FMO DATABASE

FMODB ID: 39KZL

Calculation Name: 5LE3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LE3

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3667165.588612
FMO2-HF: Nuclear repulsion	3555910.29252
FMO2-HF: Total energy	-111255.296092
FMO2-MP2: Total energy	-111587.377102

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:12:SER)

Summations of interaction energy for fragment #1(A:12:SER)

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.
-19.16	-17.533	4.698	-2.696	-3.629	0.027

Interaction energy analysis for fragmet #1(A:12:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.071 / q_NPA : 0.020

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	14	LEU	0	0.035	0.018	3.872	-2.558	-1.046	-0.010	-0.629	-0.874	0.001
4	A	15	GLY	0	0.071	0.037	3.418	-0.332	-0.101	0.007	-0.049	-0.188	0.000
5	A	16	LYS	1	0.917	0.951	2.082	-14.818	-14.934	4.701	-2.018	-2.567	0.026
6	A	17	LYS	1	0.894	0.930	6.408	-1.370	-1.370	0.000	0.000	0.000	0.000
7	A	18	LEU	0	0.015	0.015	7.977	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	19	LEU	0	-0.001	0.006	6.921	0.031	0.031	0.000	0.000	0.000	0.000
9	A	20	GLU	-1	-0.827	-0.887	10.557	0.391	0.391	0.000	0.000	0.000	0.000
10	A	21	ALA	0	-0.025	-0.013	12.415	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	22	ALA	0	-0.028	-0.024	13.374	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	23	ARG	1	0.844	0.899	12.667	-0.253	-0.253	0.000	0.000	0.000	0.000
13	A	24	ALA	0	-0.020	-0.012	16.505	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	25	GLY	0	0.040	0.024	18.319	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	26	GLN	0	-0.080	-0.042	17.007	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	27	ASP	-1	-0.762	-0.879	17.503	0.104	0.104	0.000	0.000	0.000	0.000
17	A	28	ASP	-1	-0.848	-0.908	18.478	0.124	0.124	0.000	0.000	0.000	0.000
18	A	29	GLU	-1	-0.939	-0.970	14.483	0.377	0.377	0.000	0.000	0.000	0.000
19	A	30	VAL	0	-0.022	-0.002	13.747	0.024	0.024	0.000	0.000	0.000	0.000
20	A	31	ARG	1	0.750	0.836	14.498	-0.109	-0.109	0.000	0.000	0.000	0.000
21	A	32	ILE	0	-0.026	-0.011	14.575	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	33	LEU	0	-0.028	-0.011	8.422	0.049	0.049	0.000	0.000	0.000	0.000
23	A	34	LEU	0	0.011	0.001	10.879	0.027	0.027	0.000	0.000	0.000	0.000
24	A	35	ALA	0	-0.024	-0.001	12.688	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	36	ASN	0	-0.095	-0.044	9.823	-0.068	-0.068	0.000	0.000	0.000	0.000
26	A	37	GLY	0	-0.015	-0.003	11.107	0.081	0.081	0.000	0.000	0.000	0.000
27	A	38	ALA	0	-0.072	-0.031	7.195	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.871	-0.947	6.674	-0.790	-0.790	0.000	0.000	0.000	0.000
29	A	40	VAL	0	0.000	-0.005	8.325	-0.068	-0.068	0.000	0.000	0.000	0.000
30	A	41	ASN	0	0.007	0.006	10.374	0.085	0.085	0.000	0.000	0.000	0.000
31	A	42	THR	0	-0.038	-0.005	5.661	-0.382	-0.382	0.000	0.000	0.000	0.000
32	A	43	ALA	0	0.031	0.018	7.671	0.181	0.181	0.000	0.000	0.000	0.000
33	A	44	ASP	-1	-0.830	-0.908	6.424	-0.080	-0.080	0.000	0.000	0.000	0.000
34	A	45	GLU	-1	-1.008	-1.001	8.142	0.642	0.642	0.000	0.000	0.000	0.000
35	A	46	THR	0	-0.068	-0.045	9.793	-0.062	-0.062	0.000	0.000	0.000	0.000
36	A	47	GLY	0	-0.004	-0.005	11.064	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	48	PHE	0	-0.057	-0.025	12.117	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	49	THR	0	0.024	0.013	10.753	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	50	PRO	0	-0.018	-0.028	10.365	0.081	0.081	0.000	0.000	0.000	0.000
