FMO DATABASE

FMODB ID: 52LYZ

Calculation Name: 4TM5-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: 4TM5

Chain ID: A

ChEMBL ID:

UniProt ID: Q2T1L0

Base Structure: X-ray

Registration Date: 2023-09-20

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	296
LigandCharge	LLP=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4128217.286836
FMO2-HF: Nuclear repulsion	4015175.180028
FMO2-HF: Total energy	-113042.106808
FMO2-MP2: Total energy	-113375.258571

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:6:ILE)

Summations of interaction energy for fragment #1(A:6:ILE)

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.
-3.855	-6.738	12.107	-0.036	-9.187	-0.016

Interaction energy analysis for fragmet #1(A:6:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.048 / q_NPA : -0.030

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	8	PRO	0	0.007	0.005	3.151	-3.363	-0.605	0.075	-1.324	-1.509	-0.002
4	A	9	ILE	0	0.009	0.014	3.732	0.312	0.550	0.001	-0.027	-0.212	0.000
5	A	10	VAL	0	-0.017	-0.009	6.984	-0.024	-0.024	0.000	0.000	0.000	0.000
6	A	11	TYR	0	-0.048	-0.060	10.688	0.055	0.055	0.000	0.000	0.000	0.000
7	A	12	LEU	0	-0.015	-0.009	13.990	0.015	0.015	0.000	0.000	0.000	0.000
8	A	13	SER	0	0.011	0.006	16.877	0.018	0.018	0.000	0.000	0.000	0.000
9	A	14	VAL	0	0.064	0.015	20.207	0.004	0.004	0.000	0.000	0.000	0.000
10	A	15	ALA	0	-0.007	-0.002	22.853	0.005	0.005	0.000	0.000	0.000	0.000
11	A	16	SER	0	-0.003	-0.009	24.841	0.007	0.007	0.000	0.000	0.000	0.000
12	A	17	ARG	1	0.858	0.939	21.698	0.032	0.032	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.798	-0.870	18.290	-0.172	-0.172	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.919	-0.953	14.411	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.040	-0.030	9.772	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	21	VAL	0	0.027	0.019	9.428	0.014	0.014	0.000	0.000	0.000	0.000
17	A	22	PRO	0	0.049	0.028	6.161	-0.182	-0.182	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.002	0.004	7.683	0.078	0.078	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.076	-0.053	8.270	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	25	GLU	-1	-0.995	-1.007	10.129	0.366	0.366	0.000	0.000	0.000	0.000
21	A	26	ALA	0	-0.021	0.015	12.412	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	27	ARG	1	0.932	0.953	14.268	-0.183	-0.183	0.000	0.000	0.000	0.000
23	A	28	VAL	0	0.039	0.025	17.873	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.008	-0.010	21.213	0.015	0.015	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.056	0.017	24.589	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.036	-0.026	26.690	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	32	ASP	-1	-0.753	-0.827	25.443	-0.047	-0.047	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.808	0.866	27.423	0.028	0.028	0.000	0.000	0.000	0.000
29	A	34	GLY	0	0.001	-0.001	25.769	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	35	PHE	0	-0.033	-0.009	24.420	0.001	0.001	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.067	-0.035	26.758	0.005	0.005	0.000	0.000	0.000	0.000
32	A	37	PHE	0	-0.075	-0.055	30.343	0.004	0.004	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.065	0.064	28.462	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	39	ASP	-1	-0.813	-0.865	29.540	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	40	GLY	0	0.066	0.005	27.076	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	41	VAL	0	-0.087	-0.026	26.634	0.005	0.005	0.000	0.000	0.000	0.000
