FMO DATABASE

FMODB ID: VQG81

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3762019.490788
FMO2-HF: Nuclear repulsion	3658559.446923
FMO2-HF: Total energy	-103460.043865
FMO2-MP2: Total energy	-103769.27487

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.
-10.808	0.229	5.911	-5.302	-11.642	-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 : 0.017

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	0.008	-0.013	3.099	-0.257	2.851	0.097	-1.386	-1.819	0.005
4	A	6	GLY	0	0.005	0.025	4.864	0.636	0.751	-0.001	-0.007	-0.107	0.000
5	A	7	GLY	0	0.053	0.033	7.713	0.445	0.445	0.000	0.000	0.000	0.000
6	A	8	TYR	0	-0.013	-0.034	6.151	0.359	0.359	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.030	-0.020	7.947	0.150	0.150	0.000	0.000	0.000	0.000
8	A	10	THR	0	-0.003	-0.016	10.291	0.108	0.108	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.736	0.866	10.777	-0.265	-0.265	0.000	0.000	0.000	0.000
10	A	12	ILE	0	-0.042	-0.028	11.694	0.067	0.067	0.000	0.000	0.000	0.000
11	A	13	GLY	0	-0.018	0.007	14.207	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.074	-0.044	12.905	0.004	0.004	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.910	-0.961	12.994	-0.460	-0.460	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.006	0.004	13.128	0.023	0.023	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.791	0.871	4.837	3.081	3.081	0.000	0.000	0.000	0.000
16	A	18	PRO	0	0.008	0.015	9.957	0.065	0.065	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.880	0.915	11.612	0.192	0.192	0.000	0.000	0.000	0.000
18	A	20	PRO	0	0.013	0.014	11.439	0.087	0.087	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.827	-0.894	13.349	-0.192	-0.192	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.092	0.029	16.215	0.025	0.025	0.000	0.000	0.000	0.000
21	A	23	GLY	0	-0.006	0.003	18.530	0.029	0.029	0.000	0.000	0.000	0.000
22	A	24	THR	0	0.013	-0.004	13.268	0.011	0.011	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.014	0.003	12.982	0.042	0.042	0.000	0.000	0.000	0.000
24	A	26	HIS	0	0.013	-0.012	15.378	0.063	0.063	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.029	-0.005	16.696	0.026	0.026	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.038	0.015	10.598	0.004	0.004	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.012	0.007	14.387	0.065	0.065	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.001	-0.007	16.276	0.021	0.021	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.022	-0.009	15.285	0.000	0.000	0.000	0.000	0.000	0.000
30	A	32	HIS	0	0.057	0.031	11.808	0.021	0.021	0.000	0.000	0.000	0.000
31	A	33	ASN	0	-0.007	-0.009	15.304	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.850	0.913	18.853	-0.048	-0.048	0.000	0.000	0.000	0.000
33	A	35	SER	0	-0.019	-0.006	15.873	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.033	-0.001	11.651	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	37	PRO	0	0.001	0.016	16.092	0.016	0.016	0.000	0.000	0.000	0.000
36	A	38	PHE	0	-0.019	-0.008	18.094	0.060	0.060	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.744	-0.859	19.316	0.334	0.334	0.000	0.000	0.000	0.000
38	A	40	ASN	0	-0.015	-0.028	20.554	0.030	0.030	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.027	0.012	22.276	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.736	-0.849	18.526	0.460	0.460	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.010	0.014	21.393	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.034	0.001	24.290	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.020	-0.005	24.792	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.007	-0.002	27.026	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	47	ILE	0	-0.088	-0.042	20.695	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	48	PRO	0	-0.001	-0.002	21.743	0.018	0.018	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.010	0.003	16.281	0.030	0.030	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.020	-0.009	17.960	0.011	0.011	0.000	0.000	0.000	0.000
49	A	51	ASP	-1	-0.812	-0.857	12.005	1.257	1.257	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.009	-0.008	11.099	0.018	0.018	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.030	-0.031	8.190	0.252	0.252	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.035	0.007	3.485	-0.712	-0.299	0.534	-0.247	-0.699	0.002
