FMO DATABASE

FMODB ID: VQNV1

Calculation Name: 1CNV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CNV

Chain ID: A

ChEMBL ID:

UniProt ID: P49347

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	279
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4198647.327954
FMO2-HF: Nuclear repulsion	4086174.532979
FMO2-HF: Total energy	-112472.794975
FMO2-MP2: Total energy	-112801.850919

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:1:ASP)

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

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.
-83.956	-114.415	81.203	-30.233	-20.512	0.182

Interaction energy analysis for fragmet #1(A:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.789 / q_NPA : -0.835

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	3	SER	0	-0.043	-0.031	1.619	-38.474	-52.134	33.885	-12.781	-7.445	0.097
4	A	4	SER	0	-0.041	-0.044	1.590	-31.882	-45.483	29.322	-9.930	-5.791	0.039
5	A	5	THR	0	-0.059	-0.031	3.877	-10.948	-10.641	0.018	-0.081	-0.244	0.001
6	A	6	GLU	-1	-0.861	-0.925	6.214	23.812	23.812	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.015	-0.022	9.126	-0.677	-0.677	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.020	0.017	12.463	-0.907	-0.907	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.046	-0.018	15.481	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.009	-0.021	18.992	-0.392	-0.392	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.035	-0.048	22.391	-0.076	-0.076	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.016	-0.024	25.268	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.026	-0.002	28.931	-0.190	-0.190	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.769	0.858	30.968	-8.658	-8.658	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.837	-0.913	31.300	9.552	9.552	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.766	-0.883	27.125	12.130	12.130	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.044	-0.015	27.812	0.372	0.372	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.004	-0.003	29.783	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.050	0.040	24.696	0.426	0.426	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.888	0.900	25.727	-9.696	-9.696	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.899	-0.965	26.035	11.351	11.351	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.025	-0.012	22.235	0.493	0.493	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.064	-0.029	21.403	1.080	1.080	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.915	0.953	21.124	-10.861	-10.861	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.073	-0.032	20.441	0.332	0.332	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.074	-0.036	17.354	0.769	0.769	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.021	-0.010	15.796	1.200	1.200	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.043	-0.050	14.891	0.841	0.841	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.878	0.946	11.509	-21.359	-21.359	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.001	0.014	13.593	-0.808	-0.808	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.003	-0.004	16.724	0.083	0.083	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.003	0.011	17.322	-0.359	-0.359	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.036	0.023	22.235	-0.263	-0.263	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.086	-0.062	25.088	0.060	0.060	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.022	-0.001	25.498	-0.078	-0.078	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.011	0.022	29.581	-0.332	-0.332	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.859	-0.941	31.629	9.217	9.217	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.877	0.935	33.583	-8.378	-8.378	