37	A	42	TYR	0	-0.006	-0.022	22.119	0.000	0.000	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.751	-0.840	22.197	-0.156	-0.156	0.000	0.000	0.000	0.000
39	A	44	VAL	0	-0.012	-0.006	19.129	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	45	VAL	0	-0.014	-0.001	19.122	0.020	0.020	0.000	0.000	0.000	0.000
41	A	46	PRO	0	0.008	0.013	18.147	-0.046	-0.046	0.000	0.000	0.000	0.000
42	A	47	ILE	0	-0.024	-0.023	14.670	0.019	0.019	0.000	0.000	0.000	0.000
43	A	48	TYR	0	-0.009	-0.045	15.518	-0.048	-0.048	0.000	0.000	0.000	0.000
44	A	49	ALA	0	0.013	-0.008	13.289	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.883	-0.923	15.319	-0.285	-0.285	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.001	-0.014	14.493	0.004	0.004	0.000	0.000	0.000	0.000
47	A	52	ALA	0	0.035	0.016	11.826	-0.072	-0.072	0.000	0.000	0.000	0.000
48	A	53	ARG	1	0.735	0.853	12.812	0.294	0.294	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.883	0.928	8.947	1.077	1.077	0.000	0.000	0.000	0.000
50	A	55	ALA	0	-0.001	0.007	15.386	0.022	0.022	0.000	0.000	0.000	0.000
51	A	56	PRO	0	-0.031	-0.020	18.605	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	57	PHE	0	0.030	0.018	20.016	0.020	0.020	0.000	0.000	0.000	0.000
53	A	58	ARG	1	0.748	0.834	22.926	0.162	0.162	0.000	0.000	0.000	0.000
54	A	59	ILE	0	0.022	0.004	20.488	0.009	0.009	0.000	0.000	0.000	0.000
55	A	60	ALA	0	0.006	0.007	24.251	0.009	0.009	0.000	0.000	0.000	0.000
56	A	61	GLN	0	0.055	0.016	27.591	0.001	0.001	0.000	0.000	0.000	0.000
57	A	62	HIS	0	0.047	0.012	24.199	0.004	0.004	0.000	0.000	0.000	0.000
58	A	63	LEU	0	-0.006	0.002	22.716	0.009	0.009	0.000	0.000	0.000	0.000
59	A	64	ALA	0	-0.010	0.002	26.467	0.013	0.013	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.685	0.790	26.251	0.159	0.159	0.000	0.000	0.000	0.000
61	A	66	LEU	0	0.044	0.033	23.799	0.011	0.011	0.000	0.000	0.000	0.000
62	A	67	ALA	0	0.050	0.026	27.722	0.011	0.011	0.000	0.000	0.000	0.000
63	A	68	ARG	1	0.804	0.900	30.490	0.118	0.118	0.000	0.000	0.000	0.000
64	A	69	SER	0	0.040	0.003	29.304	0.012	0.012	0.000	0.000	0.000	0.000
65	A	70	LEU	0	0.042	0.019	27.161	0.009	0.009	0.000	0.000	0.000	0.000
66	A	71	LYS	1	0.944	0.974	31.170	0.085	0.085	0.000	0.000	0.000	0.000
67	A	72	LYS	1	0.820	0.899	34.464	0.077	0.077	0.000	0.000	0.000	0.000
68	A	73	ILE	0	-0.008	0.021	30.556	0.006	0.006	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.000	0.001	34.955	0.004	0.004	0.000	0.000	0.000	0.000
70	A	75	ILE	0	-0.045	-0.017	29.117	0.005	0.005	0.000	0.000	0.000	0.000
71	A	76	ALA	0	-0.034	-0.017	32.166	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.776	-0.901	27.685	-0.127	-0.127	0.000	0.000	0.000	0.000
73	A	78	PRO	0	-0.034	-0.002	25.094	0.003	0.003	0.000	0.000	0.000	0.000
74	A	79	HIS	1	0.820	0.912	21.723	0.151	0.151	0.000	0.000	0.000	0.000
75	A	80	ASP	-1	-0.759	-0.872	26.694	-0.138	-0.138	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.808	-0.888	26.473	-0.179	-0.179	0.000	0.000	0.000	0.000
77	A	82	ALA	0	0.034	0.014	25.268	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.026	0.016	23.866	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	84	TRP	0	-0.025	-0.051	20.712	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	85	ARG	1	0.817	0.879	20.513	0.171	0.171	0.000	0.000	0.000	0.000