53	A	55	GLU	-1	-0.949	-0.969	5.542	1.073	1.126	-0.001	-0.009	-0.042	0.000
54	A	56	ALA	0	0.028	0.012	7.270	-0.366	-0.366	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.025	-0.002	7.945	-0.276	-0.276	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.005	-0.010	3.141	-2.199	-0.282	0.901	-0.799	-2.018	-0.008
57	A	59	ALA	0	0.049	0.036	7.183	-0.470	-0.470	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.714	0.837	10.009	-0.862	-0.862	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.005	-0.001	10.711	-0.138	-0.138	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.030	-0.009	7.261	-0.129	-0.129	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.914	-0.958	8.696	0.270	0.270	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.768	0.837	11.441	-0.611	-0.611	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.885	0.945	13.568	-0.059	-0.059	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.723	0.829	15.081	-0.425	-0.425	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.048	0.020	15.335	0.015	0.015	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.000	-0.018	15.911	0.061	0.061	0.000	0.000	0.000	0.000
67	A	69	TYR	0	-0.016	-0.014	16.916	-0.087	-0.087	0.000	0.000	0.000	0.000
68	A	70	GLN	0	0.007	-0.010	16.141	0.095	0.095	0.000	0.000	0.000	0.000
69	A	71	TYR	0	0.002	-0.014	14.406	0.037	0.037	0.000	0.000	0.000	0.000
70	A	72	GLU	-1	-0.786	-0.871	12.351	0.853	0.853	0.000	0.000	0.000	0.000
71	A	73	HIS	0	0.019	0.028	11.211	0.304	0.304	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.021	-0.034	11.317	0.136	0.136	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.040	0.025	9.076	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.039	-0.013	6.282	0.395	0.395	0.000	0.000	0.000	0.000
75	A	77	LEU	0	0.007	-0.003	6.447	0.676	0.676	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.032	0.004	7.047	-0.091	-0.091	0.000	0.000	0.000	0.000
77	A	79	TYR	0	-0.045	-0.045	2.355	-1.182	-0.721	2.529	-0.715	-2.275	0.003
78	A	80	VAL	0	-0.001	0.002	2.819	-1.802	-0.404	0.709	-0.703	-1.403	-0.011
79	A	81	LEU	0	-0.031	-0.017	5.244	-1.177	-1.164	-0.001	0.000	-0.011	0.000
80	A	82	GLU	-1	-0.780	-0.864	3.315	-1.141	-0.709	0.015	-0.109	-0.339	-0.001
81	A	83	GLU	-1	-0.827	-0.885	2.298	-9.392	-6.414	1.127	-1.292	-2.814	-0.009
82	A	84	LEU	0	-0.072	-0.045	4.048	-0.377	-0.228	0.002	-0.035	-0.115	0.000
83	A	85	GLY	0	-0.008	0.001	7.162	0.052	0.052	0.000	0.000	0.000	0.000
84	A	86	PHE	0	-0.070	-0.040	8.944	0.107	0.107	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.833	-0.869	9.091	-0.088	-0.088	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.016	0.003	7.485	0.071	0.071	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.784	-0.858	9.708	0.165	0.165	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.764	0.843	5.208	-0.406	-0.406	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.004	0.024	12.595	-0.039	-0.039	0.000	0.000	0.000	0.000
90	A	92	SER	0	0.024	-0.009	16.212	0.055	0.055	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.017	-0.003	18.860	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.864	0.935	22.015	-0.163	-0.163	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.031	0.007	24.261	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.014	-0.021	26.537	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	97	TRP	0	-0.026	-0.013	27.695	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	98	MET	0	-0.045	-0.022	30.514	0.003	0.003	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.874	0.962	30.530	-0.165	-0.165	0.000	0.000	0.000	0.000
98	A	100	ALA	0	0.013	0.011	35.008	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.936	-0.978	37.210	0.092	0.092	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.917	-0.953	38.566	0.093	0.093	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.051	-0.012	35.889	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.018	-0.021	35.297	0.003	0.003	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.011	0.005	30.435	0.007	0.007	0.000	0.000	0.000	0.000
104	A	106	PRO	0	-0.014	0.006	27.823	0.004	0.004	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.033	0.015	26.419	0.000	0.000	0.000	0.000	0.000	0.000
106	A	108	GLN	0	0.015	0.018	21.830	0.001	0.001	0.000	0.000	0.000	0.000
107	A	109	THR	0	0.001	-0.006	21.630	0.020	0.020	0.000	0.000	0.000	0.000
