FMO DATABASE

FMODB ID: Z6LJN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5737086.63609
FMO2-HF: Nuclear repulsion	5596892.946939
FMO2-HF: Total energy	-140193.68915
FMO2-MP2: Total energy	-140600.777644

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.
-16.195	-12.414	14.175	-5.638	-12.318	-0.022

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 : -0.023 / q_NPA : -0.009

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	0.930	0.941	2.981	-3.779	-1.535	0.173	-1.271	-1.146	-0.003
4	A	4	LEU	0	0.052	0.057	5.702	-0.054	-0.054	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.938	0.964	2.545	-5.480	-4.901	2.747	-0.618	-2.709	0.004
6	A	6	THR	0	-0.041	-0.043	2.252	-3.695	-0.340	3.739	-2.665	-4.429	-0.025
7	A	7	SER	0	0.025	0.003	3.095	1.856	1.380	0.065	0.888	-0.477	-0.001
8	A	8	PHE	0	0.000	0.034	6.346	0.401	0.401	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.031	-0.008	2.494	-3.037	-5.124	7.452	-1.955	-3.410	0.003
10	A	10	GLN	0	-0.072	-0.034	4.367	-0.563	-0.397	-0.001	-0.017	-0.147	0.000
11	A	11	THR	0	-0.032	-0.003	7.136	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.109	-0.067	10.442	0.100	0.100	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.058	0.031	13.263	0.029	0.029	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.066	-0.030	11.356	0.040	0.040	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.051	0.022	14.982	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.030	-0.004	14.165	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.001	-0.005	15.244	0.058	0.058	0.000	0.000	0.000	0.000
18	A	18	HIS	0	0.011	-0.006	16.099	-0.074	-0.074	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.076	0.063	14.281	-0.064	-0.064	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.864	0.925	7.951	-0.673	-0.673	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.980	1.009	11.605	-0.944	-0.944	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.002	-0.013	12.523	0.057	0.057	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.068	0.017	14.237	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.006	0.008	16.850	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.043	0.052	16.945	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.041	0.039	19.633	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.928	0.941	21.012	-0.185	-0.185	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.023	-0.025	21.514	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.000	0.013	24.066	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.011	-0.010	25.995	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.045	0.000	26.772	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.024	-0.011	28.632	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.068	-0.024	30.925	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.003	0.002	33.046	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.885	-0.943	33.087	0.108	0.108	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.984	-0.997	35.314	0.085	0.085	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.090	-0.035	35.719	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.017	-0.008	36.637	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.017	-0.029	35.104	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.780	-0.869	33.761	0.173	0.173	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.021	-0.017	36.803	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.087	-0.046	36.229	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.045	0.032	36.611	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.048	-0.010	37.561	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.014	0.003	39.268	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.006	-0.015	39.111	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.032	0.018	33.385	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.001	-0.009	34.414	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.840	-0.907	36.258	0.118	0.118	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.006	-0.009	38.657	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.015	0.001	30.414	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.774	-0.877	36.078	0.167	0.167	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.004	-0.006	37.360	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.803	0.891	33.988	-0.159	-0.159	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.008	-0.017	32.096	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.026	0.001	36.680	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.899	-0.946	39.675	0.110	0.110	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.130	-0.059	35.047	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.036	-0.042	34.297	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.005	0.015	38.385	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.079	-0.023	39.347	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.851	-0.925	42.292	0.106	0.106	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.819	-0.888	41.446	0.132	0.132	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.009	-0.011	36.420	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.027	-0.006	35.173	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.004	-0.019	27.669	0.014	0.014	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.014	-0.021	29.769	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.011	-0.010	26.336	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.019	-0.021	24.352	0.019	0.019	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.101	