FMO DATABASE

FMODB ID: 377VL

Calculation Name: 5VPR-A-Xray372

Preferred Name:

Target Type:

Ligand Name: (2s)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid

ligand 3-letter code: LLP

PDB ID: 5VPR

Chain ID: A

ChEMBL ID:

UniProt ID: A0A077

Base Structure: X-ray

Registration Date: 2023-09-27

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	370
LigandCharge	LLP=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6124487.406158
FMO2-HF: Nuclear repulsion	5978368.838787
FMO2-HF: Total energy	-146118.567371
FMO2-MP2: Total energy	-146543.041925

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:1:MET)

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

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.
-3.018	-1.179	-0.023	-0.696	-1.119	0.002

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.049 / q_NPA : -0.029

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	3	ASP	-1	-0.827	-0.921	3.828	-1.413	0.220	-0.021	-0.658	-0.954	0.002
4	A	4	ILE	0	0.009	0.002	6.140	0.266	0.266	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.015	-0.006	9.586	0.170	0.170	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.868	-0.915	7.558	-0.799	-0.799	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.005	0.022	7.348	0.167	0.167	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.868	0.911	10.667	0.511	0.511	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.077	-0.041	12.209	0.093	0.093	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.010	0.000	9.252	0.151	0.151	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.021	-0.008	13.394	0.036	0.036	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.024	0.017	17.716	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.007	-0.001	20.959	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.019	-0.012	17.314	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.051	-0.020	20.100	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.954	-0.957	23.127	-0.115	-0.115	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.859	0.920	26.328	0.122	0.122	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.035	0.007	29.044	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.050	-0.024	31.362	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.002	-0.001	33.409	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.861	0.931	29.607	0.101	0.101	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.834	-0.904	24.403	-0.153	-0.153	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.009	0.006	24.110	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.019	0.017	22.800	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.046	-0.035	22.280	0.020	0.020	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.021	0.002	21.465	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.723	-0.868	24.027	-0.134	-0.134	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.030	0.031	21.104	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.001	0.008	23.355	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.093	-0.034	25.389	0.012	0.012	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.018	-0.059	25.257	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.035	0.033	19.848	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.032	0.012	19.932	0.021	0.021	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.831	0.908	19.060	0.192	0.192	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.032	0.035	14.577	0.013	0.013	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.880	0.895	15.281	0.211	0.211	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.012	0.010	11.770	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.021	0.010	16.073	0.027	0.027	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.026	-0.017	18.386	0.028	0.028	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.794	-0.877	18.682	-0.141	-0.141	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.020	0.005	19.216	0.020	0.020	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.036	-0.021	21.036	0.017	0.017	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.024	-0.009	24.070	0.011	0.011	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.016	-0.002	21.005	0.020	0.020	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.016	0.006	24.848	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.029	-0.041	26.504	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.947	-0.963	28.220	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.048	-0.008	26.509	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.016	-0.025	24.735	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.004	0.008	29.846	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.023	-0.013	31.922	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.004	0.006	33.536	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.061	