81	A	86	ALA	0	0.004	0.007	19.688	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.060	-0.011	16.614	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	88	VAL	0	0.012	-0.007	15.853	-0.043	-0.043	0.000	0.000	0.000	0.000
84	A	89	ALA	0	0.013	0.014	14.868	-0.063	-0.063	0.000	0.000	0.000	0.000
85	A	90	ARG	1	0.884	0.942	13.517	0.209	0.209	0.000	0.000	0.000	0.000
86	A	91	LEU	0	-0.036	-0.010	10.635	-0.063	-0.063	0.000	0.000	0.000	0.000
87	A	92	VAL	0	0.034	0.003	10.042	-0.151	-0.151	0.000	0.000	0.000	0.000
88	A	93	ASP	-1	-0.924	-0.953	9.818	-0.752	-0.752	0.000	0.000	0.000	0.000
89	A	94	ALA	0	-0.083	-0.041	8.157	-0.125	-0.125	0.000	0.000	0.000	0.000
90	A	95	ASN	0	-0.062	-0.048	5.398	-0.492	-0.492	0.000	0.000	0.000	0.000
91	A	96	ALA	0	0.029	0.025	6.238	-0.349	-0.349	0.000	0.000	0.000	0.000
92	A	97	ALA	0	-0.013	-0.015	2.568	-0.848	-0.167	0.794	-0.343	-1.130	0.001
93	A	98	ALA	0	-0.055	-0.026	2.051	-0.806	-4.480	11.231	-1.871	-5.687	-0.011
94	A	99	LEU	0	-0.037	-0.006	2.725	2.921	0.035	0.006	3.529	-0.649	-0.004
95	A	100	GLY	0	0.037	0.025	5.586	0.188	0.188	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.878	-0.953	6.504	-0.682	-0.682	0.000	0.000	0.000	0.000
97	A	102	GLY	0	-0.070	-0.039	10.149	0.020	0.020	0.000	0.000	0.000	0.000
98	A	103	GLN	0	-0.088	-0.030	8.485	0.120	0.120	0.000	0.000	0.000	0.000
99	A	104	HIS	0	0.077	0.051	11.093	-0.066	-0.066	0.000	0.000	0.000	0.000
100	A	105	ALA	0	0.038	0.016	11.204	-0.090	-0.090	0.000	0.000	0.000	0.000
101	A	106	ILE	0	-0.015	-0.004	12.996	0.106	0.106	0.000	0.000	0.000	0.000
102	A	107	VAL	0	-0.004	-0.005	13.845	-0.066	-0.066	0.000	0.000	0.000	0.000
103	A	108	TYR	0	-0.045	-0.024	15.325	0.057	0.057	0.000	0.000	0.000	0.000
104	A	109	ILE	0	0.018	0.003	16.689	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	110	GLN	0	0.040	0.030	19.392	0.012	0.012	0.000	0.000	0.000	0.000
106	A	111	VAL	0	-0.013	-0.002	21.560	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	112	THR	0	-0.015	-0.041	23.961	0.007	0.007	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.786	0.858	26.586	0.046	0.046	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.047	0.037	27.255	0.003	0.003	0.000	0.000	0.000	0.000
110	A	115	VAL	0	-0.049	-0.018	26.435	0.006	0.006	0.000	0.000	0.000	0.000
111	A	116	ALA	0	-0.003	0.003	29.427	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	117	LYS	1	0.936	0.966	33.079	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	118	ARG	1	0.988	0.998	34.795	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	119	GLY	0	-0.003	-0.015	36.059	0.003	0.003	0.000	0.000	0.000	0.000
115	A	120	HIS	0	0.063	0.030	37.317	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	121	ALA	0	0.003	0.020	37.872	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	122	PHE	0	0.017	0.002	36.696	0.001	0.001	0.000	0.000	0.000	0.000
118	A	123	PRO	0	0.011	0.014	33.904	0.002	0.002	0.000	0.000	0.000	0.000
119	A	124	ALA	0	0.006	-0.007	36.868	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	125	ASN	0	-0.048	-0.033	36.130	0.000	0.000	0.000	0.000	0.000	0.000
121	A	126	ALA	0	0.001	0.017	32.309	0.000	0.000	0.000	0.000	0.000	0.000
122	A	127	VAL	0	0.007	0.005	27.190	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	128	PRO	0	-0.020	-0.012	26.818	0.004	0.004	0.000	0.000	0.000	0.000
