FMO DATABASE

FMODB ID: 526GZ

Calculation Name: 5F8V-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: 5F8V

Chain ID: A

ChEMBL ID:

UniProt ID: A2DW27

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptAll
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	367
LigandCharge	LLP=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6317476.749976
FMO2-HF: Nuclear repulsion	6167806.459264
FMO2-HF: Total energy	-149670.290712
FMO2-MP2: Total energy	-150095.664509

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:5:ARG)

Summations of interaction energy for fragment #1(A:5:ARG)

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.
-72.087	-66.331	11.119	-6.352	-10.523	-0.055

Interaction energy analysis for fragmet #1(A:5:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.956 / q_NPA : 0.972

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	7	TYR	0	-0.031	-0.028	3.680	-7.495	-5.225	-0.006	-1.177	-1.087	0.000
4	A	8	ASN	0	0.011	-0.001	5.859	7.759	7.759	0.000	0.000	0.000	0.000
5	A	9	PHE	0	0.050	0.023	7.768	-1.395	-1.395	0.000	0.000	0.000	0.000
6	A	10	SER	0	-0.048	-0.034	10.289	3.206	3.206	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.032	0.011	11.595	-0.810	-0.810	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.014	0.018	12.737	0.640	0.640	0.000	0.000	0.000	0.000
9	A	13	PRO	0	-0.013	-0.015	10.733	1.275	1.275	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.001	0.034	9.200	-0.376	-0.376	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.039	-0.015	4.671	-2.836	-2.771	-0.001	-0.003	-0.061	0.000
12	A	16	VAL	0	0.041	0.020	3.390	5.059	5.525	0.001	-0.174	-0.293	0.000
13	A	17	PRO	0	0.027	0.009	1.995	-32.699	-31.606	3.974	-2.512	-2.554	-0.041
14	A	18	LEU	0	-0.037	-0.014	2.248	-9.857	-7.175	2.309	-1.012	-3.979	-0.005
15	A	19	GLU	-1	-0.684	-0.823	3.713	-25.436	-25.246	0.058	0.056	-0.304	0.001
16	A	20	CYS	0	-0.031	0.001	6.341	3.656	3.656	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.028	-0.014	1.966	-1.096	-2.503	4.785	-1.349	-2.030	-0.011
18	A	22	GLU	-1	-0.899	-0.957	5.813	-37.002	-37.002	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.784	0.849	7.994	28.624	28.624	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.026	0.010	9.202	2.026	2.026	0.000	0.000	0.000	0.000
21	A	25	ALA	0	-0.042	-0.025	8.992	2.020	2.020	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.022	-0.010	10.867	1.908	1.908	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.754	-0.856	13.560	-17.146	-17.146	0.000	0.000	0.000	0.000
24	A	28	MET	0	-0.033	-0.005	11.641	1.381	1.381	0.000	0.000	0.000	0.000
25	A	29	THR	0	-0.015	-0.014	15.197	0.526	0.526	0.000	0.000	0.000	0.000
26	A	30	ASN	0	-0.015	-0.008	18.655	1.085	1.085	0.000	0.000	0.000	0.000
27	A	31	TRP	0	0.055	0.039	17.295	0.377	0.377	0.000	0.000	0.000	0.000
28	A	32	ARG	1	0.807	0.902	19.302	14.206	14.206	0.000	0.000	0.000	0.000
29	A	33	ASN	0	-0.026	-0.007	21.404	0.493	0.493	0.000	0.000	0.000	0.000
30	A	34	SER	0	-0.068	-0.045	22.615	0.655	0.655	0.000	0.000	0.000	0.000
31	A	35	GLY	0	0.010	0.003	24.430	0.492	0.492	0.000	0.000	0.000	0.000
32	A	36	MET	0	-0.038	-0.006	23.149	0.326	0.326	0.000	0.000	0.000	0.000
33	A	37	SER	0	0.021	0.006	17.339	-0.575	-0.575	0.000	0.000	0.000	0.000
34	A	38	VAL	0	-0.008	-0.017	16.323	0.612	0.612	0.000	0.000	0.000	0.000
35	A	39	ILE	0	-0.046	-0.032	15.355	0.333	0.333	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.881	-0.935	19.498	-12.904	-12.904	0.000	0.000	0.000	0.000
37	A	41	VAL	0	-0.059	-0.009	22.486	0.727	0.727	0.000	0.000	0.000	0.000
