005	8.410	-1.788	-1.788	0.000	0.000	0.000	0.000
69	A	78	PHE	0	-0.037	-0.026	10.831	-0.592	-0.592	0.000	0.000	0.000	0.000
70	A	79	THR	0	-0.063	-0.022	12.326	-1.188	-1.188	0.000	0.000	0.000	0.000
71	A	80	SER	0	0.052	0.017	13.561	0.656	0.656	0.000	0.000	0.000	0.000
72	A	81	PRO	0	-0.022	0.017	13.691	0.767	0.767	0.000	0.000	0.000	0.000
73	A	82	THR	0	-0.007	-0.039	13.888	-0.593	-0.593	0.000	0.000	0.000	0.000
74	A	83	PRO	0	0.029	0.000	15.968	0.067	0.067	0.000	0.000	0.000	0.000
75	A	84	ASP	-1	-0.831	-0.886	15.242	16.722	16.722	0.000	0.000	0.000	0.000
76	A	85	LYS	1	0.944	0.982	9.631	-21.868	-21.868	0.000	0.000	0.000	0.000
77	A	86	ILE	0	-0.021	-0.017	16.413	-0.348	-0.348	0.000	0.000	0.000	0.000
78	A	87	PHE	0	-0.013	-0.011	19.510	-0.449	-0.449	0.000	0.000	0.000	0.000
79	A	88	GLU	-1	-0.873	-0.947	18.549	12.848	12.848	0.000	0.000	0.000	0.000
80	A	89	CYS	0	-0.054	-0.007	18.360	-0.394	-0.394	0.000	0.000	0.000	0.000
81	A	90	ALA	0	0.002	-0.027	20.241	-0.414	-0.414	0.000	0.000	0.000	0.000
82	A	91	MET	0	-0.015	-0.009	23.568	-0.516	-0.516	0.000	0.000	0.000	0.000
83	A	92	GLN	0	-0.045	0.003	21.285	-0.052	-0.052	0.000	0.000	0.000	0.000
84	A	93	VAL	0	-0.064	-0.058	22.729	-0.249	-0.249	0.000	0.000	0.000	0.000
85	A	94	ASP	-1	-0.852	-0.919	25.415	9.096	9.096	0.000	0.000	0.000	0.000
86	A	95	GLY	0	-0.012	0.001	28.649	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	96	GLY	0	-0.042	-0.035	31.562	-0.302	-0.302	0.000	0.000	0.000	0.000
88	A	97	GLU	-1	-0.954	-0.971	33.573	7.629	7.629	0.000	0.000	0.000	0.000
89	A	98	GLY	0	-0.032	-0.016	32.368	-0.163	-0.163	0.000	0.000	0.000	0.000
90	A	99	VAL	0	-0.013	-0.006	25.984	0.130	0.130	0.000	0.000	0.000	0.000
91	A	100	LEU	0	-0.028	-0.023	28.803	-0.198	-0.198	0.000	0.000	0.000	0.000
92	A	101	LEU	0	-0.020	-0.009	23.771	0.351	0.351	0.000	0.000	0.000	0.000
93	A	102	ILE	0	-0.006	-0.015	25.096	-0.337	-0.337	0.000	0.000	0.000	0.000
94	A	103	ILE	0	0.021	0.013	23.399	0.492	0.492	0.000	0.000	0.000	0.000
95	A	104	LYS	1	0.873	0.950	19.503	-13.661	-13.661	0.000	0.000	0.000	0.000
96	A	105	ASN	0	-0.033	-0.026	24.080	0.297	0.297	0.000	0.000	0.000	0.000
97	A	106	TYR	0	-0.020	-0.026	21.659	0.029	0.029	0.000	0.000	0.000	0.000
98	A	107	THR	0	0.014	-0.011	23.490	0.217	0.217	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.012	0.009	19.883	-0.068	-0.068	0.000	0.000	0.000	0.000
100	A	109	ASP	-1	-0.888	-0.951	19.453	14.025	14.025	0.000	0.000	0.000	0.000
101	A	110	ILE	0	0.003	0.003	21.153	-0.093	-0.093	0.000	0.000	0.000	0.000
102	A	111	LEU	0	0.034	0.017	22.591	-0.228	-0.228	0.000	0.000	0.000	0.000
