FMO DATABASE

FMODB ID: 6G6KZ

Calculation Name: 3KW3-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: 3KW3

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-26

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	344
LigandCharge	LLP=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5167516.57138
FMO2-HF: Nuclear repulsion	5035415.083716
FMO2-HF: Total energy	-132101.487664
FMO2-MP2: Total energy	-132492.2728

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:13:PHE)

Summations of interaction energy for fragment #1(A:13:PHE)

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.
-2.207	1.429	0.151	-1.765	-2.024	-0.002

Interaction energy analysis for fragmet #1(A:13:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.017

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	15	ALA	0	0.007	-0.002	3.000	-4.007	-0.463	0.152	-1.760	-1.937	-0.002
4	A	16	THR	0	0.032	0.003	5.189	0.144	0.236	-0.001	-0.005	-0.087	0.000
5	A	17	ALA	0	0.042	0.022	7.430	0.378	0.378	0.000	0.000	0.000	0.000
6	A	18	ILE	0	-0.049	-0.028	9.066	-0.149	-0.149	0.000	0.000	0.000	0.000
7	A	19	ALA	0	0.028	0.023	11.415	0.110	0.110	0.000	0.000	0.000	0.000
8	A	20	THR	0	-0.048	-0.031	14.327	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	21	ILE	0	0.003	-0.005	16.375	0.038	0.038	0.000	0.000	0.000	0.000
10	A	22	ASP	-1	-0.806	-0.928	19.239	-0.242	-0.242	0.000	0.000	0.000	0.000
11	A	23	VAL	0	0.040	0.005	21.301	0.018	0.018	0.000	0.000	0.000	0.000
12	A	24	ARG	1	0.894	0.944	23.906	0.197	0.197	0.000	0.000	0.000	0.000
13	A	25	ALA	0	0.019	0.029	25.958	0.017	0.017	0.000	0.000	0.000	0.000
14	A	26	ILE	0	0.030	0.023	23.548	0.012	0.012	0.000	0.000	0.000	0.000
15	A	27	VAL	0	-0.016	-0.004	27.776	0.015	0.015	0.000	0.000	0.000	0.000
16	A	28	ALA	0	-0.041	-0.020	30.100	0.012	0.012	0.000	0.000	0.000	0.000
17	A	29	ASN	0	0.017	0.024	29.181	0.018	0.018	0.000	0.000	0.000	0.000
18	A	30	TYR	0	-0.009	-0.032	31.873	0.008	0.008	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.882	0.945	33.652	0.123	0.123	0.000	0.000	0.000	0.000
20	A	32	THR	0	-0.026	-0.024	35.309	0.008	0.008	0.000	0.000	0.000	0.000
21	A	33	LEU	0	0.003	0.001	34.478	0.006	0.006	0.000	0.000	0.000	0.000
22	A	34	ALA	0	-0.001	-0.003	37.855	0.006	0.006	0.000	0.000	0.000	0.000
23	A	35	GLN	0	-0.033	-0.033	39.420	0.003	0.003	0.000	0.000	0.000	0.000
24	A	36	HIS	0	-0.032	0.000	41.065	0.002	0.002	0.000	0.000	0.000	0.000
25	A	37	VAL	0	-0.021	-0.017	41.407	0.004	0.004	0.000	0.000	0.000	0.000
26	A	38	ALA	0	-0.017	0.030	43.986	0.003	0.003	0.000	0.000	0.000	0.000
27	A	39	PRO	0	-0.042	-0.030	45.415	0.002	0.002	0.000	0.000	0.000	0.000
28	A	40	THR	0	-0.024	-0.009	44.185	0.001	0.001	0.000	0.000	0.000	0.000
29	A	41	GLU	-1	-0.864	-0.910	40.487	-0.091	-0.091	0.000	0.000	0.000	0.000
30	A	42	CYS	0	0.012	0.008	36.947	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	43	SER	0	-0.019	-0.011	36.376	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	44	ALA	0	0.033	-0.003	31.223	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	45	VAL	0	-0.024	-0.001	31.322	0.001	0.001	0.000	0.000	0.000	0.000
34	A	46	VAL	0	0.009	-0.004	26.936	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	47	LLP	-2	-1.499	-1.617	26.759	-0.285	-0.285	0.000	0.000	0.000	0.000