38	A	42	SER	0	0.003	0.001	24.354	-0.089	-0.089	0.000	0.000	0.000	0.000
39	A	43	HIS	0	0.046	0.004	25.702	-0.161	-0.161	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.837	0.907	26.857	9.830	9.830	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.032	0.027	28.760	0.349	0.349	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.860	0.909	28.295	10.259	10.259	0.000	0.000	0.000	0.000
43	A	47	HIS	0	0.054	0.022	24.652	-0.236	-0.236	0.000	0.000	0.000	0.000
44	A	48	TRP	0	0.020	0.022	19.343	-0.493	-0.493	0.000	0.000	0.000	0.000
45	A	49	MET	0	-0.026	-0.018	24.682	-0.145	-0.145	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.804	-0.890	25.938	-11.141	-11.141	0.000	0.000	0.000	0.000
47	A	51	GLU	-1	-0.804	-0.885	19.012	-15.766	-15.766	0.000	0.000	0.000	0.000
48	A	52	GLN	0	0.032	0.012	21.940	-0.715	-0.715	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.814	0.903	23.408	10.820	10.820	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.754	-0.848	20.468	-15.221	-15.221	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.031	0.016	19.450	-0.230	-0.230	0.000	0.000	0.000	0.000
52	A	56	THR	0	-0.038	-0.036	20.789	-0.196	-0.196	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.809	-0.889	23.653	-11.040	-11.040	0.000	0.000	0.000	0.000
54	A	58	ARG	1	0.794	0.887	17.809	15.540	15.540	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.018	-0.003	18.747	-0.177	-0.177	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.791	0.871	21.081	10.532	10.532	0.000	0.000	0.000	0.000
57	A	61	THR	0	-0.012	-0.018	22.935	0.336	0.336	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.042	-0.024	16.794	0.068	0.068	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.035	-0.028	20.959	-0.046	-0.046	0.000	0.000	0.000	0.000
60	A	64	GLN	0	-0.018	0.000	23.205	0.329	0.329	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.027	0.009	25.038	0.407	0.407	0.000	0.000	0.000	0.000
62	A	66	PRO	0	0.040	0.029	27.735	0.164	0.164	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.791	-0.911	31.450	-9.847	-9.847	0.000	0.000	0.000	0.000
64	A	68	ASN	0	-0.018	0.010	33.361	0.034	0.034	0.000	0.000	0.000	0.000
65	A	69	PHE	0	0.007	0.008	29.946	0.076	0.076	0.000	0.000	0.000	0.000
66	A	70	ASN	0	-0.013	-0.006	30.471	0.025	0.025	0.000	0.000	0.000	0.000
67	A	71	ILE	0	0.024	0.000	23.867	-0.143	-0.143	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.029	-0.017	25.548	0.227	0.227	0.000	0.000	0.000	0.000
69	A	73	PHE	0	0.032	-0.003	18.935	-0.536	-0.536	0.000	0.000	0.000	0.000
70	A	74	VAL	0	-0.009	-0.011	22.662	0.572	0.572	0.000	0.000	0.000	0.000
71	A	75	ALA	0	0.014	0.002	22.128	-0.663	-0.663	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.019	0.004	21.890	0.536	0.536	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.043	0.024	20.604	-0.424	-0.424	0.000	0.000	0.000	0.000
74	A	78	ALA	0	0.031	-0.012	21.087	0.706	0.706	0.000	0.000	0.000	0.000
75	A	79	SER	0	-0.045	-0.076	22.815	0.716	0.716	0.000	0.000	0.000	0.000
76	A	80	LEU	0	-0.061	-0.022	24.825	0.485	0.485	0.000	0.000	0.000	0.000
77	A	81	GLN	0	0.045	0.025	24.138	0.879	0.879	0.000	0.000	0.000	0.000
78	A	82	PHE	0	-0.033	-0.015	25.127	0.398	0.398	0.000	0.000	0.000	0.000
79	A	83	SER	0	-0.013	-0.036	29.039	0.237	0.237	0.000	0.000	0.000	0.000
80	A	84	ALA	0	-0.018	0.003	29.737	0.354	0.354	0.000	0.000	0.000	0.000
81	A	85	ILE	0	0.020	0.020	29.056	0.324	0.324	0.000	0.000	0.000	0.000
82	A	86	PRO	0	-0.020	-0.010	32.252	0.284	0.284	0.000	0.000	0.000	0.000
83	A	87	PHE	0	0.003	-0.003	34.573	0.217	0.217	0.000	0.000	0.000	0.000
