FMO DATABASE

FMODB ID: 7G1ZK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4988333.808373
FMO2-HF: Nuclear repulsion	4850684.011905
FMO2-HF: Total energy	-137649.796467
FMO2-MP2: Total energy	-138053.1118

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.
-5.089	-2.134	-0.041	-1.307	-1.608	0.003

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 : -0.002 / 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	0.028	-0.001	3.751	-1.289	1.606	-0.040	-1.303	-1.553	0.003
4	A	20	ASN	0	-0.058	-0.023	5.157	-0.125	-0.065	-0.001	-0.004	-0.055	0.000
5	A	21	SER	0	0.069	0.038	7.528	-0.132	-0.132	0.000	0.000	0.000	0.000
6	A	22	ILE	0	-0.063	-0.024	9.140	0.321	0.321	0.000	0.000	0.000	0.000
7	A	23	ASP	-1	-0.831	-0.879	12.414	-0.837	-0.837	0.000	0.000	0.000	0.000
8	A	24	GLU	-1	-0.867	-0.963	13.878	-0.671	-0.671	0.000	0.000	0.000	0.000
9	A	25	LYS	1	0.804	0.890	16.432	0.562	0.562	0.000	0.000	0.000	0.000
10	A	26	THR	0	-0.022	-0.021	16.908	0.080	0.080	0.000	0.000	0.000	0.000
11	A	27	VAL	0	0.001	-0.004	15.593	0.044	0.044	0.000	0.000	0.000	0.000
12	A	28	LYS	1	0.875	0.954	18.629	0.456	0.456	0.000	0.000	0.000	0.000
13	A	29	LYN	0	-0.005	-0.007	21.668	0.029	0.029	0.000	0.000	0.000	0.000
14	A	30	TYR	0	0.102	0.026	20.425	0.026	0.026	0.000	0.000	0.000	0.000
15	A	31	GLU	-1	-0.841	-0.904	22.803	-0.399	-0.399	0.000	0.000	0.000	0.000
16	A	32	ASN	0	-0.045	-0.017	24.374	0.052	0.052	0.000	0.000	0.000	0.000
17	A	33	GLN	0	0.021	0.015	26.395	0.028	0.028	0.000	0.000	0.000	0.000
18	A	34	LEU	0	0.023	0.013	24.573	0.026	0.026	0.000	0.000	0.000	0.000
19	A	35	ASN	0	-0.032	-0.026	27.494	0.024	0.024	0.000	0.000	0.000	0.000
20	A	36	GLN	0	0.010	-0.001	29.882	0.032	0.032	0.000	0.000	0.000	0.000
21	A	37	THR	0	0.025	0.010	30.316	0.018	0.018	0.000	0.000	0.000	0.000
22	A	38	VAL	0	0.018	0.008	30.424	0.017	0.017	0.000	0.000	0.000	0.000
23	A	39	LYS	1	0.800	0.905	32.278	0.273	0.273	0.000	0.000	0.000	0.000
24	A	40	GLN	0	-0.018	-0.009	35.568	0.006	0.006	0.000	0.000	0.000	0.000
25	A	41	GLU	-1	-0.812	-0.913	35.415	-0.173	-0.173	0.000	0.000	0.000	0.000
26	A	42	ILE	0	-0.042	-0.021	36.293	0.010	0.010	0.000	0.000	0.000	0.000
27	A	43	ALA	0	-0.022	0.013	38.909	0.011	0.011	0.000	0.000	0.000	0.000
28	A	44	SER	0	-0.097	-0.041	40.342	0.013	0.013	0.000	0.000	0.000	0.000
29	A	45	LEU	0	-0.013	-0.016	39.005	0.008	0.008	0.000	0.000	0.000	0.000
30	A	46	SER	0	-0.091	-0.062	42.608	0.008	0.008	0.000	0.000	0.000	0.000
31	A	47	GLN	0	-0.038	-0.010	44.574	0.007	0.007	0.000	0.000	0.000	0.000
32	A	48	ASP	-1	-0.931	-0.971	47.202	-0.108	-0.108	0.000	0.000	0.000	0.000
33	A	49	SER	0	-0.037	-0.001	46.794	0.006	0.006	0.000	0.000	0.000	0.000
34	A	50	GLY	0	-0.054	-0.029	48.908	0.004	0.004	0.000	0.000	0.000	0.000
35	A	51	ILE	0	0.022	0.007	42.987	0.001	0.001	0.000	0.000	0.000	0.000
36	A	52	LYS	1	0.857	0.917	43.693	0.129	0.129	0.000	0.000	0.000	0.000
37	A	53	ILE	0	0.001	-0.014	37.623	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	54	GLU	-1	-0.876	-0.911	38.698	-0.143	-0.143	0.000	0.000	0.000	0.000
39	A	55	PHE	0	0.015	-0.024	30.516	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	56	SER	0	-0.006	0.023	31.883	0.007	0.007	0.000	0.000	0.000	0.000
41	A	57	ASP	-1	-0.825	-0.889	29.298	-0.285	-0.285	0.000	0.000	0.000	0.000
42	A	58	PHE	0	0.021	0.001	25.141	0.000	0.000	0.000	0.000	0.000	0.000
