FMO DATABASE

FMODB ID: K95Q3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6299368.671453
FMO2-HF: Nuclear repulsion	6149699.756149
FMO2-HF: Total energy	-149668.915303
FMO2-MP2: Total energy	-150094.059495

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.
-50.999	-44.43	3.956	-3.15	-7.375	-0.014

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 : 0.964 / q_NPA : 0.970

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	0.001	0.015	3.472	-8.210	-6.048	0.004	-1.060	-1.106	0.002
4	A	8	ASN	0	-0.034	-0.025	5.194	8.093	8.093	0.000	0.000	0.000	0.000
5	A	9	PHE	0	0.047	0.018	7.593	-0.903	-0.903	0.000	0.000	0.000	0.000
6	A	10	SER	0	-0.029	-0.015	9.600	3.324	3.324	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.016	0.004	10.962	-0.602	-0.602	0.000	0.000	0.000	0.000
8	A	12	GLY	0	-0.008	0.026	12.166	0.543	0.543	0.000	0.000	0.000	0.000
9	A	13	PRO	0	-0.005	-0.018	10.075	1.278	1.278	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.012	0.018	8.488	-0.342	-0.342	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.034	-0.015	4.408	-2.957	-2.874	-0.001	-0.006	-0.076	0.000
12	A	16	VAL	0	0.043	0.023	3.207	6.083	6.371	0.002	-0.062	-0.229	0.000
13	A	17	PRO	0	0.008	0.003	3.074	-15.610	-14.366	0.070	-0.679	-0.635	-0.006
14	A	18	LEU	0	0.010	-0.002	2.526	-7.430	-5.885	2.704	-0.760	-3.489	-0.007
15	A	19	GLU	-1	-0.804	-0.911	4.368	-25.865	-25.701	0.002	-0.027	-0.138	0.000
16	A	20	CYS	0	-0.013	0.002	7.293	3.900	3.900	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.048	-0.023	2.634	-1.767	-0.856	1.176	-0.525	-1.561	-0.003
18	A	22	GLU	-1	-0.936	-0.976	6.166	-35.797	-35.797	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.871	0.935	8.534	26.905	26.905	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.018	0.010	9.736	1.804	1.804	0.000	0.000	0.000	0.000
21	A	25	ALA	0	-0.040	-0.023	9.453	1.823	1.823	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.020	-0.010	11.476	1.832	1.832	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.819	-0.867	13.849	-17.592	-17.592	0.000	0.000	0.000	0.000
24	A	28	MET	0	-0.042	-0.012	12.385	1.251	1.251	0.000	0.000	0.000	0.000
25	A	29	THR	0	-0.018	-0.025	15.863	0.684	0.684	0.000	0.000	0.000	0.000
26	A	30	ASN	0	0.000	0.005	19.284	0.953	0.953	0.000	0.000	0.000	0.000
27	A	31	TRP	0	0.061	0.040	18.585	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	32	ARG	1	0.860	0.912	20.601	13.355	13.355	0.000	0.000	0.000	0.000
29	A	33	ASN	0	-0.015	-0.008	22.837	0.399	0.399	0.000	0.000	0.000	0.000
30	A	34	SER	0	-0.050	-0.011	23.711	0.648	0.648	0.000	0.000	0.000	0.000
31	A	35	GLY	0	-0.028	-0.019	25.214	0.490	0.490	0.000	0.000	0.000	0.000
32	A	36	MET	0	-0.031	-0.006	23.715	0.295	0.295	0.000	0.000	0.000	0.000
33	A	37	SER	0	0.036	0.023	17.753	-0.458	-0.458	0.000	0.000	0.000	0.000
34	A	38	VAL	0	-0.003	-0.013	16.704	0.635	0.635	0.000	0.000	0.000	0.000
35	A	39	ILE	0	-0.039	-0.033	15.423	0.407	0.407	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.906	-0.942	19.722	-12.948	-12.948	0.000	0.000	0.000	0.000
37	A	41	VAL	0	-0.025	0.014	23.014	0.736	0.736	0.000	0.000	0.000	0.000
38	A	42	SER	0	-0.013	-0.010	24.947	-0.046	-0.046	0.000	0.000	0.000	0.000
39	A	43	HIS	0	0.044	0.001	26.235	-0.241	-0.241	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.872	0.916	27.445	9.766	9.766	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.016	0.021	29.608	0.311	0.311	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.969	0.971	29.743	9.624	9.624	0.000	0.000	0.000	0.000
