FMO DATABASE

FMODB ID: 22V5R

Calculation Name: 3UAU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UAU

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-06-20

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	343
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4990059.994458
FMO2-HF: Nuclear repulsion	4852407.899048
FMO2-HF: Total energy	-137652.09541
FMO2-MP2: Total energy	-138055.42526

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:17:MET)

Summations of interaction energy for fragment #1(A:17:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.127	-1.978	-0.017	-1.021	-1.11	0.004

Interaction energy analysis for fragmet #1(A:17:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.002

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	19	GLY	0	0.029	-0.001	3.870	-0.427	1.722	-0.017	-1.021	-1.110	0.004
4	A	20	ASN	0	-0.051	-0.027	5.396	-0.122	-0.122	0.000	0.000	0.000	0.000
5	A	21	SER	0	-0.015	-0.010	7.557	0.020	0.020	0.000	0.000	0.000	0.000
6	A	22	ILE	0	-0.036	-0.017	8.930	0.282	0.282	0.000	0.000	0.000	0.000
7	A	23	ASP	-1	-0.795	-0.866	12.169	-0.726	-0.726	0.000	0.000	0.000	0.000
8	A	24	GLU	-1	-0.899	-0.967	14.083	-0.604	-0.604	0.000	0.000	0.000	0.000
9	A	25	LYS	1	0.766	0.871	16.676	0.490	0.490	0.000	0.000	0.000	0.000
10	A	26	THR	0	0.018	-0.013	16.776	0.050	0.050	0.000	0.000	0.000	0.000
11	A	27	VAL	0	0.001	0.001	15.476	0.026	0.026	0.000	0.000	0.000	0.000
12	A	28	LYS	1	0.792	0.893	18.488	0.451	0.451	0.000	0.000	0.000	0.000
13	A	29	LYN	0	-0.014	-0.005	21.636	0.033	0.033	0.000	0.000	0.000	0.000
14	A	30	TYR	0	0.095	0.030	20.345	0.025	0.025	0.000	0.000	0.000	0.000
15	A	31	GLU	-1	-0.805	-0.895	22.435	-0.374	-0.374	0.000	0.000	0.000	0.000
16	A	32	ASN	0	-0.069	-0.027	24.104	0.049	0.049	0.000	0.000	0.000	0.000
17	A	33	GLN	0	0.056	0.026	26.144	0.024	0.024	0.000	0.000	0.000	0.000
18	A	34	LEU	0	-0.018	0.016	24.349	0.023	0.023	0.000	0.000	0.000	0.000
19	A	35	ASN	0	-0.025	-0.035	27.368	0.017	0.017	0.000	0.000	0.000	0.000
20	A	36	GLN	0	0.026	0.004	29.734	0.030	0.030	0.000	0.000	0.000	0.000
21	A	37	THR	0	0.028	0.012	30.232	0.020	0.020	0.000	0.000	0.000	0.000
22	A	38	VAL	0	-0.018	-0.008	30.350	0.015	0.015	0.000	0.000	0.000	0.000
23	A	39	LYS	1	0.776	0.868	31.905	0.265	0.265	0.000	0.000	0.000	0.000
24	A	40	GLN	0	-0.024	-0.010	35.321	0.004	0.004	0.000	0.000	0.000	0.000
25	A	41	GLU	-1	-0.821	-0.915	35.616	-0.176	-0.176	0.000	0.000	0.000	0.000
26	A	42	ILE	0	-0.027	-0.018	36.126	0.010	0.010	0.000	0.000	0.000	0.000
27	A	43	ALA	0	-0.021	0.020	38.808	0.011	0.011	0.000	0.000	0.000	0.000
28	A	44	SER	0	-0.071	-0.027	40.406	0.013	0.013	0.000	0.000	0.000	0.000
29	A	45	LEU	0	0.009	-0.002	39.184	0.008	0.008	0.000	0.000	0.000	0.000
30	A	46	SER	0	-0.079	-0.060	42.610	0.008	0.008	0.000	0.000	0.000	0.000
31	A	47	GLN	0	-0.050	-0.029	44.814	0.006	0.006	0.000	0.000	0.000	0.000
32	A	48	ASP	-1	-0.921	-0.952	47.107	-0.106	-0.106	0.000	0.000	0.000	0.000
33	A	49	SER	0	-0.068	-0.033	46.359	0.006	0.006	0.000	0.000	0.000	0.000
34	A	50	GLY	0	-0.004	0.001	49.082	0.003	0.003	0.000	0.000	0.000	0.000
35	A	51	ILE	0	-0.022	-0.009	43.184	0.001	0.001	0.000	0.000	0.000	0.000
36	A	52	LYS	1	0.844	0.904	43.350	0.131	0.131	0.000	0.000	0.000	0.000
37	A	53	ILE	0	0.008	-0.001	37.432	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	54	GLU	-1	-0.887	-0.921	38.754	-0.138	-0.138	0.000	0.000	0.000	0.000