103	A	112	ASN	0	-0.025	-0.023	17.592	-0.577	-0.577	0.000	0.000	0.000	0.000
104	A	113	PHE	0	0.023	-0.009	19.925	-0.088	-0.088	0.000	0.000	0.000	0.000
105	A	114	GLU	-1	-0.845	-0.895	23.331	9.473	9.473	0.000	0.000	0.000	0.000
106	A	115	THR	0	-0.011	-0.010	23.276	-0.256	-0.256	0.000	0.000	0.000	0.000
107	A	116	ALA	0	0.001	-0.005	22.182	-0.202	-0.202	0.000	0.000	0.000	0.000
108	A	117	THR	0	-0.032	-0.031	24.230	-0.231	-0.231	0.000	0.000	0.000	0.000
109	A	118	GLU	-1	-0.888	-0.947	27.466	9.182	9.182	0.000	0.000	0.000	0.000
110	A	119	LEU	0	0.010	0.007	24.810	-0.185	-0.185	0.000	0.000	0.000	0.000
111	A	120	LEU	0	-0.034	-0.017	24.710	-0.140	-0.140	0.000	0.000	0.000	0.000
112	A	121	HIS	0	-0.026	-0.003	28.400	-0.352	-0.352	0.000	0.000	0.000	0.000
113	A	122	ASP	-1	-0.928	-0.966	31.573	8.630	8.630	0.000	0.000	0.000	0.000
114	A	123	SER	0	-0.095	-0.048	29.284	-0.036	-0.036	0.000	0.000	0.000	0.000
115	A	124	GLY	0	-0.063	-0.031	31.442	0.015	0.015	0.000	0.000	0.000	0.000
116	A	125	VAL	0	-0.009	0.010	28.494	-0.148	-0.148	0.000	0.000	0.000	0.000
117	A	126	LYS	1	0.924	0.980	31.719	-7.931	-7.931	0.000	0.000	0.000	0.000
118	A	127	VAL	0	0.025	0.008	28.357	0.176	0.176	0.000	0.000	0.000	0.000
119	A	128	THR	0	0.012	-0.018	30.860	-0.257	-0.257	0.000	0.000	0.000	0.000
120	A	129	THR	0	0.052	0.037	28.291	0.177	0.177	0.000	0.000	0.000	0.000
121	A	130	VAL	0	0.023	0.013	29.024	-0.388	-0.388	0.000	0.000	0.000	0.000
122	A	131	VAL	0	0.031	0.024	28.295	0.352	0.352	0.000	0.000	0.000	0.000
123	A	132	ILE	0	-0.069	-0.035	27.006	-0.294	-0.294	0.000	0.000	0.000	0.000
124	A	133	ASP	-1	-0.764	-0.879	28.010	9.089	9.089	0.000	0.000	0.000	0.000
125	A	134	ASP	-1	-0.740	-0.850	28.715	9.811	9.811	0.000	0.000	0.000	0.000
126	A	135	ASP	-1	-0.848	-0.894	28.516	9.750	9.750	0.000	0.000	0.000	0.000
127	A	136	VAL	0	-0.018	-0.035	30.807	-0.110	-0.110	0.000	0.000	0.000	0.000
128	A	137	ALA	0	-0.030	0.003	31.764	-0.249	-0.249	0.000	0.000	0.000	0.000
129	A	138	VAL	0	0.027	0.013	30.796	-0.187	-0.187	0.000	0.000	0.000	0.000
130	A	139	LYS	1	0.867	0.941	31.999	-7.869	-7.869	0.000	0.000	0.000	0.000
131	A	140	ASP	-1	-0.899	-0.956	30.866	8.707	8.707	0.000	0.000	0.000	0.000
132	A	141	SER	0	0.035	0.016	27.024	0.181	0.181	0.000	0.000	0.000	0.000
133	A	142	LEU	0	-0.005	-0.006	23.666	-0.045	-0.045	0.000	0.000	0.000	0.000
134	A	143	TYR	0	-0.013	-0.004	20.253	0.124	0.124	0.000	0.000	0.000	0.000
135	A	144	THR	0	-0.008	-0.008	23.922	0.298	0.298	0.000	0.000	0.000	0.000
136	A	145	ALA	0	0.031	0.041	26.789	-0.197	-0.197	0.000	0.000	0.000	0.000