0.046	30.962	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	HIS	0	-0.008	-0.011	31.594	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.862	0.919	35.550	0.053	0.053	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.016	0.013	37.720	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.065	0.022	37.984	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	HIS	0	0.003	0.009	37.464	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.071	0.016	33.293	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.065	0.040	32.240	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.036	-0.021	32.421	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.031	-0.007	32.803	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.049	0.025	27.546	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.012	0.009	28.131	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.050	-0.055	28.532	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.928	-0.948	25.702	-0.051	-0.051	0.000	0.000	0.000	0.000
67	A	67	MET	0	0.029	0.022	23.438	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.038	0.004	23.826	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.832	-0.930	25.254	-0.082	-0.082	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.914	-0.959	21.087	-0.091	-0.091	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.058	-0.032	20.641	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.732	0.835	21.331	0.070	0.070	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.956	0.973	21.605	0.072	0.072	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.797	0.899	16.501	0.207	0.207	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.048	0.020	18.024	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.061	-0.030	20.230	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.951	0.963	16.581	0.155	0.155	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.012	0.025	14.254	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.022	-0.009	17.324	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.004	0.001	19.547	0.015	0.015	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.026	0.023	20.906	0.013	0.013	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.973	0.996	23.790	0.040	0.040	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.080	-0.043	26.104	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.819	-0.910	25.653	-0.072	-0.072	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.014	-0.023	26.648	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.815	-0.906	28.309	-0.063	-0.063	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.030	-0.011	24.231	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.008	0.001	27.384	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.004	-0.003	24.286	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.042	-0.027	28.853	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.895	0.928	29.559	0.078	0.078	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.083	0.059	29.118	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.043	-0.080	28.369	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.003	-0.001	30.485	0.008	0.008	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.896	-0.956	33.179	-0.085	-0.085	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.017	0.017	32.300	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.013	0.005	33.308	0.005	0.005	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.049	-0.034	35.540	0.009	0.009	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.034	0.002	34.501	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.027	0.014	35.245	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.003	0.005	38.179	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.052	-0.042	40.991	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.011	0.016	40.460	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	MET	0	0.016	0.013	40.842	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.036	-0.014	43.479	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.858	-0.929	46.856	-0.034	-0.034	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.056	-0.018	43.261	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.039	-0.001	44.819	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.821	0.881	48.653	0.035	0.035	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.864	0.913	52.125	0.029	0.029	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.800	-0.899	53.782	-0.031	-0.031	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.830	-0.875	48.509	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.899	-0.972	47.534	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.007	0.002	42.227	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.001	0.001	40.555	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.020	0.020	39.066	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.031	-0.031	35.426	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.063	0.003	36.841	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.067	-0.041	37.386	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.738	-0.825	35.013	-0.078	-0.078	0.000	0.000	0.000	0.000
