FMO DATABASE

FMODB ID: YVG62

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	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	273
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3756378.786153
FMO2-HF: Nuclear repulsion	3652918.936735
FMO2-HF: Total energy	-103459.849418
FMO2-MP2: Total energy	-103769.183128

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.
-8.119	2.919	3.723	-4.531	-10.23	-0.009

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 : 0.031 / q_NPA : 0.011

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	0.018	-0.004	2.728	-0.409	3.033	0.218	-1.527	-2.133	0.005
4	A	6	GLY	0	-0.005	0.011	4.515	0.837	0.978	-0.001	-0.014	-0.126	0.000
5	A	7	GLY	0	0.058	0.040	7.182	0.494	0.494	0.000	0.000	0.000	0.000
6	A	8	TYR	0	-0.012	-0.044	6.429	0.354	0.354	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.040	-0.032	8.141	0.117	0.117	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.008	-0.002	10.158	0.109	0.109	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.775	0.899	11.262	-0.204	-0.204	0.000	0.000	0.000	0.000
10	A	12	ILE	0	-0.057	-0.038	11.563	0.044	0.044	0.000	0.000	0.000	0.000
11	A	13	GLY	0	-0.009	0.009	14.134	0.000	0.000	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.083	-0.046	12.928	0.006	0.006	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.918	-0.963	13.356	-0.478	-0.478	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.012	-0.003	12.837	0.025	0.025	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.797	0.876	4.456	3.076	3.144	-0.001	-0.003	-0.064	0.000
16	A	18	PRO	0	0.021	0.027	10.103	0.094	0.094	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.876	0.902	11.966	0.218	0.218	0.000	0.000	0.000	0.000
18	A	20	PRO	0	0.037	0.027	11.469	0.072	0.072	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.829	-0.895	13.441	-0.213	-0.213	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.085	0.021	16.515	0.014	0.014	0.000	0.000	0.000	0.000
21	A	23	GLY	0	-0.002	-0.002	18.912	0.025	0.025	0.000	0.000	0.000	0.000
22	A	24	THR	0	0.015	0.007	13.460	0.006	0.006	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.015	0.007	13.497	0.033	0.033	0.000	0.000	0.000	0.000
24	A	26	HIS	0	0.003	-0.015	15.867	0.056	0.056	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.025	-0.003	16.942	0.024	0.024	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.037	0.012	10.873	0.008	0.008	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.010	0.009	14.685	0.060	0.060	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.012	-0.005	16.620	0.023	0.023	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.018	-0.010	15.520	0.007	0.007	0.000	0.000	0.000	0.000
30	A	32	HIS	0	0.056	0.032	11.946	0.014	0.014	0.000	0.000	0.000	0.000
31	A	33	ASN	0	-0.032	-0.018	15.490	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.864	0.913	19.072	0.002	0.002	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.026	-0.005	15.937	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.045	-0.013	12.225	0.000	0.000	0.000	0.000	0.000	0.000
35	A	37	PRO	0	0.018	0.024	16.671	0.012	0.012	0.000	0.000	0.000	0.000
36	A	38	PHE	0	-0.029	-0.008	18.479	0.056	0.056	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.739	-0.852	19.555	0.289	0.289	0.000	0.000	0.000	0.000
38	A	40	ASN	0	-0.027	-0.028	20.407	0.032	0.032	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.035	0.016	22.451	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.759	-0.856	18.781	0.409	0.409	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.020	0.017	21.430	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.035	0.006	24.317	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.034	-0.018	24.904	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.007	0.004	27.014	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	47	ILE	0	-0.086	-0.037	20.956	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	48	PRO	0	-0.003	-0.008	21.401	0.014	0.014	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.015	0.011	16.186	0.030	0.030	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.018	-0.006	17.711	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.837	-0.881	12.135	1.118	1.118	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.004	-0.012	10.995	0.050	0.050	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.034	-0.027	8.230	0.266	0.266	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.042	0.007	3.545	-0.738	-0.302	0.378	-0.218	-0.596	0.002
