FMO DATABASE

FMODB ID: N21RQ

Calculation Name: 4DZA-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: 4DZA

Chain ID: A

ChEMBL ID:

UniProt ID: M4GGR9

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	371
LigandCharge	LLP=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5835248.518394
FMO2-HF: Nuclear repulsion	5689608.067087
FMO2-HF: Total energy	-145640.451307
FMO2-MP2: Total energy	-146062.486351

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:37:PRO)

Summations of interaction energy for fragment #1(A:37:PRO)

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.
-1.318	0.394	-0.01	-0.717	-0.985	0.004

Interaction energy analysis for fragmet #1(A:37:PRO)

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	39	ILE	0	0.008	-0.004	3.861	-0.865	0.847	-0.010	-0.717	-0.985	0.004
4	A	40	VAL	0	-0.006	-0.001	5.803	0.493	0.493	0.000	0.000	0.000	0.000
5	A	41	ASN	0	-0.010	0.000	8.314	-0.051	-0.051	0.000	0.000	0.000	0.000
6	A	42	ASN	0	-0.037	-0.024	11.768	0.018	0.018	0.000	0.000	0.000	0.000
7	A	43	SER	0	-0.008	-0.002	14.819	0.066	0.066	0.000	0.000	0.000	0.000
8	A	44	TRP	0	-0.061	-0.038	14.700	-0.102	-0.102	0.000	0.000	0.000	0.000
9	A	45	ILE	0	0.018	0.007	16.824	0.058	0.058	0.000	0.000	0.000	0.000
10	A	46	GLU	-1	-0.808	-0.882	17.483	-0.179	-0.179	0.000	0.000	0.000	0.000
11	A	47	ILE	0	-0.004	-0.004	19.190	0.020	0.020	0.000	0.000	0.000	0.000
12	A	48	SER	0	-0.002	-0.030	20.637	0.012	0.012	0.000	0.000	0.000	0.000
13	A	49	ARG	1	0.858	0.891	21.314	0.026	0.026	0.000	0.000	0.000	0.000
14	A	50	SER	0	-0.044	-0.024	23.244	0.007	0.007	0.000	0.000	0.000	0.000
15	A	51	ALA	0	0.018	0.001	26.235	0.005	0.005	0.000	0.000	0.000	0.000
16	A	52	LEU	0	0.045	0.021	23.866	0.002	0.002	0.000	0.000	0.000	0.000
17	A	53	ASP	-1	-0.810	-0.871	26.960	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	54	PHE	0	-0.015	-0.021	28.762	0.005	0.005	0.000	0.000	0.000	0.000
19	A	55	ASN	0	0.006	-0.005	30.571	0.010	0.010	0.000	0.000	0.000	0.000
20	A	56	VAL	0	-0.017	0.000	29.664	0.001	0.001	0.000	0.000	0.000	0.000
21	A	57	LYS	1	0.834	0.880	30.410	0.015	0.015	0.000	0.000	0.000	0.000
22	A	58	LYS	1	0.867	0.953	34.698	0.034	0.034	0.000	0.000	0.000	0.000
23	A	59	VAL	0	0.018	0.010	36.023	0.002	0.002	0.000	0.000	0.000	0.000
24	A	60	GLN	0	-0.034	-0.034	34.418	0.003	0.003	0.000	0.000	0.000	0.000
25	A	61	SER	0	-0.055	-0.032	38.326	0.003	0.003	0.000	0.000	0.000	0.000
26	A	62	LEU	0	-0.071	-0.025	40.634	0.002	0.002	0.000	0.000	0.000	0.000
27	A	63	LEU	0	0.000	0.015	40.219	0.001	0.001	0.000	0.000	0.000	0.000
28	A	64	GLY	0	0.037	0.016	42.620	0.002	0.002	0.000	0.000	0.000	0.000
29	A	65	LYS	1	0.863	0.917	43.001	0.009	0.009	0.000	0.000	0.000	0.000
30	A	66	GLN	0	-0.010	0.002	45.759	0.001	0.001	0.000	0.000	0.000	0.000
31	A	67	SER	0	-0.011	0.007	44.810	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	68	SER	0	-0.003	-0.021	41.143	0.001	0.001	0.000	0.000	0.000	0.000
33	A	69	LEU	0	0.010	0.009	34.985	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	70	CYS	0	-0.066	-0.054	36.433	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	71	ALA	0	0.014	0.005	31.653	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	72	VAL	0	-0.008	-0.019	32.746	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	73	LEU	0	-0.028	-0.017	27.207	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	74	LLP	-2	-1.505	-1.617	28.279	-0.157	-0.157	0.000	0.000	0.000	0.000
39	A	75	GLY	0	0.023	0.013	28.866	0.000	0.000	0.000	0.000	0.000	0.000
40	A	76	ASP	-1	-0.766	-0.865	22.232	-0.270	-0.270	0.000	0.000	0.000	0.000