108	A	110	HIS	0	-0.017	-0.004	18.798	0.037	0.037	0.000	0.000	0.000	0.000
109	A	111	ASN	0	-0.005	-0.017	13.133	0.071	0.071	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.007	0.024	15.225	0.022	0.022	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.012	0.002	9.956	0.011	0.011	0.000	0.000	0.000	0.000
112	A	114	SER	0	-0.022	-0.029	13.497	-0.049	-0.049	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.006	0.013	11.428	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.042	0.014	13.256	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.006	0.008	13.517	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	118	PRO	0	0.024	0.003	13.724	0.016	0.016	0.000	0.000	0.000	0.000
117	A	119	GLY	0	-0.055	-0.018	15.932	0.005	0.005	0.000	0.000	0.000	0.000
118	A	120	ALA	0	-0.005	-0.016	18.993	0.015	0.015	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.869	-0.907	19.998	-0.039	-0.039	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.004	-0.002	20.728	0.012	0.012	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.709	0.815	13.900	-0.069	-0.069	0.000	0.000	0.000	0.000
122	A	124	TYR	0	-0.081	-0.062	16.712	0.004	0.004	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.000	0.020	16.488	0.023	0.023	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.015	-0.025	13.880	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.711	-0.830	15.198	0.413	0.413	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.016	0.014	13.691	-0.059	-0.059	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.038	0.010	16.594	0.024	0.024	0.000	0.000	0.000	0.000
128	A	130	PHE	0	-0.038	-0.029	17.379	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.033	0.029	20.846	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.020	-0.002	22.737	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.051	-0.025	25.277	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	134	THR	0	-0.042	-0.010	19.262	0.001	0.001	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.009	0.010	19.680	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.004	-0.012	20.095	0.023	0.023	0.000	0.000	0.000	0.000
135	A	137	SER	0	0.008	0.006	20.456	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	138	PRO	0	-0.023	0.015	16.926	0.021	0.021	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.019	-0.008	18.969	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.859	0.891	20.615	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	141	LEU	0	0.011	0.004	19.020	0.010	0.010	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.819	-0.882	22.074	0.025	0.025	0.000	0.000	0.000	0.000
141	A	143	ALA	0	-0.022	-0.014	25.843	0.002	0.002	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.011	0.004	28.379	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	145	PRO	0	-0.008	-0.003	29.588	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	VAL	0	-0.027	-0.002	29.933	0.008	0.008	0.000	0.000	0.000	0.000
145	A	147	GLN	0	-0.057	-0.036	24.903	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	148	GLN	0	0.040	0.010	28.075	0.012	0.012	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.006	-0.015	24.531	0.004	0.004	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.807	0.893	21.431	-0.122	-0.122	0.000	0.000	0.000	0.000
149	A	151	HIS	0	-0.009	0.011	24.992	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.784	-0.854	28.366	0.105	0.105	0.000	0.000	0.000	0.000
151	A	153	PRO	0	-0.026	-0.001	28.597	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	TYR	0	0.015	-0.007	25.025	0.004	0.004	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.850	0.910	28.143	-0.079	-0.079	0.000	0.000	0.000	0.000
154	A	156	LEU	0	0.044	0.047	23.080	0.012	0.012	0.000	0.000	0.000	0.000
155	A	157	THR	0	-0.008	-0.009	27.575	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.934	0.960	27.662	-0.065	-0.065	0.000	0.000	0.000	0.000
157	A	159	HIS	0	-0.057	-0.019	29.794	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	160	GLY	0	0.020	0.011	30.765	0.006	0.006	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.799	-0.885	24.255	0.123	0.123	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.834	-0.880	25.670	0.164	0.164	0.000	0.000	0.000	0.000