124	A	129	THR	0	-0.054	-0.034	21.964	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	130	VAL	0	-0.025	-0.013	19.670	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	131	PHE	0	0.011	0.008	14.028	0.003	0.003	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.002	-0.001	15.757	0.002	0.002	0.000	0.000	0.000	0.000
128	A	133	MET	0	0.020	0.013	10.753	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	134	ALA	0	0.030	0.017	9.821	0.062	0.062	0.000	0.000	0.000	0.000
130	A	135	SER	0	0.004	0.005	9.329	-0.145	-0.145	0.000	0.000	0.000	0.000
131	A	136	PRO	0	0.034	0.014	8.391	0.065	0.065	0.000	0.000	0.000	0.000
132	A	137	LEU	0	-0.064	-0.017	10.748	0.124	0.124	0.000	0.000	0.000	0.000
133	A	138	ALA	0	-0.016	-0.013	14.370	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	139	LEU	0	0.014	0.004	16.129	0.032	0.032	0.000	0.000	0.000	0.000
135	A	140	PRO	0	-0.013	0.005	19.509	0.010	0.010	0.000	0.000	0.000	0.000
136	A	141	THR	0	0.025	-0.009	20.615	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	142	ASP	-1	-0.827	-0.917	22.870	-0.168	-0.168	0.000	0.000	0.000	0.000
138	A	143	ALA	0	-0.011	0.000	25.436	0.010	0.010	0.000	0.000	0.000	0.000
139	A	144	GLN	0	0.065	0.041	23.408	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	145	ARG	1	0.853	0.929	23.977	0.181	0.181	0.000	0.000	0.000	0.000
141	A	146	ALA	0	-0.034	-0.007	28.824	0.006	0.006	0.000	0.000	0.000	0.000
142	A	147	GLN	0	-0.038	-0.025	30.276	0.009	0.009	0.000	0.000	0.000	0.000
143	A	148	GLY	0	0.034	0.033	31.046	0.006	0.006	0.000	0.000	0.000	0.000
144	A	149	VAL	0	-0.061	-0.034	27.614	0.002	0.002	0.000	0.000	0.000	0.000
145	A	150	HIS	0	-0.005	-0.003	30.911	0.002	0.002	0.000	0.000	0.000	0.000
146	A	151	CYS	0	-0.024	-0.001	31.634	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	152	VAL	0	0.077	0.050	33.722	0.004	0.004	0.000	0.000	0.000	0.000
148	A	153	THR	0	-0.052	-0.053	35.915	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	154	ALA	0	-0.004	-0.003	37.333	0.004	0.004	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.814	-0.898	39.226	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.783	-0.866	38.670	-0.047	-0.047	0.000	0.000	0.000	0.000
152	A	157	ARG	1	0.792	0.872	38.648	0.024	0.024	0.000	0.000	0.000	0.000
153	A	158	ARG	1	0.810	0.893	33.879	0.061	0.061	0.000	0.000	0.000	0.000
154	A	159	TRP	0	0.014	0.002	33.847	0.006	0.006	0.000	0.000	0.000	0.000
155	A	160	LEU	0	0.012	-0.005	38.832	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	161	HIS	0	0.010	0.010	37.176	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.049	-0.013	34.957	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	163	ASP	-1	-0.802	-0.887	34.248	-0.070	-0.070	0.000	0.000	0.000	0.000
159	A	164	ILE	0	-0.071	-0.034	31.481	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	165	LLP	-1	-0.716	-0.756	24.903	-0.199	-0.199	0.000	0.000	0.000	0.000
161	A	166	SER	0	0.010	-0.009	28.006	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	167	VAL	0	0.030	0.003	24.113	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	168	SER	0	-0.042	-0.021	26.998	0.012	0.012	0.000	0.000	0.000	0.000
164	A	169	LEU	0	0.001	0.008	25.473	0.002	0.002	0.000	0.000	0.000	0.000
165	A	170	LEU	0	0.001	0.008	29.281	0.000	0.000	0.000	0.000	0.000	0.000
166	A	171	GLY	0	0.023	0.004	30.863	0.002	0.002	0.000	0.000	0.000	0.000
167	A	172	ASN	0	-0.003	-0.022	29.105	0.007	0.007	0.000	0.000	0.000	0.000