53	A	55	GLU	-1	-0.948	-0.969	5.659	1.219	1.264	-0.001	-0.006	-0.038	0.000
54	A	56	ALA	0	0.016	0.014	7.228	-0.368	-0.368	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.031	-0.016	7.938	-0.241	-0.241	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.008	-0.017	3.602	-1.398	0.164	0.763	-0.552	-1.773	-0.004
57	A	59	ALA	0	0.044	0.041	7.114	-0.502	-0.502	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.722	0.836	9.765	-0.795	-0.795	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.007	-0.006	11.013	-0.136	-0.136	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.041	-0.004	7.577	-0.130	-0.130	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.895	-0.954	8.897	0.172	0.172	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.795	0.863	11.502	-0.556	-0.556	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.886	0.952	13.967	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.735	0.824	15.206	-0.387	-0.387	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.026	-0.001	15.436	0.032	0.032	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.015	-0.009	16.000	0.053	0.053	0.000	0.000	0.000	0.000
67	A	69	TYR	0	-0.020	-0.018	17.017	-0.078	-0.078	0.000	0.000	0.000	0.000
68	A	70	GLN	0	0.016	-0.004	16.153	0.080	0.080	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.002	-0.020	14.251	0.024	0.024	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.789	-0.871	12.237	0.768	0.768	0.000	0.000	0.000	0.000
71	A	73	HIS	0	0.016	0.022	11.388	0.256	0.256	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.015	-0.028	11.326	0.112	0.112	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.044	0.033	9.070	0.003	0.003	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.026	-0.010	6.345	0.287	0.287	0.000	0.000	0.000	0.000
75	A	77	LEU	0	0.001	-0.005	6.600	0.556	0.556	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.028	0.004	7.238	-0.106	-0.106	0.000	0.000	0.000	0.000
77	A	79	TYR	0	-0.056	-0.048	2.333	-1.338	-0.395	1.583	-0.544	-1.982	0.001
78	A	80	VAL	0	0.001	0.006	3.347	-1.014	-0.159	0.109	-0.281	-0.683	-0.003
79	A	81	LEU	0	-0.040	-0.028	5.658	-1.017	-1.010	-0.001	-0.003	-0.003	0.000
80	A	82	GLU	-1	-0.748	-0.851	4.033	-0.832	-0.613	0.000	-0.039	-0.181	0.000
81	A	83	GLU	-1	-0.855	-0.900	2.392	-8.368	-5.167	0.676	-1.316	-2.560	-0.010
82	A	84	LEU	0	-0.077	-0.045	4.214	-0.327	-0.208	0.000	-0.028	-0.091	0.000
83	A	85	GLY	0	-0.016	-0.006	7.555	0.059	0.059	0.000	0.000	0.000	0.000
84	A	86	PHE	0	-0.078	-0.036	9.210	0.095	0.095	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.826	-0.864	9.341	-0.060	-0.060	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.017	0.005	8.038	0.065	0.065	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.841	-0.900	10.281	0.106	0.106	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.766	0.846	5.201	-0.338	-0.338	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.021	0.028	12.618	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	92	SER	0	0.017	-0.007	16.173	0.046	0.046	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.032	0.005	18.685	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.880	0.938	21.920	-0.143	-0.143	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.010	0.004	24.106	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.021	-0.018	26.435	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	97	TRP	0	-0.010	-0.007	27.768	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	98	MET	0	-0.034	-0.016	30.421	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.891	0.967	31.311	-0.139	-0.139	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.001	0.001	34.781	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.927	-0.974	37.042	0.078	0.078	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.926	-0.953	38.426	0.080	0.080	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.058	-0.014	35.671	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.006	-0.013	35.126	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.000	-0.006	30.309	0.005	0.005	0.000	0.000	0.000	0.000
104	A	106	PRO	0	-0.001	0.013	28.091	0.004	0.004	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.024	0.009	26.183	0.000	0.000	0.000	0.000	0.000	0.000
106	A	108	GLN	0	0.003	0.007	21.877	0.004	0.004	0.000	0.000	0.000	0.000