84	A	88	ASN	0	-0.026	-0.022	32.984	0.333	0.333	0.000	0.000	0.000	0.000
85	A	89	PHE	0	0.047	0.024	31.342	0.117	0.117	0.000	0.000	0.000	0.000
86	A	90	ILE	0	-0.001	0.015	37.017	0.102	0.102	0.000	0.000	0.000	0.000
87	A	91	GLY	0	0.039	0.023	39.978	0.151	0.151	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.847	-0.928	42.394	-6.798	-6.798	0.000	0.000	0.000	0.000
89	A	93	HIS	0	-0.068	-0.012	42.285	0.066	0.066	0.000	0.000	0.000	0.000
90	A	94	LYS	1	0.837	0.891	44.769	6.456	6.456	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.007	0.009	43.544	0.041	0.041	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.014	0.008	37.854	-0.095	-0.095	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.762	-0.827	38.449	-7.627	-7.627	0.000	0.000	0.000	0.000
94	A	98	TYR	0	0.011	-0.013	32.166	-0.329	-0.329	0.000	0.000	0.000	0.000
95	A	99	LEU	0	-0.002	0.009	32.515	0.167	0.167	0.000	0.000	0.000	0.000
96	A	100	CYS	0	-0.070	-0.028	31.934	-0.369	-0.369	0.000	0.000	0.000	0.000
97	A	101	THR	0	0.051	0.020	28.357	0.167	0.167	0.000	0.000	0.000	0.000
98	A	102	GLY	0	-0.005	-0.014	27.895	-0.108	-0.108	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.011	-0.001	25.505	0.369	0.369	0.000	0.000	0.000	0.000
100	A	104	TRP	0	0.008	0.002	20.568	0.377	0.377	0.000	0.000	0.000	0.000
101	A	105	SER	0	-0.038	-0.035	26.168	0.370	0.370	0.000	0.000	0.000	0.000
102	A	106	LYS	1	0.861	0.927	29.081	9.480	9.480	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.819	0.889	27.873	10.273	10.273	0.000	0.000	0.000	0.000
104	A	108	ALA	0	0.041	0.035	28.679	0.212	0.212	0.000	0.000	0.000	0.000
105	A	109	PHE	0	0.024	0.008	30.481	0.338	0.338	0.000	0.000	0.000	0.000
106	A	110	ASP	-1	-0.805	-0.896	32.917	-9.031	-9.031	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.778	-0.841	31.242	-9.269	-9.269	0.000	0.000	0.000	0.000
108	A	112	CYS	0	-0.036	-0.008	33.681	0.315	0.315	0.000	0.000	0.000	0.000
109	A	113	LYS	1	0.893	0.940	35.805	7.954	7.954	0.000	0.000	0.000	0.000
110	A	114	ARG	1	0.825	0.901	34.300	9.243	9.243	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.058	-0.029	34.439	0.159	0.159	0.000	0.000	0.000	0.000
112	A	116	ALA	0	-0.032	0.001	38.686	0.160	0.160	0.000	0.000	0.000	0.000
113	A	117	PHE	0	0.038	0.012	37.478	0.193	0.193	0.000	0.000	0.000	0.000
114	A	118	PRO	0	0.008	-0.009	42.887	0.077	0.077	0.000	0.000	0.000	0.000
115	A	119	GLY	0	0.002	0.005	46.762	0.012	0.012	0.000	0.000	0.000	0.000
116	A	120	VAL	0	-0.023	0.001	41.378	0.007	0.007	0.000	0.000	0.000	0.000
117	A	121	THR	0	-0.007	-0.020	43.662	-0.057	-0.057	0.000	0.000	0.000	0.000
118	A	122	VAL	0	-0.024	-0.013	38.054	-0.092	-0.092	0.000	0.000	0.000	0.000
119	A	123	ASN	0	-0.034	-0.034	40.497	0.085	0.085	0.000	0.000	0.000	0.000
120	A	124	SER	0	-0.024	-0.020	37.117	-0.239	-0.239	0.000	0.000	0.000	0.000
121	A	125	VAL	0	-0.003	0.006	37.165	0.138	0.138	0.000	0.000	0.000	0.000
122	A	126	ALA	0	0.010	-0.002	37.017	0.174	0.174	0.000	0.000	0.000	0.000
123	A	127	GLY	0	-0.001	0.017	38.980	0.028	0.028	0.000	0.000	0.000	0.000
124	A	128	ASN	0	-0.016	-0.025	35.950	-0.380	-0.380	0.000	0.000	0.000	0.000
125	A	129	PRO	0	0.016	0.027	31.641	0.163	0.163	0.000	0.000	0.000	0.000
126	A	130	PRO	0	0.002	-0.005	34.152	0.068	0.068	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.004	-0.014	32.608	-0.268	-0.268	0.000	0.000	0.000	0.000
128	A	132	ASN	0	-0.047	-0.026	30.633	-0.661	-0.661	0.000	0.000	0.000	0.000
129	A	133	PRO	0	-0.019	0.005	29.581	0.240	0.240	0.000	0.000	0.000	0.000
130	A	134	VAL	0	0.039	0.003	30.326	-0.294	-0.294	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.838	-0.908	30.966	-8.923	-8.923	0.000	0.000	0.000	0.000