137	A	146	GLY	0	-0.002	0.004	30.153	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	147	ARG	1	0.891	0.943	30.957	-8.150	-8.150	0.000	0.000	0.000	0.000
139	A	148	ARG	1	0.844	0.904	25.511	-10.440	-10.440	0.000	0.000	0.000	0.000
140	A	149	GLY	0	0.057	0.039	25.545	-0.321	-0.321	0.000	0.000	0.000	0.000
141	A	150	VAL	0	-0.036	-0.031	24.379	0.564	0.564	0.000	0.000	0.000	0.000
142	A	151	ALA	0	0.071	0.013	25.683	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	152	ASN	0	0.026	0.016	26.643	-0.123	-0.123	0.000	0.000	0.000	0.000
144	A	153	THR	0	0.001	-0.001	23.884	-0.174	-0.174	0.000	0.000	0.000	0.000
145	A	154	VAL	0	0.005	0.017	24.285	-0.064	-0.064	0.000	0.000	0.000	0.000
146	A	155	LEU	0	-0.014	-0.018	26.750	-0.159	-0.159	0.000	0.000	0.000	0.000
147	A	156	ILE	0	0.003	0.004	29.544	-0.254	-0.254	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.789	-0.910	23.692	11.746	11.746	0.000	0.000	0.000	0.000
149	A	158	LYS	1	0.832	0.956	28.210	-8.942	-8.942	0.000	0.000	0.000	0.000
150	A	159	LEU	0	-0.052	-0.023	30.337	-0.210	-0.210	0.000	0.000	0.000	0.000
151	A	160	VAL	0	0.028	0.001	31.138	-0.207	-0.207	0.000	0.000	0.000	0.000
152	A	161	GLY	0	0.029	0.022	30.259	-0.086	-0.086	0.000	0.000	0.000	0.000
153	A	162	ALA	0	-0.046	-0.031	30.925	-0.126	-0.126	0.000	0.000	0.000	0.000
154	A	163	ALA	0	-0.023	-0.010	34.231	-0.207	-0.207	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.050	0.023	32.177	-0.183	-0.183	0.000	0.000	0.000	0.000
156	A	165	GLU	-1	-0.912	-0.960	32.738	8.790	8.790	0.000	0.000	0.000	0.000
157	A	166	ARG	1	0.787	0.877	34.577	-7.535	-7.535	0.000	0.000	0.000	0.000
158	A	167	GLY	0	-0.059	-0.029	37.195	-0.211	-0.211	0.000	0.000	0.000	0.000
159	A	168	ASP	-1	-0.846	-0.903	37.761	7.303	7.303	0.000	0.000	0.000	0.000
160	A	169	SER	0	0.027	0.004	37.258	0.207	0.207	0.000	0.000	0.000	0.000
161	A	170	LEU	0	0.048	0.020	32.379	0.023	0.023	0.000	0.000	0.000	0.000
162	A	171	ASP	-1	-0.830	-0.900	35.805	7.652	7.652	0.000	0.000	0.000	0.000
163	A	172	ALA	0	0.014	0.017	38.210	0.014	0.014	0.000	0.000	0.000	0.000
164	A	173	CYS	0	-0.033	-0.016	33.648	0.063	0.063	0.000	0.000	0.000	0.000
165	A	174	ALA	0	0.034	0.014	33.903	0.152	0.152	0.000	0.000	0.000	0.000
166	A	175	GLU	-1	-0.944	-0.977	34.920	7.236	7.236	0.000	0.000	0.000	0.000
167	A	176	LEU	0	-0.051	-0.013	35.899	-0.045	-0.045	0.000	0.000	0.000	0.000
168	A	177	GLY	0	0.024	-0.002	33.210	0.044	0.044	0.000	0.000	0.000	0.000
169	A	178	ARG	1	0.873	0.931	33.619	-8.257	-8.257	0.000	0.000	0.000	0.000
170	A	179	LYS	1	0.964	0.990	35.546	-7.139	-7.139	0.000	0.000	0.000	0.000
