FMO DATABASE

FMODB ID: R9MZ8

Calculation Name: 3LWS-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: 3LWS

Chain ID: A

ChEMBL ID:

UniProt ID: B1YFH3

Base Structure: X-ray

Registration Date: 2023-06-22

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	355
LigandCharge	LLP=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5750954.54065
FMO2-HF: Nuclear repulsion	5610760.338747
FMO2-HF: Total energy	-140194.201904
FMO2-MP2: Total energy	-140601.291874

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.
-13.853	-11.644	15.313	-5.832	-11.69	-0.021

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 : -0.018 / 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	ARG	1	0.915	0.940	2.944	-3.232	-0.956	0.207	-1.239	-1.244	-0.003
4	A	4	LEU	0	0.074	0.061	5.531	-0.051	-0.051	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.875	0.936	2.656	-4.535	-3.581	1.776	-0.461	-2.269	0.002
6	A	6	THR	0	-0.032	-0.043	2.363	-3.648	-0.479	2.862	-2.184	-3.848	-0.021
7	A	7	SER	0	0.009	-0.001	3.159	1.558	1.365	0.041	0.578	-0.426	-0.001
8	A	8	PHE	0	0.019	0.043	6.831	0.371	0.371	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.029	-0.007	2.394	-2.175	-6.296	10.428	-2.517	-3.790	0.002
10	A	10	GLN	0	-0.032	-0.024	4.722	-0.411	-0.287	-0.001	-0.009	-0.113	0.000
11	A	11	THR	0	-0.043	-0.001	7.227	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.057	-0.047	10.589	0.150	0.150	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.050	0.034	13.479	0.038	0.038	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.043	-0.038	11.590	0.056	0.056	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.034	0.015	15.056	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.027	-0.012	14.756	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.003	0.007	15.584	0.064	0.064	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.011	-0.004	16.432	-0.073	-0.073	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.082	0.059	14.527	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.824	0.913	8.592	-0.567	-0.567	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.898	0.957	12.144	-0.832	-0.832	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.011	-0.011	12.497	0.056	0.056	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.062	0.019	14.534	-0.055	-0.055	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.010	0.006	17.178	-0.048	-0.048	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.016	0.028	17.369	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.045	0.033	20.007	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.936	0.950	21.205	-0.209	-0.209	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.023	-0.024	21.809	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.003	0.009	24.436	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.003	-0.008	26.525	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.045	-0.011	27.070	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.035	-0.012	28.964	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.053	-0.014	31.363	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.010	0.010	33.458	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.893	-0.952	33.547	0.116	0.116	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.971	-0.989	35.751	0.089	0.089	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.101	-0.044	35.902	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.020	-0.013	36.639	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.011	-0.036	35.191	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.771	-0.853	33.786	0.171	0.171	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.001	0.000	36.723	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.079	-0.034	36.028	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.063	0.042	36.564	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.075	-0.023	37.728	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.019	-0.006	39.388	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.006	-0.014	39.503	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.035	0.016	33.445	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.008	-0.004	34.513	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.827	-0.895	36.414	0.116	0.116	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.029	-0.023	38.723	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.005	0.013	30.662	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.772	-0.890	36.224	0.162	0.162	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.012	-0.010	37.555	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.795	0.882	34.291	-0.154	-0.154	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.002	-0.030	32.425	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.010	0.016	36.802	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.898	-0.943	39.927	0.106	0.106	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.106	-0.055	35.078	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.025	-0.028	34.430	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.011	0.002	38.672	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.076	-0.025	39.662	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.855	-0.926	42.710	0.102	0.102	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.803	-0.878	41.798	0.126	0.126	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.007	-0.007	36.753	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.038	-0.016	34.979	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.007	-0.006	27.637	0.012	0.012	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.012	