41	A	77	ALA	0	0.010	0.008	24.562	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	78	TYR	0	-0.015	-0.053	26.521	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	79	GLY	0	0.025	0.026	24.582	0.003	0.003	0.000	0.000	0.000	0.000
44	A	80	HIS	0	-0.018	-0.028	22.924	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	81	ASP	-1	-0.804	-0.900	17.849	-0.343	-0.343	0.000	0.000	0.000	0.000
46	A	82	LEU	0	-0.013	-0.018	21.248	0.026	0.026	0.000	0.000	0.000	0.000
47	A	83	SER	0	-0.013	-0.031	17.828	0.017	0.017	0.000	0.000	0.000	0.000
48	A	84	LEU	0	-0.055	-0.014	16.060	0.023	0.023	0.000	0.000	0.000	0.000
49	A	85	VAL	0	-0.016	-0.008	19.989	0.030	0.030	0.000	0.000	0.000	0.000
50	A	86	ALA	0	0.016	-0.002	23.639	0.021	0.021	0.000	0.000	0.000	0.000
51	A	87	PRO	0	0.018	0.007	20.442	0.019	0.019	0.000	0.000	0.000	0.000
52	A	88	ILE	0	0.041	0.030	22.262	0.019	0.019	0.000	0.000	0.000	0.000
53	A	89	MET	0	-0.023	0.001	25.362	0.016	0.016	0.000	0.000	0.000	0.000
54	A	90	ILE	0	-0.044	-0.022	25.254	0.010	0.010	0.000	0.000	0.000	0.000
55	A	91	GLU	-1	-0.844	-0.897	23.297	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	92	ASN	0	-0.087	-0.033	28.047	0.014	0.014	0.000	0.000	0.000	0.000
57	A	93	ASN	0	-0.017	0.002	31.104	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	94	VAL	0	0.065	0.039	31.712	0.002	0.002	0.000	0.000	0.000	0.000
59	A	95	LYS	1	0.854	0.914	33.076	0.022	0.022	0.000	0.000	0.000	0.000
60	A	96	CYS	0	-0.077	-0.011	35.076	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	97	ILE	0	0.058	0.043	29.118	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	98	GLY	0	0.028	0.015	33.221	0.002	0.002	0.000	0.000	0.000	0.000
63	A	99	VAL	0	-0.022	-0.004	28.736	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	100	THR	0	-0.054	-0.048	31.163	0.007	0.007	0.000	0.000	0.000	0.000
65	A	101	ASN	0	0.027	0.013	28.682	0.014	0.014	0.000	0.000	0.000	0.000
66	A	102	ASN	0	0.029	-0.010	30.021	0.002	0.002	0.000	0.000	0.000	0.000
67	A	103	GLN	0	0.010	0.014	23.000	0.009	0.009	0.000	0.000	0.000	0.000
68	A	104	GLU	-1	-0.700	-0.848	25.575	-0.150	-0.150	0.000	0.000	0.000	0.000
69	A	105	LEU	0	0.011	0.007	26.926	0.006	0.006	0.000	0.000	0.000	0.000
70	A	106	LYS	1	0.832	0.882	23.652	0.150	0.150	0.000	0.000	0.000	0.000
71	A	107	GLU	-1	-0.816	-0.889	20.367	-0.205	-0.205	0.000	0.000	0.000	0.000
72	A	108	VAL	0	0.023	0.000	23.980	0.009	0.009	0.000	0.000	0.000	0.000
73	A	109	ARG	1	0.728	0.851	26.373	0.077	0.077	0.000	0.000	0.000	0.000
74	A	110	ASP	-1	-0.836	-0.892	22.317	-0.122	-0.122	0.000	0.000	0.000	0.000
75	A	111	LEU	0	-0.039	-0.003	19.857	0.014	0.014	0.000	0.000	0.000	0.000
76	A	112	GLY	0	-0.028	-0.009	23.284	0.015	0.015	0.000	0.000	0.000	0.000
77	A	113	PHE	0	-0.007	0.000	26.324	0.012	0.012	0.000	0.000	0.000	0.000
78	A	114	LYS	1	0.889	0.930	28.330	0.039	0.039	0.000	0.000	0.000	0.000
79	A	115	GLY	0	-0.029	0.011	32.381	0.003	0.003	0.000	0.000	0.000	0.000
80	A	116	ARG	1	0.840	0.891	34.914	0.039	0.039	0.000	0.000	0.000	0.000
81	A	117	LEU	0	0.033	0.016	31.010	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	118	MET	0	-0.012	-0.001	34.772	0.003	0.003	0.000	0.000	0.000	0.000
83	A	119	ARG	1	0.775	0.859	33.903	0.090	0.090	0.000	0.000	0.000	0.000
84	A	120	VAL	0	-0.037	-0.022	35.164	0.005	0.005	0.000	0.000	0.000	0.000
85	A	121	ARG	1	0.809	0.869	33.367	0.111	0.111	0.000	0.000	0.000	0.000
86	A	122	ASN	0	-0.036	-0.021	39.018	0.001	0.001	0.000	0.000	0.000	0.000
87	A	123	ALA	0	0.029	0.005	37.639	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	124	THR	0	-0.003	-0.015	37.910	0.005	0.005	0.000	0.000	0.000	0.000
89	A	125	GLU	-1	-0.777	-0.893	39.800	-0.065	-0.065	0.000	0.000	0.000	0.000
