FMO DATABASE

FMODB ID: 729VK

Calculation Name: 5JJC-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: 5JJC

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F6

Base Structure: X-ray

Registration Date: 2023-09-20

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	331
LigandResidueName
LigandFragmentNumber	0
LigandCharge	LLP=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4920710.016861
FMO2-HF: Nuclear repulsion	4797159.781632
FMO2-HF: Total energy	-123550.235229
FMO2-MP2: Total energy	-123915.377583

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.
-1.655	0.305	-0.035	-0.903	-1.022	0

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 : -0.044 / q_NPA : -0.043

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].
3	A	3	ASN	0	0.058	0.019	3.802	-1.532	0.428	-0.035	-0.903	-1.022
4	A	4	SER	0	-0.058	-0.011	6.815	0.368	0.368	0.000	0.000	0.000
5	A	5	VAL	0	0.058	0.023	8.469	0.054	0.054	0.000	0.000	0.000
6	A	6	LEU	0	-0.006	-0.007	10.476	0.106	0.106	0.000	0.000	0.000
7	A	7	ASP	-1	-0.837	-0.917	7.268	-1.244	-1.244	0.000	0.000	0.000
8	A	8	THR	0	-0.104	-0.060	8.062	0.161	0.161	0.000	0.000	0.000
9	A	9	ILE	0	-0.042	-0.015	10.168	0.035	0.035	0.000	0.000	0.000
10	A	10	GLY	0	-0.013	-0.005	12.922	-0.035	-0.035	0.000	0.000	0.000
11	A	11	ASN	0	-0.018	-0.033	11.301	0.046	0.046	0.000	0.000	0.000
12	A	12	THR	0	-0.025	-0.002	13.713	0.059	0.059	0.000	0.000	0.000
13	A	13	PRO	0	0.034	0.019	15.619	-0.023	-0.023	0.000	0.000	0.000
14	A	14	LEU	0	-0.001	-0.003	17.862	-0.020	-0.020	0.000	0.000	0.000
15	A	15	ILE	0	0.003	-0.004	21.257	0.014	0.014	0.000	0.000	0.000
16	A	16	ARG	1	0.809	0.913	23.656	-0.095	-0.095	0.000	0.000	0.000
17	A	17	LEU	0	0.008	0.003	27.063	0.003	0.003	0.000	0.000	0.000
18	A	18	SER	0	-0.024	-0.005	29.956	-0.006	-0.006	0.000	0.000	0.000
19	A	19	LYS	1	0.991	1.004	32.386	-0.056	-0.056	0.000	0.000	0.000
20	A	20	ALA	0	-0.015	-0.015	33.285	-0.005	-0.005	0.000	0.000	0.000
21	A	21	SER	0	0.018	0.006	31.862	-0.004	-0.004	0.000	0.000	0.000
22	A	22	GLU	-1	-0.873	-0.942	34.526	0.066	0.066	0.000	0.000	0.000
23	A	23	LEU	0	-0.102	-0.038	37.428	-0.004	-0.004	0.000	0.000	0.000
24	A	24	THR	0	-0.063	-0.046	36.691	-0.003	-0.003	0.000	0.000	0.000
25	A	25	GLY	0	0.013	0.021	38.515	-0.003	-0.003	0.000	0.000	0.000
26	A	26	CYS	0	-0.074	0.007	34.606	-0.002	-0.002	0.000	0.000	0.000
27	A	27	ASP	-1	-0.824	-0.893	29.921	0.077	0.077	0.000	0.000	0.000
28	A	28	ILE	0	-0.029	-0.034	30.638	-0.003	-0.003	0.000	0.000	0.000
29	A	29	TYR	0	0.026	0.008	24.993	0.006	0.006	0.000	0.000	0.000
30	A	30	GLY	0	0.010	-0.007	25.960	-0.011	-0.011	0.000	0.000	0.000
31	A	31	LYS	1	0.808	0.899	18.228	-0.079	-0.079	0.000	0.000	0.000
32	A	32	ALA	0	0.038	0.017	19.344	-0.013	-0.013	0.000	0.000	0.000
33	A	33	GLU	-1	-0.724	-0.838	19.151	0.087	0.087	0.000	0.000	0.000
34	A	34	PHE	0	-0.008	-0.006	20.112	-0.005	-0.005	0.000	0.000	0.000
35	A	35	LEU	0	-0.065	-0.035	15.966	0.004	0.004	0.000	0.000	0.000
