FMO DATABASE

FMODB ID: JL4Y9

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	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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3651198.619306
FMO2-HF: Nuclear repulsion	3539944.269045
FMO2-HF: Total energy	-111254.350261
FMO2-MP2: Total energy	-111586.378751

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.
-22.711	-18.461	1.986	-2.711	-3.526	0.019

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 : 0.081 / q_NPA : 0.022

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	0.057	0.027	3.627	-3.487	-1.479	0.001	-0.884	-1.125	0.001
4	A	15	GLY	0	0.060	0.036	3.343	-0.233	0.086	0.010	-0.073	-0.256	0.000
5	A	16	LYS	1	0.903	0.939	2.465	-13.753	-11.894	1.976	-1.751	-2.085	0.018
6	A	17	LYS	1	0.905	0.939	6.274	-2.122	-2.122	0.000	0.000	0.000	0.000
7	A	18	LEU	0	0.026	0.028	7.891	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	19	LEU	0	0.000	0.002	7.181	0.033	0.033	0.000	0.000	0.000	0.000
9	A	20	GLU	-1	-0.853	-0.906	10.304	0.237	0.237	0.000	0.000	0.000	0.000
10	A	21	ALA	0	-0.026	-0.004	12.256	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	22	ALA	0	-0.018	-0.024	13.207	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	23	ARG	1	0.851	0.909	12.386	-0.060	-0.060	0.000	0.000	0.000	0.000
13	A	24	ALA	0	-0.010	-0.002	16.233	0.002	0.002	0.000	0.000	0.000	0.000
14	A	25	GLY	0	0.039	0.019	17.978	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	26	GLN	0	-0.099	-0.048	17.178	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	27	ASP	-1	-0.768	-0.891	17.531	0.062	0.062	0.000	0.000	0.000	0.000
17	A	28	ASP	-1	-0.847	-0.917	18.503	0.117	0.117	0.000	0.000	0.000	0.000
18	A	29	GLU	-1	-0.940	-0.980	14.513	0.414	0.414	0.000	0.000	0.000	0.000
19	A	30	VAL	0	-0.012	0.001	13.745	0.027	0.027	0.000	0.000	0.000	0.000
20	A	31	ARG	1	0.758	0.855	14.424	-0.094	-0.094	0.000	0.000	0.000	0.000
21	A	32	ILE	0	-0.037	-0.012	14.267	0.003	0.003	0.000	0.000	0.000	0.000
22	A	33	LEU	0	-0.018	-0.007	8.129	0.061	0.061	0.000	0.000	0.000	0.000
23	A	34	LEU	0	0.020	0.001	10.864	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	35	ALA	0	-0.042	-0.011	12.747	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	36	ASN	0	-0.075	-0.034	9.571	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	37	GLY	0	-0.020	-0.001	10.675	0.083	0.083	0.000	0.000	0.000	0.000
27	A	38	ALA	0	-0.083	-0.029	7.128	-0.057	-0.057	0.000	0.000	0.000	0.000
28	A	39	ASP	-1	-0.876	-0.945	6.671	-1.284	-1.284	0.000	0.000	0.000	0.000
29	A	40	VAL	0	-0.021	-0.009	8.347	-0.046	-0.046	0.000	0.000	0.000	0.000
30	A	41	ASN	0	-0.029	-0.012	10.535	0.118	0.118	0.000	0.000	0.000	0.000
31	A	42	THR	0	0.016	0.016	5.074	-0.674	-0.610	-0.001	-0.003	-0.060	0.000
32	A	43	ALA	0	0.014	0.006	6.886	0.320	0.320	0.000	0.000	0.000	0.000
33	A	44	ASP	-1	-0.849	-0.918	6.509	-0.904	-0.904	0.000	0.000	0.000	0.000
34	A	45	GLU	-1	-0.994	-1.000	7.812	-0.278	-0.278	0.000	0.000	0.000	0.000