90	A	126	GLN	0	-0.008	-0.009	36.964	0.004	0.004	0.000	0.000	0.000	0.000
91	A	127	GLU	-1	-0.791	-0.855	34.516	-0.110	-0.110	0.000	0.000	0.000	0.000
92	A	128	MET	0	-0.012	0.005	35.908	0.001	0.001	0.000	0.000	0.000	0.000
93	A	129	ALA	0	0.011	0.005	38.337	0.002	0.002	0.000	0.000	0.000	0.000
94	A	130	GLN	0	0.022	0.024	30.593	0.000	0.000	0.000	0.000	0.000	0.000
95	A	131	ALA	0	0.031	0.011	33.838	0.000	0.000	0.000	0.000	0.000	0.000
96	A	132	THR	0	0.016	0.002	34.907	0.002	0.002	0.000	0.000	0.000	0.000
97	A	133	ASN	0	-0.045	-0.016	32.159	0.010	0.010	0.000	0.000	0.000	0.000
98	A	134	TYR	0	-0.013	-0.008	29.286	0.000	0.000	0.000	0.000	0.000	0.000
99	A	135	ASN	0	-0.054	-0.015	32.785	0.002	0.002	0.000	0.000	0.000	0.000
100	A	136	VAL	0	0.010	0.008	33.840	0.001	0.001	0.000	0.000	0.000	0.000
101	A	137	GLU	-1	-0.815	-0.875	36.605	-0.045	-0.045	0.000	0.000	0.000	0.000
102	A	138	GLU	-1	-0.719	-0.847	37.755	-0.085	-0.085	0.000	0.000	0.000	0.000
103	A	139	LEU	0	-0.010	0.005	40.512	0.004	0.004	0.000	0.000	0.000	0.000
104	A	140	ILE	0	0.001	0.003	42.419	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	141	GLY	0	0.068	0.037	45.676	0.002	0.002	0.000	0.000	0.000	0.000
106	A	142	ASP	-1	-0.787	-0.909	48.299	-0.049	-0.049	0.000	0.000	0.000	0.000
107	A	143	LEU	0	-0.018	0.006	49.988	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	144	ASP	-1	-0.811	-0.884	51.114	-0.051	-0.051	0.000	0.000	0.000	0.000
109	A	145	MET	0	0.014	0.004	43.927	0.000	0.000	0.000	0.000	0.000	0.000
110	A	146	ALA	0	0.022	0.016	47.257	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	147	LYS	1	0.897	0.925	49.076	0.046	0.046	0.000	0.000	0.000	0.000
112	A	148	ARG	1	0.782	0.878	46.609	0.059	0.059	0.000	0.000	0.000	0.000
113	A	149	LEU	0	0.011	0.004	42.357	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	150	ASP	-1	-0.802	-0.889	45.813	-0.039	-0.039	0.000	0.000	0.000	0.000
115	A	151	ALA	0	0.016	0.009	48.524	0.001	0.001	0.000	0.000	0.000	0.000
116	A	152	ILE	0	-0.012	0.005	41.913	0.000	0.000	0.000	0.000	0.000	0.000
117	A	153	ALA	0	-0.005	-0.010	44.584	0.000	0.000	0.000	0.000	0.000	0.000
118	A	154	LYS	1	0.784	0.856	45.568	0.040	0.040	0.000	0.000	0.000	0.000
119	A	155	GLN	0	-0.030	-0.019	45.273	0.003	0.003	0.000	0.000	0.000	0.000
120	A	156	GLN	0	-0.071	-0.021	39.332	0.001	0.001	0.000	0.000	0.000	0.000
121	A	157	ASN	0	-0.042	-0.006	43.907	0.002	0.002	0.000	0.000	0.000	0.000
122	A	158	LYS	1	0.879	0.932	38.443	0.055	0.055	0.000	0.000	0.000	0.000
123	A	159	VAL	0	0.028	0.018	45.241	0.000	0.000	0.000	0.000	0.000	0.000
124	A	160	ILE	0	-0.018	-0.008	41.555	0.000	0.000	0.000	0.000	0.000	0.000
125	A	161	PRO	0	-0.021	-0.005	41.102	0.001	0.001	0.000	0.000	0.000	0.000
126	A	162	ILE	0	0.023	0.000	42.627	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	163	HIS	0	0.001	-0.011	41.075	0.005	0.005	0.000	0.000	0.000	0.000
128	A	164	LEU	0	0.004	-0.009	44.975	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	165	ALA	0	-0.003	-0.017	45.391	0.001	0.001	0.000	0.000	0.000	0.000
130	A	166	LEU	0	0.029	0.010	47.404	0.001	0.001	0.000	0.000	0.000	0.000
131	A	167	ASN	0	-0.069	-0.045	49.305	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	168	SER	0	0.035	0.005	51.299	0.000	0.000	0.000	0.000	0.000	0.000
133	A	169	GLY	0	-0.011	-0.008	49.730	0.001	0.001	0.000	0.000	0.000	0.000
134	A	170	GLY	0	0.042	0.029	50.799	0.000	0.000	0.000	0.000	0.000	0.000
135	A	171	MET	0	-0.047	-0.018	43.649	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	172	SER	0	-0.019	-0.011	48.086	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	173	ARG	1	0.940	0.983	39.535	0.077	0.077	0.000	0.000	0.000	0.000