40	A	51	LEU	0	0.023	0.008	13.025	0.048	0.048	0.000	0.000	0.000	0.000
41	A	52	HIS	0	0.016	0.010	15.328	0.014	0.014	0.000	0.000	0.000	0.000
42	A	53	LEU	0	-0.021	-0.005	12.369	0.025	0.025	0.000	0.000	0.000	0.000
43	A	54	ALA	0	0.017	0.007	16.605	0.017	0.017	0.000	0.000	0.000	0.000
44	A	55	ALA	0	-0.021	-0.021	18.718	0.009	0.009	0.000	0.000	0.000	0.000
45	A	56	TRP	0	-0.052	-0.006	19.613	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.893	-0.972	19.432	0.103	0.103	0.000	0.000	0.000	0.000
47	A	58	GLY	0	-0.004	0.009	22.211	0.002	0.002	0.000	0.000	0.000	0.000
48	A	59	HIS	0	-0.034	-0.016	19.471	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	60	LEU	0	0.030	0.005	21.840	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	61	GLY	0	0.033	0.022	23.280	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	62	ILE	0	-0.004	-0.002	16.802	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	63	VAL	0	0.001	0.006	18.777	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	64	GLU	-1	-0.884	-0.949	20.646	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	65	VAL	0	-0.141	-0.081	16.974	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	66	LEU	0	0.036	0.019	13.968	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	67	LEU	0	0.022	0.012	17.250	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	68	LYS	1	0.859	0.945	19.961	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	69	ASN	0	-0.036	-0.036	14.177	0.020	0.020	0.000	0.000	0.000	0.000
59	A	70	GLY	0	-0.010	0.000	16.479	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	71	ALA	0	-0.021	0.002	15.266	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	72	ASP	-1	-0.844	-0.938	15.800	-0.197	-0.197	0.000	0.000	0.000	0.000
62	A	73	VAL	0	-0.010	-0.012	17.681	0.005	0.005	0.000	0.000	0.000	0.000
63	A	74	ASN	0	-0.083	-0.045	20.049	0.027	0.027	0.000	0.000	0.000	0.000
64	A	75	ALA	0	0.017	0.034	15.272	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	76	ASN	0	-0.064	-0.057	16.491	0.031	0.031	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.777	-0.876	15.100	-0.103	-0.103	0.000	0.000	0.000	0.000
67	A	78	GLU	-1	-0.845	-0.914	15.263	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	79	ARG	1	0.722	0.834	16.892	0.000	0.000	0.000	0.000	0.000	0.000
69	A	80	GLY	0	0.019	0.021	19.769	0.010	0.010	0.000	0.000	0.000	0.000
70	A	81	HIS	1	0.787	0.889	19.923	0.046	0.046	0.000	0.000	0.000	0.000
71	A	82	THR	0	0.094	0.027	19.406	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	83	PRO	0	0.004	-0.004	18.953	0.017	0.017	0.000	0.000	0.000	0.000
73	A	84	LEU	0	0.033	0.014	20.758	0.015	0.015	0.000	0.000	0.000	0.000
74	A	85	HIS	0	-0.016	0.012	23.388	0.005	0.005	0.000	0.000	0.000	0.000
75	A	86	LEU	0	-0.019	-0.009	18.806	0.008	0.008	0.000	0.000	0.000	0.000
76	A	87	ALA	0	0.032	0.024	23.377	0.009	0.009	0.000	0.000	0.000	0.000
77	A	88	ALA	0	-0.028	-0.020	25.461	0.006	0.006	0.000	0.000	0.000	0.000
78	A	89	TYR	0	-0.084	-0.028	26.019	0.004	0.004	0.000	0.000	0.000	0.000
79	A	90	THR	0	-0.012	-0.017	24.182	0.002	0.002	0.000	0.000	0.000	0.000
80	A	91	GLY	0	0.020	0.016	27.490	0.005	0.005	0.000	0.000	0.000	0.000
81	A	92	HIS	0	0.002	0.015	25.572	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	93	LEU	0	0.037	0.018	28.852	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	94	GLU	-1	-0.872	-0.948	29.409	0.010	0.010	0.000	0.000	0.000	0.000
