FMO DATABASE

FMODB ID: 49ZGN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6304112.216003
FMO2-HF: Nuclear repulsion	6154442.231123
FMO2-HF: Total energy	-149669.98488
FMO2-MP2: Total energy	-150095.253898

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.
-60.538	-55.524	8.143	-4.445	-8.711	-0.024

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 : 0.943 / q_NPA : 0.963

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	-0.019	-0.026	3.489	-8.413	-6.209	0.003	-1.096	-1.111	0.002
4	A	8	ASN	0	-0.024	-0.018	6.045	7.621	7.621	0.000	0.000	0.000	0.000
5	A	9	PHE	0	0.052	0.022	7.648	-0.943	-0.943	0.000	0.000	0.000	0.000
6	A	10	SER	0	-0.042	-0.030	10.141	3.229	3.229	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.012	0.001	11.477	-0.644	-0.644	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.020	0.032	12.629	0.459	0.459	0.000	0.000	0.000	0.000
9	A	13	PRO	0	-0.004	-0.015	10.452	1.316	1.316	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.021	0.015	8.944	-0.224	-0.224	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.027	-0.011	4.763	-2.682	-2.616	-0.001	-0.002	-0.062	0.000
12	A	16	VAL	0	0.037	0.021	3.428	5.512	5.772	0.000	-0.056	-0.204	0.000
13	A	17	PRO	0	0.025	0.007	2.768	-18.404	-16.602	0.183	-1.028	-0.958	-0.012
14	A	18	LEU	0	-0.015	-0.008	2.417	-8.627	-6.354	2.103	-0.776	-3.599	-0.004
15	A	19	GLU	-1	-0.709	-0.835	3.983	-25.688	-25.469	0.020	-0.023	-0.215	0.000
16	A	20	CYS	0	-0.011	0.007	6.723	4.201	4.201	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.040	-0.021	2.011	-3.304	-5.261	5.836	-1.443	-2.437	-0.010
18	A	22	GLU	-1	-0.917	-0.971	5.877	-37.187	-37.187	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.796	0.863	8.179	28.130	28.130	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.020	0.009	8.985	1.978	1.978	0.000	0.000	0.000	0.000
21	A	25	ALA	0	-0.038	-0.020	8.893	2.000	2.000	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.021	-0.010	10.799	1.958	1.958	0.000	0.000	0.000	0.000
23	A	27	GLU	-1	-0.799	-0.865	13.586	-17.668	-17.668	0.000	0.000	0.000	0.000
24	A	28	MET	0	-0.047	-0.010	11.791	1.305	1.305	0.000	0.000	0.000	0.000
25	A	29	THR	0	0.002	-0.009	15.236	0.643	0.643	0.000	0.000	0.000	0.000
26	A	30	ASN	0	-0.013	-0.001	18.588	1.008	1.008	0.000	0.000	0.000	0.000
27	A	31	TRP	0	0.044	0.034	17.734	0.020	0.020	0.000	0.000	0.000	0.000
28	A	32	ARG	1	0.856	0.921	19.821	13.866	13.866	0.000	0.000	0.000	0.000
29	A	33	ASN	0	-0.033	-0.018	21.965	0.450	0.450	0.000	0.000	0.000	0.000
30	A	34	SER	0	-0.040	-0.021	22.981	0.633	0.633	0.000	0.000	0.000	0.000
31	A	35	GLY	0	-0.021	-0.013	24.477	0.506	0.506	0.000	0.000	0.000	0.000
32	A	36	MET	0	-0.036	-0.008	23.141	0.291	0.291	0.000	0.000	0.000	0.000
33	A	37	SER	0	0.039	0.021	17.282	-0.507	-0.507	0.000	0.000	0.000	0.000
34	A	38	VAL	0	-0.003	-0.013	16.119	0.644	0.644	0.000	0.000	0.000	0.000
35	A	39	ILE	0	-0.044	-0.034	15.067	0.421	0.421	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.907	-0.945	19.306	-13.106	-13.106	0.000	0.000	0.000	0.000
37	A	41	VAL	0	-0.022	0.013	22.527	0.744	0.744	0.000	0.000	0.000	0.000
38	A	42	SER	0	-0.025	-0.015	24.423	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	43	HIS	0	0.052	0.002	25.820	-0.206	-0.206	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.860	0.913	26.968	9.798	9.798	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.018	0.023	29.073	0.313	0.313	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.869	0.904	29.111	10.075	10.075	0.000	0.000	0.000	0.000
