FMO DATABASE

FMODB ID: 5JV9Z

Calculation Name: 1W5R-A-Xray372

Preferred Name: Arylamine N-acetyltransferase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1W5R

Chain ID: A

ChEMBL ID: CHEMBL6060

UniProt ID: O86309

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	273
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3754502.344862
FMO2-HF: Nuclear repulsion	3651043.064442
FMO2-HF: Total energy	-103459.28042
FMO2-MP2: Total energy	-103768.61481

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:3:MET)

Summations of interaction energy for fragment #1(A:3: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.
-6.468	4.793	6.532	-5.678	-12.11	-0.019

Interaction energy analysis for fragmet #1(A:3:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.009

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	5	LEU	0	0.004	-0.010	2.432	-0.822	2.812	0.593	-1.651	-2.575	0.004
4	A	6	GLY	0	-0.007	0.009	4.436	0.874	1.033	-0.001	-0.019	-0.139	0.000
5	A	7	GLY	0	0.068	0.045	6.946	0.483	0.483	0.000	0.000	0.000	0.000
6	A	8	TYR	0	-0.017	-0.051	6.278	0.393	0.393	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.044	-0.035	7.885	0.145	0.145	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.020	0.017	10.032	0.125	0.125	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.790	0.900	11.030	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	12	ILE	0	-0.061	-0.040	11.503	0.050	0.050	0.000	0.000	0.000	0.000
11	A	13	GLY	0	-0.009	0.008	13.941	0.016	0.016	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.075	-0.044	12.837	0.023	0.023	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.906	-0.959	13.311	-0.419	-0.419	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.025	-0.006	12.990	0.036	0.036	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.873	0.934	4.618	2.541	2.612	-0.001	-0.003	-0.066	0.000
16	A	18	PRO	0	0.028	0.029	10.278	0.090	0.090	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.939	0.959	11.783	0.067	0.067	0.000	0.000	0.000	0.000
18	A	20	PRO	0	0.034	0.028	11.991	0.044	0.044	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.879	-0.945	13.714	-0.046	-0.046	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.087	0.018	16.873	0.021	0.021	0.000	0.000	0.000	0.000
21	A	23	GLY	0	-0.004	-0.001	19.104	0.015	0.015	0.000	0.000	0.000	0.000
22	A	24	THR	0	0.021	0.007	13.364	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.015	0.009	13.948	0.024	0.024	0.000	0.000	0.000	0.000
24	A	26	HIS	0	-0.013	-0.024	15.902	0.030	0.030	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.019	-0.001	17.022	0.007	0.007	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.036	0.012	10.863	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.016	0.009	14.699	0.032	0.032	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.010	-0.006	16.425	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.009	-0.010	15.488	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	32	HIS	0	0.043	0.021	11.673	0.010	0.010	0.000	0.000	0.000	0.000
31	A	33	ASN	0	-0.024	-0.016	15.341	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.874	0.927	18.945	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.035	-0.003	15.745	-0.035	-0.035	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.043	-0.011	11.934	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	37	PRO	0	0.018	0.023	16.531	0.021	0.021	0.000	0.000	0.000	0.000
36	A	38	PHE	0	-0.023	-0.002	18.446	0.032	0.032	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.741	-0.869	19.395	0.135	0.135	0.000	0.000	0.000	0.000
38	A	40	ASN	0	-0.018	-0.026	19.899	0.020	0.020	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.016	0.008	22.102	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.794	-0.888	18.606	0.182	0.182	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.026	0.012	20.427	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.056	-0.004	23.402	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.040	-0.022	25.011	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.008	0.005	26.157	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	47	ILE	0	-0.072	-0.033	20.117	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	48	PRO	0	-0.010	-0.011	20.243	0.010	0.010	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.013	0.011	15.149	0.008	0.008	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.017	-0.006	16.575	0.003	0.003	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.828	-0.885	10.997	0.428	0.428	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.017	-0.020	10.211	0.032	0.032	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.038	-0.027	7.123	0.117	0.117	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.030	0.003	2.596	-0.372	-0.282	1.359	-0.397	-1.051	0.000
