FMO DATABASE

FMODB ID: 8N21Y

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	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	371
LigandCharge	LLP=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5829676.196999
FMO2-HF: Nuclear repulsion	5684038.007596
FMO2-HF: Total energy	-145638.189403
FMO2-MP2: Total energy	-146060.421399

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.
-1.763	0.16	-0.011	-0.842	-1.071	0.005

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 : 0.022 / 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	-0.001	-0.009	3.861	-1.152	0.771	-0.011	-0.842	-1.071	0.005
4	A	40	VAL	0	-0.006	0.001	5.755	0.461	0.461	0.000	0.000	0.000	0.000
5	A	41	ASN	0	0.001	0.008	8.251	-0.077	-0.077	0.000	0.000	0.000	0.000
6	A	42	ASN	0	-0.040	-0.024	11.709	0.023	0.023	0.000	0.000	0.000	0.000
7	A	43	SER	0	-0.016	-0.007	14.758	0.065	0.065	0.000	0.000	0.000	0.000
8	A	44	TRP	0	-0.049	-0.019	14.689	-0.099	-0.099	0.000	0.000	0.000	0.000
9	A	45	ILE	0	0.018	0.008	16.839	0.059	0.059	0.000	0.000	0.000	0.000
10	A	46	GLU	-1	-0.848	-0.917	17.548	-0.185	-0.185	0.000	0.000	0.000	0.000
11	A	47	ILE	0	0.001	-0.001	19.243	0.022	0.022	0.000	0.000	0.000	0.000
12	A	48	SER	0	-0.001	-0.024	20.596	0.009	0.009	0.000	0.000	0.000	0.000
13	A	49	ARG	1	0.963	0.986	21.493	0.044	0.044	0.000	0.000	0.000	0.000
14	A	50	SER	0	-0.052	-0.027	23.174	0.007	0.007	0.000	0.000	0.000	0.000
15	A	51	ALA	0	0.019	0.003	26.236	0.006	0.006	0.000	0.000	0.000	0.000
16	A	52	LEU	0	0.044	0.018	23.854	0.003	0.003	0.000	0.000	0.000	0.000
17	A	53	ASP	-1	-0.867	-0.927	26.986	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	54	PHE	0	-0.036	-0.032	28.693	0.006	0.006	0.000	0.000	0.000	0.000
19	A	55	ASN	0	0.010	-0.007	30.672	0.011	0.011	0.000	0.000	0.000	0.000
20	A	56	VAL	0	-0.011	0.003	29.606	0.002	0.002	0.000	0.000	0.000	0.000
21	A	57	LYS	1	0.848	0.908	30.567	0.027	0.027	0.000	0.000	0.000	0.000
22	A	58	LYS	1	0.933	0.991	34.631	0.040	0.040	0.000	0.000	0.000	0.000
23	A	59	VAL	0	0.008	0.008	35.649	0.003	0.003	0.000	0.000	0.000	0.000
24	A	60	GLN	0	-0.041	-0.042	34.131	0.004	0.004	0.000	0.000	0.000	0.000
25	A	61	SER	0	-0.096	-0.047	38.276	0.003	0.003	0.000	0.000	0.000	0.000
26	A	62	LEU	0	-0.017	-0.001	40.569	0.002	0.002	0.000	0.000	0.000	0.000
27	A	63	LEU	0	-0.011	0.007	40.195	0.001	0.001	0.000	0.000	0.000	0.000
28	A	64	GLY	0	0.037	0.016	42.569	0.002	0.002	0.000	0.000	0.000	0.000
29	A	65	LYS	1	0.864	0.917	43.159	0.015	0.015	0.000	0.000	0.000	0.000
30	A	66	GLN	0	-0.018	0.000	45.709	0.000	0.000	0.000	0.000	0.000	0.000
31	A	67	SER	0	-0.006	0.015	44.664	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	68	SER	0	-0.010	-0.028	41.150	0.000	0.000	0.000	0.000	0.000	0.000
33	A	69	LEU	0	0.020	0.016	35.088	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	70	CYS	0	-0.055	-0.033	36.427	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	71	ALA	0	-0.004	0.000	31.630	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	72	VAL	0	-0.007	-0.022	32.771	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	73	LEU	0	-0.019	-0.006	27.073	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	74	LLP	-2	-1.532	-1.690	28.337	-0.165	-0.165	0.000	0.000	0.000	0.000
39	A	75	GLY	0	0.019	0.012	28.953	0.000	0.000	0.000	0.000	0.000	0.000
40	A	76	ASP	-1	-0.750	-0.869	22.085	-0.274	-0.274	0.000	0.000	0.000	0.000
41	A	77	ALA	0	-0.019	0.000	24.624	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	78	TYR	0	-0.011	-0.064	26.562	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	79	GLY	0	0.025	0.022	24.657	0.003	0.003	0.000	0.000	0.000	0.000