43	A	59	LYS	1	0.766	0.876	23.272	0.380	0.380	0.000	0.000	0.000	0.000
44	A	60	CYS	0	0.006	0.005	18.499	0.013	0.013	0.000	0.000	0.000	0.000
45	A	61	ASN	0	-0.012	0.000	15.209	0.073	0.073	0.000	0.000	0.000	0.000
46	A	62	ALA	0	0.035	0.016	12.347	0.013	0.013	0.000	0.000	0.000	0.000
47	A	63	ASP	-1	-0.863	-0.913	11.854	-1.111	-1.111	0.000	0.000	0.000	0.000
48	A	64	GLY	0	-0.002	0.006	8.383	-0.069	-0.069	0.000	0.000	0.000	0.000
49	A	65	ASP	-1	-0.852	-0.935	8.282	-2.398	-2.398	0.000	0.000	0.000	0.000
50	A	66	PHE	0	-0.021	-0.019	11.112	0.219	0.219	0.000	0.000	0.000	0.000
51	A	67	ILE	0	0.021	0.017	13.830	-0.110	-0.110	0.000	0.000	0.000	0.000
52	A	68	ALA	0	-0.040	-0.013	16.584	0.074	0.074	0.000	0.000	0.000	0.000
53	A	70	LEU	0	-0.010	-0.019	22.020	0.023	0.023	0.000	0.000	0.000	0.000
54	A	71	SER	0	-0.028	-0.020	24.672	0.010	0.010	0.000	0.000	0.000	0.000
55	A	72	PRO	0	-0.003	-0.001	28.413	0.008	0.008	0.000	0.000	0.000	0.000
56	A	73	ASN	0	-0.076	-0.056	30.898	0.010	0.010	0.000	0.000	0.000	0.000
57	A	74	PHE	0	0.047	0.039	33.606	0.003	0.003	0.000	0.000	0.000	0.000
58	A	75	LYS	1	0.881	0.911	35.469	0.142	0.142	0.000	0.000	0.000	0.000
59	A	76	THR	0	-0.008	0.000	38.336	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	77	LEU	0	-0.019	-0.012	40.976	0.006	0.006	0.000	0.000	0.000	0.000
61	A	78	ALA	0	0.069	0.046	44.828	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	79	LYS	1	0.853	0.898	47.389	0.089	0.089	0.000	0.000	0.000	0.000
63	A	80	ASP	-1	-0.884	-0.927	51.051	-0.077	-0.077	0.000	0.000	0.000	0.000
64	A	81	ASN	0	-0.050	-0.027	53.776	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	82	ASN	0	-0.109	-0.058	56.914	0.003	0.003	0.000	0.000	0.000	0.000
66	A	83	ASP	-1	-0.816	-0.902	56.054	-0.085	-0.085	0.000	0.000	0.000	0.000
67	A	84	GLU	-1	-0.923	-0.942	53.700	-0.080	-0.080	0.000	0.000	0.000	0.000
68	A	85	TYR	0	-0.042	-0.033	47.885	0.000	0.000	0.000	0.000	0.000	0.000
69	A	86	GLN	0	-0.016	0.006	48.726	0.001	0.001	0.000	0.000	0.000	0.000
70	A	87	GLU	-1	-0.820	-0.897	42.119	-0.131	-0.131	0.000	0.000	0.000	0.000
71	A	88	LEU	0	-0.010	0.002	42.745	0.005	0.005	0.000	0.000	0.000	0.000
72	A	89	PHE	0	0.012	-0.011	36.740	0.002	0.002	0.000	0.000	0.000	0.000
73	A	90	GLN	0	-0.079	-0.056	37.527	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	91	ALA	0	0.019	0.017	32.087	0.001	0.001	0.000	0.000	0.000	0.000
75	A	92	LYS	1	0.832	0.923	31.167	0.170	0.170	0.000	0.000	0.000	0.000
76	A	93	ASN	0	-0.017	-0.041	27.729	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	94	ILE	0	-0.003	0.014	27.503	0.011	0.011	0.000	0.000	0.000	0.000
78	A	95	LYS	1	0.809	0.891	22.482	0.301	0.301	0.000	0.000	0.000	0.000
79	A	96	ILE	0	0.031	0.005	22.470	0.021	0.021	0.000	0.000	0.000	0.000
80	A	97	ARG	1	0.790	0.883	13.921	0.746	0.746	0.000	0.000	0.000	0.000
81	A	98	SER	0	0.052	0.008	18.166	0.043	0.043	0.000	0.000	0.000	0.000
82	A	99	ASN	0	0.031	0.026	12.658	0.025	0.025	0.000	0.000	0.000	0.000
83	A	100	GLU	-1	-0.862	-0.882	15.338	-0.507	-0.507	0.000	0.000	0.000	0.000
84	A	101	ILE	0	-0.034	-0.026	15.748	0.033	0.033	0.000	0.000	0.000	0.000
85	A	102	TYR	0	0.001	-0.009	16.704	-0.077	-0.077	0.000	0.000	0.000	0.000
86	A	103	LYS	1	0.829	0.904	11.691	1.492	1.492	0.000	0.000	0.000	0.000
87	A	104	GLY	0	0.023	0.014	17.140	0.018	0.018	0.000	0.000	0.000	0.000
