FMO DATABASE

FMODB ID: VQ3K1

Calculation Name: 1A0P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A0P

Chain ID: A

ChEMBL ID:

UniProt ID: P0A8P8

Base Structure: X-ray

Registration Date: 2023-09-24

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	-3884278.726343
FMO2-HF: Nuclear repulsion	3774970.649617
FMO2-HF: Total energy	-109308.076725
FMO2-MP2: Total energy	-109631.913996

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:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-23.706	-20.843	8.669	-4.563	-6.967	0.024

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / 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	0.061	0.027	2.978	-3.164	-0.625	0.015	-1.155	-1.398	0.000
4	A	6	ALA	0	0.002	0.009	2.852	-0.162	0.559	0.189	-0.251	-0.658	0.000
5	A	7	ARG	1	0.860	0.938	1.978	-22.231	-22.628	8.465	-3.157	-4.911	0.024
6	A	8	ILE	0	0.011	-0.001	6.045	0.295	0.295	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.793	-0.871	7.693	-0.171	-0.171	0.000	0.000	0.000	0.000
8	A	10	GLN	0	0.020	-0.001	7.111	0.393	0.393	0.000	0.000	0.000	0.000
9	A	11	PHE	0	0.041	0.027	9.776	0.030	0.030	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.007	-0.006	11.973	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.840	-0.901	12.105	-0.090	-0.090	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.034	-0.006	13.889	0.002	0.002	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.061	-0.036	15.588	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	16	TRP	0	-0.034	-0.020	17.225	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	17	LEU	0	0.025	0.008	17.172	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-1.033	-1.010	20.127	0.315	0.315	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.901	0.931	22.719	-0.091	-0.091	0.000	0.000	0.000	0.000
18	A	20	ASN	0	0.004	0.003	22.793	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.027	0.000	20.485	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.074	0.024	22.635	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.808	-0.918	18.925	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	24	ASN	0	0.028	0.020	20.525	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.017	0.020	20.932	0.006	0.006	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.025	0.006	17.433	0.019	0.019	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.013	0.000	16.739	0.015	0.015	0.000	0.000	0.000	0.000
26	A	28	ALA	0	-0.009	-0.009	17.117	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	29	TYR	0	-0.005	-0.039	15.942	0.022	0.022	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.857	0.922	11.885	0.148	0.148	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.970	0.987	12.784	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.919	-0.951	14.663	0.208	0.208	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.020	-0.016	11.593	0.042	0.042	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.011	-0.016	10.055	0.079	0.079	0.000	0.000	0.000	0.000
33	A	35	MET	0	-0.012	0.007	11.077	0.059	0.059	0.000	0.000	0.000	0.000
