FMO DATABASE

FMODB ID: ZNYKN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5181732.809274
FMO2-HF: Nuclear repulsion	5049630.80085
FMO2-HF: Total energy	-132102.008424
FMO2-MP2: Total energy	-132492.849909

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.
-2.143	1.428	0.535	-1.773	-2.334	-0.007

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 : 0.041 / q_NPA : 0.023

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	0.011	0.002	2.741	-4.156	-0.730	0.536	-1.759	-2.203	-0.007
4	A	16	THR	0	0.003	-0.016	4.463	0.257	0.402	-0.001	-0.014	-0.131	0.000
5	A	17	ALA	0	0.060	0.030	6.975	0.409	0.409	0.000	0.000	0.000	0.000
6	A	18	ILE	0	-0.043	-0.018	8.269	-0.174	-0.174	0.000	0.000	0.000	0.000
7	A	19	ALA	0	0.028	0.016	10.930	0.103	0.103	0.000	0.000	0.000	0.000
8	A	20	THR	0	-0.018	-0.002	13.881	0.002	0.002	0.000	0.000	0.000	0.000
9	A	21	ILE	0	0.009	-0.004	16.279	0.034	0.034	0.000	0.000	0.000	0.000
10	A	22	ASP	-1	-0.790	-0.870	18.936	-0.235	-0.235	0.000	0.000	0.000	0.000
11	A	23	VAL	0	0.038	0.007	21.054	0.019	0.019	0.000	0.000	0.000	0.000
12	A	24	ARG	1	0.936	0.970	23.695	0.201	0.201	0.000	0.000	0.000	0.000
13	A	25	ALA	0	0.018	0.026	25.714	0.017	0.017	0.000	0.000	0.000	0.000
14	A	26	ILE	0	0.019	0.013	23.201	0.012	0.012	0.000	0.000	0.000	0.000
15	A	27	VAL	0	-0.021	-0.011	27.425	0.014	0.014	0.000	0.000	0.000	0.000
16	A	28	ALA	0	-0.029	-0.013	29.838	0.012	0.012	0.000	0.000	0.000	0.000
17	A	29	ASN	0	-0.009	0.009	28.714	0.017	0.017	0.000	0.000	0.000	0.000
18	A	30	TYR	0	-0.014	-0.033	31.581	0.008	0.008	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.883	0.947	33.387	0.118	0.118	0.000	0.000	0.000	0.000
20	A	32	THR	0	-0.031	-0.020	34.972	0.008	0.008	0.000	0.000	0.000	0.000
21	A	33	LEU	0	-0.002	-0.005	33.974	0.006	0.006	0.000	0.000	0.000	0.000
22	A	34	ALA	0	0.017	-0.004	37.385	0.006	0.006	0.000	0.000	0.000	0.000
23	A	35	GLN	0	-0.050	-0.044	39.050	0.003	0.003	0.000	0.000	0.000	0.000
24	A	36	HIS	0	-0.046	-0.007	40.753	0.003	0.003	0.000	0.000	0.000	0.000
25	A	37	VAL	0	-0.028	-0.014	41.240	0.003	0.003	0.000	0.000	0.000	0.000
26	A	38	ALA	0	-0.013	0.026	43.730	0.004	0.004	0.000	0.000	0.000	0.000
27	A	39	PRO	0	-0.031	-0.026	45.188	0.002	0.002	0.000	0.000	0.000	0.000
28	A	40	THR	0	-0.041	-0.022	43.491	0.001	0.001	0.000	0.000	0.000	0.000
29	A	41	GLU	-1	-0.840	-0.904	40.506	-0.080	-0.080	0.000	0.000	0.000	0.000
30	A	42	CYS	0	0.009	0.003	36.514	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	43	SER	0	0.005	-0.002	35.728	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	44	ALA	0	0.035	0.007	30.819	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	45	VAL	0	-0.038	-0.010	30.942	0.001	0.001	0.000	0.000	0.000	0.000
34	A	46	VAL	0	0.010	-0.011	26.585	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	47	LLP	-2	-1.463	-1.578	26.431	-0.262	-0.262	0.000	0.000	0.000	0.000
36	A	48	ALA	0	0.017	0.008	24.516	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	49	ASN	0	0.014	0.000	18.523	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	50	ALA	0	-0.019	-0.012	21.780	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	51	TYR	0	-0.013	-0.039	23.293	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	52	GLY	0	0.041	0.035	20.345	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.024	0.004	18.495	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	54	GLY	0	0.027	0.007	18.508	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	55	ALA	0	0.022	0.007	19.744	0.010	0.010	0.000	0.000	0.000	0.000