121	A	121	HIS	0	-0.020	-0.022	32.256	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	HIS	0	-0.016	-0.005	31.823	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.005	0.007	34.731	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.008	-0.003	34.311	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.039	0.028	38.092	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.012	0.005	40.643	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.022	0.017	38.999	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	TRP	0	0.100	0.039	36.787	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.004	0.004	42.920	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.030	-0.017	45.312	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.033	-0.017	43.311	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	CYS	0	-0.047	-0.013	46.233	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.051	-0.012	48.782	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.849	0.944	44.749	0.049	0.049	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.025	-0.021	48.754	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.014	-0.006	51.744	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.027	0.002	48.746	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.814	0.895	50.335	0.034	0.034	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.044	-0.001	43.482	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.858	0.946	45.222	0.041	0.041	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.007	0.002	41.256	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.008	-0.007	37.770	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.007	0.004	40.012	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.016	-0.004	35.767	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.035	-0.014	36.722	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.881	-0.939	38.042	-0.063	-0.063	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.880	-0.912	33.792	-0.074	-0.074	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.004	-0.022	33.191	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.045	-0.043	31.348	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.004	-0.001	33.595	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.024	0.013	35.719	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.013	-0.017	34.234	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.868	-0.935	38.018	-0.045	-0.045	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.030	0.000	40.687	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.019	-0.019	38.004	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.882	-0.933	41.878	-0.039	-0.039	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.923	-0.973	44.065	-0.036	-0.036	0.000	0.000	0.000	0.000
158	A	158	TRP	0	-0.108	-0.058	43.143	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.077	-0.016	40.862	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.062	0.023	45.489	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.890	-0.950	46.933	-0.031	-0.031	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.902	0.951	48.976	0.030	0.030	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.000	0.007	43.018	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.905	0.952	44.210	0.036	0.036	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.029	-0.004	38.291	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.008	0.006	37.206	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.065	-0.053	35.770	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.040	0.010	32.202	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.018	0.009	30.499	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	GLN	0	0.083	0.033	23.762	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.002	-0.004	23.440	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.037	-0.005	26.866	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.071	0.021	27.946	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.010	0.002	28.978	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.005	-0.020	29.414	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.063	0.037	25.495	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.033	-0.003	25.122	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.004	0.003	22.595	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.037	-0.025	25.983	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.039	0.025	27.943	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.026	-0.005	27.818	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.834	-0.914	26.541	-0.074	-0.074	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-1.001	-1.013	29.833	-0.050	-0.050	0.000	0.000	0.000	0.000