34	A	36	MET	0	0.010	0.028	12.710	0.086	0.086	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.008	-0.024	7.155	0.068	0.068	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.893	-0.931	10.141	0.212	0.212	0.000	0.000	0.000	0.000
37	A	39	TRP	0	-0.056	-0.044	11.484	0.027	0.027	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.009	-0.020	10.978	-0.034	-0.034	0.000	0.000	0.000	0.000
39	A	41	HIS	0	-0.040	-0.020	5.279	-0.286	-0.286	0.000	0.000	0.000	0.000
40	A	42	HIS	0	-0.087	-0.041	10.645	-0.116	-0.116	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.776	0.878	14.178	-0.376	-0.376	0.000	0.000	0.000	0.000
42	A	44	GLY	0	-0.022	-0.004	13.011	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.079	-0.040	10.956	0.141	0.141	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.028	0.017	5.690	0.395	0.395	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.047	-0.031	6.261	-0.287	-0.287	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.001	-0.010	7.396	-0.376	-0.376	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.023	0.016	9.134	-0.188	-0.188	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.017	0.023	11.343	-0.234	-0.234	0.000	0.000	0.000	0.000
49	A	51	GLN	0	0.026	0.004	13.339	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	52	SER	0	0.045	0.013	16.930	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.929	-0.967	19.703	0.365	0.365	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.802	-0.880	16.442	0.592	0.592	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.060	-0.047	14.655	-0.044	-0.044	0.000	0.000	0.000	0.000
54	A	56	GLN	0	0.013	-0.009	18.489	-0.055	-0.055	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.008	0.006	20.577	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.044	-0.016	15.727	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.022	-0.019	19.971	-0.036	-0.036	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.009	0.015	22.424	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.882	-0.926	21.379	0.195	0.195	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.876	0.929	23.371	-0.138	-0.138	0.000	0.000	0.000	0.000
61	A	63	LEU	0	0.027	0.056	24.799	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	71	SER	0	0.047	0.013	23.634	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	72	SER	0	0.103	0.027	23.747	0.010	0.010	0.000	0.000	0.000	0.000
64	A	73	ALA	0	-0.024	0.005	23.961	0.022	0.022	0.000	0.000	0.000	0.000
65	A	74	ARG	1	0.902	0.959	22.550	-0.161	-0.161	0.000	0.000	0.000	0.000
66	A	75	LEU	0	0.140	0.094	17.774	0.020	0.020	0.000	0.000	0.000	0.000
67	A	76	LEU	0	0.040	0.019	19.574	0.042	0.042	0.000	0.000	0.000	0.000
68	A	77	SER	0	-0.110	-0.075	20.642	0.025	0.025	0.000	0.000	0.000	0.000
69	A	78	ALA	0	0.024	0.014	16.495	0.029	0.029	0.000	0.000	0.000	0.000
70	A	79	VAL	0	0.036	0.000	15.988	0.055	0.055	0.000	0.000	0.000	0.000
71	A	80	ARG	1	0.912	0.964	16.754	-0.350	-0.350	0.000	0.000	0.000	0.000
72	A	81	ARG	1	0.878	0.950	18.024	-0.242	-0.242	0.000	0.000	0.000	0.000
73	A	82	LEU	0	0.008	0.008	10.408	0.028	0.028	0.000	0.000	0.000	0.000
