FMO DATABASE

FMODB ID: 6N7MZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5735514.6909
FMO2-HF: Nuclear repulsion	5595322.313963
FMO2-HF: Total energy	-140192.376937
FMO2-MP2: Total energy	-140599.449909

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.
-16.97	-12.374	12.808	-5.228	-12.172	-0.024

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 : -0.017 / q_NPA : -0.008

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	0.959	0.968	2.798	-3.589	-1.175	0.368	-1.364	-1.417	-0.007
4	A	4	LEU	0	0.045	0.052	5.577	0.069	0.069	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.911	0.945	2.523	-5.272	-4.962	3.163	-0.649	-2.824	0.002
6	A	6	THR	0	-0.034	-0.048	2.267	-3.507	0.097	3.153	-2.614	-4.142	-0.023
7	A	7	SER	0	0.012	-0.007	3.080	1.800	1.180	0.065	1.010	-0.454	-0.001
8	A	8	PHE	0	0.000	0.035	6.508	0.337	0.337	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.008	0.017	2.631	-3.896	-5.256	6.059	-1.564	-3.135	0.005
10	A	10	GLN	0	-0.069	-0.041	4.047	-0.769	-0.521	0.000	-0.047	-0.200	0.000
11	A	11	THR	0	-0.034	-0.010	7.179	-0.058	-0.058	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.116	-0.072	10.496	0.097	0.097	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.062	0.032	13.365	0.027	0.027	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.057	-0.015	11.486	0.030	0.030	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.039	0.018	15.061	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.033	-0.005	14.098	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.000	-0.007	15.392	0.057	0.057	0.000	0.000	0.000	0.000
18	A	18	HIS	0	0.015	0.002	16.311	-0.071	-0.071	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.080	0.066	14.460	-0.065	-0.065	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.854	0.922	8.087	-0.766	-0.766	0.000	0.000	0.000	0.000
21	A	21	ARG	1	1.020	1.023	11.849	-1.111	-1.111	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.006	-0.020	12.757	0.073	0.073	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.068	0.021	14.484	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.007	-0.003	17.109	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.069	0.060	17.281	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.026	0.047	19.874	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.934	0.941	21.321	-0.203	-0.203	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.010	-0.011	21.845	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.005	0.017	24.313	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.010	-0.011	26.225	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.042	0.001	27.014	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.024	-0.010	28.885	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.066	-0.026	31.385	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.003	0.005	33.297	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.879	-0.940	33.432	0.120	0.120	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.998	-1.008	35.567	0.096	0.096	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.084	-0.031	35.958	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.019	-0.008	36.881	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.019	-0.051	35.307	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.777	-0.859	34.121	0.189	0.189	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.010	0.002	37.028	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.103	-0.047	36.642	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.047	0.030	36.817	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.053	-0.013	37.764	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.015	0.008	39.488	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.005	-0.011	39.273	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.028	0.020	33.605	0.009	0.009	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.002	-0.011	34.394	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.843	-0.916	36.482	0.129	0.129	0.000	0.000	0.000	0.000
50	A	50	PRO	0	-0.009	-0.008	38.845	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.001	0.006	30.766	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.785	-0.896	36.248	0.182	0.182	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.007	0.000	37.571	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.807	0.882	34.538	-0.169	-0.169	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.002	-0.024	32.480	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.020	0.004	36.883	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.901	-0.944	39.869	0.120	0.120	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.129	-0.060	35.357	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.042	-0.048	34.449	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.007	0.017	38.564	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.082	-0.024	39.540	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.893	-0.948	42.466	0.113	0.113	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.856	-0.938	41.892	0.142	0.142	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.007	-0.011	36.561	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.037	-0.014	35.395	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.002	-0.015	28.001	0.014	0.014	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.037	-0.039	29.957	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.005	-0.010	26.634	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.016	-0.010	24.645	0.019	0.019	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.076	