35	A	46	THR	0	-0.056	-0.035	10.159	0.019	0.019	0.000	0.000	0.000	0.000
36	A	47	GLY	0	0.008	-0.001	10.990	0.019	0.019	0.000	0.000	0.000	0.000
37	A	48	PHE	0	-0.064	-0.029	11.646	0.027	0.027	0.000	0.000	0.000	0.000
38	A	49	THR	0	0.067	0.036	10.526	-0.131	-0.131	0.000	0.000	0.000	0.000
39	A	50	PRO	0	-0.003	-0.014	9.994	0.128	0.128	0.000	0.000	0.000	0.000
40	A	51	LEU	0	-0.001	-0.006	12.767	0.076	0.076	0.000	0.000	0.000	0.000
41	A	52	HIS	0	0.009	-0.004	14.955	0.021	0.021	0.000	0.000	0.000	0.000
42	A	53	LEU	0	-0.021	-0.013	12.072	0.048	0.048	0.000	0.000	0.000	0.000
43	A	54	ALA	0	0.010	0.006	16.191	0.039	0.039	0.000	0.000	0.000	0.000
44	A	55	ALA	0	-0.018	-0.012	18.320	0.023	0.023	0.000	0.000	0.000	0.000
45	A	56	TRP	0	-0.069	-0.017	19.368	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.896	-0.975	19.143	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	58	GLY	0	-0.031	0.009	21.879	0.013	0.013	0.000	0.000	0.000	0.000
48	A	59	HIS	0	-0.021	-0.006	19.467	0.015	0.015	0.000	0.000	0.000	0.000
49	A	60	LEU	0	0.041	0.003	22.047	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	61	GLY	0	0.017	0.013	23.497	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	62	ILE	0	0.003	-0.003	16.874	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	63	VAL	0	0.020	0.014	18.871	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	64	GLU	-1	-0.888	-0.943	20.504	-0.069	-0.069	0.000	0.000	0.000	0.000
54	A	65	VAL	0	-0.137	-0.078	17.223	0.001	0.001	0.000	0.000	0.000	0.000
55	A	66	LEU	0	0.019	0.011	14.099	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	67	LEU	0	0.013	0.004	17.323	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	68	LYS	1	0.899	0.971	20.198	0.047	0.047	0.000	0.000	0.000	0.000
58	A	69	ASN	0	-0.043	-0.040	13.960	0.018	0.018	0.000	0.000	0.000	0.000
59	A	70	GLY	0	-0.018	0.000	17.163	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	71	ALA	0	-0.009	0.003	15.492	-0.055	-0.055	0.000	0.000	0.000	0.000
61	A	72	ASP	-1	-0.917	-0.965	15.290	-0.473	-0.473	0.000	0.000	0.000	0.000
62	A	73	VAL	0	0.027	0.004	17.896	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	74	ASN	0	-0.067	-0.026	20.060	0.033	0.033	0.000	0.000	0.000	0.000
64	A	75	ALA	0	0.054	0.047	15.073	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	76	ASN	0	-0.054	-0.044	16.843	0.035	0.035	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.792	-0.884	14.740	-0.407	-0.407	0.000	0.000	0.000	0.000
67	A	78	GLU	-1	-0.817	-0.900	15.378	-0.327	-0.327	0.000	0.000	0.000	0.000
68	A	79	ARG	1	0.733	0.844	16.829	0.265	0.265	0.000	0.000	0.000	0.000
69	A	80	GLY	0	0.000	0.013	19.374	0.032	0.032	0.000	0.000	0.000	0.000
70	A	81	HIS	1	0.775	0.877	19.732	0.252	0.252	0.000	0.000	0.000	0.000
71	A	82	THR	0	0.060	0.010	19.079	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	83	PRO	0	0.002	-0.005	18.474	0.024	0.024	0.000	0.000	0.000	0.000
73	A	84	LEU	0	0.040	0.015	20.445	0.026	0.026	0.000	0.000	0.000	0.000
74	A	85	HIS	0	-0.026	0.013	23.055	0.005	0.005	0.000	0.000	0.000	0.000