171	A	180	LEU	0	-0.021	-0.018	34.454	-0.067	-0.067	0.000	0.000	0.000	0.000
172	A	181	ASN	0	0.023	0.009	32.098	0.226	0.226	0.000	0.000	0.000	0.000
173	A	182	ASN	0	-0.041	-0.032	34.227	0.066	0.066	0.000	0.000	0.000	0.000
174	A	183	GLN	0	-0.077	-0.036	37.132	-0.367	-0.367	0.000	0.000	0.000	0.000
175	A	184	GLY	0	0.016	0.023	34.567	-0.074	-0.074	0.000	0.000	0.000	0.000
176	A	185	HIS	0	-0.051	-0.017	34.752	0.112	0.112	0.000	0.000	0.000	0.000
177	A	186	SER	0	0.005	-0.021	30.318	-0.074	-0.074	0.000	0.000	0.000	0.000
178	A	187	ILE	0	0.012	0.028	31.651	-0.029	-0.029	0.000	0.000	0.000	0.000
179	A	188	GLY	0	0.041	0.012	28.824	0.059	0.059	0.000	0.000	0.000	0.000
180	A	189	ILE	0	-0.046	-0.005	29.607	-0.190	-0.190	0.000	0.000	0.000	0.000
181	A	190	ALA	0	0.029	-0.003	26.338	0.289	0.289	0.000	0.000	0.000	0.000
182	A	191	LEU	0	0.002	-0.006	28.173	-0.289	-0.289	0.000	0.000	0.000	0.000
183	A	192	GLY	0	0.027	0.013	26.144	-0.123	-0.123	0.000	0.000	0.000	0.000
184	A	193	ALA	0	-0.034	0.000	22.202	0.172	0.172	0.000	0.000	0.000	0.000
185	A	194	CYS	0	-0.030	0.003	17.851	0.123	0.123	0.000	0.000	0.000	0.000
186	A	195	THR	0	-0.092	-0.048	13.704	0.309	0.309	0.000	0.000	0.000	0.000
187	A	203	SER	0	0.007	0.002	19.123	-0.275	-0.275	0.000	0.000	0.000	0.000
188	A	204	PHE	0	-0.019	-0.030	20.718	-0.436	-0.436	0.000	0.000	0.000	0.000
189	A	205	THR	0	-0.049	-0.030	24.537	0.127	0.127	0.000	0.000	0.000	0.000
190	A	206	LEU	0	-0.008	0.004	27.397	-0.236	-0.236	0.000	0.000	0.000	0.000
191	A	207	ALA	0	-0.002	0.004	30.366	0.103	0.103	0.000	0.000	0.000	0.000
192	A	208	ASP	-1	-0.894	-0.964	32.951	9.294	9.294	0.000	0.000	0.000	0.000
193	A	209	ASN	0	-0.090	-0.050	34.349	-0.160	-0.160	0.000	0.000	0.000	0.000
194	A	210	GLU	-1	-0.868	-0.904	33.459	8.741	8.741	0.000	0.000	0.000	0.000
195	A	211	MET	0	-0.041	-0.018	31.767	0.360	0.360	0.000	0.000	0.000	0.000
196	A	212	GLU	-1	-0.792	-0.896	28.188	9.857	9.857	0.000	0.000	0.000	0.000
197	A	213	PHE	0	-0.015	-0.020	30.764	0.171	0.171	0.000	0.000	0.000	0.000
198	A	214	GLY	0	0.063	0.017	31.587	-0.101	-0.101	0.000	0.000	0.000	0.000
199	A	215	VAL	0	-0.040	0.004	25.263	0.041	0.041	0.000	0.000	0.000	0.000
200	A	216	GLY	0	0.017	0.027	24.845	-0.146	-0.146	0.000	0.000	0.000	0.000
201	A	217	ILE	0	0.025	-0.013	20.272	0.167	0.167	0.000	0.000	0.000	0.000
202	A	218	HIS	1	0.839	0.947	18.087	-13.586	-13.586	0.000	0.000	0.000	0.000
203	A	219	GLY	0	0.015	0.016	19.954	0.313	0.313	0.000	0.000	0.000	0.000
204	A	220	GLU	-1	-0.862	-0.943	22.176	12.291	12.291	0.000	0.000	0.000	0.000