168	A	173	VAL	0	0.008	0.004	25.980	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	174	LEU	0	-0.021	-0.007	28.458	0.004	0.004	0.000	0.000	0.000	0.000
170	A	175	MET	0	-0.003	0.008	31.574	0.002	0.002	0.000	0.000	0.000	0.000
171	A	176	ALA	0	0.016	0.013	26.397	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	177	GLN	0	-0.073	-0.050	27.156	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	178	HIS	0	0.022	0.012	28.918	0.006	0.006	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.008	0.007	29.248	0.002	0.002	0.000	0.000	0.000	0.000
175	A	180	ALA	0	0.008	0.005	26.589	0.001	0.001	0.000	0.000	0.000	0.000
176	A	181	GLU	-1	-0.936	-0.958	28.350	0.011	0.011	0.000	0.000	0.000	0.000
177	A	182	HIS	0	-0.095	-0.048	31.207	0.005	0.005	0.000	0.000	0.000	0.000
178	A	183	ASP	-1	-0.927	-0.949	29.669	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.046	-0.016	30.226	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	185	ALA	0	-0.047	-0.030	27.217	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	186	GLU	-1	-0.788	-0.859	27.481	-0.094	-0.094	0.000	0.000	0.000	0.000
182	A	187	THR	0	0.010	0.000	30.140	0.007	0.007	0.000	0.000	0.000	0.000
183	A	188	ILE	0	-0.026	-0.023	33.332	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	189	GLN	0	-0.042	-0.038	34.298	0.010	0.010	0.000	0.000	0.000	0.000
185	A	190	LEU	0	0.033	0.022	37.966	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	191	ARG	1	0.859	0.919	40.377	0.039	0.039	0.000	0.000	0.000	0.000
187	A	192	ASP	-1	-0.859	-0.907	43.905	-0.033	-0.033	0.000	0.000	0.000	0.000
188	A	193	GLY	0	0.014	0.014	46.438	0.000	0.000	0.000	0.000	0.000	0.000
189	A	194	ASN	0	-0.045	-0.040	45.116	0.000	0.000	0.000	0.000	0.000	0.000
190	A	195	VAL	0	0.003	-0.004	39.082	0.000	0.000	0.000	0.000	0.000	0.000
191	A	196	THR	0	-0.039	-0.040	38.620	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	197	GLU	-1	-0.771	-0.881	33.159	-0.088	-0.088	0.000	0.000	0.000	0.000
193	A	198	GLY	0	0.032	0.032	31.949	0.007	0.007	0.000	0.000	0.000	0.000
194	A	199	SER	0	-0.079	-0.067	28.784	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	200	SER	0	-0.058	-0.032	25.883	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	201	SER	0	-0.051	-0.048	27.069	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	202	ASN	0	-0.012	-0.010	29.472	0.002	0.002	0.000	0.000	0.000	0.000
198	A	203	VAL	0	0.041	0.013	32.504	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	204	TRP	0	-0.016	-0.005	32.974	0.004	0.004	0.000	0.000	0.000	0.000
200	A	205	ILE	0	-0.013	-0.005	37.440	0.001	0.001	0.000	0.000	0.000	0.000
201	A	206	VAL	0	0.005	0.010	39.411	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	207	LYS	1	0.835	0.895	42.118	0.048	0.048	0.000	0.000	0.000	0.000
203	A	208	ASN	0	-0.026	-0.025	45.826	0.000	0.000	0.000	0.000	0.000	0.000
204	A	209	GLY	0	0.001	0.004	44.889	0.000	0.000	0.000	0.000	0.000	0.000
205	A	210	GLU	-1	-0.889	-0.931	44.683	-0.057	-0.057	0.000	0.000	0.000	0.000
206	A	211	LEU	0	0.000	0.009	37.609	0.001	0.001	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.018	-0.021	41.325	0.002	0.002	0.000	0.000	0.000	0.000
208	A	213	ALA	0	0.029	0.018	38.592	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	214	PRO	0	0.058	0.041	38.892	0.003	0.003	0.000	0.000	0.000	0.000