0.003	25.133	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.102	-0.064	23.578	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.060	-0.013	26.171	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.008	0.008	29.116	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.052	-0.004	27.853	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.007	0.012	27.650	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.035	-0.015	32.118	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.012	0.002	34.258	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.034	0.009	33.069	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.791	0.886	36.325	-0.161	-0.161	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.056	-0.013	38.221	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	TRP	0	0.033	-0.008	38.580	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.053	-0.045	39.965	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.867	-0.944	41.872	0.131	0.131	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.880	-0.925	44.168	0.109	0.109	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.053	-0.047	44.277	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.961	-0.958	46.703	0.098	0.098	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.019	-0.010	43.603	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.934	0.987	41.300	-0.120	-0.120	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.031	0.027	39.526	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.007	0.001	35.128	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.014	0.009	36.183	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.044	-0.018	30.475	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	HIS	0	0.024	0.025	27.687	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.014	-0.019	28.907	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.032	-0.009	23.717	0.011	0.011	0.000	0.000	0.000	0.000
96	A	96	CYS	0	-0.029	0.020	24.956	0.024	0.024	0.000	0.000	0.000	0.000
97	A	97	HIS	0	0.011	-0.030	21.348	0.044	0.044	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.001	-0.021	24.401	0.015	0.015	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.823	-0.861	26.952	0.227	0.227	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.041	-0.021	21.422	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	HIS	0	-0.069	-0.034	18.319	0.059	0.059	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.796	-0.892	21.096	0.353	0.353	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.073	-0.044	19.168	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.797	-0.885	23.572	0.266	0.266	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.025	0.016	26.562	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.001	-0.015	28.296	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.801	0.884	29.002	-0.251	-0.251	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.975	-0.970	28.768	0.214	0.214	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.085	-0.040	29.765	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.011	0.001	33.506	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.073	-0.013	36.108	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.012	-0.027	36.080	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.960	-0.968	35.845	0.145	0.145	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.013	-0.018	32.268	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.021	-0.005	35.493	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.017	-0.013	30.404	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.012	-0.018	34.082	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.011	-0.003	34.070	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.027	-0.021	32.556	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.016	-0.007	27.101	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.890	-0.944	27.372	0.166	0.166	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.763	0.848	28.505	-0.139	-0.139	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.026	0.023	30.882	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.019	0.006	32.825	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.005	-0.029	35.540	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.057	0.013	38.971	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.877	-0.940	41.890	0.087	0.087	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.744	-0.824	38.045	0.124	0.124	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.029	0.018	38.258	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.815	0.899	41.565	-0.089	-0.089	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.041	-0.012	43.594	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.024	0.005	39.490	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.029	0.031	42.948	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.867	-0.930	44.909	0.097	0.097	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.067	-0.027	40.024	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.042	0.041	41.045	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	CYS	0	-0.112	-0.065	38.174	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.023	0.026	36.528	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.013	-0.004	30.268	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.020	-0.017	33.199	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.843	-0.931	25.742	0.303	0.303	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.050	0.015	30.053	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.042	-0.036	26.086	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.027	-0.004	26.729	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.805	0.844	16.652	-0.524	-0.524	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.857	-0.919	20.313	0.446	0.446	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.052	-0.010	22.434	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.020	0.014	22.343	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.003	-0.013	23.397	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.012	-0.003	25.770	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.027	-0.002	29.342	0.011	0.011	0.000	0.000	0.000	0.000