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.014	-0.019	31.794	-0.047	-0.047	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.093	0.042	37.650	0.061	0.061	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.114	-0.052	35.548	-0.261	-0.261	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.921	-0.953	42.520	6.534	6.534	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.055	-0.007	40.005	-0.097	-0.097	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.841	0.895	40.480	-7.132	-7.132	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.882	0.942	39.747	-7.658	-7.658	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.001	0.011	36.105	-0.094	-0.094	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.855	-0.918	37.643	8.219	8.219	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.059	-0.034	31.482	0.150	0.150	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.896	-0.954	35.226	7.805	7.805	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.030	0.005	30.578	0.198	0.198	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.757	-0.880	34.061	8.456	8.456	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.027	0.007	34.819	0.213	0.213	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.061	-0.027	32.259	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	CYS	0	0.015	-0.025	34.536	0.112	0.112	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.114	0.055	37.172	0.123	0.123	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.010	-0.007	39.382	-0.141	-0.141	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.055	-0.027	41.993	0.055	0.055	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.010	0.035	38.450	-0.057	-0.057	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.072	-0.033	41.839	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.006	0.004	37.341	-0.186	-0.186	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.017	0.018	39.606	0.113	0.113	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.060	0.035	34.681	0.259	0.259	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.052	-0.016	34.697	0.121	0.121	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.029	-0.023	30.625	0.166	0.166	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.804	-0.871	31.080	9.531	9.531	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.006	-0.016	31.040	0.341	0.341	0.000	0.000	0.000	0.000
67	A	68	GLN	0	0.011	0.003	29.012	0.547	0.547	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.054	0.033	26.381	0.524	0.524	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.849	0.918	26.018	-9.321	-9.321	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.856	-0.913	26.668	11.108	11.108	0.000	0.000	0.000	0.000
71	A	73	GLN	0	0.005	-0.005	22.089	0.171	0.171	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.885	0.958	22.255	-10.849	-10.849	0.000	0.000	0.000	0.000
73	A	75	MET	0	-0.083	-0.032	21.053	0.117	0.117	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.012	0.004	18.286	0.860	0.860	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.090	-0.032	17.251	1.121	1.121	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.922	0.961	15.854	-17.569	-17.569	0.000	0.000	0.000	0.000
77	A	79	VAL	0	-0.006	-0.016	19.089	0.233	0.233	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.040	0.019	17.620	-0.211	-0.211	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.011	0.010	22.661	-0.217	-0.217	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.019	-0.014	23.933	0.253	0.253	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.016	-0.020	25.587	-0.525	-0.525	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.018	0.002	27.445	0.296	0.296	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.045	0.024	27.778	-0.155	-0.155	0.000	0.000	0.000	0.000