39	A	55	PHE	0	0.043	-0.001	30.320	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	56	SER	0	-0.010	0.009	31.395	0.009	0.009	0.000	0.000	0.000	0.000
41	A	57	ASP	-1	-0.818	-0.884	29.087	-0.277	-0.277	0.000	0.000	0.000	0.000
42	A	58	PHE	0	0.039	0.012	25.034	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	59	LYS	1	0.769	0.887	22.999	0.362	0.362	0.000	0.000	0.000	0.000
44	A	60	CYS	0	0.000	-0.002	18.232	0.008	0.008	0.000	0.000	0.000	0.000
45	A	61	ASN	0	-0.025	-0.019	14.684	0.092	0.092	0.000	0.000	0.000	0.000
46	A	62	ALA	0	0.061	0.030	12.047	0.005	0.005	0.000	0.000	0.000	0.000
47	A	63	ASP	-1	-0.859	-0.907	11.591	-1.141	-1.141	0.000	0.000	0.000	0.000
48	A	64	GLY	0	-0.001	0.000	7.859	-0.070	-0.070	0.000	0.000	0.000	0.000
49	A	65	ASP	-1	-0.799	-0.890	8.596	-2.590	-2.590	0.000	0.000	0.000	0.000
50	A	66	PHE	0	0.006	-0.003	10.978	0.248	0.248	0.000	0.000	0.000	0.000
51	A	67	ILE	0	0.007	0.016	13.615	-0.090	-0.090	0.000	0.000	0.000	0.000
52	A	68	ALA	0	-0.030	-0.013	16.424	0.054	0.054	0.000	0.000	0.000	0.000
53	A	70	LEU	0	0.000	-0.006	21.764	0.017	0.017	0.000	0.000	0.000	0.000
54	A	71	SER	0	-0.015	-0.013	24.602	0.006	0.006	0.000	0.000	0.000	0.000
55	A	72	PRO	0	0.008	0.006	28.264	0.009	0.009	0.000	0.000	0.000	0.000
56	A	73	ASN	0	-0.065	-0.037	30.649	0.011	0.011	0.000	0.000	0.000	0.000
57	A	74	PHE	0	0.040	0.033	33.232	0.002	0.002	0.000	0.000	0.000	0.000
58	A	75	LYS	1	0.870	0.917	35.085	0.142	0.142	0.000	0.000	0.000	0.000
59	A	76	THR	0	0.009	0.008	38.235	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	77	LEU	0	-0.015	-0.002	40.824	0.006	0.006	0.000	0.000	0.000	0.000
61	A	78	ALA	0	0.040	0.027	44.642	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	79	LYS	1	0.878	0.926	47.556	0.090	0.090	0.000	0.000	0.000	0.000
63	A	80	ASP	-1	-0.854	-0.906	51.107	-0.080	-0.080	0.000	0.000	0.000	0.000
64	A	81	ASN	0	-0.044	-0.036	53.673	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	82	ASN	0	-0.095	-0.061	56.713	0.005	0.005	0.000	0.000	0.000	0.000
66	A	83	ASP	-1	-0.862	-0.911	56.313	-0.086	-0.086	0.000	0.000	0.000	0.000
67	A	84	GLU	-1	-0.906	-0.941	53.574	-0.081	-0.081	0.000	0.000	0.000	0.000
68	A	85	TYR	0	-0.043	-0.033	47.820	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	86	GLN	0	-0.047	-0.026	48.844	0.003	0.003	0.000	0.000	0.000	0.000
70	A	87	GLU	-1	-0.810	-0.892	42.009	-0.133	-0.133	0.000	0.000	0.000	0.000
71	A	88	LEU	0	-0.008	-0.001	42.496	0.005	0.005	0.000	0.000	0.000	0.000
72	A	89	PHE	0	0.014	-0.002	36.806	0.001	0.001	0.000	0.000	0.000	0.000
73	A	90	GLN	0	-0.071	-0.047	37.534	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	91	ALA	0	0.005	0.002	32.116	0.000	0.000	0.000	0.000	0.000	0.000
75	A	92	LYS	1	0.844	0.924	30.936	0.171	0.171	0.000	0.000	0.000	0.000
76	A	93	ASN	0	-0.038	-0.046	27.640	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	94	ILE	0	0.011	0.033	27.594	0.004	0.004	0.000	0.000	0.000	0.000
78	A	95	LYS	1	0.782	0.866	22.753	0.311	0.311	0.000	0.000	0.000	0.000
79	A	96	ILE	0	0.026	0.014	22.543	0.018	0.018	0.000	0.000	0.000	0.000
80	A	97	ARG	1	0.787	0.879	13.705	0.816	0.816	0.000	0.000	0.000	0.000
81	A	98	SER	0	0.061	0.025	18.433	0.040	0.040	0.000	0.000	0.000	0.000
82	A	99	ASN	0	0.015	0.009	13.091	0.043	0.043	0.000	0.000	0.000	0.000
83	A	100	GLU	-1	-0.805	-0.847	15.761	-0.512	-0.512	0.000	0.000	0.000	0.000