74	A	83	PHE	0	0.034	0.008	11.692	0.129	0.129	0.000	0.000	0.000	0.000
75	A	84	GLN	0	0.032	0.017	15.071	0.027	0.027	0.000	0.000	0.000	0.000
76	A	85	TYR	0	-0.077	-0.040	10.426	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	86	LEU	0	0.046	0.009	8.501	0.021	0.021	0.000	0.000	0.000	0.000
78	A	87	TYR	0	0.008	0.044	12.261	0.096	0.096	0.000	0.000	0.000	0.000
79	A	88	ARG	1	0.874	0.929	15.372	-0.540	-0.540	0.000	0.000	0.000	0.000
80	A	89	GLU	-1	-0.804	-0.877	11.949	0.861	0.861	0.000	0.000	0.000	0.000
81	A	90	LYS	1	0.932	0.960	13.099	-0.703	-0.703	0.000	0.000	0.000	0.000
82	A	91	PHE	0	-0.087	-0.043	5.635	0.048	0.048	0.000	0.000	0.000	0.000
83	A	92	ARG	1	0.834	0.895	10.183	-1.003	-1.003	0.000	0.000	0.000	0.000
84	A	93	GLU	-1	-0.917	-0.955	12.476	0.761	0.761	0.000	0.000	0.000	0.000
85	A	94	ASP	-1	-0.836	-0.920	15.723	0.903	0.903	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.807	-0.906	15.959	0.775	0.775	0.000	0.000	0.000	0.000
87	A	96	PRO	0	0.035	0.031	14.564	-0.102	-0.102	0.000	0.000	0.000	0.000
88	A	97	SER	0	-0.072	-0.084	17.714	-0.094	-0.094	0.000	0.000	0.000	0.000
89	A	98	ALA	0	-0.028	-0.018	19.461	-0.071	-0.071	0.000	0.000	0.000	0.000
90	A	99	HIS	0	0.064	0.034	22.333	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	100	LEU	0	-0.084	-0.020	19.566	-0.060	-0.060	0.000	0.000	0.000	0.000
92	A	111	LYS	1	0.913	0.942	18.535	-0.711	-0.711	0.000	0.000	0.000	0.000
93	A	112	ASP	-1	-0.911	-0.954	22.230	0.426	0.426	0.000	0.000	0.000	0.000
94	A	113	LEU	0	-0.047	-0.025	24.971	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	114	SER	0	-0.017	-0.002	25.567	0.023	0.023	0.000	0.000	0.000	0.000
96	A	115	GLU	-1	-0.793	-0.889	24.471	0.347	0.347	0.000	0.000	0.000	0.000
97	A	116	ALA	0	0.069	0.040	27.527	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	117	GLN	0	0.005	-0.002	29.840	0.002	0.002	0.000	0.000	0.000	0.000
99	A	118	VAL	0	0.020	0.012	25.387	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	119	GLU	-1	-0.844	-0.914	28.684	0.219	0.219	0.000	0.000	0.000	0.000
101	A	120	ARG	1	0.913	0.938	31.155	-0.213	-0.213	0.000	0.000	0.000	0.000
102	A	121	LEU	0	0.012	0.011	29.051	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	122	LEU	0	-0.012	-0.010	27.279	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	123	GLN	0	-0.046	-0.017	31.746	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	124	ALA	0	-0.038	0.006	34.967	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	125	PRO	0	-0.052	-0.036	34.267	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	126	LEU	0	0.034	0.030	37.461	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	127	ILE	0	-0.047	-0.045	37.732	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	128	ASP	-1	-0.900	-0.939	40.498	0.074	0.074	0.000	0.000	0.000	0.000
110	A	129	GLN	0	-0.007	0.002	42.442	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	130	PRO	0	0.037	0.008	41.236	0.005	0.005	0.000	0.000	0.000	0.000
112	A	131	LEU	0	-0.063	-0.029	38.376	0.003	0.003	0.000	0.000	0.000	0.000
113	A	132	GLU	-1	-0.793	-0.904	37.519	0.119	0.119	0.000	0.000	0.000	0.000