138	A	174	ASN	0	0.002	-0.010	41.040	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	175	GLY	0	-0.031	-0.010	45.159	0.001	0.001	0.000	0.000	0.000	0.000
140	A	176	LEU	0	0.025	0.011	48.476	0.000	0.000	0.000	0.000	0.000	0.000
141	A	177	GLU	-1	-0.830	-0.919	51.875	-0.042	-0.042	0.000	0.000	0.000	0.000
142	A	178	VAL	0	-0.058	-0.040	54.726	0.001	0.001	0.000	0.000	0.000	0.000
143	A	179	ASP	-1	-0.873	-0.926	57.163	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	180	ASN	0	-0.017	-0.009	59.618	0.002	0.002	0.000	0.000	0.000	0.000
145	A	181	LYS	1	0.967	0.967	61.533	0.027	0.027	0.000	0.000	0.000	0.000
146	A	182	SER	0	0.025	0.017	62.519	0.000	0.000	0.000	0.000	0.000	0.000
147	A	183	GLY	0	0.060	0.039	58.388	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	184	LEU	0	-0.012	-0.022	57.746	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	185	GLU	-1	-0.796	-0.873	59.312	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	186	LYS	1	0.887	0.938	54.463	0.044	0.044	0.000	0.000	0.000	0.000
151	A	187	ALA	0	0.047	0.024	54.893	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	188	LYS	1	0.886	0.930	55.851	0.028	0.028	0.000	0.000	0.000	0.000
153	A	189	GLN	0	-0.054	-0.021	57.253	0.000	0.000	0.000	0.000	0.000	0.000
154	A	190	ILE	0	-0.026	-0.020	51.088	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	191	SER	0	-0.074	-0.047	53.310	0.000	0.000	0.000	0.000	0.000	0.000
156	A	192	GLN	0	-0.027	-0.013	55.105	0.001	0.001	0.000	0.000	0.000	0.000
157	A	193	LEU	0	-0.064	-0.009	51.391	0.000	0.000	0.000	0.000	0.000	0.000
158	A	194	ALA	0	0.012	0.003	52.592	0.000	0.000	0.000	0.000	0.000	0.000
159	A	195	ASN	0	-0.015	-0.004	48.471	0.002	0.002	0.000	0.000	0.000	0.000
160	A	196	LEU	0	-0.009	0.013	46.379	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	197	LYS	1	0.986	0.993	46.863	0.033	0.033	0.000	0.000	0.000	0.000
162	A	198	VAL	0	0.014	0.003	46.846	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	199	VAL	0	-0.021	-0.009	43.369	0.003	0.003	0.000	0.000	0.000	0.000
164	A	200	GLY	0	0.006	0.003	45.705	0.001	0.001	0.000	0.000	0.000	0.000
165	A	201	ILE	0	-0.009	0.010	46.733	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	202	MET	0	-0.037	0.015	42.694	0.001	0.001	0.000	0.000	0.000	0.000
167	A	203	SER	0	0.050	-0.005	47.054	0.000	0.000	0.000	0.000	0.000	0.000
168	A	204	HIS	0	0.030	-0.004	40.779	0.000	0.000	0.000	0.000	0.000	0.000
169	A	205	TYR	0	0.045	0.020	45.483	0.002	0.002	0.000	0.000	0.000	0.000
170	A	206	PRO	0	0.006	-0.008	45.326	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	207	GLU	-1	-0.821	-0.882	46.426	-0.050	-0.050	0.000	0.000	0.000	0.000
172	A	208	GLU	-1	-0.897	-0.955	41.617	-0.063	-0.063	0.000	0.000	0.000	0.000
173	A	209	ASP	-1	-0.795	-0.902	46.302	-0.039	-0.039	0.000	0.000	0.000	0.000
174	A	210	ALA	0	-0.012	-0.012	49.825	0.001	0.001	0.000	0.000	0.000	0.000
175	A	211	ASN	0	-0.046	-0.029	51.172	0.003	0.003	0.000	0.000	0.000	0.000
176	A	212	LYS	1	0.872	0.926	51.866	0.045	0.045	0.000	0.000	0.000	0.000
177	A	213	VAL	0	0.018	0.001	48.033	0.000	0.000	0.000	0.000	0.000	0.000
178	A	214	ARG	1	0.841	0.891	51.151	0.032	0.032	0.000	0.000	0.000	0.000
179	A	215	GLU	-1	-0.934	-0.959	54.218	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	216	ASP	-1	-0.820	-0.908	51.206	-0.043	-0.043	0.000	0.000	0.000	0.000
181	A	217	LEU	0	-0.056	-0.021	50.914	0.000	0.000	0.000	0.000	0.000	0.000
182	A	218	ALA	0	-0.067	-0.023	53.188	0.001	0.001	0.000	0.000	0.000	0.000
183	A	219	ARG	1	0.871	0.917	54.008	0.041	0.041	0.000	0.000	0.000	0.000
184	A	220	PHE	0	0.038	0.012	49.792	0.000	0.000	0.000	0.000	0.000	0.000
