FMO DATABASE

FMODB ID: M9V9Z

Calculation Name: 4QHR-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: 4QHR

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0M3

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	356
LigandCharge	LLP=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5585763.838383
FMO2-HF: Nuclear repulsion	5443621.64962
FMO2-HF: Total energy	-142142.188762
FMO2-MP2: Total energy	-142548.474994

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:1:MET)

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

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.
-11.913	-7.034	3.906	-3.239	-5.546	-0.011

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : 0.004

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	3	GLN	0	0.021	0.017	2.494	-8.105	-3.647	3.129	-3.010	-4.577	-0.010
4	A	4	ALA	0	0.022	0.008	4.268	1.451	1.622	-0.001	-0.022	-0.148	0.000
5	A	5	THR	0	-0.032	-0.009	5.440	-0.629	-0.629	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.028	0.020	7.272	0.247	0.247	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.051	-0.023	9.377	0.089	0.089	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.020	0.008	12.527	0.011	0.011	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.823	-0.889	15.786	-0.199	-0.199	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.864	0.895	15.726	0.120	0.120	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.011	-0.008	20.120	0.038	0.038	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.019	0.003	22.066	0.013	0.013	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.027	0.011	20.472	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.026	-0.005	24.374	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.085	-0.076	26.858	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.014	0.003	25.219	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.031	0.023	28.570	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.056	-0.033	30.346	0.016	0.016	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.843	0.904	31.539	0.149	0.149	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.022	0.011	32.226	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.977	0.988	34.808	0.071	0.071	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.048	-0.017	36.275	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.037	-0.011	35.727	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.019	-0.012	38.687	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.022	-0.007	40.390	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.093	-0.044	42.001	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.002	0.000	40.583	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.847	0.922	38.953	0.045	0.045	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.005	-0.015	33.110	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.018	-0.017	33.161	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.029	-0.005	28.570	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.048	-0.006	29.225	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.002	0.002	24.578	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	34	LLP	-2	-1.503	-1.590	24.552	-0.329	-0.329	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.001	-0.011	23.195	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.032	0.014	16.396	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.022	0.018	19.522	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.020	-0.045	21.079	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.002	0.000	18.265	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	40	HIS	0	-0.076	-0.039	16.421	-0.083	-0.083	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.015	0.000	16.171	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.046	0.010	17.096	0.017	0.017	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.943	0.977	11.627	0.139	0.139	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.908	-0.946	14.364	-0.178	-0.178	0.000	0.000	0.000	0.000
45	A	45	CYS	0	-0.004	-0.005	17.636	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.022	0.026	20.980	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.016	-0.004	22.338	0.007	0.007	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.050	-0.020	22.320	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.021	0.015	24.314	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.003	0.014	26.885	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.019	-0.007	28.875	0.007	0.007	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.021	-0.008	29.690	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.841	-0.892	32.331	-0.050	-0.050	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.060	-0.036	33.823	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.011	0.015	27.688	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.028	0.004	30.474	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.017	-0.017	27.405	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.015	-0.006	28.523	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	CYS	0	-0.042	-0.012	28.207	0.008	0.008	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.092	0.041	29.970	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.018	0.011	24.800	0.011	0.011	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.740	-0.891	24.745	-0.138	-0.138	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.020	0.015	26.402	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.017	-0.025	28.163	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.915	-0.949	20.248	-0.092	-0.092	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.035	