36	A	36	ASN	0	0.002	0.025	15.285	0.055	0.055	0.000	0.000	0.000
37	A	37	PRO	0	-0.007	0.011	13.324	-0.004	-0.004	0.000	0.000	0.000
38	A	38	GLY	0	-0.004	-0.017	15.395	-0.016	-0.016	0.000	0.000	0.000
39	A	39	GLN	0	-0.133	-0.079	18.505	-0.011	-0.011	0.000	0.000	0.000
40	A	40	SER	0	-0.007	-0.013	20.379	-0.008	-0.008	0.000	0.000	0.000
41	A	41	VAL	0	0.072	0.036	20.802	-0.001	-0.001	0.000	0.000	0.000
42	A	42	LLP	-2	-1.561	-1.682	22.058	-0.009	-0.009	0.000	0.000	0.000
43	A	43	ASP	-1	-0.741	-0.865	17.603	0.007	0.007	0.000	0.000	0.000
44	A	44	ARG	1	0.729	0.829	17.432	-0.058	-0.058	0.000	0.000	0.000
45	A	45	ALA	0	0.056	0.021	19.936	-0.020	-0.020	0.000	0.000	0.000
46	A	46	ALA	0	-0.031	-0.007	21.132	-0.012	-0.012	0.000	0.000	0.000
47	A	47	LEU	0	0.023	0.010	15.434	-0.019	-0.019	0.000	0.000	0.000
48	A	48	TYR	0	-0.033	-0.042	18.479	-0.024	-0.024	0.000	0.000	0.000
49	A	49	ILE	0	-0.032	-0.015	21.670	-0.005	-0.005	0.000	0.000	0.000
50	A	50	ILE	0	0.000	0.001	21.341	-0.002	-0.002	0.000	0.000	0.000
51	A	51	ARG	1	0.905	0.946	14.663	0.327	0.327	0.000	0.000	0.000
52	A	52	ASP	-1	-0.881	-0.926	21.569	-0.105	-0.105	0.000	0.000	0.000
53	A	53	ALA	0	0.022	0.004	24.935	0.002	0.002	0.000	0.000	0.000
54	A	54	GLU	-1	-0.789	-0.826	20.298	-0.244	-0.244	0.000	0.000	0.000
55	A	55	LYS	1	0.930	0.970	21.260	0.168	0.168	0.000	0.000	0.000
56	A	56	ARG	1	0.824	0.912	25.115	0.099	0.099	0.000	0.000	0.000
57	A	57	GLY	0	0.006	0.015	27.294	0.008	0.008	0.000	0.000	0.000
58	A	58	LEU	0	-0.066	-0.042	28.620	0.006	0.006	0.000	0.000	0.000
59	A	59	LEU	0	-0.032	-0.008	24.882	0.007	0.007	0.000	0.000	0.000
60	A	60	ARG	1	0.882	0.965	25.131	0.108	0.108	0.000	0.000	0.000
61	A	61	PRO	0	0.049	0.012	22.370	0.009	0.009	0.000	0.000	0.000
62	A	62	GLY	0	-0.001	0.002	24.576	0.010	0.010	0.000	0.000	0.000
63	A	63	GLY	0	-0.010	-0.004	26.732	0.013	0.013	0.000	0.000	0.000
64	A	64	VAL	0	-0.045	-0.020	27.151	-0.004	-0.004	0.000	0.000	0.000
65	A	65	ILE	0	0.024	0.007	24.306	0.003	0.003	0.000	0.000	0.000
66	A	66	VAL	0	0.010	0.001	28.417	0.005	0.005	0.000	0.000	0.000
67	A	67	GLU	-1	-0.771	-0.912	29.384	-0.046	-0.046	0.000	0.000	0.000
68	A	68	GLY	0	0.005	0.030	31.630	0.002	0.002	0.000	0.000	0.000
69	A	69	THR	0	-0.055	-0.045	29.702	0.003	0.003	0.000	0.000	0.000
70	A	70	ALA	0	0.059	0.012	32.544	0.000	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.037	0.000	29.908	0.004	0.004	0.000	0.000	0.000
72	A	72	ASN	0	-0.002	-0.012	25.930	-0.005	-0.005	0.000	0.000	0.000
73	A	73	THR	0	-0.037	-0.050	25.052	0.000	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.054	0.033	25.505	-0.009	-0.009	0.000	0.000	0.000
75	A	75	ILE	0	-0.018	0.002	22.015	-0.010	-0.010	0.000	0.000	0.000
76	A	76	GLY	0	0.044	0.031	20.865	-0.006	-0.006	0.000	0.000	0.000
77	A	77	LEU	0	-0.019	-0.025	20.732	-0.017	-0.017	0.000	0.000	0.000
78	A	78	THR	0	0.002	-0.002	22.254	-0.018	-0.018	0.000	0.000	0.000