88	A	105	GLU	-1	-0.777	-0.886	19.445	-0.479	-0.479	0.000	0.000	0.000	0.000
89	A	106	THR	0	-0.025	-0.015	21.947	0.020	0.020	0.000	0.000	0.000	0.000
90	A	107	ASN	0	-0.021	-0.008	24.616	0.018	0.018	0.000	0.000	0.000	0.000
91	A	108	THR	0	-0.014	-0.016	27.314	0.025	0.025	0.000	0.000	0.000	0.000
92	A	109	SER	0	-0.003	0.009	27.986	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	110	ILE	0	-0.010	0.028	23.491	0.016	0.016	0.000	0.000	0.000	0.000
94	A	111	SER	0	-0.080	-0.058	27.719	0.002	0.002	0.000	0.000	0.000	0.000
95	A	112	ILE	0	0.090	0.025	26.756	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	113	LYS	1	0.859	0.916	25.919	0.161	0.161	0.000	0.000	0.000	0.000
97	A	114	GLU	-1	-0.948	-0.988	23.255	-0.308	-0.308	0.000	0.000	0.000	0.000
98	A	115	TYR	0	-0.066	-0.042	22.150	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	116	TYR	0	0.060	0.024	20.987	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	117	ASN	0	-0.052	-0.032	19.659	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	118	ASP	-1	-0.857	-0.929	18.008	-0.540	-0.540	0.000	0.000	0.000	0.000
102	A	119	LEU	0	-0.033	0.001	16.167	-0.088	-0.088	0.000	0.000	0.000	0.000
103	A	120	PHE	0	-0.042	-0.040	14.847	-0.081	-0.081	0.000	0.000	0.000	0.000
104	A	121	LYS	1	0.830	0.930	14.533	0.548	0.548	0.000	0.000	0.000	0.000
105	A	122	ASN	0	-0.034	-0.026	11.253	0.081	0.081	0.000	0.000	0.000	0.000
106	A	123	GLN	0	-0.035	-0.029	9.941	-0.433	-0.433	0.000	0.000	0.000	0.000
107	A	124	LYS	1	0.937	0.965	8.714	0.648	0.648	0.000	0.000	0.000	0.000
108	A	125	SER	0	-0.011	-0.003	13.198	0.065	0.065	0.000	0.000	0.000	0.000
109	A	126	ILE	0	-0.008	0.029	14.743	-0.089	-0.089	0.000	0.000	0.000	0.000
110	A	127	GLN	0	-0.014	-0.029	16.018	0.059	0.059	0.000	0.000	0.000	0.000
111	A	128	SER	0	0.026	0.013	18.003	-0.082	-0.082	0.000	0.000	0.000	0.000
112	A	129	ASN	0	-0.069	-0.026	19.232	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	130	LEU	0	0.012	0.014	22.230	-0.026	-0.026	0.000	0.000	0.000	0.000
114	A	131	VAL	0	-0.013	-0.015	23.715	0.023	0.023	0.000	0.000	0.000	0.000
115	A	132	PHE	0	0.005	-0.002	26.646	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	133	GLU	-1	-0.780	-0.873	26.091	-0.257	-0.257	0.000	0.000	0.000	0.000
117	A	134	ASP	-1	-0.840	-0.915	29.481	-0.164	-0.164	0.000	0.000	0.000	0.000
118	A	135	PHE	0	-0.021	-0.009	32.850	0.005	0.005	0.000	0.000	0.000	0.000
119	A	136	LYS	1	0.871	0.915	34.601	0.121	0.121	0.000	0.000	0.000	0.000
120	A	137	LEU	0	0.037	0.018	38.272	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	138	GLY	0	0.071	0.045	41.396	0.001	0.001	0.000	0.000	0.000	0.000
122	A	139	GLU	-1	-0.891	-0.949	44.395	-0.080	-0.080	0.000	0.000	0.000	0.000
123	A	140	LYS	1	0.925	0.957	47.497	0.086	0.086	0.000	0.000	0.000	0.000
124	A	141	VAL	0	0.069	0.048	44.486	0.003	0.003	0.000	0.000	0.000	0.000
125	A	142	VAL	0	-0.014	-0.005	45.121	0.003	0.003	0.000	0.000	0.000	0.000
126	A	143	SER	0	-0.055	-0.036	47.727	0.005	0.005	0.000	0.000	0.000	0.000
127	A	144	ASP	-1	-0.881	-0.945	49.638	-0.077	-0.077	0.000	0.000	0.000	0.000
128	A	145	ILE	0	-0.038	-0.026	45.750	0.003	0.003	0.000	0.000	0.000	0.000
129	A	146	ASN	0	-0.084	-0.064	49.782	0.004	0.004	0.000	0.000	0.000	0.000
130	A	147	ALA	0	-0.028	-0.015	52.164	0.004	0.004	0.000	0.000	0.000	0.000
131	A	148	SER	0	-0.053	0.001	51.171	0.003	0.003	0.000	0.000	0.000	0.000