205	A	221	PRO	0	-0.001	-0.011	24.588	-0.110	-0.110	0.000	0.000	0.000	0.000
206	A	222	GLY	0	-0.012	-0.014	27.947	0.019	0.019	0.000	0.000	0.000	0.000
207	A	223	ILE	0	-0.109	-0.059	30.643	-0.116	-0.116	0.000	0.000	0.000	0.000
208	A	224	ASP	-1	-0.833	-0.866	34.247	7.981	7.981	0.000	0.000	0.000	0.000
209	A	225	ARG	1	0.887	0.971	28.677	-9.808	-9.808	0.000	0.000	0.000	0.000
210	A	226	ARG	1	0.780	0.828	34.510	-8.258	-8.258	0.000	0.000	0.000	0.000
211	A	227	PRO	0	-0.012	-0.016	36.296	0.174	0.174	0.000	0.000	0.000	0.000
212	A	228	PHE	0	0.033	0.025	35.349	-0.037	-0.037	0.000	0.000	0.000	0.000
213	A	229	SER	0	-0.069	-0.023	37.520	-0.144	-0.144	0.000	0.000	0.000	0.000
214	A	230	SER	0	0.003	-0.066	39.776	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	231	LEU	0	0.040	0.018	34.711	0.038	0.038	0.000	0.000	0.000	0.000
216	A	232	ASP	-1	-0.872	-0.951	38.256	7.410	7.410	0.000	0.000	0.000	0.000
217	A	233	GLN	0	0.004	0.032	41.219	0.036	0.036	0.000	0.000	0.000	0.000
218	A	234	THR	0	0.069	0.042	34.871	0.022	0.022	0.000	0.000	0.000	0.000
219	A	235	VAL	0	0.003	-0.002	36.563	0.057	0.057	0.000	0.000	0.000	0.000
220	A	236	ASP	-1	-0.841	-0.899	38.369	7.025	7.025	0.000	0.000	0.000	0.000
221	A	237	GLU	-1	-0.807	-0.892	38.396	7.762	7.762	0.000	0.000	0.000	0.000
222	A	238	MET	0	-0.036	-0.004	32.499	0.030	0.030	0.000	0.000	0.000	0.000
223	A	239	PHE	0	-0.011	-0.024	37.439	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	240	ASP	-1	-0.835	-0.918	39.837	6.874	6.874	0.000	0.000	0.000	0.000
225	A	241	THR	0	-0.034	-0.025	37.089	-0.088	-0.088	0.000	0.000	0.000	0.000
226	A	242	LEU	0	-0.053	-0.022	35.035	0.037	0.037	0.000	0.000	0.000	0.000
227	A	243	LEU	0	-0.027	-0.008	38.823	-0.078	-0.078	0.000	0.000	0.000	0.000
228	A	244	VAL	0	-0.038	-0.013	42.073	-0.097	-0.097	0.000	0.000	0.000	0.000
229	A	245	ASN	0	-0.061	-0.037	36.844	-0.251	-0.251	0.000	0.000	0.000	0.000
230	A	246	GLY	0	0.023	0.019	39.218	0.121	0.121	0.000	0.000	0.000	0.000
231	A	247	SER	0	-0.046	-0.020	40.334	0.061	0.061	0.000	0.000	0.000	0.000
232	A	248	TYR	0	-0.001	-0.014	34.278	0.087	0.087	0.000	0.000	0.000	0.000
233	A	249	HIS	0	0.006	0.017	40.174	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	250	ARG	1	0.723	0.834	34.525	-8.088	-8.088	0.000	0.000	0.000	0.000
235	A	251	THR	0	0.020	0.001	36.642	-0.189	-0.189	0.000	0.000	0.000	0.000
236	A	252	LEU	0	-0.037	-0.002	32.162	0.211	0.211	0.000	0.000	0.000	0.000
237	A	253	ARG	1	0.888	0.927	30.502	-9.302	-9.302	0.000	0.000	0.000	0.000
238	A	254	PHE	0	-0.033	-0.028	32.397	0.268	0.268	0.000	0.000	0.000	0.000