75	A	86	LEU	0	-0.026	-0.025	18.583	0.013	0.013	0.000	0.000	0.000	0.000
76	A	87	ALA	0	0.023	0.028	23.060	0.016	0.016	0.000	0.000	0.000	0.000
77	A	88	ALA	0	-0.021	-0.015	25.146	0.014	0.014	0.000	0.000	0.000	0.000
78	A	89	TYR	0	-0.084	-0.037	25.619	0.009	0.009	0.000	0.000	0.000	0.000
79	A	90	THR	0	-0.002	-0.002	24.024	0.006	0.006	0.000	0.000	0.000	0.000
80	A	91	GLY	0	0.009	0.006	27.261	0.011	0.011	0.000	0.000	0.000	0.000
81	A	92	HIS	0	-0.008	0.009	25.187	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	93	LEU	0	0.033	0.009	28.814	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	94	GLU	-1	-0.895	-0.954	29.189	-0.048	-0.048	0.000	0.000	0.000	0.000
84	A	95	ILE	0	-0.028	-0.013	23.518	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	96	VAL	0	0.001	0.001	26.087	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.926	-0.981	28.164	-0.079	-0.079	0.000	0.000	0.000	0.000
87	A	98	VAL	0	0.044	0.025	24.846	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	99	LEU	0	0.007	0.012	21.700	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.009	-0.007	25.416	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	101	LYS	1	0.884	0.946	28.703	0.084	0.084	0.000	0.000	0.000	0.000
91	A	102	ASN	0	-0.071	-0.039	24.469	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	103	GLY	0	-0.027	0.012	26.028	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	104	ALA	0	-0.011	-0.007	24.916	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	105	GLY	0	-0.018	-0.026	25.340	0.012	0.012	0.000	0.000	0.000	0.000
95	A	106	VAL	0	0.014	0.007	27.253	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	107	ASN	0	-0.012	0.002	30.235	0.009	0.009	0.000	0.000	0.000	0.000
97	A	108	ALA	0	-0.005	0.009	25.249	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	109	THR	0	0.023	0.002	27.068	0.011	0.011	0.000	0.000	0.000	0.000
99	A	110	ASP	-1	-0.836	-0.901	24.261	-0.222	-0.222	0.000	0.000	0.000	0.000
100	A	111	VAL	0	-0.013	-0.009	23.913	0.002	0.002	0.000	0.000	0.000	0.000
101	A	112	ILE	0	-0.064	-0.034	25.806	0.010	0.010	0.000	0.000	0.000	0.000
102	A	113	GLY	0	0.036	0.003	28.415	0.011	0.011	0.000	0.000	0.000	0.000
103	A	114	THR	0	-0.048	-0.021	28.509	0.007	0.007	0.000	0.000	0.000	0.000
104	A	115	ALA	0	0.075	0.041	28.182	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	116	PRO	0	0.017	0.000	27.800	0.009	0.009	0.000	0.000	0.000	0.000
106	A	117	LEU	0	0.048	0.020	29.526	0.009	0.009	0.000	0.000	0.000	0.000
107	A	118	HIS	0	0.005	-0.001	31.931	0.004	0.004	0.000	0.000	0.000	0.000
108	A	119	LEU	0	-0.004	-0.011	26.872	0.007	0.007	0.000	0.000	0.000	0.000
109	A	120	ALA	0	0.025	0.017	31.233	0.007	0.007	0.000	0.000	0.000	0.000
110	A	121	ALA	0	0.004	0.001	32.918	0.008	0.008	0.000	0.000	0.000	0.000
111	A	122	MET	0	-0.088	-0.021	33.145	0.002	0.002	0.000	0.000	0.000	0.000
112	A	123	TRP	0	-0.022	-0.032	30.507	0.008	0.008	0.000	0.000	0.000	0.000
113	A	124	GLY	0	0.027	0.027	34.622	0.005	0.005	0.000	0.000	0.000	0.000