44	A	56	HIS	0	0.038	0.027	15.727	0.029	0.029	0.000	0.000	0.000	0.000
45	A	57	LYS	1	0.874	0.943	17.229	0.273	0.273	0.000	0.000	0.000	0.000
46	A	58	ILE	0	0.016	0.005	21.532	0.014	0.014	0.000	0.000	0.000	0.000
47	A	59	ALA	0	0.025	0.020	24.325	0.012	0.012	0.000	0.000	0.000	0.000
48	A	60	PRO	0	0.040	0.020	24.003	0.010	0.010	0.000	0.000	0.000	0.000
49	A	61	ALA	0	-0.015	-0.005	25.398	0.010	0.010	0.000	0.000	0.000	0.000
50	A	62	LEU	0	0.025	0.000	27.340	0.009	0.009	0.000	0.000	0.000	0.000
51	A	63	TYR	0	-0.028	-0.020	29.881	0.009	0.009	0.000	0.000	0.000	0.000
52	A	64	GLN	0	-0.003	-0.001	29.538	0.011	0.011	0.000	0.000	0.000	0.000
53	A	65	ALA	0	-0.059	-0.025	31.591	0.005	0.005	0.000	0.000	0.000	0.000
54	A	66	GLY	0	-0.008	-0.005	33.288	0.006	0.006	0.000	0.000	0.000	0.000
55	A	67	CYS	0	-0.076	0.006	33.033	0.005	0.005	0.000	0.000	0.000	0.000
56	A	68	ARG	1	0.860	0.912	34.614	0.091	0.091	0.000	0.000	0.000	0.000
57	A	69	THR	0	0.001	-0.009	35.900	0.004	0.004	0.000	0.000	0.000	0.000
58	A	70	PHE	0	0.027	0.002	30.173	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	71	PHE	0	0.016	0.012	32.622	0.005	0.005	0.000	0.000	0.000	0.000
60	A	72	VAL	0	-0.019	-0.018	28.121	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	73	ALA	0	0.023	0.014	29.279	0.008	0.008	0.000	0.000	0.000	0.000
62	A	74	GLN	0	-0.023	-0.022	26.734	0.014	0.014	0.000	0.000	0.000	0.000
63	A	75	ILE	0	0.058	0.017	29.477	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	76	GLU	-1	-0.869	-0.932	24.403	-0.113	-0.113	0.000	0.000	0.000	0.000
65	A	77	GLU	-1	-0.792	-0.905	25.092	-0.168	-0.168	0.000	0.000	0.000	0.000
66	A	78	ALA	0	0.009	0.006	26.492	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	79	LEU	0	0.018	0.001	27.587	0.004	0.004	0.000	0.000	0.000	0.000
68	A	80	GLN	0	0.015	-0.002	22.285	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	81	LEU	0	-0.032	-0.028	25.248	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	82	LYS	1	0.884	0.941	27.692	0.080	0.080	0.000	0.000	0.000	0.000
71	A	83	ALA	0	-0.017	0.016	24.978	0.006	0.006	0.000	0.000	0.000	0.000
72	A	84	VAL	0	-0.088	-0.042	22.944	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	85	LEU	0	-0.032	-0.017	26.270	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	86	PRO	0	0.000	0.005	29.919	0.005	0.005	0.000	0.000	0.000	0.000
75	A	87	GLU	-1	-0.858	-0.939	33.171	-0.072	-0.072	0.000	0.000	0.000	0.000
76	A	88	ASN	0	-0.054	0.019	36.045	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	89	VAL	0	-0.001	-0.017	33.184	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	90	MET	0	-0.028	-0.004	36.542	0.003	0.003	0.000	0.000	0.000	0.000
79	A	91	ILE	0	-0.001	0.008	31.270	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	92	ALA	0	0.028	0.006	34.282	0.006	0.006	0.000	0.000	0.000	0.000
81	A	93	LEU	0	-0.008	-0.003	32.594	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	94	LEU	0	0.017	-0.006	32.893	0.005	0.005	0.000	0.000	0.000	0.000
83	A	95	ASN	0	0.043	0.017	32.389	0.003	0.003	0.000	0.000	0.000	0.000
84	A	96	GLY	0	0.009	0.029	35.901	0.004	0.004	0.000	0.000	0.000	0.000