43	A	47	HIS	0	0.049	0.014	25.549	-0.293	-0.293	0.000	0.000	0.000	0.000
44	A	48	TRP	0	0.034	0.027	20.028	-0.415	-0.415	0.000	0.000	0.000	0.000
45	A	49	MET	0	-0.010	-0.018	25.229	-0.149	-0.149	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.918	-0.946	26.695	-10.932	-10.932	0.000	0.000	0.000	0.000
47	A	51	GLU	-1	-0.798	-0.893	18.894	-15.947	-15.947	0.000	0.000	0.000	0.000
48	A	52	GLN	0	0.042	0.021	22.347	-0.570	-0.570	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.925	0.979	23.738	10.257	10.257	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.791	-0.890	21.171	-14.312	-14.312	0.000	0.000	0.000	0.000
51	A	55	ALA	0	-0.004	-0.001	19.787	-0.202	-0.202	0.000	0.000	0.000	0.000
52	A	56	THR	0	-0.063	-0.046	21.217	-0.207	-0.207	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.913	-0.965	23.929	-10.966	-10.966	0.000	0.000	0.000	0.000
54	A	58	ARG	1	0.816	0.905	18.461	15.204	15.204	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.023	-0.005	19.202	-0.141	-0.141	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.872	0.933	21.561	10.581	10.581	0.000	0.000	0.000	0.000
57	A	61	THR	0	0.006	0.010	23.794	0.418	0.418	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.037	-0.017	17.540	0.045	0.045	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.043	-0.042	21.661	0.040	0.040	0.000	0.000	0.000	0.000
60	A	64	GLN	0	-0.021	0.007	23.874	0.148	0.148	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.061	-0.009	25.505	0.327	0.327	0.000	0.000	0.000	0.000
62	A	66	PRO	0	0.035	0.020	28.230	0.184	0.184	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.843	-0.942	31.851	-9.763	-9.763	0.000	0.000	0.000	0.000
64	A	68	ASN	0	-0.035	-0.016	33.856	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	69	PHE	0	0.001	0.007	30.180	0.091	0.091	0.000	0.000	0.000	0.000
66	A	70	ASN	0	-0.018	-0.017	30.779	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	71	ILE	0	0.020	0.003	24.191	-0.114	-0.114	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.053	-0.035	25.994	0.196	0.196	0.000	0.000	0.000	0.000
69	A	73	PHE	0	0.036	0.006	19.119	-0.543	-0.543	0.000	0.000	0.000	0.000
70	A	74	VAL	0	-0.004	-0.009	22.678	0.493	0.493	0.000	0.000	0.000	0.000
71	A	75	ALA	0	0.014	-0.002	22.047	-0.666	-0.666	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.010	-0.004	21.712	0.509	0.509	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.031	0.039	20.142	-0.290	-0.290	0.000	0.000	0.000	0.000
74	A	78	ALA	0	0.039	-0.004	20.720	0.694	0.694	0.000	0.000	0.000	0.000
75	A	79	SER	0	-0.065	-0.070	22.468	0.741	0.741	0.000	0.000	0.000	0.000
76	A	80	LEU	0	-0.033	-0.008	24.729	0.486	0.486	0.000	0.000	0.000	0.000
77	A	81	GLN	0	0.049	0.036	24.037	0.929	0.929	0.000	0.000	0.000	0.000
78	A	82	PHE	0	-0.023	-0.011	24.603	0.339	0.339	0.000	0.000	0.000	0.000
79	A	83	SER	0	-0.023	-0.036	28.919	0.241	0.241	0.000	0.000	0.000	0.000
80	A	84	ALA	0	-0.013	-0.003	29.788	0.348	0.348	0.000	0.000	0.000	0.000
81	A	85	ILE	0	0.013	0.019	28.991	0.302	0.302	0.000	0.000	0.000	0.000
82	A	86	PRO	0	0.007	0.004	32.248	0.268	0.268	0.000	0.000	0.000	0.000
83	A	87	PHE	0	-0.015	-0.016	34.398	0.228	0.228	0.000	0.000	0.000	0.000
84	A	88	ASN	0	-0.022	-0.021	33.187	0.357	0.357	0.000	0.000	0.000	0.000
85	A	89	PHE	0	0.037	0.012	31.600	0.113	0.113	0.000	0.000	0.000	0.000
86	A	90	ILE	0	-0.002	0.010	37.157	0.096	0.096	0.000	0.000	0.000	0.000
87	A	91	GLY	0	0.038	0.018	39.970	0.139	0.139	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.925	-0.973	42.414	-6.610	-6.610	0.000	0.000	0.000	0.000
