FMO DATABASE

FMODB ID: 9M4M2

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	OptH
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	-5584726.480007
FMO2-HF: Nuclear repulsion	5442585.725252
FMO2-HF: Total energy	-142140.754755
FMO2-MP2: Total energy	-142547.033269

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.
-8.842	-6.252	5.969	-3.028	-5.531	-0.017

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 : -0.011 / q_NPA : -0.015

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	-0.001	0.003	2.368	-5.764	-3.739	5.539	-2.854	-4.709	-0.016
4	A	4	ALA	0	0.027	0.010	4.490	1.352	1.522	-0.001	-0.023	-0.146	0.000
5	A	5	THR	0	-0.044	-0.016	5.555	-0.768	-0.768	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.040	0.027	7.432	0.275	0.275	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.055	-0.021	9.359	0.037	0.037	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.026	0.011	12.602	0.035	0.035	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.836	-0.905	15.881	-0.273	-0.273	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.880	0.910	15.726	0.306	0.306	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.011	-0.017	20.363	0.038	0.038	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.014	0.012	22.127	0.019	0.019	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.032	0.013	20.660	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.038	-0.012	24.491	0.014	0.014	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.103	-0.081	26.948	0.016	0.016	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.018	0.004	25.338	0.025	0.025	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.033	0.025	28.695	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.051	-0.029	30.466	0.018	0.018	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.850	0.914	31.624	0.163	0.163	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.019	0.014	32.279	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.980	0.990	34.927	0.109	0.109	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.059	-0.031	36.247	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.038	-0.009	35.752	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.012	-0.014	38.884	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.027	-0.012	40.520	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.088	-0.041	42.120	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.007	-0.001	40.692	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.908	0.962	38.967	0.079	0.079	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.005	-0.032	33.194	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.027	-0.021	33.311	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.029	-0.001	28.694	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.046	-0.004	29.402	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.004	0.006	24.667	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	34	LLP	-2	-1.517	-1.627	24.700	-0.377	-0.377	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.016	0.002	23.430	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.042	0.021	16.573	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.016	0.014	19.712	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.035	-0.055	21.307	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.003	-0.001	18.550	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	40	HIS	0	-0.072	-0.038	16.664	-0.083	-0.083	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.004	-0.004	16.265	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.052	0.013	17.210	0.019	0.019	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.933	0.971	11.532	0.515	0.515	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.895	-0.945	13.977	-0.428	-0.428	0.000	0.000	0.000	0.000
45	A	45	CYS	0	-0.004	-0.001	17.602	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.020	0.021	21.009	0.017	0.017	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.013	-0.002	22.268	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.049	-0.022	22.387	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.015	0.016	24.285	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.007	0.018	26.899	0.012	0.012	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.001	-0.002	28.816	0.009	0.009	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.045	-0.033	29.645	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.843	-0.892	32.351	-0.099	-0.099	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.068	-0.039	33.833	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.007	0.014	27.782	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.018	-0.002	30.570	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.028	-0.018	27.676	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.019	-0.006	28.790	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	CYS	0	-0.020	-0.004	28.525	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.078	0.034	30.059	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.023	0.013	24.689	0.011	0.011	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.758	-0.904	24.808	-0.216	-0.216	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.019	0.013	26.423	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.023	-0.029	28.129	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.917	-0.950	20.228	-0.243	-0.243	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.035	-0.023	24.242	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.739	0.863	25.943	0.105	0.105	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.951	