-0.026	24.339	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.737	0.865	26.007	0.028	0.028	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.955	-0.963	23.746	0.044	0.044	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.085	-0.046	19.985	0.015	0.015	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.030	-0.009	24.001	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.054	-0.013	23.407	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.905	-0.963	28.511	0.012	0.012	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.013	-0.006	30.194	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.022	0.018	32.970	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.022	0.019	30.765	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.011	-0.002	33.330	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.012	0.001	32.567	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.006	-0.018	32.715	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.784	-0.873	33.260	-0.113	-0.113	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.007	-0.002	36.349	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.044	-0.011	36.198	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.017	-0.023	33.460	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.027	-0.036	37.646	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.789	-0.872	39.576	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.897	-0.929	38.563	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.753	-0.882	34.930	-0.045	-0.045	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.050	-0.021	37.837	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.017	-0.012	40.340	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.019	0.015	33.956	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.028	0.009	36.269	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.009	-0.002	37.267	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.953	-0.960	37.181	0.013	0.013	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.043	-0.022	32.682	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.935	0.974	35.239	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.003	-0.002	31.054	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.755	-0.838	36.350	-0.042	-0.042	0.000	0.000	0.000	0.000
97	A	97	CYS	0	-0.031	-0.018	37.402	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.013	0.000	38.136	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.046	-0.011	40.159	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.032	-0.036	38.889	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	HIS	0	0.021	0.014	41.791	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.002	-0.028	45.887	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	GLN	0	0.040	0.031	43.412	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.009	-0.021	39.540	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.008	0.004	44.680	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.869	-0.927	47.848	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	107	TRP	0	-0.024	-0.023	41.057	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.020	0.017	44.151	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.021	-0.016	46.520	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.778	0.880	47.605	0.016	0.016	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.069	-0.040	45.462	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.849	0.907	47.296	0.017	0.017	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.017	-0.012	49.088	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.023	0.010	45.703	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.027	-0.012	41.548	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.011	0.000	45.259	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.053	-0.019	47.765	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.050	-0.041	40.837	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.055	-0.016	43.292	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.075	-0.010	39.863	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.844	0.901	40.665	0.045	0.045	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.009	0.031	42.561	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	TRP	0	-0.059	-0.056	39.071	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.025	0.013	42.734	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.818	0.899	39.881	0.084	0.084	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.074	0.036	43.673	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.068	-0.029	44.319	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.002	-0.037	45.600	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.005	-0.009	46.483	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.017	0.003	38.403	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.038	-0.023	42.854	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.836	0.912	34.220	0.116	0.116	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.010	0.004	37.137	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.018	-0.015	41.451	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.003	0.013	44.362	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.971	0.982	48.062	0.060	0.060	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.844	-0.896	50.457	-0.051	-0.051	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.039	0.002	53.338	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.883	-0.969	52.453	-0.050	-0.050	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.007	-0.012	47.852	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.014	