161	A	163	HIS	0	-0.016	-0.030	24.226	-0.024	-0.024	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.038	-0.031	26.385	0.009	0.009	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.005	0.022	22.524	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.010	-0.001	26.180	0.003	0.003	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.052	0.022	27.878	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	168	GLN	0	-0.002	0.009	29.767	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	169	VAL	0	0.052	0.024	30.779	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.869	0.922	33.250	-0.077	-0.077	0.000	0.000	0.000	0.000
169	A	171	GLY	0	-0.026	-0.011	35.866	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.911	-0.941	36.842	0.081	0.081	0.000	0.000	0.000	0.000
171	A	173	TRP	0	-0.060	-0.039	30.486	0.007	0.007	0.000	0.000	0.000	0.000
172	A	174	GLN	0	0.021	0.013	32.254	0.008	0.008	0.000	0.000	0.000	0.000
173	A	175	PRO	0	0.010	-0.010	30.307	0.006	0.006	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.027	-0.003	25.764	0.003	0.003	0.000	0.000	0.000	0.000
175	A	177	TYR	0	-0.011	-0.067	20.228	0.004	0.004	0.000	0.000	0.000	0.000
176	A	178	THR	0	-0.061	-0.026	25.927	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.014	-0.005	20.695	0.023	0.023	0.000	0.000	0.000	0.000
178	A	180	THR	0	-0.003	0.016	21.943	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	181	THR	0	-0.014	-0.061	19.854	0.018	0.018	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.849	-0.897	19.093	0.192	0.192	0.000	0.000	0.000	0.000
181	A	183	PRO	0	-0.016	-0.010	14.712	0.030	0.030	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.751	0.858	14.887	-0.267	-0.267	0.000	0.000	0.000	0.000
183	A	185	PRO	0	-0.009	0.008	13.233	0.036	0.036	0.000	0.000	0.000	0.000
184	A	186	ARG	1	0.801	0.852	9.343	-1.120	-1.120	0.000	0.000	0.000	0.000
185	A	187	ILE	0	0.060	0.023	12.548	0.004	0.004	0.000	0.000	0.000	0.000
186	A	188	ASP	-1	-0.832	-0.924	16.138	0.314	0.314	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.011	-0.014	12.355	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.763	-0.845	13.483	0.880	0.880	0.000	0.000	0.000	0.000
189	A	191	VAL	0	-0.013	-0.003	16.606	-0.032	-0.032	0.000	0.000	0.000	0.000
190	A	192	GLY	0	-0.004	0.002	19.485	-0.029	-0.029	0.000	0.000	0.000	0.000
191	A	193	SER	0	0.030	0.005	17.038	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	194	TRP	0	0.037	0.038	19.149	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	195	TYR	0	-0.018	0.008	21.565	-0.035	-0.035	0.000	0.000	0.000	0.000
194	A	196	VAL	0	-0.031	-0.017	21.722	-0.028	-0.028	0.000	0.000	0.000	0.000
195	A	197	SER	0	-0.026	-0.009	21.332	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	198	THR	0	-0.018	-0.035	23.423	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	199	HIS	0	0.000	0.012	26.492	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	200	PRO	0	0.022	0.000	29.011	0.002	0.002	0.000	0.000	0.000	0.000
199	A	201	GLY	0	-0.003	-0.002	31.791	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.027	-0.027	25.847	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	203	HIS	0	0.008	0.010	26.843	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	204	PHE	0	0.016	0.003	24.257	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	205	VAL	0	0.029	0.034	25.931	0.015	0.015	0.000	0.000	0.000	0.000
204	A	206	THR	0	-0.036	-0.040	28.449	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.037	0.019	30.004	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.004	0.034	26.615	0.019	0.019	0.000	0.000	0.000	0.000
207	A	209	THR	0	-0.012	-0.013	25.184	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.014	0.002	23.102	0.025	0.025	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.009	-0.003	23.061	-0.025	-0.025	0.000	0.000	0.000	0.000
210	A	212	VAL	0	0.022	0.024	20.674	0.029	0.029	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.029	-0.017	22.118	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	214	THR	0	0.051	-0.003	22.745	0.007	0.007	0.000	0.000	0.000	0.000
213	A	215	ASP	-1	-0.832	-0.904	23.938	0.057	0.057	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.876	-0.902	26.286	0.051	0.051	0.000	0.000	0.000	0.000
215	A	217	ALA	0	-0.064	-0.041	28.213	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	218	ARG	1	0.785	0.885	24.222	-0.142	-0.142	0.000	0.000	0.000	0.000
217	A	219	TYR	0	-0.002	0.003	26.562	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	220	ASN	0	0.019	-0.018	26.515	0.035	0.035	0.000	0.000	0.000	0.000