132	A	136	VAL	0	0.005	0.015	30.102	-0.033	-0.033	0.000	0.000	0.000	0.000
133	A	137	PRO	0	-0.008	-0.005	32.575	0.181	0.181	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.096	0.054	36.356	-0.037	-0.037	0.000	0.000	0.000	0.000
135	A	139	ARG	1	0.904	0.950	37.823	7.981	7.981	0.000	0.000	0.000	0.000
136	A	140	ASP	-1	-0.886	-0.936	39.252	-7.384	-7.384	0.000	0.000	0.000	0.000
137	A	141	THR	0	-0.095	-0.064	40.316	0.144	0.144	0.000	0.000	0.000	0.000
138	A	142	TRP	0	-0.042	-0.029	34.840	0.075	0.075	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.867	0.930	41.387	7.211	7.211	0.000	0.000	0.000	0.000
140	A	144	LEU	0	-0.004	0.001	39.883	-0.181	-0.181	0.000	0.000	0.000	0.000
141	A	145	SER	0	-0.029	-0.053	42.674	0.221	0.221	0.000	0.000	0.000	0.000
142	A	146	GLU	-1	-0.969	-0.981	44.773	-6.245	-6.245	0.000	0.000	0.000	0.000
143	A	147	ASP	-1	-0.764	-0.863	46.298	-6.768	-6.768	0.000	0.000	0.000	0.000
144	A	148	ALA	0	-0.007	-0.006	40.836	-0.081	-0.081	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.009	0.006	39.444	-0.053	-0.053	0.000	0.000	0.000	0.000
146	A	150	TYR	0	0.001	0.001	34.909	-0.150	-0.150	0.000	0.000	0.000	0.000
147	A	151	PHE	0	0.016	0.004	33.810	0.139	0.139	0.000	0.000	0.000	0.000
148	A	152	TYR	0	0.038	0.018	27.178	-0.301	-0.301	0.000	0.000	0.000	0.000
149	A	153	TYR	0	-0.030	-0.045	27.603	0.376	0.376	0.000	0.000	0.000	0.000
150	A	154	CYS	0	-0.053	-0.002	24.509	-0.423	-0.423	0.000	0.000	0.000	0.000
151	A	155	ASP	-1	-0.751	-0.844	23.237	-12.220	-12.220	0.000	0.000	0.000	0.000
152	A	156	ASN	0	0.023	0.010	18.716	0.301	0.301	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.696	-0.827	21.803	-12.280	-12.280	0.000	0.000	0.000	0.000
154	A	158	THR	0	-0.022	-0.019	17.765	0.194	0.194	0.000	0.000	0.000	0.000
155	A	159	ILE	0	-0.079	-0.029	20.089	-0.626	-0.626	0.000	0.000	0.000	0.000
156	A	160	GLN	0	0.062	0.008	22.751	-0.284	-0.284	0.000	0.000	0.000	0.000
157	A	161	GLY	0	0.034	0.019	21.984	0.178	0.178	0.000	0.000	0.000	0.000
158	A	162	ILE	0	-0.039	-0.002	23.025	0.111	0.111	0.000	0.000	0.000	0.000
159	A	163	GLU	-1	-0.772	-0.856	20.946	-15.168	-15.168	0.000	0.000	0.000	0.000
160	A	164	PHE	0	0.025	0.021	24.589	0.471	0.471	0.000	0.000	0.000	0.000
161	A	165	GLN	0	-0.025	-0.012	25.996	-0.494	-0.494	0.000	0.000	0.000	0.000
162	A	166	GLN	0	-0.019	-0.005	27.591	-0.133	-0.133	0.000	0.000	0.000	0.000
163	A	167	PHE	0	0.026	0.002	26.559	0.042	0.042	0.000	0.000	0.000	0.000
164	A	168	PRO	0	0.029	0.019	30.864	0.284	0.284	0.000	0.000	0.000	0.000
165	A	169	ASP	-1	-0.881	-0.918	34.012	-8.069	-8.069	0.000	0.000	0.000	0.000
166	A	170	VAL	0	0.018	0.006	36.680	0.173	0.173	0.000	0.000	0.000	0.000
167	A	171	PRO	0	0.028	0.014	39.373	-0.078	-0.078	0.000	0.000	0.000	0.000
168	A	172	ALA	0	0.003	0.024	39.208	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	173	PRO	0	-0.003	0.004	35.957	-0.166	-0.166	0.000	0.000	0.000	0.000
170	A	174	LEU	0	0.024	0.004	31.548	-0.080	-0.080	0.000	0.000	0.000	0.000
171	A	175	ILE	0	-0.029	-0.018	29.926	-0.085	-0.085	0.000	0.000	0.000	0.000
172	A	176	ILE	0	-0.004	0.002	25.732	0.018	0.018	0.000	0.000	0.000	0.000
173	A	177	ASP	-1	-0.753	-0.832	22.620	-13.711	-13.711	0.000	0.000	0.000	0.000
174	A	178	MET	0	0.047	0.006	20.982	-0.089	-0.089	0.000	0.000	0.000	0.000
175	A	179	SER	0	-0.023	-0.044	18.630	-0.806	-0.806	0.000	0.000	0.000	0.000
176	A	180	SER	0	-0.030	0.004	16.053	-0.864	-0.864	0.000	0.000	0.000	0.000
177	A	181	ASN	0	-0.055	-0.061	16.549	-0.643	-0.643	0.000	0.000	0.000	0.000