114	A	125	HIS	0	0.008	0.015	31.220	0.008	0.008	0.000	0.000	0.000	0.000
115	A	126	LEU	0	0.010	-0.002	35.582	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	127	GLU	-1	-0.885	-0.956	36.338	-0.044	-0.044	0.000	0.000	0.000	0.000
117	A	128	ILE	0	-0.012	0.003	30.326	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	129	VAL	0	-0.016	-0.014	34.001	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	130	GLU	-1	-0.822	-0.922	36.091	-0.054	-0.054	0.000	0.000	0.000	0.000
120	A	131	VAL	0	-0.048	-0.017	32.795	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	132	LEU	0	-0.008	-0.005	30.461	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	133	LEU	0	-0.012	-0.011	34.434	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	134	LYS	1	0.938	0.987	37.375	0.065	0.065	0.000	0.000	0.000	0.000
124	A	135	ASN	0	-0.082	-0.050	33.432	0.003	0.003	0.000	0.000	0.000	0.000
125	A	136	GLY	0	0.051	0.042	34.915	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	137	ALA	0	-0.012	-0.002	34.595	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	138	ASP	-1	-0.899	-0.965	35.487	-0.105	-0.105	0.000	0.000	0.000	0.000
128	A	139	VAL	0	0.020	-0.003	36.761	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	140	SER	0	-0.070	-0.045	39.183	0.000	0.000	0.000	0.000	0.000	0.000
130	A	141	ALA	0	-0.006	0.009	34.448	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	142	GLN	0	0.008	0.011	36.479	0.003	0.003	0.000	0.000	0.000	0.000
132	A	143	ASP	-1	-0.761	-0.881	32.699	-0.122	-0.122	0.000	0.000	0.000	0.000
133	A	144	LYS	1	0.875	0.934	32.706	0.128	0.128	0.000	0.000	0.000	0.000
134	A	145	PHE	0	-0.103	-0.067	32.615	0.007	0.007	0.000	0.000	0.000	0.000
135	A	146	GLY	0	-0.035	-0.003	37.120	0.006	0.006	0.000	0.000	0.000	0.000
136	A	147	LYS	1	0.880	0.959	35.544	0.099	0.099	0.000	0.000	0.000	0.000
137	A	148	THR	0	0.021	0.005	37.147	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	149	PRO	0	0.055	0.029	35.871	0.005	0.005	0.000	0.000	0.000	0.000
139	A	150	GLY	0	0.036	0.019	38.311	0.004	0.004	0.000	0.000	0.000	0.000
140	A	151	ASP	-1	-0.802	-0.914	40.902	-0.071	-0.071	0.000	0.000	0.000	0.000
141	A	152	LEU	0	-0.067	-0.039	35.086	0.002	0.002	0.000	0.000	0.000	0.000
142	A	153	ALA	0	-0.002	0.012	39.256	0.003	0.003	0.000	0.000	0.000	0.000
143	A	154	GLY	0	-0.024	-0.018	41.235	0.004	0.004	0.000	0.000	0.000	0.000
144	A	155	ASP	-1	-0.965	-0.976	42.285	-0.056	-0.056	0.000	0.000	0.000	0.000
145	A	156	ASN	0	-0.093	-0.041	38.076	0.005	0.005	0.000	0.000	0.000	0.000
146	A	157	GLY	0	0.015	0.014	41.691	0.003	0.003	0.000	0.000	0.000	0.000
147	A	158	ASN	0	-0.062	-0.020	40.046	0.002	0.002	0.000	0.000	0.000	0.000
148	A	159	GLU	-1	-0.820	-0.928	43.294	-0.040	-0.040	0.000	0.000	0.000	0.000
149	A	160	TRP	0	0.017	0.003	41.513	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	161	ILE	0	0.010	0.011	38.905	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	162	ALA	0	0.013	0.007	42.684	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	163	LYS	1	0.826	0.898	44.516	0.036	0.036	0.000	0.000	0.000	0.000