89	A	93	HIS	0	-0.093	-0.030	42.477	0.046	0.046	0.000	0.000	0.000	0.000
90	A	94	LYS	1	0.931	0.969	44.887	6.379	6.379	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.003	0.009	43.505	0.025	0.025	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.016	0.007	37.814	-0.095	-0.095	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.733	-0.839	38.319	-7.583	-7.583	0.000	0.000	0.000	0.000
94	A	98	TYR	0	0.018	0.022	32.070	-0.170	-0.170	0.000	0.000	0.000	0.000
95	A	99	LEU	0	0.006	0.021	32.340	0.207	0.207	0.000	0.000	0.000	0.000
96	A	100	CYS	0	-0.045	-0.033	31.527	-0.364	-0.364	0.000	0.000	0.000	0.000
97	A	101	THR	0	0.053	0.021	28.093	0.208	0.208	0.000	0.000	0.000	0.000
98	A	102	GLY	0	0.026	0.005	27.366	-0.123	-0.123	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.028	-0.012	25.090	0.358	0.358	0.000	0.000	0.000	0.000
100	A	104	TRP	0	0.014	-0.001	20.561	0.298	0.298	0.000	0.000	0.000	0.000
101	A	105	SER	0	-0.014	-0.014	25.706	0.371	0.371	0.000	0.000	0.000	0.000
102	A	106	LYS	1	0.917	0.967	28.667	9.652	9.652	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.897	0.946	26.700	10.619	10.619	0.000	0.000	0.000	0.000
104	A	108	ALA	0	0.011	0.019	28.341	0.216	0.216	0.000	0.000	0.000	0.000
105	A	109	PHE	0	0.013	-0.005	30.007	0.341	0.341	0.000	0.000	0.000	0.000
106	A	110	ASP	-1	-0.894	-0.966	32.498	-9.001	-9.001	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.815	-0.870	31.069	-9.234	-9.234	0.000	0.000	0.000	0.000
108	A	112	CYS	0	-0.016	0.001	33.330	0.311	0.311	0.000	0.000	0.000	0.000
109	A	113	LYS	1	0.885	0.947	35.705	7.984	7.984	0.000	0.000	0.000	0.000
110	A	114	ARG	1	0.842	0.920	34.577	9.080	9.080	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.061	-0.031	34.399	0.172	0.172	0.000	0.000	0.000	0.000
112	A	116	ALA	0	-0.021	0.017	38.382	0.182	0.182	0.000	0.000	0.000	0.000
113	A	117	PHE	0	0.042	0.006	37.387	0.176	0.176	0.000	0.000	0.000	0.000
114	A	118	PRO	0	0.005	-0.011	42.720	0.073	0.073	0.000	0.000	0.000	0.000
115	A	119	GLY	0	-0.022	-0.011	46.508	0.000	0.000	0.000	0.000	0.000	0.000
116	A	120	VAL	0	-0.016	0.004	41.485	0.014	0.014	0.000	0.000	0.000	0.000
117	A	121	THR	0	-0.019	-0.010	43.956	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	122	VAL	0	-0.012	-0.010	37.993	-0.098	-0.098	0.000	0.000	0.000	0.000
119	A	123	ASN	0	-0.030	-0.021	40.454	0.076	0.076	0.000	0.000	0.000	0.000
120	A	124	SER	0	-0.020	-0.007	37.201	-0.227	-0.227	0.000	0.000	0.000	0.000
121	A	125	VAL	0	0.013	0.004	37.265	0.168	0.168	0.000	0.000	0.000	0.000
122	A	126	ALA	0	0.007	-0.008	36.790	0.186	0.186	0.000	0.000	0.000	0.000
123	A	127	GLY	0	0.004	0.020	38.697	0.023	0.023	0.000	0.000	0.000	0.000
124	A	128	ASN	0	-0.049	-0.038	35.879	-0.271	-0.271	0.000	0.000	0.000	0.000
125	A	129	PRO	0	0.010	0.023	31.576	0.154	0.154	0.000	0.000	0.000	0.000
126	A	130	PRO	0	0.015	-0.001	33.879	0.049	0.049	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.003	-0.009	32.650	-0.253	-0.253	0.000	0.000	0.000	0.000
128	A	132	ASN	0	-0.049	-0.032	29.999	-0.647	-0.647	0.000	0.000	0.000	0.000
129	A	133	PRO	0	-0.031	0.006	29.641	0.199	0.199	0.000	0.000	0.000	0.000
130	A	134	VAL	0	0.070	0.016	30.269	-0.319	-0.319	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.870	-0.918	31.386	-8.813	-8.813	0.000	0.000	0.000	0.000
132	A	136	VAL	0	-0.004	0.008	30.290	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	137	PRO	0	-0.002	0.000	32.751	0.172	0.172	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.099	0.052	36.503	-0.073	-0.073	0.000	0.000	0.000	0.000