36	A	48	ALA	0	0.042	0.011	24.955	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	49	ASN	0	-0.002	-0.001	18.546	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	50	ALA	0	0.000	0.001	22.062	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	51	TYR	0	-0.023	-0.040	23.804	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	52	GLY	0	0.025	0.022	20.480	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.040	-0.015	18.805	-0.051	-0.051	0.000	0.000	0.000	0.000
42	A	54	GLY	0	-0.007	-0.009	19.068	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	55	ALA	0	0.039	0.001	19.791	0.013	0.013	0.000	0.000	0.000	0.000
44	A	56	HIS	0	0.027	0.028	16.031	0.031	0.031	0.000	0.000	0.000	0.000
45	A	57	LYS	1	0.899	0.953	17.235	0.317	0.317	0.000	0.000	0.000	0.000
46	A	58	ILE	0	0.017	0.004	21.492	0.018	0.018	0.000	0.000	0.000	0.000
47	A	59	ALA	0	0.019	0.012	24.343	0.014	0.014	0.000	0.000	0.000	0.000
48	A	60	PRO	0	0.044	0.022	24.438	0.013	0.013	0.000	0.000	0.000	0.000
49	A	61	ALA	0	-0.038	-0.012	25.698	0.012	0.012	0.000	0.000	0.000	0.000
50	A	62	LEU	0	0.031	-0.002	27.662	0.011	0.011	0.000	0.000	0.000	0.000
51	A	63	TYR	0	-0.015	-0.011	30.162	0.010	0.010	0.000	0.000	0.000	0.000
52	A	64	GLN	0	-0.003	0.004	29.882	0.012	0.012	0.000	0.000	0.000	0.000
53	A	65	ALA	0	-0.080	-0.035	32.117	0.007	0.007	0.000	0.000	0.000	0.000
54	A	66	GLY	0	-0.009	-0.009	33.863	0.005	0.005	0.000	0.000	0.000	0.000
55	A	67	CYS	0	-0.064	0.005	33.284	0.004	0.004	0.000	0.000	0.000	0.000
56	A	68	ARG	1	0.882	0.920	34.839	0.098	0.098	0.000	0.000	0.000	0.000
57	A	69	THR	0	-0.001	-0.009	36.575	0.003	0.003	0.000	0.000	0.000	0.000
58	A	70	PHE	0	0.010	-0.003	30.242	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	71	PHE	0	0.016	0.006	33.041	0.006	0.006	0.000	0.000	0.000	0.000
60	A	72	VAL	0	-0.023	-0.010	28.445	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	73	ALA	0	0.021	0.012	29.631	0.009	0.009	0.000	0.000	0.000	0.000
62	A	74	GLN	0	-0.019	-0.022	27.009	0.016	0.016	0.000	0.000	0.000	0.000
63	A	75	ILE	0	0.070	0.025	29.906	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	76	GLU	-1	-0.884	-0.943	24.651	-0.144	-0.144	0.000	0.000	0.000	0.000
65	A	77	GLU	-1	-0.788	-0.900	25.429	-0.192	-0.192	0.000	0.000	0.000	0.000
66	A	78	ALA	0	0.000	0.000	26.817	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	79	LEU	0	0.014	-0.005	27.662	0.004	0.004	0.000	0.000	0.000	0.000
68	A	80	GLN	0	0.009	-0.002	22.406	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	81	LEU	0	-0.008	-0.013	25.320	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	82	LYS	1	0.869	0.930	27.593	0.097	0.097	0.000	0.000	0.000	0.000
71	A	83	ALA	0	-0.019	0.013	25.341	0.006	0.006	0.000	0.000	0.000	0.000
72	A	84	VAL	0	-0.079	-0.036	22.989	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	85	LEU	0	-0.043	-0.017	26.303	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	86	PRO	0	-0.002	0.004	29.859	0.005	0.005	0.000	0.000	0.000	0.000
75	A	87	GLU	-1	-0.852	-0.931	33.164	-0.086	-0.086	0.000	0.000	0.000	0.000
76	A	88	ASN	0	-0.060	0.012	36.254	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	89	VAL	0	-0.010	-0.018	33.246	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	90	MET	0	-0.022	0.003	36.583	0.004	0.004	0.000	0.000	0.000	0.000
79	A	91	ILE	0	0.026	0.009	31.346	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	92	ALA	0	0.010	-0.003	34.670	0.006	0.006	0.000	0.000	0.000	0.000
