FMO DATABASE

FMODB ID: 52LJZ

Calculation Name: 4JXU-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: 4JXU

Chain ID: A

ChEMBL ID:

UniProt ID: Q92RC2

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	288
LigandCharge	LLP=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3903044.602437
FMO2-HF: Nuclear repulsion	3790303.43752
FMO2-HF: Total energy	-112741.164917
FMO2-MP2: Total energy	-113063.944531

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.167	1.225	-0.012	-0.603	-0.776	0.001

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.016

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	4	ASP	-1	-0.836	-0.894	3.853	-1.291	0.101	-0.012	-0.603	-0.776	0.001
4	A	5	THR	0	-0.026	-0.012	5.971	0.343	0.343	0.000	0.000	0.000	0.000
5	A	6	SER	0	-0.019	-0.021	8.697	0.182	0.182	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.033	-0.012	11.308	-0.035	-0.035	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.934	0.959	11.284	0.434	0.434	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.038	-0.025	15.901	0.003	0.003	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.069	0.038	18.581	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.029	-0.031	18.723	0.016	0.016	0.000	0.000	0.000	0.000
11	A	12	TRP	0	-0.013	-0.004	20.775	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.000	-0.017	20.729	0.006	0.006	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.032	0.022	23.367	0.002	0.002	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.008	-0.022	22.314	0.006	0.006	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.841	-0.906	25.562	0.050	0.050	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.017	-0.007	27.774	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.942	-0.956	24.411	0.002	0.002	0.000	0.000	0.000	0.000
18	A	19	TRP	0	-0.034	-0.012	25.626	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.007	0.002	20.407	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.026	0.013	19.702	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.023	-0.016	16.072	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.055	-0.054	12.101	0.040	0.040	0.000	0.000	0.000	0.000
23	A	24	PRO	0	-0.004	0.013	13.827	0.023	0.023	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.013	-0.006	12.791	0.014	0.014	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.001	0.011	15.529	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.005	0.009	17.658	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.018	0.004	16.877	0.041	0.041	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.001	-0.030	16.690	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.027	-0.020	18.593	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.008	0.010	21.180	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	32	HIS	0	-0.001	0.024	22.358	0.016	0.016	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.005	-0.011	22.834	0.007	0.007	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.096	-0.027	14.525	0.010	0.010	0.000	0.000	0.000	0.000
34	A	35	TRP	0	-0.059	-0.038	18.769	0.025	0.025	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.034	-0.004	21.070	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.009	0.005	23.268	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.004	-0.018	24.624	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.020	-0.017	22.408	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.003	-0.002	25.820	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.039	-0.017	25.658	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.722	-0.827	27.811	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.024	-0.027	28.239	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.004	0.015	29.650	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.906	0.953	30.092	0.052	0.052	0.000	0.000	0.000	0.000
45	A	46	TRP	0	0.065	0.053	31.309	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.037	-0.058	31.964	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.893	-0.949	34.413	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.015	0.014	36.418	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.005	0.020	37.690	0.004	0.004	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.005	-0.021	35.388	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.003	0.009	36.217	0.003	0.003	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.807	-0.898	37.486	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.046	-0.019	33.960	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.782	-0.895	36.643	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.019	-0.007	39.023	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	HIS	1	0.787	0.874	33.657	0.018	0.018	0.000	0.000	0.000	0.000
57	A	58	CYS	0	-0.024	0.007	34.523	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	GLN	0	0.013	0.001	35.562	0.005	0.005	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.715	0.827	33.222	0.004	0.004	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.008	0.012	30.316	0.004	0.004	0.000	0.000	0.000	0.000
61	A	62	ASN	0	0.043	0.014	33.440	0.007	0.007	0.000	0.000	0.000	0.000
62	A	63	ARG	1	1.004	1.010	35.816	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.000	-0.009	32.171	0.003	0.003	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.009	0.005	32.672	0.005	0.005	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.926	-0.966	33.637	0.028	0.028	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.033	-0.010	35.430	0.003	0.003	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.077	-0.030	28.771	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.030	-0.008	32.697	0.006	0.006	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.060	-0.027	29.226	0.004	0.004	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.960	0.977	33.638	-0.045	-0.045	0.000	0.000	0.000	0.000