44	A	80	HIS	0	-0.021	-0.017	22.961	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	81	ASP	-1	-0.833	-0.922	17.588	-0.349	-0.349	0.000	0.000	0.000	0.000
46	A	82	LEU	0	-0.020	-0.022	21.297	0.025	0.025	0.000	0.000	0.000	0.000
47	A	83	SER	0	-0.006	-0.006	17.685	0.016	0.016	0.000	0.000	0.000	0.000
48	A	84	LEU	0	-0.059	-0.019	16.005	0.019	0.019	0.000	0.000	0.000	0.000
49	A	85	VAL	0	-0.030	-0.013	19.987	0.030	0.030	0.000	0.000	0.000	0.000
50	A	86	ALA	0	0.019	-0.002	23.649	0.020	0.020	0.000	0.000	0.000	0.000
51	A	87	PRO	0	0.011	0.007	20.415	0.020	0.020	0.000	0.000	0.000	0.000
52	A	88	ILE	0	0.054	0.031	22.298	0.019	0.019	0.000	0.000	0.000	0.000
53	A	89	MET	0	-0.034	-0.001	25.316	0.017	0.017	0.000	0.000	0.000	0.000
54	A	90	ILE	0	-0.043	-0.024	25.337	0.010	0.010	0.000	0.000	0.000	0.000
55	A	91	GLU	-1	-0.906	-0.954	23.133	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	92	ASN	0	-0.073	-0.023	27.981	0.016	0.016	0.000	0.000	0.000	0.000
57	A	93	ASN	0	-0.029	-0.001	31.062	0.002	0.002	0.000	0.000	0.000	0.000
58	A	94	VAL	0	0.054	0.034	31.655	0.002	0.002	0.000	0.000	0.000	0.000
59	A	95	LYS	1	0.873	0.920	33.054	0.037	0.037	0.000	0.000	0.000	0.000
60	A	96	CYS	0	-0.079	-0.043	35.088	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	97	ILE	0	0.071	0.056	29.060	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	98	GLY	0	0.020	0.012	33.245	0.002	0.002	0.000	0.000	0.000	0.000
63	A	99	VAL	0	-0.013	0.001	28.844	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	100	THR	0	-0.043	-0.034	31.240	0.007	0.007	0.000	0.000	0.000	0.000
65	A	101	ASN	0	0.043	0.028	28.310	0.014	0.014	0.000	0.000	0.000	0.000
66	A	102	ASN	0	0.034	-0.010	30.071	0.002	0.002	0.000	0.000	0.000	0.000
67	A	103	GLN	0	0.001	0.009	23.135	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	104	GLU	-1	-0.723	-0.877	25.626	-0.160	-0.160	0.000	0.000	0.000	0.000
69	A	105	LEU	0	0.001	0.005	27.015	0.005	0.005	0.000	0.000	0.000	0.000
70	A	106	LYS	1	0.833	0.899	23.486	0.167	0.167	0.000	0.000	0.000	0.000
71	A	107	GLU	-1	-0.834	-0.918	20.418	-0.216	-0.216	0.000	0.000	0.000	0.000
72	A	108	VAL	0	0.018	0.001	24.027	0.007	0.007	0.000	0.000	0.000	0.000
73	A	109	ARG	1	0.721	0.848	26.416	0.086	0.086	0.000	0.000	0.000	0.000
74	A	110	ASP	-1	-0.830	-0.906	22.390	-0.132	-0.132	0.000	0.000	0.000	0.000
75	A	111	LEU	0	-0.045	-0.008	19.896	0.011	0.011	0.000	0.000	0.000	0.000
76	A	112	GLY	0	-0.010	0.004	23.297	0.014	0.014	0.000	0.000	0.000	0.000
77	A	113	PHE	0	-0.014	-0.002	26.321	0.012	0.012	0.000	0.000	0.000	0.000
78	A	114	LYS	1	0.898	0.936	28.928	0.052	0.052	0.000	0.000	0.000	0.000
79	A	115	GLY	0	-0.065	-0.009	32.382	0.004	0.004	0.000	0.000	0.000	0.000
80	A	116	ARG	1	0.860	0.920	34.917	0.045	0.045	0.000	0.000	0.000	0.000
81	A	117	LEU	0	0.036	0.015	31.099	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	118	MET	0	-0.011	0.005	34.813	0.003	0.003	0.000	0.000	0.000	0.000
83	A	119	ARG	1	0.756	0.862	33.649	0.094	0.094	0.000	0.000	0.000	0.000
84	A	120	VAL	0	-0.036	-0.020	35.256	0.005	0.005	0.000	0.000	0.000	0.000
85	A	121	ARG	1	0.777	0.848	33.332	0.113	0.113	0.000	0.000	0.000	0.000
86	A	122	ASN	0	-0.026	-0.007	39.113	0.001	0.001	0.000	0.000	0.000	0.000
87	A	123	ALA	0	0.045	0.006	37.353	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	124	THR	0	0.006	0.012	37.459	0.005	0.005	0.000	0.000	0.000	0.000
89	A	125	GLU	-1	-0.788	-0.915	39.519	-0.068	-0.068	0.000	0.000	0.000	0.000
90	A	126	GLN	0	-0.010	-0.008	36.504	0.004	0.004	0.000	0.000	0.000	0.000
91	A	127	GLU	-1	-0.805	-0.875	34.148	-0.115	-0.115	0.000	0.000	0.000	0.000