239	A	255	TRP	0	0.010	0.015	31.684	-0.130	-0.130	0.000	0.000	0.000	0.000
240	A	256	ASP	-1	-0.861	-0.928	33.712	7.376	7.376	0.000	0.000	0.000	0.000
241	A	257	TYR	0	-0.034	-0.053	35.119	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	258	GLN	0	-0.029	-0.012	36.837	-0.033	-0.033	0.000	0.000	0.000	0.000
243	A	259	GLN	0	-0.077	-0.040	40.319	-0.309	-0.309	0.000	0.000	0.000	0.000
244	A	260	GLY	0	-0.007	0.021	36.773	-0.038	-0.038	0.000	0.000	0.000	0.000
245	A	261	SER	0	-0.059	-0.030	36.013	-0.026	-0.026	0.000	0.000	0.000	0.000
246	A	262	TRP	0	-0.041	-0.006	29.047	-0.033	-0.033	0.000	0.000	0.000	0.000
247	A	263	GLN	0	0.017	0.022	35.521	-0.188	-0.188	0.000	0.000	0.000	0.000
248	A	264	GLU	-1	-0.955	-0.992	36.658	8.096	8.096	0.000	0.000	0.000	0.000
249	A	265	GLU	-1	-0.947	-0.972	37.938	7.093	7.093	0.000	0.000	0.000	0.000
250	A	266	GLN	0	-0.059	-0.024	38.759	0.052	0.052	0.000	0.000	0.000	0.000
251	A	267	GLN	0	0.042	0.026	37.705	-0.039	-0.039	0.000	0.000	0.000	0.000
252	A	268	THR	0	-0.032	-0.031	40.183	0.063	0.063	0.000	0.000	0.000	0.000
253	A	269	LYS	1	0.845	0.943	35.075	-8.287	-8.287	0.000	0.000	0.000	0.000
254	A	270	GLN	0	0.001	-0.005	40.993	-0.133	-0.133	0.000	0.000	0.000	0.000
255	A	271	PRO	0	0.017	0.007	42.032	0.168	0.168	0.000	0.000	0.000	0.000
256	A	272	LEU	0	-0.041	-0.011	39.287	-0.097	-0.097	0.000	0.000	0.000	0.000
257	A	273	GLN	0	-0.024	-0.022	43.397	-0.115	-0.115	0.000	0.000	0.000	0.000
258	A	274	SER	0	0.007	0.003	47.041	0.033	0.033	0.000	0.000	0.000	0.000
259	A	275	GLY	0	-0.013	-0.008	49.401	-0.076	-0.076	0.000	0.000	0.000	0.000
260	A	276	ASP	-1	-0.846	-0.915	44.316	6.651	6.651	0.000	0.000	0.000	0.000
261	A	277	ARG	1	0.834	0.895	44.420	-6.538	-6.538	0.000	0.000	0.000	0.000
262	A	278	VAL	0	-0.009	-0.013	39.525	0.087	0.087	0.000	0.000	0.000	0.000
263	A	279	ILE	0	-0.015	0.005	34.883	-0.069	-0.069	0.000	0.000	0.000	0.000
264	A	280	ALA	0	-0.001	-0.007	35.894	0.072	0.072	0.000	0.000	0.000	0.000
265	A	281	LEU	0	0.003	0.001	27.989	0.045	0.045	0.000	0.000	0.000	0.000
266	A	282	VAL	0	-0.025	-0.013	31.652	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	283	ASN	0	0.018	-0.008	24.480	0.276	0.276	0.000	0.000	0.000	0.000
268	A	284	ASN	0	0.021	0.006	24.495	-0.111	-0.111	0.000	0.000	0.000	0.000
269	A	285	LEU	0	-0.002	-0.015	23.334	0.317	0.317	0.000	0.000	0.000	0.000
270	A	286	GLY	0	0.056	0.024	21.149	0.587	0.587	0.000	0.000	0.000	0.000
271	A	287	ALA	0	-0.042	-0.007	22.013	0.174	0.174	0.000	0.000	0.000	0.000
272	A	288	THR	0	-0.061	-0.032	23.820	-0.419	-0.419	0.000	0.000	0.000	0.000