81	A	93	LEU	0	-0.018	-0.010	32.743	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	94	LEU	0	0.020	-0.003	33.343	0.006	0.006	0.000	0.000	0.000	0.000
83	A	95	ASN	0	-0.007	-0.010	32.547	0.004	0.004	0.000	0.000	0.000	0.000
84	A	96	GLY	0	-0.031	0.011	35.967	0.004	0.004	0.000	0.000	0.000	0.000
85	A	97	PHE	0	-0.040	-0.029	36.405	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	98	PRO	0	0.017	0.010	34.401	0.003	0.003	0.000	0.000	0.000	0.000
87	A	99	HIS	0	0.064	-0.007	37.510	0.003	0.003	0.000	0.000	0.000	0.000
88	A	100	LYS	1	0.761	0.866	39.652	0.059	0.059	0.000	0.000	0.000	0.000
89	A	101	ALA	0	0.024	0.029	36.713	0.000	0.000	0.000	0.000	0.000	0.000
90	A	102	GLU	-1	-0.833	-0.898	38.603	-0.065	-0.065	0.000	0.000	0.000	0.000
91	A	103	GLU	-1	-0.792	-0.902	40.885	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	104	PHE	0	0.019	0.015	32.067	0.001	0.001	0.000	0.000	0.000	0.000
93	A	105	VAL	0	0.007	0.008	35.881	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	106	ALA	0	0.002	-0.003	37.685	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	107	GLN	0	-0.067	-0.044	39.200	0.003	0.003	0.000	0.000	0.000	0.000
96	A	108	SER	0	0.000	0.007	34.662	0.000	0.000	0.000	0.000	0.000	0.000
97	A	109	GLY	0	-0.002	-0.005	36.055	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	110	ILE	0	-0.036	-0.005	32.600	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	111	ILE	0	-0.022	0.000	36.616	0.005	0.005	0.000	0.000	0.000	0.000
100	A	112	PRO	0	-0.030	-0.001	38.084	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	113	LEU	0	-0.012	-0.005	38.079	0.003	0.003	0.000	0.000	0.000	0.000
102	A	114	LEU	0	-0.060	-0.034	40.708	0.000	0.000	0.000	0.000	0.000	0.000
103	A	115	ASN	0	0.039	0.005	39.293	0.002	0.002	0.000	0.000	0.000	0.000
104	A	116	SER	0	0.045	0.031	43.663	0.001	0.001	0.000	0.000	0.000	0.000
105	A	117	TRP	0	0.049	0.011	46.462	0.000	0.000	0.000	0.000	0.000	0.000
106	A	118	SER	0	0.038	0.018	46.286	0.002	0.002	0.000	0.000	0.000	0.000
107	A	119	THR	0	-0.061	-0.023	42.381	0.000	0.000	0.000	0.000	0.000	0.000
108	A	120	ILE	0	0.049	0.018	45.513	0.000	0.000	0.000	0.000	0.000	0.000
109	A	121	GLU	-1	-0.865	-0.927	48.263	-0.047	-0.047	0.000	0.000	0.000	0.000
110	A	122	ASP	-1	-0.822	-0.909	45.513	-0.057	-0.057	0.000	0.000	0.000	0.000
111	A	123	TRP	0	-0.020	-0.030	41.327	0.000	0.000	0.000	0.000	0.000	0.000
112	A	124	GLN	0	0.011	-0.005	46.807	0.001	0.001	0.000	0.000	0.000	0.000
113	A	125	THR	0	-0.011	-0.011	49.622	0.003	0.003	0.000	0.000	0.000	0.000
114	A	126	LEU	0	-0.040	-0.001	43.702	0.002	0.002	0.000	0.000	0.000	0.000
115	A	127	CYS	0	-0.022	-0.006	48.020	0.001	0.001	0.000	0.000	0.000	0.000
116	A	128	GLN	0	-0.019	-0.012	49.676	0.001	0.001	0.000	0.000	0.000	0.000
117	A	129	LYS	1	0.927	0.967	47.773	0.049	0.049	0.000	0.000	0.000	0.000
118	A	130	LYS	1	0.837	0.918	45.854	0.049	0.049	0.000	0.000	0.000	0.000
119	A	131	ASN	0	-0.017	0.004	50.416	0.000	0.000	0.000	0.000	0.000	0.000
120	A	132	LYS	1	0.857	0.930	47.786	0.044	0.044	0.000	0.000	0.000	0.000
121	A	133	LYS	1	0.853	0.931	49.605	0.047	0.047	0.000	0.000	0.000	0.000
122	A	134	PHE	0	0.036	0.004	44.226	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	135	PRO	0	0.016	0.010	42.168	0.000	0.000	0.000	0.000	0.000	0.000
124	A	136	ALA	0	0.008	-0.006	42.589	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	137	ILE	0	0.006	0.010	40.317	0.002	0.002	0.000	0.000	0.000	0.000