153	A	164	LYS	1	0.810	0.899	42.696	0.048	0.048	0.000	0.000	0.000	0.000
154	A	165	LEU	0	-0.015	-0.012	38.780	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.030	-0.008	42.940	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	167	LEU	0	-0.025	-0.016	46.373	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	168	ALA	0	0.028	0.012	42.150	0.000	0.000	0.000	0.000	0.000	0.000
158	A	169	ALA	0	0.011	0.013	44.201	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	170	ALA	0	-0.042	-0.031	45.003	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	171	ARG	1	0.734	0.845	43.504	0.068	0.068	0.000	0.000	0.000	0.000
161	A	172	GLU	-1	-0.868	-0.917	41.442	-0.080	-0.080	0.000	0.000	0.000	0.000
162	A	173	GLY	0	-0.011	-0.015	44.852	0.000	0.000	0.000	0.000	0.000	0.000
163	A	174	HIS	0	-0.040	-0.006	39.910	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	175	ARG	1	0.889	0.934	45.312	0.063	0.063	0.000	0.000	0.000	0.000
165	A	176	GLU	-1	-0.852	-0.918	44.844	-0.076	-0.076	0.000	0.000	0.000	0.000
166	A	177	ALA	0	-0.102	-0.056	43.021	0.002	0.002	0.000	0.000	0.000	0.000
167	A	178	VAL	0	0.049	0.036	45.063	0.001	0.001	0.000	0.000	0.000	0.000
168	A	179	GLU	-1	-0.849	-0.939	48.302	-0.056	-0.056	0.000	0.000	0.000	0.000
169	A	180	ARG	1	0.775	0.866	42.550	0.077	0.077	0.000	0.000	0.000	0.000
170	A	181	ALA	0	0.064	0.029	46.466	0.001	0.001	0.000	0.000	0.000	0.000
171	A	182	ILE	0	0.009	0.005	48.133	0.003	0.003	0.000	0.000	0.000	0.000
172	A	183	LYS	1	0.874	0.943	47.996	0.057	0.057	0.000	0.000	0.000	0.000
173	A	184	ALA	0	-0.072	-0.040	47.725	0.001	0.001	0.000	0.000	0.000	0.000
174	A	185	GLY	0	0.006	0.021	49.720	0.001	0.001	0.000	0.000	0.000	0.000
175	A	186	ALA	0	-0.037	-0.008	49.050	0.002	0.002	0.000	0.000	0.000	0.000
176	A	187	ASP	-1	-0.828	-0.913	51.015	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	188	VAL	0	0.027	-0.002	52.774	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	189	ASN	0	-0.030	-0.016	54.886	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	190	THR	0	0.011	0.023	50.274	0.002	0.002	0.000	0.000	0.000	0.000
180	A	191	ALA	0	-0.007	-0.001	52.931	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	192	ASP	-1	-0.798	-0.901	48.532	-0.042	-0.042	0.000	0.000	0.000	0.000
182	A	193	GLU	-1	-0.880	-0.938	46.846	-0.037	-0.037	0.000	0.000	0.000	0.000
183	A	194	THR	0	-0.059	-0.026	50.479	0.002	0.002	0.000	0.000	0.000	0.000
184	A	195	GLY	0	0.029	0.007	52.979	0.002	0.002	0.000	0.000	0.000	0.000
185	A	196	PHE	0	-0.094	-0.040	51.272	0.001	0.001	0.000	0.000	0.000	0.000
186	A	197	THR	0	0.047	0.002	52.473	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	198	PRO	0	0.041	0.001	51.027	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	199	LEU	0	0.005	0.000	52.658	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	200	HIS	0	-0.005	0.011	54.561	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	201	LEU	0	0.000	-0.008	48.577	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	202	ALA	0	-0.017	-0.002	51.676	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	203	ALA	0	-0.025	-0.022	53.191	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	204	TRP	0	-0.052	-0.014	50.232	0.002	0.002	0.000	0.000	0.000	0.000
