FMO DATABASE

FMODB ID: 2JY3R

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	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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4924104.009937
FMO2-HF: Nuclear repulsion	4800553.174118
FMO2-HF: Total energy	-123550.835819
FMO2-MP2: Total energy	-123915.999185

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.
-3.291	-0.546	-0.039	-1.407	-1.3	0.004

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 : -0.010 / q_NPA : -0.006

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	ASN	0	0.046	0.020	3.802	-1.462	1.283	-0.039	-1.407	-1.300	0.004
4	A	4	SER	0	-0.063	-0.018	6.909	0.679	0.679	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.054	0.017	8.465	-0.245	-0.245	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.012	0.008	10.468	0.063	0.063	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.834	-0.915	7.044	-2.492	-2.492	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.093	-0.060	7.112	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.059	-0.022	9.287	0.244	0.244	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.006	0.007	12.405	-0.065	-0.065	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.020	-0.025	11.443	0.056	0.056	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.009	0.001	13.159	0.021	0.021	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.030	0.016	14.872	0.022	0.022	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.005	-0.006	17.238	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.002	-0.008	20.206	0.020	0.020	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.799	0.882	22.943	0.025	0.025	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.010	-0.009	26.412	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.033	-0.031	29.204	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.854	0.917	31.646	0.037	0.037	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.015	-0.016	32.531	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.011	-0.005	31.274	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.841	-0.918	33.896	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.095	-0.032	36.799	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.061	-0.054	36.151	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.022	0.028	38.050	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.081	0.001	34.290	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.776	-0.851	29.234	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.025	-0.017	30.053	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.012	-0.026	24.110	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.003	-0.010	25.251	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.799	0.897	17.708	0.350	0.350	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.042	0.018	18.538	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.729	-0.827	18.242	-0.433	-0.433	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.018	-0.010	19.137	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.063	-0.033	15.012	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.009	0.002	14.273	-0.119	-0.119	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.008	0.018	12.619	0.087	0.087	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.009	-0.003	14.691	0.052	0.052	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.091	-0.061	17.665	0.083	0.083	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.023	-0.024	19.480	0.051	0.051	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.048	0.032	19.872	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	42	LLP	0	0.092	0.204	21.324	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.736	-0.863	16.671	-0.513	-0.513	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.748	0.819	17.134	0.422	0.422	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.045	0.016	19.381	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.034	-0.012	20.492	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.040	0.017	15.115	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.016	-0.041	18.320	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.056	-0.029	21.403	0.023	0.023	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.007	0.000	21.270	0.023	0.023	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.912	0.940	14.824	0.753	0.753	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.828	-0.890	21.518	-0.286	-0.286	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.009	0.001	24.865	0.021	0.021	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.764	-0.847	20.308	-0.523	-0.523	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.870	0.940	22.028	0.407	0.407	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.796	0.887	25.234	0.279	0.279	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.017	0.020	27.481	0.020	0.020	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.061	-0.035	28.715	0.017	0.017	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.037	-0.011	25.279	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.871	0.946	25.291	0.221	0.221	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.049	0.011	22.343	0.010	0.010	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.012	0.011	24.671	0.025	0.025	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.001	0.003	26.734	0.021	0.021	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.042	-0.022	27.162	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.010	0.004	24.227	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.019	0.006	28.419	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.782	-0.910	28.925	-0.229	-0.229	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.011	0.031	31.374	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.081	-0.079	29.207	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.033	0.007	31.839	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.050	0.015	29.374	0.009	0.009	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.003	-0.023	25.005	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	73	THR	0	0.014	-0.011	24.411	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.061	0.037	25.040	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.023	0.006	21.715	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.030	0.021	20.387	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.012	-0.021	20.436	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.005	0.002	22.251	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.017	