-0.013	29.508	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.010	-0.006	26.144	0.010	0.010	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.009	-0.016	24.067	0.020	0.020	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.094	0.008	25.345	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.074	-0.069	23.580	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.071	-0.009	26.124	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.003	-0.001	28.973	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.064	0.009	27.778	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.007	0.013	27.315	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.033	-0.011	32.070	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.019	-0.006	34.211	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.037	0.005	33.162	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.768	0.869	36.144	-0.152	-0.152	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.051	-0.024	37.962	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	TRP	0	0.020	-0.014	38.435	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.054	-0.027	40.034	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.836	-0.919	41.946	0.125	0.125	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.898	-0.933	44.080	0.103	0.103	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.039	-0.049	44.268	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.960	-0.966	46.959	0.091	0.091	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.036	-0.012	43.605	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.943	0.989	41.253	-0.112	-0.112	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.019	0.026	39.417	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.006	0.008	35.363	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.006	0.001	36.304	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.059	-0.008	30.347	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	HIS	0	0.018	0.026	27.647	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.037	-0.029	29.022	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.026	-0.005	23.681	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	CYS	0	-0.033	0.005	24.950	0.022	0.022	0.000	0.000	0.000	0.000
97	A	97	HIS	0	0.005	-0.027	21.273	0.039	0.039	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.007	-0.018	24.341	0.016	0.016	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.811	-0.850	26.750	0.206	0.206	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.046	-0.020	21.488	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	HIS	0	-0.057	-0.029	18.199	0.058	0.058	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.837	-0.903	20.669	0.332	0.332	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.058	-0.035	19.424	-0.029	-0.029	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.782	-0.880	23.378	0.246	0.246	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.016	0.018	26.350	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.020	-0.020	28.146	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.782	0.872	28.946	-0.231	-0.231	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.950	-0.973	28.315	0.204	0.204	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.093	-0.035	29.608	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.011	0.000	33.299	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.065	-0.014	35.828	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.013	-0.020	36.029	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.942	-0.964	35.671	0.133	0.133	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.021	-0.034	31.894	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.022	-0.009	34.952	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.008	-0.006	30.336	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.002	-0.008	33.929	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.006	-0.005	33.990	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.042	-0.022	32.508	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.013	-0.003	26.799	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.888	-0.948	27.159	0.143	0.143	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.782	0.865	28.530	-0.119	-0.119	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.032	0.017	30.888	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.030	0.004	32.685	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.016	-0.033	35.555	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.062	0.016	38.944	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.846	-0.920	41.810	0.077	0.077	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.733	-0.815	38.090	0.110	0.110	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.028	0.013	38.016	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.786	0.881	41.544	-0.080	-0.080	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.019	0.002	43.621	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.004	0.027	39.558	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.027	0.019	42.708	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.861	-0.921	44.835	0.089	0.089	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.062	-0.025	40.094	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.026	0.029	40.919	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	CYS	0	-0.090	-0.057	38.338	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.004	0.015	36.645	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.021	-0.009	30.422	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.012	-0.015	33.102	