185	A	221	LYS	1	0.929	0.989	53.996	0.029	0.029	0.000	0.000	0.000	0.000
186	A	222	GLN	0	-0.013	0.001	55.658	0.000	0.000	0.000	0.000	0.000	0.000
187	A	223	GLN	0	0.045	0.029	55.410	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	224	SER	0	-0.025	-0.039	53.091	0.001	0.001	0.000	0.000	0.000	0.000
189	A	225	GLN	0	-0.035	-0.017	55.071	0.000	0.000	0.000	0.000	0.000	0.000
190	A	226	GLN	0	0.010	0.013	58.179	0.000	0.000	0.000	0.000	0.000	0.000
191	A	227	VAL	0	-0.011	-0.004	53.830	0.000	0.000	0.000	0.000	0.000	0.000
192	A	228	LEU	0	-0.010	-0.017	53.353	0.000	0.000	0.000	0.000	0.000	0.000
193	A	229	GLU	-1	-0.888	-0.937	56.862	-0.024	-0.024	0.000	0.000	0.000	0.000
194	A	230	VAL	0	-0.117	-0.065	58.758	0.001	0.001	0.000	0.000	0.000	0.000
195	A	231	MET	0	-0.082	-0.036	52.444	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	232	GLY	0	0.005	0.027	57.550	0.000	0.000	0.000	0.000	0.000	0.000
197	A	233	LEU	0	-0.055	-0.024	52.594	0.000	0.000	0.000	0.000	0.000	0.000
198	A	234	GLU	-1	-0.890	-0.949	55.425	-0.019	-0.019	0.000	0.000	0.000	0.000
199	A	235	ARG	1	0.851	0.872	51.051	0.027	0.027	0.000	0.000	0.000	0.000
200	A	236	ASN	0	-0.024	-0.029	52.714	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	237	ASN	0	-0.052	-0.003	50.718	0.001	0.001	0.000	0.000	0.000	0.000
202	A	238	VAL	0	-0.039	-0.008	49.045	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	239	THR	0	-0.021	0.008	43.985	0.000	0.000	0.000	0.000	0.000	0.000
204	A	240	LEU	0	0.002	-0.003	47.309	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	241	HIS	0	0.005	-0.007	42.465	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	242	MET	0	-0.037	-0.019	45.970	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	243	ALA	0	0.020	0.020	44.116	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	244	ASN	0	0.045	0.012	40.278	0.003	0.003	0.000	0.000	0.000	0.000
209	A	245	THR	0	-0.023	-0.056	37.540	0.005	0.005	0.000	0.000	0.000	0.000
210	A	246	PHE	0	0.016	0.031	39.927	0.004	0.004	0.000	0.000	0.000	0.000
211	A	247	ALA	0	0.021	0.009	42.902	0.004	0.004	0.000	0.000	0.000	0.000
212	A	248	THR	0	-0.037	-0.036	41.271	0.004	0.004	0.000	0.000	0.000	0.000
213	A	249	ILE	0	-0.058	-0.018	39.618	0.004	0.004	0.000	0.000	0.000	0.000
214	A	250	THR	0	-0.016	-0.006	44.056	0.003	0.003	0.000	0.000	0.000	0.000
215	A	251	VAL	0	-0.065	-0.035	47.367	0.002	0.002	0.000	0.000	0.000	0.000
216	A	252	PRO	0	0.063	0.038	48.355	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	253	GLU	-1	-0.841	-0.906	49.421	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	254	SER	0	-0.017	-0.038	47.753	0.001	0.001	0.000	0.000	0.000	0.000
219	A	255	TRP	0	-0.063	-0.034	45.665	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	256	LEU	0	-0.048	-0.008	46.382	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	257	ASP	-1	-0.735	-0.829	47.077	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	258	MET	0	-0.072	-0.008	40.899	0.000	0.000	0.000	0.000	0.000	0.000
223	A	259	VAL	0	0.004	0.027	39.871	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	260	ARG	1	0.755	0.836	38.478	0.057	0.057	0.000	0.000	0.000	0.000
225	A	261	VAL	0	0.035	0.010	35.744	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	262	GLY	0	0.047	0.010	33.311	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	263	GLY	0	0.028	0.014	32.814	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	264	ILE	0	0.007	0.005	33.607	0.000	0.000	0.000	0.000	0.000	0.000
229	A	265	PHE	0	-0.046	-0.029	29.950	0.006	0.006	0.000	0.000	0.000	0.000