184	A	184	ILE	0	-0.021	-0.011	32.615	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.048	0.025	30.187	0.004	0.004	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.957	0.986	31.112	0.053	0.053	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.863	0.934	35.367	0.049	0.049	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.004	-0.008	37.159	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.781	0.887	33.533	0.055	0.055	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.051	-0.012	38.614	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.828	0.912	40.995	0.039	0.039	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.026	-0.020	41.452	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.012	-0.003	42.168	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.034	-0.006	40.648	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	PHE	0	-0.017	-0.013	37.834	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.019	-0.005	33.208	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	PHE	0	-0.033	-0.028	32.644	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.026	0.010	28.265	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.785	-0.866	29.411	-0.118	-0.118	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.065	0.012	25.601	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.027	0.001	24.385	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.058	-0.028	23.915	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.006	-0.007	22.429	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.035	0.016	20.149	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.045	-0.028	18.052	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	206	HIS	1	0.753	0.856	16.766	0.234	0.234	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.001	-0.006	16.073	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.966	-0.969	14.249	-0.181	-0.181	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.043	-0.027	16.927	0.019	0.019	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.757	-0.885	19.392	-0.095	-0.095	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.011	-0.018	21.468	0.010	0.010	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.086	-0.041	23.749	0.018	0.018	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.053	-0.024	22.630	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	MET	0	-0.024	0.001	24.477	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.789	-0.875	26.876	-0.048	-0.048	0.000	0.000	0.000	0.000
216	A	216	CYS	0	-0.027	0.011	27.822	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.796	-0.901	30.746	-0.053	-0.053	0.000	0.000	0.000	0.000
218	A	218	PHE	0	-0.008	-0.018	31.396	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.030	0.012	23.430	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.012	0.009	27.954	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.001	-0.004	21.236	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.011	-0.012	25.080	0.009	0.009	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.044	0.008	22.391	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	224	HIS	0	-0.072	0.009	22.008	-0.030	-0.030	0.000	0.000	0.000	0.000
225	A	225	LLP	-1	-0.726	-0.851	22.997	-0.127	-0.127	0.000	0.000	0.000	0.000
226	A	226	MET	0	-0.038	-0.008	17.463	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.043	0.015	15.496	-0.028	-0.028	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.056	0.026	18.576	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.013	0.002	20.881	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.035	0.005	24.345	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.032	0.020	27.598	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.044	-0.024	25.098	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.050	0.021	26.028	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.034	0.011	23.452	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.029	-0.014	26.773	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	TYR	0	0.016	0.004	26.469	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.034	-0.004	28.510	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.829	0.925	31.290	0.055	0.055	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.042	0.006	32.298	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	SER	0	-0.021	-0.013	34.153	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.006	0.013	35.599	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.025	0.009	32.599	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-1.023	-1.019	36.976	-0.038	-0.038	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.065	-0.033	39.721	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.036	-0.006	38.130	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.037	-0.015	41.814	0.000	0.000	0.000	0.000	0.000	0.000