79	A	79	MET	0	-0.010	0.015	16.226	-0.010	-0.010	0.000	0.000	0.000
80	A	80	VAL	0	0.004	-0.002	17.399	-0.029	-0.029	0.000	0.000	0.000
81	A	81	ALA	0	0.003	-0.006	18.444	-0.030	-0.030	0.000	0.000	0.000
82	A	82	LYS	1	0.892	0.961	19.117	0.093	0.093	0.000	0.000	0.000
83	A	83	ALA	0	-0.032	-0.011	14.347	-0.021	-0.021	0.000	0.000	0.000
84	A	84	LEU	0	-0.045	-0.019	15.845	-0.056	-0.056	0.000	0.000	0.000
85	A	85	GLY	0	-0.005	0.019	18.167	-0.001	-0.001	0.000	0.000	0.000
86	A	86	TYR	0	-0.113	-0.131	21.090	0.020	0.020	0.000	0.000	0.000
87	A	87	ARG	1	0.812	0.891	23.564	0.095	0.095	0.000	0.000	0.000
88	A	88	THR	0	0.008	-0.007	24.915	-0.002	-0.002	0.000	0.000	0.000
89	A	89	ALA	0	0.019	0.024	27.680	0.003	0.003	0.000	0.000	0.000
90	A	90	ILE	0	-0.021	-0.017	27.709	0.002	0.002	0.000	0.000	0.000
91	A	91	VAL	0	-0.004	-0.001	31.600	0.003	0.003	0.000	0.000	0.000
92	A	92	ILE	0	0.002	-0.005	32.043	0.001	0.001	0.000	0.000	0.000
93	A	93	PRO	0	-0.011	-0.015	35.407	0.000	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.897	-0.946	37.578	-0.011	-0.011	0.000	0.000	0.000
95	A	95	THR	0	-0.061	-0.029	39.502	0.001	0.001	0.000	0.000	0.000
96	A	96	ALA	0	-0.035	-0.004	34.125	0.003	0.003	0.000	0.000	0.000
97	A	97	SER	0	0.037	0.014	32.164	-0.001	-0.001	0.000	0.000	0.000
98	A	98	GLN	0	-0.014	-0.020	33.250	-0.004	-0.004	0.000	0.000	0.000
99	A	99	GLU	-1	-0.778	-0.891	29.514	0.019	0.019	0.000	0.000	0.000
100	A	100	LYS	1	0.850	0.940	28.458	-0.015	-0.015	0.000	0.000	0.000
101	A	101	LYS	1	0.795	0.897	28.910	0.002	0.002	0.000	0.000	0.000
102	A	102	ASP	-1	-0.865	-0.931	29.588	-0.004	-0.004	0.000	0.000	0.000
103	A	103	ALA	0	-0.016	-0.009	24.792	-0.004	-0.004	0.000	0.000	0.000
104	A	104	LEU	0	-0.029	-0.014	25.262	-0.007	-0.007	0.000	0.000	0.000
105	A	105	ARG	1	0.933	0.970	26.857	0.012	0.012	0.000	0.000	0.000
106	A	106	LEU	0	-0.018	-0.002	24.215	-0.007	-0.007	0.000	0.000	0.000
107	A	107	LEU	0	-0.029	-0.011	19.903	-0.008	-0.008	0.000	0.000	0.000
108	A	108	GLY	0	-0.016	-0.002	23.095	-0.016	-0.016	0.000	0.000	0.000
109	A	109	ALA	0	-0.061	-0.027	25.805	-0.007	-0.007	0.000	0.000	0.000
110	A	110	GLU	-1	-0.969	-0.970	27.605	-0.056	-0.056	0.000	0.000	0.000
111	A	111	LEU	0	-0.056	-0.030	31.029	0.001	0.001	0.000	0.000	0.000
112	A	112	ILE	0	0.015	-0.006	32.969	0.001	0.001	0.000	0.000	0.000
113	A	113	GLU	-1	-0.837	-0.928	36.351	-0.014	-0.014	0.000	0.000	0.000
114	A	114	VAL	0	-0.030	-0.014	38.250	-0.001	-0.001	0.000	0.000	0.000
115	A	115	PRO	0	0.050	0.026	41.024	0.002	0.002	0.000	0.000	0.000
116	A	116	ALA	0	0.005	0.013	42.102	-0.001	-0.001	0.000	0.000	0.000
117	A	117	ALA	0	0.013	-0.007	43.007	0.000	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.040	0.023	43.481	0.000	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.085	0.030	40.157	-0.001	-0.001	0.000	0.000	0.000
120	A	120	ARG	1	1.006	0.994	44.094	0.008	0.008	0.000	0.000	0.000
121	A	121	ASN	0	0.016	0.019	46.611	-0.002	-0.002	0.000	0.000	0.000