132	A	149	LEU	0	-0.023	-0.006	50.953	0.003	0.003	0.000	0.000	0.000	0.000
133	A	150	PHE	0	-0.010	-0.004	53.638	0.001	0.001	0.000	0.000	0.000	0.000
134	A	151	GLN	0	0.003	-0.009	55.009	0.000	0.000	0.000	0.000	0.000	0.000
135	A	152	GLN	0	-0.035	-0.023	57.534	0.003	0.003	0.000	0.000	0.000	0.000
136	A	153	ASP	-1	-0.846	-0.912	56.386	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	154	PRO	0	-0.006	-0.019	55.651	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	155	LYS	1	0.989	1.009	52.993	0.028	0.028	0.000	0.000	0.000	0.000
139	A	156	ILE	0	0.071	0.045	51.164	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	157	SER	0	-0.005	0.006	50.842	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	158	SER	0	-0.036	-0.025	51.116	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	159	PHE	0	-0.028	-0.022	43.957	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	160	ILE	0	0.043	0.010	46.440	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	161	ASN	0	0.038	0.038	46.570	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	162	LYS	1	0.810	0.890	44.060	0.051	0.051	0.000	0.000	0.000	0.000
146	A	163	LEU	0	-0.003	0.001	41.566	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	164	SER	0	-0.006	-0.016	41.796	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	165	SER	0	-0.016	0.010	43.165	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	166	ASP	-1	-0.905	-0.919	38.829	-0.101	-0.101	0.000	0.000	0.000	0.000
150	A	167	SER	0	-0.021	-0.014	35.633	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	168	TYR	0	-0.055	-0.045	34.012	0.005	0.005	0.000	0.000	0.000	0.000
152	A	169	THR	0	-0.030	-0.003	27.273	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	170	LEU	0	-0.019	-0.003	30.616	0.009	0.009	0.000	0.000	0.000	0.000
154	A	171	SER	0	-0.034	-0.030	25.551	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	172	PHE	0	0.017	0.006	26.901	0.021	0.021	0.000	0.000	0.000	0.000
156	A	173	ASP	-1	-0.865	-0.916	20.720	-0.373	-0.373	0.000	0.000	0.000	0.000
157	A	174	ASN	0	-0.020	-0.026	22.683	0.009	0.009	0.000	0.000	0.000	0.000
158	A	175	SER	0	0.026	0.020	19.131	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	176	ILE	0	0.044	0.030	19.643	0.045	0.045	0.000	0.000	0.000	0.000
160	A	177	ASN	0	-0.019	-0.020	17.999	-0.063	-0.063	0.000	0.000	0.000	0.000
161	A	178	LYS	1	0.885	0.944	18.561	0.268	0.268	0.000	0.000	0.000	0.000
162	A	179	GLN	0	-0.073	-0.043	19.864	0.009	0.009	0.000	0.000	0.000	0.000
163	A	180	GLU	-1	-0.858	-0.918	22.402	-0.067	-0.067	0.000	0.000	0.000	0.000
164	A	181	ASN	0	-0.079	-0.039	24.156	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	182	ASN	0	0.002	-0.016	25.638	0.002	0.002	0.000	0.000	0.000	0.000
166	A	183	TYR	0	0.010	0.004	21.970	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	184	LEU	0	-0.039	-0.015	22.774	0.017	0.017	0.000	0.000	0.000	0.000
168	A	185	ASP	-1	-0.836	-0.916	22.798	-0.259	-0.259	0.000	0.000	0.000	0.000
169	A	186	ASN	0	-0.031	-0.022	23.089	0.044	0.044	0.000	0.000	0.000	0.000
170	A	187	LEU	0	0.018	0.016	24.167	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	188	ASP	-1	-0.829	-0.907	25.149	-0.156	-0.156	0.000	0.000	0.000	0.000
172	A	189	ILE	0	-0.001	0.001	27.073	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	190	LYS	1	0.923	0.972	24.029	0.215	0.215	0.000	0.000	0.000	0.000