43	A	47	HIS	0	0.055	0.018	24.812	-0.258	-0.258	0.000	0.000	0.000	0.000
44	A	48	TRP	0	0.039	0.030	19.561	-0.446	-0.446	0.000	0.000	0.000	0.000
45	A	49	MET	0	-0.015	-0.018	24.750	-0.157	-0.157	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.805	-0.873	26.214	-11.015	-11.015	0.000	0.000	0.000	0.000
47	A	51	GLU	-1	-0.818	-0.895	18.769	-16.010	-16.010	0.000	0.000	0.000	0.000
48	A	52	GLN	0	0.050	0.024	21.994	-0.650	-0.650	0.000	0.000	0.000	0.000
49	A	53	LYS	1	0.839	0.921	23.449	10.697	10.697	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.753	-0.863	20.451	-14.885	-14.885	0.000	0.000	0.000	0.000
51	A	55	ALA	0	0.001	0.004	19.518	-0.204	-0.204	0.000	0.000	0.000	0.000
52	A	56	THR	0	-0.050	-0.046	20.876	-0.195	-0.195	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.817	-0.901	23.642	-10.969	-10.969	0.000	0.000	0.000	0.000
54	A	58	ARG	1	0.794	0.885	18.067	15.431	15.431	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.020	-0.002	19.034	-0.138	-0.138	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.842	0.906	21.258	10.525	10.525	0.000	0.000	0.000	0.000
57	A	61	THR	0	-0.010	-0.006	23.239	0.418	0.418	0.000	0.000	0.000	0.000
58	A	62	LEU	0	-0.052	-0.026	17.204	0.094	0.094	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.036	-0.035	21.413	0.044	0.044	0.000	0.000	0.000	0.000
60	A	64	GLN	0	-0.021	0.007	23.608	0.302	0.302	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.042	-0.001	25.266	0.338	0.338	0.000	0.000	0.000	0.000
62	A	66	PRO	0	0.038	0.032	27.991	0.184	0.184	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.816	-0.931	31.628	-9.878	-9.878	0.000	0.000	0.000	0.000
64	A	68	ASN	0	-0.043	-0.011	33.600	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	69	PHE	0	0.019	0.016	30.040	0.086	0.086	0.000	0.000	0.000	0.000
66	A	70	ASN	0	-0.021	-0.009	30.633	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	71	ILE	0	0.028	0.005	24.006	-0.129	-0.129	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.046	-0.030	25.909	0.194	0.194	0.000	0.000	0.000	0.000
69	A	73	PHE	0	0.028	0.005	19.217	-0.542	-0.542	0.000	0.000	0.000	0.000
70	A	74	VAL	0	-0.014	-0.016	22.691	0.510	0.510	0.000	0.000	0.000	0.000
71	A	75	ALA	0	0.009	-0.002	22.127	-0.663	-0.663	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.017	-0.002	21.762	0.514	0.514	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.032	0.031	20.394	-0.296	-0.296	0.000	0.000	0.000	0.000
74	A	78	ALA	0	0.046	-0.014	20.987	0.698	0.698	0.000	0.000	0.000	0.000
75	A	79	SER	0	-0.077	-0.078	22.743	0.723	0.723	0.000	0.000	0.000	0.000
76	A	80	LEU	0	-0.029	-0.006	25.037	0.484	0.484	0.000	0.000	0.000	0.000
77	A	81	GLN	0	0.037	0.017	24.068	0.885	0.885	0.000	0.000	0.000	0.000
78	A	82	PHE	0	-0.024	-0.013	25.097	0.342	0.342	0.000	0.000	0.000	0.000
79	A	83	SER	0	-0.019	-0.031	29.202	0.239	0.239	0.000	0.000	0.000	0.000
80	A	84	ALA	0	-0.022	-0.005	29.937	0.347	0.347	0.000	0.000	0.000	0.000
81	A	85	ILE	0	0.032	0.029	29.407	0.314	0.314	0.000	0.000	0.000	0.000
82	A	86	PRO	0	-0.021	-0.012	32.433	0.287	0.287	0.000	0.000	0.000	0.000
83	A	87	PHE	0	0.003	-0.004	34.543	0.215	0.215	0.000	0.000	0.000	0.000
84	A	88	ASN	0	-0.026	-0.019	33.404	0.360	0.360	0.000	0.000	0.000	0.000
85	A	89	PHE	0	0.047	0.016	31.678	0.122	0.122	0.000	0.000	0.000	0.000
86	A	90	ILE	0	0.009	0.019	37.278	0.076	0.076	0.000	0.000	0.000	0.000
87	A	91	GLY	0	0.039	0.022	40.135	0.140	0.140	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.887	-0.955	42.538	-6.689	-6.689	0.000	0.000	0.000	0.000