114	A	133	LEU	0	0.045	0.060	36.632	0.010	0.010	0.000	0.000	0.000	0.000
115	A	134	ARG	1	0.821	0.875	33.873	-0.096	-0.096	0.000	0.000	0.000	0.000
116	A	135	ASP	-1	-0.767	-0.834	33.143	0.130	0.130	0.000	0.000	0.000	0.000
117	A	136	LYS	1	0.826	0.887	31.933	-0.140	-0.140	0.000	0.000	0.000	0.000
118	A	137	ALA	0	0.002	0.002	31.545	0.008	0.008	0.000	0.000	0.000	0.000
119	A	138	MET	0	-0.042	-0.019	28.721	0.005	0.005	0.000	0.000	0.000	0.000
120	A	139	LEU	0	0.001	-0.009	27.267	0.017	0.017	0.000	0.000	0.000	0.000
121	A	140	GLU	-1	-0.743	-0.860	26.831	0.210	0.210	0.000	0.000	0.000	0.000
122	A	141	VAL	0	-0.004	0.012	24.173	0.006	0.006	0.000	0.000	0.000	0.000
123	A	142	LEU	0	-0.103	-0.031	22.906	0.019	0.019	0.000	0.000	0.000	0.000
124	A	143	TYR	0	-0.001	-0.015	22.022	0.033	0.033	0.000	0.000	0.000	0.000
125	A	144	ALA	0	0.100	0.065	22.030	0.039	0.039	0.000	0.000	0.000	0.000
126	A	145	THR	0	-0.073	-0.054	19.795	0.010	0.010	0.000	0.000	0.000	0.000
127	A	146	GLY	0	0.030	0.006	17.587	0.035	0.035	0.000	0.000	0.000	0.000
128	A	147	LEU	0	-0.071	-0.021	17.996	0.031	0.031	0.000	0.000	0.000	0.000
129	A	148	ARG	1	0.874	0.919	14.689	-0.463	-0.463	0.000	0.000	0.000	0.000
130	A	149	VAL	0	0.057	0.023	20.783	-0.030	-0.030	0.000	0.000	0.000	0.000
131	A	150	SER	0	-0.045	-0.055	22.045	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	151	GLU	-1	-0.716	-0.838	18.098	0.173	0.173	0.000	0.000	0.000	0.000
133	A	152	LEU	0	-0.038	-0.001	22.807	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	153	VAL	0	-0.056	-0.025	25.560	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	154	GLY	0	-0.003	0.008	26.831	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	155	LEU	0	-0.026	0.009	24.203	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	156	THR	0	-0.010	-0.035	27.644	0.001	0.001	0.000	0.000	0.000	0.000
138	A	157	MET	0	-0.051	-0.032	30.230	0.003	0.003	0.000	0.000	0.000	0.000
139	A	158	SER	0	0.013	0.001	30.422	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	159	ASP	-1	-0.849	-0.868	25.978	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	160	ILE	0	0.016	0.003	26.490	0.003	0.003	0.000	0.000	0.000	0.000
142	A	161	SER	0	0.003	0.009	28.149	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	162	LEU	0	0.060	0.033	28.759	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	163	ARG	1	0.953	0.986	30.843	0.054	0.054	0.000	0.000	0.000	0.000
145	A	164	GLN	0	-0.025	-0.016	26.497	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	165	GLY	0	0.078	0.047	26.859	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	166	VAL	0	-0.067	-0.046	23.122	0.007	0.007	0.000	0.000	0.000	0.000
148	A	167	VAL	0	0.008	0.001	22.735	0.000	0.000	0.000	0.000	0.000	0.000
149	A	168	ARG	1	0.783	0.862	22.153	0.048	0.048	0.000	0.000	0.000	0.000
150	A	169	VAL	0	-0.029	-0.024	19.036	0.012	0.012	0.000	0.000	0.000	0.000
151	A	170	ILE	0	0.032	0.020	19.666	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	171	GLY	0	0.002	-0.012	17.648	0.031	0.031	0.000	0.000	0.000	0.000
153	A	172	LYS	1	0.768	0.877	13.009	0.090	0.090	0.000	0.000	0.000	0.000