92	A	128	MET	0	0.000	0.012	35.677	0.000	0.000	0.000	0.000	0.000	0.000
93	A	129	ALA	0	-0.002	-0.001	38.172	0.002	0.002	0.000	0.000	0.000	0.000
94	A	130	GLN	0	0.017	0.028	30.542	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	131	ALA	0	0.004	0.003	33.741	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	132	THR	0	-0.015	-0.035	34.808	0.001	0.001	0.000	0.000	0.000	0.000
97	A	133	ASN	0	-0.031	-0.010	31.682	0.009	0.009	0.000	0.000	0.000	0.000
98	A	134	TYR	0	0.000	0.000	29.131	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	135	ASN	0	-0.072	-0.023	32.856	0.002	0.002	0.000	0.000	0.000	0.000
100	A	136	VAL	0	0.009	0.006	34.048	0.001	0.001	0.000	0.000	0.000	0.000
101	A	137	GLU	-1	-0.839	-0.899	36.672	-0.050	-0.050	0.000	0.000	0.000	0.000
102	A	138	GLU	-1	-0.722	-0.862	37.913	-0.088	-0.088	0.000	0.000	0.000	0.000
103	A	139	LEU	0	-0.018	0.001	40.593	0.004	0.004	0.000	0.000	0.000	0.000
104	A	140	ILE	0	0.015	0.003	42.502	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	141	GLY	0	0.054	0.027	45.769	0.002	0.002	0.000	0.000	0.000	0.000
106	A	142	ASP	-1	-0.843	-0.933	48.395	-0.053	-0.053	0.000	0.000	0.000	0.000
107	A	143	LEU	0	-0.007	0.000	49.945	0.000	0.000	0.000	0.000	0.000	0.000
108	A	144	ASP	-1	-0.869	-0.910	50.405	-0.053	-0.053	0.000	0.000	0.000	0.000
109	A	145	MET	0	0.024	0.004	43.888	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	146	ALA	0	0.007	0.007	47.113	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	147	LYS	1	0.955	0.961	48.978	0.045	0.045	0.000	0.000	0.000	0.000
112	A	148	ARG	1	0.832	0.908	46.436	0.060	0.060	0.000	0.000	0.000	0.000
113	A	149	LEU	0	0.001	0.008	42.321	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	150	ASP	-1	-0.771	-0.880	45.650	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	151	ALA	0	0.011	0.009	48.152	0.001	0.001	0.000	0.000	0.000	0.000
116	A	152	ILE	0	-0.004	0.013	41.607	0.000	0.000	0.000	0.000	0.000	0.000
117	A	153	ALA	0	0.001	-0.012	44.440	0.000	0.000	0.000	0.000	0.000	0.000
118	A	154	LYS	1	0.786	0.867	45.421	0.042	0.042	0.000	0.000	0.000	0.000
119	A	155	GLN	0	-0.038	-0.021	45.054	0.003	0.003	0.000	0.000	0.000	0.000
120	A	156	GLN	0	-0.060	-0.003	39.141	0.001	0.001	0.000	0.000	0.000	0.000
121	A	157	ASN	0	-0.054	-0.017	43.719	0.002	0.002	0.000	0.000	0.000	0.000
122	A	158	LYS	1	0.930	0.968	39.354	0.055	0.055	0.000	0.000	0.000	0.000
123	A	159	VAL	0	0.024	0.014	45.228	0.000	0.000	0.000	0.000	0.000	0.000
124	A	160	ILE	0	-0.020	-0.007	41.660	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	161	PRO	0	-0.021	0.000	41.148	0.002	0.002	0.000	0.000	0.000	0.000
126	A	162	ILE	0	0.029	-0.002	42.697	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	163	HIS	0	0.005	-0.012	41.268	0.005	0.005	0.000	0.000	0.000	0.000
128	A	164	LEU	0	0.003	-0.010	45.038	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	165	ALA	0	-0.002	-0.016	45.479	0.001	0.001	0.000	0.000	0.000	0.000
130	A	166	LEU	0	0.019	0.003	47.480	0.001	0.001	0.000	0.000	0.000	0.000
131	A	167	ASN	0	-0.054	-0.032	49.379	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	168	SER	0	0.024	0.004	51.379	0.000	0.000	0.000	0.000	0.000	0.000
133	A	169	GLY	0	0.009	-0.004	49.793	0.001	0.001	0.000	0.000	0.000	0.000
134	A	170	GLY	0	0.037	0.029	50.863	0.000	0.000	0.000	0.000	0.000	0.000
135	A	171	MET	0	-0.044	-0.019	43.439	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	172	SER	0	-0.017	-0.010	48.184	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	173	ARG	1	0.936	0.986	40.099	0.078	0.078	0.000	0.000	0.000	0.000