122	A	122	PRO	0	0.051	0.016	45.399	-0.001	-0.001	0.000	0.000	0.000
123	A	123	ASN	0	0.027	0.009	44.277	-0.004	-0.004	0.000	0.000	0.000
124	A	124	ASN	0	-0.007	0.010	40.553	-0.002	-0.002	0.000	0.000	0.000
125	A	125	ALA	0	0.078	0.034	37.132	-0.002	-0.002	0.000	0.000	0.000
126	A	126	VAL	0	0.028	0.027	35.919	-0.003	-0.003	0.000	0.000	0.000
127	A	127	ARG	1	0.860	0.933	37.776	0.019	0.019	0.000	0.000	0.000
128	A	128	LEU	0	-0.025	-0.006	39.925	-0.002	-0.002	0.000	0.000	0.000
129	A	129	SER	0	0.000	-0.010	34.965	-0.003	-0.003	0.000	0.000	0.000
130	A	130	GLY	0	0.062	0.026	36.667	-0.004	-0.004	0.000	0.000	0.000
131	A	131	ARG	1	0.883	0.926	38.020	0.028	0.028	0.000	0.000	0.000
132	A	132	LEU	0	-0.012	0.007	35.856	-0.001	-0.001	0.000	0.000	0.000
133	A	133	ALA	0	0.028	0.011	34.794	-0.003	-0.003	0.000	0.000	0.000
134	A	134	GLU	-1	-0.949	-0.964	36.207	-0.047	-0.047	0.000	0.000	0.000
135	A	135	GLN	0	-0.081	-0.056	39.287	-0.002	-0.002	0.000	0.000	0.000
136	A	136	LEU	0	0.027	-0.001	34.234	-0.001	-0.001	0.000	0.000	0.000
137	A	137	ALA	0	-0.001	0.006	35.901	-0.004	-0.004	0.000	0.000	0.000
138	A	138	LYS	1	0.874	0.942	36.897	0.045	0.045	0.000	0.000	0.000
139	A	139	THR	0	-0.017	-0.016	38.145	0.002	0.002	0.000	0.000	0.000
140	A	140	GLU	-1	-0.820	-0.887	33.015	-0.086	-0.086	0.000	0.000	0.000
141	A	141	PRO	0	0.002	0.016	33.525	-0.002	-0.002	0.000	0.000	0.000
142	A	142	ASN	0	-0.045	-0.032	28.790	-0.005	-0.005	0.000	0.000	0.000
143	A	143	GLY	0	0.023	0.014	29.476	-0.008	-0.008	0.000	0.000	0.000
144	A	144	ALA	0	0.021	0.003	30.917	-0.002	-0.002	0.000	0.000	0.000
145	A	145	ILE	0	-0.018	0.005	27.175	0.004	0.004	0.000	0.000	0.000
146	A	146	TRP	0	-0.013	-0.004	31.219	0.002	0.002	0.000	0.000	0.000
147	A	147	ALA	0	-0.001	0.000	28.274	-0.002	-0.002	0.000	0.000	0.000
148	A	148	ASN	0	0.013	0.004	29.750	0.004	0.004	0.000	0.000	0.000
149	A	149	GLN	0	0.081	0.061	29.228	0.004	0.004	0.000	0.000	0.000
150	A	150	PHE	0	-0.041	-0.029	30.473	0.002	0.002	0.000	0.000	0.000
151	A	151	ASP	-1	-0.785	-0.894	33.561	-0.026	-0.026	0.000	0.000	0.000
152	A	152	ASN	0	0.001	0.022	28.830	-0.001	-0.001	0.000	0.000	0.000
153	A	153	THR	0	0.010	-0.007	29.831	-0.001	-0.001	0.000	0.000	0.000
154	A	154	VAL	0	0.029	0.022	25.325	0.002	0.002	0.000	0.000	0.000
155	A	155	ASN	0	-0.080	-0.048	25.072	-0.001	-0.001	0.000	0.000	0.000
156	A	156	ARG	1	0.981	0.993	25.519	0.035	0.035	0.000	0.000	0.000
157	A	157	GLN	0	-0.105	-0.057	24.025	0.005	0.005	0.000	0.000	0.000
158	A	158	ALA	0	0.053	0.027	21.285	-0.002	-0.002	0.000	0.000	0.000
159	A	159	HIS	0	0.010	0.059	21.391	0.006	0.006	0.000	0.000	0.000
160	A	160	ILE	0	-0.003	0.021	23.525	0.007	0.007	0.000	0.000	0.000
161	A	161	GLU	-1	-0.844	-0.900	20.469	-0.099	-0.099	0.000	0.000	0.000
162	A	162	THR	0	-0.051	-0.026	17.307	0.002	0.002	0.000	0.000	0.000
163	A	163	THR	0	-0.012	-0.045	19.078	0.013	0.013	0.000	0.000	0.000
164	A	164	ALA	0	0.032	0.022	20.969	0.013	0.013	0.000	0.000	0.000