85	A	97	PHE	0	-0.053	-0.028	36.048	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	98	PRO	0	0.018	0.015	34.147	0.002	0.002	0.000	0.000	0.000	0.000
87	A	99	HIS	0	0.060	-0.001	37.241	0.002	0.002	0.000	0.000	0.000	0.000
88	A	100	LYS	1	0.771	0.858	39.586	0.048	0.048	0.000	0.000	0.000	0.000
89	A	101	ALA	0	0.010	0.024	36.293	0.001	0.001	0.000	0.000	0.000	0.000
90	A	102	GLU	-1	-0.814	-0.888	38.347	-0.053	-0.053	0.000	0.000	0.000	0.000
91	A	103	GLU	-1	-0.766	-0.892	40.696	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	104	PHE	0	0.012	0.021	32.090	0.002	0.002	0.000	0.000	0.000	0.000
93	A	105	VAL	0	0.007	0.007	35.489	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	106	ALA	0	0.002	-0.001	37.391	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	107	GLN	0	-0.070	-0.045	39.333	0.003	0.003	0.000	0.000	0.000	0.000
96	A	108	SER	0	-0.004	0.002	34.351	0.000	0.000	0.000	0.000	0.000	0.000
97	A	109	GLY	0	-0.022	-0.010	35.768	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	110	ILE	0	-0.041	-0.016	32.484	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	111	ILE	0	-0.001	0.007	36.474	0.004	0.004	0.000	0.000	0.000	0.000
100	A	112	PRO	0	-0.051	-0.014	37.909	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	113	LEU	0	0.000	0.004	37.837	0.003	0.003	0.000	0.000	0.000	0.000
102	A	114	LEU	0	-0.045	-0.029	40.477	0.000	0.000	0.000	0.000	0.000	0.000
103	A	115	ASN	0	-0.022	-0.030	38.699	0.003	0.003	0.000	0.000	0.000	0.000
104	A	116	SER	0	0.031	0.023	42.953	0.001	0.001	0.000	0.000	0.000	0.000
105	A	117	TRP	0	0.029	0.000	45.961	0.000	0.000	0.000	0.000	0.000	0.000
106	A	118	SER	0	0.009	0.014	45.840	0.002	0.002	0.000	0.000	0.000	0.000
107	A	119	THR	0	-0.043	-0.026	41.967	0.000	0.000	0.000	0.000	0.000	0.000
108	A	120	ILE	0	0.038	0.017	45.125	0.000	0.000	0.000	0.000	0.000	0.000
109	A	121	GLU	-1	-0.808	-0.902	48.205	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	122	ASP	-1	-0.808	-0.884	45.318	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	123	TRP	0	0.012	-0.008	41.076	0.001	0.001	0.000	0.000	0.000	0.000
112	A	124	GLN	0	0.008	-0.008	46.631	0.000	0.000	0.000	0.000	0.000	0.000
113	A	125	THR	0	-0.017	-0.019	49.443	0.003	0.003	0.000	0.000	0.000	0.000
114	A	126	LEU	0	-0.054	-0.023	43.392	0.002	0.002	0.000	0.000	0.000	0.000
115	A	127	CYS	0	-0.030	-0.009	47.788	0.001	0.001	0.000	0.000	0.000	0.000
116	A	128	GLN	0	-0.001	-0.002	49.425	0.001	0.001	0.000	0.000	0.000	0.000
117	A	129	LYS	1	0.857	0.931	46.363	0.040	0.040	0.000	0.000	0.000	0.000
118	A	130	LYS	1	0.875	0.939	45.650	0.038	0.038	0.000	0.000	0.000	0.000
119	A	131	ASN	0	-0.017	0.004	50.250	0.000	0.000	0.000	0.000	0.000	0.000
120	A	132	LYS	1	0.845	0.912	47.884	0.035	0.035	0.000	0.000	0.000	0.000
121	A	133	LYS	1	0.853	0.944	49.330	0.040	0.040	0.000	0.000	0.000	0.000
122	A	134	PHE	0	0.032	0.003	44.147	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	135	PRO	0	0.002	0.011	41.726	0.000	0.000	0.000	0.000	0.000	0.000
124	A	136	ALA	0	0.018	-0.003	42.222	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	137	ILE	0	0.001	0.001	39.940	0.000	0.000	0.000	0.000	0.000	0.000
126	A	138	ILE	0	0.015	0.019	43.609	0.000	0.000	0.000	0.000	0.000	0.000
127	A	139	GLN	0	-0.031	-0.012	39.653	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	140	VAL	0	-0.009	-0.006	44.523	0.002	0.002	0.000	0.000	0.000	0.000