210	A	215	PRO	0	-0.001	0.022	40.666	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	216	ARG	1	0.759	0.848	37.118	0.088	0.088	0.000	0.000	0.000	0.000
212	A	217	SER	0	0.009	-0.003	39.656	0.005	0.005	0.000	0.000	0.000	0.000
213	A	218	ASN	0	0.006	-0.002	39.132	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	219	ARG	1	0.833	0.893	39.354	0.042	0.042	0.000	0.000	0.000	0.000
215	A	220	ILE	0	-0.036	-0.013	35.963	0.000	0.000	0.000	0.000	0.000	0.000
216	A	221	LEU	0	-0.009	0.020	29.525	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	222	GLU	-1	-0.854	-0.914	33.851	-0.099	-0.099	0.000	0.000	0.000	0.000
218	A	223	GLY	0	0.050	0.023	30.243	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	224	ILE	0	-0.025	-0.043	27.081	0.006	0.006	0.000	0.000	0.000	0.000
220	A	225	ARG	1	0.798	0.863	25.088	0.186	0.186	0.000	0.000	0.000	0.000
221	A	226	TYR	0	-0.122	-0.052	30.503	0.005	0.005	0.000	0.000	0.000	0.000
222	A	227	ALA	0	0.037	0.007	33.634	0.003	0.003	0.000	0.000	0.000	0.000
223	A	228	LEU	0	-0.005	0.013	28.644	0.001	0.001	0.000	0.000	0.000	0.000
224	A	229	VAL	0	0.014	-0.004	32.005	0.001	0.001	0.000	0.000	0.000	0.000
225	A	230	GLU	-1	-0.774	-0.874	34.347	-0.084	-0.084	0.000	0.000	0.000	0.000
226	A	231	GLU	-1	-0.770	-0.848	33.705	-0.129	-0.129	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.016	-0.004	31.129	0.002	0.002	0.000	0.000	0.000	0.000
228	A	233	ALA	0	0.003	-0.006	35.777	0.003	0.003	0.000	0.000	0.000	0.000
229	A	234	GLU	-1	-0.969	-0.972	38.895	-0.080	-0.080	0.000	0.000	0.000	0.000
230	A	235	GLU	-1	-0.852	-0.907	35.304	-0.119	-0.119	0.000	0.000	0.000	0.000
231	A	236	CYS	0	-0.116	-0.063	37.285	0.000	0.000	0.000	0.000	0.000	0.000
232	A	237	GLY	0	-0.011	0.010	40.100	0.004	0.004	0.000	0.000	0.000	0.000
233	A	238	ILE	0	-0.071	-0.033	39.155	0.004	0.004	0.000	0.000	0.000	0.000
234	A	239	ARG	1	0.873	0.944	42.831	0.056	0.056	0.000	0.000	0.000	0.000
235	A	240	PHE	0	0.045	0.012	40.186	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	241	VAL	0	-0.063	-0.036	43.262	0.003	0.003	0.000	0.000	0.000	0.000
237	A	242	ALA	0	0.031	0.021	43.044	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.834	0.885	44.085	0.052	0.052	0.000	0.000	0.000	0.000
239	A	244	GLU	-1	-0.858	-0.917	44.541	-0.050	-0.050	0.000	0.000	0.000	0.000
240	A	245	ILE	0	-0.010	0.011	41.388	0.001	0.001	0.000	0.000	0.000	0.000
241	A	246	ASN	0	0.038	0.026	44.773	0.001	0.001	0.000	0.000	0.000	0.000
242	A	247	GLU	-1	-0.777	-0.890	44.405	-0.031	-0.031	0.000	0.000	0.000	0.000
243	A	248	ALA	0	-0.020	-0.011	45.769	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	249	GLU	-1	-0.875	-0.940	46.656	-0.044	-0.044	0.000	0.000	0.000	0.000
245	A	250	LEU	0	0.003	0.004	39.443	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	251	ARG	1	0.734	0.823	41.667	0.032	0.032	0.000	0.000	0.000	0.000
247	A	252	ALA	0	-0.031	0.000	44.520	0.000	0.000	0.000	0.000	0.000	0.000
248	A	253	ALA	0	-0.021	0.004	42.239	0.000	0.000	0.000	0.000	0.000	0.000
249	A	254	ASP	-1	-0.839	-0.912	43.704	-0.048	-0.048	0.000	0.000	0.000	0.000
250	A	255	GLU	-1	-0.796	-0.904	38.182	-0.078	-0.078	0.000	0.000	0.000	0.000
251	A	256	ILE	0	0.035	0.024	36.123	0.001	0.001	0.000	0.000	0.000	0.000
252	A	257	LEU	0	-0.026	-0.001	33.616	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	258	LEU	0	0.003	0.001	29.727	0.003	0.003	0.000	0.000	0.000	0.000
254	A	259	THR	0	0.030	0.014	28.851	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	260	SER	0	-0.002	-0.022	24.583	0.007	0.007	0.000	0.000	0.000	0.000