84	A	95	ILE	0	-0.011	-0.002	23.931	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	96	VAL	0	0.004	0.000	26.320	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.956	-0.974	28.293	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	98	VAL	0	0.064	0.026	25.089	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	99	LEU	0	-0.012	0.000	21.853	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.026	-0.017	25.713	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	101	LYS	1	0.838	0.922	28.986	0.021	0.021	0.000	0.000	0.000	0.000
91	A	102	ASN	0	-0.066	-0.037	24.305	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	103	GLY	0	-0.011	0.009	25.632	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	104	ALA	0	-0.014	-0.001	25.157	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	105	GLY	0	0.010	-0.006	25.722	0.006	0.006	0.000	0.000	0.000	0.000
95	A	106	VAL	0	-0.012	-0.010	27.647	0.002	0.002	0.000	0.000	0.000	0.000
96	A	107	ASN	0	-0.013	0.003	30.688	0.006	0.006	0.000	0.000	0.000	0.000
97	A	108	ALA	0	-0.014	-0.002	25.659	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	109	THR	0	-0.029	-0.016	27.254	0.006	0.006	0.000	0.000	0.000	0.000
99	A	110	ASP	-1	-0.822	-0.900	24.361	-0.060	-0.060	0.000	0.000	0.000	0.000
100	A	111	VAL	0	-0.002	0.005	23.726	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	112	ILE	0	-0.065	-0.031	25.724	0.002	0.002	0.000	0.000	0.000	0.000
102	A	113	GLY	0	0.009	-0.009	28.689	0.003	0.003	0.000	0.000	0.000	0.000
103	A	114	THR	0	-0.042	-0.021	28.719	0.000	0.000	0.000	0.000	0.000	0.000
104	A	115	ALA	0	0.098	0.065	28.737	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	116	PRO	0	0.029	0.000	27.774	0.006	0.006	0.000	0.000	0.000	0.000
106	A	117	LEU	0	0.057	0.023	29.553	0.006	0.006	0.000	0.000	0.000	0.000
107	A	118	HIS	0	-0.008	-0.002	32.251	0.003	0.003	0.000	0.000	0.000	0.000
108	A	119	LEU	0	-0.022	-0.008	27.136	0.004	0.004	0.000	0.000	0.000	0.000
109	A	120	ALA	0	0.037	0.017	31.519	0.005	0.005	0.000	0.000	0.000	0.000
110	A	121	ALA	0	-0.014	-0.011	33.387	0.003	0.003	0.000	0.000	0.000	0.000
111	A	122	MET	0	-0.086	-0.022	33.623	0.001	0.001	0.000	0.000	0.000	0.000
112	A	123	TRP	0	-0.022	-0.030	30.929	0.005	0.005	0.000	0.000	0.000	0.000
113	A	124	GLY	0	0.069	0.046	34.804	0.003	0.003	0.000	0.000	0.000	0.000
114	A	125	HIS	0	-0.016	0.003	31.131	0.000	0.000	0.000	0.000	0.000	0.000
115	A	126	LEU	0	0.005	-0.006	35.720	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	127	GLU	-1	-0.894	-0.954	36.600	0.003	0.003	0.000	0.000	0.000	0.000
117	A	128	ILE	0	-0.011	0.003	30.588	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	129	VAL	0	-0.012	-0.008	34.198	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	130	GLU	-1	-0.801	-0.905	36.472	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	131	VAL	0	-0.044	-0.017	33.206	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	132	LEU	0	0.001	-0.003	30.568	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	133	LEU	0	-0.024	-0.013	34.575	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	134	LYS	1	0.940	0.975	38.073	0.015	0.015	0.000	0.000	0.000	0.000
124	A	135	ASN	0	-0.044	-0.031	33.646	0.002	0.002	0.000	0.000	0.000	0.000
125	A	136	GLY	0	0.031	0.033	35.165	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	137	ALA	0	-0.027	-0.016	34.661	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	138	ASP	-1	-0.876	-0.950	35.749	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	139	VAL	0	0.000	-0.007	37.219	0.000	0.000	0.000	0.000	0.000	0.000