152	A	152	PRO	0	0.039	0.040	32.287	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.053	0.030	35.994	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.080	0.020	38.617	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.017	0.005	40.082	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.935	-0.967	38.966	0.114	0.114	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.038	0.016	36.237	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.840	-0.914	40.356	0.089	0.089	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.127	-0.067	43.913	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.010	0.001	38.898	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.003	-0.004	42.429	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.857	0.908	43.629	-0.089	-0.089	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.017	0.013	44.608	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	CYS	0	-0.002	-0.001	42.695	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.995	1.005	45.239	-0.100	-0.100	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-1.008	-1.002	47.509	0.076	0.076	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.770	0.838	46.267	-0.102	-0.102	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.046	-0.003	48.387	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.055	-0.017	42.047	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.834	0.915	41.396	-0.116	-0.116	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.014	-0.013	38.509	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.029	0.014	31.907	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.013	-0.001	32.521	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.722	-0.866	27.390	0.306	0.306	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.041	0.002	29.609	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.047	-0.022	24.233	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.889	0.928	19.786	-0.396	-0.396	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.055	0.033	26.418	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.024	-0.006	28.255	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.803	-0.929	24.421	0.290	0.290	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.012	0.007	28.063	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.051	-0.013	30.958	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	183	PRO	0	-0.040	-0.021	30.772	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.018	0.001	32.650	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.039	-0.050	33.737	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.981	-0.968	36.792	0.085	0.085	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.803	0.907	37.667	-0.107	-0.107	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.025	-0.039	37.314	0.008	0.008	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.042	0.001	35.068	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.050	0.037	36.639	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.821	-0.884	40.046	0.102	0.102	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.046	-0.013	35.268	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.020	-0.006	37.059	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.027	0.019	38.425	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.092	-0.038	40.238	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.016	0.004	36.414	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.848	-0.899	40.359	0.119	0.119	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.020	-0.035	36.800	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.032	-0.012	33.577	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	TYR	0	-0.054	0.001	24.784	0.002	0.002	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.008	0.009	29.254	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.035	0.017	23.745	0.011	0.011	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.026	0.001	25.144	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.158	-0.110	17.829	0.030	0.030	0.000	0.000	0.000	0.000