138	A	174	ASN	0	0.018	-0.001	41.357	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	175	GLY	0	-0.025	-0.007	45.258	0.001	0.001	0.000	0.000	0.000	0.000
140	A	176	LEU	0	0.024	0.010	48.566	0.000	0.000	0.000	0.000	0.000	0.000
141	A	177	GLU	-1	-0.856	-0.925	51.968	-0.044	-0.044	0.000	0.000	0.000	0.000
142	A	178	VAL	0	-0.063	-0.046	54.831	0.001	0.001	0.000	0.000	0.000	0.000
143	A	179	ASP	-1	-0.909	-0.950	57.245	-0.036	-0.036	0.000	0.000	0.000	0.000
144	A	180	ASN	0	0.028	0.023	59.698	0.001	0.001	0.000	0.000	0.000	0.000
145	A	181	LYS	1	0.945	0.956	61.616	0.029	0.029	0.000	0.000	0.000	0.000
146	A	182	SER	0	0.020	0.010	62.615	0.000	0.000	0.000	0.000	0.000	0.000
147	A	183	GLY	0	0.082	0.046	58.483	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	184	LEU	0	0.003	-0.018	57.835	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	185	GLU	-1	-0.917	-0.959	59.393	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	186	LYS	1	0.923	0.960	55.864	0.042	0.042	0.000	0.000	0.000	0.000
151	A	187	ALA	0	0.068	0.035	54.973	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	188	LYS	1	0.988	1.000	55.931	0.029	0.029	0.000	0.000	0.000	0.000
153	A	189	GLN	0	-0.039	-0.014	57.303	0.000	0.000	0.000	0.000	0.000	0.000
154	A	190	ILE	0	-0.017	-0.010	51.128	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	191	SER	0	-0.075	-0.045	53.393	0.000	0.000	0.000	0.000	0.000	0.000
156	A	192	GLN	0	-0.026	-0.011	55.180	0.001	0.001	0.000	0.000	0.000	0.000
157	A	193	LEU	0	-0.069	-0.011	51.362	0.001	0.001	0.000	0.000	0.000	0.000
158	A	194	ALA	0	0.001	-0.001	52.672	0.000	0.000	0.000	0.000	0.000	0.000
159	A	195	ASN	0	-0.029	-0.024	48.447	0.002	0.002	0.000	0.000	0.000	0.000
160	A	196	LEU	0	-0.004	0.019	46.473	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	197	LYS	1	0.986	0.990	46.759	0.038	0.038	0.000	0.000	0.000	0.000
162	A	198	VAL	0	0.012	0.004	46.905	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	199	VAL	0	-0.023	-0.008	43.309	0.003	0.003	0.000	0.000	0.000	0.000
164	A	200	GLY	0	-0.001	-0.003	45.744	0.001	0.001	0.000	0.000	0.000	0.000
165	A	201	ILE	0	-0.002	0.013	46.777	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	202	MET	0	-0.035	0.010	42.665	0.001	0.001	0.000	0.000	0.000	0.000
167	A	203	SER	0	0.051	0.008	47.069	0.001	0.001	0.000	0.000	0.000	0.000
168	A	204	HIS	0	0.031	-0.005	40.845	0.000	0.000	0.000	0.000	0.000	0.000
169	A	205	TYR	0	0.054	0.006	45.539	0.002	0.002	0.000	0.000	0.000	0.000
170	A	206	PRO	0	-0.035	-0.025	45.385	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	207	GLU	-1	-0.819	-0.893	46.493	-0.051	-0.051	0.000	0.000	0.000	0.000
172	A	208	GLU	-1	-0.949	-0.973	41.486	-0.067	-0.067	0.000	0.000	0.000	0.000
173	A	209	ASP	-1	-0.804	-0.895	46.341	-0.042	-0.042	0.000	0.000	0.000	0.000
174	A	210	ALA	0	-0.013	-0.018	49.857	0.001	0.001	0.000	0.000	0.000	0.000
175	A	211	ASN	0	-0.039	-0.031	51.191	0.002	0.002	0.000	0.000	0.000	0.000
176	A	212	LYS	1	0.898	0.956	51.989	0.046	0.046	0.000	0.000	0.000	0.000
177	A	213	VAL	0	0.024	0.011	48.134	0.000	0.000	0.000	0.000	0.000	0.000
178	A	214	ARG	1	0.897	0.942	51.184	0.034	0.034	0.000	0.000	0.000	0.000
179	A	215	GLU	-1	-0.924	-0.960	54.243	-0.036	-0.036	0.000	0.000	0.000	0.000
180	A	216	ASP	-1	-0.855	-0.927	51.505	-0.045	-0.045	0.000	0.000	0.000	0.000
181	A	217	LEU	0	-0.029	-0.006	51.024	0.000	0.000	0.000	0.000	0.000	0.000
182	A	218	ALA	0	-0.058	-0.026	53.221	0.001	0.001	0.000	0.000	0.000	0.000
183	A	219	ARG	1	0.885	0.936	54.553	0.042	0.042	0.000	0.000	0.000	0.000
184	A	220	PHE	0	0.027	0.007	49.745	0.000	0.000	0.000	0.000	0.000	0.000
185	A	221	LYS	1	0.924	0.974	54.021	0.031	0.031	0.000	0.000	0.000	0.000