129	A	141	ASP	-1	-0.745	-0.841	45.949	-0.071	-0.071	0.000	0.000	0.000	0.000
130	A	142	THR	0	-0.077	-0.061	46.826	0.002	0.002	0.000	0.000	0.000	0.000
131	A	143	ASN	0	-0.033	-0.025	47.274	0.002	0.002	0.000	0.000	0.000	0.000
132	A	144	MET	0	-0.011	0.023	38.849	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	145	SER	0	-0.076	-0.057	42.694	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	146	ARG	1	0.894	0.964	35.278	0.102	0.102	0.000	0.000	0.000	0.000
135	A	147	LEU	0	-0.026	-0.025	36.711	0.000	0.000	0.000	0.000	0.000	0.000
136	A	148	GLY	0	-0.013	0.004	41.339	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	149	LEU	0	-0.025	-0.002	44.447	0.001	0.001	0.000	0.000	0.000	0.000
138	A	150	ASP	-1	-0.748	-0.872	48.038	-0.051	-0.051	0.000	0.000	0.000	0.000
139	A	151	LYS	1	0.971	0.985	50.154	0.045	0.045	0.000	0.000	0.000	0.000
140	A	152	LYS	1	0.919	0.948	53.682	0.046	0.046	0.000	0.000	0.000	0.000
141	A	153	GLU	-1	-0.797	-0.919	48.411	-0.052	-0.052	0.000	0.000	0.000	0.000
142	A	154	LEU	0	0.022	0.018	52.319	0.001	0.001	0.000	0.000	0.000	0.000
143	A	155	GLN	0	0.000	-0.009	53.565	0.003	0.003	0.000	0.000	0.000	0.000
144	A	156	LYS	1	0.835	0.937	53.665	0.042	0.042	0.000	0.000	0.000	0.000
145	A	157	LEU	0	0.002	-0.004	51.115	0.001	0.001	0.000	0.000	0.000	0.000
146	A	158	ILE	0	-0.029	-0.021	54.869	0.001	0.001	0.000	0.000	0.000	0.000
147	A	159	LYS	1	0.863	0.940	58.021	0.038	0.038	0.000	0.000	0.000	0.000
148	A	160	ASN	0	0.000	0.019	56.335	0.002	0.002	0.000	0.000	0.000	0.000
149	A	161	PRO	0	0.061	0.038	55.517	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	162	THR	0	-0.007	-0.014	55.444	0.000	0.000	0.000	0.000	0.000	0.000
151	A	163	ILE	0	0.019	0.010	48.446	0.000	0.000	0.000	0.000	0.000	0.000
152	A	164	PHE	0	0.029	-0.008	50.895	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	165	GLU	-1	-0.846	-0.924	52.872	-0.038	-0.038	0.000	0.000	0.000	0.000
154	A	166	LYS	1	0.868	0.948	52.670	0.034	0.034	0.000	0.000	0.000	0.000
155	A	167	ALA	0	0.050	0.021	47.661	0.000	0.000	0.000	0.000	0.000	0.000
156	A	168	GLU	-1	-0.828	-0.901	46.584	-0.052	-0.052	0.000	0.000	0.000	0.000
157	A	169	ILE	0	-0.025	-0.016	46.326	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	170	LYS	1	0.815	0.884	42.694	0.059	0.059	0.000	0.000	0.000	0.000
159	A	171	TYR	0	0.027	0.000	42.060	0.000	0.000	0.000	0.000	0.000	0.000
160	A	172	ILE	0	0.019	0.018	45.737	0.000	0.000	0.000	0.000	0.000	0.000
161	A	173	LEU	0	-0.034	-0.019	40.304	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	174	SER	0	0.020	-0.005	44.327	0.002	0.002	0.000	0.000	0.000	0.000
163	A	175	HIS	0	0.043	0.009	37.260	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	176	LEU	0	-0.035	0.008	41.684	0.003	0.003	0.000	0.000	0.000	0.000
165	A	177	ALA	0	0.011	-0.024	40.983	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	178	ASN	0	-0.031	-0.013	41.752	0.002	0.002	0.000	0.000	0.000	0.000
167	A	179	GLY	0	0.043	0.034	40.771	0.002	0.002	0.000	0.000	0.000	0.000
168	A	180	GLU	-1	-0.868	-0.933	37.799	-0.099	-0.099	0.000	0.000	0.000	0.000
169	A	181	ASP	-1	-0.804	-0.881	39.506	-0.084	-0.084	0.000	0.000	0.000	0.000
170	A	182	ALA	0	-0.017	-0.022	42.912	0.004	0.004	0.000	0.000	0.000	0.000
171	A	183	SER	0	-0.086	-0.057	45.368	0.004	0.004	0.000	0.000	0.000	0.000