0.012	51.684	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.807	-0.895	54.656	-0.034	-0.034	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.013	0.027	49.259	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.031	0.003	49.482	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.810	0.896	52.290	0.038	0.038	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.000	-0.013	54.250	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.007	0.002	48.453	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.839	0.896	52.375	0.038	0.038	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.086	-0.031	54.066	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.837	-0.909	53.522	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.003	0.017	53.744	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.046	-0.023	46.910	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.006	0.009	47.330	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	CYS	0	-0.025	-0.019	46.862	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.029	-0.008	42.544	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.003	0.025	44.867	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.026	-0.001	41.027	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	MET	0	0.037	0.070	42.549	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	HIS	0	0.038	0.013	34.985	0.005	0.005	0.000	0.000	0.000	0.000
160	A	160	PHE	0	-0.004	0.000	39.633	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.010	-0.022	38.861	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.027	-0.011	38.849	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.073	0.038	38.377	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.897	-0.950	35.590	-0.156	-0.156	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.024	-0.007	37.362	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.896	-0.937	40.305	-0.112	-0.112	0.000	0.000	0.000	0.000
167	A	167	HIS	0	0.056	0.009	42.720	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.004	-0.008	45.467	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.007	-0.002	44.161	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.006	-0.009	42.595	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.813	-0.913	46.009	-0.078	-0.078	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.059	-0.015	49.452	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	GLN	0	0.001	-0.016	42.894	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.880	0.953	47.807	0.085	0.085	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.023	-0.036	48.644	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	GLN	0	0.018	0.010	49.851	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.008	-0.017	45.337	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.009	-0.009	49.406	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	HIS	0	0.002	0.021	52.110	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.002	0.006	50.713	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.824	0.899	49.329	0.053	0.053	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.977	-0.986	52.193	-0.045	-0.045	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.042	-0.032	55.891	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	CYS	0	-0.087	-0.034	52.926	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.769	-0.846	53.214	-0.045	-0.045	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.067	-0.038	54.422	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.065	-0.033	49.063	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.033	0.033	45.313	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.026	-0.028	45.664	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.013	-0.018	40.036	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.059	-0.040	41.137	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	CYS	0	0.029	0.042	39.136	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.030	-0.002	34.104	0.009	0.009	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.006	-0.073	31.731	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.016	0.005	34.137	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.013	0.001	36.440	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.012	0.007	35.061	0.006	0.006	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.043	-0.025	33.035	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.813	0.915	38.629	0.129	0.129	0.000	0.000	0.000	0.000
200	A	200	TRP	0	-0.022	-0.012	41.737	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.068	0.038	43.217	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.859	-0.936	44.141	-0.080	-0.080	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.055	-0.039	44.354	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	ASN	0	0.004	-0.003	41.546	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.020	-0.007	43.096	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.784	-0.881	44.192	-0.054	-0.054	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.015	-0.016	38.739	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.029	0.049	36.522	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.783	0.854	34.545	0.102	0.102	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.040	0.029	31.321	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.052	-0.003	28.819	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.014	-0.015	25.435	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	213	MET	0	0.003	0.016	26.845	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.029	-0.015	26.447	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.014	-0.025	21.822	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.005	0.001	22.869	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.023	-0.015	23.956	-0.027	-0.027	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.011	-0.031	25.860	0.028	0.028	0.000	0.000	0.000	0.000