186	A	222	GLN	0	-0.009	-0.001	55.692	0.000	0.000	0.000	0.000	0.000	0.000
187	A	223	GLN	0	0.063	0.030	55.668	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	224	SER	0	-0.032	-0.030	53.239	0.001	0.001	0.000	0.000	0.000	0.000
189	A	225	GLN	0	-0.008	0.005	55.119	0.000	0.000	0.000	0.000	0.000	0.000
190	A	226	GLN	0	0.008	0.008	58.220	0.000	0.000	0.000	0.000	0.000	0.000
191	A	227	VAL	0	-0.024	-0.006	53.832	0.000	0.000	0.000	0.000	0.000	0.000
192	A	228	LEU	0	0.001	-0.012	53.371	0.000	0.000	0.000	0.000	0.000	0.000
193	A	229	GLU	-1	-0.893	-0.951	56.909	-0.025	-0.025	0.000	0.000	0.000	0.000
194	A	230	VAL	0	-0.137	-0.071	58.774	0.001	0.001	0.000	0.000	0.000	0.000
195	A	231	MET	0	-0.088	-0.044	52.582	0.000	0.000	0.000	0.000	0.000	0.000
196	A	232	GLY	0	0.001	0.028	57.608	0.000	0.000	0.000	0.000	0.000	0.000
197	A	233	LEU	0	-0.056	-0.024	52.649	0.000	0.000	0.000	0.000	0.000	0.000
198	A	234	GLU	-1	-0.907	-0.957	55.440	-0.022	-0.022	0.000	0.000	0.000	0.000
199	A	235	ARG	1	0.936	0.963	51.506	0.030	0.030	0.000	0.000	0.000	0.000
200	A	236	ASN	0	-0.016	-0.025	52.730	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	237	ASN	0	-0.049	-0.004	50.737	0.001	0.001	0.000	0.000	0.000	0.000
202	A	238	VAL	0	-0.042	-0.007	49.073	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	239	THR	0	-0.029	-0.003	44.105	0.000	0.000	0.000	0.000	0.000	0.000
204	A	240	LEU	0	-0.003	-0.011	47.331	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	241	HIS	0	-0.004	-0.003	42.451	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	242	MET	0	-0.024	-0.008	45.997	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	243	ALA	0	0.011	0.015	44.075	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	244	ASN	0	0.094	0.060	40.334	0.002	0.002	0.000	0.000	0.000	0.000
209	A	245	THR	0	-0.006	-0.039	37.424	0.005	0.005	0.000	0.000	0.000	0.000
210	A	246	PHE	0	0.033	0.029	39.942	0.004	0.004	0.000	0.000	0.000	0.000
211	A	247	ALA	0	0.032	0.006	42.919	0.004	0.004	0.000	0.000	0.000	0.000
212	A	248	THR	0	-0.037	-0.022	41.301	0.004	0.004	0.000	0.000	0.000	0.000
213	A	249	ILE	0	-0.050	-0.016	39.640	0.003	0.003	0.000	0.000	0.000	0.000
214	A	250	THR	0	-0.009	0.008	44.044	0.003	0.003	0.000	0.000	0.000	0.000
215	A	251	VAL	0	-0.070	-0.034	47.363	0.002	0.002	0.000	0.000	0.000	0.000
216	A	252	PRO	0	0.060	0.039	48.345	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	253	GLU	-1	-0.895	-0.965	49.408	-0.032	-0.032	0.000	0.000	0.000	0.000
218	A	254	SER	0	-0.021	-0.029	47.570	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	255	TRP	0	-0.065	-0.035	45.603	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	256	LEU	0	-0.053	-0.014	46.386	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	257	ASP	-1	-0.791	-0.896	47.044	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	258	MET	0	-0.065	-0.009	40.589	0.000	0.000	0.000	0.000	0.000	0.000
223	A	259	VAL	0	0.004	0.026	39.856	0.000	0.000	0.000	0.000	0.000	0.000
224	A	260	ARG	1	0.761	0.834	38.498	0.061	0.061	0.000	0.000	0.000	0.000
225	A	261	VAL	0	0.027	0.011	35.663	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	262	GLY	0	0.028	0.009	33.333	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	263	GLY	0	0.035	0.014	32.830	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	264	ILE	0	0.006	0.002	33.615	0.000	0.000	0.000	0.000	0.000	0.000
229	A	265	PHE	0	-0.047	-0.031	29.992	0.005	0.005	0.000	0.000	0.000	0.000
230	A	266	TYR	0	0.019	0.003	26.804	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	267	GLY	0	-0.011	-0.015	30.451	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	268	ASP	-1	-0.957	-0.946	32.677	-0.103	-0.103	0.000	0.000	0.000	0.000