53	A	55	GLU	-1	-0.939	-0.963	4.533	0.530	0.643	-0.001	-0.013	-0.099	0.000
54	A	56	ALA	0	0.021	0.014	6.402	-0.074	-0.074	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.041	-0.021	7.219	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.004	-0.013	3.576	-0.924	0.475	0.797	-0.494	-1.703	-0.001
57	A	59	ALA	0	0.046	0.037	7.276	-0.268	-0.268	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.757	0.865	9.876	-0.378	-0.378	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.008	-0.005	11.191	-0.066	-0.066	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.047	0.000	7.668	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.896	-0.948	9.300	-0.270	-0.270	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.802	0.889	11.762	-0.210	-0.210	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.897	0.954	14.250	0.114	0.114	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.750	0.863	15.449	-0.163	-0.163	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.023	-0.002	15.693	0.022	0.022	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.005	-0.009	15.541	0.019	0.019	0.000	0.000	0.000	0.000
67	A	69	TYR	0	-0.019	-0.026	16.472	-0.036	-0.036	0.000	0.000	0.000	0.000
68	A	70	GLN	0	0.018	-0.004	15.587	0.053	0.053	0.000	0.000	0.000	0.000
69	A	71	TYR	0	0.004	-0.018	13.661	0.033	0.033	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.782	-0.866	11.577	0.413	0.413	0.000	0.000	0.000	0.000
71	A	73	HIS	0	0.001	0.017	10.773	0.189	0.189	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.010	-0.028	11.140	0.143	0.143	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.039	0.033	8.889	0.086	0.086	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.028	-0.010	6.434	0.258	0.258	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.007	-0.009	6.554	0.675	0.675	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.033	0.007	7.824	0.101	0.101	0.000	0.000	0.000	0.000
77	A	79	TYR	0	-0.034	-0.041	2.253	-1.909	-0.741	1.662	-0.716	-2.114	-0.003
78	A	80	VAL	0	0.006	0.010	3.956	0.989	2.129	0.222	-0.432	-0.929	-0.004
79	A	81	LEU	0	-0.047	-0.032	5.302	-0.840	-0.819	-0.001	-0.003	-0.016	0.000
80	A	82	GLU	-1	-0.772	-0.886	5.508	0.683	0.683	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.895	-0.937	2.414	-7.835	-4.431	1.903	-1.924	-3.382	-0.015
82	A	84	LEU	0	-0.098	-0.063	4.847	-1.175	-1.113	0.000	-0.026	-0.036	0.000
83	A	85	GLY	0	-0.015	-0.002	7.910	-0.180	-0.180	0.000	0.000	0.000	0.000
84	A	86	PHE	0	-0.076	-0.033	10.240	-0.072	-0.072	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.817	-0.869	10.752	0.390	0.390	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.007	-0.006	9.218	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.908	-0.947	11.375	0.269	0.269	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.784	0.881	5.822	-0.884	-0.884	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.022	0.025	13.132	-0.043	-0.043	0.000	0.000	0.000	0.000
90	A	92	SER	0	0.016	-0.002	16.409	0.026	0.026	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.035	0.006	18.846	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.867	0.931	22.060	-0.135	-0.135	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.010	0.005	23.949	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.025	-0.018	26.383	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	97	TRP	0	-0.013	-0.011	27.911	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	98	MET	0	-0.030	-0.016	30.403	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.883	0.962	31.647	-0.106	-0.106	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.005	0.003	34.702	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.927	-0.975	37.052	0.072	0.072	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.924	-0.947	38.541	0.066	0.066	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.057	-0.017	35.560	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.006	-0.012	34.822	0.002	0.002	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.008	-0.005	30.119	0.004	0.004	0.000	0.000	0.000	0.000