84	A	101	ILE	0	-0.057	-0.029	16.064	0.049	0.049	0.000	0.000	0.000	0.000
85	A	102	TYR	0	0.013	-0.013	17.045	-0.092	-0.092	0.000	0.000	0.000	0.000
86	A	103	LYS	1	0.835	0.898	12.064	1.447	1.447	0.000	0.000	0.000	0.000
87	A	104	GLY	0	0.005	0.025	17.049	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	105	GLU	-1	-0.803	-0.889	19.439	-0.395	-0.395	0.000	0.000	0.000	0.000
89	A	106	THR	0	-0.017	-0.021	22.065	0.020	0.020	0.000	0.000	0.000	0.000
90	A	107	ASN	0	-0.048	-0.019	24.599	0.015	0.015	0.000	0.000	0.000	0.000
91	A	108	THR	0	0.024	0.013	27.480	0.025	0.025	0.000	0.000	0.000	0.000
92	A	109	SER	0	-0.007	-0.006	28.139	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	110	ILE	0	-0.014	0.022	24.032	0.018	0.018	0.000	0.000	0.000	0.000
94	A	111	SER	0	-0.042	-0.060	28.094	0.004	0.004	0.000	0.000	0.000	0.000
95	A	112	ILE	0	0.068	0.031	26.909	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	113	LYS	1	0.824	0.882	26.169	0.181	0.181	0.000	0.000	0.000	0.000
97	A	114	GLU	-1	-0.882	-0.942	24.147	-0.304	-0.304	0.000	0.000	0.000	0.000
98	A	115	TYR	0	-0.034	-0.041	22.521	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	116	TYR	0	-0.007	-0.013	21.100	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	117	ASN	0	-0.074	-0.047	20.245	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	118	ASP	-1	-0.813	-0.895	17.728	-0.580	-0.580	0.000	0.000	0.000	0.000
102	A	119	LEU	0	-0.007	0.003	16.487	-0.096	-0.096	0.000	0.000	0.000	0.000
103	A	120	PHE	0	-0.004	-0.027	15.352	-0.088	-0.088	0.000	0.000	0.000	0.000
104	A	121	LYS	1	0.721	0.872	14.998	0.562	0.562	0.000	0.000	0.000	0.000
105	A	122	ASN	0	-0.032	-0.016	11.940	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	123	GLN	0	-0.036	-0.016	10.566	-0.454	-0.454	0.000	0.000	0.000	0.000
107	A	124	LYS	1	0.936	0.960	9.283	0.987	0.987	0.000	0.000	0.000	0.000
108	A	125	SER	0	-0.018	0.000	13.660	0.071	0.071	0.000	0.000	0.000	0.000
109	A	126	ILE	0	-0.011	0.019	14.675	-0.123	-0.123	0.000	0.000	0.000	0.000
110	A	127	GLN	0	0.012	-0.015	16.390	0.056	0.056	0.000	0.000	0.000	0.000
111	A	128	SER	0	-0.032	-0.024	18.184	-0.055	-0.055	0.000	0.000	0.000	0.000
112	A	129	ASN	0	-0.075	-0.038	19.355	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	130	LEU	0	0.030	0.019	22.486	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	131	VAL	0	-0.015	-0.011	23.721	0.022	0.022	0.000	0.000	0.000	0.000
115	A	132	PHE	0	0.008	0.004	26.738	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	133	GLU	-1	-0.771	-0.869	25.818	-0.267	-0.267	0.000	0.000	0.000	0.000
117	A	134	ASP	-1	-0.839	-0.922	29.328	-0.166	-0.166	0.000	0.000	0.000	0.000
118	A	135	PHE	0	0.000	0.010	32.551	0.005	0.005	0.000	0.000	0.000	0.000
119	A	136	LYS	1	0.813	0.887	34.303	0.126	0.126	0.000	0.000	0.000	0.000
120	A	137	LEU	0	0.049	0.025	38.023	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	138	GLY	0	0.029	0.019	41.280	0.002	0.002	0.000	0.000	0.000	0.000
122	A	139	GLU	-1	-0.874	-0.945	44.066	-0.083	-0.083	0.000	0.000	0.000	0.000
123	A	140	LYS	1	0.894	0.952	47.416	0.089	0.089	0.000	0.000	0.000	0.000
124	A	141	VAL	0	0.101	0.060	44.525	0.003	0.003	0.000	0.000	0.000	0.000
125	A	142	VAL	0	-0.028	-0.017	44.902	0.003	0.003	0.000	0.000	0.000	0.000
126	A	143	SER	0	-0.052	-0.032	47.503	0.006	0.006	0.000	0.000	0.000	0.000