135	A	139	ARG	1	0.936	0.965	38.021	7.901	7.901	0.000	0.000	0.000	0.000
136	A	140	ASP	-1	-0.896	-0.942	39.385	-7.231	-7.231	0.000	0.000	0.000	0.000
137	A	141	THR	0	-0.130	-0.077	40.610	0.155	0.155	0.000	0.000	0.000	0.000
138	A	142	TRP	0	-0.070	-0.044	34.748	0.025	0.025	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.920	0.962	41.246	7.109	7.109	0.000	0.000	0.000	0.000
140	A	144	LEU	0	-0.027	-0.017	40.091	-0.130	-0.130	0.000	0.000	0.000	0.000
141	A	145	SER	0	-0.040	-0.046	42.592	0.229	0.229	0.000	0.000	0.000	0.000
142	A	146	GLU	-1	-0.990	-0.990	44.667	-6.231	-6.231	0.000	0.000	0.000	0.000
143	A	147	ASP	-1	-0.819	-0.921	46.347	-6.749	-6.749	0.000	0.000	0.000	0.000
144	A	148	ALA	0	-0.043	-0.022	40.801	-0.077	-0.077	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.001	0.008	39.346	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	150	TYR	0	-0.012	-0.032	34.865	-0.093	-0.093	0.000	0.000	0.000	0.000
147	A	151	PHE	0	0.035	0.023	33.516	0.144	0.144	0.000	0.000	0.000	0.000
148	A	152	TYR	0	0.007	-0.010	27.180	-0.309	-0.309	0.000	0.000	0.000	0.000
149	A	153	TYR	0	-0.007	-0.020	28.215	0.310	0.310	0.000	0.000	0.000	0.000
150	A	154	CYS	0	-0.037	0.007	24.315	-0.395	-0.395	0.000	0.000	0.000	0.000
151	A	155	ASP	-1	-0.763	-0.861	23.663	-12.030	-12.030	0.000	0.000	0.000	0.000
152	A	156	ASN	0	0.025	0.015	19.039	0.336	0.336	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.736	-0.856	21.811	-12.317	-12.317	0.000	0.000	0.000	0.000
154	A	158	THR	0	-0.014	-0.034	17.279	0.112	0.112	0.000	0.000	0.000	0.000
155	A	159	ILE	0	-0.091	-0.055	19.926	-0.552	-0.552	0.000	0.000	0.000	0.000
156	A	160	GLN	0	0.054	0.010	22.070	-0.219	-0.219	0.000	0.000	0.000	0.000
157	A	161	GLY	0	0.030	0.021	21.930	0.137	0.137	0.000	0.000	0.000	0.000
158	A	162	ILE	0	-0.029	-0.004	22.867	0.216	0.216	0.000	0.000	0.000	0.000
159	A	163	GLU	-1	-0.775	-0.882	21.197	-14.725	-14.725	0.000	0.000	0.000	0.000
160	A	164	PHE	0	0.011	0.015	24.958	0.489	0.489	0.000	0.000	0.000	0.000
161	A	165	GLN	0	-0.006	-0.001	26.220	-0.707	-0.707	0.000	0.000	0.000	0.000
162	A	166	GLN	0	-0.013	0.001	28.041	-0.256	-0.256	0.000	0.000	0.000	0.000
163	A	167	PHE	0	0.018	0.002	26.963	0.004	0.004	0.000	0.000	0.000	0.000
164	A	168	PRO	0	0.006	0.003	31.137	0.270	0.270	0.000	0.000	0.000	0.000
165	A	169	ASP	-1	-0.951	-0.965	34.319	-7.887	-7.887	0.000	0.000	0.000	0.000
166	A	170	VAL	0	-0.009	-0.016	36.796	0.167	0.167	0.000	0.000	0.000	0.000
167	A	171	PRO	0	0.017	0.011	39.414	-0.063	-0.063	0.000	0.000	0.000	0.000
168	A	172	ALA	0	0.008	0.024	39.052	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	173	PRO	0	0.005	-0.001	36.011	-0.151	-0.151	0.000	0.000	0.000	0.000
170	A	174	LEU	0	0.005	0.003	31.817	-0.070	-0.070	0.000	0.000	0.000	0.000
171	A	175	ILE	0	-0.027	-0.018	29.768	-0.099	-0.099	0.000	0.000	0.000	0.000
172	A	176	ILE	0	0.013	0.004	25.858	0.017	0.017	0.000	0.000	0.000	0.000
173	A	177	ASP	-1	-0.781	-0.864	22.599	-13.613	-13.613	0.000	0.000	0.000	0.000
174	A	178	MET	0	0.030	-0.002	21.323	-0.120	-0.120	0.000	0.000	0.000	0.000
175	A	179	SER	0	-0.004	-0.033	18.625	-0.871	-0.871	0.000	0.000	0.000	0.000
176	A	180	SER	0	-0.034	0.003	16.324	-0.821	-0.821	0.000	0.000	0.000	0.000
177	A	181	ASN	0	-0.049	-0.044	16.657	-0.756	-0.756	0.000	0.000	0.000	0.000
178	A	182	PHE	0	0.072	0.062	17.366	0.296	0.296	0.000	0.000	0.000	0.000
179	A	183	LEU	0	0.023	0.020	15.954	-1.199	-1.199	0.000	0.000	0.000	0.000
180	A	184	SER	0	-0.014	0.012	16.333	-0.708	-0.708	0.000	0.000	0.000	0.000