84	A	86	PRO	0	-0.033	-0.017	27.954	-0.332	-0.332	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.848	0.921	30.729	-9.478	-9.478	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.043	0.026	33.624	0.142	0.142	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.059	-0.031	36.289	-0.104	-0.104	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.014	-0.002	30.740	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	91	SER	0	0.052	0.023	35.639	0.027	0.027	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.037	0.025	33.464	-0.053	-0.053	0.000	0.000	0.000	0.000
91	A	94	SER	0	0.076	0.025	38.679	-0.177	-0.177	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.027	0.007	37.727	0.169	0.169	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.897	-0.944	38.403	7.384	7.384	0.000	0.000	0.000	0.000
94	A	97	TYR	0	-0.037	-0.044	36.988	0.152	0.152	0.000	0.000	0.000	0.000
95	A	98	ALA	0	0.018	0.016	34.402	0.167	0.167	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.844	0.925	34.944	-8.460	-8.460	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.794	-0.877	36.636	7.608	7.608	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.047	-0.022	33.269	0.064	0.064	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.049	0.021	32.237	0.204	0.204	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.831	-0.920	32.888	8.865	8.865	0.000	0.000	0.000	0.000
101	A	104	TYR	0	-0.082	-0.032	35.144	-0.093	-0.093	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.015	-0.008	29.569	0.049	0.049	0.000	0.000	0.000	0.000
103	A	106	HIS	0	0.085	0.042	30.717	0.365	0.365	0.000	0.000	0.000	0.000
104	A	107	THR	0	-0.083	-0.040	32.076	-0.044	-0.044	0.000	0.000	0.000	0.000
105	A	108	TYR	0	-0.066	-0.061	34.700	-0.251	-0.251	0.000	0.000	0.000	0.000
106	A	109	PHE	0	0.004	0.010	29.616	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	110	LEU	0	0.001	0.021	26.149	0.335	0.335	0.000	0.000	0.000	0.000
108	A	111	SER	0	0.010	-0.011	29.046	0.055	0.055	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.899	-0.922	31.426	9.474	9.474	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.902	0.966	33.730	-8.247	-8.247	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.888	0.926	36.548	-7.983	-7.983	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.857	-0.929	36.759	8.522	8.522	0.000	0.000	0.000	0.000
113	A	116	GLY	0	0.005	0.001	36.050	-0.186	-0.186	0.000	0.000	0.000	0.000
114	A	117	PRO	0	-0.005	0.001	34.811	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.024	-0.015	29.643	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	119	GLY	0	0.013	0.012	33.427	0.170	0.170	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.868	0.939	35.103	-8.725	-8.725	0.000	0.000	0.000	0.000
118	A	121	VAL	0	-0.031	-0.023	29.558	0.171	0.171	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.020	0.005	28.224	-0.244	-0.244	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.029	-0.021	25.193	0.357	0.357	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.777	-0.882	20.192	14.684	14.684	0.000	0.000	0.000	0.000
122	A	125	GLY	0	0.033	0.017	21.290	0.494	0.494	0.000	0.000	0.000	0.000
123	A	126	ILE	0	-0.050	-0.006	22.484	-0.396	-0.396	0.000	0.000	0.000	0.000
124	A	127	HIS	0	0.003	0.015	19.564	0.395	0.395	0.000	0.000	0.000	0.000
125	A	128	PHE	0	0.012	-0.004	22.870	-0.578	-0.578	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.799	-0.889	23.849	12.959	12.959	0.000	0.000	0.000	0.000
127	A	130	ILE	0	-0.022	-0.023	25.046	-0.408	-0.408	0.000	0.000	0.000	0.000
128	A	131	GLN	0	-0.078	-0.047	25.454	-0.265	-0.265	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.921	0.944	28.651	-9.147	-9.147	0.000	0.000	0.000	0.000
130	A	133	PRO	0	0.000	0.032	31.138	-0.168	-0.168	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.089	-0.050	33.907	-0.147	-0.147	0.000	0.000	0.000	0.000