154	A	173	GLY	0	-0.019	-0.024	17.080	-0.047	-0.047	0.000	0.000	0.000	0.000
155	A	174	ASN	0	0.023	-0.002	19.625	0.033	0.033	0.000	0.000	0.000	0.000
156	A	175	LYS	1	0.916	0.988	13.587	0.391	0.391	0.000	0.000	0.000	0.000
157	A	176	GLU	-1	-0.832	-0.902	18.341	-0.059	-0.059	0.000	0.000	0.000	0.000
158	A	177	ARG	1	0.821	0.909	14.745	-0.118	-0.118	0.000	0.000	0.000	0.000
159	A	178	LEU	0	0.029	0.015	18.327	0.033	0.033	0.000	0.000	0.000	0.000
160	A	179	VAL	0	-0.040	-0.018	16.991	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	180	PRO	0	0.050	0.003	18.653	0.003	0.003	0.000	0.000	0.000	0.000
162	A	181	LEU	0	-0.067	-0.018	21.355	0.035	0.035	0.000	0.000	0.000	0.000
163	A	182	GLY	0	0.035	0.014	24.085	0.026	0.026	0.000	0.000	0.000	0.000
164	A	183	GLU	-1	-0.870	-0.954	25.060	0.049	0.049	0.000	0.000	0.000	0.000
165	A	184	GLU	-1	-0.859	-0.919	28.187	0.131	0.131	0.000	0.000	0.000	0.000
166	A	185	ALA	0	-0.022	-0.003	26.611	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	186	VAL	0	-0.024	-0.017	27.922	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	187	TYR	0	0.097	0.062	30.233	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	188	TRP	0	-0.004	-0.027	31.167	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	189	LEU	0	-0.046	-0.025	28.203	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	190	GLU	-1	-0.925	-0.967	32.636	0.026	0.026	0.000	0.000	0.000	0.000
172	A	191	THR	0	0.005	0.009	35.533	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	192	TYR	0	-0.030	-0.041	33.828	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	193	LEU	0	-0.079	-0.059	33.887	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	194	GLU	-1	-0.923	-0.945	37.607	0.022	0.022	0.000	0.000	0.000	0.000
176	A	195	HIS	0	0.008	-0.012	40.496	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	196	GLY	0	0.001	-0.015	39.302	0.004	0.004	0.000	0.000	0.000	0.000
178	A	197	ARG	1	0.809	0.913	35.798	-0.038	-0.038	0.000	0.000	0.000	0.000
179	A	198	PRO	0	0.043	0.010	39.168	0.000	0.000	0.000	0.000	0.000	0.000
180	A	199	TRP	0	0.016	0.015	42.581	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	200	LEU	0	-0.095	-0.044	38.307	0.002	0.002	0.000	0.000	0.000	0.000
182	A	201	LEU	0	-0.061	-0.031	39.246	0.000	0.000	0.000	0.000	0.000	0.000
183	A	202	ASN	0	-0.043	-0.018	43.066	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	203	GLY	0	0.015	0.011	45.873	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	204	VAL	0	0.002	0.020	42.964	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	205	SER	0	-0.045	-0.031	41.697	0.002	0.002	0.000	0.000	0.000	0.000
187	A	206	ILE	0	0.002	-0.011	36.859	0.002	0.002	0.000	0.000	0.000	0.000
188	A	207	ASP	-1	-0.849	-0.921	33.556	0.018	0.018	0.000	0.000	0.000	0.000
189	A	208	VAL	0	0.035	0.015	32.545	0.002	0.002	0.000	0.000	0.000	0.000
190	A	209	LEU	0	0.041	0.049	28.957	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	210	PHE	0	0.014	-0.004	28.167	0.002	0.002	0.000	0.000	0.000	0.000
192	A	211	PRO	0	0.016	0.036	33.382	0.006	0.006	0.000	0.000	0.000	0.000