273	A	289	PRO	0	0.012	0.006	27.308	0.145	0.145	0.000	0.000	0.000	0.000
274	A	290	LEU	0	0.045	0.005	28.869	-0.237	-0.237	0.000	0.000	0.000	0.000
275	A	291	SER	0	-0.006	-0.014	30.501	-0.182	-0.182	0.000	0.000	0.000	0.000
276	A	292	GLU	-1	-0.911	-0.963	32.088	9.232	9.232	0.000	0.000	0.000	0.000
277	A	293	LEU	0	0.015	0.007	28.834	-0.196	-0.196	0.000	0.000	0.000	0.000
278	A	294	TYR	0	0.015	0.007	33.070	-0.230	-0.230	0.000	0.000	0.000	0.000
279	A	295	GLY	0	-0.005	0.012	36.306	-0.266	-0.266	0.000	0.000	0.000	0.000
280	A	296	VAL	0	0.016	0.009	33.809	-0.236	-0.236	0.000	0.000	0.000	0.000
281	A	297	TYR	0	0.003	-0.004	36.304	-0.181	-0.181	0.000	0.000	0.000	0.000
282	A	298	ASN	0	-0.012	-0.008	37.855	-0.263	-0.263	0.000	0.000	0.000	0.000
283	A	299	ARG	1	0.834	0.925	40.227	-7.150	-7.150	0.000	0.000	0.000	0.000
284	A	300	LEU	0	0.055	0.004	36.648	-0.162	-0.162	0.000	0.000	0.000	0.000
285	A	301	THR	0	-0.010	0.000	40.516	-0.179	-0.179	0.000	0.000	0.000	0.000
286	A	302	THR	0	-0.027	-0.001	42.994	-0.210	-0.210	0.000	0.000	0.000	0.000
287	A	303	ARG	1	0.782	0.881	42.976	-7.034	-7.034	0.000	0.000	0.000	0.000
288	A	304	CYS	0	-0.001	0.008	41.638	-0.063	-0.063	0.000	0.000	0.000	0.000
289	A	305	GLN	0	0.001	0.012	44.617	-0.020	-0.020	0.000	0.000	0.000	0.000
290	A	306	GLN	0	-0.070	-0.040	47.927	-0.102	-0.102	0.000	0.000	0.000	0.000
291	A	307	ALA	0	-0.035	-0.003	46.300	-0.115	-0.115	0.000	0.000	0.000	0.000
292	A	308	GLY	0	0.000	0.000	48.405	-0.034	-0.034	0.000	0.000	0.000	0.000
293	A	309	LEU	0	-0.011	0.000	42.630	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	310	THR	0	-0.012	-0.006	45.663	-0.048	-0.048	0.000	0.000	0.000	0.000
295	A	311	ILE	0	-0.006	-0.016	39.647	0.099	0.099	0.000	0.000	0.000	0.000
296	A	312	GLU	-1	-0.868	-0.904	41.638	6.623	6.623	0.000	0.000	0.000	0.000
297	A	313	ARG	1	0.758	0.869	37.400	-7.375	-7.375	0.000	0.000	0.000	0.000
298	A	314	ASN	0	-0.033	-0.021	35.859	0.138	0.138	0.000	0.000	0.000	0.000
299	A	315	LEU	0	0.023	0.027	29.085	0.029	0.029	0.000	0.000	0.000	0.000
300	A	316	ILE	0	0.008	0.000	31.293	-0.031	-0.031	0.000	0.000	0.000	0.000
301	A	317	GLY	0	-0.001	-0.006	27.909	0.044	0.044	0.000	0.000	0.000	0.000
302	A	318	ALA	0	-0.010	0.005	22.502	-0.109	-0.109	0.000	0.000	0.000	0.000
303	A	319	TYR	0	0.026	0.012	23.066	0.312	0.312	0.000	0.000	0.000	0.000
304	A	320	CYS	0	0.016	0.011	21.540	0.227	0.227	0.000	0.000	0.000	0.000
305	A	321	THR	0	-0.059	-0.004	18.618	-0.265	-0.265	0.000	0.000	0.000	0.000
306	A	322	SER	0	-0.021	-0.025	18.483	0.177	0.177	0.000	0.000	0.000	0.000