0.002	25.315	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.062	-0.028	23.617	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.072	-0.018	26.336	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.006	0.006	29.290	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.049	-0.001	27.964	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.026	0.025	27.876	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.037	-0.014	32.264	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.014	-0.001	34.428	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.032	0.008	33.184	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.833	0.903	36.468	-0.180	-0.180	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.063	-0.018	38.359	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	TRP	0	0.035	-0.013	38.676	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.052	-0.044	40.168	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.900	-0.957	41.999	0.142	0.142	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.889	-0.925	44.317	0.119	0.119	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.058	-0.042	44.412	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.951	-0.960	46.860	0.106	0.106	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.022	-0.010	43.754	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.926	0.976	41.223	-0.134	-0.134	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.034	0.028	39.381	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.018	-0.003	35.167	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.015	0.008	36.250	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.040	-0.031	30.490	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	HIS	0	0.011	0.016	27.837	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.000	-0.014	28.878	0.013	0.013	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.029	-0.009	23.526	0.011	0.011	0.000	0.000	0.000	0.000
96	A	96	CYS	0	-0.014	0.022	25.041	0.026	0.026	0.000	0.000	0.000	0.000
97	A	97	HIS	0	0.008	-0.029	21.562	0.046	0.046	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.003	-0.023	24.507	0.016	0.016	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.822	-0.854	27.027	0.247	0.247	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.049	-0.023	21.735	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	HIS	0	-0.097	-0.053	17.986	0.066	0.066	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.803	-0.902	21.208	0.387	0.387	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.070	-0.042	19.261	-0.045	-0.045	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.851	-0.911	23.566	0.306	0.306	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.015	0.006	26.564	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.010	-0.016	28.308	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.854	0.913	29.932	-0.260	-0.260	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.962	-0.962	28.723	0.240	0.240	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.078	-0.036	29.968	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	110	HIS	0	-0.017	-0.016	33.508	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.074	-0.013	36.111	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.005	-0.023	36.132	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.964	-0.970	35.854	0.160	0.160	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.014	-0.020	32.316	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.005	0.006	35.521	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.026	-0.017	30.412	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.018	-0.020	34.132	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.014	-0.006	34.126	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.032	-0.020	32.378	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.010	-0.013	27.085	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.898	-0.949	27.403	0.174	0.174	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.776	0.876	28.522	-0.147	-0.147	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.023	0.019	30.960	0.010	0.010	0.000	0.000	0.000	0.000
124	A	124	MET	0	-0.012	0.010	32.895	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.009	-0.002	35.606	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.060	0.011	39.039	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.941	-0.977	41.974	0.092	0.092	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.772	-0.876	37.853	0.134	0.134	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.018	0.019	38.544	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.900	0.943	41.647	-0.095	-0.095	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.040	-0.002	43.707	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.017	0.003	39.539	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.025	0.026	42.982	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.895	-0.958	44.993	0.105	0.105	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.080	-0.033	40.064	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.037	0.038	41.185	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	CYS	0	-0.085	-0.047	38.106	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.025	0.022	36.681	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.019	-0.004	30.309	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.024	-0.023	33.327	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.869	-0.946	25.539	0.328	0.328	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.059	0.013	30.187	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.038	-0.030	26.224	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.054	0.004	26.958	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.882	0.906	17.298	-0.550	-0.550	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.898	-0.944	20.488	0.471	0.471	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.056	-0.012	22.490	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.029	0.022	22.430	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.001	-0.018	23.482	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.011	0.000	25.886	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.028	-0.004	29.446	0.013	0.013	0.000	0.000	0.000	0.000