181	A	185	ARG	1	0.864	0.907	17.231	13.022	13.022	0.000	0.000	0.000	0.000
182	A	186	PRO	0	-0.017	-0.005	20.763	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	187	ILE	0	0.021	0.026	23.033	0.046	0.046	0.000	0.000	0.000	0.000
184	A	188	THR	0	-0.012	-0.011	26.119	0.189	0.189	0.000	0.000	0.000	0.000
185	A	189	GLN	0	0.032	0.003	29.882	-0.178	-0.178	0.000	0.000	0.000	0.000
186	A	190	TRP	0	0.094	0.030	26.101	0.093	0.093	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.890	-0.949	32.516	-8.696	-8.696	0.000	0.000	0.000	0.000
188	A	192	LYS	1	0.917	0.971	33.763	8.785	8.785	0.000	0.000	0.000	0.000
189	A	193	VAL	0	-0.021	0.006	29.627	0.013	0.013	0.000	0.000	0.000	0.000
190	A	194	GLY	0	0.018	0.001	32.865	0.187	0.187	0.000	0.000	0.000	0.000
191	A	195	CYS	0	-0.100	-0.048	29.231	-0.155	-0.155	0.000	0.000	0.000	0.000
192	A	196	ILE	0	0.052	0.037	24.042	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	197	PHE	0	-0.011	-0.008	23.442	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	198	ALA	0	0.018	0.015	18.637	-0.111	-0.111	0.000	0.000	0.000	0.000
195	A	199	CYS	0	-0.029	0.006	17.683	-0.199	-0.199	0.000	0.000	0.000	0.000
196	A	200	ALA	0	0.088	0.021	14.046	-0.357	-0.357	0.000	0.000	0.000	0.000
197	A	201	GLN	0	-0.086	-0.051	11.933	-1.774	-1.774	0.000	0.000	0.000	0.000
198	A	202	LLP	-1	-0.809	-0.871	11.378	-16.452	-16.452	0.000	0.000	0.000	0.000
199	A	203	ASN	0	0.029	-0.040	10.706	-3.562	-3.562	0.000	0.000	0.000	0.000
200	A	204	PHE	0	-0.041	-0.006	11.543	-0.109	-0.109	0.000	0.000	0.000	0.000
201	A	205	GLY	0	0.074	0.037	9.414	0.614	0.614	0.000	0.000	0.000	0.000
202	A	206	LEU	0	-0.028	-0.002	10.503	-0.657	-0.657	0.000	0.000	0.000	0.000
203	A	207	ALA	0	0.012	0.010	12.439	1.173	1.173	0.000	0.000	0.000	0.000
204	A	208	GLY	0	0.021	0.000	14.756	0.072	0.072	0.000	0.000	0.000	0.000
205	A	209	MET	0	-0.072	-0.003	16.331	1.072	1.072	0.000	0.000	0.000	0.000
206	A	210	SER	0	0.009	-0.015	18.037	-0.774	-0.774	0.000	0.000	0.000	0.000
207	A	211	VAL	0	0.002	0.006	19.475	0.329	0.329	0.000	0.000	0.000	0.000
208	A	212	VAL	0	-0.033	-0.021	21.628	0.112	0.112	0.000	0.000	0.000	0.000
209	A	213	ILE	0	0.004	0.004	23.567	0.136	0.136	0.000	0.000	0.000	0.000
210	A	214	ILE	0	0.001	-0.006	27.129	0.151	0.151	0.000	0.000	0.000	0.000
211	A	215	ARG	1	0.869	0.956	30.894	8.480	8.480	0.000	0.000	0.000	0.000
212	A	216	LYS	1	0.896	0.920	33.933	8.939	8.939	0.000	0.000	0.000	0.000
213	A	217	ASP	-1	-0.773	-0.881	36.419	-7.987	-7.987	0.000	0.000	0.000	0.000
214	A	218	MET	0	-0.072	-0.022	35.121	0.201	0.201	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.040	-0.036	33.446	0.023	0.023	0.000	0.000	0.000	0.000
216	A	220	GLU	-1	-0.961	-0.960	37.666	-7.257	-7.257	0.000	0.000	0.000	0.000
217	A	221	ARG	1	0.814	0.906	39.163	8.003	8.003	0.000	0.000	0.000	0.000
218	A	222	PRO	0	0.007	0.028	40.895	-0.163	-0.163	0.000	0.000	0.000	0.000
219	A	223	VAL	0	0.002	-0.002	37.823	-0.074	-0.074	0.000	0.000	0.000	0.000
220	A	224	LYS	1	0.917	0.973	39.751	7.429	7.429	0.000	0.000	0.000	0.000
221	A	225	PRO	0	0.017	-0.008	40.681	-0.114	-0.114	0.000	0.000	0.000	0.000
222	A	226	PHE	0	-0.001	-0.018	40.699	-0.075	-0.075	0.000	0.000	0.000	0.000
223	A	227	CYS	0	0.018	0.036	35.583	-0.233	-0.233	0.000	0.000	0.000	0.000
224	A	228	PRO	0	0.004	-0.002	33.571	0.108	0.108	0.000	0.000	0.000	0.000
225	A	229	ILE	0	0.054	0.026	34.873	-0.167	-0.167	0.000	0.000	0.000	0.000
226	A	230	THR	0	-0.024	-0.017	30.345	0.024	0.024	0.000	0.000	0.000	0.000
227	A	231	MET	0	-0.002	0.018	29.966	-0.312	-0.312	0.000	0.000	0.000	0.000