172	A	184	HIS	0	0.044	0.034	44.996	0.006	0.006	0.000	0.000	0.000	0.000
173	A	185	SER	0	-0.006	-0.024	47.770	0.002	0.002	0.000	0.000	0.000	0.000
174	A	186	SER	0	-0.043	-0.024	47.168	0.004	0.004	0.000	0.000	0.000	0.000
175	A	187	ASN	0	0.027	0.019	44.619	0.001	0.001	0.000	0.000	0.000	0.000
176	A	188	ASN	0	0.071	0.015	48.036	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	189	LYS	1	0.919	0.971	51.517	0.059	0.059	0.000	0.000	0.000	0.000
178	A	190	GLN	0	0.022	0.015	45.136	0.000	0.000	0.000	0.000	0.000	0.000
179	A	191	LEU	0	0.002	0.023	49.200	0.001	0.001	0.000	0.000	0.000	0.000
180	A	192	ALA	0	0.023	0.005	50.851	0.002	0.002	0.000	0.000	0.000	0.000
181	A	193	ALA	0	-0.058	-0.023	52.059	0.002	0.002	0.000	0.000	0.000	0.000
182	A	194	PHE	0	0.038	0.011	47.273	0.002	0.002	0.000	0.000	0.000	0.000
183	A	195	LYS	1	0.853	0.902	51.640	0.057	0.057	0.000	0.000	0.000	0.000
184	A	196	ARG	1	0.895	0.940	54.410	0.051	0.051	0.000	0.000	0.000	0.000
185	A	197	VAL	0	-0.023	0.003	51.432	0.002	0.002	0.000	0.000	0.000	0.000
186	A	198	LEU	0	0.008	-0.003	50.323	0.001	0.001	0.000	0.000	0.000	0.000
187	A	199	ALA	0	-0.032	-0.007	54.277	0.001	0.001	0.000	0.000	0.000	0.000
188	A	200	GLN	0	-0.098	-0.055	57.071	0.003	0.003	0.000	0.000	0.000	0.000
189	A	201	LEU	0	-0.022	-0.011	52.294	0.000	0.000	0.000	0.000	0.000	0.000
190	A	202	PRO	0	-0.005	-0.002	54.810	0.000	0.000	0.000	0.000	0.000	0.000
191	A	203	THR	0	-0.004	0.008	54.228	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	204	CYS	0	-0.056	-0.007	49.210	0.000	0.000	0.000	0.000	0.000	0.000
193	A	205	LYS	1	0.916	0.978	44.800	0.066	0.066	0.000	0.000	0.000	0.000
194	A	206	VAL	0	-0.016	-0.026	47.434	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	207	SER	0	-0.032	-0.027	42.011	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	208	PHE	0	-0.043	-0.042	43.872	0.001	0.001	0.000	0.000	0.000	0.000
197	A	209	ALA	0	0.038	0.024	41.714	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	210	ASN	0	0.011	-0.004	36.604	0.004	0.004	0.000	0.000	0.000	0.000
199	A	211	SER	0	-0.042	-0.080	34.137	0.001	0.001	0.000	0.000	0.000	0.000
200	A	212	GLY	0	-0.005	0.002	36.600	0.001	0.001	0.000	0.000	0.000	0.000
201	A	213	GLY	0	0.053	0.004	39.135	0.004	0.004	0.000	0.000	0.000	0.000
202	A	214	ILE	0	-0.028	-0.005	37.723	0.004	0.004	0.000	0.000	0.000	0.000
203	A	215	PHE	0	-0.025	-0.008	37.515	0.003	0.003	0.000	0.000	0.000	0.000
204	A	216	LEU	0	-0.020	0.016	42.789	0.002	0.002	0.000	0.000	0.000	0.000
205	A	217	GLY	0	0.015	0.015	45.676	0.004	0.004	0.000	0.000	0.000	0.000
206	A	218	SER	0	0.062	0.004	47.358	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	219	ASP	-1	-0.850	-0.896	48.729	-0.057	-0.057	0.000	0.000	0.000	0.000
208	A	220	PHE	0	-0.002	-0.012	45.564	0.001	0.001	0.000	0.000	0.000	0.000
209	A	221	TYR	0	-0.072	-0.043	44.433	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	222	PHE	0	-0.016	-0.010	45.353	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	223	ASP	-1	-0.767	-0.874	46.494	-0.061	-0.061	0.000	0.000	0.000	0.000
212	A	224	LEU	0	-0.059	-0.026	39.362	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	225	VAL	0	0.035	0.054	39.166	0.000	0.000	0.000	0.000	0.000	0.000
214	A	226	ARG	1	0.816	0.891	36.758	0.089	0.089	0.000	0.000	0.000	0.000