127	A	144	ASP	-1	-0.877	-0.938	49.675	-0.082	-0.082	0.000	0.000	0.000	0.000
128	A	145	ILE	0	-0.038	-0.025	45.788	0.003	0.003	0.000	0.000	0.000	0.000
129	A	146	ASN	0	-0.042	-0.047	49.678	0.004	0.004	0.000	0.000	0.000	0.000
130	A	147	ALA	0	-0.044	-0.018	51.833	0.004	0.004	0.000	0.000	0.000	0.000
131	A	148	SER	0	-0.035	0.001	51.432	0.004	0.004	0.000	0.000	0.000	0.000
132	A	149	LEU	0	-0.016	-0.004	50.103	0.003	0.003	0.000	0.000	0.000	0.000
133	A	150	PHE	0	0.029	0.022	53.426	0.002	0.002	0.000	0.000	0.000	0.000
134	A	151	GLN	0	-0.017	-0.028	54.731	0.001	0.001	0.000	0.000	0.000	0.000
135	A	152	GLN	0	-0.027	-0.021	57.158	0.004	0.004	0.000	0.000	0.000	0.000
136	A	153	ASP	-1	-0.801	-0.890	55.358	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	154	PRO	0	-0.007	0.003	55.950	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	155	LYS	1	0.910	0.962	52.951	0.034	0.034	0.000	0.000	0.000	0.000
139	A	156	ILE	0	0.024	0.011	51.273	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	157	SER	0	0.001	-0.011	50.902	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	158	SER	0	-0.039	-0.010	51.030	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	159	PHE	0	-0.013	-0.017	43.818	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	160	ILE	0	0.036	0.015	46.410	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	161	ASN	0	0.057	0.057	46.570	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	162	LYS	1	0.790	0.873	43.852	0.059	0.059	0.000	0.000	0.000	0.000
146	A	163	LEU	0	-0.015	-0.004	41.516	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	164	SER	0	-0.002	-0.011	41.646	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	165	SER	0	-0.003	0.007	42.813	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	166	ASP	-1	-0.873	-0.904	38.600	-0.107	-0.107	0.000	0.000	0.000	0.000
150	A	167	SER	0	-0.031	-0.022	35.713	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	168	TYR	0	-0.042	-0.033	33.729	0.005	0.005	0.000	0.000	0.000	0.000
152	A	169	THR	0	-0.018	-0.003	26.889	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	170	LEU	0	-0.002	0.015	30.278	0.006	0.006	0.000	0.000	0.000	0.000
154	A	171	SER	0	-0.012	-0.023	25.565	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	172	PHE	0	0.007	0.009	26.808	0.022	0.022	0.000	0.000	0.000	0.000
156	A	173	ASP	-1	-0.856	-0.922	20.898	-0.421	-0.421	0.000	0.000	0.000	0.000
157	A	174	ASN	0	-0.020	-0.023	22.552	0.014	0.014	0.000	0.000	0.000	0.000
158	A	175	SER	0	-0.011	0.013	19.482	-0.042	-0.042	0.000	0.000	0.000	0.000
159	A	176	ILE	0	0.047	0.023	19.954	0.047	0.047	0.000	0.000	0.000	0.000
160	A	177	ASN	0	-0.003	-0.024	18.390	-0.093	-0.093	0.000	0.000	0.000	0.000
161	A	178	LYS	1	0.842	0.926	19.244	0.322	0.322	0.000	0.000	0.000	0.000
162	A	179	GLN	0	-0.049	-0.037	20.095	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	180	GLU	-1	-0.893	-0.941	22.758	-0.109	-0.109	0.000	0.000	0.000	0.000
164	A	181	ASN	0	-0.026	-0.002	24.944	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	182	ASN	0	0.003	-0.008	26.110	0.011	0.011	0.000	0.000	0.000	0.000
166	A	183	TYR	0	-0.008	-0.021	22.117	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	184	LEU	0	-0.018	0.003	22.779	0.020	0.020	0.000	0.000	0.000	0.000
168	A	185	ASP	-1	-0.826	-0.912	22.991	-0.299	-0.299	0.000	0.000	0.000	0.000
169	A	186	ASN	0	-0.008	-0.007	23.451	0.048	0.048	0.000	0.000	0.000	0.000