205	A	205	LLP	-1	-0.745	-0.764	19.548	0.539	0.539	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.055	0.026	20.953	0.012	0.012	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.003	0.000	23.007	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.012	0.010	19.960	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.038	0.019	20.587	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.092	-0.056	18.955	0.057	0.057	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.003	-0.019	19.494	0.057	0.057	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.023	0.027	22.052	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.021	-0.018	25.573	0.012	0.012	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.038	-0.009	28.169	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.009	0.007	31.813	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.006	-0.005	34.152	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.079	0.026	37.419	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.041	0.020	40.699	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.013	0.011	43.344	0.005	0.005	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.002	-0.005	44.688	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.071	0.024	37.424	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	CYS	0	0.012	0.021	40.083	0.010	0.010	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.046	-0.026	40.772	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.020	-0.017	41.732	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.038	0.016	37.118	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.753	0.835	37.384	-0.133	-0.133	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.031	-0.006	38.840	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	TRP	0	0.018	-0.002	36.441	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.912	0.974	32.955	-0.184	-0.184	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.802	0.881	34.522	-0.146	-0.146	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.831	0.936	36.379	-0.142	-0.142	0.000	0.000	0.000	0.000
232	A	232	TYR	0	0.022	-0.010	30.380	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.042	0.002	31.575	0.012	0.012	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.021	-0.003	30.433	0.014	0.014	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.826	-0.896	31.411	0.166	0.166	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.016	-0.020	28.065	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.033	-0.021	32.622	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.003	-0.007	31.776	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.030	-0.023	28.964	0.018	0.018	0.000	0.000	0.000	0.000
240	A	240	TYR	0	0.065	0.016	29.543	0.015	0.015	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.039	-0.006	26.051	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	TYR	0	-0.012	-0.009	21.877	0.011	0.011	0.000	0.000	0.000	0.000
243	A	243	ILE	0	0.033	0.040	26.359	0.004	0.004	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.025	0.009	29.281	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.062	-0.053	24.252	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.012	0.007	26.190	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.783	-0.889	27.093	0.168	0.168	0.000	0.000	0.000	0.000
248	A	248	TYR	0	0.007	0.008	25.186	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.058	-0.069	22.242	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	TYR	0	0.006	0.015	26.289	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.822	-0.922	29.024	0.139	0.139	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.079	-0.023	24.839	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.768	0.845	20.724	-0.325	-0.325	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.853	0.945	27.796	-0.137	-0.137	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.877	-0.918	30.714	0.132	0.132	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.844	0.919	25.160	-0.198	-0.198	0.000	0.000	0.000	0.000
257	A	257	MET	0	0.005	0.011	25.697	0.008	0.008	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.056	0.021	28.777	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	GLN	0	0.001	-0.002	26.823	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.030	-0.045	24.107	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	TYR	0	0.071	0.025	25.750	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.845	-0.907	28.146	0.101	0.101	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.028	-0.020	24.955	0.006	0.006	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.001	0.013	24.145	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.847	0.911	25.126	-0.118	-0.118	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.044	-0.013	27.464	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.038	-0.026	20.805	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.032	0.012	24.254	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.926	-0.948	25.303	0.047	0.047	0.000	0.000	0.000	0.000
270	A	270	GLN	0	-0.044	-0.025	24.496	-0.028	-0.028	0.000	0.000	0.000	0.000
271	A	271	PHE	0	-0.011	-0.023	18.332	-0.014	-0.014	0.000	0.000	0.000	0.000
272	A	272	ASN	0	0.033	0.013	23.741	-0.013	-0.013	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.045	0.002	26.732	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.058	-0.028	21.568	-0.018	-0.018	0.000	0.000	0.000	0.000
275	A	275	PRO	0	-0.033	-0.025	25.634	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.008	0.015	24.314	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.056	-0.026	20.834	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	HIS	0	0.030	0.019	23.111	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.024	-0.028	22.552	0.011	0.011	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.050	0.015	23.399	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	281	PRO	0	0.077	0.009	24.034	0.021	0.021	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.938	-0.951	26.635	0.082	0.082	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.003	-0.011	28.310	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	284	PRO	0	-0.015	-0.002	25.647	0.004	0.004	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.008	0.011	27.996	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	286	SER	0	0.042	-0.001	26.346	0.009	0.009	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.038	-0.030	22.563	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	288	MET	0	-0.062	-0.009	20.673	0.022	0.022	0.000	0.000	0.000	0.000