165	A	165	GLN	0	-0.011	-0.005	19.491	0.013	0.013	0.000	0.000	0.000
166	A	166	GLU	-1	-0.749	-0.849	16.282	0.060	0.060	0.000	0.000	0.000
167	A	167	ILE	0	0.002	0.019	18.945	0.016	0.016	0.000	0.000	0.000
168	A	168	TRP	0	0.034	0.015	22.230	0.006	0.006	0.000	0.000	0.000
169	A	169	ARG	1	0.804	0.897	14.449	-0.068	-0.068	0.000	0.000	0.000
170	A	170	ASP	-1	-0.866	-0.934	17.615	0.131	0.131	0.000	0.000	0.000
171	A	171	THR	0	-0.098	-0.046	20.367	0.006	0.006	0.000	0.000	0.000
172	A	172	SER	0	-0.038	-0.023	22.768	0.000	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.900	-0.954	24.294	0.033	0.033	0.000	0.000	0.000
174	A	174	GLN	0	-0.075	-0.041	27.015	-0.003	-0.003	0.000	0.000	0.000
175	A	175	ILE	0	-0.054	-0.015	27.145	0.000	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.795	-0.907	29.224	0.034	0.034	0.000	0.000	0.000
177	A	177	GLY	0	-0.022	-0.015	31.794	-0.005	-0.005	0.000	0.000	0.000
178	A	178	PHE	0	-0.001	0.003	26.392	0.004	0.004	0.000	0.000	0.000
179	A	179	VAL	0	0.028	0.018	30.768	-0.005	-0.005	0.000	0.000	0.000
180	A	180	ALA	0	-0.025	0.003	29.573	0.005	0.005	0.000	0.000	0.000
181	A	181	ALA	0	0.036	0.035	31.618	-0.004	-0.004	0.000	0.000	0.000
182	A	182	VAL	0	0.003	0.000	31.887	-0.001	-0.001	0.000	0.000	0.000
183	A	183	GLY	0	0.004	0.005	32.302	0.001	0.001	0.000	0.000	0.000
184	A	184	SER	0	-0.094	-0.086	30.016	-0.004	-0.004	0.000	0.000	0.000
185	A	185	GLY	0	0.018	-0.004	31.751	-0.003	-0.003	0.000	0.000	0.000
186	A	186	GLY	0	0.002	0.002	28.366	0.000	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.007	-0.045	25.782	0.001	0.001	0.000	0.000	0.000
188	A	188	LEU	0	-0.013	0.003	27.447	0.001	0.001	0.000	0.000	0.000
189	A	189	ALA	0	0.026	0.012	30.437	0.001	0.001	0.000	0.000	0.000
190	A	190	GLY	0	0.008	-0.012	27.421	-0.002	-0.002	0.000	0.000	0.000
191	A	191	THR	0	-0.005	-0.026	25.409	-0.001	-0.001	0.000	0.000	0.000
192	A	192	ALA	0	-0.002	-0.001	27.018	0.002	0.002	0.000	0.000	0.000
193	A	193	ILE	0	-0.024	-0.005	29.079	0.000	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.048	0.019	26.135	-0.001	-0.001	0.000	0.000	0.000
195	A	195	LEU	0	-0.018	-0.014	25.793	0.002	0.002	0.000	0.000	0.000
196	A	196	LYS	1	0.852	0.924	28.267	-0.004	-0.004	0.000	0.000	0.000
197	A	197	GLU	-1	-0.972	-0.977	28.289	-0.028	-0.028	0.000	0.000	0.000
198	A	198	ARG	1	0.844	0.941	22.584	0.003	0.003	0.000	0.000	0.000
199	A	199	ASN	0	0.046	0.012	28.987	0.000	0.000	0.000	0.000	0.000
200	A	200	HIS	0	0.034	0.032	31.992	0.001	0.001	0.000	0.000	0.000
201	A	201	ASN	0	-0.120	-0.069	34.987	0.001	0.001	0.000	0.000	0.000
202	A	202	ILE	0	0.024	0.029	29.619	0.002	0.002	0.000	0.000	0.000
203	A	203	LYS	1	0.875	0.946	33.906	-0.018	-0.018	0.000	0.000	0.000
204	A	204	ILE	0	-0.016	-0.016	31.700	0.002	0.002	0.000	0.000	0.000
205	A	205	ALA	0	-0.002	0.004	34.512	-0.002	-0.002	0.000	0.000	0.000