307	A	323	LEU	0	0.009	-0.011	12.669	0.118	0.118	0.000	0.000	0.000	0.000
308	A	324	ASP	-1	-0.820	-0.906	16.723	16.174	16.174	0.000	0.000	0.000	0.000
309	A	325	MET	0	-0.015	0.010	19.105	-0.738	-0.738	0.000	0.000	0.000	0.000
310	A	326	THR	0	-0.003	0.009	21.846	-0.248	-0.248	0.000	0.000	0.000	0.000
311	A	327	GLY	0	0.065	0.020	25.348	-0.355	-0.355	0.000	0.000	0.000	0.000
312	A	328	PHE	0	-0.013	0.003	26.933	0.198	0.198	0.000	0.000	0.000	0.000
313	A	329	SER	0	0.028	0.007	28.151	0.048	0.048	0.000	0.000	0.000	0.000
314	A	330	ILE	0	-0.038	-0.011	29.834	-0.046	-0.046	0.000	0.000	0.000	0.000
315	A	331	THR	0	0.026	0.005	30.679	0.115	0.115	0.000	0.000	0.000	0.000
316	A	332	LEU	0	-0.036	-0.011	33.024	-0.083	-0.083	0.000	0.000	0.000	0.000
317	A	333	LEU	0	0.041	0.017	33.910	0.016	0.016	0.000	0.000	0.000	0.000
318	A	334	LYS	1	0.898	0.968	36.940	-6.828	-6.828	0.000	0.000	0.000	0.000
319	A	335	VAL	0	-0.046	-0.028	38.499	0.098	0.098	0.000	0.000	0.000	0.000
320	A	336	ASP	-1	-0.874	-0.925	41.314	6.721	6.721	0.000	0.000	0.000	0.000
321	A	337	ASP	-1	-0.833	-0.930	43.133	6.524	6.524	0.000	0.000	0.000	0.000
322	A	338	GLU	-1	-0.936	-0.963	43.134	6.618	6.618	0.000	0.000	0.000	0.000
323	A	339	THR	0	-0.017	-0.044	37.954	0.189	0.189	0.000	0.000	0.000	0.000
324	A	340	LEU	0	-0.020	-0.014	38.984	0.229	0.229	0.000	0.000	0.000	0.000
325	A	341	ALA	0	0.010	0.016	40.270	0.109	0.109	0.000	0.000	0.000	0.000
326	A	342	LEU	0	-0.019	-0.007	36.731	0.098	0.098	0.000	0.000	0.000	0.000
327	A	343	TRP	0	-0.003	-0.015	31.889	0.331	0.331	0.000	0.000	0.000	0.000
328	A	344	ASP	-1	-0.796	-0.910	35.978	7.699	7.699	0.000	0.000	0.000	0.000
329	A	345	ALA	0	-0.067	-0.014	36.421	0.024	0.024	0.000	0.000	0.000	0.000
330	A	346	PRO	0	-0.068	-0.054	35.058	0.146	0.146	0.000	0.000	0.000	0.000
331	A	347	VAL	0	0.023	0.031	28.905	0.061	0.061	0.000	0.000	0.000	0.000
332	A	348	HIS	1	0.776	0.878	29.052	-9.476	-9.476	0.000	0.000	0.000	0.000
333	A	349	THR	0	0.014	0.020	24.038	0.281	0.281	0.000	0.000	0.000	0.000
334	A	350	PRO	0	-0.012	-0.005	20.440	-0.246	-0.246	0.000	0.000	0.000	0.000
335	A	351	ALA	0	-0.003	0.010	22.314	-0.046	-0.046	0.000	0.000	0.000	0.000
336	A	352	LEU	0	-0.029	-0.004	24.122	-0.394	-0.394	0.000	0.000	0.000	0.000
337	A	353	ASN	0	0.050	0.024	27.672	-0.029	-0.029	0.000	0.000	0.000	0.000
338	A	354	TRP	0	-0.012	-0.001	30.111	-0.067	-0.067	0.000	0.000	0.000	0.000
339	A	355	GLY	0	0.050	0.039	33.874	0.001	0.001	0.000	0.000	0.000	0.000
340	A	356	LYS	1	0.986	0.986	35.902	-7.049	-7.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ASP)