-0.960	23.265	-0.119	-0.119	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.086	-0.045	19.875	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.026	-0.009	23.817	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.057	-0.015	23.243	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.914	-0.970	28.364	-0.070	-0.070	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.001	0.004	29.663	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.016	0.009	32.896	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.026	0.023	30.691	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.007	0.002	33.350	0.008	0.008	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.002	-0.003	32.715	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.001	-0.016	32.973	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.887	-0.956	33.151	-0.143	-0.143	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.011	-0.004	36.545	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.039	-0.012	36.335	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.026	-0.010	33.516	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.032	-0.032	37.794	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.848	-0.921	39.653	-0.054	-0.054	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.920	-0.944	38.352	-0.070	-0.070	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.757	-0.895	35.471	-0.101	-0.101	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.052	-0.024	37.861	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.020	-0.016	40.315	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.022	0.019	33.868	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.023	0.008	36.248	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.002	0.000	37.248	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.971	-0.973	37.017	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.012	-0.009	32.828	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.943	0.974	35.154	0.059	0.059	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.015	-0.006	31.037	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.762	-0.848	36.345	-0.082	-0.082	0.000	0.000	0.000	0.000
97	A	97	CYS	0	-0.022	-0.013	37.470	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.012	0.004	38.486	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.053	-0.014	40.303	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.023	-0.033	39.528	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	HIS	0	0.035	0.017	42.387	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.008	-0.011	46.101	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	GLN	0	0.033	0.030	43.228	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.005	-0.016	39.730	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.001	0.002	44.820	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.876	-0.944	47.981	-0.053	-0.053	0.000	0.000	0.000	0.000
107	A	107	TRP	0	-0.009	-0.018	41.283	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.020	0.019	44.320	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.013	-0.012	46.584	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.839	0.924	48.164	0.050	0.050	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.064	-0.034	45.400	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.884	0.916	47.282	0.043	0.043	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.025	-0.012	49.070	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.023	0.012	45.580	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.018	-0.036	41.553	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.017	0.003	45.226	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.057	-0.026	47.712	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.050	-0.029	40.711	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.061	-0.018	43.213	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.074	-0.007	39.654	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.865	0.917	40.820	0.086	0.086	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.010	0.051	42.612	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	TRP	0	-0.062	-0.057	39.092	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.026	0.012	42.867	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.885	0.952	39.841	0.108	0.108	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.076	0.030	43.892	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.077	-0.040	44.599	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.021	-0.043	45.810	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.021	-0.005	46.687	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.015	0.011	38.366	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.034	-0.029	42.970	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.921	0.984	34.524	0.139	0.139	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.007	-0.001	37.567	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.011	-0.019	41.741	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.007	0.013	44.624	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.966	0.981	48.315	0.071	0.071	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.851	-0.893	50.740	-0.062	-0.062	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.060	0.009	53.616	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.919	-0.981	52.733	-0.063	-0.063	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.007	-0.016	47.920	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.007	0.006	51.904	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.902	