0.010	15.958	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.016	0.001	17.088	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.005	-0.004	18.448	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.844	0.932	18.998	0.304	0.304	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.040	-0.016	14.375	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.051	-0.023	15.859	-0.059	-0.059	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.004	0.023	18.180	0.028	0.028	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.105	-0.078	21.106	0.059	0.059	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.786	0.845	23.572	0.211	0.211	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.004	-0.021	25.151	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.019	0.024	27.681	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.034	-0.022	27.615	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.006	0.005	31.592	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.004	-0.010	31.669	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.011	-0.003	35.127	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.858	-0.933	37.212	-0.100	-0.100	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.031	-0.010	39.167	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.014	-0.001	33.653	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.003	-0.007	31.402	0.005	0.005	0.000	0.000	0.000	0.000
98	A	98	GLN	0	0.014	-0.007	32.850	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.756	-0.865	29.166	-0.118	-0.118	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.800	0.896	27.973	0.153	0.153	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.782	0.877	28.694	0.107	0.107	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.822	-0.915	29.870	-0.135	-0.135	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.009	-0.001	24.660	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.035	-0.017	25.250	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.875	0.939	26.850	0.131	0.131	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.014	0.002	24.318	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.032	-0.009	20.140	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.019	0.008	23.093	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.045	-0.011	25.805	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.953	-0.963	27.602	-0.163	-0.163	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.054	-0.028	30.895	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.027	0.000	32.964	0.011	0.011	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.816	-0.899	36.346	-0.127	-0.127	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.014	-0.010	38.217	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.047	0.030	40.749	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.019	0.002	41.588	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.030	0.004	42.409	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.042	0.027	42.800	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.084	0.028	39.242	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	ARG	1	1.011	0.999	43.352	0.090	0.090	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.020	0.026	46.018	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.053	0.014	44.840	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.015	0.009	43.932	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.022	0.000	39.905	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.081	0.035	36.793	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.014	0.019	35.444	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.872	0.932	37.246	0.106	0.106	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.017	-0.008	39.840	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.003	-0.003	34.764	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.059	0.025	36.533	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.861	0.913	37.755	0.117	0.117	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.002	0.012	35.929	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.032	0.013	34.775	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.887	-0.933	36.209	-0.128	-0.128	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.045	-0.029	39.291	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.047	0.009	34.314	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.018	-0.002	35.915	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.771	0.882	36.906	0.131	0.131	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.013	-0.013	38.271	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.796	-0.840	32.640	-0.197	-0.197	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.013	0.018	33.739	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.045	-0.021	28.914	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.025	0.013	29.548	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.019	0.006	30.928	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.012	0.003	27.412	0.008	0.008	0.000	0.000	0.000	0.000
146	A	146	TRP	0	-0.020	-0.003	31.200	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.002	-0.003	27.873	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.015	0.003	29.365	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLN	0	0.074	0.046	28.684	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.038	-0.026	29.910	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.765	-0.849	33.010	-0.151	-0.151	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.020	0.035	28.519	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.020	-0.002	29.491	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.032	0.025	25.176	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.094	-0.061	24.840	-0.040	-0.040	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.904	0.941	25.185	0.171	0.171	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.089	-0.048	24.150	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.045	0.027	20.963	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	159	HIS	0	-0.013	0.031	21.203	-0.035	-0.035	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.006	0.024	23.268	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.824	-0.883	20.584	-0.381	-0.381	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.049	-0.024	17.092	-0.032	-0.032	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.012	-0.034	18.986	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.036	0.025	20.691	0.018	0.018	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.004	0.006	19.688	0.038	0.038	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.745	-0.835	16.096	-0.504	-0.504	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.000	0.015	18.864	0.028	0.028	0.000	0.000	0.000	0.000