170	A	187	LEU	0	0.014	0.020	24.188	-0.030	-0.030	0.000	0.000	0.000	0.000
171	A	188	ASP	-1	-0.781	-0.867	24.897	-0.199	-0.199	0.000	0.000	0.000	0.000
172	A	189	ILE	0	0.029	0.014	27.005	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	190	LYS	1	0.837	0.903	23.792	0.251	0.251	0.000	0.000	0.000	0.000
174	A	191	PHE	0	0.019	0.013	29.602	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	192	TYR	0	-0.018	-0.003	25.849	0.007	0.007	0.000	0.000	0.000	0.000
176	A	193	ASN	0	0.017	-0.006	32.405	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	194	ALA	0	-0.013	-0.001	34.023	0.004	0.004	0.000	0.000	0.000	0.000
178	A	195	LYS	1	0.830	0.889	35.193	0.072	0.072	0.000	0.000	0.000	0.000
179	A	196	LEU	0	0.008	0.012	36.073	0.007	0.007	0.000	0.000	0.000	0.000
180	A	197	ASN	0	0.014	0.004	30.768	-0.018	-0.018	0.000	0.000	0.000	0.000
181	A	198	PHE	0	0.034	0.012	33.445	0.010	0.010	0.000	0.000	0.000	0.000
182	A	199	ASN	0	-0.067	-0.047	27.783	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	200	THR	0	-0.032	-0.020	30.869	0.013	0.013	0.000	0.000	0.000	0.000
184	A	201	ASN	0	0.004	-0.008	26.729	-0.026	-0.026	0.000	0.000	0.000	0.000
185	A	202	LEU	0	0.018	0.017	29.160	0.018	0.018	0.000	0.000	0.000	0.000
186	A	203	ASN	0	-0.022	-0.008	25.781	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	204	ILE	0	0.052	0.016	28.076	0.020	0.020	0.000	0.000	0.000	0.000
188	A	205	ASN	0	-0.026	-0.006	27.035	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	206	LEU	0	0.044	0.037	26.845	0.012	0.012	0.000	0.000	0.000	0.000
190	A	207	LYS	1	0.875	0.919	28.564	0.130	0.130	0.000	0.000	0.000	0.000
191	A	208	GLU	-1	-0.735	-0.840	25.778	-0.238	-0.238	0.000	0.000	0.000	0.000
192	A	209	ASP	-1	-0.905	-0.957	29.202	-0.141	-0.141	0.000	0.000	0.000	0.000
193	A	210	LEU	0	0.001	0.006	30.960	0.005	0.005	0.000	0.000	0.000	0.000
194	A	211	LEU	0	0.011	0.012	25.812	0.000	0.000	0.000	0.000	0.000	0.000
195	A	212	ASN	0	-0.012	-0.013	30.214	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	213	TYR	0	-0.018	-0.002	32.581	0.006	0.006	0.000	0.000	0.000	0.000
197	A	214	LEU	0	0.045	0.033	30.909	0.005	0.005	0.000	0.000	0.000	0.000
198	A	215	ASP	-1	-0.732	-0.831	30.281	-0.222	-0.222	0.000	0.000	0.000	0.000
199	A	216	SER	0	-0.132	-0.065	33.419	0.010	0.010	0.000	0.000	0.000	0.000
200	A	217	LYS	1	0.808	0.893	36.823	0.146	0.146	0.000	0.000	0.000	0.000
201	A	218	GLY	0	0.009	-0.001	36.621	0.002	0.002	0.000	0.000	0.000	0.000
202	A	219	ILE	0	-0.040	-0.007	31.937	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	220	LYS	1	0.767	0.880	30.931	0.206	0.206	0.000	0.000	0.000	0.000
204	A	221	PHE	0	0.083	0.028	23.924	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	222	ASN	0	-0.016	-0.023	28.289	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	223	THR	0	0.007	-0.006	24.365	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	224	GLN	0	-0.051	-0.011	25.211	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	225	THR	-1	-0.813	-0.898	27.773	-0.288	-0.288	0.000	0.000	0.000	0.000
209	A	226	LEU	0	-0.053	-0.026	22.913	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	227	ALA	0	0.029	0.034	26.439	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	228	MET	0	-0.052	-0.023	26.427	0.002	0.002	0.000	0.000	0.000	0.000
212	A	229	ASP	-1	-0.885	-0.941	30.883	-0.200	-0.200	0.000	0.000	0.000	0.000