174	A	191	PHE	0	0.018	0.008	29.882	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	192	TYR	0	-0.027	-0.007	26.016	0.008	0.008	0.000	0.000	0.000	0.000
176	A	193	ASN	0	0.030	0.001	32.548	0.000	0.000	0.000	0.000	0.000	0.000
177	A	194	ALA	0	0.011	0.019	33.806	0.005	0.005	0.000	0.000	0.000	0.000
178	A	195	LYS	1	0.841	0.885	35.088	0.063	0.063	0.000	0.000	0.000	0.000
179	A	196	LEU	0	0.005	0.008	36.600	0.006	0.006	0.000	0.000	0.000	0.000
180	A	197	ASN	0	0.012	0.004	30.963	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	198	PHE	0	0.021	0.000	33.726	0.009	0.009	0.000	0.000	0.000	0.000
182	A	199	ASN	0	-0.016	-0.009	27.999	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	200	THR	0	-0.051	-0.032	31.198	0.011	0.011	0.000	0.000	0.000	0.000
184	A	201	ASN	0	-0.005	-0.013	26.648	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	202	LEU	0	-0.017	-0.004	29.274	0.015	0.015	0.000	0.000	0.000	0.000
186	A	203	ASN	0	-0.020	-0.010	25.711	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	204	ILE	0	0.054	0.019	28.638	0.017	0.017	0.000	0.000	0.000	0.000
188	A	205	ASN	0	-0.002	0.003	26.962	0.002	0.002	0.000	0.000	0.000	0.000
189	A	206	LEU	0	0.028	0.045	26.752	0.008	0.008	0.000	0.000	0.000	0.000
190	A	207	LYS	1	0.904	0.947	28.268	0.094	0.094	0.000	0.000	0.000	0.000
191	A	208	GLU	-1	-0.777	-0.884	25.347	-0.198	-0.198	0.000	0.000	0.000	0.000
192	A	209	ASP	-1	-0.885	-0.942	28.803	-0.119	-0.119	0.000	0.000	0.000	0.000
193	A	210	LEU	0	-0.042	-0.012	30.488	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	211	LEU	0	0.015	0.014	25.502	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	212	ASN	0	0.018	0.007	29.744	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	213	TYR	0	-0.016	-0.016	32.103	0.005	0.005	0.000	0.000	0.000	0.000
197	A	214	LEU	0	0.036	0.038	30.534	0.004	0.004	0.000	0.000	0.000	0.000
198	A	215	ASP	-1	-0.721	-0.840	30.180	-0.206	-0.206	0.000	0.000	0.000	0.000
199	A	216	SER	0	-0.097	-0.055	32.994	0.007	0.007	0.000	0.000	0.000	0.000
200	A	217	LYS	1	0.883	0.945	36.263	0.128	0.128	0.000	0.000	0.000	0.000
201	A	218	GLY	0	-0.001	-0.010	35.646	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	219	ILE	0	-0.011	0.008	31.303	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	220	LYS	1	0.793	0.877	30.316	0.198	0.198	0.000	0.000	0.000	0.000
204	A	221	PHE	0	0.079	0.047	23.727	0.000	0.000	0.000	0.000	0.000	0.000
205	A	222	ASN	0	-0.006	-0.022	28.024	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	223	THR	0	0.005	0.004	24.323	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	224	GLN	0	-0.047	-0.010	25.578	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	225	THR	-1	-0.785	-0.888	27.698	-0.305	-0.305	0.000	0.000	0.000	0.000
209	A	226	LEU	0	-0.060	-0.035	23.242	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	227	ALA	0	0.015	0.024	26.826	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	228	MET	0	-0.078	-0.038	26.116	0.006	0.006	0.000	0.000	0.000	0.000
212	A	229	ASP	-1	-0.879	-0.942	30.480	-0.209	-0.209	0.000	0.000	0.000	0.000
213	A	230	GLU	-1	-0.884	-0.926	33.769	-0.153	-0.153	0.000	0.000	0.000	0.000
214	A	231	GLN	0	-0.017	-0.007	36.768	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	232	ALA	0	0.059	0.014	39.608	0.005	0.005	0.000	0.000	0.000	0.000