168	A	168	TRP	0	0.012	0.016	22.059	0.018	0.018	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.773	0.849	14.361	0.430	0.430	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.839	-0.894	17.487	-0.266	-0.266	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.082	-0.048	20.305	0.028	0.028	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.043	-0.026	22.797	0.024	0.024	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.872	-0.948	24.439	-0.102	-0.102	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.058	-0.028	27.156	0.013	0.013	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.053	-0.014	26.884	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.777	-0.887	29.106	-0.069	-0.069	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.013	-0.014	31.543	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.008	-0.001	25.994	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.019	0.018	30.290	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.017	0.009	28.975	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.040	0.034	31.010	0.006	0.006	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.010	0.000	31.231	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	183	GLY	0	-0.041	-0.030	31.627	0.009	0.009	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.062	-0.087	29.394	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.036	0.002	31.211	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.003	0.004	27.906	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.019	-0.071	25.069	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.003	0.011	26.958	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.026	0.013	29.999	0.004	0.004	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.004	-0.008	27.182	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.002	-0.028	25.126	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.007	-0.003	26.783	0.007	0.007	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.024	-0.007	29.281	0.008	0.008	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.051	0.026	26.157	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.024	-0.015	25.605	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.827	0.900	28.274	0.124	0.124	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.960	-0.973	28.257	-0.188	-0.188	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.840	0.937	22.589	0.203	0.203	0.000	0.000	0.000	0.000
199	A	199	ASN	0	0.046	0.009	29.193	0.015	0.015	0.000	0.000	0.000	0.000
200	A	200	HIS	0	0.027	0.030	32.176	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	ASN	0	-0.117	-0.065	35.122	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.025	0.034	29.543	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.818	0.906	33.845	0.082	0.082	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.009	-0.014	31.417	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.002	0.003	34.116	0.007	0.007	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.011	-0.002	34.257	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.019	-0.006	34.402	0.009	0.009	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.803	-0.933	35.708	-0.118	-0.118	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.015	0.012	36.725	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	HIS	0	0.077	0.026	39.394	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.010	0.007	41.777	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.070	-0.019	39.651	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.013	-0.020	41.543	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.003	-0.003	37.438	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	HIS	0	0.072	0.053	41.492	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.014	0.034	42.732	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.011	0.019	42.559	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	TYR	0	0.017	-0.011	38.794	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.059	-0.040	43.909	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.080	-0.060	46.596	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.006	0.012	47.812	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.964	-0.984	48.897	-0.069	-0.069	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.084	-0.040	43.090	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.853	0.932	46.853	0.066	0.066	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.011	-0.002	45.010	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.883	-0.941	46.616	-0.060	-0.060	0.000	0.000	0.000	0.000
227	A	227	GLY	0	-0.016	-0.006	46.534	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.937	-0.986	43.464	-0.088	-0.088	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.034	-0.031	39.090	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.034	-0.028	38.004	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.082	-0.040	34.546	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.769	-0.879	32.372	-0.138	-0.138	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.103	-0.049	30.580	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.027	-0.031	31.452	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.058	0.043	33.823	0.005	0.005	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.048	-0.021	35.595	0.005	0.005	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.043	0.008	38.350	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.734	0.835	37.405	0.147	0.147	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.074	0.032	39.189	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.067	-0.036	34.445	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.085	0.030	34.836	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	ASN	0	-0.055	-0.048	30.132	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.003	0.010	33.008	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.939	-0.958	35.575	-0.117	-0.117	0.000	0.000	0.000	0.000
245	A	245	GLY	0	-0.002	0.002	36.304	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	246	PHE	0	-0.030	-0.010	33.972	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.016	-0.022	36.990	0.008	0.008	0.000	0.000	0.000	0.000