126	A	138	ILE	0	0.023	0.030	43.854	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	139	GLN	0	-0.034	-0.019	40.162	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	140	VAL	0	-0.020	-0.012	45.001	0.003	0.003	0.000	0.000	0.000	0.000
129	A	141	ASP	-1	-0.773	-0.873	45.923	-0.080	-0.080	0.000	0.000	0.000	0.000
130	A	142	THR	0	-0.082	-0.065	46.899	0.003	0.003	0.000	0.000	0.000	0.000
131	A	143	ASN	0	-0.019	-0.030	47.295	0.003	0.003	0.000	0.000	0.000	0.000
132	A	144	MET	0	-0.029	0.026	39.076	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	145	SER	0	-0.042	-0.016	43.386	0.000	0.000	0.000	0.000	0.000	0.000
134	A	146	ARG	1	0.916	0.977	35.741	0.113	0.113	0.000	0.000	0.000	0.000
135	A	147	LEU	0	-0.030	-0.021	37.290	0.001	0.001	0.000	0.000	0.000	0.000
136	A	148	GLY	0	-0.005	0.002	41.849	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	149	LEU	0	-0.015	-0.007	44.839	0.002	0.002	0.000	0.000	0.000	0.000
138	A	150	ASP	-1	-0.732	-0.872	48.434	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	151	LYS	1	0.967	0.984	50.354	0.052	0.052	0.000	0.000	0.000	0.000
140	A	152	LYS	1	0.932	0.955	54.026	0.052	0.052	0.000	0.000	0.000	0.000
141	A	153	GLU	-1	-0.818	-0.922	48.976	-0.060	-0.060	0.000	0.000	0.000	0.000
142	A	154	LEU	0	0.021	0.014	52.575	0.001	0.001	0.000	0.000	0.000	0.000
143	A	155	GLN	0	-0.012	-0.015	53.901	0.003	0.003	0.000	0.000	0.000	0.000
144	A	156	LYS	1	0.852	0.937	53.906	0.050	0.050	0.000	0.000	0.000	0.000
145	A	157	LEU	0	0.006	0.006	51.482	0.001	0.001	0.000	0.000	0.000	0.000
146	A	158	ILE	0	-0.019	-0.015	55.204	0.001	0.001	0.000	0.000	0.000	0.000
147	A	159	LYS	1	0.872	0.945	58.273	0.044	0.044	0.000	0.000	0.000	0.000
148	A	160	ASN	0	0.008	0.016	57.306	0.002	0.002	0.000	0.000	0.000	0.000
149	A	161	PRO	0	0.047	0.041	55.810	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	162	THR	0	0.002	-0.014	56.035	0.000	0.000	0.000	0.000	0.000	0.000
151	A	163	ILE	0	0.019	0.008	48.876	0.000	0.000	0.000	0.000	0.000	0.000
152	A	164	PHE	0	0.023	-0.007	51.329	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	165	GLU	-1	-0.861	-0.941	53.376	-0.044	-0.044	0.000	0.000	0.000	0.000
154	A	166	LYS	1	0.869	0.954	53.155	0.041	0.041	0.000	0.000	0.000	0.000
155	A	167	ALA	0	0.030	0.020	48.197	0.000	0.000	0.000	0.000	0.000	0.000
156	A	168	GLU	-1	-0.825	-0.892	46.902	-0.060	-0.060	0.000	0.000	0.000	0.000
157	A	169	ILE	0	-0.019	-0.004	46.705	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	170	LYS	1	0.812	0.882	43.150	0.067	0.067	0.000	0.000	0.000	0.000
159	A	171	TYR	0	0.047	0.006	42.563	0.001	0.001	0.000	0.000	0.000	0.000
160	A	172	ILE	0	0.019	0.020	46.261	0.000	0.000	0.000	0.000	0.000	0.000
161	A	173	LEU	0	-0.041	-0.023	40.426	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	174	SER	0	0.020	-0.008	44.744	0.002	0.002	0.000	0.000	0.000	0.000
163	A	175	HIS	0	0.049	0.010	37.726	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	176	LEU	0	-0.020	0.014	42.185	0.003	0.003	0.000	0.000	0.000	0.000
165	A	177	ALA	0	0.014	-0.019	41.325	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	178	ASN	0	-0.030	-0.010	41.679	0.001	0.001	0.000	0.000	0.000	0.000
167	A	179	GLY	0	0.055	0.038	41.195	0.002	0.002	0.000	0.000	0.000	0.000
168	A	180	GLU	-1	-0.896	-0.956	38.196	-0.106	-0.106	0.000	0.000	0.000	0.000
169	A	181	ASP	-1	-0.800	-0.885	40.062	-0.087	-0.087	0.000	0.000	0.000	0.000