178	A	182	PHE	0	0.080	0.065	17.416	0.182	0.182	0.000	0.000	0.000	0.000
179	A	183	LEU	0	0.000	0.011	15.293	-1.256	-1.256	0.000	0.000	0.000	0.000
180	A	184	SER	0	-0.016	-0.013	15.679	-0.682	-0.682	0.000	0.000	0.000	0.000
181	A	185	ARG	1	0.829	0.892	16.556	13.191	13.191	0.000	0.000	0.000	0.000
182	A	186	PRO	0	-0.006	-0.002	20.054	-0.088	-0.088	0.000	0.000	0.000	0.000
183	A	187	ILE	0	0.008	0.013	22.548	0.009	0.009	0.000	0.000	0.000	0.000
184	A	188	THR	0	-0.023	-0.014	25.527	0.199	0.199	0.000	0.000	0.000	0.000
185	A	189	GLN	0	0.014	-0.012	29.329	-0.121	-0.121	0.000	0.000	0.000	0.000
186	A	190	TRP	0	0.068	0.020	25.452	0.114	0.114	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.817	-0.901	32.000	-8.886	-8.886	0.000	0.000	0.000	0.000
188	A	192	LYS	1	0.808	0.898	33.348	8.924	8.924	0.000	0.000	0.000	0.000
189	A	193	VAL	0	-0.044	-0.001	29.327	0.047	0.047	0.000	0.000	0.000	0.000
190	A	194	GLY	0	0.037	0.013	32.517	0.236	0.236	0.000	0.000	0.000	0.000
191	A	195	CYS	0	-0.114	-0.065	28.767	-0.125	-0.125	0.000	0.000	0.000	0.000
192	A	196	ILE	0	0.049	0.031	23.901	0.006	0.006	0.000	0.000	0.000	0.000
193	A	197	PHE	0	-0.013	-0.016	23.597	-0.046	-0.046	0.000	0.000	0.000	0.000
194	A	198	ALA	0	0.025	0.018	18.551	-0.119	-0.119	0.000	0.000	0.000	0.000
195	A	199	CYS	0	-0.034	-0.014	18.102	-0.197	-0.197	0.000	0.000	0.000	0.000
196	A	200	ALA	0	0.057	0.021	13.980	-0.468	-0.468	0.000	0.000	0.000	0.000
197	A	201	GLN	0	-0.023	-0.029	12.029	-2.110	-2.110	0.000	0.000	0.000	0.000
198	A	202	LLP	-1	-0.807	-0.845	11.577	-16.901	-16.901	0.000	0.000	0.000	0.000
199	A	203	ASN	0	-0.029	-0.043	10.817	-2.904	-2.904	0.000	0.000	0.000	0.000
200	A	204	PHE	0	-0.021	-0.001	11.153	-0.432	-0.432	0.000	0.000	0.000	0.000
201	A	205	GLY	0	0.072	0.027	10.416	0.652	0.652	0.000	0.000	0.000	0.000
202	A	206	LEU	0	-0.015	0.004	10.422	-1.066	-1.066	0.000	0.000	0.000	0.000
203	A	207	ALA	0	0.009	0.004	12.324	0.963	0.963	0.000	0.000	0.000	0.000
204	A	208	GLY	0	0.006	0.001	15.127	0.226	0.226	0.000	0.000	0.000	0.000
205	A	209	MET	0	-0.060	-0.013	16.164	0.987	0.987	0.000	0.000	0.000	0.000
206	A	210	SER	0	0.001	-0.011	18.126	-0.779	-0.779	0.000	0.000	0.000	0.000
207	A	211	VAL	0	0.005	0.010	19.166	0.370	0.370	0.000	0.000	0.000	0.000
208	A	212	VAL	0	-0.029	-0.021	21.454	0.116	0.116	0.000	0.000	0.000	0.000
209	A	213	ILE	0	0.007	0.004	23.174	0.122	0.122	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.003	-0.003	26.873	0.132	0.132	0.000	0.000	0.000	0.000
211	A	215	ARG	1	0.826	0.922	30.663	8.508	8.508	0.000	0.000	0.000	0.000
212	A	216	LYS	1	0.859	0.907	33.457	9.232	9.232	0.000	0.000	0.000	0.000
213	A	217	ASP	-1	-0.755	-0.865	35.930	-8.185	-8.185	0.000	0.000	0.000	0.000
214	A	218	MET	0	-0.094	-0.038	34.937	0.220	0.220	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.046	-0.040	33.332	-0.031	-0.031	0.000	0.000	0.000	0.000
216	A	220	GLU	-1	-0.923	-0.951	37.663	-7.331	-7.331	0.000	0.000	0.000	0.000
217	A	221	ARG	1	0.808	0.898	38.880	8.123	8.123	0.000	0.000	0.000	0.000
218	A	222	PRO	0	-0.001	0.017	40.842	-0.152	-0.152	0.000	0.000	0.000	0.000
219	A	223	VAL	0	0.007	0.008	37.594	-0.099	-0.099	0.000	0.000	0.000	0.000
220	A	224	LYS	1	0.832	0.908	39.759	7.288	7.288	0.000	0.000	0.000	0.000
221	A	225	PRO	0	0.008	-0.017	40.588	-0.142	-0.142	0.000	0.000	0.000	0.000
222	A	226	PHE	0	-0.002	-0.015	40.853	-0.062	-0.062	0.000	0.000	0.000	0.000
223	A	227	CYS	0	0.017	0.037	35.740	-0.247	-0.247	0.000	0.000	0.000	0.000
224	A	228	PRO	0	0.001	-0.002	33.480	0.118	0.118	0.000	0.000	0.000	0.000
225	A	229	ILE	0	0.046	0.021	34.838	-0.169	-0.169	0.000	0.000	0.000	0.000