89	A	93	HIS	0	-0.104	-0.039	42.378	0.049	0.049	0.000	0.000	0.000	0.000
90	A	94	LYS	1	0.891	0.934	45.080	6.409	6.409	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.009	0.007	43.754	0.026	0.026	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.019	0.004	38.065	-0.102	-0.102	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.744	-0.828	38.512	-7.575	-7.575	0.000	0.000	0.000	0.000
94	A	98	TYR	0	-0.001	-0.011	32.250	-0.334	-0.334	0.000	0.000	0.000	0.000
95	A	99	LEU	0	-0.001	0.017	32.796	0.208	0.208	0.000	0.000	0.000	0.000
96	A	100	CYS	0	-0.050	-0.032	31.855	-0.363	-0.363	0.000	0.000	0.000	0.000
97	A	101	THR	0	0.068	0.027	28.279	0.248	0.248	0.000	0.000	0.000	0.000
98	A	102	GLY	0	0.000	-0.009	27.765	-0.130	-0.130	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.021	-0.006	25.514	0.369	0.369	0.000	0.000	0.000	0.000
100	A	104	TRP	0	0.012	0.002	20.697	0.292	0.292	0.000	0.000	0.000	0.000
101	A	105	SER	0	-0.021	-0.027	26.100	0.352	0.352	0.000	0.000	0.000	0.000
102	A	106	LYS	1	0.865	0.932	29.010	9.541	9.541	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.831	0.896	27.484	10.367	10.367	0.000	0.000	0.000	0.000
104	A	108	ALA	0	0.015	0.022	28.621	0.226	0.226	0.000	0.000	0.000	0.000
105	A	109	PHE	0	0.029	0.001	30.353	0.340	0.340	0.000	0.000	0.000	0.000
106	A	110	ASP	-1	-0.818	-0.899	32.873	-9.063	-9.063	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.775	-0.840	31.399	-9.188	-9.188	0.000	0.000	0.000	0.000
108	A	112	CYS	0	-0.023	0.003	33.709	0.311	0.311	0.000	0.000	0.000	0.000
109	A	113	LYS	1	0.896	0.940	36.034	7.929	7.929	0.000	0.000	0.000	0.000
110	A	114	ARG	1	0.824	0.899	34.523	9.139	9.139	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.072	-0.034	34.597	0.171	0.171	0.000	0.000	0.000	0.000
112	A	116	ALA	0	-0.027	0.013	38.733	0.180	0.180	0.000	0.000	0.000	0.000
113	A	117	PHE	0	0.042	0.010	37.610	0.157	0.157	0.000	0.000	0.000	0.000
114	A	118	PRO	0	0.010	-0.011	43.011	0.072	0.072	0.000	0.000	0.000	0.000
115	A	119	GLY	0	-0.016	-0.006	46.771	0.000	0.000	0.000	0.000	0.000	0.000
116	A	120	VAL	0	-0.017	0.003	41.760	0.007	0.007	0.000	0.000	0.000	0.000
117	A	121	THR	0	-0.021	-0.010	44.256	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	122	VAL	0	-0.014	-0.011	38.304	-0.101	-0.101	0.000	0.000	0.000	0.000
119	A	123	ASN	0	-0.034	-0.030	40.724	0.080	0.080	0.000	0.000	0.000	0.000
120	A	124	SER	0	-0.019	-0.007	37.431	-0.217	-0.217	0.000	0.000	0.000	0.000
121	A	125	VAL	0	0.010	0.002	37.528	0.168	0.168	0.000	0.000	0.000	0.000
122	A	126	ALA	0	0.007	-0.009	37.112	0.184	0.184	0.000	0.000	0.000	0.000
123	A	127	GLY	0	0.006	0.023	39.053	0.024	0.024	0.000	0.000	0.000	0.000
124	A	128	ASN	0	-0.044	-0.037	36.292	-0.338	-0.338	0.000	0.000	0.000	0.000
125	A	129	PRO	0	0.017	0.021	31.999	0.152	0.152	0.000	0.000	0.000	0.000
126	A	130	PRO	0	0.006	-0.003	34.423	0.044	0.044	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.006	-0.005	33.161	-0.250	-0.250	0.000	0.000	0.000	0.000
128	A	132	ASN	0	-0.049	-0.033	30.552	-0.655	-0.655	0.000	0.000	0.000	0.000
129	A	133	PRO	0	-0.025	0.010	30.026	0.196	0.196	0.000	0.000	0.000	0.000
130	A	134	VAL	0	0.070	0.017	30.569	-0.321	-0.321	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.850	-0.913	31.568	-8.799	-8.799	0.000	0.000	0.000	0.000
132	A	136	VAL	0	-0.003	0.010	30.558	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	137	PRO	0	-0.004	-0.001	33.028	0.172	0.172	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.095	0.051	36.778	-0.075	-0.075	0.000	0.000	0.000	0.000