104	A	106	PRO	0	0.000	0.014	27.995	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.040	0.015	25.750	0.003	0.003	0.000	0.000	0.000	0.000
106	A	108	GLN	0	-0.006	-0.003	21.775	0.012	0.012	0.000	0.000	0.000	0.000
107	A	109	THR	0	-0.027	-0.008	21.459	0.006	0.006	0.000	0.000	0.000	0.000
108	A	110	HIS	0	0.009	0.005	18.524	0.014	0.014	0.000	0.000	0.000	0.000
109	A	111	ASN	0	-0.018	-0.025	12.888	0.036	0.036	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.009	0.019	15.649	0.012	0.012	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.012	0.000	10.768	0.022	0.022	0.000	0.000	0.000	0.000
112	A	114	SER	0	0.058	0.036	14.357	-0.057	-0.057	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.007	-0.008	12.966	0.036	0.036	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.050	0.026	15.091	-0.054	-0.054	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.003	0.000	15.253	0.033	0.033	0.000	0.000	0.000	0.000
116	A	118	PRO	0	0.002	-0.013	14.861	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	119	GLY	0	-0.057	-0.011	17.462	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.022	0.000	21.179	0.003	0.003	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.893	-0.944	22.017	0.081	0.081	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.042	-0.014	23.345	0.003	0.003	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.772	0.840	15.372	-0.267	-0.267	0.000	0.000	0.000	0.000
122	A	124	TYR	0	-0.024	-0.013	18.263	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.016	0.006	17.897	0.034	0.034	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.001	-0.009	14.304	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.724	-0.857	16.078	0.313	0.313	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.009	0.007	13.851	-0.048	-0.048	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.016	0.009	16.411	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	PHE	0	-0.017	-0.021	17.160	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.030	0.022	20.549	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.022	0.000	22.319	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.039	-0.014	25.400	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	134	THR	0	-0.039	-0.004	19.745	0.006	0.006	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.021	0.006	20.715	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.012	-0.024	20.570	0.020	0.020	0.000	0.000	0.000	0.000
135	A	137	SER	0	0.009	0.005	20.934	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	138	PRO	0	0.004	0.027	18.097	0.015	0.015	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.021	-0.010	19.990	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.899	0.942	21.908	-0.069	-0.069	0.000	0.000	0.000	0.000
139	A	141	LEU	0	0.008	0.005	19.968	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.877	-0.946	23.406	0.080	0.080	0.000	0.000	0.000	0.000
141	A	143	ALA	0	-0.034	-0.013	27.099	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.008	-0.008	29.713	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	145	PRO	0	0.007	0.017	30.533	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.016	-0.005	31.100	0.007	0.007	0.000	0.000	0.000	0.000
145	A	147	GLN	0	-0.028	-0.017	26.203	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	148	GLN	0	0.020	0.000	29.412	0.005	0.005	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.007	-0.018	25.229	0.007	0.007	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.821	0.902	21.741	-0.099	-0.099	0.000	0.000	0.000	0.000
149	A	151	HIS	0	0.013	0.037	25.180	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.812	-0.881	28.771	0.082	0.082	0.000	0.000	0.000	0.000
151	A	153	PRO	0	-0.026	0.002	29.184	0.007	0.007	0.000	0.000	0.000	0.000
152	A	154	TYR	0	0.029	0.001	25.459	0.001	0.001	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.855	0.907	29.052	-0.082	-0.082	0.000	0.000	0.000	0.000
154	A	156	LEU	0	0.034	0.048	23.923	0.005	0.005	0.000	0.000	0.000	0.000
155	A	157	THR	0	-0.049	-0.023	28.417	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.955	0.965	28.869	-0.092	-0.092	0.000	0.000	0.000	0.000
157	A	159	HIS	0	-0.036	0.003	30.895	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	160	GLY	0	0.008	0.002	31.529	0.004	0.004	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.772	-0.886	24.979	0.153	0.153	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.873	-0.917	26.454	0.137	0.137	0.000	0.000	0.000	0.000