170	A	182	ALA	0	-0.011	-0.017	43.359	0.004	0.004	0.000	0.000	0.000	0.000
171	A	183	SER	0	-0.100	-0.059	45.787	0.005	0.005	0.000	0.000	0.000	0.000
172	A	184	HIS	0	0.049	0.036	45.783	0.006	0.006	0.000	0.000	0.000	0.000
173	A	185	SER	0	0.006	-0.020	48.342	0.001	0.001	0.000	0.000	0.000	0.000
174	A	186	SER	0	-0.052	-0.039	48.085	0.004	0.004	0.000	0.000	0.000	0.000
175	A	187	ASN	0	0.036	0.033	45.157	0.000	0.000	0.000	0.000	0.000	0.000
176	A	188	ASN	0	0.085	0.028	48.595	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	189	LYS	1	0.909	0.966	52.088	0.063	0.063	0.000	0.000	0.000	0.000
178	A	190	GLN	0	0.016	0.008	45.590	0.000	0.000	0.000	0.000	0.000	0.000
179	A	191	LEU	0	0.012	0.027	49.614	0.001	0.001	0.000	0.000	0.000	0.000
180	A	192	ALA	0	-0.036	-0.027	51.267	0.002	0.002	0.000	0.000	0.000	0.000
181	A	193	ALA	0	-0.053	-0.040	52.624	0.002	0.002	0.000	0.000	0.000	0.000
182	A	194	PHE	0	0.045	0.023	47.886	0.002	0.002	0.000	0.000	0.000	0.000
183	A	195	LYS	1	0.879	0.921	52.104	0.062	0.062	0.000	0.000	0.000	0.000
184	A	196	ARG	1	0.921	0.960	54.779	0.055	0.055	0.000	0.000	0.000	0.000
185	A	197	VAL	0	-0.020	0.010	52.145	0.002	0.002	0.000	0.000	0.000	0.000
186	A	198	LEU	0	0.000	-0.004	50.744	0.001	0.001	0.000	0.000	0.000	0.000
187	A	199	ALA	0	-0.011	0.007	54.771	0.001	0.001	0.000	0.000	0.000	0.000
188	A	200	GLN	0	-0.104	-0.063	57.686	0.003	0.003	0.000	0.000	0.000	0.000
189	A	201	LEU	0	-0.043	-0.013	52.734	0.001	0.001	0.000	0.000	0.000	0.000
190	A	202	PRO	0	0.011	0.008	55.394	0.001	0.001	0.000	0.000	0.000	0.000
191	A	203	THR	0	0.005	0.010	54.902	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	204	CYS	0	-0.054	-0.020	50.023	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	205	LYS	1	0.958	1.002	45.446	0.072	0.072	0.000	0.000	0.000	0.000
194	A	206	VAL	0	-0.007	-0.014	47.728	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	207	SER	0	-0.030	-0.018	42.371	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	208	PHE	0	-0.027	-0.036	44.344	0.001	0.001	0.000	0.000	0.000	0.000
197	A	209	ALA	0	0.029	0.030	42.289	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	210	ASN	0	0.030	-0.007	36.865	0.004	0.004	0.000	0.000	0.000	0.000
199	A	211	SER	0	-0.044	-0.075	34.640	0.002	0.002	0.000	0.000	0.000	0.000
200	A	212	GLY	0	0.007	0.004	37.145	0.003	0.003	0.000	0.000	0.000	0.000
201	A	213	GLY	0	0.056	0.009	39.645	0.005	0.005	0.000	0.000	0.000	0.000
202	A	214	ILE	0	-0.021	0.000	38.238	0.005	0.005	0.000	0.000	0.000	0.000
203	A	215	PHE	0	-0.039	-0.016	37.928	0.004	0.004	0.000	0.000	0.000	0.000
204	A	216	LEU	0	-0.018	0.009	43.150	0.002	0.002	0.000	0.000	0.000	0.000
205	A	217	GLY	0	0.008	0.012	46.169	0.004	0.004	0.000	0.000	0.000	0.000
206	A	218	SER	0	0.056	0.005	47.924	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	219	ASP	-1	-0.872	-0.920	49.420	-0.061	-0.061	0.000	0.000	0.000	0.000
208	A	220	PHE	0	-0.017	-0.022	46.061	0.001	0.001	0.000	0.000	0.000	0.000
209	A	221	TYR	0	-0.052	-0.033	44.969	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	222	PHE	0	-0.030	-0.018	45.962	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	223	ASP	-1	-0.804	-0.899	46.972	-0.066	-0.066	0.000	0.000	0.000	0.000
212	A	224	LEU	0	-0.051	-0.029	39.928	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	225	VAL	0	0.000	0.041	39.684	0.000	0.000	0.000	0.000	0.000	0.000