219	A	221	LEU	0	-0.005	0.000	27.924	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	222	ARG	1	0.825	0.888	28.809	-0.177	-0.177	0.000	0.000	0.000	0.000
221	A	223	GLY	0	0.006	0.018	31.230	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	224	ARG	1	0.744	0.809	32.430	-0.097	-0.097	0.000	0.000	0.000	0.000
223	A	225	ASN	0	-0.022	-0.015	34.402	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	226	LEU	0	0.005	0.009	29.638	0.010	0.010	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.011	0.021	32.327	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	228	VAL	0	0.004	-0.003	31.021	0.009	0.009	0.000	0.000	0.000	0.000
227	A	229	HIS	0	-0.066	-0.039	31.564	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.903	0.921	31.644	-0.063	-0.063	0.000	0.000	0.000	0.000
229	A	231	SER	0	0.032	0.017	33.849	0.001	0.001	0.000	0.000	0.000	0.000
230	A	232	GLY	0	-0.002	0.002	35.779	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	233	ALA	0	-0.026	-0.011	37.528	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	234	THR	0	0.000	-0.004	35.975	0.003	0.003	0.000	0.000	0.000	0.000
233	A	235	GLU	-1	-0.857	-0.890	34.980	0.063	0.063	0.000	0.000	0.000	0.000
234	A	236	HIS	0	0.044	0.002	36.074	0.010	0.010	0.000	0.000	0.000	0.000
235	A	237	ILE	0	-0.019	-0.002	34.078	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	238	ARG	1	0.872	0.932	35.921	-0.071	-0.071	0.000	0.000	0.000	0.000
237	A	239	PHE	0	0.014	0.006	32.343	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	240	ASP	-1	-0.809	-0.890	37.683	0.073	0.073	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.067	-0.044	38.400	0.001	0.001	0.000	0.000	0.000	0.000
240	A	242	ALA	0	0.088	0.032	34.082	0.002	0.002	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.024	0.027	33.496	0.005	0.005	0.000	0.000	0.000	0.000
242	A	244	GLN	0	0.049	0.023	33.763	0.005	0.005	0.000	0.000	0.000	0.000
243	A	245	VAL	0	0.008	0.022	30.441	0.001	0.001	0.000	0.000	0.000	0.000
244	A	246	LEU	0	0.015	-0.005	29.228	0.010	0.010	0.000	0.000	0.000	0.000
245	A	247	ASP	-1	-0.906	-0.927	28.876	0.087	0.087	0.000	0.000	0.000	0.000
246	A	248	ALA	0	-0.014	-0.010	29.232	0.001	0.001	0.000	0.000	0.000	0.000
247	A	249	ILE	0	-0.013	-0.013	24.321	0.006	0.006	0.000	0.000	0.000	0.000
248	A	250	VAL	0	0.007	0.014	24.436	0.012	0.012	0.000	0.000	0.000	0.000
249	A	251	ASN	0	-0.059	-0.054	25.006	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	252	ARG	1	0.876	0.941	27.203	-0.100	-0.100	0.000	0.000	0.000	0.000
251	A	253	PHE	0	-0.045	-0.023	22.845	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	GLY	0	0.027	0.030	21.394	0.021	0.021	0.000	0.000	0.000	0.000
253	A	255	ILE	0	-0.056	-0.021	19.861	0.013	0.013	0.000	0.000	0.000	0.000
254	A	256	ASP	-1	-0.853	-0.932	19.879	0.130	0.130	0.000	0.000	0.000	0.000
255	A	257	LEU	0	0.017	-0.007	21.438	0.029	0.029	0.000	0.000	0.000	0.000
256	A	258	GLY	0	-0.013	-0.004	23.679	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.792	-0.850	18.340	0.378	0.378	0.000	0.000	0.000	0.000
258	A	260	LEU	0	-0.039	-0.014	21.266	0.020	0.020	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.011	0.007	24.111	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	262	GLY	0	-0.039	-0.026	26.983	0.009	0.009	0.000	0.000	0.000	0.000
261	A	263	ARG	1	0.897	0.954	24.524	-0.268	-0.268	0.000	0.000	0.000	0.000
262	A	264	ASP	-1	-0.858	-0.925	29.312	0.129	0.129	0.000	0.000	0.000	0.000
263	A	265	VAL	0	0.073	0.030	26.693	0.000	0.000	0.000	0.000	0.000	0.000
264	A	266	GLN	0	-0.005	0.005	29.792	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	267	ALA	0	0.006	-0.007	33.041	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	268	ARG	1	0.827	0.897	30.223	-0.190	-0.190	0.000	0.000	0.000	0.000
267	A	269	VAL	0	0.019	-0.007	29.814	0.003	0.003	0.000	0.000	0.000	0.000
268	A	270	ALA	0	-0.033	-0.023	32.415	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	271	GLU	-1	-0.916	-0.933	34.987	0.143	0.143	0.000	0.000	0.000	0.000
270	A	272	VAL	0	-0.036	-0.012	31.286	0.001	0.001	0.000	0.000	0.000	0.000
271	A	273	LEU	0	-0.045	-0.006	34.372	0.002	0.002	0.000	0.000	0.000	0.000
272	A	274	ASP	-1	-0.806	-0.867	36.094	0.102	0.102	0.000	0.000	0.000	0.000
273	A	275	THR	0	-0.041	-0.014	33.949	0.008	0.008	0.000	0.000	0.000	0.000

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