194	A	205	GLU	-1	-0.798	-0.883	48.071	-0.061	-0.061	0.000	0.000	0.000	0.000
195	A	206	GLY	0	0.007	0.004	51.812	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	207	HIS	0	-0.022	0.000	47.655	0.001	0.001	0.000	0.000	0.000	0.000
197	A	208	LEU	0	0.080	0.020	52.669	0.001	0.001	0.000	0.000	0.000	0.000
198	A	209	GLY	0	-0.001	0.006	53.577	0.001	0.001	0.000	0.000	0.000	0.000
199	A	210	ILE	0	0.026	0.011	49.505	0.000	0.000	0.000	0.000	0.000	0.000
200	A	211	VAL	0	-0.015	0.008	54.004	0.002	0.002	0.000	0.000	0.000	0.000
201	A	212	GLU	-1	-0.856	-0.947	57.230	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	213	VAL	0	-0.041	-0.013	53.926	0.002	0.002	0.000	0.000	0.000	0.000
203	A	214	LEU	0	-0.007	-0.012	54.041	0.001	0.001	0.000	0.000	0.000	0.000
204	A	215	LEU	0	-0.027	-0.002	56.790	0.002	0.002	0.000	0.000	0.000	0.000
205	A	216	LYS	1	0.879	0.941	59.827	0.043	0.043	0.000	0.000	0.000	0.000
206	A	217	ASN	0	-0.061	-0.038	56.463	0.000	0.000	0.000	0.000	0.000	0.000
207	A	218	GLY	0	-0.013	0.007	59.799	0.001	0.001	0.000	0.000	0.000	0.000
208	A	219	ALA	0	-0.015	0.000	58.225	0.001	0.001	0.000	0.000	0.000	0.000
209	A	220	ASP	-1	-0.883	-0.957	60.195	-0.029	-0.029	0.000	0.000	0.000	0.000
210	A	221	VAL	0	0.032	0.009	61.430	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	222	ASN	0	-0.131	-0.060	63.342	0.000	0.000	0.000	0.000	0.000	0.000
212	A	223	ALA	0	0.042	0.040	60.242	0.001	0.001	0.000	0.000	0.000	0.000
213	A	224	ASN	0	-0.041	-0.039	61.394	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	225	ASP	-1	-0.767	-0.872	56.614	-0.032	-0.032	0.000	0.000	0.000	0.000
215	A	226	GLU	-1	-0.810	-0.900	56.143	-0.023	-0.023	0.000	0.000	0.000	0.000
216	A	227	ARG	1	0.683	0.815	57.593	0.027	0.027	0.000	0.000	0.000	0.000
217	A	228	GLY	0	-0.003	0.006	60.604	0.001	0.001	0.000	0.000	0.000	0.000
218	A	229	HIS	1	0.846	0.919	58.700	0.031	0.031	0.000	0.000	0.000	0.000
219	A	230	THR	0	0.043	0.021	60.222	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	231	PRO	0	0.025	-0.002	58.680	0.000	0.000	0.000	0.000	0.000	0.000
221	A	232	LEU	0	0.000	0.007	60.077	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	233	HIS	0	-0.031	-0.001	61.575	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	234	LEU	0	-0.004	-0.010	55.732	0.000	0.000	0.000	0.000	0.000	0.000
224	A	235	ALA	0	0.015	0.018	58.689	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	236	ALA	0	-0.007	-0.016	60.286	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	237	TYR	0	-0.014	0.002	56.929	0.001	0.001	0.000	0.000	0.000	0.000
227	A	238	THR	0	0.019	-0.005	54.830	0.001	0.001	0.000	0.000	0.000	0.000
228	A	239	GLY	0	0.017	0.017	57.994	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	240	HIS	0	0.006	0.019	54.515	0.001	0.001	0.000	0.000	0.000	0.000