71	A	72	PRO	0	-0.028	-0.007	34.118	0.002	0.002	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.010	-0.018	32.650	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	MET	0	-0.004	0.028	32.379	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.033	0.018	35.543	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.025	-0.017	37.090	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.864	-0.925	37.712	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.937	-0.964	35.226	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.048	-0.019	32.058	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.889	-0.972	33.728	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.008	-0.003	35.789	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.018	0.006	31.259	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.002	-0.006	31.309	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	84	TRP	0	-0.010	-0.017	32.316	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.989	-0.993	33.347	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.011	-0.008	29.638	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.004	-0.009	29.307	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.898	0.950	31.112	0.030	0.030	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.880	0.959	27.133	0.054	0.054	0.000	0.000	0.000	0.000
89	A	90	PHE	0	-0.048	-0.010	24.159	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.863	-0.932	28.626	-0.103	-0.103	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.002	0.000	30.252	0.006	0.006	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.827	0.909	30.536	0.085	0.085	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.028	0.025	26.385	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.045	-0.025	29.548	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.027	0.020	26.756	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.061	-0.032	25.142	0.011	0.011	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.038	0.017	26.379	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.930	0.951	20.284	0.033	0.033	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.023	0.027	25.852	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	MET	0	-0.023	-0.028	21.282	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	TYR	0	0.015	0.010	26.571	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	TRP	0	-0.086	-0.063	23.366	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.105	0.065	26.629	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.764	-0.871	23.681	0.150	0.150	0.000	0.000	0.000	0.000
105	A	106	HIS	0	0.007	0.000	26.374	0.009	0.009	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.019	0.024	29.028	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	108	SER	0	0.012	-0.006	30.951	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	109	TRP	0	-0.028	-0.019	34.697	0.004	0.004	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.001	0.014	33.877	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.029	0.002	28.182	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.020	-0.005	29.497	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.028	-0.005	30.372	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.010	0.012	29.442	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.878	-0.945	31.484	0.062	0.062	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.045	0.038	32.702	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.914	-0.954	34.078	0.043	0.043	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.094	-0.042	29.795	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.026	-0.036	29.257	0.006	0.006	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.792	0.901	22.550	-0.092	-0.092	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.045	0.002	28.015	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.016	-0.003	23.902	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.023	0.006	25.862	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	CYS	0	-0.050	-0.008	21.157	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.006	0.012	23.988	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.000	-0.016	21.304	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.862	-0.926	22.938	-0.128	-0.128	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.020	-0.002	22.995	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.028	0.019	20.764	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	130	MET	0	-0.038	-0.033	19.559	0.008	0.008	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.048	0.035	25.031	0.012	0.012	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.031	-0.023	27.254	0.003	0.003	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.045	0.034	30.602	0.004	0.004	0.000	0.000	0.000	0.000
133	A	134	HIS	0	0.054	0.008	34.099	0.003	0.003	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.029	-0.002	32.794	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.005	0.002	34.202	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.038	0.002	31.850	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	138	SER	0	0.001	-0.003	31.839	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.005	-0.005	32.502	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.028	0.022	32.060	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.000	0.009	34.949	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	SER	0	0.013	0.003	30.754	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.001	0.006	31.205	0.002	0.002	0.000	0.000	0.000	0.000