135	A	139	ARG	1	0.935	0.962	38.090	7.903	7.903	0.000	0.000	0.000	0.000
136	A	140	ASP	-1	-0.891	-0.941	39.577	-7.318	-7.318	0.000	0.000	0.000	0.000
137	A	141	THR	0	-0.119	-0.069	40.837	0.167	0.167	0.000	0.000	0.000	0.000
138	A	142	TRP	0	-0.038	-0.033	34.825	0.024	0.024	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.887	0.950	41.493	7.158	7.158	0.000	0.000	0.000	0.000
140	A	144	LEU	0	-0.025	-0.011	40.035	-0.129	-0.129	0.000	0.000	0.000	0.000
141	A	145	SER	0	-0.032	-0.047	42.753	0.225	0.225	0.000	0.000	0.000	0.000
142	A	146	GLU	-1	-0.982	-0.986	44.886	-6.230	-6.230	0.000	0.000	0.000	0.000
143	A	147	ASP	-1	-0.791	-0.890	46.510	-6.771	-6.771	0.000	0.000	0.000	0.000
144	A	148	ALA	0	-0.033	-0.013	40.998	-0.072	-0.072	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.011	0.010	39.510	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	150	TYR	0	0.009	0.004	35.161	-0.187	-0.187	0.000	0.000	0.000	0.000
147	A	151	PHE	0	0.033	0.017	33.928	0.147	0.147	0.000	0.000	0.000	0.000
148	A	152	TYR	0	0.011	-0.003	27.408	-0.313	-0.313	0.000	0.000	0.000	0.000
149	A	153	TYR	0	-0.022	-0.044	28.080	0.343	0.343	0.000	0.000	0.000	0.000
150	A	154	CYS	0	-0.040	0.006	24.686	-0.403	-0.403	0.000	0.000	0.000	0.000
151	A	155	ASP	-1	-0.749	-0.836	23.731	-11.990	-11.990	0.000	0.000	0.000	0.000
152	A	156	ASN	0	0.020	0.013	19.285	0.199	0.199	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.727	-0.846	22.098	-12.276	-12.276	0.000	0.000	0.000	0.000
154	A	158	THR	0	0.003	-0.010	17.669	0.062	0.062	0.000	0.000	0.000	0.000
155	A	159	ILE	0	-0.084	-0.046	20.360	-0.563	-0.563	0.000	0.000	0.000	0.000
156	A	160	GLN	0	0.057	0.007	22.545	-0.297	-0.297	0.000	0.000	0.000	0.000
157	A	161	GLY	0	0.034	0.022	22.227	0.138	0.138	0.000	0.000	0.000	0.000
158	A	162	ILE	0	-0.035	-0.006	23.148	0.209	0.209	0.000	0.000	0.000	0.000
159	A	163	GLU	-1	-0.768	-0.856	21.535	-14.771	-14.771	0.000	0.000	0.000	0.000
160	A	164	PHE	0	0.020	0.019	25.163	0.475	0.475	0.000	0.000	0.000	0.000
161	A	165	GLN	0	-0.023	-0.011	26.312	-0.550	-0.550	0.000	0.000	0.000	0.000
162	A	166	GLN	0	-0.012	0.001	28.055	-0.155	-0.155	0.000	0.000	0.000	0.000
163	A	167	PHE	0	0.021	0.000	26.983	0.019	0.019	0.000	0.000	0.000	0.000
164	A	168	PRO	0	0.028	0.016	31.255	0.271	0.271	0.000	0.000	0.000	0.000
165	A	169	ASP	-1	-0.877	-0.927	34.412	-7.994	-7.994	0.000	0.000	0.000	0.000
166	A	170	VAL	0	-0.007	-0.011	36.740	0.175	0.175	0.000	0.000	0.000	0.000
167	A	171	PRO	0	0.021	0.013	39.509	-0.062	-0.062	0.000	0.000	0.000	0.000
168	A	172	ALA	0	-0.002	0.020	39.227	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	173	PRO	0	0.013	0.007	36.007	-0.145	-0.145	0.000	0.000	0.000	0.000
170	A	174	LEU	0	0.001	-0.003	31.874	-0.063	-0.063	0.000	0.000	0.000	0.000
171	A	175	ILE	0	-0.038	-0.024	30.010	-0.105	-0.105	0.000	0.000	0.000	0.000
172	A	176	ILE	0	0.014	0.005	26.081	0.019	0.019	0.000	0.000	0.000	0.000
173	A	177	ASP	-1	-0.774	-0.849	22.781	-13.596	-13.596	0.000	0.000	0.000	0.000
174	A	178	MET	0	0.027	-0.004	21.377	-0.098	-0.098	0.000	0.000	0.000	0.000
175	A	179	SER	0	-0.027	-0.054	18.835	-0.790	-0.790	0.000	0.000	0.000	0.000
176	A	180	SER	0	-0.033	-0.016	16.560	-0.772	-0.772	0.000	0.000	0.000	0.000
177	A	181	ASN	0	-0.042	-0.041	16.848	-0.756	-0.756	0.000	0.000	0.000	0.000
178	A	182	PHE	0	0.073	0.069	17.414	0.296	0.296	0.000	0.000	0.000	0.000
179	A	183	LEU	0	0.013	0.011	15.820	-1.188	-1.188	0.000	0.000	0.000	0.000
180	A	184	SER	0	-0.012	-0.006	16.161	-0.713	-0.713	0.000	0.000	0.000	0.000
181	A	185	ARG	1	0.836	0.889	17.143	12.961	12.961	0.000	0.000	0.000	0.000