248	A	248	PRO	0	-0.060	-0.002	37.249	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.777	-0.874	37.369	-0.094	-0.094	0.000	0.000	0.000	0.000
250	A	250	PHE	0	0.019	0.009	38.635	0.006	0.006	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.001	-0.026	38.958	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.069	-0.070	37.661	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	GLN	0	0.001	-0.003	39.918	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.056	-0.035	37.439	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	PRO	0	-0.004	0.007	40.610	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.688	-0.832	39.655	-0.086	-0.086	0.000	0.000	0.000	0.000
257	A	257	ALA	0	-0.019	-0.015	39.720	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.791	-0.865	39.495	-0.064	-0.064	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.013	0.009	35.842	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.041	-0.041	35.972	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.952	-0.960	37.111	-0.045	-0.045	0.000	0.000	0.000	0.000
262	A	262	ILE	0	0.020	0.005	33.520	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.035	-0.011	30.939	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	PHE	0	-0.042	-0.043	32.949	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.039	0.025	34.957	0.004	0.004	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.027	0.015	28.379	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	VAL	0	-0.057	-0.025	30.292	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.959	-0.990	31.281	-0.024	-0.024	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.811	-0.894	33.365	-0.024	-0.024	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.811	-0.885	28.744	-0.039	-0.039	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.009	0.018	27.254	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.041	-0.015	23.510	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	273	CYS	0	0.015	0.017	26.280	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.004	0.004	24.671	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.053	0.021	27.470	0.010	0.010	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.044	0.001	29.328	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.008	-0.037	28.948	0.005	0.005	0.000	0.000	0.000	0.000
278	A	278	SER	0	0.059	0.025	27.504	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.058	0.039	29.666	0.005	0.005	0.000	0.000	0.000	0.000
280	A	280	ILE	0	-0.015	-0.012	33.113	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.012	-0.022	28.239	0.008	0.008	0.000	0.000	0.000	0.000
282	A	282	ILE	0	0.022	0.015	29.043	0.003	0.003	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.019	0.015	32.393	0.006	0.006	0.000	0.000	0.000	0.000
284	A	284	GLY	0	-0.001	-0.010	35.158	0.005	0.005	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.008	-0.007	31.763	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	ILE	0	0.011	0.006	33.807	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.784	0.869	36.579	0.075	0.075	0.000	0.000	0.000	0.000
288	A	288	LEU	0	0.050	0.032	33.975	0.002	0.002	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.015	0.002	35.398	0.003	0.003	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.911	0.951	37.136	0.052	0.052	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.862	-0.889	40.496	-0.060	-0.060	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.072	-0.030	35.864	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	GLY	0	-0.008	0.004	39.918	0.004	0.004	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.006	-0.010	38.968	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	GLY	0	-0.016	-0.020	36.790	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	HIS	1	0.830	0.912	34.836	0.053	0.053	0.000	0.000	0.000	0.000
297	A	297	THR	0	0.003	0.005	28.222	0.004	0.004	0.000	0.000	0.000	0.000
298	A	298	ILE	0	-0.034	-0.019	30.863	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	299	VAL	0	0.009	0.005	24.602	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	THR	0	0.010	-0.021	27.116	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	VAL	0	-0.030	-0.015	23.459	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.022	0.028	23.299	0.016	0.016	0.000	0.000	0.000	0.000
303	A	303	CYS	0	-0.029	-0.001	22.998	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.729	-0.860	23.054	-0.214	-0.214	0.000	0.000	0.000	0.000
305	A	305	TYR	0	0.066	0.042	18.581	0.028	0.028	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.009	-0.009	25.086	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	ASN	0	-0.001	-0.015	24.102	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.851	0.940	22.049	0.250	0.250	0.000	0.000	0.000	0.000
309	A	309	TYR	0	-0.049	-0.064	28.133	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	GLN	0	0.051	0.041	31.460	0.011	0.011	0.000	0.000	0.000	0.000
311	A	311	SER	0	-0.073	-0.071	33.235	0.009	0.009	0.000	0.000	0.000	0.000
312	A	312	LYS	1	0.811	0.904	35.786	0.114	0.114	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.030	0.011	32.478	0.005	0.005	0.000	0.000	0.000	0.000
314	A	314	PHE	0	0.016	0.021	31.385	0.004	0.004	0.000	0.000	0.000	0.000
315	A	315	ASN	0	0.028	0.025	36.168	0.008	0.008	0.000	0.000	0.000	0.000
316	A	316	PRO	0	0.066	0.020	39.173	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.021	-0.004	42.422	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	PHE	0	0.010	-0.003	40.270	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.016	-0.004	38.943	0.000	0.000	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.968	0.981	42.979	0.041	0.041	0.000	0.000	0.000	0.000
321	A	321	GLY	0	-0.004	0.014	46.376	0.001	0.001	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.887	0.948	43.180	0.073	0.073	0.000	0.000	0.000	0.000
323	A	323	SER	0	-0.044	-0.013	46.198	0.000	0.000	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.024	-0.011	41.315	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	PRO	0	0.000	0.006	41.166	0.003	0.003	0.000	0.000	0.000	0.000
326	A	326	VAL	0	-0.015	-0.013	41.358	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	327	PRO	0	0.001	0.007	37.282	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	ARG	1	0.995	0.991	39.378	0.032	0.032	0.000	0.000	0.000	0.000
329	A	329	TRP	0	0.049	0.030	34.064	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.056	-0.014	36.586	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-1.048	-1.019	40.392	-0.017	-0.017	0.000	0.000	0.000	0.000

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