228	A	232	ASP	-1	-0.783	-0.870	31.840	-8.377	-8.377	0.000	0.000	0.000	0.000
229	A	233	TYR	0	0.005	-0.053	27.873	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	234	ARG	1	0.800	0.889	32.715	8.110	8.110	0.000	0.000	0.000	0.000
231	A	235	ILE	0	-0.021	-0.002	33.868	0.039	0.039	0.000	0.000	0.000	0.000
232	A	236	GLN	0	-0.027	-0.036	29.169	-0.155	-0.155	0.000	0.000	0.000	0.000
233	A	237	VAL	0	0.014	0.009	31.677	-0.126	-0.126	0.000	0.000	0.000	0.000
234	A	238	LYS	1	0.926	0.969	32.912	7.867	7.867	0.000	0.000	0.000	0.000
235	A	239	ASN	0	-0.070	-0.034	33.359	0.271	0.271	0.000	0.000	0.000	0.000
236	A	240	ASN	0	0.000	0.006	30.429	-0.233	-0.233	0.000	0.000	0.000	0.000
237	A	241	CYS	0	-0.006	0.019	26.507	-0.406	-0.406	0.000	0.000	0.000	0.000
238	A	242	MET	0	-0.041	-0.004	27.514	-0.365	-0.365	0.000	0.000	0.000	0.000
239	A	243	TYR	0	0.034	0.023	29.814	0.391	0.391	0.000	0.000	0.000	0.000
240	A	244	ASN	0	-0.015	-0.020	28.212	0.244	0.244	0.000	0.000	0.000	0.000
241	A	245	THR	0	-0.023	-0.018	25.136	0.087	0.087	0.000	0.000	0.000	0.000
242	A	246	PRO	0	0.020	0.044	23.734	-0.102	-0.102	0.000	0.000	0.000	0.000
243	A	247	PRO	0	0.046	0.007	19.288	-0.075	-0.075	0.000	0.000	0.000	0.000
244	A	248	THR	0	0.021	0.004	19.363	-0.930	-0.930	0.000	0.000	0.000	0.000
245	A	249	PHE	0	0.076	0.028	11.552	-0.427	-0.427	0.000	0.000	0.000	0.000
246	A	250	ALA	0	0.014	0.000	14.775	-1.168	-1.168	0.000	0.000	0.000	0.000
247	A	251	ILE	0	-0.029	0.000	15.351	-0.688	-0.688	0.000	0.000	0.000	0.000
248	A	252	TYR	0	-0.023	-0.048	13.481	-0.730	-0.730	0.000	0.000	0.000	0.000
249	A	253	PHE	0	-0.040	-0.017	7.261	-0.958	-0.958	0.000	0.000	0.000	0.000
250	A	254	ALA	0	-0.015	-0.005	12.309	-1.237	-1.237	0.000	0.000	0.000	0.000
251	A	255	ASN	0	-0.003	-0.022	14.179	-0.345	-0.345	0.000	0.000	0.000	0.000
252	A	256	HIS	0	-0.046	-0.026	11.668	-0.271	-0.271	0.000	0.000	0.000	0.000
253	A	257	ILE	0	0.002	0.003	8.997	-0.982	-0.982	0.000	0.000	0.000	0.000
254	A	258	PHE	0	-0.032	-0.021	11.869	0.280	0.280	0.000	0.000	0.000	0.000
255	A	259	LYS	1	0.976	0.996	15.067	18.009	18.009	0.000	0.000	0.000	0.000
256	A	260	TRP	0	-0.022	-0.005	9.175	0.055	0.055	0.000	0.000	0.000	0.000
257	A	261	ILE	0	-0.029	-0.026	13.141	0.125	0.125	0.000	0.000	0.000	0.000
258	A	262	GLU	-1	-0.891	-0.958	14.761	-14.335	-14.335	0.000	0.000	0.000	0.000
259	A	263	GLU	-1	-0.904	-0.949	14.133	-20.532	-20.532	0.000	0.000	0.000	0.000
260	A	264	LYS	1	0.878	0.948	10.992	24.690	24.690	0.000	0.000	0.000	0.000
261	A	265	GLY	0	0.009	0.012	15.740	0.313	0.313	0.000	0.000	0.000	0.000
262	A	266	GLY	0	0.014	0.016	18.135	0.895	0.895	0.000	0.000	0.000	0.000
263	A	267	LEU	0	0.028	-0.001	18.249	-0.582	-0.582	0.000	0.000	0.000	0.000
264	A	268	ALA	0	0.021	0.003	19.894	-0.123	-0.123	0.000	0.000	0.000	0.000
265	A	269	ALA	0	0.029	0.025	18.361	0.133	0.133	0.000	0.000	0.000	0.000
266	A	270	MET	0	-0.045	-0.008	12.359	-0.858	-0.858	0.000	0.000	0.000	0.000
267	A	271	ASP	-1	-0.840	-0.931	16.782	-14.136	-14.136	0.000	0.000	0.000	0.000
268	A	272	ALA	0	-0.018	-0.001	19.574	0.083	0.083	0.000	0.000	0.000	0.000
269	A	273	LEU	0	0.049	0.021	13.849	-0.236	-0.236	0.000	0.000	0.000	0.000
270	A	274	ASN	0	-0.041	-0.046	14.025	-1.663	-1.663	0.000	0.000	0.000	0.000
271	A	275	LYS	1	0.895	0.949	16.312	12.940	12.940	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.971	-0.974	17.689	-15.803	-15.803	0.000	0.000	0.000	0.000
273	A	277	LYS	1	0.859	0.942	10.904	24.953	24.953	0.000	0.000	0.000	0.000