143	A	144	PHE	0	-0.016	-0.019	27.447	0.005	0.005	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.885	0.951	32.220	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.886	0.943	30.970	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.009	0.003	31.697	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.038	-0.010	34.571	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	LEU	0	0.055	0.023	36.636	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.973	-0.981	38.329	0.034	0.034	0.000	0.000	0.000	0.000
150	A	151	CYS	0	-0.094	-0.031	35.226	0.002	0.002	0.000	0.000	0.000	0.000
151	A	152	MET	0	-0.004	-0.007	28.672	0.007	0.007	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.076	0.050	31.680	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.103	-0.100	33.163	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.884	-0.935	34.735	0.025	0.025	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.043	-0.002	32.203	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	157	LLP	-1	-0.833	-0.859	28.823	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.085	0.033	27.883	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.025	0.013	23.699	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	CYS	0	0.006	-0.002	24.053	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.018	0.007	25.494	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	TYR	0	-0.081	-0.059	23.447	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.011	0.003	21.247	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	164	ASN	0	0.034	0.029	22.885	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	ASN	0	0.038	0.011	25.570	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.008	0.013	20.681	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.853	0.918	22.778	-0.056	-0.056	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.015	-0.001	24.421	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.008	0.012	24.089	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.005	-0.006	19.314	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.833	-0.898	23.436	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.067	0.073	26.401	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.985	1.001	19.585	0.089	0.089	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.175	-0.111	24.800	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.809	0.865	25.873	0.007	0.007	0.000	0.000	0.000	0.000
175	A	176	GLY	0	-0.026	-0.007	28.130	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	PHE	0	-0.054	-0.021	29.211	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.865	-0.929	27.786	-0.059	-0.059	0.000	0.000	0.000	0.000
178	A	179	ASN	0	-0.040	-0.020	27.728	0.004	0.004	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.002	-0.017	29.968	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.023	0.014	32.412	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	VAL	0	-0.010	-0.021	31.978	0.003	0.003	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.909	0.970	35.077	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.718	-0.879	36.731	0.016	0.016	0.000	0.000	0.000	0.000
184	A	185	MET	0	-0.014	-0.038	37.494	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.042	-0.012	40.073	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.081	-0.032	41.711	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	ASN	0	0.025	0.023	42.658	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.051	-0.025	38.888	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.026	-0.005	37.034	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.846	-0.933	33.145	0.002	0.002	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.007	0.002	32.512	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.011	-0.002	29.133	0.004	0.004	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.060	-0.041	27.688	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.024	0.005	29.484	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	196	ASN	0	0.050	0.029	33.072	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.004	0.001	36.768	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.030	0.026	38.948	0.003	0.003	0.000	0.000	0.000	0.000
198	A	199	MET	0	-0.025	-0.009	42.147	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.002	0.008	44.787	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	LYS	1	0.914	0.948	48.043	0.009	0.009	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.893	-0.938	51.010	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	203	GLY	0	-0.048	-0.028	52.936	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.009	0.017	52.141	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.029	-0.013	46.677	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.024	0.021	47.397	0.002	0.002	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.048	-0.057	42.324	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	PRO	0	-0.013	0.003	40.770	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.030	0.019	43.420	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	ALA	0	-0.020	-0.002	42.237	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	ASN	0	0.033	0.022	41.064	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.976	0.987	39.808	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.002	0.016	37.396	0.003	0.003	0.000	0.000	0.000	0.000
213	A	214	PHE	0	-0.049	-0.022	35.174	0.002	0.002	0.000	0.000	0.000	0.000