226	A	230	THR	0	-0.026	-0.017	30.298	0.023	0.023	0.000	0.000	0.000	0.000
227	A	231	MET	0	-0.003	0.006	29.858	-0.348	-0.348	0.000	0.000	0.000	0.000
228	A	232	ASP	-1	-0.752	-0.840	31.806	-8.567	-8.567	0.000	0.000	0.000	0.000
229	A	233	TYR	0	-0.007	-0.043	27.815	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	234	ARG	1	0.786	0.871	32.379	8.220	8.220	0.000	0.000	0.000	0.000
231	A	235	ILE	0	-0.022	-0.004	33.599	0.053	0.053	0.000	0.000	0.000	0.000
232	A	236	GLN	0	-0.016	-0.016	29.318	-0.121	-0.121	0.000	0.000	0.000	0.000
233	A	237	VAL	0	0.038	0.017	31.355	-0.137	-0.137	0.000	0.000	0.000	0.000
234	A	238	LYS	1	0.870	0.938	32.695	8.257	8.257	0.000	0.000	0.000	0.000
235	A	239	ASN	0	-0.067	-0.039	33.139	0.438	0.438	0.000	0.000	0.000	0.000
236	A	240	ASN	0	0.007	0.012	30.121	-0.251	-0.251	0.000	0.000	0.000	0.000
237	A	241	CYS	0	0.000	0.032	26.013	-0.334	-0.334	0.000	0.000	0.000	0.000
238	A	242	MET	0	-0.037	-0.005	26.956	-0.437	-0.437	0.000	0.000	0.000	0.000
239	A	243	TYR	0	0.033	0.031	29.361	0.317	0.317	0.000	0.000	0.000	0.000
240	A	244	ASN	0	0.008	-0.006	27.324	0.441	0.441	0.000	0.000	0.000	0.000
241	A	245	THR	0	0.008	-0.014	25.084	0.106	0.106	0.000	0.000	0.000	0.000
242	A	246	PRO	0	0.007	0.033	23.194	-0.038	-0.038	0.000	0.000	0.000	0.000
243	A	247	PRO	0	0.045	0.011	19.034	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	248	THR	0	0.017	0.005	18.876	-1.027	-1.027	0.000	0.000	0.000	0.000
245	A	249	PHE	0	0.087	0.035	11.276	-0.475	-0.475	0.000	0.000	0.000	0.000
246	A	250	ALA	0	0.006	0.000	14.320	-1.217	-1.217	0.000	0.000	0.000	0.000
247	A	251	ILE	0	0.000	0.006	14.965	-0.815	-0.815	0.000	0.000	0.000	0.000
248	A	252	TYR	0	-0.049	-0.051	13.098	-0.635	-0.635	0.000	0.000	0.000	0.000
249	A	253	PHE	0	-0.028	-0.014	6.425	-0.733	-0.733	0.000	0.000	0.000	0.000
250	A	254	ALA	0	0.007	0.008	11.763	-1.449	-1.449	0.000	0.000	0.000	0.000
251	A	255	ASN	0	-0.016	-0.038	13.661	-0.364	-0.364	0.000	0.000	0.000	0.000
252	A	256	HIS	0	-0.014	-0.019	11.052	-0.561	-0.561	0.000	0.000	0.000	0.000
253	A	257	ILE	0	-0.014	-0.011	8.368	-1.490	-1.490	0.000	0.000	0.000	0.000
254	A	258	PHE	0	-0.046	-0.027	11.034	0.309	0.309	0.000	0.000	0.000	0.000
255	A	259	LYS	1	0.851	0.922	14.317	17.153	17.153	0.000	0.000	0.000	0.000
256	A	260	TRP	0	-0.044	-0.026	8.077	-0.151	-0.151	0.000	0.000	0.000	0.000
257	A	261	ILE	0	-0.022	-0.023	11.977	0.238	0.238	0.000	0.000	0.000	0.000
258	A	262	GLU	-1	-0.839	-0.909	13.710	-15.097	-15.097	0.000	0.000	0.000	0.000
259	A	263	GLU	-1	-0.799	-0.854	13.332	-22.328	-22.328	0.000	0.000	0.000	0.000
260	A	264	LYS	1	0.770	0.873	10.698	25.986	25.986	0.000	0.000	0.000	0.000
261	A	265	GLY	0	0.014	0.011	15.271	0.354	0.354	0.000	0.000	0.000	0.000
262	A	266	GLY	0	0.022	0.015	17.285	0.912	0.912	0.000	0.000	0.000	0.000
263	A	267	LEU	0	-0.012	-0.017	17.215	-0.429	-0.429	0.000	0.000	0.000	0.000
264	A	268	ALA	0	0.010	0.001	18.864	-0.076	-0.076	0.000	0.000	0.000	0.000
265	A	269	ALA	0	0.029	0.028	17.628	0.170	0.170	0.000	0.000	0.000	0.000
266	A	270	MET	0	-0.015	0.000	11.674	-0.626	-0.626	0.000	0.000	0.000	0.000
267	A	271	ASP	-1	-0.766	-0.864	16.060	-14.314	-14.314	0.000	0.000	0.000	0.000
268	A	272	ALA	0	-0.010	0.009	18.906	0.109	0.109	0.000	0.000	0.000	0.000
269	A	273	LEU	0	0.061	0.027	13.267	-0.162	-0.162	0.000	0.000	0.000	0.000
270	A	274	ASN	0	-0.037	-0.043	13.532	-2.007	-2.007	0.000	0.000	0.000	0.000
271	A	275	LYS	1	0.846	0.903	15.735	13.410	13.410	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.927	-0.958	16.917	-16.410	-16.410	0.000	0.000	0.000	0.000