152	A	152	PRO	0	0.044	0.039	32.408	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.056	0.041	36.110	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.069	0.015	38.745	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.000	0.001	40.231	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.925	-0.966	39.297	0.124	0.124	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.028	0.009	36.317	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.894	-0.950	40.496	0.098	0.098	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.113	-0.059	44.060	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.002	-0.004	39.063	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.003	-0.018	42.630	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.923	0.954	43.775	-0.095	-0.095	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.020	0.013	44.947	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	CYS	0	0.011	0.007	42.702	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.996	1.007	45.367	-0.106	-0.106	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-1.023	-1.013	47.653	0.081	0.081	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.809	0.876	46.227	-0.110	-0.110	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.049	-0.006	48.519	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.049	-0.009	42.226	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.829	0.905	41.621	-0.125	-0.125	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.024	-0.029	38.605	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	HIS	0	0.019	0.002	32.116	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.004	0.001	32.496	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.726	-0.869	27.588	0.327	0.327	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.046	0.003	29.776	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.047	-0.024	24.441	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.877	0.935	19.913	-0.422	-0.422	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.065	0.036	26.610	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.005	-0.016	28.298	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.796	-0.920	24.441	0.308	0.308	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.018	0.001	28.209	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.053	-0.015	31.140	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	183	PRO	0	-0.040	-0.021	31.006	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.003	0.011	32.797	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.041	-0.059	33.989	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.992	-0.972	36.923	0.090	0.090	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.889	0.959	37.810	-0.114	-0.114	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.008	0.005	37.469	0.009	0.009	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.046	-0.001	35.210	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.047	0.035	36.806	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.927	-0.974	40.214	0.108	0.108	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.042	-0.014	35.500	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.018	-0.009	37.248	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.019	0.018	38.620	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.093	-0.037	40.520	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.011	0.019	36.618	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.835	-0.887	40.531	0.130	0.130	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.007	-0.016	37.168	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.024	-0.006	33.668	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	TYR	0	-0.033	0.005	25.134	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.003	0.015	29.429	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.017	0.004	23.831	0.012	0.012	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.023	0.001	25.346	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.165	-0.125	17.850	0.031	0.031	0.000	0.000	0.000	0.000
205	A	205	LLP	-1	-0.767	-0.800	19.740	0.583	0.583	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.067	0.037	21.139	0.011	0.011	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.013	-0.005	23.182	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.011	0.008	20.166	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.027	0.013	20.817	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.095	-0.051	19.361	0.055	0.055	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.006	-0.022	19.708	0.060	0.060	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.025	0.032	22.259	-0.033	-0.033	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.028	-0.024	25.771	0.012	0.012	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.023	0.000	28.354	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.007	0.009	31.997	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.004	-0.008	34.332	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.074	0.024	37.589	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.043	0.025	40.900	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.043	0.026	43.547	0.006	0.006	0.000	0.000	0.000	0.000