274	A	278	ALA	0	0.045	0.020	16.249	0.189	0.189	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.944	0.978	18.622	12.667	12.667	0.000	0.000	0.000	0.000
276	A	280	LYS	1	0.882	0.927	17.111	17.864	17.864	0.000	0.000	0.000	0.000
277	A	281	VAL	0	0.022	0.012	16.289	0.231	0.231	0.000	0.000	0.000	0.000
278	A	282	TYR	0	-0.046	-0.056	19.361	0.486	0.486	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.882	-0.932	22.844	-11.036	-11.036	0.000	0.000	0.000	0.000
280	A	284	ALA	0	-0.026	0.008	20.638	0.387	0.387	0.000	0.000	0.000	0.000
281	A	285	ILE	0	-0.090	-0.048	21.494	0.263	0.263	0.000	0.000	0.000	0.000
282	A	286	ASP	-1	-0.783	-0.878	24.207	-11.100	-11.100	0.000	0.000	0.000	0.000
283	A	287	SER	0	-0.091	-0.046	25.787	0.434	0.434	0.000	0.000	0.000	0.000
284	A	288	ASN	0	-0.016	-0.005	24.005	0.660	0.660	0.000	0.000	0.000	0.000
285	A	289	PRO	0	0.047	0.023	27.480	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	290	ASN	0	-0.044	-0.032	26.246	0.407	0.407	0.000	0.000	0.000	0.000
287	A	291	PHE	0	-0.028	-0.025	22.245	-0.281	-0.281	0.000	0.000	0.000	0.000
288	A	292	VAL	0	0.030	0.037	26.361	0.254	0.254	0.000	0.000	0.000	0.000
289	A	293	ASN	0	0.011	-0.018	24.084	0.055	0.055	0.000	0.000	0.000	0.000
290	A	294	ARG	1	0.859	0.903	27.234	9.650	9.650	0.000	0.000	0.000	0.000
291	A	295	ILE	0	-0.086	-0.006	26.221	0.382	0.382	0.000	0.000	0.000	0.000
292	A	296	LYS	1	0.894	0.931	28.979	8.665	8.665	0.000	0.000	0.000	0.000
293	A	297	PRO	0	0.019	-0.001	28.343	-0.308	-0.308	0.000	0.000	0.000	0.000
294	A	298	GLU	-1	-0.890	-0.955	28.053	-9.795	-9.795	0.000	0.000	0.000	0.000
295	A	299	TRP	0	-0.012	-0.009	28.337	-0.117	-0.117	0.000	0.000	0.000	0.000
296	A	300	ARG	1	0.747	0.867	24.211	11.335	11.335	0.000	0.000	0.000	0.000
297	A	301	SER	0	-0.026	-0.023	20.192	-0.481	-0.481	0.000	0.000	0.000	0.000
298	A	302	ARG	1	0.799	0.863	18.600	14.992	14.992	0.000	0.000	0.000	0.000
299	A	303	MET	0	-0.042	0.004	15.178	-1.294	-1.294	0.000	0.000	0.000	0.000
300	A	304	ASN	0	-0.029	-0.039	15.516	-0.764	-0.764	0.000	0.000	0.000	0.000
301	A	305	MET	0	0.026	0.027	15.952	0.802	0.802	0.000	0.000	0.000	0.000
302	A	306	PRO	0	-0.017	-0.009	19.714	-0.429	-0.429	0.000	0.000	0.000	0.000
303	A	307	PHE	0	-0.013	-0.005	18.578	0.284	0.284	0.000	0.000	0.000	0.000
304	A	308	PHE	0	-0.021	-0.005	23.554	-0.282	-0.282	0.000	0.000	0.000	0.000
305	A	309	ARG	1	0.928	0.948	25.992	10.614	10.614	0.000	0.000	0.000	0.000
306	A	310	PRO	0	0.006	0.009	27.871	0.071	0.071	0.000	0.000	0.000	0.000
307	A	311	ASP	-1	-0.862	-0.915	30.999	-9.347	-9.347	0.000	0.000	0.000	0.000
308	A	312	GLY	0	-0.002	-0.012	29.273	0.098	0.098	0.000	0.000	0.000	0.000
309	A	313	TYR	0	-0.003	-0.009	27.372	-0.146	-0.146	0.000	0.000	0.000	0.000
310	A	314	GLU	-1	-0.861	-0.936	31.371	-8.699	-8.699	0.000	0.000	0.000	0.000
311	A	315	ASN	0	-0.016	0.012	33.803	0.186	0.186	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.822	0.908	28.854	10.418	10.418	0.000	0.000	0.000	0.000
313	A	317	ASP	-1	-0.793	-0.918	29.802	-9.718	-9.718	0.000	0.000	0.000	0.000
314	A	318	LEU	0	0.002	-0.007	26.099	-0.367	-0.367	0.000	0.000	0.000	0.000
315	A	319	ASP	-1	-0.882	-0.925	25.622	-10.912	-10.912	0.000	0.000	0.000	0.000
316	A	320	ALA	0	-0.059	-0.030	26.241	-0.323	-0.323	0.000	0.000	0.000	0.000
317	A	321	ASP	-1	-0.827	-0.911	23.659	-12.336	-12.336	0.000	0.000	0.000	0.000
318	A	322	ALA	0	-0.012	-0.018	21.860	-0.695	-0.695	0.000	0.000	0.000	0.000
319	A	323	LYS	1	0.959	0.994	21.260	10.225	10.225	0.000	0.000	0.000	0.000
320	A	324	PHE	0	0.074	0.045	18.704	-0.440	-0.440	0.000	0.000	0.000	0.000