219	A	219	PRO	0	-0.027	-0.012	29.447	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.051	-0.014	31.948	0.010	0.010	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.022	0.006	32.645	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.862	-0.930	33.691	-0.172	-0.172	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.814	0.914	34.004	0.171	0.171	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.001	-0.015	29.784	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.038	0.000	25.970	0.013	0.013	0.000	0.000	0.000	0.000
226	A	226	HIS	0	0.004	-0.003	26.382	0.023	0.023	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.849	-0.886	30.870	-0.182	-0.182	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.048	-0.012	31.560	0.013	0.013	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.854	-0.891	31.801	-0.148	-0.148	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.022	0.000	28.077	0.009	0.009	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.880	0.931	24.624	0.168	0.168	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.016	0.025	21.330	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.003	0.015	18.928	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.004	0.014	15.171	-0.055	-0.055	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.030	-0.021	14.029	0.025	0.025	0.000	0.000	0.000	0.000
236	A	236	PHE	0	-0.025	-0.014	10.455	-0.097	-0.097	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.021	-0.026	9.695	0.021	0.021	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.035	0.021	8.352	-0.255	-0.255	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.888	-0.951	7.088	-3.232	-3.232	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.031	-0.011	9.922	0.018	0.018	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.021	-0.023	7.896	-0.180	-0.180	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.026	-0.017	10.380	0.156	0.156	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.002	-0.002	13.698	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.012	-0.007	17.059	0.060	0.060	0.000	0.000	0.000	0.000
245	A	245	HIS	1	0.821	0.911	20.372	0.297	0.297	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.027	-0.011	23.929	0.011	0.011	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.835	-0.932	26.447	-0.228	-0.228	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.022	-0.022	30.317	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.014	-0.017	33.017	0.011	0.011	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.855	-0.915	27.347	-0.278	-0.278	0.000	0.000	0.000	0.000
251	A	251	HIS	0	-0.098	-0.058	28.641	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.036	0.025	22.634	-0.017	-0.017	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.016	0.005	22.234	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	TYR	0	0.031	-0.001	19.085	0.058	0.058	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.063	-0.051	24.388	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.006	0.008	27.017	0.013	0.013	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.003	-0.011	28.023	0.009	0.009	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.001	0.011	27.116	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	CYS	0	0.007	0.017	28.990	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.047	0.030	28.886	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	GLN	0	0.007	0.003	30.765	0.017	0.017	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.027	-0.013	31.469	0.010	0.010	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.007	0.006	30.128	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.062	-0.019	26.015	0.004	0.004	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.847	-0.897	22.432	-0.368	-0.368	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.008	-0.003	19.818	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.009	-0.003	16.154	-0.017	-0.017	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.017	-0.012	13.839	0.026	0.026	0.000	0.000	0.000	0.000
269	A	269	VAL	0	0.026	0.007	12.346	-0.153	-0.153	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.036	-0.019	8.178	0.157	0.157	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.001	-0.014	9.397	-0.305	-0.305	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.029	0.017	11.855	0.152	0.152	0.000	0.000	0.000	0.000
273	A	273	TYR	0	0.020	0.001	14.523	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.036	-0.015	14.144	0.059	0.059	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.768	-0.832	9.539	-1.757	-1.757	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.053	0.031	12.453	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	TYR	0	0.013	0.023	14.654	0.051	0.051	0.000	0.000	0.000	0.000
278	A	278	PRO	0	0.051	0.032	16.411	0.023	0.023	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.931	0.965	20.192	0.356	0.356	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.051	-0.034	21.902	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	TYR	0	-0.005	-0.001	20.335	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	VAL	0	-0.006	-0.011	26.878	0.016	0.016	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.780	0.876	29.136	0.288	0.288	0.000	0.000	0.000	0.000
284	A	284	GLN	0	-0.003	-0.002	27.369	-0.023	-0.023	0.000	0.000	0.000	0.000
285	A	285	ASN	0	0.086	0.054	20.864	0.030	0.030	0.000	0.000	0.000	0.000