230	A	241	LEU	0	0.030	0.011	59.711	0.001	0.001	0.000	0.000	0.000	0.000
231	A	242	GLU	-1	-0.937	-0.980	59.773	-0.046	-0.046	0.000	0.000	0.000	0.000
232	A	243	ILE	0	-0.032	-0.005	56.534	0.000	0.000	0.000	0.000	0.000	0.000
233	A	244	VAL	0	0.011	0.003	61.069	0.001	0.001	0.000	0.000	0.000	0.000
234	A	245	GLU	-1	-0.888	-0.943	64.193	-0.033	-0.033	0.000	0.000	0.000	0.000
235	A	246	VAL	0	-0.018	-0.009	61.784	0.001	0.001	0.000	0.000	0.000	0.000
236	A	247	LEU	0	0.003	0.000	60.777	0.001	0.001	0.000	0.000	0.000	0.000
237	A	248	LEU	0	-0.004	-0.007	64.689	0.001	0.001	0.000	0.000	0.000	0.000
238	A	249	LYS	1	0.917	0.975	67.389	0.036	0.036	0.000	0.000	0.000	0.000
239	A	250	ASN	0	-0.080	-0.059	65.638	0.001	0.001	0.000	0.000	0.000	0.000
240	A	251	GLY	0	-0.021	0.012	68.452	0.001	0.001	0.000	0.000	0.000	0.000
241	A	252	ALA	0	0.019	0.019	66.056	0.001	0.001	0.000	0.000	0.000	0.000
242	A	253	GLY	0	0.001	-0.013	67.886	0.001	0.001	0.000	0.000	0.000	0.000
243	A	254	VAL	0	0.038	0.014	68.225	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	255	ASN	0	-0.014	-0.017	70.240	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	256	ALA	0	-0.021	0.008	67.681	0.001	0.001	0.000	0.000	0.000	0.000
246	A	257	THR	0	-0.009	-0.004	67.730	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	258	ASP	-1	-0.781	-0.862	63.542	-0.026	-0.026	0.000	0.000	0.000	0.000
248	A	259	VAL	0	-0.013	-0.023	63.221	0.001	0.001	0.000	0.000	0.000	0.000
249	A	260	ILE	0	-0.067	-0.035	63.890	0.001	0.001	0.000	0.000	0.000	0.000
250	A	261	GLY	0	0.014	0.002	67.041	0.000	0.000	0.000	0.000	0.000	0.000
251	A	262	THR	0	0.023	-0.002	64.777	0.000	0.000	0.000	0.000	0.000	0.000
252	A	263	ALA	0	0.032	0.015	66.665	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	264	PRO	0	0.050	0.009	65.818	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	265	LEU	0	0.020	0.009	66.832	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	266	HIS	0	-0.062	-0.044	66.760	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	267	LEU	0	0.012	0.000	61.875	0.000	0.000	0.000	0.000	0.000	0.000
257	A	268	ALA	0	-0.014	-0.003	64.495	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	269	ALA	0	-0.016	-0.024	66.142	0.000	0.000	0.000	0.000	0.000	0.000
259	A	270	MET	0	-0.057	-0.016	63.891	0.000	0.000	0.000	0.000	0.000	0.000
260	A	271	TRP	0	-0.043	-0.029	59.857	0.000	0.000	0.000	0.000	0.000	0.000
261	A	272	GLY	0	0.028	0.044	63.496	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	273	HIS	0	0.006	0.004	60.649	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	274	LEU	0	0.024	-0.007	65.782	0.001	0.001	0.000	0.000	0.000	0.000
264	A	275	GLU	-1	-0.903	-0.956	66.696	-0.037	-0.037	0.000	0.000	0.000	0.000
265	A	276	ILE	0	-0.017	-0.002	62.876	0.000	0.000	0.000	0.000	0.000	0.000
266	A	277	VAL	0	0.004	-0.005	67.494	0.001	0.001	0.000	0.000	0.000	0.000
267	A	278	GLU	-1	-0.923	-0.956	70.415	-0.029	-0.029	0.000	0.000	0.000	0.000