129	A	140	SER	0	-0.024	-0.015	39.560	0.001	0.001	0.000	0.000	0.000	0.000
130	A	141	ALA	0	-0.016	0.003	34.522	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	142	GLN	0	0.018	0.009	36.138	0.004	0.004	0.000	0.000	0.000	0.000
132	A	143	ASP	-1	-0.733	-0.845	33.012	-0.031	-0.031	0.000	0.000	0.000	0.000
133	A	144	LYS	1	0.910	0.937	32.634	0.040	0.040	0.000	0.000	0.000	0.000
134	A	145	PHE	0	-0.113	-0.068	32.641	0.001	0.001	0.000	0.000	0.000	0.000
135	A	146	GLY	0	-0.025	0.005	37.262	0.002	0.002	0.000	0.000	0.000	0.000
136	A	147	LYS	1	0.789	0.897	35.183	0.021	0.021	0.000	0.000	0.000	0.000
137	A	148	THR	0	0.036	0.013	37.236	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	149	PRO	0	0.020	0.002	35.833	0.003	0.003	0.000	0.000	0.000	0.000
139	A	150	GLY	0	0.040	0.024	38.209	0.003	0.003	0.000	0.000	0.000	0.000
140	A	151	ASP	-1	-0.790	-0.890	41.033	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	152	LEU	0	-0.054	-0.028	35.381	0.002	0.002	0.000	0.000	0.000	0.000
142	A	153	ALA	0	0.023	0.019	39.578	0.002	0.002	0.000	0.000	0.000	0.000
143	A	154	GLY	0	-0.018	-0.009	41.364	0.002	0.002	0.000	0.000	0.000	0.000
144	A	155	ASP	-1	-0.940	-0.974	42.689	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	156	ASN	0	-0.112	-0.045	38.282	0.003	0.003	0.000	0.000	0.000	0.000
146	A	157	GLY	0	-0.015	0.003	41.904	0.002	0.002	0.000	0.000	0.000	0.000
147	A	158	ASN	0	-0.035	-0.025	40.476	0.002	0.002	0.000	0.000	0.000	0.000
148	A	159	GLU	-1	-0.851	-0.940	43.472	0.000	0.000	0.000	0.000	0.000	0.000
149	A	160	TRP	0	0.027	0.013	41.684	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	161	ILE	0	0.004	0.012	39.076	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	162	ALA	0	-0.003	0.000	42.910	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	163	LYS	1	0.822	0.886	44.711	0.002	0.002	0.000	0.000	0.000	0.000
153	A	164	LYS	1	0.799	0.890	43.297	0.005	0.005	0.000	0.000	0.000	0.000
154	A	165	LEU	0	-0.010	-0.010	39.216	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.015	0.000	43.389	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	167	LEU	0	-0.035	-0.014	46.926	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	168	ALA	0	0.029	0.014	42.679	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	169	ALA	0	-0.016	0.000	44.587	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	170	ALA	0	-0.033	-0.019	45.529	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	171	ARG	1	0.768	0.854	43.809	0.023	0.023	0.000	0.000	0.000	0.000
161	A	172	GLU	-1	-0.839	-0.911	41.682	-0.030	-0.030	0.000	0.000	0.000	0.000
162	A	173	GLY	0	0.030	0.015	45.151	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	174	HIS	0	-0.053	-0.025	40.466	0.002	0.002	0.000	0.000	0.000	0.000
164	A	175	ARG	1	0.853	0.931	45.403	0.023	0.023	0.000	0.000	0.000	0.000
165	A	176	GLU	-1	-0.868	-0.940	44.841	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	177	ALA	0	-0.054	-0.025	43.371	0.000	0.000	0.000	0.000	0.000	0.000
167	A	178	VAL	0	0.007	0.023	45.262	0.002	0.002	0.000	0.000	0.000	0.000
168	A	179	GLU	-1	-0.864	-0.946	48.621	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	180	ARG	1	0.759	0.852	42.621	0.022	0.022	0.000	0.000	0.000	0.000
170	A	181	ALA	0	0.102	0.050	46.442	0.001	0.001	0.000	0.000	0.000	0.000
171	A	182	ILE	0	0.016	0.013	48.054	0.002	0.002	0.000	0.000	0.000	0.000
172	A	183	LYS	1	0.812	0.905	48.300	0.011	0.011	0.000	0.000	0.000	0.000