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.829	-0.919	25.860	0.273	0.273	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.049	0.011	29.634	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.025	-0.029	25.748	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.016	-0.009	26.743	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.750	0.816	16.328	-0.471	-0.471	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.818	-0.896	20.116	0.393	0.393	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.056	-0.013	22.551	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.027	0.007	22.548	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.015	-0.012	23.601	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.028	-0.014	25.394	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.023	-0.009	29.029	0.010	0.010	0.000	0.000	0.000	0.000
152	A	152	PRO	0	0.038	0.039	32.069	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.037	0.030	35.881	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.061	0.022	38.738	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.034	0.009	40.220	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.915	-0.947	38.879	0.102	0.102	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.046	0.019	36.009	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.820	-0.891	40.222	0.082	0.082	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.089	-0.059	43.728	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.006	-0.003	38.738	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.015	-0.013	42.310	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.807	0.880	43.517	-0.082	-0.082	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.060	-0.036	44.698	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	CYS	0	-0.036	-0.016	42.700	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	ARG	1	1.006	1.002	45.206	-0.095	-0.095	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.983	-0.986	47.366	0.071	0.071	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.744	0.837	46.546	-0.093	-0.093	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.027	0.000	48.515	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.055	-0.020	42.385	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.846	0.923	41.385	-0.108	-0.108	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.016	-0.011	38.426	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.024	0.013	31.792	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.007	0.001	32.322	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.720	-0.855	27.253	0.283	0.283	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.038	0.007	29.300	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.045	-0.027	24.249	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.885	0.924	19.697	-0.355	-0.355	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.063	0.037	26.311	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.021	-0.007	28.637	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.815	-0.933	24.641	0.265	0.265	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.005	0.015	28.162	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.041	-0.009	30.849	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	183	PRO	0	-0.049	-0.033	30.890	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.038	0.000	32.579	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.034	-0.047	33.641	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.963	-0.963	36.998	0.078	0.078	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.782	0.893	38.058	-0.099	-0.099	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.019	-0.047	37.653	0.008	0.008	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.029	0.001	35.190	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.052	0.031	36.778	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.817	-0.865	40.113	0.095	0.095	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.026	-0.008	35.223	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.025	0.007	37.290	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.030	0.015	38.616	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.093	-0.035	39.960	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.034	-0.007	36.382	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.847	-0.902	40.384	0.111	0.111	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.012	-0.040	36.651	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.026	-0.005	33.621	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	TYR	0	-0.097	-0.063	24.705	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.012	0.007	29.162	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.043	0.021	23.726	0.013	0.013	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.031	0.001	25.016	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.155	-0.102	17.943	0.024	0.024	0.000	0.000	0.000	0.000