214	A	226	ARG	1	0.808	0.883	37.107	0.098	0.098	0.000	0.000	0.000	0.000
215	A	227	PRO	0	0.021	0.022	34.432	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	228	GLY	0	0.025	-0.010	31.387	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	229	ILE	0	-0.021	-0.028	28.386	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	230	ALA	0	0.025	0.017	30.293	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	231	LEU	0	-0.024	-0.008	29.622	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	232	TYR	0	-0.039	-0.050	25.688	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	233	GLY	0	0.009	0.000	26.981	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	234	VAL	0	-0.032	0.010	28.545	0.000	0.000	0.000	0.000	0.000	0.000
223	A	235	ASP	-1	-0.786	-0.878	31.132	-0.117	-0.117	0.000	0.000	0.000	0.000
224	A	236	PRO	0	-0.018	-0.012	34.865	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	237	HIS	0	-0.056	-0.026	36.396	0.003	0.003	0.000	0.000	0.000	0.000
226	A	238	GLY	0	-0.010	0.008	36.480	0.004	0.004	0.000	0.000	0.000	0.000
227	A	239	LYS	1	0.880	0.939	37.550	0.100	0.100	0.000	0.000	0.000	0.000
228	A	240	HIS	0	0.042	0.037	36.126	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	241	PRO	0	-0.040	-0.032	37.962	0.005	0.005	0.000	0.000	0.000	0.000
230	A	242	THR	0	-0.007	-0.042	34.568	0.003	0.003	0.000	0.000	0.000	0.000
231	A	243	PRO	0	-0.038	-0.014	36.318	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	244	LEU	0	-0.042	-0.009	32.692	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	245	LYS	1	0.964	0.972	29.471	0.147	0.147	0.000	0.000	0.000	0.000
234	A	246	ALA	0	0.047	0.020	25.950	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	247	VAL	0	0.012	0.005	23.379	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	248	VAL	0	-0.045	-0.009	18.718	-0.021	-0.021	0.000	0.000	0.000	0.000
237	A	249	LYS	1	0.820	0.911	17.875	0.472	0.472	0.000	0.000	0.000	0.000
238	A	250	VAL	0	-0.018	-0.006	14.833	-0.050	-0.050	0.000	0.000	0.000	0.000
239	A	251	GLU	-1	-0.783	-0.874	14.594	-0.465	-0.465	0.000	0.000	0.000	0.000
240	A	252	ALA	0	0.019	0.013	12.147	-0.123	-0.123	0.000	0.000	0.000	0.000
241	A	253	GLN	0	-0.034	-0.011	8.492	-0.118	-0.118	0.000	0.000	0.000	0.000
242	A	254	VAL	0	-0.009	-0.003	11.861	0.025	0.025	0.000	0.000	0.000	0.000
243	A	255	LEU	0	-0.004	-0.002	9.602	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	256	GLN	0	-0.024	-0.025	13.033	0.096	0.096	0.000	0.000	0.000	0.000
245	A	257	SER	0	0.014	0.017	16.587	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	258	ARG	1	0.968	0.991	19.703	0.119	0.119	0.000	0.000	0.000	0.000
247	A	259	PHE	0	0.016	0.020	23.186	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	260	ILE	0	-0.006	-0.002	25.298	0.008	0.008	0.000	0.000	0.000	0.000
249	A	277	PRO	0	0.014	-0.020	33.016	0.001	0.001	0.000	0.000	0.000	0.000
250	A	278	SER	0	0.036	0.040	29.274	0.000	0.000	0.000	0.000	0.000	0.000
251	A	279	THR	0	-0.041	-0.032	24.099	0.007	0.007	0.000	0.000	0.000	0.000
252	A	280	LEU	0	0.016	0.029	23.432	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	281	ALA	0	0.004	0.002	18.999	0.004	0.004	0.000	0.000	0.000	0.000
254	A	282	THR	0	-0.025	-0.014	15.886	0.005	0.005	0.000	0.000	0.000	0.000
255	A	283	ILE	0	-0.002	-0.012	14.820	-0.035	-0.035	0.000	0.000	0.000	0.000