213	A	230	GLU	-1	-0.811	-0.897	34.179	-0.157	-0.157	0.000	0.000	0.000	0.000
214	A	231	GLN	0	0.003	0.003	37.221	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	232	ALA	0	0.064	0.029	39.940	0.007	0.007	0.000	0.000	0.000	0.000
216	A	233	ILE	0	-0.033	-0.025	42.726	0.006	0.006	0.000	0.000	0.000	0.000
217	A	234	ASN	0	-0.051	-0.056	40.372	0.011	0.011	0.000	0.000	0.000	0.000
218	A	235	GLU	-1	-0.868	-0.914	44.237	-0.126	-0.126	0.000	0.000	0.000	0.000
219	A	236	LEU	0	-0.077	-0.044	46.171	0.005	0.005	0.000	0.000	0.000	0.000
220	A	237	LEU	0	-0.091	-0.036	45.217	0.005	0.005	0.000	0.000	0.000	0.000
221	A	238	ASN	0	-0.015	0.017	43.532	0.004	0.004	0.000	0.000	0.000	0.000
222	A	246	SER	0	0.017	0.013	48.870	0.002	0.002	0.000	0.000	0.000	0.000
223	A	247	ASP	-1	-0.865	-0.939	46.074	-0.106	-0.106	0.000	0.000	0.000	0.000
224	A	248	PHE	0	-0.009	-0.019	42.716	0.000	0.000	0.000	0.000	0.000	0.000
225	A	249	SER	0	0.041	0.025	40.479	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	250	ASN	0	-0.005	-0.018	40.399	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	251	THR	0	-0.040	-0.019	39.713	0.002	0.002	0.000	0.000	0.000	0.000
228	A	252	ILE	0	0.030	0.008	35.842	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	253	GLN	0	0.024	0.011	36.518	0.000	0.000	0.000	0.000	0.000	0.000
230	A	254	LYS	1	0.916	0.971	38.158	0.110	0.110	0.000	0.000	0.000	0.000
231	A	255	TYR	0	-0.052	-0.035	33.868	0.007	0.007	0.000	0.000	0.000	0.000
232	A	256	ILE	0	0.026	0.023	32.833	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	257	ILE	0	-0.003	0.008	32.867	0.011	0.011	0.000	0.000	0.000	0.000
234	A	258	LEU	0	0.025	0.018	32.446	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	259	ASN	0	-0.055	-0.030	28.840	0.017	0.017	0.000	0.000	0.000	0.000
236	A	260	ASN	0	-0.022	-0.036	29.830	0.020	0.020	0.000	0.000	0.000	0.000
237	A	261	PHE	0	0.007	0.011	32.141	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	262	LYS	1	0.864	0.923	30.036	0.110	0.110	0.000	0.000	0.000	0.000
239	A	263	ILE	0	-0.004	0.010	33.579	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	264	ASP	-1	-0.847	-0.899	31.533	-0.090	-0.090	0.000	0.000	0.000	0.000
241	A	265	SER	0	-0.061	-0.035	33.024	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	266	THR	0	-0.014	-0.019	35.013	0.006	0.006	0.000	0.000	0.000	0.000
243	A	267	LEU	0	0.014	0.005	37.175	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	268	LYS	1	0.827	0.902	36.428	0.071	0.071	0.000	0.000	0.000	0.000
245	A	269	THR	0	-0.037	-0.039	41.495	0.000	0.000	0.000	0.000	0.000	0.000
246	A	270	GLU	-1	-0.776	-0.861	44.345	-0.058	-0.058	0.000	0.000	0.000	0.000
247	A	271	GLY	0	0.071	0.048	46.789	0.001	0.001	0.000	0.000	0.000	0.000
248	A	272	VAL	0	-0.068	-0.017	48.588	0.002	0.002	0.000	0.000	0.000	0.000
249	A	273	PHE	0	0.044	0.013	46.266	0.001	0.001	0.000	0.000	0.000	0.000
250	A	274	SER	0	-0.035	-0.020	50.976	0.001	0.001	0.000	0.000	0.000	0.000
251	A	275	SER	0	0.018	-0.001	52.651	0.002	0.002	0.000	0.000	0.000	0.000
252	A	276	TYR	0	0.014	0.017	51.415	0.002	0.002	0.000	0.000	0.000	0.000
253	A	277	ILE	0	0.009	-0.003	49.361	0.001	0.001	0.000	0.000	0.000	0.000
254	A	278	ALA	0	-0.020	0.002	52.689	0.001	0.001	0.000	0.000	0.000	0.000
255	A	279	THR	0	0.053	0.020	55.985	0.000	0.000	0.000	0.000	0.000	0.000
256	A	280	ALA	0	-0.004	0.012	53.737	0.000	0.000	0.000	0.000	0.000	0.000