132	A	135	ASP	-1	-0.871	-0.950	36.363	8.138	8.138	0.000	0.000	0.000	0.000
133	A	136	GLU	-1	-0.860	-0.940	32.423	8.821	8.821	0.000	0.000	0.000	0.000
134	A	137	LEU	0	-0.019	0.010	33.009	0.207	0.207	0.000	0.000	0.000	0.000
135	A	138	ASN	0	-0.031	-0.036	34.494	-0.067	-0.067	0.000	0.000	0.000	0.000
136	A	139	TRP	0	0.014	-0.001	29.188	0.225	0.225	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.811	-0.918	28.944	9.820	9.820	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.018	0.000	30.022	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	142	LEU	0	0.011	0.011	30.171	0.010	0.010	0.000	0.000	0.000	0.000
140	A	143	LEU	0	-0.037	-0.009	24.047	0.095	0.095	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.806	-0.893	27.752	11.032	11.032	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.858	-0.933	29.747	8.793	8.793	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.039	-0.021	27.428	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	147	TYR	0	-0.020	-0.009	23.326	0.371	0.371	0.000	0.000	0.000	0.000
145	A	148	GLN	0	0.035	0.014	27.458	0.107	0.107	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.039	-0.015	30.712	-0.107	-0.107	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.842	0.929	20.721	-13.972	-13.972	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.880	-0.936	27.374	11.146	11.146	0.000	0.000	0.000	0.000
149	A	152	VAL	0	-0.085	-0.031	29.395	-0.195	-0.195	0.000	0.000	0.000	0.000
150	A	153	TYR	0	-0.063	-0.040	30.912	-0.312	-0.312	0.000	0.000	0.000	0.000
151	A	154	GLN	0	-0.078	-0.032	28.157	0.281	0.281	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.056	-0.017	26.808	0.092	0.092	0.000	0.000	0.000	0.000
153	A	156	THR	0	-0.008	-0.021	21.726	0.132	0.132	0.000	0.000	0.000	0.000
154	A	157	PHE	0	-0.012	0.017	21.318	0.695	0.695	0.000	0.000	0.000	0.000
155	A	158	LEU	0	-0.023	-0.018	16.265	0.081	0.081	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.007	-0.004	20.157	-0.610	-0.610	0.000	0.000	0.000	0.000
157	A	160	SER	0	-0.017	-0.030	18.134	0.717	0.717	0.000	0.000	0.000	0.000
158	A	161	ALA	0	0.045	0.034	19.124	-0.827	-0.827	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.028	0.007	19.159	1.007	1.007	0.000	0.000	0.000	0.000
160	A	163	PRO	0	-0.005	0.028	19.477	-0.648	-0.648	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.028	0.006	21.160	0.505	0.505	0.000	0.000	0.000	0.000
162	A	165	CYS	0	-0.053	-0.042	19.526	0.277	0.277	0.000	0.000	0.000	0.000
163	A	166	LEU	0	0.000	0.010	20.765	0.310	0.310	0.000	0.000	0.000	0.000
164	A	167	SER	0	-0.024	0.016	21.219	-0.344	-0.344	0.000	0.000	0.000	0.000
165	A	168	PRO	0	-0.014	-0.014	23.321	-0.132	-0.132	0.000	0.000	0.000	0.000
166	A	169	ASP	-1	-0.778	-0.901	23.902	11.697	11.697	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.900	-0.931	25.791	9.326	9.326	0.000	0.000	0.000	0.000
168	A	171	TYR	0	-0.046	-0.054	28.345	-0.269	-0.269	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.023	-0.028	23.684	-0.060	-0.060	0.000	0.000	0.000	0.000
170	A	173	ASP	-1	-0.889	-0.925	25.092	11.963	11.963	0.000	0.000	0.000	0.000
171	A	174	ASN	0	0.011	-0.001	26.115	0.294	0.294	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.029	0.008	26.077	0.054	0.054	0.000	0.000	0.000	0.000
173	A	176	ILE	0	-0.018	0.001	20.615	0.376	0.376	0.000	0.000	0.000	0.000
174	A	177	GLN	0	-0.084	-0.044	22.567	0.514	0.514	0.000	0.000	0.000	0.000
175	A	178	THR	0	-0.054	-0.025	24.845	0.035	0.035	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.850	0.915	21.035	-12.563	-12.563	0.000	0.000	0.000	0.000
177	A	180	HIS	1	0.811	0.880	21.019	-11.240	-11.240	0.000	0.000	0.000	0.000
178	A	181	PHE	0	0.014	0.035	19.362	-0.123	-0.123	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.817	-0.917	16.646	15.684	15.684	0.000	0.000	0.000	0.000