173	A	184	ALA	0	-0.046	-0.026	47.747	0.000	0.000	0.000	0.000	0.000	0.000
174	A	185	GLY	0	-0.006	0.009	49.746	0.001	0.001	0.000	0.000	0.000	0.000
175	A	186	ALA	0	-0.038	-0.013	49.132	0.001	0.001	0.000	0.000	0.000	0.000
176	A	187	ASP	-1	-0.803	-0.906	51.072	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	188	VAL	0	0.025	0.000	53.222	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	189	ASN	0	-0.030	-0.010	55.163	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	190	THR	0	-0.002	0.020	50.535	0.001	0.001	0.000	0.000	0.000	0.000
180	A	191	ALA	0	-0.003	-0.005	52.861	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	192	ASP	-1	-0.761	-0.869	48.833	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	193	GLU	-1	-0.872	-0.939	47.443	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	194	THR	0	-0.090	-0.050	50.721	0.001	0.001	0.000	0.000	0.000	0.000
184	A	195	GLY	0	-0.002	-0.006	53.363	0.000	0.000	0.000	0.000	0.000	0.000
185	A	196	PHE	0	-0.078	-0.031	51.759	0.000	0.000	0.000	0.000	0.000	0.000
186	A	197	THR	0	0.055	0.000	52.944	0.000	0.000	0.000	0.000	0.000	0.000
187	A	198	PRO	0	0.029	0.000	51.213	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	199	LEU	0	0.018	0.006	52.782	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	200	HIS	0	-0.010	0.009	55.160	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	201	LEU	0	0.011	0.000	48.974	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	202	ALA	0	-0.007	-0.005	52.194	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	203	ALA	0	-0.050	-0.029	53.285	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	204	TRP	0	-0.043	-0.013	50.823	0.000	0.000	0.000	0.000	0.000	0.000
194	A	205	GLU	-1	-0.821	-0.896	48.261	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	206	GLY	0	0.024	0.009	52.171	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	207	HIS	0	-0.018	0.010	47.772	0.000	0.000	0.000	0.000	0.000	0.000
197	A	208	LEU	0	0.035	-0.012	52.667	0.001	0.001	0.000	0.000	0.000	0.000
198	A	209	GLY	0	0.020	0.020	54.318	0.001	0.001	0.000	0.000	0.000	0.000
199	A	210	ILE	0	-0.015	-0.020	50.604	0.000	0.000	0.000	0.000	0.000	0.000
200	A	211	VAL	0	-0.023	-0.007	54.635	0.001	0.001	0.000	0.000	0.000	0.000
201	A	212	GLU	-1	-0.840	-0.933	57.402	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	213	VAL	0	-0.059	-0.024	54.311	0.001	0.001	0.000	0.000	0.000	0.000
203	A	214	LEU	0	0.023	0.012	54.259	0.001	0.001	0.000	0.000	0.000	0.000
204	A	215	LEU	0	0.011	0.018	57.206	0.001	0.001	0.000	0.000	0.000	0.000
205	A	216	LYS	1	0.881	0.941	60.280	0.013	0.013	0.000	0.000	0.000	0.000
206	A	217	ASN	0	-0.069	-0.045	56.505	0.000	0.000	0.000	0.000	0.000	0.000
207	A	218	GLY	0	-0.018	0.005	59.680	0.001	0.001	0.000	0.000	0.000	0.000
208	A	219	ALA	0	-0.024	-0.010	58.091	0.001	0.001	0.000	0.000	0.000	0.000
209	A	220	ASP	-1	-0.864	-0.942	60.141	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	221	VAL	0	0.021	0.000	61.748	0.000	0.000	0.000	0.000	0.000	0.000
211	A	222	ASN	0	-0.121	-0.055	63.629	0.000	0.000	0.000	0.000	0.000	0.000
212	A	223	ALA	0	0.020	0.025	60.096	0.001	0.001	0.000	0.000	0.000	0.000
213	A	224	ASN	0	-0.063	-0.046	61.768	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	225	ASP	-1	-0.760	-0.864	57.085	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	226	GLU	-1	-0.807	-0.896	56.409	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	227	ARG	1	0.680	0.816	58.135	0.003	0.003	0.000	0.000	0.000	0.000