216	A	233	ILE	0	-0.035	-0.023	42.573	0.006	0.006	0.000	0.000	0.000	0.000
217	A	234	ASN	0	-0.058	-0.058	39.576	0.011	0.011	0.000	0.000	0.000	0.000
218	A	235	GLU	-1	-0.916	-0.939	43.650	-0.123	-0.123	0.000	0.000	0.000	0.000
219	A	236	LEU	0	-0.054	-0.039	45.551	0.006	0.006	0.000	0.000	0.000	0.000
220	A	237	LEU	0	-0.088	-0.031	44.766	0.005	0.005	0.000	0.000	0.000	0.000
221	A	238	ASN	0	0.001	0.020	42.796	0.007	0.007	0.000	0.000	0.000	0.000
222	A	246	SER	0	0.000	0.003	48.562	0.002	0.002	0.000	0.000	0.000	0.000
223	A	247	ASP	-1	-0.864	-0.938	45.605	-0.100	-0.100	0.000	0.000	0.000	0.000
224	A	248	PHE	0	-0.029	-0.034	42.042	0.003	0.003	0.000	0.000	0.000	0.000
225	A	249	SER	0	0.053	0.021	39.957	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	250	ASN	0	0.021	-0.002	40.087	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	251	THR	0	-0.028	-0.011	39.467	0.003	0.003	0.000	0.000	0.000	0.000
228	A	252	ILE	0	0.037	0.015	35.348	0.000	0.000	0.000	0.000	0.000	0.000
229	A	253	GLN	0	0.007	0.003	36.289	0.002	0.002	0.000	0.000	0.000	0.000
230	A	254	LYS	1	0.891	0.965	37.876	0.093	0.093	0.000	0.000	0.000	0.000
231	A	255	TYR	0	-0.049	-0.028	33.375	0.007	0.007	0.000	0.000	0.000	0.000
232	A	256	ILE	0	0.011	0.003	32.720	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	257	ILE	0	-0.020	-0.020	32.674	0.008	0.008	0.000	0.000	0.000	0.000
234	A	258	LEU	0	0.016	0.018	32.209	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	259	ASN	0	-0.051	-0.025	28.931	0.015	0.015	0.000	0.000	0.000	0.000
236	A	260	ASN	0	0.005	-0.024	29.900	0.017	0.017	0.000	0.000	0.000	0.000
237	A	261	PHE	0	0.012	0.026	31.930	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	262	LYS	1	0.875	0.934	30.102	0.075	0.075	0.000	0.000	0.000	0.000
239	A	263	ILE	0	0.003	0.025	33.305	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	264	ASP	-1	-0.844	-0.893	31.971	-0.059	-0.059	0.000	0.000	0.000	0.000
241	A	265	SER	0	-0.061	-0.041	33.354	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	266	THR	0	-0.015	-0.021	35.399	0.006	0.006	0.000	0.000	0.000	0.000
243	A	267	LEU	0	0.021	0.013	37.481	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	268	LYS	1	0.885	0.964	35.699	0.061	0.061	0.000	0.000	0.000	0.000
245	A	269	THR	0	-0.055	-0.066	41.473	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	270	GLU	-1	-0.794	-0.873	44.393	-0.051	-0.051	0.000	0.000	0.000	0.000
247	A	271	GLY	0	0.050	0.049	46.653	0.001	0.001	0.000	0.000	0.000	0.000
248	A	272	VAL	0	-0.062	-0.031	48.586	0.002	0.002	0.000	0.000	0.000	0.000
249	A	273	PHE	0	0.062	0.017	46.337	0.001	0.001	0.000	0.000	0.000	0.000
250	A	274	SER	0	-0.040	-0.026	51.232	0.001	0.001	0.000	0.000	0.000	0.000
251	A	275	SER	0	0.047	0.038	52.728	0.002	0.002	0.000	0.000	0.000	0.000
252	A	276	TYR	0	0.023	0.012	51.869	0.002	0.002	0.000	0.000	0.000	0.000
253	A	277	ILE	0	0.003	0.003	49.829	0.001	0.001	0.000	0.000	0.000	0.000
254	A	278	ALA	0	-0.002	0.012	53.160	0.001	0.001	0.000	0.000	0.000	0.000
255	A	279	THR	0	0.073	0.026	56.447	0.000	0.000	0.000	0.000	0.000	0.000
256	A	280	ALA	0	-0.029	-0.002	54.021	0.000	0.000	0.000	0.000	0.000	0.000
257	A	281	LYS	1	0.884	0.936	50.778	0.023	0.023	0.000	0.000	0.000	0.000
258	A	282	GLU	-1	-0.908	-0.953	56.131	-0.020	-0.020	0.000	0.000	0.000	0.000