321	A	325	VAL	0	0.037	0.017	17.035	-0.794	-0.794	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.061	-0.037	16.504	-1.600	-1.600	0.000	0.000	0.000	0.000
323	A	327	PHE	0	0.010	0.026	16.672	-0.558	-0.558	0.000	0.000	0.000	0.000
324	A	328	CYS	0	-0.041	-0.016	14.310	-0.620	-0.620	0.000	0.000	0.000	0.000
325	A	329	THR	0	-0.021	-0.032	12.388	-1.533	-1.533	0.000	0.000	0.000	0.000
326	A	330	GLN	0	-0.063	-0.028	11.956	-0.881	-0.881	0.000	0.000	0.000	0.000
327	A	331	ARG	1	0.820	0.913	11.477	16.622	16.622	0.000	0.000	0.000	0.000
328	A	332	LYS	1	0.911	0.954	4.197	28.536	28.708	-0.001	-0.031	-0.141	0.000
329	A	333	LEU	0	0.014	0.024	7.858	-3.419	-3.419	0.000	0.000	0.000	0.000
330	A	334	LEU	0	-0.012	-0.017	7.089	1.655	1.655	0.000	0.000	0.000	0.000
331	A	335	THR	0	-0.032	-0.034	10.684	-0.316	-0.316	0.000	0.000	0.000	0.000
332	A	336	LEU	0	0.081	0.047	13.319	0.122	0.122	0.000	0.000	0.000	0.000
333	A	337	LYS	1	0.939	0.983	15.704	15.522	15.522	0.000	0.000	0.000	0.000
334	A	338	GLY	0	0.019	0.017	18.248	-0.657	-0.657	0.000	0.000	0.000	0.000
335	A	339	HIS	0	-0.002	-0.018	20.070	0.379	0.379	0.000	0.000	0.000	0.000
336	A	340	VAL	0	0.041	-0.001	21.587	0.407	0.407	0.000	0.000	0.000	0.000
337	A	341	SER	0	-0.065	-0.019	24.434	0.457	0.457	0.000	0.000	0.000	0.000
338	A	342	VAL	0	0.001	0.012	24.428	0.448	0.448	0.000	0.000	0.000	0.000
339	A	343	GLY	0	0.003	0.022	24.969	0.366	0.366	0.000	0.000	0.000	0.000
340	A	344	GLY	0	0.029	0.013	24.271	-0.210	-0.210	0.000	0.000	0.000	0.000
341	A	345	PHE	0	-0.032	-0.017	19.601	-0.561	-0.561	0.000	0.000	0.000	0.000
342	A	346	ARG	1	0.904	0.948	17.370	17.324	17.324	0.000	0.000	0.000	0.000
343	A	347	ALA	0	0.033	0.045	14.949	-1.032	-1.032	0.000	0.000	0.000	0.000
344	A	348	SER	0	-0.025	-0.010	12.847	1.591	1.591	0.000	0.000	0.000	0.000
345	A	349	CYS	0	-0.042	-0.032	11.181	-2.421	-2.421	0.000	0.000	0.000	0.000
346	A	350	TYR	0	0.015	-0.009	10.114	1.775	1.775	0.000	0.000	0.000	0.000
347	A	351	ASN	0	0.078	0.005	10.775	-0.311	-0.311	0.000	0.000	0.000	0.000
348	A	352	ALA	0	-0.030	-0.013	5.806	0.332	0.332	0.000	0.000	0.000	0.000
349	A	353	CYS	0	-0.095	-0.019	5.921	-5.494	-5.494	0.000	0.000	0.000	0.000
350	A	354	PRO	0	0.030	0.006	5.244	3.249	3.249	0.000	0.000	0.000	0.000
351	A	355	MET	0	0.075	0.047	8.020	1.354	1.354	0.000	0.000	0.000	0.000
352	A	356	GLU	-1	-0.847	-0.924	6.535	-31.902	-31.902	0.000	0.000	0.000	0.000
353	A	357	ALA	0	0.005	0.003	7.500	0.607	0.607	0.000	0.000	0.000	0.000
354	A	358	VAL	0	-0.003	-0.009	9.232	1.711	1.711	0.000	0.000	0.000	0.000
355	A	359	ASP	-1	-0.852	-0.930	12.553	-18.158	-18.158	0.000	0.000	0.000	0.000
356	A	360	ALA	0	-0.012	-0.002	10.466	1.316	1.316	0.000	0.000	0.000	0.000
357	A	361	LEU	0	-0.037	-0.021	12.408	1.090	1.090	0.000	0.000	0.000	0.000
358	A	362	VAL	0	0.035	0.006	14.259	1.192	1.192	0.000	0.000	0.000	0.000
359	A	363	GLN	0	-0.037	-0.012	15.497	1.174	1.174	0.000	0.000	0.000	0.000
360	A	364	ALA	0	-0.016	-0.001	15.385	0.800	0.800	0.000	0.000	0.000	0.000
361	A	365	MET	0	-0.041	-0.026	17.378	0.504	0.504	0.000	0.000	0.000	0.000
362	A	366	LYS	1	0.951	0.977	20.145	12.496	12.496	0.000	0.000	0.000	0.000
363	A	367	GLU	-1	-0.839	-0.927	18.092	-14.557	-14.557	0.000	0.000	0.000	0.000
364	A	368	TRP	0	-0.050	-0.008	21.510	0.141	0.141	0.000	0.000	0.000	0.000
365	A	369	PRO	0	-0.023	-0.006	22.608	0.313	0.313	0.000	0.000	0.000	0.000
366	A	370	GLY	0	0.033	0.015	25.758	0.412	0.412	0.000	0.000	0.000	0.000
367	A	371	PHE	0	-0.085	-0.029	24.051	0.114	0.114	0.000	0.000	0.000	0.000

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