233	A	269	THR	0	0.041	-0.002	34.653	0.003	0.003	0.000	0.000	0.000	0.000
234	A	270	ILE	0	0.064	0.041	38.393	0.002	0.002	0.000	0.000	0.000	0.000
235	A	271	ALA	0	-0.031	-0.018	41.511	0.004	0.004	0.000	0.000	0.000	0.000
236	A	272	SER	0	-0.037	-0.020	40.232	0.004	0.004	0.000	0.000	0.000	0.000
237	A	273	THR	0	0.070	0.034	38.579	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	274	ASP	-1	-0.990	-0.995	37.969	-0.036	-0.036	0.000	0.000	0.000	0.000
239	A	275	TYR	0	-0.050	-0.014	34.590	0.003	0.003	0.000	0.000	0.000	0.000
240	A	276	LYS	1	0.907	0.953	30.765	0.039	0.039	0.000	0.000	0.000	0.000
241	A	277	ARG	1	0.987	0.999	29.488	0.087	0.087	0.000	0.000	0.000	0.000
242	A	278	VAL	0	-0.010	0.000	24.547	0.004	0.004	0.000	0.000	0.000	0.000
243	A	279	MET	0	-0.026	0.004	23.674	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	280	THR	0	-0.025	0.000	22.213	0.022	0.022	0.000	0.000	0.000	0.000
245	A	281	PHE	0	-0.076	-0.013	20.633	-0.020	-0.020	0.000	0.000	0.000	0.000
246	A	282	LYS	1	0.843	0.899	18.805	0.169	0.169	0.000	0.000	0.000	0.000
247	A	283	SER	0	0.036	-0.001	18.127	-0.030	-0.030	0.000	0.000	0.000	0.000
248	A	284	ASN	0	-0.014	-0.010	16.219	-0.020	-0.020	0.000	0.000	0.000	0.000
249	A	285	ILE	0	-0.046	-0.027	19.278	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	286	ALA	0	0.019	0.015	19.064	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	287	SER	0	-0.036	-0.011	20.032	0.016	0.016	0.000	0.000	0.000	0.000
252	A	288	ILE	0	0.026	0.012	23.279	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	289	ASN	0	-0.076	-0.035	26.048	0.008	0.008	0.000	0.000	0.000	0.000
254	A	290	TYR	0	0.031	0.013	29.454	0.003	0.003	0.000	0.000	0.000	0.000
255	A	291	TYR	0	-0.019	-0.017	30.350	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	292	PRO	0	0.023	0.032	35.667	0.002	0.002	0.000	0.000	0.000	0.000
257	A	293	LYS	1	0.986	0.979	39.530	0.037	0.037	0.000	0.000	0.000	0.000
258	A	294	GLY	0	-0.051	-0.022	41.949	0.001	0.001	0.000	0.000	0.000	0.000
259	A	295	ASN	0	0.030	0.027	36.069	0.002	0.002	0.000	0.000	0.000	0.000
260	A	296	THR	0	-0.061	-0.031	38.238	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	297	VAL	0	0.029	0.009	32.449	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	298	GLY	0	0.024	0.023	32.276	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	299	TYR	0	-0.004	-0.024	29.693	0.004	0.004	0.000	0.000	0.000	0.000
264	A	300	ASP	-1	-0.859	-0.927	34.681	-0.095	-0.095	0.000	0.000	0.000	0.000
265	A	301	ARG	1	0.918	0.958	37.268	0.085	0.085	0.000	0.000	0.000	0.000
266	A	302	THR	0	-0.021	-0.006	37.878	0.003	0.003	0.000	0.000	0.000	0.000
267	A	303	TYR	0	0.038	0.029	37.032	0.004	0.004	0.000	0.000	0.000	0.000
268	A	304	THR	0	0.012	0.005	38.624	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	305	LEU	0	0.002	0.011	35.952	0.001	0.001	0.000	0.000	0.000	0.000
270	A	306	LYS	1	0.954	0.962	40.059	0.059	0.059	0.000	0.000	0.000	0.000
271	A	307	ARG	1	0.853	0.918	37.907	0.059	0.059	0.000	0.000	0.000	0.000
272	A	308	ASP	-1	-0.809	-0.905	39.303	-0.047	-0.047	0.000	0.000	0.000	0.000
273	A	309	SER	0	-0.073	-0.046	35.529	0.001	0.001	0.000	0.000	0.000	0.000
274	A	310	VAL	0	0.012	0.009	30.787	0.000	0.000	0.000	0.000	0.000	0.000
275	A	311	LEU	0	-0.019	-0.013	30.470	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	312	ALA	0	0.037	0.017	25.864	0.000	0.000	0.000	0.000	0.000	0.000
277	A	313	ASN	0	-0.033	-0.011	22.965	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	314	ILE	0	0.064	0.035	21.574	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	315	PRO	0	-0.023	0.000	17.501	0.012	0.012	0.000	0.000	0.000	0.000