182	A	186	PRO	0	-0.022	-0.008	20.631	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	187	ILE	0	0.020	0.025	22.992	0.052	0.052	0.000	0.000	0.000	0.000
184	A	188	THR	0	-0.019	-0.016	25.982	0.169	0.169	0.000	0.000	0.000	0.000
185	A	189	GLN	0	0.011	-0.005	29.733	-0.135	-0.135	0.000	0.000	0.000	0.000
186	A	190	TRP	0	0.082	0.021	25.794	0.081	0.081	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.831	-0.918	32.398	-8.805	-8.805	0.000	0.000	0.000	0.000
188	A	192	LYS	1	0.818	0.919	33.691	8.846	8.846	0.000	0.000	0.000	0.000
189	A	193	VAL	0	-0.023	0.003	29.569	0.016	0.016	0.000	0.000	0.000	0.000
190	A	194	GLY	0	0.020	0.009	32.849	0.187	0.187	0.000	0.000	0.000	0.000
191	A	195	CYS	0	-0.106	-0.056	29.055	-0.110	-0.110	0.000	0.000	0.000	0.000
192	A	196	ILE	0	0.057	0.041	24.106	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	197	PHE	0	-0.005	-0.010	23.710	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	198	ALA	0	0.020	0.016	18.759	-0.107	-0.107	0.000	0.000	0.000	0.000
195	A	199	CYS	0	-0.034	-0.005	18.200	-0.224	-0.224	0.000	0.000	0.000	0.000
196	A	200	ALA	0	0.075	0.019	14.244	-0.364	-0.364	0.000	0.000	0.000	0.000
197	A	201	GLN	0	-0.072	-0.048	12.166	-1.838	-1.838	0.000	0.000	0.000	0.000
198	A	202	LLP	-1	-0.808	-0.841	11.713	-16.762	-16.762	0.000	0.000	0.000	0.000
199	A	203	ASN	0	0.006	-0.048	10.893	-3.587	-3.587	0.000	0.000	0.000	0.000
200	A	204	PHE	0	-0.026	0.000	11.439	-0.174	-0.174	0.000	0.000	0.000	0.000
201	A	205	GLY	0	0.073	0.040	9.443	0.563	0.563	0.000	0.000	0.000	0.000
202	A	206	LEU	0	-0.031	-0.003	10.532	-0.537	-0.537	0.000	0.000	0.000	0.000
203	A	207	ALA	0	0.013	0.009	12.402	1.189	1.189	0.000	0.000	0.000	0.000
204	A	208	GLY	0	0.022	0.000	14.938	0.062	0.062	0.000	0.000	0.000	0.000
205	A	209	MET	0	-0.078	-0.012	16.211	1.097	1.097	0.000	0.000	0.000	0.000
206	A	210	SER	0	0.020	-0.003	18.179	-0.772	-0.772	0.000	0.000	0.000	0.000
207	A	211	VAL	0	-0.005	0.003	19.438	0.323	0.323	0.000	0.000	0.000	0.000
208	A	212	VAL	0	-0.032	-0.021	21.625	0.131	0.131	0.000	0.000	0.000	0.000
209	A	213	ILE	0	0.005	0.003	23.402	0.133	0.133	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.009	-0.008	27.071	0.150	0.150	0.000	0.000	0.000	0.000
211	A	215	ARG	1	0.843	0.935	30.851	8.490	8.490	0.000	0.000	0.000	0.000
212	A	216	LYS	1	0.876	0.906	33.857	9.058	9.058	0.000	0.000	0.000	0.000
213	A	217	ASP	-1	-0.768	-0.870	36.322	-8.082	-8.082	0.000	0.000	0.000	0.000
214	A	218	MET	0	-0.077	-0.027	35.206	0.207	0.207	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.045	-0.038	33.409	0.021	0.021	0.000	0.000	0.000	0.000
216	A	220	GLU	-1	-0.931	-0.954	37.660	-7.291	-7.291	0.000	0.000	0.000	0.000
217	A	221	ARG	1	0.807	0.899	39.160	8.047	8.047	0.000	0.000	0.000	0.000
218	A	222	PRO	0	0.004	0.016	40.946	-0.151	-0.151	0.000	0.000	0.000	0.000
219	A	223	VAL	0	-0.003	-0.002	37.880	-0.069	-0.069	0.000	0.000	0.000	0.000
220	A	224	LYS	1	0.884	0.950	39.913	7.308	7.308	0.000	0.000	0.000	0.000
221	A	225	PRO	0	0.008	-0.013	40.863	-0.117	-0.117	0.000	0.000	0.000	0.000
222	A	226	PHE	0	-0.002	-0.015	40.925	-0.075	-0.075	0.000	0.000	0.000	0.000
223	A	227	CYS	0	0.018	0.036	35.815	-0.238	-0.238	0.000	0.000	0.000	0.000
224	A	228	PRO	0	0.003	-0.001	33.620	0.107	0.107	0.000	0.000	0.000	0.000
225	A	229	ILE	0	0.048	0.022	34.972	-0.161	-0.161	0.000	0.000	0.000	0.000
226	A	230	THR	0	-0.019	-0.013	30.289	0.026	0.026	0.000	0.000	0.000	0.000
227	A	231	MET	0	-0.002	0.011	30.094	-0.320	-0.320	0.000	0.000	0.000	0.000