206	A	206	LEU	0	-0.005	-0.002	34.739	0.000	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.029	-0.010	35.149	0.001	0.001	0.000	0.000	0.000
208	A	208	ASP	-1	-0.809	-0.934	36.416	0.006	0.006	0.000	0.000	0.000
209	A	209	PRO	0	-0.003	0.017	37.538	0.001	0.001	0.000	0.000	0.000
210	A	210	HIS	0	0.059	0.008	40.227	-0.002	-0.002	0.000	0.000	0.000
211	A	211	GLY	0	-0.005	0.007	42.660	0.000	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.064	-0.015	40.386	-0.002	-0.002	0.000	0.000	0.000
213	A	213	ALA	0	-0.017	-0.022	42.303	0.000	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.003	0.002	37.957	-0.001	-0.001	0.000	0.000	0.000
215	A	215	HIS	0	0.076	0.057	42.075	0.000	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.012	0.034	43.323	0.000	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.016	0.028	43.079	-0.001	-0.001	0.000	0.000	0.000
218	A	218	TYR	0	0.029	-0.007	39.091	0.000	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.069	-0.043	44.339	0.000	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.080	-0.067	47.055	0.000	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.000	0.006	48.253	-0.001	-0.001	0.000	0.000	0.000
222	A	222	GLU	-1	-0.978	-0.989	49.310	-0.003	-0.003	0.000	0.000	0.000
223	A	223	LEU	0	-0.081	-0.035	43.758	0.001	0.001	0.000	0.000	0.000
224	A	224	LYS	1	0.914	0.971	47.417	-0.002	-0.002	0.000	0.000	0.000
225	A	225	ALA	0	0.000	0.003	45.711	0.001	0.001	0.000	0.000	0.000
226	A	226	GLU	-1	-0.952	-0.987	47.406	0.003	0.003	0.000	0.000	0.000
227	A	227	GLY	0	-0.020	-0.006	47.380	0.001	0.001	0.000	0.000	0.000
228	A	228	ASP	-1	-0.947	-0.990	44.265	0.004	0.004	0.000	0.000	0.000
229	A	229	SER	0	-0.028	-0.026	40.023	0.002	0.002	0.000	0.000	0.000
230	A	230	ILE	0	-0.051	-0.035	38.948	-0.002	-0.002	0.000	0.000	0.000
231	A	231	THR	0	-0.085	-0.047	35.547	0.001	0.001	0.000	0.000	0.000
232	A	232	GLU	-1	-0.852	-0.946	33.497	0.009	0.009	0.000	0.000	0.000
233	A	233	GLY	0	-0.064	-0.030	31.511	0.003	0.003	0.000	0.000	0.000
234	A	234	ILE	0	-0.005	-0.018	32.383	-0.002	-0.002	0.000	0.000	0.000
235	A	235	GLY	0	0.029	0.025	34.663	0.000	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.059	-0.024	36.213	-0.003	-0.003	0.000	0.000	0.000
237	A	237	GLY	0	0.033	-0.001	39.052	0.002	0.002	0.000	0.000	0.000
238	A	238	ARG	1	0.759	0.875	37.910	0.022	0.022	0.000	0.000	0.000
239	A	239	ILE	0	0.075	0.031	39.571	0.001	0.001	0.000	0.000	0.000
240	A	240	THR	0	-0.071	-0.033	34.861	-0.002	-0.002	0.000	0.000	0.000
241	A	241	ALA	0	0.089	0.033	35.090	0.001	0.001	0.000	0.000	0.000
242	A	242	ASN	0	-0.053	-0.042	30.546	-0.003	-0.003	0.000	0.000	0.000
243	A	243	LEU	0	-0.020	0.000	33.330	0.002	0.002	0.000	0.000	0.000
244	A	244	GLU	-1	-0.955	-0.968	35.921	-0.018	-0.018	0.000	0.000	0.000
245	A	245	GLY	0	-0.034	-0.017	36.469	-0.001	-0.001	0.000	0.000	0.000
246	A	246	PHE	0	-0.036	-0.013	34.349	0.002	0.002	0.000	0.000	0.000
247	A	247	THR	0	-0.029	-0.025	37.221	0.000	0.000	0.000	0.000	0.000