-0.953	54.859	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.032	0.010	49.431	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.030	-0.003	49.624	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.933	0.969	52.439	0.051	0.051	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.012	0.001	54.466	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.010	0.004	48.516	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.899	0.946	52.469	0.057	0.057	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.110	-0.040	54.147	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.860	-0.915	53.459	-0.043	-0.043	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.001	0.017	53.766	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.052	-0.025	47.025	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	THR	0	0.006	0.006	47.260	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	CYS	0	-0.016	-0.011	46.924	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	VAL	0	-0.026	-0.008	42.580	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.001	0.021	45.020	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.020	-0.003	41.211	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	MET	0	0.042	0.071	42.770	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	HIS	0	0.016	0.012	34.914	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.012	0.009	39.749	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.003	-0.022	38.930	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.029	-0.004	38.844	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.063	0.033	38.417	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.888	-0.942	35.550	-0.152	-0.152	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.014	0.005	37.430	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.942	-0.966	40.400	-0.105	-0.105	0.000	0.000	0.000	0.000
167	A	167	HIS	0	0.039	-0.006	43.132	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.007	-0.003	45.534	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.011	-0.003	44.191	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.005	-0.011	42.595	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.840	-0.926	46.022	-0.081	-0.081	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.050	-0.015	49.573	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.015	-0.026	43.031	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.886	0.950	47.893	0.088	0.088	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.023	-0.028	48.729	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	GLN	0	0.005	0.008	49.966	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.006	-0.020	45.775	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.013	-0.015	49.621	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	HIS	0	0.028	0.036	52.315	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.013	0.001	51.225	0.002	0.002	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.884	0.942	49.420	0.071	0.071	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.978	-0.980	52.401	-0.055	-0.055	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.031	-0.028	56.099	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	CYS	0	-0.104	-0.050	52.898	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.805	-0.885	53.404	-0.064	-0.064	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.100	-0.052	54.544	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.075	-0.052	49.156	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.017	0.029	45.342	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.018	-0.024	45.826	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.022	-0.022	40.138	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.054	-0.038	41.389	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	CYS	0	0.042	0.053	39.207	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.035	0.024	34.617	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.010	-0.058	31.771	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.010	0.015	34.172	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.009	0.000	36.480	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.013	0.007	35.143	0.006	0.006	0.000	0.000	0.000	0.000
198	A	198	PHE	0	-0.039	-0.021	33.236	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.836	0.922	38.695	0.129	0.129	0.000	0.000	0.000	0.000
200	A	200	TRP	0	-0.032	-0.011	41.804	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.085	0.055	43.280	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.858	-0.933	44.194	-0.089	-0.089	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.055	-0.040	44.538	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	ASN	0	0.006	-0.001	42.013	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.040	-0.021	43.275	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.788	-0.891	44.314	-0.078	-0.078	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.023	-0.014	38.782	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.026	0.046	36.641	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.776	0.839	34.684	0.125	0.125	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.041	0.030	31.451	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.040	-0.004	29.038	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.003	-0.002	25.413	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	213	MET	0	-0.004	0.012	26.874	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.030	-0.023	26.634	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.003	-0.019	22.066	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.003	0.001	22.938	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.024	-0.015	24.086	-0.020	-0.020	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.002	-0.019	25.968	0.021	0.021	0.000	0.000	0.000	0.000