256	A	261	ALA	0	0.006	-0.005	21.936	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	262	THR	0	-0.029	-0.015	19.120	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	263	LYS	1	0.911	0.960	21.300	0.114	0.114	0.000	0.000	0.000	0.000
259	A	264	GLU	-1	-0.754	-0.819	22.386	-0.241	-0.241	0.000	0.000	0.000	0.000
260	A	265	ILE	0	0.013	0.003	25.562	0.012	0.012	0.000	0.000	0.000	0.000
261	A	266	LEU	0	-0.013	-0.006	26.379	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	267	PRO	0	0.024	0.028	29.484	0.007	0.007	0.000	0.000	0.000	0.000
263	A	268	VAL	0	-0.001	-0.011	32.076	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	269	THR	0	-0.028	-0.026	34.239	0.003	0.003	0.000	0.000	0.000	0.000
265	A	270	ARG	1	0.839	0.915	35.392	0.039	0.039	0.000	0.000	0.000	0.000
266	A	271	LEU	0	0.022	0.000	36.090	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	272	ASP	-1	-0.745	-0.836	37.637	-0.031	-0.031	0.000	0.000	0.000	0.000
268	A	273	ASP	-1	-0.839	-0.916	37.598	-0.022	-0.022	0.000	0.000	0.000	0.000
269	A	274	LEU	0	-0.072	-0.027	39.150	0.002	0.002	0.000	0.000	0.000	0.000
270	A	275	PRO	0	-0.035	-0.010	39.928	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	276	VAL	0	0.035	0.026	38.459	0.002	0.002	0.000	0.000	0.000	0.000
272	A	277	GLN	0	0.023	0.000	41.115	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	278	GLY	0	-0.038	-0.021	43.231	0.003	0.003	0.000	0.000	0.000	0.000
274	A	279	GLY	0	-0.041	-0.013	39.298	0.001	0.001	0.000	0.000	0.000	0.000
275	A	280	ARG	1	0.847	0.932	37.100	0.056	0.056	0.000	0.000	0.000	0.000
276	A	281	PRO	0	0.034	0.012	33.633	0.003	0.003	0.000	0.000	0.000	0.000
277	A	282	GLY	0	0.000	0.012	36.305	0.003	0.003	0.000	0.000	0.000	0.000
278	A	283	PRO	0	0.034	0.009	37.374	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	284	VAL	0	-0.012	-0.008	38.074	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	285	PHE	0	0.005	-0.015	29.959	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	286	ASP	-1	-0.910	-0.951	33.802	-0.102	-0.102	0.000	0.000	0.000	0.000
282	A	287	ALA	0	-0.062	-0.030	34.063	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	288	LEU	0	0.045	0.008	33.822	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	289	TYR	0	0.001	-0.002	24.751	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	290	ALA	0	-0.005	-0.014	29.741	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	291	ALA	0	0.001	-0.007	31.063	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	292	TYR	0	0.032	0.013	24.797	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	293	GLN	0	-0.019	-0.005	24.802	-0.031	-0.031	0.000	0.000	0.000	0.000
289	A	294	ARG	1	0.803	0.897	27.256	0.113	0.113	0.000	0.000	0.000	0.000
290	A	295	ALA	0	0.034	0.020	29.194	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	296	LYS	1	0.758	0.848	21.668	0.258	0.258	0.000	0.000	0.000	0.000
292	A	297	ALA	0	0.028	0.016	25.157	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	298	HIS	0	-0.059	-0.026	26.397	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	299	GLU	-1	-0.875	-0.947	25.816	-0.204	-0.204	0.000	0.000	0.000	0.000
295	A	300	MET	0	-0.084	-0.007	21.522	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	301	GLU	-1	-0.870	-0.899	22.070	-0.307	-0.307	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ILE)