107	A	109	THR	0	0.000	0.002	21.824	0.007	0.007	0.000	0.000	0.000	0.000
108	A	110	HIS	0	-0.026	-0.012	18.567	0.040	0.040	0.000	0.000	0.000	0.000
109	A	111	ASN	0	-0.019	-0.023	12.918	0.066	0.066	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.005	0.019	15.376	0.018	0.018	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.019	-0.001	10.261	0.010	0.010	0.000	0.000	0.000	0.000
112	A	114	SER	0	0.008	0.000	13.691	-0.043	-0.043	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.009	-0.008	11.906	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.050	0.025	13.748	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.006	0.006	14.081	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	118	PRO	0	0.008	-0.010	13.753	0.018	0.018	0.000	0.000	0.000	0.000
117	A	119	GLY	0	-0.056	-0.011	16.183	0.011	0.011	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.017	-0.006	19.889	0.012	0.012	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.867	-0.909	20.778	-0.059	-0.059	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.033	-0.007	21.999	0.011	0.011	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.746	0.822	13.895	-0.054	-0.054	0.000	0.000	0.000	0.000
122	A	124	TYR	0	-0.068	-0.055	17.201	0.006	0.006	0.000	0.000	0.000	0.000
123	A	125	LEU	0	-0.018	0.008	16.889	0.018	0.018	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.004	-0.016	13.977	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.708	-0.828	15.535	0.339	0.339	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.013	0.008	13.766	-0.047	-0.047	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.011	0.003	16.563	0.021	0.021	0.000	0.000	0.000	0.000
128	A	130	PHE	0	-0.019	-0.026	17.297	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.026	0.022	20.714	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.028	0.003	22.562	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.040	-0.023	25.486	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	134	THR	0	-0.041	-0.001	19.564	0.003	0.003	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.020	0.012	20.265	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.005	-0.017	20.284	0.020	0.020	0.000	0.000	0.000	0.000
135	A	137	SER	0	0.004	-0.001	20.757	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	138	PRO	0	-0.008	0.021	17.453	0.022	0.022	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.024	-0.013	19.387	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.866	0.902	20.930	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	141	LEU	0	0.006	0.004	19.264	0.009	0.009	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.824	-0.894	22.408	0.011	0.011	0.000	0.000	0.000	0.000
141	A	143	ALA	0	-0.033	-0.017	26.073	0.003	0.003	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.007	-0.007	28.802	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	145	PRO	0	-0.004	0.003	29.702	0.001	0.001	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.022	-0.005	30.234	0.006	0.006	0.000	0.000	0.000	0.000
145	A	147	GLN	0	-0.040	-0.021	25.311	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	148	GLN	0	0.033	0.005	28.744	0.010	0.010	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.004	-0.015	24.889	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.837	0.918	21.870	-0.070	-0.070	0.000	0.000	0.000	0.000
149	A	151	HIS	0	-0.003	0.024	25.440	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.807	-0.858	28.650	0.077	0.077	0.000	0.000	0.000	0.000
151	A	153	PRO	0	-0.028	-0.005	28.760	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	TYR	0	0.025	-0.006	25.253	0.004	0.004	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.849	0.914	28.447	-0.061	-0.061	0.000	0.000	0.000	0.000
154	A	156	LEU	0	0.039	0.050	23.183	0.009	0.009	0.000	0.000	0.000	0.000
155	A	157	THR	0	-0.002	-0.003	27.690	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.923	0.955	27.954	-0.053	-0.053	0.000	0.000	0.000	0.000
157	A	159	HIS	0	-0.047	-0.007	30.177	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	160	GLY	0	0.020	0.008	30.892	0.005	0.005	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.786	-0.889	24.264	0.106	0.106	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.877	-0.920	25.802	0.136	0.136	0.000	0.000	0.000	0.000
161	A	163	HIS	0	-0.032	-0.034	24.517	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.014	-0.012	26.419	0.011	0.011	0.000	0.000	0.000	0.000