248	A	248	PRO	0	-0.071	-0.006	37.544	0.001	0.001	0.000	0.000	0.000
249	A	249	ASP	-1	-0.828	-0.919	37.588	0.009	0.009	0.000	0.000	0.000
250	A	250	PHE	0	-0.001	0.004	39.022	0.000	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.011	-0.024	39.398	-0.001	-0.001	0.000	0.000	0.000
252	A	252	TYR	0	-0.080	-0.071	38.262	0.001	0.001	0.000	0.000	0.000
253	A	253	GLN	0	0.001	0.011	40.588	-0.001	-0.001	0.000	0.000	0.000
254	A	254	ILE	0	-0.048	-0.030	38.364	0.001	0.001	0.000	0.000	0.000
255	A	255	PRO	0	0.011	0.007	41.476	-0.001	-0.001	0.000	0.000	0.000
256	A	256	ASP	-1	-0.695	-0.827	40.638	0.020	0.020	0.000	0.000	0.000
257	A	257	ALA	0	-0.036	-0.023	40.729	0.003	0.003	0.000	0.000	0.000
258	A	258	GLU	-1	-0.794	-0.877	40.244	0.029	0.029	0.000	0.000	0.000
259	A	259	ALA	0	0.022	0.014	36.763	0.003	0.003	0.000	0.000	0.000
260	A	260	LEU	0	-0.031	-0.040	36.970	0.003	0.003	0.000	0.000	0.000
261	A	261	ASP	-1	-0.959	-0.966	38.102	0.041	0.041	0.000	0.000	0.000
262	A	262	ILE	0	0.011	0.008	34.393	0.003	0.003	0.000	0.000	0.000
263	A	263	LEU	0	-0.023	-0.015	31.836	0.004	0.004	0.000	0.000	0.000
264	A	264	PHE	0	-0.057	-0.048	33.923	0.004	0.004	0.000	0.000	0.000
265	A	265	ALA	0	0.060	0.033	35.906	0.003	0.003	0.000	0.000	0.000
266	A	266	LEU	0	0.021	0.014	29.557	0.004	0.004	0.000	0.000	0.000
267	A	267	VAL	0	-0.055	-0.033	31.226	0.007	0.007	0.000	0.000	0.000
268	A	268	GLU	-1	-0.973	-0.998	32.186	0.057	0.057	0.000	0.000	0.000
269	A	269	GLU	-1	-0.931	-0.967	34.259	0.061	0.061	0.000	0.000	0.000
270	A	270	GLU	-1	-0.854	-0.943	29.597	0.087	0.087	0.000	0.000	0.000
271	A	271	GLY	0	-0.020	0.011	28.128	0.010	0.010	0.000	0.000	0.000
272	A	272	LEU	0	-0.037	-0.013	24.517	0.011	0.011	0.000	0.000	0.000
273	A	273	CYS	0	0.003	0.017	27.239	-0.012	-0.012	0.000	0.000	0.000
274	A	274	LEU	0	-0.005	0.000	25.719	0.003	0.003	0.000	0.000	0.000
275	A	275	GLY	0	0.061	0.022	28.473	-0.006	-0.006	0.000	0.000	0.000
276	A	276	GLY	0	0.027	-0.007	30.339	0.001	0.001	0.000	0.000	0.000
277	A	277	SER	0	-0.018	-0.037	29.740	0.002	0.002	0.000	0.000	0.000
278	A	278	SER	0	0.064	0.026	28.419	0.002	0.002	0.000	0.000	0.000
279	A	279	GLY	0	0.031	0.029	30.599	0.002	0.002	0.000	0.000	0.000
280	A	280	ILE	0	-0.014	-0.009	34.063	-0.001	-0.001	0.000	0.000	0.000
281	A	281	ASN	0	0.011	-0.005	29.126	-0.006	-0.006	0.000	0.000	0.000
282	A	282	ILE	0	0.015	0.012	29.962	0.000	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.014	0.008	33.181	0.000	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.004	-0.007	35.902	-0.002	-0.002	0.000	0.000	0.000
285	A	285	ALA	0	-0.003	-0.009	32.388	-0.001	-0.001	0.000	0.000	0.000
286	A	286	ILE	0	-0.003	0.000	34.420	0.000	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.789	0.876	37.224	-0.025	-0.025	0.000	0.000	0.000
288	A	288	LEU	0	0.052	0.033	34.211	-0.001	-0.001	0.000	0.000	0.000
289	A	289	ALA	0	0.028	0.000	35.907	-0.001	-0.001	0.000	0.000	0.000