247	A	268	LEU	0	-0.030	-0.007	34.322	0.000	0.000	0.000	0.000	0.000	0.000
248	A	269	PRO	0	0.035	0.021	30.779	0.003	0.003	0.000	0.000	0.000	0.000
249	A	270	PHE	0	0.043	-0.006	33.009	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	271	ARG	1	0.897	0.963	36.018	0.044	0.044	0.000	0.000	0.000	0.000
251	A	272	PHE	0	-0.003	-0.005	35.058	0.001	0.001	0.000	0.000	0.000	0.000
252	A	273	GLU	-1	-0.789	-0.857	30.874	-0.084	-0.084	0.000	0.000	0.000	0.000
253	A	274	ALA	0	-0.006	0.006	35.635	0.003	0.003	0.000	0.000	0.000	0.000
254	A	275	GLY	0	-0.011	-0.012	37.813	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	276	THR	0	-0.034	-0.026	35.273	0.000	0.000	0.000	0.000	0.000	0.000
256	A	277	PRO	0	0.020	0.019	31.412	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	278	ASN	0	0.022	0.002	29.023	0.005	0.005	0.000	0.000	0.000	0.000
258	A	279	ILE	0	0.024	0.016	28.586	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	280	ALA	0	0.055	0.037	26.744	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	281	GLY	0	0.004	-0.005	25.093	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	282	ASN	0	0.010	-0.023	24.260	-0.017	-0.017	0.000	0.000	0.000	0.000
262	A	283	ILE	0	0.031	0.014	22.114	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	284	ALA	0	-0.024	-0.010	20.728	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	285	ILE	0	-0.012	-0.007	19.613	-0.027	-0.027	0.000	0.000	0.000	0.000
265	A	286	GLY	0	0.041	0.021	18.750	-0.019	-0.019	0.000	0.000	0.000	0.000
266	A	287	THR	0	-0.049	-0.019	15.908	-0.021	-0.021	0.000	0.000	0.000	0.000
267	A	288	ALA	0	0.000	-0.007	14.898	-0.048	-0.048	0.000	0.000	0.000	0.000
268	A	289	VAL	0	-0.004	0.008	14.621	-0.048	-0.048	0.000	0.000	0.000	0.000
269	A	290	ASP	-1	-0.801	-0.885	12.254	-0.346	-0.346	0.000	0.000	0.000	0.000
270	A	291	PHE	0	-0.049	-0.035	10.402	-0.126	-0.126	0.000	0.000	0.000	0.000
271	A	292	MET	0	-0.022	-0.005	9.728	-0.142	-0.142	0.000	0.000	0.000	0.000
272	A	293	GLU	-1	-0.907	-0.962	9.464	-0.488	-0.488	0.000	0.000	0.000	0.000
273	A	294	LYS	1	0.798	0.902	6.036	0.642	0.642	0.000	0.000	0.000	0.000
274	A	295	VAL	0	-0.059	-0.021	4.874	-0.750	-0.703	-0.001	-0.003	-0.042	0.000
275	A	296	GLY	0	0.063	0.040	5.683	-0.181	-0.181	0.000	0.000	0.000	0.000
276	A	297	ARG	1	0.913	0.944	7.561	0.386	0.386	0.000	0.000	0.000	0.000
277	A	298	SER	0	0.015	0.007	8.922	0.019	0.019	0.000	0.000	0.000	0.000
278	A	299	ASN	0	0.002	-0.004	4.042	-0.380	-0.221	-0.001	-0.035	-0.123	0.000
279	A	300	ILE	0	0.019	0.010	7.796	-0.099	-0.099	0.000	0.000	0.000	0.000
280	A	301	ALA	0	0.024	0.022	11.033	0.023	0.023	0.000	0.000	0.000	0.000
281	A	302	ALA	0	-0.025	-0.011	8.910	0.014	0.014	0.000	0.000	0.000	0.000
282	A	303	HIS	0	-0.008	-0.008	9.271	-0.040	-0.040	0.000	0.000	0.000	0.000
283	A	304	GLU	-1	-0.813	-0.896	10.959	-0.319	-0.319	0.000	0.000	0.000	0.000
284	A	305	HIS	0	-0.037	-0.011	14.156	0.023	0.023	0.000	0.000	0.000	0.000
285	A	306	ALA	0	0.044	0.015	12.986	0.028	0.028	0.000	0.000	0.000	0.000
286	A	307	LEU	0	-0.041	-0.018	14.413	0.034	0.034	0.000	0.000	0.000	0.000
287	A	308	LEU	0	-0.039	-0.013	16.662	0.029	0.029	0.000	0.000	0.000	0.000
288	A	309	GLU	-1	-0.837	-0.898	18.168	-0.138	-0.138	0.000	0.000	0.000	0.000
289	A	310	TYR	0	-0.102	-0.082	18.082	0.020	0.020	0.000	0.000	0.000	0.000
290	A	311	ALA	0	0.021	-0.002	20.017	0.017	0.017	0.000	0.000	0.000	0.000
291	A	312	GLN	0	0.030	0.032	22.402	0.011	0.011	0.000	0.000	0.000	0.000
292	A	313	ARG	1	0.879	0.918	19.764	0.170	0.170	0.000	0.000	0.000	0.000
293	A	314	LYS	1	0.946	0.973	23.063	0.149	0.149	0.000	0.000	0.000	0.000
294	A	315	LEU	0	-0.033	-0.024	25.749	0.010	0.010	0.000	0.000	0.000	0.000
295	A	316	LEU	0	-0.010	-0.011	27.939	0.008	0.008	0.000	0.000	0.000	0.000
296	A	317	GLU	-1	-0.989	-0.974	27.529	-0.101	-0.101	0.000	0.000	0.000	0.000
297	A	318	ILE	0	-0.126	-0.055	30.489	0.006	0.006	0.000	0.000	0.000	0.000
298	A	319	GLU	-1	-0.855	-0.931	33.111	-0.063	-0.063	0.000	0.000	0.000	0.000
299	A	320	GLY	0	0.001	0.005	36.549	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	321	LEU	0	-0.089	-0.042	30.626	0.001	0.001	0.000	0.000	0.000	0.000
301	A	322	LYS	1	0.844	0.939	34.065	0.077	0.077	0.000	0.000	0.000	0.000
302	A	323	VAL	0	0.053	0.008	27.895	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	324	TYR	0	-0.016	-0.013	31.246	0.004	0.004	0.000	0.000	0.000	0.000
304	A	325	GLY	0	0.053	0.022	30.070	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	326	GLU	-1	-0.955	-0.960	28.508	-0.096	-0.096	0.000	0.000	0.000	0.000
306	A	327	LYS	1	0.874	0.916	27.447	0.067	0.067	0.000	0.000	0.000	0.000
307	A	328	ALA	0	-0.044	-0.012	28.005	0.003	0.003	0.000	0.000	0.000	0.000