193	A	212	SER	0	-0.010	-0.023	36.236	0.007	0.007	0.000	0.000	0.000	0.000
194	A	213	GLN	0	0.067	0.025	38.092	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	214	ARG	1	0.926	0.970	41.427	-0.055	-0.055	0.000	0.000	0.000	0.000
196	A	215	ALA	0	0.027	0.016	40.273	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	216	GLN	0	-0.008	-0.007	38.419	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	217	GLN	0	0.032	0.020	31.138	0.008	0.008	0.000	0.000	0.000	0.000
199	A	218	MET	0	-0.020	0.025	32.243	0.002	0.002	0.000	0.000	0.000	0.000
200	A	219	THR	0	0.071	0.003	30.670	0.004	0.004	0.000	0.000	0.000	0.000
201	A	220	ARG	1	0.957	0.975	25.194	-0.189	-0.189	0.000	0.000	0.000	0.000
202	A	221	GLN	0	0.002	-0.001	28.577	0.004	0.004	0.000	0.000	0.000	0.000
203	A	222	THR	0	-0.042	-0.016	31.322	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	223	PHE	0	0.067	0.007	28.686	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	224	TRP	0	0.017	0.018	25.813	0.008	0.008	0.000	0.000	0.000	0.000
206	A	225	HIS	0	-0.009	-0.008	30.847	0.009	0.009	0.000	0.000	0.000	0.000
207	A	226	ARG	1	0.814	0.894	33.548	-0.122	-0.122	0.000	0.000	0.000	0.000
208	A	227	ILE	0	0.038	0.034	27.596	0.003	0.003	0.000	0.000	0.000	0.000
209	A	228	LYS	1	0.833	0.911	31.776	-0.187	-0.187	0.000	0.000	0.000	0.000
210	A	229	HIS	0	-0.035	0.015	33.728	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	230	TYR	0	0.041	-0.027	33.194	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	231	ALA	0	-0.010	-0.018	31.646	0.004	0.004	0.000	0.000	0.000	0.000
213	A	232	VAL	0	-0.035	-0.028	33.412	0.002	0.002	0.000	0.000	0.000	0.000
214	A	233	LEU	0	-0.007	0.006	36.796	0.000	0.000	0.000	0.000	0.000	0.000
215	A	234	ALA	0	-0.007	0.014	33.829	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	235	GLY	0	-0.024	-0.017	35.389	0.007	0.007	0.000	0.000	0.000	0.000
217	A	236	ILE	0	-0.075	-0.031	30.004	0.012	0.012	0.000	0.000	0.000	0.000
218	A	237	ASP	-1	-0.837	-0.914	32.403	0.219	0.219	0.000	0.000	0.000	0.000
219	A	238	SER	0	0.018	-0.001	32.080	0.011	0.011	0.000	0.000	0.000	0.000
220	A	239	GLU	-1	-0.882	-0.940	32.211	0.188	0.188	0.000	0.000	0.000	0.000
221	A	240	LYS	1	0.872	0.931	30.083	-0.236	-0.236	0.000	0.000	0.000	0.000
222	A	241	LEU	0	0.001	0.030	26.618	0.029	0.029	0.000	0.000	0.000	0.000
223	A	242	SER	0	0.032	0.009	23.952	0.001	0.001	0.000	0.000	0.000	0.000
224	A	243	PRO	0	0.001	-0.013	22.171	0.019	0.019	0.000	0.000	0.000	0.000
225	A	244	HIS	0	0.038	0.036	18.607	0.008	0.008	0.000	0.000	0.000	0.000
226	A	245	VAL	0	0.012	0.027	19.657	0.055	0.055	0.000	0.000	0.000	0.000
227	A	246	LEU	0	0.013	0.016	21.891	0.015	0.015	0.000	0.000	0.000	0.000
228	A	247	ARG	1	0.801	0.880	13.829	-0.627	-0.627	0.000	0.000	0.000	0.000
229	A	248	HIS	0	0.058	0.014	15.387	-0.068	-0.068	0.000	0.000	0.000	0.000
230	A	249	ALA	0	0.014	0.004	18.590	0.019	0.019	0.000	0.000	0.000	0.000
231	A	250	PHE	0	0.018	-0.006	21.372	-0.022	-0.022	0.000	0.000	0.000	0.000
232	A	251	ALA	0	0.017	0.013	16.498	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	252	THR	0	-0.034	-0.020	18.392	0.037	0.037	0.000	0.000	0.000	0.000