230	A	266	TYR	0	0.006	0.002	27.070	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	267	GLY	0	0.003	-0.005	30.455	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	268	ASP	-1	-0.870	-0.905	32.594	-0.101	-0.101	0.000	0.000	0.000	0.000
233	A	269	THR	0	0.014	-0.016	34.639	0.003	0.003	0.000	0.000	0.000	0.000
234	A	270	ILE	0	0.056	0.043	38.380	0.002	0.002	0.000	0.000	0.000	0.000
235	A	271	ALA	0	-0.022	-0.011	41.514	0.003	0.003	0.000	0.000	0.000	0.000
236	A	272	SER	0	-0.029	-0.019	40.097	0.004	0.004	0.000	0.000	0.000	0.000
237	A	273	THR	0	0.061	0.031	38.522	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	274	ASP	-1	-0.919	-0.952	37.919	-0.031	-0.031	0.000	0.000	0.000	0.000
239	A	275	TYR	0	-0.044	-0.021	34.652	0.004	0.004	0.000	0.000	0.000	0.000
240	A	276	LYS	1	0.905	0.953	30.728	0.031	0.031	0.000	0.000	0.000	0.000
241	A	277	ARG	1	0.906	0.949	29.451	0.084	0.084	0.000	0.000	0.000	0.000
242	A	278	VAL	0	-0.005	0.001	24.548	0.005	0.005	0.000	0.000	0.000	0.000
243	A	279	MET	0	-0.012	0.012	23.501	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	280	THR	0	-0.046	-0.014	22.477	0.021	0.021	0.000	0.000	0.000	0.000
245	A	281	PHE	0	-0.057	-0.006	20.800	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	282	LYS	1	0.809	0.881	18.769	0.165	0.165	0.000	0.000	0.000	0.000
247	A	283	SER	0	0.019	-0.013	18.178	-0.032	-0.032	0.000	0.000	0.000	0.000
248	A	284	ASN	0	-0.032	-0.022	16.381	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	285	ILE	0	-0.055	-0.024	19.346	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	286	ALA	0	0.024	0.016	19.136	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	287	SER	0	-0.028	-0.015	20.099	0.015	0.015	0.000	0.000	0.000	0.000
252	A	288	ILE	0	0.015	0.012	23.344	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	289	ASN	0	-0.086	-0.036	26.017	0.007	0.007	0.000	0.000	0.000	0.000
254	A	290	TYR	0	0.039	0.016	29.519	0.003	0.003	0.000	0.000	0.000	0.000
255	A	291	TYR	0	-0.007	-0.009	30.180	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	292	PRO	0	0.026	0.030	35.731	0.002	0.002	0.000	0.000	0.000	0.000
257	A	293	LYS	1	0.968	0.967	39.594	0.042	0.042	0.000	0.000	0.000	0.000
258	A	294	GLY	0	-0.048	-0.020	42.014	0.001	0.001	0.000	0.000	0.000	0.000
259	A	295	ASN	0	0.022	0.018	36.036	0.001	0.001	0.000	0.000	0.000	0.000
260	A	296	THR	0	-0.047	-0.025	38.351	0.000	0.000	0.000	0.000	0.000	0.000
261	A	297	VAL	0	0.011	0.006	32.628	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	298	GLY	0	0.025	0.022	32.336	0.000	0.000	0.000	0.000	0.000	0.000
263	A	299	TYR	0	0.004	-0.021	29.576	0.004	0.004	0.000	0.000	0.000	0.000
264	A	300	ASP	-1	-0.855	-0.912	34.737	-0.103	-0.103	0.000	0.000	0.000	0.000
265	A	301	ARG	1	0.926	0.967	37.321	0.092	0.092	0.000	0.000	0.000	0.000
266	A	302	THR	0	0.000	-0.001	38.068	0.003	0.003	0.000	0.000	0.000	0.000
267	A	303	TYR	0	0.075	0.053	37.110	0.005	0.005	0.000	0.000	0.000	0.000
268	A	304	THR	0	0.010	0.005	38.687	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	305	LEU	0	-0.006	0.006	36.008	0.002	0.002	0.000	0.000	0.000	0.000
270	A	306	LYS	1	0.930	0.948	40.124	0.066	0.066	0.000	0.000	0.000	0.000
271	A	307	ARG	1	0.827	0.892	37.664	0.064	0.064	0.000	0.000	0.000	0.000
272	A	308	ASP	-1	-0.798	-0.891	39.416	-0.053	-0.053	0.000	0.000	0.000	0.000
273	A	309	SER	0	-0.071	-0.050	35.739	0.001	0.001	0.000	0.000	0.000	0.000
274	A	310	VAL	0	0.011	0.003	30.869	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	311	LEU	0	-0.026	-0.012	30.691	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	312	ALA	0	0.031	0.022	25.911	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	313	ASN	0	-0.025	-0.014	23.139	-0.017	-0.017	0.000	0.000	0.000	0.000