286	A	286	PHE	0	-0.037	-0.022	22.980	0.006	0.006	0.000	0.000	0.000	0.000
287	A	287	VAL	0	0.031	0.028	17.210	-0.023	-0.023	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.003	-0.002	18.475	0.066	0.066	0.000	0.000	0.000	0.000
289	A	289	ILE	0	0.015	-0.001	16.869	-0.105	-0.105	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.828	-0.902	18.612	-0.402	-0.402	0.000	0.000	0.000	0.000
291	A	291	GLY	0	-0.012	-0.002	20.440	0.056	0.056	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.792	0.893	22.522	0.451	0.451	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.016	0.006	22.347	-0.046	-0.046	0.000	0.000	0.000	0.000
294	A	294	CYS	0	-0.027	-0.002	21.188	0.027	0.027	0.000	0.000	0.000	0.000
295	A	295	PRO	0	0.040	0.030	22.344	-0.038	-0.038	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.003	-0.005	19.998	-0.036	-0.036	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.040	-0.016	22.417	0.054	0.054	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.020	0.005	23.162	-0.027	-0.027	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.859	0.937	23.874	0.299	0.299	0.000	0.000	0.000	0.000
300	A	300	VAL	0	0.028	0.038	17.980	-0.033	-0.033	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.078	-0.058	17.098	0.056	0.056	0.000	0.000	0.000	0.000
302	A	302	MET	0	0.030	0.005	15.014	-0.036	-0.036	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.806	-0.890	11.681	-0.916	-0.916	0.000	0.000	0.000	0.000
304	A	304	MET	0	-0.017	0.011	12.325	-0.256	-0.256	0.000	0.000	0.000	0.000
305	A	305	ILE	0	0.030	0.034	14.617	0.169	0.169	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.035	0.025	16.691	-0.087	-0.087	0.000	0.000	0.000	0.000
307	A	307	ILE	0	-0.016	0.002	17.063	0.029	0.029	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.785	-0.879	20.679	-0.411	-0.411	0.000	0.000	0.000	0.000
309	A	309	VAL	0	-0.035	-0.039	19.098	-0.015	-0.015	0.000	0.000	0.000	0.000
310	A	310	THR	0	0.021	-0.003	22.535	0.020	0.020	0.000	0.000	0.000	0.000
311	A	311	ASN	0	-0.074	-0.036	25.706	0.011	0.011	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.011	-0.024	21.162	0.031	0.031	0.000	0.000	0.000	0.000
313	A	313	GLN	0	-0.010	0.006	21.874	-0.022	-0.022	0.000	0.000	0.000	0.000
314	A	314	VAL	0	0.024	0.015	16.950	-0.047	-0.047	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.907	0.943	14.893	0.605	0.605	0.000	0.000	0.000	0.000
316	A	316	LEU	0	0.019	0.003	10.776	-0.084	-0.084	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.025	0.015	9.003	0.113	0.113	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.047	-0.011	9.928	0.059	0.059	0.000	0.000	0.000	0.000
319	A	319	GLN	0	0.061	0.032	10.140	-0.184	-0.184	0.000	0.000	0.000	0.000
320	A	320	VAL	0	0.011	0.005	12.185	0.212	0.212	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.766	-0.859	12.888	-0.764	-0.764	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.079	-0.044	12.214	0.098	0.098	0.000	0.000	0.000	0.000
323	A	323	TRP	0	0.052	-0.016	15.880	0.067	0.067	0.000	0.000	0.000	0.000
324	A	324	GLY	0	0.039	0.023	16.362	-0.086	-0.086	0.000	0.000	0.000	0.000
325	A	325	ASN	0	-0.031	-0.009	18.573	0.075	0.075	0.000	0.000	0.000	0.000
326	A	326	HIS	1	0.758	0.864	18.805	0.545	0.545	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.902	0.955	19.753	0.485	0.485	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.045	0.030	20.724	-0.037	-0.037	0.000	0.000	0.000	0.000
329	A	329	VAL	0	0.062	0.018	20.453	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	330	ASP	-1	-0.783	-0.908	22.029	-0.309	-0.309	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.865	-0.931	25.022	-0.333	-0.333	0.000	0.000	0.000	0.000
332	A	332	VAL	0	-0.098	-0.050	20.190	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	ALA	0	-0.001	-0.006	23.465	0.005	0.005	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.767	-0.842	25.205	-0.254	-0.254	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.031	-0.014	25.541	0.013	0.013	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.070	-0.048	23.882	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	337	GLY	0	-0.016	-0.003	26.200	0.008	0.008	0.000	0.000	0.000	0.000
338	A	338	THR	0	-0.056	-0.044	25.481	0.022	0.022	0.000	0.000	0.000	0.000
339	A	339	ILE	0	0.036	0.013	27.519	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	GLY	0	0.079	0.027	24.162	-0.019	-0.019	0.000	0.000	0.000	0.000
341	A	341	TYR	0	0.007	-0.042	23.171	-0.035	-0.035	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.833	-0.875	23.583	-0.313	-0.313	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.049	-0.022	20.020	-0.024	-0.024	0.000	0.000	0.000	0.000
344	A	344	LEU	0	-0.059	-0.023	18.843	-0.055	-0.055	0.000	0.000	0.000	0.000
345	A	345	CYS	0	0.001	0.005	18.599	-0.009	-0.009	0.000	0.000	0.000	0.000
346	A	346	ARG	1	0.797	0.902	19.350	0.362	0.362	0.000	0.000	0.000	0.000
347	A	347	LEU	0	0.016	0.021	13.647	-0.051	-0.051	0.000	0.000	0.000	0.000
348	A	348	SER	0	-0.021	-0.031	12.363	0.043	0.043	0.000	0.000	0.000	0.000
349	A	349	SER	0	0.024	0.001	11.273	-0.096	-0.096	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.737	0.834	7.383	1.224	1.224	0.000	0.000	0.000	0.000
351	A	351	PRO	0	-0.018	-0.004	6.509	-0.404	-0.404	0.000	0.000	0.000	0.000
352	A	352	VAL	0	0.046	0.036	2.359	0.087	0.337	0.778	-0.207	-0.821	-0.001
353	A	353	ARG	1	0.853	0.912	5.706	0.979	0.979	0.000	0.000	0.000	0.000
354	A	354	GLN	0	-0.038	-0.023	7.991	0.151	0.151	0.000	0.000	0.000	0.000
355	A	355	GLY	0	0.031	0.019	10.248	-0.051	-0.051	0.000	0.000	0.000	0.000
356	A	356	THR	0	-0.025	-0.016	14.015	0.058	0.058	0.000	0.000	0.000	0.000

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