228	A	232	ASP	-1	-0.770	-0.852	31.979	-8.423	-8.423	0.000	0.000	0.000	0.000
229	A	233	TYR	0	0.012	-0.040	27.904	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	234	ARG	1	0.795	0.879	32.748	8.140	8.140	0.000	0.000	0.000	0.000
231	A	235	ILE	0	-0.018	-0.001	33.859	0.037	0.037	0.000	0.000	0.000	0.000
232	A	236	GLN	0	-0.021	-0.019	29.389	-0.125	-0.125	0.000	0.000	0.000	0.000
233	A	237	VAL	0	0.014	0.012	31.592	-0.128	-0.128	0.000	0.000	0.000	0.000
234	A	238	LYS	1	0.926	0.969	32.817	7.964	7.964	0.000	0.000	0.000	0.000
235	A	239	ASN	0	-0.088	-0.050	33.239	0.311	0.311	0.000	0.000	0.000	0.000
236	A	240	ASN	0	-0.001	0.006	30.256	-0.265	-0.265	0.000	0.000	0.000	0.000
237	A	241	CYS	0	0.010	0.029	26.390	-0.357	-0.357	0.000	0.000	0.000	0.000
238	A	242	MET	0	-0.046	-0.008	27.295	-0.421	-0.421	0.000	0.000	0.000	0.000
239	A	243	TYR	0	0.028	0.022	29.523	0.325	0.325	0.000	0.000	0.000	0.000
240	A	244	ASN	0	0.006	-0.009	27.824	0.358	0.358	0.000	0.000	0.000	0.000
241	A	245	THR	0	-0.024	-0.021	24.856	0.070	0.070	0.000	0.000	0.000	0.000
242	A	246	PRO	0	0.014	0.039	23.388	-0.076	-0.076	0.000	0.000	0.000	0.000
243	A	247	PRO	0	0.037	0.003	19.114	-0.078	-0.078	0.000	0.000	0.000	0.000
244	A	248	THR	0	0.024	0.010	19.051	-0.949	-0.949	0.000	0.000	0.000	0.000
245	A	249	PHE	0	0.083	0.030	11.134	-0.443	-0.443	0.000	0.000	0.000	0.000
246	A	250	ALA	0	0.013	-0.001	14.462	-1.217	-1.217	0.000	0.000	0.000	0.000
247	A	251	ILE	0	-0.018	0.003	15.233	-0.718	-0.718	0.000	0.000	0.000	0.000
248	A	252	TYR	0	-0.031	-0.049	12.906	-0.687	-0.687	0.000	0.000	0.000	0.000
249	A	253	PHE	0	-0.043	-0.017	6.836	-0.954	-0.954	0.000	0.000	0.000	0.000
250	A	254	ALA	0	-0.001	0.002	12.010	-1.295	-1.295	0.000	0.000	0.000	0.000
251	A	255	ASN	0	-0.021	-0.050	13.956	-0.354	-0.354	0.000	0.000	0.000	0.000
252	A	256	HIS	0	-0.036	-0.021	11.175	-0.342	-0.342	0.000	0.000	0.000	0.000
253	A	257	ILE	0	-0.001	-0.002	8.678	-1.029	-1.029	0.000	0.000	0.000	0.000
254	A	258	PHE	0	-0.038	-0.022	11.469	0.337	0.337	0.000	0.000	0.000	0.000
255	A	259	LYS	1	0.913	0.970	14.558	17.571	17.571	0.000	0.000	0.000	0.000
256	A	260	TRP	0	-0.035	-0.020	8.676	0.013	0.013	0.000	0.000	0.000	0.000
257	A	261	ILE	0	-0.026	-0.027	12.618	0.169	0.169	0.000	0.000	0.000	0.000
258	A	262	GLU	-1	-0.848	-0.918	14.377	-14.743	-14.743	0.000	0.000	0.000	0.000
259	A	263	GLU	-1	-0.830	-0.882	13.457	-22.128	-22.128	0.000	0.000	0.000	0.000
260	A	264	LYS	1	0.777	0.879	11.012	25.311	25.311	0.000	0.000	0.000	0.000
261	A	265	GLY	0	0.015	0.017	15.597	0.363	0.363	0.000	0.000	0.000	0.000
262	A	266	GLY	0	0.013	0.015	18.018	0.922	0.922	0.000	0.000	0.000	0.000
263	A	267	LEU	0	0.021	-0.006	17.941	-0.592	-0.592	0.000	0.000	0.000	0.000
264	A	268	ALA	0	0.015	0.002	19.718	-0.114	-0.114	0.000	0.000	0.000	0.000
265	A	269	ALA	0	0.031	0.026	18.283	0.141	0.141	0.000	0.000	0.000	0.000
266	A	270	MET	0	-0.026	-0.001	12.226	-0.786	-0.786	0.000	0.000	0.000	0.000
267	A	271	ASP	-1	-0.779	-0.872	16.709	-14.117	-14.117	0.000	0.000	0.000	0.000
268	A	272	ALA	0	-0.016	0.000	19.519	0.093	0.093	0.000	0.000	0.000	0.000
269	A	273	LEU	0	0.058	0.027	13.748	-0.206	-0.206	0.000	0.000	0.000	0.000
270	A	274	ASN	0	-0.034	-0.043	13.939	-1.781	-1.781	0.000	0.000	0.000	0.000
271	A	275	LYS	1	0.857	0.911	16.265	13.072	13.072	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.948	-0.962	17.558	-15.975	-15.975	0.000	0.000	0.000	0.000
273	A	277	LYS	1	0.830	0.929	11.043	24.552	24.552	0.000	0.000	0.000	0.000
274	A	278	ALA	0	0.046	0.018	16.193	0.219	0.219	0.000	0.000	0.000	0.000