259	A	283	ASN	0	-0.036	-0.030	58.339	0.001	0.001	0.000	0.000	0.000	0.000
260	A	284	LEU	0	-0.004	0.025	53.848	0.000	0.000	0.000	0.000	0.000	0.000
261	A	285	GLN	0	-0.007	-0.014	57.637	0.001	0.001	0.000	0.000	0.000	0.000
262	A	286	THR	0	-0.025	-0.014	60.113	0.001	0.001	0.000	0.000	0.000	0.000
263	A	287	LEU	0	-0.002	-0.028	58.916	0.001	0.001	0.000	0.000	0.000	0.000
264	A	288	LYS	1	0.833	0.909	57.952	0.014	0.014	0.000	0.000	0.000	0.000
265	A	289	ALA	0	-0.068	-0.032	60.779	0.001	0.001	0.000	0.000	0.000	0.000
266	A	290	GLN	0	-0.029	-0.016	63.783	0.000	0.000	0.000	0.000	0.000	0.000
267	A	291	SER	0	-0.046	-0.005	60.689	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	292	GLN	0	-0.020	0.011	62.895	0.002	0.002	0.000	0.000	0.000	0.000
269	A	293	ASN	0	-0.007	-0.022	60.986	0.001	0.001	0.000	0.000	0.000	0.000
270	A	294	GLU	-1	-0.906	-0.961	57.573	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	295	GLU	-1	-0.865	-0.922	56.867	-0.022	-0.022	0.000	0.000	0.000	0.000
272	A	296	GLN	0	0.003	-0.029	56.373	0.000	0.000	0.000	0.000	0.000	0.000
273	A	297	ALA	0	0.026	0.016	57.327	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	298	LEU	0	0.011	0.015	52.266	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	299	ILE	0	0.024	0.016	52.439	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	300	PHE	0	0.004	0.014	52.373	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	301	ASP	-1	-0.800	-0.877	53.316	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	302	LYS	1	0.841	0.932	46.680	0.018	0.018	0.000	0.000	0.000	0.000
279	A	303	ALA	0	0.035	0.005	49.403	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	304	LEU	0	-0.028	-0.034	49.785	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	305	ALA	0	-0.056	-0.013	48.411	0.000	0.000	0.000	0.000	0.000	0.000
282	A	306	ILE	0	-0.014	-0.027	44.485	0.001	0.001	0.000	0.000	0.000	0.000
283	A	307	LEU	0	0.066	0.048	45.789	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	308	ASN	0	-0.009	-0.006	47.485	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	309	ASN	0	0.000	0.011	42.480	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	310	ILE	0	0.063	0.027	42.544	0.000	0.000	0.000	0.000	0.000	0.000
287	A	311	THR	0	-0.085	-0.056	43.610	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	312	GLN	0	-0.053	-0.023	43.921	0.001	0.001	0.000	0.000	0.000	0.000
289	A	313	ASN	0	0.010	0.008	41.675	0.003	0.003	0.000	0.000	0.000	0.000
290	A	314	ASP	-1	-0.868	-0.938	45.002	-0.030	-0.030	0.000	0.000	0.000	0.000
291	A	315	ASP	-1	-0.923	-0.955	39.028	-0.044	-0.044	0.000	0.000	0.000	0.000
292	A	316	TYR	0	-0.022	0.001	41.762	0.002	0.002	0.000	0.000	0.000	0.000
293	A	317	LYS	1	0.857	0.924	37.913	0.022	0.022	0.000	0.000	0.000	0.000
294	A	318	LEU	0	0.017	0.021	38.466	0.005	0.005	0.000	0.000	0.000	0.000
295	A	319	ASN	0	-0.065	-0.048	34.195	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	320	LEU	0	0.010	0.008	36.655	0.007	0.007	0.000	0.000	0.000	0.000
297	A	321	ASP	-1	-0.804	-0.904	33.926	-0.062	-0.062	0.000	0.000	0.000	0.000
298	A	322	LEU	0	-0.040	-0.024	36.038	0.007	0.007	0.000	0.000	0.000	0.000
299	A	323	LYS	1	0.895	0.932	33.771	0.041	0.041	0.000	0.000	0.000	0.000
300	A	324	PHE	0	0.036	0.008	35.764	0.004	0.004	0.000	0.000	0.000	0.000
301	A	325	LYS	1	0.868	0.945	36.426	0.044	0.044	0.000	0.000	0.000	0.000