290	A	290	LYS	1	0.899	0.947	37.596	-0.031	-0.031	0.000	0.000	0.000
291	A	291	ASP	-1	-0.854	-0.892	40.909	0.020	0.020	0.000	0.000	0.000
292	A	292	LEU	0	-0.082	-0.033	36.099	-0.001	-0.001	0.000	0.000	0.000
293	A	293	GLY	0	-0.007	0.005	40.226	-0.001	-0.001	0.000	0.000	0.000
294	A	294	PRO	0	-0.007	-0.004	39.293	0.002	0.002	0.000	0.000	0.000
295	A	295	GLY	0	-0.020	-0.021	37.043	-0.002	-0.002	0.000	0.000	0.000
296	A	296	HIS	1	0.837	0.906	35.042	-0.035	-0.035	0.000	0.000	0.000
297	A	297	THR	0	0.009	0.014	28.378	0.006	0.006	0.000	0.000	0.000
298	A	298	ILE	0	-0.037	-0.018	31.241	-0.005	-0.005	0.000	0.000	0.000
299	A	299	VAL	0	0.011	0.004	25.029	0.007	0.007	0.000	0.000	0.000
300	A	300	THR	0	0.008	-0.021	27.679	-0.008	-0.008	0.000	0.000	0.000
301	A	301	VAL	0	-0.027	-0.013	24.250	0.008	0.008	0.000	0.000	0.000
302	A	302	LEU	0	0.004	0.009	24.232	-0.005	-0.005	0.000	0.000	0.000
303	A	303	CYS	0	-0.041	-0.016	23.921	0.008	0.008	0.000	0.000	0.000
304	A	304	ASP	-1	-0.712	-0.843	24.065	0.038	0.038	0.000	0.000	0.000
305	A	305	TYR	0	0.050	0.030	20.594	0.004	0.004	0.000	0.000	0.000
306	A	306	GLY	0	0.018	-0.003	26.085	-0.010	-0.010	0.000	0.000	0.000
307	A	307	ASN	0	-0.025	-0.023	24.838	-0.013	-0.013	0.000	0.000	0.000
308	A	308	ARG	1	0.902	0.967	22.974	-0.042	-0.042	0.000	0.000	0.000
309	A	309	TYR	0	-0.063	-0.079	28.997	-0.011	-0.011	0.000	0.000	0.000
310	A	310	GLN	0	0.042	0.033	32.179	0.003	0.003	0.000	0.000	0.000
311	A	311	SER	0	-0.064	-0.047	33.972	-0.001	-0.001	0.000	0.000	0.000
312	A	312	LYS	1	0.905	0.948	36.545	-0.012	-0.012	0.000	0.000	0.000
313	A	313	LEU	0	0.044	0.024	33.430	0.000	0.000	0.000	0.000	0.000
314	A	314	PHE	0	0.014	0.020	32.566	0.002	0.002	0.000	0.000	0.000
315	A	315	ASN	0	0.031	0.022	37.138	-0.001	-0.001	0.000	0.000	0.000
316	A	316	PRO	0	0.050	0.018	39.999	-0.002	-0.002	0.000	0.000	0.000
317	A	317	ALA	0	-0.032	-0.013	43.328	-0.001	-0.001	0.000	0.000	0.000
318	A	318	PHE	0	0.016	0.001	41.189	-0.002	-0.002	0.000	0.000	0.000
319	A	319	LEU	0	-0.008	-0.004	39.907	-0.002	-0.002	0.000	0.000	0.000
320	A	320	ARG	1	0.982	0.987	43.973	-0.024	-0.024	0.000	0.000	0.000
321	A	321	GLY	0	-0.013	0.010	47.299	-0.001	-0.001	0.000	0.000	0.000
322	A	322	LYS	1	0.875	0.944	44.189	-0.012	-0.012	0.000	0.000	0.000
323	A	323	SER	0	-0.044	-0.012	47.202	0.000	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.014	-0.007	42.262	0.000	0.000	0.000	0.000	0.000
325	A	325	PRO	0	0.000	0.003	42.208	0.000	0.000	0.000	0.000	0.000
326	A	326	VAL	0	-0.011	-0.011	42.322	0.000	0.000	0.000	0.000	0.000
327	A	327	PRO	0	0.000	0.006	38.233	0.000	0.000	0.000	0.000	0.000
328	A	328	ARG	1	1.004	0.994	40.340	-0.035	-0.035	0.000	0.000	0.000
329	A	329	TRP	0	0.044	0.031	35.139	-0.002	-0.002	0.000	0.000	0.000
330	A	330	LEU	0	-0.068	-0.020	37.543	0.000	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-1.041	-1.012	41.313	0.033	0.033	0.000	0.000	0.000

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