163	A	165	LEU	0	0.004	0.020	22.663	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.003	-0.003	26.363	0.005	0.005	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.061	0.028	27.953	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	168	GLN	0	-0.001	-0.003	29.765	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	169	VAL	0	0.051	0.015	31.087	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.883	0.916	33.660	-0.058	-0.058	0.000	0.000	0.000	0.000
169	A	171	GLY	0	-0.021	-0.009	36.646	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.897	-0.929	37.119	0.063	0.063	0.000	0.000	0.000	0.000
171	A	173	TRP	0	-0.071	-0.031	30.663	0.005	0.005	0.000	0.000	0.000	0.000
172	A	174	GLN	0	0.004	-0.003	32.284	0.007	0.007	0.000	0.000	0.000	0.000
173	A	175	PRO	0	0.017	0.000	30.373	0.005	0.005	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.027	0.001	25.701	0.003	0.003	0.000	0.000	0.000	0.000
175	A	177	TYR	0	-0.010	-0.066	20.399	0.005	0.005	0.000	0.000	0.000	0.000
176	A	178	THR	0	-0.052	-0.010	25.952	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.005	-0.009	20.728	0.019	0.019	0.000	0.000	0.000	0.000
178	A	180	THR	0	0.009	0.023	22.298	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.052	-0.069	19.914	0.015	0.015	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.838	-0.893	19.466	0.163	0.163	0.000	0.000	0.000	0.000
181	A	183	PRO	0	-0.002	-0.004	14.730	0.026	0.026	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.788	0.879	15.002	-0.225	-0.225	0.000	0.000	0.000	0.000
183	A	185	PRO	0	-0.002	0.013	13.217	0.035	0.035	0.000	0.000	0.000	0.000
184	A	186	ARG	1	0.865	0.888	8.956	-1.025	-1.025	0.000	0.000	0.000	0.000
185	A	187	ILE	0	0.051	0.024	12.309	0.012	0.012	0.000	0.000	0.000	0.000
186	A	188	ASP	-1	-0.852	-0.932	15.639	0.284	0.284	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.055	-0.032	11.901	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.768	-0.861	13.099	0.806	0.806	0.000	0.000	0.000	0.000
189	A	191	VAL	0	-0.014	0.004	16.335	-0.029	-0.029	0.000	0.000	0.000	0.000
190	A	192	GLY	0	0.004	0.005	19.197	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	193	SER	0	0.018	-0.009	16.849	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	194	TRP	0	0.045	0.044	18.944	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	195	TYR	0	-0.022	0.003	21.349	-0.030	-0.030	0.000	0.000	0.000	0.000
194	A	196	VAL	0	-0.032	-0.015	21.466	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.015	-0.006	21.087	-0.019	-0.019	0.000	0.000	0.000	0.000
196	A	198	THR	0	-0.010	-0.027	23.170	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	199	HIS	0	0.002	0.015	26.143	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	200	PRO	0	0.027	0.000	28.673	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	GLY	0	-0.015	-0.008	31.521	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.040	-0.033	25.728	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	203	HIS	0	0.020	0.006	26.913	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	204	PHE	0	-0.006	-0.016	24.211	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	205	VAL	0	0.042	0.044	26.034	0.013	0.013	0.000	0.000	0.000	0.000
204	A	206	THR	0	-0.030	-0.019	28.320	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.042	0.024	30.000	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.003	0.029	26.839	0.017	0.017	0.000	0.000	0.000	0.000
207	A	209	THR	0	-0.005	-0.021	25.302	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.005	0.004	23.549	0.023	0.023	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.015	-0.004	23.365	-0.022	-0.022	0.000	0.000	0.000	0.000
210	A	212	VAL	0	0.027	0.023	21.263	0.023	0.023	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.024	-0.013	22.467	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	214	THR	0	0.025	-0.001	22.877	0.004	0.004	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.838	-0.922	24.351	0.016	0.016	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.872	-0.917	26.651	0.022	0.022	0.000	0.000	0.000	0.000
215	A	217	ALA	0	-0.072	-0.041	28.509	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	218	ARG	1	0.784	0.890	24.502	-0.109	-0.109	0.000	0.000	0.000	0.000
217	A	219	TYR	0	-0.010	-0.003	27.011	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	220	ASN	0	0.020	-0.011	26.810	0.030	0.030	0.000	0.000	0.000	0.000