219	A	219	PRO	0	-0.027	-0.010	29.564	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.065	-0.025	32.024	0.010	0.010	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.022	0.003	32.797	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.911	-0.954	33.884	-0.153	-0.153	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.900	0.961	34.184	0.148	0.148	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.026	0.026	30.060	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.036	-0.005	26.156	0.010	0.010	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.004	-0.006	27.023	0.014	0.014	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.876	-0.933	31.096	-0.160	-0.160	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.070	-0.022	31.534	0.011	0.011	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.860	-0.893	32.005	-0.160	-0.160	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.033	-0.013	28.172	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.915	0.949	24.679	0.198	0.198	0.000	0.000	0.000	0.000
232	A	232	PRO	0	0.014	0.022	21.554	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.003	0.018	19.011	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	234	MET	0	0.001	0.019	15.194	-0.059	-0.059	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.033	-0.024	14.384	0.050	0.050	0.000	0.000	0.000	0.000
236	A	236	PHE	0	-0.027	-0.017	10.590	-0.111	-0.111	0.000	0.000	0.000	0.000
237	A	237	THR	0	0.007	-0.006	9.803	0.048	0.048	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.028	0.015	8.720	-0.260	-0.260	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.896	-0.947	6.941	-2.264	-2.264	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.035	-0.014	9.886	0.053	0.053	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.020	-0.022	8.178	-0.031	-0.031	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.021	-0.019	10.518	0.214	0.214	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.001	0.000	13.988	-0.065	-0.065	0.000	0.000	0.000	0.000
244	A	244	ASN	0	-0.016	-0.008	17.258	0.069	0.069	0.000	0.000	0.000	0.000
245	A	245	HIS	1	0.893	0.963	20.667	0.077	0.077	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.014	-0.005	24.240	0.012	0.012	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.875	-0.955	26.736	-0.071	-0.071	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.029	-0.029	30.610	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.028	-0.024	33.223	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.895	-0.937	28.049	-0.076	-0.076	0.000	0.000	0.000	0.000
251	A	251	HIS	0	-0.019	-0.020	28.646	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.027	0.019	22.605	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.009	0.004	22.230	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	254	TYR	0	0.027	-0.003	19.558	0.034	0.034	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.068	-0.057	24.381	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.012	0.006	26.986	0.013	0.013	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.030	-0.016	28.019	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.014	0.012	27.130	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	CYS	0	0.014	0.021	28.988	0.006	0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.046	0.032	29.038	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	261	GLN	0	-0.001	0.000	30.884	0.012	0.012	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.033	-0.018	31.589	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.010	0.008	30.179	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.067	-0.022	26.064	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.858	-0.914	22.389	-0.133	-0.133	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.019	-0.002	19.732	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.014	-0.007	16.005	0.015	0.015	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.023	-0.016	13.847	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	269	VAL	0	0.034	0.014	12.202	-0.062	-0.062	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.045	-0.027	7.973	0.121	0.121	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.002	-0.016	9.512	-0.357	-0.357	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.029	0.019	12.115	0.171	0.171	0.000	0.000	0.000	0.000
273	A	273	TYR	0	0.020	0.002	14.641	-0.040	-0.040	0.000	0.000	0.000	0.000
274	A	274	GLY	0	-0.039	-0.018	14.591	0.032	0.032	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.763	-0.869	9.787	-1.552	-1.552	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.048	0.029	12.512	-0.025	-0.025	0.000	0.000	0.000	0.000
277	A	277	TYR	0	0.003	0.019	14.849	0.043	0.043	0.000	0.000	0.000	0.000
278	A	278	PRO	0	0.058	0.038	16.553	0.029	0.029	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.943	0.972	20.327	0.262	0.262	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.055	-0.044	22.059	0.014	0.014	0.000	0.000	0.000	0.000
281	A	281	TYR	0	-0.011	0.003	20.544	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	282	VAL	0	0.005	-0.006	27.096	0.017	0.017	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.861	0.939	29.386	0.224	0.224	0.000	0.000	0.000	0.000
284	A	284	GLN	0	-0.010	-0.003	27.630	-0.017	-0.017	0.000	0.000	0.000	0.000
285	A	285	ASN	0	0.086	0.046	21.127	0.020	0.020	0.000	0.000	0.000	0.000