217	A	228	GLY	0	0.034	0.021	61.214	0.000	0.000	0.000	0.000	0.000	0.000
218	A	229	HIS	1	0.826	0.918	59.184	0.007	0.007	0.000	0.000	0.000	0.000
219	A	230	THR	0	0.054	0.015	60.952	0.000	0.000	0.000	0.000	0.000	0.000
220	A	231	PRO	0	0.035	-0.003	58.973	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	232	LEU	0	0.013	0.016	60.236	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	233	HIS	0	-0.033	-0.005	61.958	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	234	LEU	0	-0.018	-0.002	56.140	0.000	0.000	0.000	0.000	0.000	0.000
224	A	235	ALA	0	0.042	0.022	59.259	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	236	ALA	0	-0.035	-0.021	60.368	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	237	TYR	0	0.001	0.004	57.369	0.000	0.000	0.000	0.000	0.000	0.000
227	A	238	THR	0	0.014	-0.004	55.620	0.000	0.000	0.000	0.000	0.000	0.000
228	A	239	GLY	0	0.038	0.032	58.616	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	240	HIS	0	0.008	0.025	54.869	0.000	0.000	0.000	0.000	0.000	0.000
230	A	241	LEU	0	0.022	-0.001	60.006	0.001	0.001	0.000	0.000	0.000	0.000
231	A	242	GLU	-1	-0.934	-0.970	59.915	-0.019	-0.019	0.000	0.000	0.000	0.000
232	A	243	ILE	0	-0.014	-0.002	56.693	0.001	0.001	0.000	0.000	0.000	0.000
233	A	244	VAL	0	0.007	0.007	61.253	0.001	0.001	0.000	0.000	0.000	0.000
234	A	245	GLU	-1	-0.793	-0.885	64.373	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	246	VAL	0	-0.043	-0.019	61.861	0.001	0.001	0.000	0.000	0.000	0.000
236	A	247	LEU	0	0.014	0.009	61.110	0.001	0.001	0.000	0.000	0.000	0.000
237	A	248	LEU	0	-0.009	-0.001	65.006	0.001	0.001	0.000	0.000	0.000	0.000
238	A	249	LYS	1	0.905	0.959	67.649	0.012	0.012	0.000	0.000	0.000	0.000
239	A	250	ASN	0	-0.090	-0.062	66.153	0.000	0.000	0.000	0.000	0.000	0.000
240	A	251	GLY	0	-0.004	0.007	68.688	0.000	0.000	0.000	0.000	0.000	0.000
241	A	252	ALA	0	0.010	0.018	66.232	0.000	0.000	0.000	0.000	0.000	0.000
242	A	253	GLY	0	0.022	-0.006	68.090	0.000	0.000	0.000	0.000	0.000	0.000
243	A	254	VAL	0	0.011	0.005	69.409	0.000	0.000	0.000	0.000	0.000	0.000
244	A	255	ASN	0	-0.005	0.000	70.618	0.000	0.000	0.000	0.000	0.000	0.000
245	A	256	ALA	0	-0.016	0.002	67.967	0.000	0.000	0.000	0.000	0.000	0.000
246	A	257	THR	0	-0.033	-0.016	68.646	0.000	0.000	0.000	0.000	0.000	0.000
247	A	258	ASP	-1	-0.770	-0.860	64.043	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	259	VAL	0	-0.025	-0.027	63.573	0.000	0.000	0.000	0.000	0.000	0.000
249	A	260	ILE	0	-0.044	-0.014	63.873	0.001	0.001	0.000	0.000	0.000	0.000
250	A	261	GLY	0	-0.014	-0.014	67.114	0.000	0.000	0.000	0.000	0.000	0.000
251	A	262	THR	0	0.006	-0.004	65.130	0.000	0.000	0.000	0.000	0.000	0.000
252	A	263	ALA	0	0.038	0.021	67.239	0.000	0.000	0.000	0.000	0.000	0.000
253	A	264	PRO	0	0.025	0.002	65.968	0.000	0.000	0.000	0.000	0.000	0.000
254	A	265	LEU	0	0.032	0.015	67.033	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	266	HIS	0	-0.068	-0.040	67.288	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	267	LEU	0	0.026	0.001	62.327	0.000	0.000	0.000	0.000	0.000	0.000
257	A	268	ALA	0	0.003	0.005	64.853	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	269	ALA	0	-0.020	-0.023	66.311	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	270	MET	0	-0.073	-0.022	63.884	0.000	0.000	0.000	0.000	0.000	0.000
260	A	271	TRP	0	-0.045	-0.028	60.256	0.000	0.000	0.000	0.000	0.000	0.000