180	A	183	TYR	0	-0.058	-0.035	11.851	1.016	1.016	0.000	0.000	0.000	0.000
181	A	184	ILE	0	0.006	0.001	14.646	-1.320	-1.320	0.000	0.000	0.000	0.000
182	A	185	PHE	0	-0.019	-0.025	14.042	1.405	1.405	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.006	0.016	15.637	-1.023	-1.023	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.931	0.980	16.991	-12.233	-12.233	0.000	0.000	0.000	0.000
185	A	188	PHE	0	-0.025	-0.026	14.191	-0.607	-0.607	0.000	0.000	0.000	0.000
186	A	189	TYR	0	-0.091	-0.088	18.964	-0.202	-0.202	0.000	0.000	0.000	0.000
187	A	190	ASN	0	-0.013	0.008	22.235	-0.386	-0.386	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.700	-0.835	24.084	11.176	11.176	0.000	0.000	0.000	0.000
189	A	192	ARG	1	0.924	0.948	24.224	-9.596	-9.596	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.105	-0.058	25.230	0.187	0.187	0.000	0.000	0.000	0.000
191	A	195	GLN	0	0.042	0.036	19.602	0.888	0.888	0.000	0.000	0.000	0.000
192	A	196	TYR	0	0.009	-0.003	17.869	-0.159	-0.159	0.000	0.000	0.000	0.000
193	A	197	SER	0	-0.024	-0.012	19.902	-0.803	-0.803	0.000	0.000	0.000	0.000
194	A	198	THR	0	0.024	-0.015	21.808	0.569	0.569	0.000	0.000	0.000	0.000
195	A	199	GLY	0	-0.002	0.016	21.732	-0.457	-0.457	0.000	0.000	0.000	0.000
196	A	200	ASN	0	-0.026	-0.013	21.407	0.215	0.215	0.000	0.000	0.000	0.000
197	A	201	ILE	0	0.048	0.020	14.658	-0.186	-0.186	0.000	0.000	0.000	0.000
198	A	202	GLN	0	0.003	-0.006	17.339	0.705	0.705	0.000	0.000	0.000	0.000
199	A	203	ARG	1	0.893	0.945	19.204	-11.396	-11.396	0.000	0.000	0.000	0.000
200	A	204	ILE	0	0.057	0.045	15.022	-0.031	-0.031	0.000	0.000	0.000	0.000
201	A	205	ARG	1	0.898	0.955	13.408	-17.768	-17.768	0.000	0.000	0.000	0.000
202	A	206	ASN	0	-0.021	-0.014	15.299	0.553	0.553	0.000	0.000	0.000	0.000
203	A	207	ALA	0	0.051	0.032	17.997	-0.080	-0.080	0.000	0.000	0.000	0.000
204	A	208	TRP	0	0.024	0.004	8.515	-0.225	-0.225	0.000	0.000	0.000	0.000
205	A	209	LEU	0	-0.033	-0.017	14.393	0.418	0.418	0.000	0.000	0.000	0.000
206	A	210	SER	0	-0.028	-0.026	15.334	-0.384	-0.384	0.000	0.000	0.000	0.000
207	A	211	TRP	0	0.032	0.009	15.543	-0.112	-0.112	0.000	0.000	0.000	0.000
208	A	212	THR	0	-0.031	-0.010	11.559	-0.093	-0.093	0.000	0.000	0.000	0.000
209	A	213	LYS	1	0.745	0.859	13.866	-18.388	-18.388	0.000	0.000	0.000	0.000
210	A	214	SER	0	0.037	0.020	17.828	-0.353	-0.353	0.000	0.000	0.000	0.000
211	A	215	VAL	0	0.042	0.043	16.328	-0.554	-0.554	0.000	0.000	0.000	0.000
212	A	216	TYR	0	-0.058	-0.005	16.826	0.907	0.907	0.000	0.000	0.000	0.000
213	A	217	PRO	0	0.101	0.043	15.897	-0.530	-0.530	0.000	0.000	0.000	0.000
214	A	218	ARG	1	0.855	0.913	13.459	-15.488	-15.488	0.000	0.000	0.000	0.000
215	A	219	ASP	-1	-0.827	-0.909	11.283	20.333	20.333	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.835	0.908	1.882	-81.764	-88.504	16.267	-5.976	-3.551	0.057
217	A	221	ASN	0	0.039	0.025	8.805	0.468	0.468	0.000	0.000	0.000	0.000
218	A	222	LEU	0	0.007	0.016	10.214	-1.873	-1.873	0.000	0.000	0.000	0.000
219	A	223	PHE	0	0.018	0.012	9.778	3.184	3.184	0.000	0.000	0.000	0.000
220	A	224	LEU	0	-0.048	-0.023	9.900	-1.611	-1.611	0.000	0.000	0.000	0.000
221	A	225	GLU	-1	-0.777	-0.848	13.378	15.620	15.620	0.000	0.000	0.000	0.000
222	A	226	LEU	0	-0.021	-0.027	14.281	-0.492	-0.492	0.000	0.000	0.000	0.000
223	A	227	PRO	0	0.009	0.025	18.072	-0.043	-0.043	0.000	0.000	0.000	0.000
224	A	228	ALA	0	0.030	0.010	20.325	0.531	0.531	0.000	0.000	0.000	0.000
225	A	229	SER	0	0.013	-0.009	21.338	-0.110	-0.110	0.000	0.000	0.000	0.000
226	A	230	GLN	0	0.003	-0.012	24.328	-0.022	-0.022	0.000	0.000	0.000	0.000
227	A	231	ALA	0	0.008	0.006	26.227	-0.224	-0.224	0.000	0.000	0.000	0.000
228	A	232	THR	0	0.007	0.014	25.055	-0.152	-0.152	0.000	0.000	0.000	0.000
229	A	233	ALA	0	-0.012	-0.005	24.356	0.158	0.158	0.000	0.000	0.000	0.000