273	A	277	LYS	1	0.799	0.922	10.411	25.405	25.405	0.000	0.000	0.000	0.000
274	A	278	ALA	0	0.047	0.017	15.574	0.277	0.277	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.880	0.941	18.185	12.860	12.860	0.000	0.000	0.000	0.000
276	A	280	LYS	1	0.809	0.873	15.705	18.774	18.774	0.000	0.000	0.000	0.000
277	A	281	VAL	0	0.024	0.005	15.909	0.294	0.294	0.000	0.000	0.000	0.000
278	A	282	TYR	0	-0.033	-0.050	18.861	0.637	0.637	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.857	-0.914	22.369	-11.321	-11.321	0.000	0.000	0.000	0.000
280	A	284	ALA	0	-0.007	0.011	20.076	0.503	0.503	0.000	0.000	0.000	0.000
281	A	285	ILE	0	-0.060	-0.028	21.259	0.273	0.273	0.000	0.000	0.000	0.000
282	A	286	ASP	-1	-0.761	-0.851	23.916	-11.209	-11.209	0.000	0.000	0.000	0.000
283	A	287	SER	0	-0.086	-0.051	25.156	0.454	0.454	0.000	0.000	0.000	0.000
284	A	288	ASN	0	-0.013	-0.030	23.321	0.534	0.534	0.000	0.000	0.000	0.000
285	A	289	PRO	0	0.048	0.031	27.127	-0.074	-0.074	0.000	0.000	0.000	0.000
286	A	290	ASN	0	-0.007	0.010	25.951	0.431	0.431	0.000	0.000	0.000	0.000
287	A	291	PHE	0	-0.042	-0.034	21.841	-0.249	-0.249	0.000	0.000	0.000	0.000
288	A	292	VAL	0	0.014	0.023	26.272	0.305	0.305	0.000	0.000	0.000	0.000
289	A	293	ASN	0	0.009	-0.022	23.886	0.023	0.023	0.000	0.000	0.000	0.000
290	A	294	ARG	1	0.847	0.899	27.017	9.610	9.610	0.000	0.000	0.000	0.000
291	A	295	ILE	0	-0.068	-0.005	25.884	0.354	0.354	0.000	0.000	0.000	0.000
292	A	296	LYS	1	0.874	0.938	28.700	8.729	8.729	0.000	0.000	0.000	0.000
293	A	297	PRO	0	0.014	-0.002	27.930	-0.339	-0.339	0.000	0.000	0.000	0.000
294	A	298	GLU	-1	-0.870	-0.948	27.660	-10.043	-10.043	0.000	0.000	0.000	0.000
295	A	299	TRP	0	0.018	-0.004	27.884	-0.085	-0.085	0.000	0.000	0.000	0.000
296	A	300	ARG	1	0.739	0.850	23.949	11.385	11.385	0.000	0.000	0.000	0.000
297	A	301	SER	0	-0.019	-0.018	20.069	-0.514	-0.514	0.000	0.000	0.000	0.000
298	A	302	ARG	1	0.778	0.827	18.395	15.173	15.173	0.000	0.000	0.000	0.000
299	A	303	MET	0	-0.040	0.008	14.313	-1.386	-1.386	0.000	0.000	0.000	0.000
300	A	304	ASN	0	-0.014	-0.034	15.291	-0.723	-0.723	0.000	0.000	0.000	0.000
301	A	305	MET	0	0.046	0.048	15.921	0.679	0.679	0.000	0.000	0.000	0.000
302	A	306	PRO	0	-0.008	0.000	19.331	-0.475	-0.475	0.000	0.000	0.000	0.000
303	A	307	PHE	0	-0.012	-0.009	18.448	0.346	0.346	0.000	0.000	0.000	0.000
304	A	308	PHE	0	-0.014	-0.005	23.505	-0.251	-0.251	0.000	0.000	0.000	0.000
305	A	309	ARG	1	0.862	0.918	25.855	10.545	10.545	0.000	0.000	0.000	0.000
306	A	310	PRO	0	-0.025	-0.011	27.868	0.072	0.072	0.000	0.000	0.000	0.000
307	A	311	ASP	-1	-0.797	-0.902	31.044	-9.523	-9.523	0.000	0.000	0.000	0.000
308	A	312	GLY	0	0.007	0.008	29.094	0.113	0.113	0.000	0.000	0.000	0.000
309	A	313	TYR	0	0.036	0.024	27.265	-0.228	-0.228	0.000	0.000	0.000	0.000
310	A	314	GLU	-1	-0.878	-0.922	31.120	-8.800	-8.800	0.000	0.000	0.000	0.000
311	A	315	ASN	0	0.006	0.008	33.895	0.095	0.095	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.786	0.885	28.974	10.349	10.349	0.000	0.000	0.000	0.000
313	A	317	ASP	-1	-0.770	-0.890	29.789	-9.731	-9.731	0.000	0.000	0.000	0.000
314	A	318	LEU	0	0.008	-0.010	26.540	-0.352	-0.352	0.000	0.000	0.000	0.000
315	A	319	ASP	-1	-0.847	-0.898	25.669	-10.899	-10.899	0.000	0.000	0.000	0.000
316	A	320	ALA	0	-0.030	-0.015	26.481	-0.280	-0.280	0.000	0.000	0.000	0.000
317	A	321	ASP	-1	-0.815	-0.900	23.888	-12.004	-12.004	0.000	0.000	0.000	0.000
318	A	322	ALA	0	-0.010	-0.017	21.877	-0.647	-0.647	0.000	0.000	0.000	0.000
319	A	323	LYS	1	0.849	0.923	21.228	10.121	10.121	0.000	0.000	0.000	0.000
320	A	324	PHE	0	0.061	0.037	18.317	-0.463	-0.463	0.000	0.000	0.000	0.000