220	A	220	ALA	0	-0.007	-0.009	44.860	0.004	0.004	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.075	0.026	37.690	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	CYS	0	0.025	0.026	40.292	0.011	0.011	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.049	-0.026	40.943	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.010	-0.008	41.644	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.032	0.014	37.330	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.810	0.904	37.577	-0.144	-0.144	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.029	-0.005	39.008	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	TRP	0	0.019	-0.006	36.586	0.005	0.005	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.936	0.989	33.211	-0.200	-0.200	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.860	0.930	34.686	-0.163	-0.163	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.842	0.933	36.442	-0.155	-0.155	0.000	0.000	0.000	0.000
232	A	232	TYR	0	0.032	0.009	30.549	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	GLY	0	-0.044	0.001	31.630	0.013	0.013	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.020	-0.003	30.603	0.016	0.016	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.871	-0.935	31.579	0.183	0.183	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.033	-0.029	28.207	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.028	-0.014	32.815	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.006	-0.008	32.046	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.029	-0.030	28.835	0.020	0.020	0.000	0.000	0.000	0.000
240	A	240	TYR	0	0.063	0.020	29.768	0.014	0.014	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.048	-0.011	26.325	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	TYR	0	-0.003	-0.002	21.822	0.014	0.014	0.000	0.000	0.000	0.000
243	A	243	ILE	0	0.025	0.036	26.588	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.032	0.014	29.250	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.070	-0.062	24.502	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.015	0.006	26.419	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.789	-0.887	27.323	0.181	0.181	0.000	0.000	0.000	0.000
248	A	248	TYR	0	0.003	0.007	25.631	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.069	-0.091	22.494	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	TYR	0	0.007	0.014	26.522	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.837	-0.916	29.245	0.148	0.148	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.108	-0.035	24.996	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.782	0.853	21.037	-0.339	-0.339	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.902	0.985	28.007	-0.147	-0.147	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.903	-0.946	30.916	0.139	0.139	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.866	0.934	25.451	-0.204	-0.204	0.000	0.000	0.000	0.000
257	A	257	MET	0	0.012	0.012	25.854	0.008	0.008	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.056	0.021	28.921	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	GLN	0	-0.009	-0.006	27.555	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.039	-0.058	24.206	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	TYR	0	0.059	0.019	25.874	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.899	-0.956	28.268	0.101	0.101	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.037	-0.027	25.017	0.006	0.006	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.007	0.016	24.227	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.903	0.958	25.216	-0.120	-0.120	0.000	0.000	0.000	0.000
266	A	266	GLN	0	0.011	0.013	27.218	-0.017	-0.017	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.058	-0.033	20.864	-0.014	-0.014	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.032	0.013	24.397	-0.013	-0.013	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.943	-0.958	25.386	0.050	0.050	0.000	0.000	0.000	0.000
270	A	270	GLN	0	-0.089	-0.045	24.614	-0.028	-0.028	0.000	0.000	0.000	0.000
271	A	271	PHE	0	-0.023	-0.026	18.725	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	272	ASN	0	0.047	0.018	23.859	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.044	0.003	26.816	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.078	-0.030	21.617	-0.021	-0.021	0.000	0.000	0.000	0.000
275	A	275	PRO	0	-0.015	-0.003	25.336	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.011	-0.007	24.309	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.046	-0.015	21.155	0.003	0.003	0.000	0.000	0.000	0.000
278	A	278	HIS	0	0.012	0.009	23.085	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.033	-0.034	22.462	0.012	0.012	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.059	0.012	23.290	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	281	PRO	0	0.090	0.016	24.102	0.022	0.022	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.926	-0.951	26.704	0.083	0.083	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.011	-0.014	28.380	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	284	PRO	0	-0.010	-0.001	25.810	0.004	0.004	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.001	0.007	28.111	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	286	SER	0	0.049	0.006	26.412	0.010	0.010	0.000	0.000	0.000	0.000