257	A	281	LYS	1	0.848	0.926	50.241	0.034	0.034	0.000	0.000	0.000	0.000
258	A	282	GLU	-1	-0.893	-0.951	55.715	-0.027	-0.027	0.000	0.000	0.000	0.000
259	A	283	ASN	0	-0.040	-0.031	58.207	0.001	0.001	0.000	0.000	0.000	0.000
260	A	284	LEU	0	-0.009	0.002	53.576	0.000	0.000	0.000	0.000	0.000	0.000
261	A	285	GLN	0	-0.015	-0.015	57.193	0.001	0.001	0.000	0.000	0.000	0.000
262	A	286	THR	0	-0.018	-0.013	59.648	0.001	0.001	0.000	0.000	0.000	0.000
263	A	287	LEU	0	0.015	-0.002	58.662	0.001	0.001	0.000	0.000	0.000	0.000
264	A	288	LYS	1	0.815	0.900	57.843	0.024	0.024	0.000	0.000	0.000	0.000
265	A	289	ALA	0	-0.047	-0.024	60.481	0.001	0.001	0.000	0.000	0.000	0.000
266	A	290	GLN	0	-0.054	-0.022	63.532	0.001	0.001	0.000	0.000	0.000	0.000
267	A	291	SER	0	-0.049	-0.008	60.416	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	292	GLN	0	-0.011	0.003	62.660	0.002	0.002	0.000	0.000	0.000	0.000
269	A	293	ASN	0	-0.063	-0.065	60.863	0.000	0.000	0.000	0.000	0.000	0.000
270	A	294	GLU	-1	-0.902	-0.959	57.325	-0.026	-0.026	0.000	0.000	0.000	0.000
271	A	295	GLU	-1	-0.811	-0.893	56.760	-0.033	-0.033	0.000	0.000	0.000	0.000
272	A	296	GLN	0	0.001	-0.002	56.131	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	297	ALA	0	0.027	0.010	56.877	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	298	LEU	0	0.005	0.011	52.263	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	299	ILE	0	0.008	0.004	51.897	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	300	PHE	0	0.002	0.003	52.405	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	301	ASP	-1	-0.790	-0.876	53.679	-0.025	-0.025	0.000	0.000	0.000	0.000
278	A	302	LYS	1	0.854	0.927	46.551	0.032	0.032	0.000	0.000	0.000	0.000
279	A	303	ALA	0	0.019	0.012	48.794	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	304	LEU	0	0.006	-0.001	49.742	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	305	ALA	0	-0.035	-0.010	48.212	0.000	0.000	0.000	0.000	0.000	0.000
282	A	306	ILE	0	-0.013	-0.008	44.149	0.000	0.000	0.000	0.000	0.000	0.000
283	A	307	LEU	0	0.043	0.028	45.675	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	308	ASN	0	-0.014	-0.008	47.698	0.000	0.000	0.000	0.000	0.000	0.000
285	A	309	ASN	0	-0.012	0.010	42.137	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	310	ILE	0	0.032	0.005	42.482	0.000	0.000	0.000	0.000	0.000	0.000
287	A	311	THR	0	-0.047	-0.042	43.618	0.000	0.000	0.000	0.000	0.000	0.000
288	A	312	GLN	0	-0.036	-0.008	43.312	0.000	0.000	0.000	0.000	0.000	0.000
289	A	313	ASN	0	-0.007	0.003	41.372	0.004	0.004	0.000	0.000	0.000	0.000
290	A	314	ASP	-1	-0.823	-0.920	44.722	-0.042	-0.042	0.000	0.000	0.000	0.000
291	A	315	ASP	-1	-0.883	-0.910	38.458	-0.062	-0.062	0.000	0.000	0.000	0.000
292	A	316	TYR	0	0.045	0.025	41.066	0.002	0.002	0.000	0.000	0.000	0.000
293	A	317	LYS	1	0.826	0.913	37.626	0.036	0.036	0.000	0.000	0.000	0.000
294	A	318	LEU	0	0.031	0.020	38.147	0.006	0.006	0.000	0.000	0.000	0.000
295	A	319	ASN	0	-0.041	-0.035	33.761	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	320	LEU	0	-0.016	-0.002	36.289	0.008	0.008	0.000	0.000	0.000	0.000
297	A	321	ASP	-1	-0.815	-0.908	33.700	-0.095	-0.095	0.000	0.000	0.000	0.000
298	A	322	LEU	0	0.001	0.009	35.939	0.009	0.009	0.000	0.000	0.000	0.000
299	A	323	LYS	1	0.851	0.913	33.806	0.069	0.069	0.000	0.000	0.000	0.000
300	A	324	PHE	0	0.040	0.009	35.576	0.007	0.007	0.000	0.000	0.000	0.000