215	A	227	PRO	0	0.040	0.022	33.954	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	228	GLY	0	0.035	-0.003	31.080	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	229	ILE	0	-0.022	-0.026	28.038	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	230	ALA	0	0.034	0.022	29.755	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	231	LEU	0	-0.044	-0.019	29.117	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	232	TYR	0	-0.019	-0.039	25.246	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	233	GLY	0	-0.001	-0.009	26.478	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	234	VAL	0	-0.037	0.007	28.026	0.001	0.001	0.000	0.000	0.000	0.000
223	A	235	ASP	-1	-0.752	-0.864	30.498	-0.114	-0.114	0.000	0.000	0.000	0.000
224	A	236	PRO	0	-0.039	-0.021	34.269	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	237	HIS	0	-0.048	-0.028	35.822	0.005	0.005	0.000	0.000	0.000	0.000
226	A	238	GLY	0	-0.012	0.002	35.890	0.004	0.004	0.000	0.000	0.000	0.000
227	A	239	LYS	1	0.866	0.934	36.968	0.099	0.099	0.000	0.000	0.000	0.000
228	A	240	HIS	0	0.042	0.034	35.941	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	241	PRO	0	-0.023	-0.023	37.710	0.005	0.005	0.000	0.000	0.000	0.000
230	A	242	THR	0	-0.017	-0.038	34.468	0.004	0.004	0.000	0.000	0.000	0.000
231	A	243	PRO	0	-0.037	-0.014	36.206	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	244	LEU	0	-0.028	-0.001	32.427	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	245	LYS	1	0.946	0.959	29.206	0.146	0.146	0.000	0.000	0.000	0.000
234	A	246	ALA	0	0.057	0.033	25.589	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	247	VAL	0	-0.006	0.004	22.936	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	248	VAL	0	-0.049	-0.024	18.426	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	249	LYS	1	0.809	0.905	17.039	0.516	0.516	0.000	0.000	0.000	0.000
238	A	250	VAL	0	-0.022	-0.009	14.607	-0.051	-0.051	0.000	0.000	0.000	0.000
239	A	251	GLU	-1	-0.795	-0.884	14.009	-0.513	-0.513	0.000	0.000	0.000	0.000
240	A	252	ALA	0	0.019	0.004	11.673	-0.109	-0.109	0.000	0.000	0.000	0.000
241	A	253	GLN	0	-0.029	-0.010	8.354	-0.136	-0.136	0.000	0.000	0.000	0.000
242	A	254	VAL	0	-0.007	-0.001	11.617	0.035	0.035	0.000	0.000	0.000	0.000
243	A	255	LEU	0	0.016	0.009	9.410	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	256	GLN	0	-0.016	-0.018	12.842	0.115	0.115	0.000	0.000	0.000	0.000
245	A	257	SER	0	0.005	-0.004	16.501	-0.020	-0.020	0.000	0.000	0.000	0.000
246	A	258	ARG	1	0.901	0.947	19.494	0.138	0.138	0.000	0.000	0.000	0.000
247	A	259	PHE	0	0.044	0.032	23.059	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	260	ILE	0	-0.020	0.000	25.403	0.007	0.007	0.000	0.000	0.000	0.000
249	A	277	PRO	0	0.004	-0.023	32.946	0.001	0.001	0.000	0.000	0.000	0.000
250	A	278	SER	0	0.046	0.043	29.314	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	279	THR	0	-0.043	-0.043	24.287	0.006	0.006	0.000	0.000	0.000	0.000
252	A	280	LEU	0	0.008	0.028	23.417	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	281	ALA	0	0.004	0.002	18.759	0.002	0.002	0.000	0.000	0.000	0.000
254	A	282	THR	0	-0.021	-0.008	15.746	0.011	0.011	0.000	0.000	0.000	0.000
255	A	283	ILE	0	0.000	-0.009	14.487	-0.040	-0.040	0.000	0.000	0.000	0.000
256	A	284	SER	0	0.009	0.005	9.407	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	285	ILE	0	-0.012	-0.011	10.944	-0.119	-0.119	0.000	0.000	0.000	0.000