289	A	289	PHE	0	0.004	0.009	20.817	-0.029	-0.029	0.000	0.000	0.000	0.000
290	A	290	HIS	0	-0.056	-0.033	19.419	0.023	0.023	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.021	-0.010	16.896	-0.031	-0.031	0.000	0.000	0.000	0.000
292	A	292	HIS	0	0.009	0.005	18.047	0.045	0.045	0.000	0.000	0.000	0.000
293	A	293	PHE	0	0.009	-0.014	16.102	-0.028	-0.028	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.855	-0.923	20.136	0.045	0.045	0.000	0.000	0.000	0.000
295	A	295	GLY	0	-0.037	-0.024	20.650	-0.029	-0.029	0.000	0.000	0.000	0.000
296	A	296	GLN	0	-0.022	-0.033	17.125	0.023	0.023	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.014	-0.018	12.020	-0.063	-0.063	0.000	0.000	0.000	0.000
298	A	298	ALA	0	-0.057	-0.039	13.476	-0.110	-0.110	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.869	-0.923	14.742	-0.172	-0.172	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.031	-0.014	15.010	-0.054	-0.054	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.022	0.002	9.788	-0.093	-0.093	0.000	0.000	0.000	0.000
302	A	302	PRO	0	-0.071	-0.036	11.651	-0.126	-0.126	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.894	0.964	13.158	0.137	0.137	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.011	0.001	12.045	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.794	-0.890	9.346	-1.477	-1.477	0.000	0.000	0.000	0.000
306	A	306	GLN	0	-0.002	0.010	10.839	0.009	0.009	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.008	-0.005	14.093	0.015	0.015	0.000	0.000	0.000	0.000
308	A	308	GLN	0	0.018	0.014	9.590	0.219	0.219	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.983	-0.995	9.585	-1.529	-1.529	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.853	-0.889	11.743	-0.376	-0.376	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.051	-0.038	15.446	0.059	0.059	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.034	0.032	12.659	0.033	0.033	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.002	0.000	13.722	0.087	0.087	0.000	0.000	0.000	0.000
314	A	314	GLY	0	-0.019	-0.024	12.222	-0.050	-0.050	0.000	0.000	0.000	0.000
315	A	315	PHE	0	0.006	-0.019	12.868	0.059	0.059	0.000	0.000	0.000	0.000
316	A	316	VAL	0	0.033	0.009	11.184	0.070	0.070	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.016	0.000	8.513	-0.084	-0.084	0.000	0.000	0.000	0.000
318	A	318	TYR	0	-0.067	-0.053	6.883	0.303	0.303	0.000	0.000	0.000	0.000
319	A	319	LEU	0	0.031	0.026	8.702	-0.063	-0.063	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.028	-0.014	11.220	0.081	0.081	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.791	-0.878	13.932	0.076	0.076	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.901	0.954	16.189	-0.277	-0.277	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.925	-0.958	19.838	0.094	0.094	0.000	0.000	0.000	0.000
324	A	324	GLY	0	0.041	0.022	22.274	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	325	TYR	0	-0.031	-0.010	20.442	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	326	CYS	0	-0.066	-0.022	15.367	0.015	0.015	0.000	0.000	0.000	0.000
327	A	327	SER	0	0.011	0.001	16.076	-0.024	-0.024	0.000	0.000	0.000	0.000
328	A	328	THR	0	-0.015	-0.020	12.229	0.075	0.075	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.776	-0.834	14.583	0.453	0.453	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.058	-0.016	15.369	0.074	0.074	0.000	0.000	0.000	0.000
331	A	331	SER	0	0.027	0.001	17.508	-0.028	-0.028	0.000	0.000	0.000	0.000
332	A	332	VAL	0	-0.018	-0.013	18.596	0.042	0.042	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.013	0.001	20.201	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.766	-0.862	20.567	0.222	0.222	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.009	0.009	16.581	-0.028	-0.028	0.000	0.000	0.000	0.000
336	A	336	TYR	0	0.073	0.036	18.585	-0.047	-0.047	0.000	0.000	0.000	0.000
337	A	337	GLY	0	-0.045	-0.024	20.670	-0.036	-0.036	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.965	-0.968	19.329	0.171	0.171	0.000	0.000	0.000	0.000
339	A	339	LEU	0	-0.093	-0.028	17.590	-0.030	-0.030	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.786	-0.866	21.589	-0.025	-0.025	0.000	0.000	0.000	0.000
341	A	341	GLN	0	-0.012	-0.041	24.350	0.009	0.009	0.000	0.000	0.000	0.000
342	A	342	GLN	0	-0.011	0.000	26.181	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	343	THR	0	-0.017	-0.034	19.770	-0.024	-0.024	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.832	0.923	21.433	-0.082	-0.082	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.876	-0.938	23.013	-0.027	-0.027	0.000	0.000	0.000	0.000
346	A	346	ALA	0	-0.027	-0.020	22.410	-0.011	-0.011	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.031	0.013	19.513	-0.026	-0.026	0.000	0.000	0.000	0.000
348	A	348	PHE	0	0.052	0.016	20.226	-0.019	-0.019	0.000	0.000	0.000	0.000
349	A	349	ALA	0	-0.055	-0.015	22.455	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.800	0.885	18.813	0.324	0.324	0.000	0.000	0.000	0.000
351	A	351	LEU	0	0.014	-0.002	17.257	-0.028	-0.028	0.000	0.000	0.000	0.000
352	A	352	ARG	1	0.917	0.939	20.095	0.038	0.038	0.000	0.000	0.000	0.000
353	A	353	GLN	0	-0.085	-0.040	22.639	-0.017	-0.017	0.000	0.000	0.000	0.000
354	A	354	ALA	0	-0.020	0.016	18.816	-0.012	-0.012	0.000	0.000	0.000	0.000
355	A	355	PHE	0	0.016	0.019	16.971	-0.009	-0.009	0.000	0.000	0.000	0.000

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