287	A	287	ASN	0	-0.022	-0.020	22.519	-0.019	-0.019	0.000	0.000	0.000	0.000
288	A	288	MET	0	-0.072	-0.016	20.752	0.023	0.023	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.001	0.004	20.894	-0.032	-0.032	0.000	0.000	0.000	0.000
290	A	290	HIS	0	-0.058	-0.025	19.495	0.022	0.022	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.018	-0.013	16.862	-0.034	-0.034	0.000	0.000	0.000	0.000
292	A	292	HIS	0	0.001	0.003	18.058	0.045	0.045	0.000	0.000	0.000	0.000
293	A	293	PHE	0	0.009	-0.013	16.065	-0.028	-0.028	0.000	0.000	0.000	0.000
294	A	294	ASP	-1	-0.870	-0.929	20.078	0.037	0.037	0.000	0.000	0.000	0.000
295	A	295	GLY	0	-0.043	-0.028	20.578	-0.032	-0.032	0.000	0.000	0.000	0.000
296	A	296	GLN	0	-0.018	-0.017	17.141	0.029	0.029	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.024	-0.019	11.994	-0.068	-0.068	0.000	0.000	0.000	0.000
298	A	298	ALA	0	-0.063	-0.040	13.363	-0.124	-0.124	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.867	-0.920	14.728	-0.225	-0.225	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.050	-0.023	14.843	-0.056	-0.056	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.024	-0.017	9.278	-0.086	-0.086	0.000	0.000	0.000	0.000
302	A	302	PRO	0	-0.028	-0.019	11.590	-0.124	-0.124	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.961	1.004	13.047	0.177	0.177	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.025	0.009	12.056	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.839	-0.918	9.044	-1.801	-1.801	0.000	0.000	0.000	0.000
306	A	306	GLN	0	0.006	0.020	10.815	0.020	0.020	0.000	0.000	0.000	0.000
307	A	307	VAL	0	-0.014	-0.007	14.061	0.021	0.021	0.000	0.000	0.000	0.000
308	A	308	GLN	0	0.006	-0.002	9.644	0.213	0.213	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.967	-0.990	9.827	-1.473	-1.473	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.888	-0.933	11.753	-0.417	-0.417	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.055	-0.036	15.470	0.065	0.065	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.041	0.035	12.782	0.034	0.034	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.015	0.007	13.834	0.091	0.091	0.000	0.000	0.000	0.000
314	A	314	GLY	0	-0.016	-0.027	12.343	-0.050	-0.050	0.000	0.000	0.000	0.000
315	A	315	PHE	0	0.020	-0.014	13.003	0.057	0.057	0.000	0.000	0.000	0.000
316	A	316	VAL	0	0.031	0.007	11.218	0.073	0.073	0.000	0.000	0.000	0.000
317	A	317	GLY	0	0.027	0.002	8.609	-0.083	-0.083	0.000	0.000	0.000	0.000
318	A	318	TYR	0	-0.067	-0.053	6.956	0.395	0.395	0.000	0.000	0.000	0.000
319	A	319	LEU	0	0.033	0.023	8.722	-0.078	-0.078	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.022	-0.010	11.159	0.084	0.084	0.000	0.000	0.000	0.000
321	A	321	ASP	-1	-0.790	-0.884	13.879	0.036	0.036	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.902	0.954	16.211	-0.272	-0.272	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.926	-0.963	19.861	0.082	0.082	0.000	0.000	0.000	0.000
324	A	324	GLY	0	0.040	0.023	22.271	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	325	TYR	0	-0.014	-0.005	20.556	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	326	CYS	0	-0.059	-0.014	15.245	0.014	0.014	0.000	0.000	0.000	0.000
327	A	327	SER	0	-0.003	-0.004	16.060	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	328	THR	0	-0.012	-0.025	12.246	0.083	0.083	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.785	-0.854	14.654	0.464	0.464	0.000	0.000	0.000	0.000
330	A	330	ILE	0	-0.051	-0.007	15.494	0.077	0.077	0.000	0.000	0.000	0.000
331	A	331	SER	0	0.022	-0.003	17.668	-0.032	-0.032	0.000	0.000	0.000	0.000
332	A	332	VAL	0	-0.024	-0.017	18.728	0.043	0.043	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.016	-0.003	20.362	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.766	-0.870	20.777	0.230	0.230	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.005	0.011	16.725	-0.029	-0.029	0.000	0.000	0.000	0.000
336	A	336	TYR	0	0.058	0.032	18.724	-0.049	-0.049	0.000	0.000	0.000	0.000
337	A	337	GLY	0	-0.058	-0.033	20.797	-0.038	-0.038	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.954	-0.966	19.457	0.192	0.192	0.000	0.000	0.000	0.000
339	A	339	LEU	0	-0.087	-0.026	17.751	-0.031	-0.031	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.819	-0.897	21.682	-0.025	-0.025	0.000	0.000	0.000	0.000
341	A	341	GLN	0	-0.034	-0.060	24.413	0.008	0.008	0.000	0.000	0.000	0.000
342	A	342	GLN	0	-0.001	0.001	26.147	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	343	THR	0	0.011	0.001	19.782	-0.025	-0.025	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.846	0.930	21.570	-0.086	-0.086	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.861	-0.921	23.131	-0.031	-0.031	0.000	0.000	0.000	0.000
346	A	346	ALA	0	-0.030	-0.023	22.529	-0.012	-0.012	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.037	0.014	19.587	-0.027	-0.027	0.000	0.000	0.000	0.000
348	A	348	PHE	0	0.052	0.019	20.317	-0.021	-0.021	0.000	0.000	0.000	0.000
349	A	349	ALA	0	-0.048	-0.024	22.577	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	350	ARG	1	0.816	0.912	18.796	0.336	0.336	0.000	0.000	0.000	0.000
351	A	351	LEU	0	0.021	0.005	17.405	-0.031	-0.031	0.000	0.000	0.000	0.000
352	A	352	ARG	1	0.961	0.968	20.162	0.056	0.056	0.000	0.000	0.000	0.000
353	A	353	GLN	0	-0.094	-0.045	22.723	-0.021	-0.021	0.000	0.000	0.000	0.000
354	A	354	ALA	0	-0.036	0.004	18.860	-0.015	-0.015	0.000	0.000	0.000	0.000
355	A	355	PHE	0	-0.014	0.001	17.146	-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)