261	A	272	GLY	0	0.055	0.048	63.782	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	273	HIS	0	-0.025	-0.011	61.045	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	274	LEU	0	0.004	-0.010	66.138	0.000	0.000	0.000	0.000	0.000	0.000
264	A	275	GLU	-1	-0.892	-0.949	67.268	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	276	ILE	0	-0.022	0.001	63.169	0.000	0.000	0.000	0.000	0.000	0.000
266	A	277	VAL	0	0.017	0.002	67.798	0.001	0.001	0.000	0.000	0.000	0.000
267	A	278	GLU	-1	-0.925	-0.963	70.805	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	279	VAL	0	-0.020	-0.010	68.107	0.001	0.001	0.000	0.000	0.000	0.000
269	A	280	LEU	0	0.002	0.001	67.744	0.000	0.000	0.000	0.000	0.000	0.000
270	A	281	LEU	0	-0.015	-0.013	71.640	0.001	0.001	0.000	0.000	0.000	0.000
271	A	282	LYS	1	0.770	0.889	71.633	0.012	0.012	0.000	0.000	0.000	0.000
272	A	283	HIS	0	-0.091	-0.054	71.270	0.000	0.000	0.000	0.000	0.000	0.000
273	A	284	GLY	0	-0.038	-0.007	75.310	0.000	0.000	0.000	0.000	0.000	0.000
274	A	285	ALA	0	-0.012	-0.005	73.818	0.000	0.000	0.000	0.000	0.000	0.000
275	A	286	ASP	-1	-0.890	-0.950	75.839	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	287	VAL	0	0.018	-0.003	75.894	0.000	0.000	0.000	0.000	0.000	0.000
277	A	288	ASN	0	-0.066	-0.031	77.654	0.000	0.000	0.000	0.000	0.000	0.000
278	A	289	ALA	0	-0.007	0.003	73.992	0.000	0.000	0.000	0.000	0.000	0.000
279	A	290	GLN	0	-0.049	-0.039	73.874	0.000	0.000	0.000	0.000	0.000	0.000
280	A	291	ASP	-1	-0.753	-0.849	69.376	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	292	LYS	1	0.828	0.880	69.667	0.004	0.004	0.000	0.000	0.000	0.000
282	A	293	PHE	0	-0.107	-0.043	66.490	0.000	0.000	0.000	0.000	0.000	0.000
283	A	294	GLY	0	-0.026	0.008	72.506	0.000	0.000	0.000	0.000	0.000	0.000
284	A	295	LYS	1	0.840	0.919	69.452	0.008	0.008	0.000	0.000	0.000	0.000
285	A	296	THR	0	0.022	0.004	72.920	0.000	0.000	0.000	0.000	0.000	0.000
286	A	297	PRO	0	0.001	-0.021	71.942	0.000	0.000	0.000	0.000	0.000	0.000
287	A	298	PHE	0	-0.002	0.012	72.924	0.000	0.000	0.000	0.000	0.000	0.000
288	A	299	ASP	-1	-0.882	-0.952	74.164	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	300	LEU	0	-0.028	-0.015	68.145	0.000	0.000	0.000	0.000	0.000	0.000
290	A	301	ALA	0	0.039	0.028	69.570	0.000	0.000	0.000	0.000	0.000	0.000
291	A	302	ILE	0	-0.027	-0.007	71.021	0.000	0.000	0.000	0.000	0.000	0.000
292	A	303	ASP	-1	-0.922	-0.949	69.599	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	304	ASN	0	-0.070	-0.026	64.324	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	305	GLY	0	-0.013	0.008	67.074	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	306	ASN	0	-0.070	-0.044	67.463	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	307	GLU	-1	-0.883	-0.950	69.919	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	308	ASP	-1	-0.868	-0.934	70.862	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	309	ILE	0	0.039	0.023	69.299	0.000	0.000	0.000	0.000	0.000	0.000
299	A	310	ALA	0	0.025	0.023	72.941	0.000	0.000	0.000	0.000	0.000	0.000
300	A	311	GLU	-1	-0.861	-0.927	75.610	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	312	VAL	0	-0.055	-0.035	74.780	0.000	0.000	0.000	0.000	0.000	0.000
302	A	313	LEU	0	0.013	0.008	74.086	0.000	0.000	0.000	0.000	0.000	0.000
303	A	314	GLN	0	-0.040	-0.021	77.717	0.001	0.001	0.000	0.000	0.000	0.000
304	A	315	LYS	1	0.767	0.876	78.864	0.011	0.011	0.000	0.000	0.000	0.000
305	A	316	ALA	0	-0.039	-0.010	79.830	0.000	0.000	0.000	0.000	0.000	0.000
306	A	317	ALA	0	-0.060	-0.020	80.809	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:SER)