161	A	163	HIS	0	-0.056	-0.042	25.157	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.004	-0.005	26.902	0.005	0.005	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.016	0.010	23.144	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.001	-0.003	26.852	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.059	0.025	28.311	0.002	0.002	0.000	0.000	0.000	0.000
166	A	168	GLN	0	0.004	-0.001	30.160	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	169	VAL	0	0.052	0.015	31.280	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.896	0.953	33.907	-0.053	-0.053	0.000	0.000	0.000	0.000
169	A	171	GLY	0	-0.021	-0.007	36.977	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.916	-0.951	37.434	0.056	0.056	0.000	0.000	0.000	0.000
171	A	173	TRP	0	-0.087	-0.034	31.305	0.006	0.006	0.000	0.000	0.000	0.000
172	A	174	GLN	0	0.037	0.023	32.337	0.003	0.003	0.000	0.000	0.000	0.000
173	A	175	PRO	0	0.015	0.000	30.706	0.007	0.007	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.019	0.004	25.706	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	TYR	0	0.004	-0.048	20.829	0.002	0.002	0.000	0.000	0.000	0.000
176	A	178	THR	0	-0.020	0.002	26.083	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	179	PHE	0	-0.009	-0.017	21.458	0.011	0.011	0.000	0.000	0.000	0.000
178	A	180	THR	0	0.015	0.028	22.677	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.062	-0.073	20.627	0.018	0.018	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.899	-0.941	20.261	0.182	0.182	0.000	0.000	0.000	0.000
181	A	183	PRO	0	-0.009	-0.003	15.534	0.016	0.016	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.842	0.924	15.275	-0.235	-0.235	0.000	0.000	0.000	0.000
183	A	185	PRO	0	0.023	0.026	13.388	0.043	0.043	0.000	0.000	0.000	0.000
184	A	186	ARG	1	0.964	0.966	7.097	-0.458	-0.458	0.000	0.000	0.000	0.000
185	A	187	ILE	0	0.031	0.016	12.015	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	ASP	-1	-0.846	-0.929	15.149	0.209	0.209	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.067	-0.036	11.799	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.844	-0.922	12.041	0.360	0.360	0.000	0.000	0.000	0.000
189	A	191	VAL	0	-0.022	0.000	15.620	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	192	GLY	0	-0.001	0.001	18.689	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	193	SER	0	0.020	-0.013	16.139	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	194	TRP	0	0.043	0.033	18.210	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	195	TYR	0	-0.024	0.003	20.456	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	196	VAL	0	-0.043	-0.020	20.744	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.013	0.007	20.131	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	198	THR	0	0.006	-0.016	22.234	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	199	HIS	0	0.003	0.016	25.148	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	200	PRO	0	0.030	0.003	27.808	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	GLY	0	-0.021	-0.013	30.704	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.044	-0.035	24.979	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	HIS	0	0.017	0.004	26.806	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	204	PHE	0	-0.009	-0.026	23.441	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	205	VAL	0	0.051	0.049	25.142	0.004	0.004	0.000	0.000	0.000	0.000
204	A	206	THR	0	-0.038	-0.021	27.404	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.047	0.017	29.151	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	208	LEU	0	0.005	0.034	26.409	0.009	0.009	0.000	0.000	0.000	0.000
207	A	209	THR	0	-0.002	-0.013	24.725	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.016	0.003	23.743	0.013	0.013	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.013	-0.003	23.240	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	212	VAL	0	0.028	0.025	20.971	0.014	0.014	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.022	-0.007	22.317	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	214	THR	0	0.021	0.009	22.710	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.829	-0.924	24.398	0.031	0.031	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.907	-0.940	26.540	0.017	0.017	0.000	0.000	0.000	0.000
215	A	217	ALA	0	-0.088	-0.055	28.354	0.000	0.000	0.000	0.000	0.000	0.000
216	A	218	ARG	1	0.781	0.891	24.649	-0.108	-0.108	0.000	0.000	0.000	0.000