278	A	314	ILE	0	0.065	0.027	21.800	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	315	PRO	0	-0.028	0.003	17.610	0.011	0.011	0.000	0.000	0.000	0.000
280	A	316	VAL	0	0.064	0.037	19.357	-0.035	-0.035	0.000	0.000	0.000	0.000
281	A	317	GLY	0	-0.035	-0.036	21.915	0.029	0.029	0.000	0.000	0.000	0.000
282	A	318	TYR	0	-0.070	-0.044	24.599	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	319	ALA	0	-0.037	-0.009	22.300	0.008	0.008	0.000	0.000	0.000	0.000
284	A	320	ASP	-1	-0.746	-0.846	19.538	-0.381	-0.381	0.000	0.000	0.000	0.000
285	A	321	GLY	0	0.037	0.004	22.394	0.012	0.012	0.000	0.000	0.000	0.000
286	A	322	TYR	0	0.029	0.019	25.345	0.025	0.025	0.000	0.000	0.000	0.000
287	A	323	ARG	1	0.853	0.898	27.079	0.151	0.151	0.000	0.000	0.000	0.000
288	A	324	ARG	1	0.869	0.923	30.080	0.154	0.154	0.000	0.000	0.000	0.000
289	A	325	VAL	0	0.018	0.043	32.825	0.006	0.006	0.000	0.000	0.000	0.000
290	A	326	PHE	0	0.067	0.032	29.898	0.006	0.006	0.000	0.000	0.000	0.000
291	A	327	SER	0	-0.070	-0.058	33.174	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	328	ASN	0	-0.074	-0.030	34.435	0.005	0.005	0.000	0.000	0.000	0.000
293	A	329	ALA	0	0.019	0.020	35.182	0.007	0.007	0.000	0.000	0.000	0.000
294	A	330	GLY	0	0.027	0.023	32.369	0.003	0.003	0.000	0.000	0.000	0.000
295	A	331	HIS	0	-0.042	-0.026	32.377	0.010	0.010	0.000	0.000	0.000	0.000
296	A	332	ALA	0	0.012	0.011	27.184	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	333	LEU	0	-0.053	-0.019	27.445	0.013	0.013	0.000	0.000	0.000	0.000
298	A	334	ILE	0	0.048	0.005	25.955	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	335	ALA	0	0.006	0.005	26.759	0.008	0.008	0.000	0.000	0.000	0.000
300	A	336	GLY	0	-0.013	0.002	28.292	0.008	0.008	0.000	0.000	0.000	0.000
301	A	337	GLN	0	-0.042	-0.011	30.092	0.002	0.002	0.000	0.000	0.000	0.000
302	A	338	ARG	1	0.809	0.878	31.107	0.070	0.070	0.000	0.000	0.000	0.000
303	A	339	VAL	0	-0.020	-0.006	30.154	0.006	0.006	0.000	0.000	0.000	0.000
304	A	340	PRO	0	-0.014	0.005	32.268	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	341	VAL	0	0.036	0.003	29.804	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	342	LEU	0	-0.078	-0.031	32.078	0.009	0.009	0.000	0.000	0.000	0.000
307	A	343	GLY	0	-0.018	-0.023	32.726	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	344	LYS	1	0.826	0.886	33.572	0.104	0.104	0.000	0.000	0.000	0.000
309	A	345	THR	0	0.053	0.040	28.500	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	346	SER	0	-0.014	-0.001	26.672	0.010	0.010	0.000	0.000	0.000	0.000
311	A	347	MET	0	-0.002	-0.009	23.933	-0.008	-0.008	0.000	0.000	0.000	0.000
312	A	348	ASN	0	0.041	0.010	20.634	-0.021	-0.021	0.000	0.000	0.000	0.000
313	A	349	THR	0	-0.030	0.004	21.515	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	350	VAL	0	0.024	0.020	24.023	0.016	0.016	0.000	0.000	0.000	0.000
315	A	351	ILE	0	-0.012	-0.001	26.032	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	352	VAL	0	0.048	0.021	27.613	0.004	0.004	0.000	0.000	0.000	0.000
317	A	353	ASP	-1	-0.811	-0.862	30.182	-0.070	-0.070	0.000	0.000	0.000	0.000
318	A	354	ILE	0	0.046	0.006	28.239	0.002	0.002	0.000	0.000	0.000	0.000
319	A	355	THR	0	-0.040	-0.045	32.156	0.006	0.006	0.000	0.000	0.000	0.000
320	A	356	SER	0	-0.055	-0.021	35.331	0.004	0.004	0.000	0.000	0.000	0.000
321	A	357	LEU	0	-0.017	0.011	30.446	0.004	0.004	0.000	0.000	0.000	0.000
322	A	358	ASN	0	-0.015	-0.027	32.771	0.005	0.005	0.000	0.000	0.000	0.000
323	A	359	ASN	0	-0.039	-0.030	30.021	0.003	0.003	0.000	0.000	0.000	0.000
324	A	360	ILE	0	0.015	0.029	26.345	0.003	0.003	0.000	0.000	0.000	0.000