230	A	234	PRO	0	0.013	0.014	26.444	-0.024	-0.024	0.000	0.000	0.000	0.000
231	A	235	GLY	0	-0.004	0.008	28.421	-0.276	-0.276	0.000	0.000	0.000	0.000
232	A	236	GLY	0	-0.044	-0.022	26.018	0.051	0.051	0.000	0.000	0.000	0.000
233	A	237	GLY	0	0.072	0.014	21.785	0.094	0.094	0.000	0.000	0.000	0.000
234	A	238	TYR	0	-0.012	0.004	20.202	0.620	0.620	0.000	0.000	0.000	0.000
235	A	239	ILE	0	0.007	0.007	15.450	-0.301	-0.301	0.000	0.000	0.000	0.000
236	A	240	PRO	0	0.013	0.020	18.231	0.530	0.530	0.000	0.000	0.000	0.000
237	A	241	PRO	0	0.074	0.030	16.032	0.732	0.732	0.000	0.000	0.000	0.000
238	A	242	SER	0	0.018	0.008	14.754	1.312	1.312	0.000	0.000	0.000	0.000
239	A	243	ALA	0	0.017	0.018	15.217	0.827	0.827	0.000	0.000	0.000	0.000
240	A	244	LEU	0	0.016	0.009	11.650	0.725	0.725	0.000	0.000	0.000	0.000
241	A	245	ILE	0	0.023	-0.001	9.274	1.287	1.287	0.000	0.000	0.000	0.000
242	A	246	GLY	0	0.008	0.010	10.474	1.692	1.692	0.000	0.000	0.000	0.000
243	A	247	GLN	0	-0.054	-0.052	12.916	-0.474	-0.474	0.000	0.000	0.000	0.000
244	A	248	VAL	0	-0.016	-0.004	11.941	-0.788	-0.788	0.000	0.000	0.000	0.000
245	A	249	LEU	0	0.045	0.024	7.009	-0.101	-0.101	0.000	0.000	0.000	0.000
246	A	250	PRO	0	0.000	0.004	7.433	1.515	1.515	0.000	0.000	0.000	0.000
247	A	251	TYR	0	-0.075	-0.027	8.457	-0.920	-0.920	0.000	0.000	0.000	0.000
248	A	252	LEU	0	0.032	0.029	8.036	-2.555	-2.555	0.000	0.000	0.000	0.000
249	A	253	PRO	0	-0.029	-0.030	8.233	2.007	2.007	0.000	0.000	0.000	0.000
250	A	254	ASP	-1	-0.848	-0.916	8.472	21.865	21.865	0.000	0.000	0.000	0.000
251	A	255	LEU	0	-0.001	0.016	2.967	1.099	1.595	0.118	-0.166	-0.448	0.000
252	A	256	GLN	0	0.020	-0.020	2.708	8.776	10.936	1.593	-1.166	-2.587	-0.012
253	A	257	THR	0	-0.019	-0.011	4.151	1.877	2.027	-0.001	-0.017	-0.132	0.000
254	A	258	ARG	1	0.800	0.886	6.991	-22.832	-22.832	0.000	0.000	0.000	0.000
255	A	259	TYR	0	-0.040	-0.025	3.999	-5.709	-5.352	0.002	-0.114	-0.245	0.000
256	A	260	ALA	0	0.004	0.010	5.053	7.970	8.042	-0.001	-0.002	-0.069	0.000
257	A	261	GLY	0	0.049	0.020	7.048	2.130	2.130	0.000	0.000	0.000	0.000
258	A	262	ILE	0	-0.058	-0.020	8.462	-1.948	-1.948	0.000	0.000	0.000	0.000
259	A	263	ALA	0	0.021	0.016	11.954	-0.135	-0.135	0.000	0.000	0.000	0.000
260	A	264	LEU	0	-0.012	-0.012	15.433	-0.311	-0.311	0.000	0.000	0.000	0.000
261	A	265	TRP	0	0.060	0.039	18.228	-0.513	-0.513	0.000	0.000	0.000	0.000
262	A	266	ASN	0	0.008	-0.021	21.844	0.150	0.150	0.000	0.000	0.000	0.000
263	A	267	ARG	1	0.961	0.984	22.529	-13.400	-13.400	0.000	0.000	0.000	0.000
264	A	268	GLN	0	-0.043	-0.031	23.739	0.100	0.100	0.000	0.000	0.000	0.000
265	A	269	ALA	0	0.005	0.005	24.460	-0.037	-0.037	0.000	0.000	0.000	0.000
266	A	270	ASP	-1	-0.757	-0.835	19.913	16.961	16.961	0.000	0.000	0.000	0.000
267	A	271	LYS	1	0.885	0.947	22.566	-11.362	-11.362	0.000	0.000	0.000	0.000
268	A	272	GLU	-1	-0.924	-0.948	25.210	10.960	10.960	0.000	0.000	0.000	0.000
269	A	273	THR	0	-0.036	-0.023	23.047	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	274	GLY	0	-0.007	0.009	21.810	0.164	0.164	0.000	0.000	0.000	0.000
271	A	275	TYR	0	-0.044	-0.031	15.430	1.259	1.259	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.033	-0.026	15.806	1.140	1.140	0.000	0.000	0.000	0.000
273	A	277	THR	0	0.005	0.005	15.303	1.367	1.367	0.000	0.000	0.000	0.000
274	A	278	ASN	0	-0.069	-0.049	16.104	0.666	0.666	0.000	0.000	0.000	0.000
275	A	279	ILE	0	-0.009	0.007	11.239	0.767	0.767	0.000	0.000	0.000	0.000
276	A	280	ILE	0	0.020	0.009	11.416	2.235	2.235	0.000	0.000	0.000	0.000
277	A	281	ARG	1	0.884	0.956	11.590	-16.139	-16.139	0.000	0.000	0.000	0.000
278	A	282	TYR	0	-0.091	-0.054	11.354	-0.859	-0.859	0.000	0.000	0.000	0.000
279	A	283	LEU	0	-0.014	0.024	6.594	5.227	5.227	0.000	0.000	0.000	0.000

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