256	A	284	SER	0	0.021	0.007	9.857	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	285	ILE	0	-0.016	-0.017	11.553	-0.122	-0.122	0.000	0.000	0.000	0.000
258	A	286	GLY	0	0.040	0.031	13.756	0.068	0.068	0.000	0.000	0.000	0.000
259	A	287	TYR	0	0.008	0.000	16.067	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	288	ALA	0	-0.035	-0.009	14.322	0.016	0.016	0.000	0.000	0.000	0.000
261	A	289	ASP	-1	-0.826	-0.895	11.480	-0.793	-0.793	0.000	0.000	0.000	0.000
262	A	290	GLY	0	0.033	0.015	14.353	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	291	TRP	0	-0.050	-0.012	17.319	0.020	0.020	0.000	0.000	0.000	0.000
264	A	292	PRO	0	0.081	0.032	19.054	0.010	0.010	0.000	0.000	0.000	0.000
265	A	293	ARG	1	0.928	0.930	22.334	0.193	0.193	0.000	0.000	0.000	0.000
266	A	294	ILE	0	0.005	0.026	23.639	0.011	0.011	0.000	0.000	0.000	0.000
267	A	295	LEU	0	0.013	0.012	22.793	0.011	0.011	0.000	0.000	0.000	0.000
268	A	296	SER	0	-0.016	-0.025	25.203	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	297	ASN	0	-0.069	-0.018	26.051	0.011	0.011	0.000	0.000	0.000	0.000
270	A	298	LYS	1	0.907	0.957	27.370	0.168	0.168	0.000	0.000	0.000	0.000
271	A	299	GLY	0	0.018	0.010	25.422	0.003	0.003	0.000	0.000	0.000	0.000
272	A	300	THR	0	-0.036	-0.013	25.352	0.013	0.013	0.000	0.000	0.000	0.000
273	A	301	VAL	0	-0.007	0.010	19.863	-0.022	-0.022	0.000	0.000	0.000	0.000
274	A	302	TYR	0	0.022	-0.004	21.831	0.032	0.032	0.000	0.000	0.000	0.000
275	A	303	PHE	0	0.032	0.027	19.083	-0.033	-0.033	0.000	0.000	0.000	0.000
276	A	304	ASN	0	-0.024	-0.013	22.053	0.018	0.018	0.000	0.000	0.000	0.000
277	A	305	GLY	0	-0.002	-0.006	24.166	0.018	0.018	0.000	0.000	0.000	0.000
278	A	306	HIS	0	0.004	0.012	25.852	0.014	0.014	0.000	0.000	0.000	0.000
279	A	307	LYS	1	0.889	0.942	25.572	0.131	0.131	0.000	0.000	0.000	0.000
280	A	308	LEU	0	-0.025	-0.019	22.140	0.011	0.011	0.000	0.000	0.000	0.000
281	A	309	PRO	0	0.025	0.016	24.737	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	310	ILE	0	0.014	0.008	22.265	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	311	VAL	0	-0.004	0.001	24.492	0.018	0.018	0.000	0.000	0.000	0.000
284	A	312	GLY	0	-0.007	-0.012	24.997	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	313	HIS	0	0.007	-0.005	24.239	-0.019	-0.019	0.000	0.000	0.000	0.000
286	A	314	ILE	0	0.031	0.033	19.545	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	315	SER	0	-0.021	-0.010	18.287	0.027	0.027	0.000	0.000	0.000	0.000
288	A	316	MET	0	0.015	0.001	15.507	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	317	ASP	-1	-0.826	-0.914	12.167	-0.492	-0.492	0.000	0.000	0.000	0.000
290	A	318	SER	0	-0.010	0.005	13.193	-0.052	-0.052	0.000	0.000	0.000	0.000
291	A	319	ILE	0	-0.018	-0.002	15.741	0.047	0.047	0.000	0.000	0.000	0.000
292	A	320	ILE	0	0.026	0.010	18.436	-0.019	-0.019	0.000	0.000	0.000	0.000
293	A	321	VAL	0	0.004	0.012	20.290	0.008	0.008	0.000	0.000	0.000	0.000
294	A	322	ASP	-1	-0.775	-0.865	22.699	-0.129	-0.129	0.000	0.000	0.000	0.000
295	A	323	ALA	0	-0.021	-0.028	23.486	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	324	THR	0	-0.008	-0.050	25.609	0.012	0.012	0.000	0.000	0.000	0.000
297	A	325	ASP	-1	-0.872	-0.929	29.179	-0.116	-0.116	0.000	0.000	0.000	0.000
298	A	326	LEU	0	-0.049	-0.006	24.970	0.001	0.001	0.000	0.000	0.000	0.000
299	A	327	ASP	-1	-0.850	-0.906	28.968	-0.090	-0.090	0.000	0.000	0.000	0.000
300	A	328	LYS	1	0.808	0.908	20.312	0.193	0.193	0.000	0.000	0.000	0.000