302	A	326	ASN	0	-0.023	-0.022	34.007	0.000	0.000	0.000	0.000	0.000	0.000
303	A	327	ILE	0	-0.003	-0.004	36.289	0.005	0.005	0.000	0.000	0.000	0.000
304	A	328	PRO	0	-0.016	-0.006	37.211	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	329	VAL	0	0.054	0.025	36.669	0.005	0.005	0.000	0.000	0.000	0.000
306	A	330	SER	0	-0.017	-0.021	39.313	0.000	0.000	0.000	0.000	0.000	0.000
307	A	331	ASP	-1	-0.918	-0.951	41.954	-0.066	-0.066	0.000	0.000	0.000	0.000
308	A	332	TYR	0	0.008	0.003	38.142	0.003	0.003	0.000	0.000	0.000	0.000
309	A	333	SER	0	-0.014	-0.006	44.122	0.002	0.002	0.000	0.000	0.000	0.000
310	A	334	THR	0	-0.032	-0.014	47.122	0.003	0.003	0.000	0.000	0.000	0.000
311	A	335	GLN	0	0.020	0.023	44.415	0.005	0.005	0.000	0.000	0.000	0.000
312	A	336	GLY	0	0.064	0.043	46.958	0.003	0.003	0.000	0.000	0.000	0.000
313	A	337	ILE	0	0.072	0.030	45.832	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	338	ASP	-1	-0.854	-0.907	45.594	-0.035	-0.035	0.000	0.000	0.000	0.000
315	A	339	SER	0	-0.077	-0.051	41.786	0.000	0.000	0.000	0.000	0.000	0.000
316	A	340	ILE	0	-0.044	-0.018	40.839	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	341	GLU	-1	-0.894	-0.936	38.005	-0.036	-0.036	0.000	0.000	0.000	0.000
318	A	342	LYS	1	0.844	0.897	38.303	0.031	0.031	0.000	0.000	0.000	0.000
319	A	343	LEU	0	0.012	0.024	39.555	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	344	SER	0	0.019	-0.016	38.327	0.008	0.008	0.000	0.000	0.000	0.000
321	A	345	ILE	0	-0.009	0.008	39.168	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	346	ASN	0	-0.029	-0.032	39.316	0.000	0.000	0.000	0.000	0.000	0.000
323	A	347	ASN	0	-0.040	-0.027	38.933	0.004	0.004	0.000	0.000	0.000	0.000
324	A	348	GLN	0	0.016	0.033	40.218	0.005	0.005	0.000	0.000	0.000	0.000
325	A	349	ASP	-1	-0.828	-0.904	42.164	-0.028	-0.028	0.000	0.000	0.000	0.000
326	A	350	ALA	0	0.018	-0.013	43.608	0.002	0.002	0.000	0.000	0.000	0.000
327	A	351	THR	0	0.006	0.004	43.600	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	352	GLU	-1	-0.891	-0.955	45.219	-0.021	-0.021	0.000	0.000	0.000	0.000
329	A	353	ALA	0	0.020	0.012	48.635	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	354	LEU	0	0.012	0.012	44.015	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	355	LYS	1	0.856	0.915	45.811	0.035	0.035	0.000	0.000	0.000	0.000
332	A	356	ILE	0	0.032	0.035	49.427	0.000	0.000	0.000	0.000	0.000	0.000
333	A	357	ILE	0	-0.018	-0.008	49.799	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	358	LEU	0	-0.017	-0.019	46.068	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	359	PRO	0	0.048	0.025	50.276	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	360	PHE	0	0.030	0.031	52.928	0.000	0.000	0.000	0.000	0.000	0.000
337	A	361	ILE	0	-0.005	-0.001	50.548	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	362	MET	0	-0.031	-0.022	48.650	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	363	PHE	0	-0.017	-0.013	52.570	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	364	SER	0	-0.048	-0.030	56.252	0.000	0.000	0.000	0.000	0.000	0.000
341	A	365	MET	0	-0.044	-0.004	50.069	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	366	LEU	0	-0.010	-0.005	52.252	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	367	MET	0	-0.117	-0.059	55.699	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:17:MET)