258	A	286	GLY	0	0.037	0.028	13.338	0.067	0.067	0.000	0.000	0.000	0.000
259	A	287	TYR	0	0.003	0.001	15.657	-0.019	-0.019	0.000	0.000	0.000	0.000
260	A	288	ALA	0	-0.021	-0.001	13.904	0.013	0.013	0.000	0.000	0.000	0.000
261	A	289	ASP	-1	-0.823	-0.894	10.957	-0.741	-0.741	0.000	0.000	0.000	0.000
262	A	290	GLY	0	0.022	0.007	13.854	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	291	TRP	0	-0.035	-0.007	16.879	0.018	0.018	0.000	0.000	0.000	0.000
264	A	292	PRO	0	0.076	0.030	18.607	0.014	0.014	0.000	0.000	0.000	0.000
265	A	293	ARG	1	0.915	0.929	22.070	0.180	0.180	0.000	0.000	0.000	0.000
266	A	294	ILE	0	-0.004	0.022	23.179	0.009	0.009	0.000	0.000	0.000	0.000
267	A	295	LEU	0	0.003	0.005	22.478	0.010	0.010	0.000	0.000	0.000	0.000
268	A	296	SER	0	-0.013	-0.030	24.812	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	297	ASN	0	-0.071	-0.022	25.676	0.012	0.012	0.000	0.000	0.000	0.000
270	A	298	LYS	1	0.912	0.965	27.114	0.160	0.160	0.000	0.000	0.000	0.000
271	A	299	GLY	0	0.043	0.027	25.105	0.002	0.002	0.000	0.000	0.000	0.000
272	A	300	THR	0	-0.056	-0.035	24.806	0.013	0.013	0.000	0.000	0.000	0.000
273	A	301	VAL	0	0.003	0.026	19.347	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	302	TYR	0	0.022	-0.001	21.490	0.031	0.031	0.000	0.000	0.000	0.000
275	A	303	PHE	0	0.004	0.003	18.839	-0.037	-0.037	0.000	0.000	0.000	0.000
276	A	304	ASN	0	-0.036	-0.021	21.822	0.021	0.021	0.000	0.000	0.000	0.000
277	A	305	GLY	0	0.009	0.006	23.859	0.018	0.018	0.000	0.000	0.000	0.000
278	A	306	HIS	0	0.020	0.022	25.822	0.014	0.014	0.000	0.000	0.000	0.000
279	A	307	LYS	1	0.897	0.936	25.237	0.139	0.139	0.000	0.000	0.000	0.000
280	A	308	LEU	0	-0.019	-0.009	21.786	0.010	0.010	0.000	0.000	0.000	0.000
281	A	309	PRO	0	0.036	0.018	24.498	-0.016	-0.016	0.000	0.000	0.000	0.000
282	A	310	ILE	0	0.005	-0.001	21.857	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	311	VAL	0	-0.023	-0.008	24.167	0.019	0.019	0.000	0.000	0.000	0.000
284	A	312	GLY	0	0.007	-0.001	24.531	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	313	HIS	0	0.002	-0.005	23.719	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	314	ILE	0	0.020	0.026	19.157	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	315	SER	0	-0.005	0.001	18.099	0.027	0.027	0.000	0.000	0.000	0.000
288	A	316	MET	0	0.019	0.004	15.224	-0.021	-0.021	0.000	0.000	0.000	0.000
289	A	317	ASP	-1	-0.816	-0.903	11.829	-0.419	-0.419	0.000	0.000	0.000	0.000
290	A	318	SER	0	-0.030	-0.007	12.864	-0.054	-0.054	0.000	0.000	0.000	0.000
291	A	319	ILE	0	-0.001	0.008	15.496	0.050	0.050	0.000	0.000	0.000	0.000
292	A	320	ILE	0	0.014	0.001	18.096	-0.022	-0.022	0.000	0.000	0.000	0.000
293	A	321	VAL	0	0.003	0.005	20.161	0.004	0.004	0.000	0.000	0.000	0.000
294	A	322	ASP	-1	-0.785	-0.872	22.620	-0.141	-0.141	0.000	0.000	0.000	0.000
295	A	323	ALA	0	0.009	-0.010	23.455	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	324	THR	0	-0.026	-0.054	25.587	0.009	0.009	0.000	0.000	0.000	0.000
297	A	325	ASP	-1	-0.860	-0.921	29.128	-0.129	-0.129	0.000	0.000	0.000	0.000
298	A	326	LEU	0	-0.035	0.002	24.672	0.000	0.000	0.000	0.000	0.000	0.000
299	A	327	ASP	-1	-0.856	-0.912	28.646	-0.111	-0.111	0.000	0.000	0.000	0.000
300	A	328	LYS	1	0.788	0.894	20.429	0.233	0.233	0.000	0.000	0.000	0.000