205	A	205	LLP	-1	-0.702	-0.717	19.559	0.489	0.489	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.044	0.022	20.786	0.017	0.017	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.003	-0.001	22.924	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.028	0.002	19.909	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.051	0.025	20.423	0.006	0.006	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.076	-0.041	19.338	0.057	0.057	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.007	-0.018	19.264	0.061	0.061	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.030	0.024	21.859	-0.028	-0.028	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.029	-0.011	25.437	0.009	0.009	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.028	-0.004	28.121	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.011	0.004	31.671	0.007	0.007	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.026	0.004	34.123	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.078	0.024	37.496	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.046	0.021	40.728	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.006	0.001	43.444	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.014	0.006	44.500	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.059	0.040	37.381	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	CYS	0	0.005	0.012	39.872	0.009	0.009	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.011	-0.019	40.503	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.037	-0.032	41.616	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.036	0.015	36.896	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.738	0.836	37.188	-0.129	-0.129	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.043	-0.018	38.463	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	TRP	0	0.004	-0.014	36.422	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.875	0.957	33.009	-0.175	-0.175	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.784	0.877	34.237	-0.142	-0.142	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.853	0.939	36.259	-0.135	-0.135	0.000	0.000	0.000	0.000
232	A	232	TYR	0	0.022	0.000	30.091	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.044	-0.007	31.317	0.013	0.013	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.021	0.000	30.259	0.009	0.009	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.823	-0.895	31.163	0.165	0.165	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.005	-0.010	28.179	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.045	-0.029	32.793	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.007	-0.007	31.775	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.033	-0.029	29.249	0.017	0.017	0.000	0.000	0.000	0.000
240	A	240	TYR	0	0.046	0.012	29.394	0.018	0.018	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.026	-0.006	26.043	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	TYR	0	-0.007	0.008	22.136	0.010	0.010	0.000	0.000	0.000	0.000
243	A	243	ILE	0	0.021	0.029	26.468	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.027	0.011	29.569	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.058	-0.051	24.473	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.005	0.006	26.447	0.005	0.005	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.781	-0.889	27.363	0.161	0.161	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.011	-0.002	25.558	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.060	-0.071	22.606	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	TYR	0	0.003	0.017	26.519	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.814	-0.914	29.258	0.136	0.136	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.054	-0.010	25.392	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.789	0.859	21.109	-0.310	-0.310	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.845	0.938	28.142	-0.136	-0.136	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.836	-0.908	30.945	0.129	0.129	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.785	0.892	25.557	-0.193	-0.193	0.000	0.000	0.000	0.000
257	A	257	MET	0	-0.008	0.013	26.139	0.004	0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.064	0.028	29.268	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	GLN	0	-0.016	-0.012	26.531	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.024	-0.054	24.405	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	TYR	0	0.066	0.037	26.136	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.834	-0.909	28.624	0.092	0.092	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.032	-0.023	25.099	0.006	0.006	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.019	0.013	24.214	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.831	0.917	25.219	-0.110	-0.110	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.042	-0.027	27.913	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.045	-0.022	20.922	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.018	0.008	24.160	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.908	-0.941	25.225	0.034	0.034	0.000	0.000	0.000	0.000
270	A	270	GLN	0	-0.042	-0.018	24.668	-0.027	-0.027	0.000	0.000	0.000	0.000
271	A	271	PHE	0	-0.004	-0.019	18.404	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	272	ASN	0	0.040	0.010	23.861	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.032	0.008	26.990	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.068	-0.028	21.722	-0.018	-0.018	0.000	0.000	0.000	0.000
275	A	275	PRO	0	-0.034	-0.032	25.667	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.003	0.013	24.034	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.036	-0.017	20.803	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	HIS	0	0.019	0.019	22.970	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.023	-0.026	22.556	0.007	0.007	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.028	0.008	23.141	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	281	PRO	0	0.060	0.022	24.105	0.019	0.019	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.942	-0.954	26.609	0.065	0.065	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.006	-0.007	28.596	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	284	PRO	0	-0.038	-0.013	25.683	0.004	0.004	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.017	0.014	28.031	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	286	SER	0	0.053	0.016	26.159	0.010	0.010	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.032	-0.030	22.433	-0.015	-0.015	0.000	0.000	0.000	0.000