280	A	316	VAL	0	0.069	0.044	19.296	-0.034	-0.034	0.000	0.000	0.000	0.000
281	A	317	GLY	0	-0.038	-0.036	21.854	0.029	0.029	0.000	0.000	0.000	0.000
282	A	318	TYR	0	-0.071	-0.044	24.545	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	319	ALA	0	-0.033	-0.014	22.273	0.007	0.007	0.000	0.000	0.000	0.000
284	A	320	ASP	-1	-0.746	-0.848	19.570	-0.372	-0.372	0.000	0.000	0.000	0.000
285	A	321	GLY	0	0.033	0.001	22.343	0.011	0.011	0.000	0.000	0.000	0.000
286	A	322	TYR	0	0.036	0.022	25.311	0.024	0.024	0.000	0.000	0.000	0.000
287	A	323	ARG	1	0.983	0.973	27.024	0.153	0.153	0.000	0.000	0.000	0.000
288	A	324	ARG	1	0.875	0.930	30.027	0.147	0.147	0.000	0.000	0.000	0.000
289	A	325	VAL	0	0.030	0.033	32.771	0.006	0.006	0.000	0.000	0.000	0.000
290	A	326	PHE	0	0.069	0.032	30.249	0.006	0.006	0.000	0.000	0.000	0.000
291	A	327	SER	0	-0.061	-0.042	33.116	0.000	0.000	0.000	0.000	0.000	0.000
292	A	328	ASN	0	-0.046	-0.006	34.375	0.005	0.005	0.000	0.000	0.000	0.000
293	A	329	ALA	0	0.023	0.020	35.126	0.006	0.006	0.000	0.000	0.000	0.000
294	A	330	GLY	0	0.022	0.017	32.307	0.002	0.002	0.000	0.000	0.000	0.000
295	A	331	HIS	0	-0.048	-0.025	32.313	0.010	0.010	0.000	0.000	0.000	0.000
296	A	332	ALA	0	0.016	0.018	27.139	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	333	LEU	0	-0.055	-0.020	27.417	0.013	0.013	0.000	0.000	0.000	0.000
298	A	334	ILE	0	0.060	0.006	25.706	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	335	ALA	0	0.003	0.006	26.735	0.008	0.008	0.000	0.000	0.000	0.000
300	A	336	GLY	0	-0.031	-0.013	28.299	0.008	0.008	0.000	0.000	0.000	0.000
301	A	337	GLN	0	-0.055	-0.033	30.080	0.003	0.003	0.000	0.000	0.000	0.000
302	A	338	ARG	1	0.867	0.945	31.089	0.070	0.070	0.000	0.000	0.000	0.000
303	A	339	VAL	0	-0.022	-0.008	30.153	0.006	0.006	0.000	0.000	0.000	0.000
304	A	340	PRO	0	-0.005	0.012	32.202	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	341	VAL	0	0.030	-0.001	29.792	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	342	LEU	0	-0.070	-0.027	32.010	0.008	0.008	0.000	0.000	0.000	0.000
307	A	343	GLY	0	-0.022	-0.026	32.663	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	344	LYS	1	0.833	0.904	33.390	0.102	0.102	0.000	0.000	0.000	0.000
309	A	345	THR	0	0.050	0.037	28.494	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	346	SER	0	-0.020	-0.012	26.594	0.009	0.009	0.000	0.000	0.000	0.000
311	A	347	MET	0	-0.007	-0.013	23.827	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	348	ASN	0	0.037	0.005	20.590	-0.028	-0.028	0.000	0.000	0.000	0.000
313	A	349	THR	0	-0.027	0.014	21.457	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	350	VAL	0	0.019	0.013	23.963	0.015	0.015	0.000	0.000	0.000	0.000
315	A	351	ILE	0	-0.013	0.002	25.967	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	352	VAL	0	0.039	0.019	27.524	0.004	0.004	0.000	0.000	0.000	0.000
317	A	353	ASP	-1	-0.796	-0.852	30.115	-0.066	-0.066	0.000	0.000	0.000	0.000
318	A	354	ILE	0	0.041	0.006	28.130	0.001	0.001	0.000	0.000	0.000	0.000
319	A	355	THR	0	-0.063	-0.079	32.088	0.006	0.006	0.000	0.000	0.000	0.000
320	A	356	SER	0	-0.069	-0.034	35.263	0.003	0.003	0.000	0.000	0.000	0.000
321	A	357	LEU	0	-0.010	0.018	30.324	0.004	0.004	0.000	0.000	0.000	0.000
322	A	358	ASN	0	0.003	-0.027	32.689	0.003	0.003	0.000	0.000	0.000	0.000
323	A	359	ASN	0	-0.066	-0.030	29.901	0.002	0.002	0.000	0.000	0.000	0.000
324	A	360	ILE	0	0.018	0.037	26.180	0.002	0.002	0.000	0.000	0.000	0.000
325	A	361	LYS	1	0.914	0.947	23.302	0.025	0.025	0.000	0.000	0.000	0.000