321	A	325	VAL	0	0.035	0.015	17.067	-0.784	-0.784	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.055	-0.027	16.453	-1.396	-1.396	0.000	0.000	0.000	0.000
323	A	327	PHE	0	0.017	0.022	16.429	-0.726	-0.726	0.000	0.000	0.000	0.000
324	A	328	CYS	0	-0.049	-0.014	14.049	-0.580	-0.580	0.000	0.000	0.000	0.000
325	A	329	THR	0	-0.004	-0.023	12.330	-1.519	-1.519	0.000	0.000	0.000	0.000
326	A	330	GLN	0	-0.042	-0.023	11.687	-0.885	-0.885	0.000	0.000	0.000	0.000
327	A	331	ARG	1	0.797	0.886	11.858	16.412	16.412	0.000	0.000	0.000	0.000
328	A	332	LYS	1	0.849	0.914	3.914	30.261	30.658	-0.001	-0.181	-0.215	0.001
329	A	333	LEU	0	0.010	0.021	7.770	-3.403	-3.403	0.000	0.000	0.000	0.000
330	A	334	LEU	0	-0.001	-0.007	7.055	1.664	1.664	0.000	0.000	0.000	0.000
331	A	335	THR	0	-0.019	-0.031	10.694	-0.221	-0.221	0.000	0.000	0.000	0.000
332	A	336	LEU	0	0.030	0.031	13.050	0.544	0.544	0.000	0.000	0.000	0.000
333	A	337	LYS	1	0.945	0.992	15.338	15.068	15.068	0.000	0.000	0.000	0.000
334	A	338	GLY	0	0.023	0.019	18.595	-0.561	-0.561	0.000	0.000	0.000	0.000
335	A	339	HIS	0	0.013	0.016	21.139	0.223	0.223	0.000	0.000	0.000	0.000
336	A	340	VAL	0	0.025	-0.004	22.570	0.421	0.421	0.000	0.000	0.000	0.000
337	A	341	SER	0	-0.045	-0.039	25.473	0.431	0.431	0.000	0.000	0.000	0.000
338	A	342	VAL	0	-0.018	-0.001	24.861	0.395	0.395	0.000	0.000	0.000	0.000
339	A	343	GLY	0	0.022	0.023	25.108	0.335	0.335	0.000	0.000	0.000	0.000
340	A	344	GLY	0	0.024	0.006	24.180	-0.265	-0.265	0.000	0.000	0.000	0.000
341	A	345	PHE	0	-0.041	-0.015	19.586	-0.488	-0.488	0.000	0.000	0.000	0.000
342	A	346	ARG	1	0.893	0.926	17.298	17.185	17.185	0.000	0.000	0.000	0.000
343	A	347	ALA	0	0.028	0.045	14.602	-0.991	-0.991	0.000	0.000	0.000	0.000
344	A	348	SER	0	-0.036	-0.026	12.426	1.741	1.741	0.000	0.000	0.000	0.000
345	A	349	CYS	0	-0.029	-0.032	11.142	-1.913	-1.913	0.000	0.000	0.000	0.000
346	A	350	TYR	0	0.011	-0.008	10.100	1.026	1.026	0.000	0.000	0.000	0.000
347	A	351	ASN	0	0.037	0.002	10.070	-0.960	-0.960	0.000	0.000	0.000	0.000
348	A	352	ALA	0	-0.021	-0.006	4.999	0.201	0.201	0.000	0.000	0.000	0.000
349	A	353	CYS	0	-0.078	-0.012	5.242	-6.758	-6.758	0.000	0.000	0.000	0.000
350	A	354	PRO	0	0.013	-0.003	4.807	3.375	3.375	0.000	0.000	0.000	0.000
351	A	355	MET	0	0.044	0.037	7.522	1.784	1.784	0.000	0.000	0.000	0.000
352	A	356	GLU	-1	-0.833	-0.888	6.540	-32.690	-32.690	0.000	0.000	0.000	0.000
353	A	357	ALA	0	0.009	0.003	7.339	0.931	0.931	0.000	0.000	0.000	0.000
354	A	358	VAL	0	0.012	0.005	9.086	1.857	1.857	0.000	0.000	0.000	0.000
355	A	359	ASP	-1	-0.788	-0.878	12.800	-17.837	-17.837	0.000	0.000	0.000	0.000
356	A	360	ALA	0	0.010	0.007	10.518	1.324	1.324	0.000	0.000	0.000	0.000
357	A	361	LEU	0	-0.023	-0.012	12.597	0.987	0.987	0.000	0.000	0.000	0.000
358	A	362	VAL	0	0.001	-0.003	14.189	1.198	1.198	0.000	0.000	0.000	0.000
359	A	363	GLN	0	-0.064	-0.036	15.491	1.231	1.231	0.000	0.000	0.000	0.000
360	A	364	ALA	0	-0.009	-0.007	15.129	0.795	0.795	0.000	0.000	0.000	0.000
361	A	365	MET	0	-0.039	-0.024	17.134	0.487	0.487	0.000	0.000	0.000	0.000
362	A	366	LYS	1	0.884	0.946	19.840	12.601	12.601	0.000	0.000	0.000	0.000
363	A	367	GLU	-1	-0.796	-0.866	18.152	-14.766	-14.766	0.000	0.000	0.000	0.000
364	A	368	TRP	0	-0.027	-0.013	21.229	0.056	0.056	0.000	0.000	0.000	0.000
365	A	369	PRO	0	-0.035	-0.007	22.607	0.325	0.325	0.000	0.000	0.000	0.000
366	A	370	GLY	0	0.022	-0.002	25.920	0.391	0.391	0.000	0.000	0.000	0.000
367	A	371	PHE	0	-0.069	-0.019	23.756	0.090	0.090	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:5:ARG)