286	A	286	PHE	0	-0.048	-0.026	23.245	0.014	0.014	0.000	0.000	0.000	0.000
287	A	287	VAL	0	0.031	0.027	17.567	-0.028	-0.028	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.005	-0.003	18.868	0.059	0.059	0.000	0.000	0.000	0.000
289	A	289	ILE	0	0.023	0.002	16.974	-0.082	-0.082	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.871	-0.932	18.656	-0.254	-0.254	0.000	0.000	0.000	0.000
291	A	291	GLY	0	-0.023	-0.018	20.516	0.043	0.043	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.847	0.936	22.535	0.283	0.283	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.011	0.004	22.490	-0.039	-0.039	0.000	0.000	0.000	0.000
294	A	294	CYS	0	-0.029	-0.003	21.101	0.030	0.030	0.000	0.000	0.000	0.000
295	A	295	PRO	0	0.051	0.038	22.407	-0.038	-0.038	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.017	-0.011	20.193	-0.019	-0.019	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.032	-0.012	22.297	0.035	0.035	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.018	0.004	22.987	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.876	0.941	23.849	0.172	0.172	0.000	0.000	0.000	0.000
300	A	300	VAL	0	0.025	0.038	18.221	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.079	-0.056	17.244	0.046	0.046	0.000	0.000	0.000	0.000
302	A	302	MET	0	0.029	0.006	15.362	-0.043	-0.043	0.000	0.000	0.000	0.000
303	A	303	ASP	-1	-0.813	-0.902	11.678	-0.665	-0.665	0.000	0.000	0.000	0.000
304	A	304	MET	0	-0.020	0.000	12.314	-0.142	-0.142	0.000	0.000	0.000	0.000
305	A	305	ILE	0	0.020	0.025	14.609	0.100	0.100	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.037	0.025	16.584	-0.030	-0.030	0.000	0.000	0.000	0.000
307	A	307	ILE	0	-0.030	-0.005	17.064	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.812	-0.898	20.550	-0.203	-0.203	0.000	0.000	0.000	0.000
309	A	309	VAL	0	-0.021	-0.032	18.849	-0.021	-0.021	0.000	0.000	0.000	0.000
310	A	310	THR	0	0.031	0.014	22.262	0.018	0.018	0.000	0.000	0.000	0.000
311	A	311	ASN	0	-0.074	-0.034	25.500	0.011	0.011	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.027	-0.032	20.986	0.013	0.013	0.000	0.000	0.000	0.000
313	A	313	GLN	0	0.006	0.011	21.434	-0.010	-0.010	0.000	0.000	0.000	0.000
314	A	314	VAL	0	0.027	0.021	16.575	-0.038	-0.038	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.909	0.944	14.502	0.222	0.222	0.000	0.000	0.000	0.000
316	A	316	LEU	0	0.003	-0.001	10.800	-0.079	-0.079	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.026	0.016	8.685	0.093	0.093	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.033	-0.006	9.615	-0.054	-0.054	0.000	0.000	0.000	0.000
319	A	319	GLN	0	0.041	0.017	10.360	-0.237	-0.237	0.000	0.000	0.000	0.000
320	A	320	VAL	0	0.010	0.003	12.221	0.170	0.170	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.761	-0.848	13.296	-0.665	-0.665	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.076	-0.046	12.720	0.092	0.092	0.000	0.000	0.000	0.000
323	A	323	TRP	0	0.037	-0.021	16.161	0.064	0.064	0.000	0.000	0.000	0.000
324	A	324	GLY	0	0.042	0.025	16.613	-0.087	-0.087	0.000	0.000	0.000	0.000
325	A	325	ASN	0	-0.014	-0.001	18.819	0.069	0.069	0.000	0.000	0.000	0.000
326	A	326	HIS	1	0.755	0.855	19.300	0.457	0.457	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.948	0.979	20.140	0.386	0.386	0.000	0.000	0.000	0.000
328	A	328	LEU	0	0.046	0.025	21.003	-0.040	-0.040	0.000	0.000	0.000	0.000
329	A	329	VAL	0	0.069	0.021	20.482	0.003	0.003	0.000	0.000	0.000	0.000
330	A	330	ASP	-1	-0.791	-0.910	22.223	-0.284	-0.284	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.880	-0.930	25.497	-0.257	-0.257	0.000	0.000	0.000	0.000
332	A	332	VAL	0	-0.112	-0.051	20.505	0.006	0.006	0.000	0.000	0.000	0.000
333	A	333	ALA	0	-0.009	-0.013	23.701	0.007	0.007	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.826	-0.897	25.375	-0.201	-0.201	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.049	-0.024	25.803	0.014	0.014	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.081	-0.051	24.078	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	337	GLY	0	-0.017	-0.007	26.382	0.006	0.006	0.000	0.000	0.000	0.000
338	A	338	THR	0	-0.053	-0.048	25.551	0.016	0.016	0.000	0.000	0.000	0.000
339	A	339	ILE	0	0.045	0.017	27.600	0.002	0.002	0.000	0.000	0.000	0.000
340	A	340	GLY	0	0.074	0.022	24.270	-0.019	-0.019	0.000	0.000	0.000	0.000
341	A	341	TYR	0	-0.011	-0.054	23.231	-0.036	-0.036	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.842	-0.879	23.570	-0.299	-0.299	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.053	-0.027	20.045	-0.025	-0.025	0.000	0.000	0.000	0.000
344	A	344	LEU	0	-0.052	-0.014	18.871	-0.057	-0.057	0.000	0.000	0.000	0.000
345	A	345	CYS	0	0.014	0.012	18.637	-0.024	-0.024	0.000	0.000	0.000	0.000
346	A	346	ARG	1	0.802	0.901	19.350	0.340	0.340	0.000	0.000	0.000	0.000
347	A	347	LEU	0	0.023	0.026	13.695	-0.035	-0.035	0.000	0.000	0.000	0.000
348	A	348	SER	0	-0.023	-0.022	12.465	0.011	0.011	0.000	0.000	0.000	0.000
349	A	349	SER	0	0.012	-0.012	11.484	-0.091	-0.091	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.753	0.866	7.454	1.029	1.029	0.000	0.000	0.000	0.000
351	A	351	PRO	0	-0.031	-0.009	6.697	-0.499	-0.499	0.000	0.000	0.000	0.000
352	A	352	VAL	0	0.054	0.037	2.562	-0.076	0.319	0.431	-0.151	-0.676	-0.001
353	A	353	ARG	1	0.867	0.926	5.980	1.257	1.257	0.000	0.000	0.000	0.000
354	A	354	GLN	0	-0.045	-0.024	7.937	0.173	0.173	0.000	0.000	0.000	0.000
355	A	355	GLY	0	0.034	0.023	10.249	0.006	0.006	0.000	0.000	0.000	0.000
356	A	356	THR	0	-0.012	-0.014	13.926	0.047	0.047	0.000	0.000	0.000	0.000

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