325	A	361	LYS	1	0.883	0.937	23.172	0.034	0.034	0.000	0.000	0.000	0.000
326	A	362	PRO	0	0.028	0.001	20.759	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	363	GLY	0	-0.001	0.004	18.206	0.014	0.014	0.000	0.000	0.000	0.000
328	A	364	ASP	-1	-0.814	-0.896	18.742	-0.067	-0.067	0.000	0.000	0.000	0.000
329	A	365	GLU	-1	-0.857	-0.933	18.898	-0.145	-0.145	0.000	0.000	0.000	0.000
330	A	366	VAL	0	-0.044	-0.014	20.983	0.019	0.019	0.000	0.000	0.000	0.000
331	A	367	VAL	0	-0.015	-0.003	22.186	-0.020	-0.020	0.000	0.000	0.000	0.000
332	A	368	PHE	0	0.004	-0.006	22.658	0.013	0.013	0.000	0.000	0.000	0.000
333	A	369	PHE	0	0.016	0.000	25.581	0.006	0.006	0.000	0.000	0.000	0.000
334	A	370	GLY	0	0.093	0.058	25.754	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	371	LYS	1	0.829	0.891	27.149	0.065	0.065	0.000	0.000	0.000	0.000
336	A	372	GLN	0	0.063	0.021	23.835	0.001	0.001	0.000	0.000	0.000	0.000
337	A	373	GLY	0	-0.008	0.002	27.602	0.003	0.003	0.000	0.000	0.000	0.000
338	A	374	ASN	0	-0.034	-0.031	29.938	0.002	0.002	0.000	0.000	0.000	0.000
339	A	375	SER	0	-0.020	-0.009	31.429	0.001	0.001	0.000	0.000	0.000	0.000
340	A	376	GLU	-1	-0.837	-0.930	31.000	-0.067	-0.067	0.000	0.000	0.000	0.000
341	A	377	ILE	0	-0.065	-0.004	29.694	0.002	0.002	0.000	0.000	0.000	0.000
342	A	378	THR	0	-0.014	-0.033	31.237	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	379	ALA	0	0.023	0.002	33.184	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	380	GLU	-1	-0.795	-0.891	34.005	-0.077	-0.077	0.000	0.000	0.000	0.000
345	A	381	GLU	-1	-0.729	-0.819	34.455	-0.088	-0.088	0.000	0.000	0.000	0.000
346	A	382	ILE	0	-0.045	-0.021	30.783	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	383	GLU	-1	-0.845	-0.897	34.278	-0.091	-0.091	0.000	0.000	0.000	0.000
348	A	384	ASP	-1	-0.924	-0.954	37.089	-0.073	-0.073	0.000	0.000	0.000	0.000
349	A	385	ILE	0	-0.121	-0.059	34.950	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	386	SER	0	-0.095	-0.085	34.272	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	387	GLY	0	-0.007	-0.001	36.217	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	388	ALA	0	-0.046	-0.018	36.432	0.003	0.003	0.000	0.000	0.000	0.000
353	A	389	LEU	0	0.016	0.018	35.772	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	390	PHE	0	0.017	-0.017	29.001	-0.010	-0.010	0.000	0.000	0.000	0.000
355	A	391	THR	0	-0.016	-0.027	31.747	-0.009	-0.009	0.000	0.000	0.000	0.000
356	A	392	GLU	-1	-0.854	-0.903	30.918	-0.142	-0.142	0.000	0.000	0.000	0.000
357	A	393	MET	0	0.005	0.006	29.027	-0.017	-0.017	0.000	0.000	0.000	0.000
358	A	394	SER	0	0.028	0.004	27.274	-0.013	-0.013	0.000	0.000	0.000	0.000
359	A	395	ILE	0	-0.029	-0.006	25.909	-0.020	-0.020	0.000	0.000	0.000	0.000
360	A	396	LEU	0	-0.043	-0.031	25.694	-0.022	-0.022	0.000	0.000	0.000	0.000
361	A	397	TRP	0	-0.009	-0.003	23.961	-0.015	-0.015	0.000	0.000	0.000	0.000
362	A	398	GLY	0	0.005	0.006	21.831	-0.029	-0.029	0.000	0.000	0.000	0.000
363	A	399	ALA	0	-0.044	-0.028	20.856	-0.030	-0.030	0.000	0.000	0.000	0.000
364	A	400	THR	0	-0.103	-0.058	20.756	-0.023	-0.023	0.000	0.000	0.000	0.000
365	A	401	ASN	0	-0.001	0.001	17.894	-0.033	-0.033	0.000	0.000	0.000	0.000
366	A	402	GLN	0	0.022	0.018	12.281	-0.049	-0.049	0.000	0.000	0.000	0.000
367	A	403	ARG	1	0.757	0.873	15.680	0.374	0.374	0.000	0.000	0.000	0.000
368	A	404	VAL	0	-0.024	-0.017	13.091	-0.066	-0.066	0.000	0.000	0.000	0.000
369	A	405	LEU	0	0.010	0.015	15.447	0.042	0.042	0.000	0.000	0.000	0.000
370	A	406	VAL	0	0.015	0.005	16.307	0.014	0.014	0.000	0.000	0.000	0.000
371	A	407	ASP	-1	-0.874	-0.908	18.682	-0.037	-0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:PRO)