301	A	329	LYS	1	0.855	0.913	24.073	0.110	0.110	0.000	0.000	0.000	0.000
302	A	330	PRO	0	-0.018	0.004	18.787	0.000	0.000	0.000	0.000	0.000	0.000
303	A	331	GLN	0	0.028	0.005	18.471	0.030	0.030	0.000	0.000	0.000	0.000
304	A	332	ARG	1	0.889	0.929	9.764	0.245	0.245	0.000	0.000	0.000	0.000
305	A	333	GLY	0	0.005	0.015	12.000	0.037	0.037	0.000	0.000	0.000	0.000
306	A	334	ASP	-1	-0.772	-0.871	12.930	-0.411	-0.411	0.000	0.000	0.000	0.000
307	A	335	TRP	0	-0.037	-0.022	8.520	-0.060	-0.060	0.000	0.000	0.000	0.000
308	A	336	VAL	0	-0.018	-0.007	14.904	0.073	0.073	0.000	0.000	0.000	0.000
309	A	337	GLU	-1	-0.787	-0.872	16.592	-0.347	-0.347	0.000	0.000	0.000	0.000
310	A	338	LEU	0	-0.008	-0.008	14.887	0.035	0.035	0.000	0.000	0.000	0.000
311	A	339	ILE	0	0.025	0.011	19.070	0.038	0.038	0.000	0.000	0.000	0.000
312	A	340	GLY	0	0.030	0.009	20.064	-0.037	-0.037	0.000	0.000	0.000	0.000
313	A	341	PRO	0	-0.023	-0.005	22.682	0.018	0.018	0.000	0.000	0.000	0.000
314	A	342	HIS	1	0.821	0.892	24.340	0.259	0.259	0.000	0.000	0.000	0.000
315	A	343	GLN	0	-0.088	-0.063	22.353	0.032	0.032	0.000	0.000	0.000	0.000
316	A	344	PRO	0	0.082	0.042	24.252	-0.021	-0.021	0.000	0.000	0.000	0.000
317	A	345	LEU	0	0.053	0.022	22.687	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	346	GLU	-1	-0.782	-0.894	25.832	-0.187	-0.187	0.000	0.000	0.000	0.000
319	A	347	LYS	1	0.836	0.926	27.389	0.185	0.185	0.000	0.000	0.000	0.000
320	A	348	VAL	0	0.051	0.020	22.544	0.005	0.005	0.000	0.000	0.000	0.000
321	A	349	SER	0	-0.027	-0.025	25.858	0.003	0.003	0.000	0.000	0.000	0.000
322	A	350	THR	0	-0.001	-0.009	28.046	0.011	0.011	0.000	0.000	0.000	0.000
323	A	351	ASP	-1	-0.858	-0.902	27.451	-0.172	-0.172	0.000	0.000	0.000	0.000
324	A	352	THR	0	-0.043	-0.045	25.560	0.001	0.001	0.000	0.000	0.000	0.000
325	A	353	ASN	0	-0.089	-0.036	27.923	0.009	0.009	0.000	0.000	0.000	0.000
326	A	354	THR	0	-0.014	-0.034	27.058	0.009	0.009	0.000	0.000	0.000	0.000
327	A	355	ILE	0	0.023	0.010	29.728	0.002	0.002	0.000	0.000	0.000	0.000
328	A	356	PRO	0	0.046	0.005	26.877	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	357	HIS	0	0.023	-0.010	25.822	-0.021	-0.021	0.000	0.000	0.000	0.000
330	A	358	GLU	-1	-0.839	-0.865	25.184	-0.187	-0.187	0.000	0.000	0.000	0.000
331	A	359	ILE	0	-0.018	0.010	22.126	-0.020	-0.020	0.000	0.000	0.000	0.000
332	A	360	LEU	0	-0.016	-0.011	21.139	-0.030	-0.030	0.000	0.000	0.000	0.000
333	A	361	THR	0	-0.017	-0.027	20.318	-0.023	-0.023	0.000	0.000	0.000	0.000
334	A	362	SER	0	-0.042	-0.034	20.262	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	363	LEU	0	-0.053	-0.005	16.266	-0.033	-0.033	0.000	0.000	0.000	0.000
336	A	364	GLY	0	0.050	0.031	13.674	0.007	0.007	0.000	0.000	0.000	0.000
337	A	365	LYS	1	0.834	0.892	12.199	0.344	0.344	0.000	0.000	0.000	0.000
338	A	366	ARG	1	0.785	0.852	7.458	0.613	0.613	0.000	0.000	0.000	0.000
339	A	367	TYR	0	-0.043	-0.006	7.059	-0.253	-0.253	0.000	0.000	0.000	0.000
340	A	368	LYS	1	0.981	0.981	6.662	1.256	1.256	0.000	0.000	0.000	0.000
341	A	369	ARG	1	0.835	0.915	8.397	0.580	0.580	0.000	0.000	0.000	0.000
342	A	370	ILE	0	-0.049	-0.024	11.394	-0.019	-0.019	0.000	0.000	0.000	0.000
343	A	371	TYR	0	-0.028	-0.032	14.175	0.022	0.022	0.000	0.000	0.000	0.000
344	A	372	ILE	0	-0.045	-0.056	17.671	0.021	0.021	0.000	0.000	0.000	0.000

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