308	A	329	ASN	0	0.041	0.016	22.372	-0.015	-0.015	0.000	0.000	0.000	0.000
309	A	330	ARG	1	0.816	0.888	22.977	0.139	0.139	0.000	0.000	0.000	0.000
310	A	331	ALA	0	0.019	0.008	20.328	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	332	GLY	0	0.023	0.015	19.694	0.002	0.002	0.000	0.000	0.000	0.000
312	A	333	VAL	0	0.005	0.006	20.482	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	334	VAL	0	0.010	0.011	23.340	0.008	0.008	0.000	0.000	0.000	0.000
314	A	335	SER	0	0.015	0.000	25.820	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	336	PHE	0	0.021	0.005	28.378	0.005	0.005	0.000	0.000	0.000	0.000
316	A	337	ASN	0	0.072	0.038	31.955	0.000	0.000	0.000	0.000	0.000	0.000
317	A	338	LEU	0	0.034	0.015	34.623	0.000	0.000	0.000	0.000	0.000	0.000
318	A	339	SER	0	-0.049	-0.025	37.162	0.002	0.002	0.000	0.000	0.000	0.000
319	A	340	GLY	0	0.030	0.018	40.191	0.002	0.002	0.000	0.000	0.000	0.000
320	A	341	ILE	0	-0.030	-0.010	39.617	0.002	0.002	0.000	0.000	0.000	0.000
321	A	342	GLY	0	0.017	0.019	40.828	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	343	ILE	0	-0.018	-0.007	41.421	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	344	ALA	0	0.073	0.039	36.410	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	345	SER	0	0.024	-0.002	37.113	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	346	ASP	-1	-0.887	-0.944	38.515	-0.070	-0.070	0.000	0.000	0.000	0.000
326	A	347	VAL	0	0.004	-0.008	34.083	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	348	GLY	0	0.025	0.012	33.974	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	349	MET	0	-0.028	-0.012	34.609	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	350	ILE	0	0.001	-0.005	35.478	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	351	LEU	0	-0.011	-0.012	30.373	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	352	ASP	-1	-0.766	-0.858	31.801	-0.112	-0.112	0.000	0.000	0.000	0.000
332	A	353	LYS	1	0.747	0.864	33.019	0.091	0.091	0.000	0.000	0.000	0.000
333	A	354	LEU	0	-0.097	-0.057	31.060	0.004	0.004	0.000	0.000	0.000	0.000
334	A	355	GLY	0	0.012	0.009	29.229	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	356	ILE	0	-0.035	-0.002	26.752	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	357	ALA	0	0.003	0.009	27.243	0.010	0.010	0.000	0.000	0.000	0.000
337	A	358	VAL	0	-0.013	-0.011	27.111	-0.012	-0.012	0.000	0.000	0.000	0.000
338	A	359	ARG	1	0.835	0.911	29.148	0.132	0.132	0.000	0.000	0.000	0.000
339	A	360	THR	0	0.002	0.008	31.473	0.002	0.002	0.000	0.000	0.000	0.000
340	A	376	GLY	0	0.007	-0.006	39.020	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	377	THR	0	-0.064	-0.029	33.880	0.000	0.000	0.000	0.000	0.000	0.000
342	A	378	VAL	0	0.020	0.001	30.558	0.000	0.000	0.000	0.000	0.000	0.000
343	A	379	ARG	1	0.870	0.950	27.674	0.140	0.140	0.000	0.000	0.000	0.000
344	A	380	ALA	0	0.030	0.020	24.779	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	381	SER	0	-0.032	-0.018	23.115	0.001	0.001	0.000	0.000	0.000	0.000
346	A	382	PHE	0	0.003	0.004	17.934	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	383	ALA	0	0.000	0.004	17.340	0.015	0.015	0.000	0.000	0.000	0.000
348	A	384	VAL	0	0.039	0.009	10.834	-0.013	-0.013	0.000	0.000	0.000	0.000
349	A	385	TYR	0	-0.031	-0.054	12.915	-0.064	-0.064	0.000	0.000	0.000	0.000
350	A	386	ASN	0	-0.038	-0.016	14.810	0.027	0.027	0.000	0.000	0.000	0.000
351	A	387	THR	0	-0.003	-0.030	14.582	-0.054	-0.054	0.000	0.000	0.000	0.000
352	A	388	PHE	0	0.038	0.000	12.400	0.036	0.036	0.000	0.000	0.000	0.000
353	A	389	GLU	-1	-0.839	-0.889	17.060	-0.287	-0.287	0.000	0.000	0.000	0.000
354	A	390	GLU	-1	-0.787	-0.894	19.118	-0.276	-0.276	0.000	0.000	0.000	0.000
355	A	391	ILE	0	-0.014	0.011	18.440	0.024	0.024	0.000	0.000	0.000	0.000
356	A	392	ASP	-1	-0.827	-0.879	21.852	-0.169	-0.169	0.000	0.000	0.000	0.000
357	A	393	ILE	0	-0.020	-0.004	23.469	0.020	0.020	0.000	0.000	0.000	0.000
358	A	394	LEU	0	-0.004	0.000	24.803	0.015	0.015	0.000	0.000	0.000	0.000
359	A	395	THR	0	-0.002	-0.012	25.266	0.015	0.015	0.000	0.000	0.000	0.000
360	A	396	GLU	-1	-0.932	-0.977	27.789	-0.097	-0.097	0.000	0.000	0.000	0.000
361	A	397	GLY	0	-0.019	-0.010	29.352	0.010	0.010	0.000	0.000	0.000	0.000
362	A	398	VAL	0	0.011	0.000	30.194	0.009	0.009	0.000	0.000	0.000	0.000
363	A	399	LYS	1	0.950	0.983	30.218	0.109	0.109	0.000	0.000	0.000	0.000
364	A	400	LYS	1	0.889	0.950	33.829	0.092	0.092	0.000	0.000	0.000	0.000
365	A	401	ALA	0	0.016	0.002	35.121	0.006	0.006	0.000	0.000	0.000	0.000
366	A	402	GLN	0	0.033	0.018	36.629	0.004	0.004	0.000	0.000	0.000	0.000
367	A	403	LYS	1	0.915	0.962	37.340	0.075	0.075	0.000	0.000	0.000	0.000
368	A	404	MET	0	-0.096	-0.049	39.052	0.002	0.002	0.000	0.000	0.000	0.000
369	A	405	LEU	0	-0.014	-0.006	39.499	0.003	0.003	0.000	0.000	0.000	0.000
370	A	406	ALA	0	-0.048	0.005	42.784	0.004	0.004	0.000	0.000	0.000	0.000

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