234	A	253	HIS	0	-0.027	-0.009	19.269	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	254	LEU	0	0.026	0.017	19.020	-0.026	-0.026	0.000	0.000	0.000	0.000
236	A	255	LEU	0	-0.009	-0.004	15.265	-0.025	-0.025	0.000	0.000	0.000	0.000
237	A	256	ASN	0	-0.061	-0.032	19.162	0.010	0.010	0.000	0.000	0.000	0.000
238	A	257	HIS	1	0.790	0.880	21.781	-0.318	-0.318	0.000	0.000	0.000	0.000
239	A	258	GLY	0	-0.016	0.001	23.003	-0.029	-0.029	0.000	0.000	0.000	0.000
240	A	259	ALA	0	-0.008	0.002	23.914	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	260	ASP	-1	-0.817	-0.904	21.819	0.161	0.161	0.000	0.000	0.000	0.000
242	A	261	LEU	0	-0.016	-0.001	18.868	-0.027	-0.027	0.000	0.000	0.000	0.000
243	A	262	ARG	1	0.956	0.953	20.004	0.015	0.015	0.000	0.000	0.000	0.000
244	A	263	VAL	0	-0.010	0.007	18.533	0.036	0.036	0.000	0.000	0.000	0.000
245	A	264	VAL	0	0.017	0.008	14.931	-0.030	-0.030	0.000	0.000	0.000	0.000
246	A	265	GLN	0	0.042	0.015	14.888	0.134	0.134	0.000	0.000	0.000	0.000
247	A	266	MET	0	-0.055	-0.016	16.831	0.033	0.033	0.000	0.000	0.000	0.000
248	A	267	LEU	0	0.008	-0.012	12.243	-0.112	-0.112	0.000	0.000	0.000	0.000
249	A	268	LEU	0	-0.057	-0.014	10.526	0.098	0.098	0.000	0.000	0.000	0.000
250	A	269	GLY	0	0.010	0.007	12.285	0.080	0.080	0.000	0.000	0.000	0.000
251	A	270	HIS	0	-0.026	-0.008	15.431	0.086	0.086	0.000	0.000	0.000	0.000
252	A	271	SER	0	-0.009	-0.013	10.182	0.085	0.085	0.000	0.000	0.000	0.000
253	A	272	ASP	-1	-0.930	-0.959	11.239	1.312	1.312	0.000	0.000	0.000	0.000
254	A	273	LEU	0	-0.026	0.001	10.866	0.393	0.393	0.000	0.000	0.000	0.000
255	A	274	SER	0	0.038	0.023	9.340	-0.106	-0.106	0.000	0.000	0.000	0.000
256	A	275	THR	0	-0.030	-0.038	11.415	-0.148	-0.148	0.000	0.000	0.000	0.000
257	A	276	THR	0	-0.009	-0.036	9.491	-0.174	-0.174	0.000	0.000	0.000	0.000
258	A	277	GLN	0	-0.022	0.015	6.947	0.133	0.133	0.000	0.000	0.000	0.000
259	A	278	ILE	0	0.031	0.026	9.412	-0.180	-0.180	0.000	0.000	0.000	0.000
260	A	279	TYR	0	-0.028	-0.038	12.877	-0.117	-0.117	0.000	0.000	0.000	0.000
261	A	280	THR	0	-0.069	-0.020	8.530	-0.221	-0.221	0.000	0.000	0.000	0.000
262	A	281	HIS	0	0.018	-0.005	8.686	0.172	0.172	0.000	0.000	0.000	0.000
263	A	282	VAL	0	0.007	0.032	12.315	-0.156	-0.156	0.000	0.000	0.000	0.000
264	A	283	ALA	0	-0.009	-0.009	14.380	-0.088	-0.088	0.000	0.000	0.000	0.000
265	A	284	THR	0	-0.042	-0.042	11.972	-0.127	-0.127	0.000	0.000	0.000	0.000
266	A	285	GLU	-1	-0.769	-0.862	14.431	-0.113	-0.113	0.000	0.000	0.000	0.000
267	A	286	ARG	1	0.781	0.869	17.004	-0.213	-0.213	0.000	0.000	0.000	0.000
268	A	287	LEU	0	0.016	-0.001	16.855	-0.021	-0.021	0.000	0.000	0.000	0.000
269	A	288	ARG	1	0.796	0.895	17.412	0.095	0.095	0.000	0.000	0.000	0.000
270	A	289	GLN	0	-0.083	-0.057	19.350	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	290	LEU	0	0.002	-0.002	22.408	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	291	HIS	0	-0.050	-0.010	19.870	0.015	0.015	0.000	0.000	0.000	0.000
273	A	292	GLN	0	-0.018	0.012	23.679	-0.004	-0.004	0.000	0.000	0.000	0.000

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