301	A	329	LYS	1	0.828	0.897	23.918	0.097	0.097	0.000	0.000	0.000	0.000
302	A	330	PRO	0	-0.029	0.005	18.880	0.005	0.005	0.000	0.000	0.000	0.000
303	A	331	GLN	0	0.029	-0.004	17.955	0.019	0.019	0.000	0.000	0.000	0.000
304	A	332	ARG	1	0.914	0.939	10.143	0.134	0.134	0.000	0.000	0.000	0.000
305	A	333	GLY	0	-0.019	-0.006	11.571	0.044	0.044	0.000	0.000	0.000	0.000
306	A	334	ASP	-1	-0.794	-0.889	12.554	-0.344	-0.344	0.000	0.000	0.000	0.000
307	A	335	TRP	0	-0.036	-0.020	8.836	-0.086	-0.086	0.000	0.000	0.000	0.000
308	A	336	VAL	0	-0.011	-0.006	15.162	0.072	0.072	0.000	0.000	0.000	0.000
309	A	337	GLU	-1	-0.785	-0.880	16.919	-0.337	-0.337	0.000	0.000	0.000	0.000
310	A	338	LEU	0	-0.028	-0.015	15.701	0.031	0.031	0.000	0.000	0.000	0.000
311	A	339	ILE	0	0.032	0.019	19.491	0.037	0.037	0.000	0.000	0.000	0.000
312	A	340	GLY	0	0.037	-0.001	20.483	-0.036	-0.036	0.000	0.000	0.000	0.000
313	A	341	PRO	0	-0.037	-0.010	23.041	0.017	0.017	0.000	0.000	0.000	0.000
314	A	342	HIS	1	0.813	0.878	24.521	0.247	0.247	0.000	0.000	0.000	0.000
315	A	343	GLN	0	-0.056	-0.035	22.931	0.034	0.034	0.000	0.000	0.000	0.000
316	A	344	PRO	0	0.067	0.043	24.633	-0.024	-0.024	0.000	0.000	0.000	0.000
317	A	345	LEU	0	0.063	0.022	22.996	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	346	GLU	-1	-0.788	-0.894	26.181	-0.190	-0.190	0.000	0.000	0.000	0.000
319	A	347	LYS	1	0.830	0.907	28.119	0.182	0.182	0.000	0.000	0.000	0.000
320	A	348	VAL	0	0.052	0.019	23.100	0.004	0.004	0.000	0.000	0.000	0.000
321	A	349	SER	0	-0.037	-0.019	26.426	0.001	0.001	0.000	0.000	0.000	0.000
322	A	350	THR	0	-0.001	-0.007	28.560	0.010	0.010	0.000	0.000	0.000	0.000
323	A	351	ASP	-1	-0.856	-0.899	27.863	-0.174	-0.174	0.000	0.000	0.000	0.000
324	A	352	THR	0	-0.055	-0.041	25.805	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	353	ASN	0	-0.090	-0.034	28.400	0.008	0.008	0.000	0.000	0.000	0.000
326	A	354	THR	0	-0.004	-0.034	27.337	0.007	0.007	0.000	0.000	0.000	0.000
327	A	355	ILE	0	0.014	0.010	29.979	0.004	0.004	0.000	0.000	0.000	0.000
328	A	356	PRO	0	0.059	0.008	27.263	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	357	HIS	0	0.022	-0.011	26.124	-0.023	-0.023	0.000	0.000	0.000	0.000
330	A	358	GLU	-1	-0.838	-0.874	25.509	-0.205	-0.205	0.000	0.000	0.000	0.000
331	A	359	ILE	0	-0.038	-0.004	22.331	-0.022	-0.022	0.000	0.000	0.000	0.000
332	A	360	LEU	0	0.001	-0.005	21.523	-0.031	-0.031	0.000	0.000	0.000	0.000
333	A	361	THR	0	0.012	0.002	20.779	-0.022	-0.022	0.000	0.000	0.000	0.000
334	A	362	SER	0	-0.067	-0.038	20.546	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	363	LEU	0	-0.038	0.007	16.476	-0.040	-0.040	0.000	0.000	0.000	0.000
336	A	364	GLY	0	0.052	0.029	14.410	0.014	0.014	0.000	0.000	0.000	0.000
337	A	365	LYS	1	0.847	0.882	12.279	0.388	0.388	0.000	0.000	0.000	0.000
338	A	366	ARG	1	0.796	0.864	7.889	0.667	0.667	0.000	0.000	0.000	0.000
339	A	367	TYR	0	-0.049	0.000	7.466	-0.250	-0.250	0.000	0.000	0.000	0.000
340	A	368	LYS	1	0.979	0.995	6.932	1.231	1.231	0.000	0.000	0.000	0.000
341	A	369	ARG	1	0.855	0.920	8.699	0.651	0.651	0.000	0.000	0.000	0.000
342	A	370	ILE	0	-0.033	-0.015	12.047	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	371	TYR	0	-0.020	-0.007	14.542	0.018	0.018	0.000	0.000	0.000	0.000
344	A	372	ILE	0	0.020	0.014	18.058	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:PHE)