268	A	279	VAL	0	-0.002	-0.004	68.108	0.001	0.001	0.000	0.000	0.000	0.000
269	A	280	LEU	0	-0.007	-0.006	67.575	0.001	0.001	0.000	0.000	0.000	0.000
270	A	281	LEU	0	-0.029	-0.015	71.569	0.001	0.001	0.000	0.000	0.000	0.000
271	A	282	LYS	1	0.828	0.941	71.915	0.032	0.032	0.000	0.000	0.000	0.000
272	A	283	HIS	0	-0.082	-0.057	71.089	0.000	0.000	0.000	0.000	0.000	0.000
273	A	284	GLY	0	-0.026	0.008	75.096	0.001	0.001	0.000	0.000	0.000	0.000
274	A	285	ALA	0	-0.010	-0.006	73.631	0.000	0.000	0.000	0.000	0.000	0.000
275	A	286	ASP	-1	-0.923	-0.969	75.665	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	287	VAL	0	0.045	0.005	76.040	0.000	0.000	0.000	0.000	0.000	0.000
277	A	288	ASN	0	-0.097	-0.045	76.952	0.000	0.000	0.000	0.000	0.000	0.000
278	A	289	ALA	0	0.012	0.029	73.922	0.001	0.001	0.000	0.000	0.000	0.000
279	A	290	GLN	0	-0.037	-0.029	73.965	0.000	0.000	0.000	0.000	0.000	0.000
280	A	291	ASP	-1	-0.735	-0.842	69.200	-0.022	-0.022	0.000	0.000	0.000	0.000
281	A	292	LYS	1	0.804	0.882	69.187	0.021	0.021	0.000	0.000	0.000	0.000
282	A	293	PHE	0	-0.105	-0.046	66.240	0.001	0.001	0.000	0.000	0.000	0.000
283	A	294	GLY	0	-0.047	0.001	72.120	0.000	0.000	0.000	0.000	0.000	0.000
284	A	295	LYS	1	0.877	0.947	69.668	0.024	0.024	0.000	0.000	0.000	0.000
285	A	296	THR	0	0.032	0.010	72.899	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	297	PRO	0	0.029	-0.014	71.591	0.000	0.000	0.000	0.000	0.000	0.000
287	A	298	PHE	0	-0.008	0.000	72.537	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	299	ASP	-1	-0.867	-0.946	74.379	-0.022	-0.022	0.000	0.000	0.000	0.000
289	A	300	LEU	0	-0.074	-0.024	68.008	0.000	0.000	0.000	0.000	0.000	0.000
290	A	301	ALA	0	0.020	0.014	69.411	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	302	ILE	0	-0.020	-0.001	70.942	0.000	0.000	0.000	0.000	0.000	0.000
292	A	303	ASP	-1	-0.976	-0.989	69.832	-0.025	-0.025	0.000	0.000	0.000	0.000
293	A	304	ASN	0	-0.049	-0.010	64.145	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	305	GLY	0	-0.006	0.005	66.930	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	306	ASN	0	-0.081	-0.051	67.509	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	307	GLU	-1	-0.865	-0.939	69.765	-0.024	-0.024	0.000	0.000	0.000	0.000
297	A	308	ASP	-1	-0.857	-0.932	70.435	-0.031	-0.031	0.000	0.000	0.000	0.000
298	A	309	ILE	0	0.010	0.011	69.092	0.001	0.001	0.000	0.000	0.000	0.000
299	A	310	ALA	0	0.024	0.017	72.539	0.001	0.001	0.000	0.000	0.000	0.000
300	A	311	GLU	-1	-0.844	-0.929	75.218	-0.024	-0.024	0.000	0.000	0.000	0.000
301	A	312	VAL	0	-0.050	-0.023	74.421	0.001	0.001	0.000	0.000	0.000	0.000
302	A	313	LEU	0	0.008	0.005	73.750	0.001	0.001	0.000	0.000	0.000	0.000
303	A	314	GLN	0	-0.046	-0.014	77.345	0.001	0.001	0.000	0.000	0.000	0.000
304	A	315	LYS	1	0.793	0.890	78.835	0.025	0.025	0.000	0.000	0.000	0.000
305	A	316	ALA	0	-0.022	0.006	79.244	0.000	0.000	0.000	0.000	0.000	0.000
306	A	317	ALA	0	-0.071	-0.025	80.692	0.001	0.001	0.000	0.000	0.000	0.000

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