288	A	288	MET	0	-0.072	-0.018	20.883	0.020	0.020	0.000	0.000	0.000	0.000
289	A	289	PHE	0	0.000	0.002	21.171	-0.026	-0.026	0.000	0.000	0.000	0.000
290	A	290	HIS	0	-0.011	-0.005	19.493	0.015	0.015	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.029	-0.013	17.079	-0.026	-0.026	0.000	0.000	0.000	0.000
292	A	292	HIS	0	-0.005	0.000	18.239	0.035	0.035	0.000	0.000	0.000	0.000
293	A	293	PHE	0	0.026	-0.013	16.251	-0.024	-0.024	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.868	-0.931	20.125	0.014	0.014	0.000	0.000	0.000	0.000
295	A	295	GLY	0	-0.015	-0.011	20.840	-0.030	-0.030	0.000	0.000	0.000	0.000
296	A	296	GLN	0	-0.047	-0.045	17.086	0.017	0.017	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.029	-0.013	12.156	-0.054	-0.054	0.000	0.000	0.000	0.000
298	A	298	ALA	0	-0.076	-0.042	13.264	-0.118	-0.118	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.869	-0.933	14.868	-0.219	-0.219	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.022	-0.009	14.829	-0.043	-0.043	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.009	0.001	9.938	-0.108	-0.108	0.000	0.000	0.000	0.000
302	A	302	PRO	0	-0.055	-0.028	11.789	-0.106	-0.106	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.872	0.951	13.560	0.160	0.160	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.028	0.011	12.275	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.813	-0.903	9.262	-1.530	-1.530	0.000	0.000	0.000	0.000
306	A	306	GLN	0	-0.005	-0.001	10.826	0.022	0.022	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.005	0.005	13.925	0.034	0.034	0.000	0.000	0.000	0.000
308	A	308	GLN	0	0.020	0.026	9.892	0.231	0.231	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.973	-0.990	9.128	-1.503	-1.503	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.853	-0.897	11.839	-0.353	-0.353	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.065	-0.054	15.346	0.063	0.063	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.027	0.034	12.818	0.042	0.042	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.028	-0.007	13.858	0.085	0.085	0.000	0.000	0.000	0.000
314	A	314	GLY	0	-0.002	-0.013	12.335	-0.049	-0.049	0.000	0.000	0.000	0.000
315	A	315	PHE	0	0.018	-0.004	13.039	0.066	0.066	0.000	0.000	0.000	0.000
316	A	316	VAL	0	0.025	0.002	11.368	0.045	0.045	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.031	0.008	8.764	-0.085	-0.085	0.000	0.000	0.000	0.000
318	A	318	TYR	0	-0.071	-0.052	7.208	0.375	0.375	0.000	0.000	0.000	0.000
319	A	319	LEU	0	0.036	0.029	8.846	-0.078	-0.078	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.034	-0.019	11.077	0.078	0.078	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.788	-0.880	13.872	0.036	0.036	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.889	0.953	16.309	-0.225	-0.225	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.904	-0.948	20.063	0.062	0.062	0.000	0.000	0.000	0.000
324	A	324	GLY	0	0.031	0.024	22.710	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	325	TYR	0	-0.049	-0.022	20.538	-0.015	-0.015	0.000	0.000	0.000	0.000
326	A	326	CYS	0	-0.068	-0.020	15.549	0.012	0.012	0.000	0.000	0.000	0.000
327	A	327	SER	0	0.037	0.011	16.293	-0.021	-0.021	0.000	0.000	0.000	0.000
328	A	328	THR	0	-0.028	-0.030	12.439	0.060	0.060	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.776	-0.837	14.661	0.421	0.421	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.036	-0.001	15.515	0.062	0.062	0.000	0.000	0.000	0.000
331	A	331	SER	0	0.011	-0.018	17.987	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	332	VAL	0	-0.016	0.005	18.874	0.043	0.043	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.027	0.008	20.514	0.008	0.008	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.762	-0.860	21.137	0.213	0.213	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.020	0.004	16.926	-0.028	-0.028	0.000	0.000	0.000	0.000
336	A	336	TYR	0	0.071	0.031	18.995	-0.039	-0.039	0.000	0.000	0.000	0.000
337	A	337	GLY	0	-0.022	-0.005	20.848	-0.035	-0.035	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.976	-0.988	19.580	0.188	0.188	0.000	0.000	0.000	0.000
339	A	339	LEU	0	-0.075	-0.014	17.903	-0.026	-0.026	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.782	-0.862	21.811	-0.022	-0.022	0.000	0.000	0.000	0.000
341	A	341	GLN	0	-0.012	-0.028	24.263	0.010	0.010	0.000	0.000	0.000	0.000
342	A	342	GLN	0	-0.011	-0.004	26.206	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	343	THR	0	-0.020	-0.039	19.800	-0.024	-0.024	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.820	0.908	21.546	-0.083	-0.083	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.867	-0.923	23.032	-0.026	-0.026	0.000	0.000	0.000	0.000
346	A	346	ALA	0	-0.034	-0.022	22.845	-0.011	-0.011	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.041	0.017	19.712	-0.024	-0.024	0.000	0.000	0.000	0.000
348	A	348	PHE	0	0.045	0.009	20.404	-0.019	-0.019	0.000	0.000	0.000	0.000
349	A	349	ALA	0	-0.085	-0.034	22.565	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.808	0.877	18.851	0.318	0.318	0.000	0.000	0.000	0.000
351	A	351	LEU	0	0.040	0.020	17.466	-0.032	-0.032	0.000	0.000	0.000	0.000
352	A	352	ARG	1	0.921	0.951	20.342	0.040	0.040	0.000	0.000	0.000	0.000
353	A	353	GLN	0	-0.073	-0.035	22.852	-0.015	-0.015	0.000	0.000	0.000	0.000
354	A	354	ALA	0	-0.016	0.009	19.185	-0.020	-0.020	0.000	0.000	0.000	0.000
355	A	355	PHE	0	0.011	0.013	17.467	-0.004	-0.004	0.000	0.000	0.000	0.000

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