217	A	219	TYR	0	-0.033	-0.015	26.909	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	220	ASN	0	0.030	-0.009	26.780	0.022	0.022	0.000	0.000	0.000	0.000
219	A	221	LEU	0	-0.006	0.004	27.951	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.854	0.925	28.075	-0.095	-0.095	0.000	0.000	0.000	0.000
221	A	223	GLY	0	0.007	0.014	30.767	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	224	ARG	1	0.748	0.832	32.656	-0.046	-0.046	0.000	0.000	0.000	0.000
223	A	225	ASN	0	-0.040	-0.015	34.456	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	226	LEU	0	0.005	0.007	30.368	0.007	0.007	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.011	0.009	32.240	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	228	VAL	0	0.006	-0.003	31.583	0.005	0.005	0.000	0.000	0.000	0.000
227	A	229	HIS	0	-0.039	-0.019	31.631	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.991	0.989	31.890	-0.025	-0.025	0.000	0.000	0.000	0.000
229	A	231	SER	0	0.014	0.004	34.152	0.002	0.002	0.000	0.000	0.000	0.000
230	A	232	GLY	0	0.010	0.008	36.046	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	233	ALA	0	-0.025	-0.015	38.040	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	234	THR	0	-0.048	-0.036	36.292	0.005	0.005	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.903	-0.946	36.191	0.026	0.026	0.000	0.000	0.000	0.000
234	A	236	HIS	0	0.026	0.001	36.225	0.006	0.006	0.000	0.000	0.000	0.000
235	A	237	ILE	0	-0.016	0.000	34.726	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	238	ARG	1	0.979	0.996	36.748	-0.033	-0.033	0.000	0.000	0.000	0.000
237	A	239	PHE	0	-0.014	-0.010	33.167	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	240	ASP	-1	-0.872	-0.939	38.333	0.028	0.028	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.094	-0.078	39.101	0.001	0.001	0.000	0.000	0.000	0.000
240	A	242	ALA	0	0.093	0.028	34.774	0.001	0.001	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.022	0.023	34.181	0.002	0.002	0.000	0.000	0.000	0.000
242	A	244	GLN	0	0.062	0.054	34.387	0.002	0.002	0.000	0.000	0.000	0.000
243	A	245	VAL	0	0.011	0.021	31.092	0.000	0.000	0.000	0.000	0.000	0.000
244	A	246	LEU	0	0.027	-0.008	29.696	0.004	0.004	0.000	0.000	0.000	0.000
245	A	247	ASP	-1	-0.899	-0.932	29.560	0.016	0.016	0.000	0.000	0.000	0.000
246	A	248	ALA	0	-0.016	-0.004	29.996	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	249	ILE	0	-0.022	-0.019	25.092	0.002	0.002	0.000	0.000	0.000	0.000
248	A	250	VAL	0	0.003	0.007	25.253	0.004	0.004	0.000	0.000	0.000	0.000
249	A	251	ASN	0	-0.055	-0.042	25.449	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	252	ARG	1	0.875	0.951	27.516	-0.038	-0.038	0.000	0.000	0.000	0.000
251	A	253	PHE	0	-0.053	-0.040	23.631	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	GLY	0	0.019	0.031	21.972	0.012	0.012	0.000	0.000	0.000	0.000
253	A	255	ILE	0	-0.048	-0.017	20.563	0.003	0.003	0.000	0.000	0.000	0.000
254	A	256	ASP	-1	-0.862	-0.934	20.092	0.000	0.000	0.000	0.000	0.000	0.000
255	A	257	LEU	0	0.002	-0.022	21.612	0.014	0.014	0.000	0.000	0.000	0.000
256	A	258	GLY	0	-0.007	0.013	24.008	0.002	0.002	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.804	-0.887	18.425	0.122	0.122	0.000	0.000	0.000	0.000
258	A	260	LEU	0	-0.054	-0.023	21.440	0.008	0.008	0.000	0.000	0.000	0.000
259	A	261	ALA	0	-0.009	-0.004	24.191	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	262	GLY	0	-0.028	-0.022	26.893	0.004	0.004	0.000	0.000	0.000	0.000
261	A	263	ARG	1	0.936	0.969	23.644	-0.093	-0.093	0.000	0.000	0.000	0.000
262	A	264	ASP	-1	-0.900	-0.946	29.362	0.046	0.046	0.000	0.000	0.000	0.000
263	A	265	VAL	0	0.077	0.035	27.133	0.002	0.002	0.000	0.000	0.000	0.000
264	A	266	GLN	0	-0.018	-0.013	30.168	0.000	0.000	0.000	0.000	0.000	0.000
265	A	267	ALA	0	0.024	0.014	33.262	0.000	0.000	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.873	0.939	30.016	-0.084	-0.084	0.000	0.000	0.000	0.000
267	A	269	VAL	0	0.005	-0.020	30.176	0.002	0.002	0.000	0.000	0.000	0.000
268	A	270	ALA	0	-0.043	-0.024	32.657	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	271	GLU	-1	-0.920	-0.944	34.841	0.062	0.062	0.000	0.000	0.000	0.000
270	A	272	VAL	0	-0.037	-0.006	31.008	0.001	0.001	0.000	0.000	0.000	0.000
271	A	273	LEU	0	-0.058	-0.019	34.004	0.002	0.002	0.000	0.000	0.000	0.000
272	A	274	ASP	-1	-0.838	-0.898	36.012	0.050	0.050	0.000	0.000	0.000	0.000
273	A	275	THR	0	-0.014	0.002	32.623	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:3:MET)