301	A	325	LYS	1	0.853	0.934	36.680	0.061	0.061	0.000	0.000	0.000	0.000
302	A	326	ASN	0	-0.012	-0.015	34.580	0.000	0.000	0.000	0.000	0.000	0.000
303	A	327	ILE	0	-0.020	-0.009	36.355	0.004	0.004	0.000	0.000	0.000	0.000
304	A	328	PRO	0	0.001	0.000	37.418	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	329	VAL	0	0.048	0.016	36.862	0.006	0.006	0.000	0.000	0.000	0.000
306	A	330	SER	0	-0.025	-0.028	39.452	0.002	0.002	0.000	0.000	0.000	0.000
307	A	331	ASP	-1	-0.890	-0.928	42.038	-0.082	-0.082	0.000	0.000	0.000	0.000
308	A	332	TYR	0	0.000	-0.003	37.843	0.004	0.004	0.000	0.000	0.000	0.000
309	A	333	SER	0	-0.014	-0.006	44.100	0.003	0.003	0.000	0.000	0.000	0.000
310	A	334	THR	0	-0.054	-0.026	46.975	0.003	0.003	0.000	0.000	0.000	0.000
311	A	335	GLN	0	0.012	0.015	44.182	0.006	0.006	0.000	0.000	0.000	0.000
312	A	336	GLY	0	0.054	0.037	47.014	0.003	0.003	0.000	0.000	0.000	0.000
313	A	337	ILE	0	0.032	0.007	45.954	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	338	ASP	-1	-0.850	-0.899	45.552	-0.054	-0.054	0.000	0.000	0.000	0.000
315	A	339	SER	0	-0.020	-0.025	41.659	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	340	ILE	0	-0.021	0.000	40.793	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	341	GLU	-1	-0.867	-0.916	37.949	-0.061	-0.061	0.000	0.000	0.000	0.000
318	A	342	LYS	1	0.848	0.894	37.897	0.056	0.056	0.000	0.000	0.000	0.000
319	A	343	LEU	0	0.049	0.030	39.762	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	344	SER	0	-0.014	-0.004	38.042	0.009	0.009	0.000	0.000	0.000	0.000
321	A	345	ILE	0	0.038	0.016	39.273	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	346	ASN	0	-0.055	-0.038	39.341	0.001	0.001	0.000	0.000	0.000	0.000
323	A	347	ASN	0	-0.033	-0.016	38.811	0.004	0.004	0.000	0.000	0.000	0.000
324	A	348	GLN	0	0.001	0.018	40.176	0.006	0.006	0.000	0.000	0.000	0.000
325	A	349	ASP	-1	-0.819	-0.900	42.220	-0.050	-0.050	0.000	0.000	0.000	0.000
326	A	350	ALA	0	0.022	-0.010	43.485	0.003	0.003	0.000	0.000	0.000	0.000
327	A	351	THR	0	-0.016	-0.007	43.404	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	352	GLU	-1	-0.909	-0.952	45.095	-0.035	-0.035	0.000	0.000	0.000	0.000
329	A	353	ALA	0	0.016	0.002	48.416	0.000	0.000	0.000	0.000	0.000	0.000
330	A	354	LEU	0	-0.012	-0.003	43.852	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	355	LYS	1	0.833	0.889	44.885	0.054	0.054	0.000	0.000	0.000	0.000
332	A	356	ILE	0	0.010	0.028	49.532	0.000	0.000	0.000	0.000	0.000	0.000
333	A	357	ILE	0	-0.014	-0.012	50.044	0.000	0.000	0.000	0.000	0.000	0.000
334	A	358	LEU	0	0.010	0.004	46.303	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	359	PRO	0	0.012	0.000	50.464	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	360	PHE	0	-0.007	0.009	53.152	0.000	0.000	0.000	0.000	0.000	0.000
337	A	361	ILE	0	0.003	-0.004	50.577	0.000	0.000	0.000	0.000	0.000	0.000
338	A	362	MET	0	-0.011	-0.005	49.010	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	363	PHE	0	-0.005	-0.010	52.777	0.000	0.000	0.000	0.000	0.000	0.000
340	A	364	SER	0	-0.002	0.006	56.471	0.001	0.001	0.000	0.000	0.000	0.000
341	A	365	MET	0	-0.032	-0.001	50.218	0.000	0.000	0.000	0.000	0.000	0.000
342	A	366	LEU	0	-0.027	-0.015	52.454	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	367	MET	0	-0.114	-0.054	55.942	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:MET)