275	A	279	LYS	1	0.895	0.957	18.604	12.660	12.660	0.000	0.000	0.000	0.000
276	A	280	LYS	1	0.814	0.866	16.273	18.473	18.473	0.000	0.000	0.000	0.000
277	A	281	VAL	0	0.020	0.009	16.264	0.280	0.280	0.000	0.000	0.000	0.000
278	A	282	TYR	0	-0.038	-0.056	19.354	0.552	0.552	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.877	-0.920	22.846	-11.090	-11.090	0.000	0.000	0.000	0.000
280	A	284	ALA	0	-0.006	0.010	20.573	0.442	0.442	0.000	0.000	0.000	0.000
281	A	285	ILE	0	-0.074	-0.040	21.471	0.299	0.299	0.000	0.000	0.000	0.000
282	A	286	ASP	-1	-0.784	-0.865	24.175	-11.121	-11.121	0.000	0.000	0.000	0.000
283	A	287	SER	0	-0.092	-0.050	25.755	0.430	0.430	0.000	0.000	0.000	0.000
284	A	288	ASN	0	-0.018	-0.010	23.842	0.656	0.656	0.000	0.000	0.000	0.000
285	A	289	PRO	0	0.049	0.023	27.431	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	290	ASN	0	-0.028	-0.010	26.273	0.365	0.365	0.000	0.000	0.000	0.000
287	A	291	PHE	0	-0.033	-0.025	22.168	-0.265	-0.265	0.000	0.000	0.000	0.000
288	A	292	VAL	0	0.025	0.032	26.341	0.249	0.249	0.000	0.000	0.000	0.000
289	A	293	ASN	0	0.007	-0.027	24.100	0.035	0.035	0.000	0.000	0.000	0.000
290	A	294	ARG	1	0.831	0.885	27.296	9.599	9.599	0.000	0.000	0.000	0.000
291	A	295	ILE	0	-0.080	-0.006	26.210	0.380	0.380	0.000	0.000	0.000	0.000
292	A	296	LYS	1	0.874	0.931	29.040	8.641	8.641	0.000	0.000	0.000	0.000
293	A	297	PRO	0	0.022	0.003	28.353	-0.301	-0.301	0.000	0.000	0.000	0.000
294	A	298	GLU	-1	-0.874	-0.948	28.064	-9.902	-9.902	0.000	0.000	0.000	0.000
295	A	299	TRP	0	0.012	-0.007	28.363	-0.130	-0.130	0.000	0.000	0.000	0.000
296	A	300	ARG	1	0.741	0.859	24.306	11.283	11.283	0.000	0.000	0.000	0.000
297	A	301	SER	0	-0.024	-0.016	20.353	-0.470	-0.470	0.000	0.000	0.000	0.000
298	A	302	ARG	1	0.779	0.835	18.700	14.952	14.952	0.000	0.000	0.000	0.000
299	A	303	MET	0	-0.036	0.009	14.903	-1.205	-1.205	0.000	0.000	0.000	0.000
300	A	304	ASN	0	-0.026	-0.045	15.658	-0.762	-0.762	0.000	0.000	0.000	0.000
301	A	305	MET	0	0.031	0.030	16.021	0.762	0.762	0.000	0.000	0.000	0.000
302	A	306	PRO	0	-0.025	-0.010	19.792	-0.415	-0.415	0.000	0.000	0.000	0.000
303	A	307	PHE	0	-0.004	-0.003	18.558	0.282	0.282	0.000	0.000	0.000	0.000
304	A	308	PHE	0	-0.022	-0.008	23.568	-0.267	-0.267	0.000	0.000	0.000	0.000
305	A	309	ARG	1	0.920	0.939	26.001	10.563	10.563	0.000	0.000	0.000	0.000
306	A	310	PRO	0	0.001	0.007	27.870	0.078	0.078	0.000	0.000	0.000	0.000
307	A	311	ASP	-1	-0.854	-0.910	30.991	-9.356	-9.356	0.000	0.000	0.000	0.000
308	A	312	GLY	0	0.002	-0.010	29.290	0.105	0.105	0.000	0.000	0.000	0.000
309	A	313	TYR	0	0.007	0.004	27.360	-0.137	-0.137	0.000	0.000	0.000	0.000
310	A	314	GLU	-1	-0.829	-0.915	31.531	-8.755	-8.755	0.000	0.000	0.000	0.000
311	A	315	ASN	0	-0.021	0.010	33.828	0.173	0.173	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.803	0.895	29.252	10.323	10.323	0.000	0.000	0.000	0.000
313	A	317	ASP	-1	-0.775	-0.898	29.830	-9.747	-9.747	0.000	0.000	0.000	0.000
314	A	318	LEU	0	0.004	-0.010	26.536	-0.341	-0.341	0.000	0.000	0.000	0.000
315	A	319	ASP	-1	-0.837	-0.904	25.646	-10.912	-10.912	0.000	0.000	0.000	0.000
316	A	320	ALA	0	-0.033	-0.014	26.265	-0.318	-0.318	0.000	0.000	0.000	0.000
317	A	321	ASP	-1	-0.827	-0.916	23.768	-12.114	-12.114	0.000	0.000	0.000	0.000
318	A	322	ALA	0	-0.016	-0.017	21.881	-0.664	-0.664	0.000	0.000	0.000	0.000
319	A	323	LYS	1	0.858	0.932	21.284	10.193	10.193	0.000	0.000	0.000	0.000
320	A	324	PHE	0	0.073	0.044	18.649	-0.449	-0.449	0.000	0.000	0.000	0.000
321	A	325	VAL	0	0.036	0.015	17.121	-0.782	-0.782	0.000	0.000	0.000	0.000