219	A	221	LEU	0	0.000	0.005	28.133	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.839	0.904	28.876	-0.151	-0.151	0.000	0.000	0.000	0.000
221	A	223	GLY	0	-0.003	0.011	31.215	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	224	ARG	1	0.749	0.824	32.863	-0.083	-0.083	0.000	0.000	0.000	0.000
223	A	225	ASN	0	-0.037	-0.016	34.752	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	226	LEU	0	0.000	0.006	30.423	0.009	0.009	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.007	0.009	32.387	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	228	VAL	0	0.012	-0.002	31.606	0.008	0.008	0.000	0.000	0.000	0.000
227	A	229	HIS	0	-0.051	-0.025	31.716	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.916	0.927	31.990	-0.043	-0.043	0.000	0.000	0.000	0.000
229	A	231	SER	0	0.004	-0.001	34.278	0.001	0.001	0.000	0.000	0.000	0.000
230	A	232	GLY	0	0.008	0.005	36.220	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	233	ALA	0	-0.024	-0.013	38.164	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	234	THR	0	-0.026	0.005	36.337	0.002	0.002	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.843	-0.891	35.802	0.043	0.043	0.000	0.000	0.000	0.000
234	A	236	HIS	0	0.026	0.002	36.353	0.009	0.009	0.000	0.000	0.000	0.000
235	A	237	ILE	0	-0.020	-0.004	34.933	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	238	ARG	1	0.925	0.961	36.770	-0.058	-0.058	0.000	0.000	0.000	0.000
237	A	239	PHE	0	-0.008	-0.009	32.928	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	240	ASP	-1	-0.821	-0.908	38.126	0.059	0.059	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.084	-0.060	38.814	0.001	0.001	0.000	0.000	0.000	0.000
240	A	242	ALA	0	0.096	0.034	34.644	0.002	0.002	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.026	0.027	33.953	0.005	0.005	0.000	0.000	0.000	0.000
242	A	244	GLN	0	0.044	0.035	34.128	0.004	0.004	0.000	0.000	0.000	0.000
243	A	245	VAL	0	0.011	0.020	30.917	0.001	0.001	0.000	0.000	0.000	0.000
244	A	246	LEU	0	0.025	-0.008	29.549	0.007	0.007	0.000	0.000	0.000	0.000
245	A	247	ASP	-1	-0.898	-0.927	29.291	0.067	0.067	0.000	0.000	0.000	0.000
246	A	248	ALA	0	-0.017	-0.005	29.839	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	249	ILE	0	-0.024	-0.019	24.866	0.003	0.003	0.000	0.000	0.000	0.000
248	A	250	VAL	0	0.005	0.007	25.058	0.009	0.009	0.000	0.000	0.000	0.000
249	A	251	ASN	0	-0.062	-0.046	25.347	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	252	ARG	1	0.883	0.948	27.608	-0.076	-0.076	0.000	0.000	0.000	0.000
251	A	253	PHE	0	-0.052	-0.037	23.564	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	254	GLY	0	0.017	0.028	22.004	0.019	0.019	0.000	0.000	0.000	0.000
253	A	255	ILE	0	-0.047	-0.016	20.374	0.014	0.014	0.000	0.000	0.000	0.000
254	A	256	ASP	-1	-0.847	-0.923	19.921	0.105	0.105	0.000	0.000	0.000	0.000
255	A	257	LEU	0	0.002	-0.019	21.385	0.027	0.027	0.000	0.000	0.000	0.000
256	A	258	GLY	0	-0.010	0.006	23.808	0.002	0.002	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.805	-0.860	18.288	0.341	0.341	0.000	0.000	0.000	0.000
258	A	260	LEU	0	-0.069	-0.031	21.273	0.014	0.014	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.002	0.003	24.057	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	262	GLY	0	-0.022	-0.020	26.760	0.008	0.008	0.000	0.000	0.000	0.000
261	A	263	ARG	1	0.942	0.971	24.047	-0.237	-0.237	0.000	0.000	0.000	0.000
262	A	264	ASP	-1	-0.898	-0.942	29.273	0.112	0.112	0.000	0.000	0.000	0.000
263	A	265	VAL	0	0.084	0.033	26.911	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	266	GLN	0	-0.012	-0.004	30.020	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	267	ALA	0	0.009	0.000	33.087	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.838	0.913	30.420	-0.168	-0.168	0.000	0.000	0.000	0.000
267	A	269	VAL	0	0.012	-0.014	30.107	0.000	0.000	0.000	0.000	0.000	0.000
268	A	270	ALA	0	-0.040	-0.025	32.709	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	271	GLU	-1	-0.910	-0.933	35.318	0.126	0.126	0.000	0.000	0.000	0.000
270	A	272	VAL	0	-0.034	-0.006	31.587	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	273	LEU	0	-0.053	-0.014	34.557	0.001	0.001	0.000	0.000	0.000	0.000
272	A	274	ASP	-1	-0.825	-0.894	36.447	0.087	0.087	0.000	0.000	0.000	0.000
273	A	275	THR	0	-0.021	0.002	34.131	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:MET)