326	A	362	PRO	0	0.018	0.001	20.722	-0.010	-0.010	0.000	0.000	0.000	0.000
327	A	363	GLY	0	-0.001	0.003	18.140	0.015	0.015	0.000	0.000	0.000	0.000
328	A	364	ASP	-1	-0.827	-0.915	18.700	-0.063	-0.063	0.000	0.000	0.000	0.000
329	A	365	GLU	-1	-0.890	-0.948	18.369	-0.154	-0.154	0.000	0.000	0.000	0.000
330	A	366	VAL	0	-0.033	-0.008	20.960	0.019	0.019	0.000	0.000	0.000	0.000
331	A	367	VAL	0	-0.023	-0.005	22.175	-0.021	-0.021	0.000	0.000	0.000	0.000
332	A	368	PHE	0	0.004	-0.003	22.741	0.012	0.012	0.000	0.000	0.000	0.000
333	A	369	PHE	0	0.015	-0.005	25.602	0.006	0.006	0.000	0.000	0.000	0.000
334	A	370	GLY	0	0.095	0.055	25.771	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	371	LYS	1	0.912	0.950	27.176	0.067	0.067	0.000	0.000	0.000	0.000
336	A	372	GLN	0	0.069	0.031	24.044	0.000	0.000	0.000	0.000	0.000	0.000
337	A	373	GLY	0	-0.009	0.000	27.607	0.003	0.003	0.000	0.000	0.000	0.000
338	A	374	ASN	0	-0.022	-0.024	29.940	0.000	0.000	0.000	0.000	0.000	0.000
339	A	375	SER	0	-0.012	0.008	31.633	0.000	0.000	0.000	0.000	0.000	0.000
340	A	376	GLU	-1	-0.909	-0.979	31.012	-0.072	-0.072	0.000	0.000	0.000	0.000
341	A	377	ILE	0	-0.056	0.000	29.596	0.002	0.002	0.000	0.000	0.000	0.000
342	A	378	THR	0	0.049	0.022	31.254	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	379	ALA	0	0.021	-0.009	33.214	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	380	GLU	-1	-0.856	-0.933	34.031	-0.077	-0.077	0.000	0.000	0.000	0.000
345	A	381	GLU	-1	-0.801	-0.898	34.354	-0.089	-0.089	0.000	0.000	0.000	0.000
346	A	382	ILE	0	-0.061	-0.026	30.798	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	383	GLU	-1	-0.862	-0.928	34.291	-0.092	-0.092	0.000	0.000	0.000	0.000
348	A	384	ASP	-1	-0.914	-0.954	37.093	-0.074	-0.074	0.000	0.000	0.000	0.000
349	A	385	ILE	0	-0.116	-0.050	34.692	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	386	SER	0	-0.112	-0.078	34.325	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	387	GLY	0	-0.011	-0.002	36.165	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	388	ALA	0	-0.034	-0.008	36.387	0.003	0.003	0.000	0.000	0.000	0.000
353	A	389	LEU	0	0.021	0.022	35.755	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	390	PHE	0	0.026	-0.014	28.950	-0.010	-0.010	0.000	0.000	0.000	0.000
355	A	391	THR	0	-0.016	-0.030	31.779	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	392	GLU	-1	-0.972	-0.975	30.992	-0.137	-0.137	0.000	0.000	0.000	0.000
357	A	393	MET	0	-0.023	-0.006	28.916	-0.017	-0.017	0.000	0.000	0.000	0.000
358	A	394	SER	0	0.026	0.006	27.282	-0.012	-0.012	0.000	0.000	0.000	0.000
359	A	395	ILE	0	-0.022	-0.003	25.982	-0.021	-0.021	0.000	0.000	0.000	0.000
360	A	396	LEU	0	-0.045	-0.031	25.793	-0.022	-0.022	0.000	0.000	0.000	0.000
361	A	397	TRP	0	-0.003	-0.006	23.942	-0.015	-0.015	0.000	0.000	0.000	0.000
362	A	398	GLY	0	0.010	0.001	21.914	-0.028	-0.028	0.000	0.000	0.000	0.000
363	A	399	ALA	0	-0.047	-0.031	20.954	-0.031	-0.031	0.000	0.000	0.000	0.000
364	A	400	THR	0	-0.108	-0.054	20.692	-0.022	-0.022	0.000	0.000	0.000	0.000
365	A	401	ASN	0	0.026	0.014	17.844	-0.033	-0.033	0.000	0.000	0.000	0.000
366	A	402	GLN	0	0.019	0.024	12.464	-0.070	-0.070	0.000	0.000	0.000	0.000
367	A	403	ARG	1	0.807	0.911	15.712	0.386	0.386	0.000	0.000	0.000	0.000
368	A	404	VAL	0	-0.018	-0.019	13.064	-0.069	-0.069	0.000	0.000	0.000	0.000
369	A	405	LEU	0	0.012	0.014	15.435	0.044	0.044	0.000	0.000	0.000	0.000
370	A	406	VAL	0	0.005	0.010	16.350	0.010	0.010	0.000	0.000	0.000	0.000
371	A	407	ASP	-1	-0.870	-0.927	18.744	-0.050	-0.050	0.000	0.000	0.000	0.000

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