322	A	326	ASN	0	-0.056	-0.028	16.504	-1.544	-1.544	0.000	0.000	0.000	0.000
323	A	327	PHE	0	0.021	0.028	16.673	-0.575	-0.575	0.000	0.000	0.000	0.000
324	A	328	CYS	0	-0.049	-0.019	14.399	-0.624	-0.624	0.000	0.000	0.000	0.000
325	A	329	THR	0	-0.028	-0.039	12.426	-1.492	-1.492	0.000	0.000	0.000	0.000
326	A	330	GLN	0	-0.052	-0.024	11.956	-0.766	-0.766	0.000	0.000	0.000	0.000
327	A	331	ARG	1	0.805	0.894	11.615	16.347	16.347	0.000	0.000	0.000	0.000
328	A	332	LYS	1	0.909	0.948	4.463	27.323	27.470	-0.001	-0.021	-0.125	0.000
329	A	333	LEU	0	0.013	0.023	7.858	-3.320	-3.320	0.000	0.000	0.000	0.000
330	A	334	LEU	0	-0.010	-0.014	7.180	1.678	1.678	0.000	0.000	0.000	0.000
331	A	335	THR	0	-0.028	-0.034	10.707	-0.474	-0.474	0.000	0.000	0.000	0.000
332	A	336	LEU	0	0.080	0.049	13.382	0.136	0.136	0.000	0.000	0.000	0.000
333	A	337	LYS	1	0.936	0.980	15.735	15.124	15.124	0.000	0.000	0.000	0.000
334	A	338	GLY	0	0.022	0.020	18.652	-0.631	-0.631	0.000	0.000	0.000	0.000
335	A	339	HIS	0	0.006	0.003	20.890	0.342	0.342	0.000	0.000	0.000	0.000
336	A	340	VAL	0	0.033	-0.005	22.189	0.403	0.403	0.000	0.000	0.000	0.000
337	A	341	SER	0	-0.057	-0.033	25.071	0.433	0.433	0.000	0.000	0.000	0.000
338	A	342	VAL	0	0.000	0.010	24.920	0.437	0.437	0.000	0.000	0.000	0.000
339	A	343	GLY	0	0.007	0.023	25.128	0.349	0.349	0.000	0.000	0.000	0.000
340	A	344	GLY	0	0.019	0.014	24.301	-0.215	-0.215	0.000	0.000	0.000	0.000
341	A	345	PHE	0	-0.027	-0.012	19.628	-0.533	-0.533	0.000	0.000	0.000	0.000
342	A	346	ARG	1	0.899	0.943	17.581	17.070	17.070	0.000	0.000	0.000	0.000
343	A	347	ALA	0	0.037	0.047	15.065	-1.009	-1.009	0.000	0.000	0.000	0.000
344	A	348	SER	0	-0.027	-0.017	13.070	1.630	1.630	0.000	0.000	0.000	0.000
345	A	349	CYS	0	-0.040	-0.022	11.229	-2.337	-2.337	0.000	0.000	0.000	0.000
346	A	350	TYR	0	0.004	-0.008	10.318	1.751	1.751	0.000	0.000	0.000	0.000
347	A	351	ASN	0	0.075	0.007	10.775	-0.227	-0.227	0.000	0.000	0.000	0.000
348	A	352	ALA	0	-0.029	-0.011	5.683	0.302	0.302	0.000	0.000	0.000	0.000
349	A	353	CYS	0	-0.103	-0.025	5.872	-5.716	-5.716	0.000	0.000	0.000	0.000
350	A	354	PRO	0	0.041	0.012	5.128	3.080	3.080	0.000	0.000	0.000	0.000
351	A	355	MET	0	0.063	0.049	7.912	1.291	1.291	0.000	0.000	0.000	0.000
352	A	356	GLU	-1	-0.830	-0.889	6.634	-31.931	-31.931	0.000	0.000	0.000	0.000
353	A	357	ALA	0	0.005	0.006	7.429	0.727	0.727	0.000	0.000	0.000	0.000
354	A	358	VAL	0	0.007	-0.003	9.166	1.773	1.773	0.000	0.000	0.000	0.000
355	A	359	ASP	-1	-0.804	-0.886	12.769	-17.772	-17.772	0.000	0.000	0.000	0.000
356	A	360	ALA	0	0.005	0.009	10.505	1.332	1.332	0.000	0.000	0.000	0.000
357	A	361	LEU	0	-0.033	-0.017	12.465	1.105	1.105	0.000	0.000	0.000	0.000
358	A	362	VAL	0	0.026	0.001	14.206	1.217	1.217	0.000	0.000	0.000	0.000
359	A	363	GLN	0	-0.052	-0.027	15.519	1.214	1.214	0.000	0.000	0.000	0.000
360	A	364	ALA	0	-0.019	-0.004	15.439	0.814	0.814	0.000	0.000	0.000	0.000
361	A	365	MET	0	-0.036	-0.022	17.447	0.546	0.546	0.000	0.000	0.000	0.000
362	A	366	LYS	1	0.939	0.969	20.094	12.447	12.447	0.000	0.000	0.000	0.000
363	A	367	GLU	-1	-0.802	-0.881	18.266	-14.581	-14.581	0.000	0.000	0.000	0.000
364	A	368	TRP	0	-0.034	-0.008	21.579	0.137	0.137	0.000	0.000	0.000	0.000
365	A	369	PRO	0	-0.022	-0.006	22.701	0.304	0.304	0.000	0.000	0.000	0.000
366	A	370	GLY	0	0.018	0.010	25.870	0.404	0.404	0.000	0.000	0.000	0.000
367	A	371	PHE	0	-0.077	-0.030	23.973	0.096	0.096	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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