214	A	215	LEU	0	0.040	0.030	32.384	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.013	0.010	36.183	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.013	-0.021	36.967	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.005	-0.017	36.494	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.031	-0.039	36.157	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.826	0.928	38.851	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	SER	0	-0.001	0.003	40.729	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.933	0.955	42.161	0.014	0.014	0.000	0.000	0.000	0.000
222	A	223	VAL	0	-0.003	-0.001	41.277	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	MET	0	-0.032	-0.013	44.255	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.022	0.020	46.670	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.007	-0.007	44.897	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.016	-0.016	46.108	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	SER	0	0.020	0.009	49.851	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.985	-0.982	52.020	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.095	-0.037	52.298	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	GLY	0	-0.035	-0.020	54.096	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	PHE	0	-0.070	-0.031	51.897	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.913	-0.952	53.939	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	234	VAL	0	-0.030	-0.025	48.273	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.008	-0.008	50.201	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.835	-0.930	46.284	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	THR	0	0.012	-0.003	47.318	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.055	-0.020	46.371	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.019	0.018	44.053	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	THR	0	0.002	-0.011	44.312	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	MET	0	0.010	-0.010	39.344	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.026	0.028	43.319	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.812	-0.910	46.414	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	244	PHE	0	-0.008	-0.025	41.654	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.944	-0.984	43.481	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.034	-0.008	45.246	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	ALA	0	-0.022	0.001	45.295	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.832	-0.902	47.056	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.818	-0.919	44.714	-0.024	-0.024	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.012	0.003	39.573	0.002	0.002	0.000	0.000	0.000	0.000
250	A	251	PHE	0	-0.039	-0.012	39.118	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	252	THR	0	0.002	-0.001	34.218	0.002	0.002	0.000	0.000	0.000	0.000
252	A	253	SER	0	0.059	0.017	36.883	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.065	0.047	33.742	0.004	0.004	0.000	0.000	0.000	0.000
254	A	255	ASN	0	-0.066	-0.046	28.959	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	256	TYR	0	0.005	0.003	25.305	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	257	SER	0	0.030	0.011	31.436	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.809	0.917	29.601	0.063	0.063	0.000	0.000	0.000	0.000
258	A	259	VAL	0	0.090	0.037	35.567	0.003	0.003	0.000	0.000	0.000	0.000
259	A	260	LEU	0	-0.052	-0.014	32.465	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	261	PRO	0	0.057	0.034	36.757	0.003	0.003	0.000	0.000	0.000	0.000
261	A	262	VAL	0	-0.029	-0.014	36.050	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	263	THR	0	0.015	0.005	37.149	0.001	0.001	0.000	0.000	0.000	0.000
263	A	264	ARG	1	0.909	0.974	33.064	0.035	0.035	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.025	0.024	37.166	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	GLU	-1	-0.843	-0.937	37.007	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	267	GLN	0	-0.015	-0.028	37.259	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.847	0.932	40.132	0.015	0.015	0.000	0.000	0.000	0.000
268	A	269	GLU	-1	-0.911	-0.967	39.552	-0.034	-0.034	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.072	-0.026	41.090	0.002	0.002	0.000	0.000	0.000	0.000
270	A	271	GLN	0	0.008	-0.005	42.202	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	272	ALA	0	0.008	0.004	41.133	0.001	0.001	0.000	0.000	0.000	0.000
272	A	273	GLY	0	0.006	0.007	42.926	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.001	0.002	45.799	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	275	VAL	0	0.034	0.014	47.134	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	276	THR	0	-0.022	-0.016	41.390	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	ALA	0	-0.039	-0.023	43.717	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	278	LYS	1	0.969	1.002	45.131	0.020	0.020	0.000	0.000	0.000	0.000
278	A	279	ALA	0	0.023	0.008	43.942	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.803	0.872	37.050	0.043	0.043	0.000	0.000	0.000	0.000
280	A	281	ASP	-1	-0.897	-0.953	42.947	-0.033	-0.033	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.014	-0.009	45.820	0.000	0.000	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.003	0.004	38.899	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	284	MET	0	-0.056	-0.024	41.004	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.881	-0.943	43.217	-0.029	-0.029	0.000	0.000	0.000	0.000
285	A	286	TRP	0	-0.045	-0.026	41.325	0.000	0.000	0.000	0.000	0.000	0.000
286	A	287	ALA	0	-0.024	-0.021	41.031	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	HIS	1	0.805	0.904	40.835	0.038	0.038	0.000	0.000	0.000	0.000
288	A	289	ALA	0	-0.012	0.025	44.574	0.000	0.000	0.000	0.000	0.000	0.000

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Manual

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)