FMO DATABASE

FMODB ID: YV192

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4195468.237979
FMO2-HF: Nuclear repulsion	4082996.844971
FMO2-HF: Total energy	-112471.393008
FMO2-MP2: Total energy	-112800.375107

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.
-54.685	-46.611	18.923	-11.715	-15.284	0.08

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 : -0.851 / q_NPA : -0.921

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	-0.021	0.009	2.080	-22.825	-19.740	5.991	-4.232	-4.844	0.039
4	A	4	SER	0	-0.055	-0.026	1.940	-34.953	-34.793	11.141	-5.283	-6.018	0.044
5	A	5	THR	0	-0.035	-0.024	3.841	-10.392	-10.135	0.018	-0.045	-0.231	0.001
6	A	6	GLU	-1	-0.906	-0.943	5.957	24.690	24.690	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.023	-0.020	8.810	-0.751	-0.751	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.015	0.012	12.047	-0.732	-0.732	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.050	-0.018	14.933	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.004	-0.008	18.435	-0.294	-0.294	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.050	-0.053	21.754	-0.063	-0.063	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.013	-0.021	24.735	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.035	0.000	28.363	-0.187	-0.187	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.961	0.992	30.487	-8.411	-8.411	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.900	-0.964	30.738	9.481	9.481	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.755	-0.882	26.699	11.631	11.631	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.052	-0.021	27.484	0.354	0.354	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.010	-0.010	29.455	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.064	0.047	24.377	0.384	0.384	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.894	0.909	25.549	-9.533	-9.533	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.917	-0.970	25.987	11.089	11.089	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.028	-0.007	22.022	0.485	0.485	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.055	-0.039	21.314	1.049	1.049	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.948	0.978	21.082	-10.608	-10.608	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.069	-0.022	20.211	0.366	0.366	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.048	-0.028	17.245	1.032	1.032	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.015	0.003	15.718	1.419	1.419	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.063	-0.058	14.801	0.706	0.706	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.933	0.972	11.160	-22.291	-22.291	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.011	0.018	13.218	-0.629	-0.629	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.004	-0.003	16.333	0.063	0.063	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.004	0.011	16.717	-0.298	-0.298	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.034	0.017	21.632	-0.244	-0.244	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.103	-0.068	24.196	0.041	0.041	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.030	-0.002	24.658	-0.082	-0.082	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.002	0.033	28.830	-0.313	-0.313	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.911	-0.970	30.807	9.095	9.095	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.929	0.958	32.742	-8.205	-8.205	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.018	-0.022	30.926	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.086	0.038	36.794	0.056	0.056	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.111	-0.051	34.692	-0.248	-0.248	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.914	-0.950	41.633	6.440	6.440	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.065	-0.010	39.197	-0.095	-0.095	0.000	0.000	0.000	0.000
44	A	44	ARG	1	1.005	1.004	39.685	-6.942	-6.942	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.861	0.930	39.068	-7.516	-7.516	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.010	0.016	35.409	-0.102	-0.102	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.856	-0.908	36.974	8.092	8.092	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.061	-0.036	30.854	0.153	0.153	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.933	-0.980	34.543	7.602	7.602	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.040	0.003	30.189	0.206	0.206	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.881	-0.960	33.449	8.159	8.159	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.016	-0.014	34.243	0.199	0.199	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.046	-0.027	31.825	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	54	CYS	0	0.016	-0.029	34.044	0.125	0.125	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.115	0.058	36.615	0.123	0.123	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.004	-0.013	38.825	-0.144	-0.144	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.012	0.002	41.542	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.032	0.008	37.989	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.072	-0.036	41.325	-0.038	-0.038	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.024	0.018	37.795	-0.213	-0.213	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.006	0.021	39.151	0.107	0.107	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.058	0.034	34.291	0.257	0.257	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.057	-0.024	34.220	0.112	0.112	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.025	-0.022	30.173	0.170	0.170	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.804	-0.885	30.838	9.308	9.308	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.028	-0.029	30.869	0.339	0.339	0.000	0.000	0.000	0.000
67	A	68	GLN	0	0.015	-0.001	28.884	0.535	0.535	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.068	0.042	26.082	0.498	0.498	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.900	0.955	25.884	-9.227	-9.227	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.909	-0.940	26.680	11.062	11.062	0.000	0.000	0.000	0.000
71	A	73	GLN	0	0.013	0.003	22.102	0.171	0.171	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.893	0.958	22.331	-10.709	-10.709	0.000	0.000	0.000	0.000
73	A	75	MET	0	-0.093	-0.036	21.065	0.167	0.167	0.000	0.000	0.000	0.000
74	A	76	GLY	0	-0.012	-0.005	18.337	0.808	0.808	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.083	-0.027	17.291	1.014	1.014	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.952	0.979	15.004	-18.529	-18.529	0.000	0.000	0.000	0.000
77	A	79	VAL	0	-0.007	-0.017	18.832	0.203	0.203	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.035	0.016	17.089	-0.145	-0.145	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.004	0.010	22.111	-0.210	-0.210	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.021	-0.014	23.213	0.250	0.250	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.021	-0.022	24.827	-0.505	-0.505	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.018	0.003	26.552	0.281	0.281	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.055	0.027	26.864	-0.144	-0.144	0.000	0.000	0.000	0.000
84	A	86	PRO	0	-0.027	-0.007	27.296	-0.308	-0.308	0.000	0.000	0.000	0.000
85	A	87	LYS	1	0.909	0.951	29.793	-9.130	-9.130	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.059	0.037	32.719	0.135	0.135	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.069	-0.033	35.386	-0.113	-0.113	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.003	0.002	29.889	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	91	SER	0	0.055	0.024	34.728	0.018	0.018	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.055	0.030	32.634	-0.050	-0.050	0.000	0.000	0.000	0.000
91	A	94	SER	0	0.069	0.025	37.887	-0.123	-0.123	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.034	0.009	36.987	0.160	0.160	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.900	-0.943	37.655	7.321	7.321	0.000	0.000	0.000	0.000
94	A	97	TYR	0	-0.027	-0.031	36.158	0.160	0.160	0.000	0.000	0.000	0.000
95	A	98	ALA	0	0.010	0.010	33.584	0.168	0.168	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.908	0.964	34.143	-8.303	-8.303	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.931	-0.971	35.902	7.634	7.634	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.049	-0.032	32.533	0.065	0.065	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.052	0.025	31.506	0.199	0.199	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.866	-0.938	32.229	8.707	8.707	0.000	0.000	0.000	0.000
101	A	104	TYR	0	-0.101	-0.055	34.276	-0.084	-0.084	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.025	-0.004	28.820	0.037	0.037	0.000	0.000	0.000	0.000
103	A	106	HIS	0	0.086	0.041	30.523	0.384	0.384	0.000	0.000	0.000	0.000
104	A	107	THR	0	-0.077	-0.034	31.530	-0.036	-0.036	0.000	0.000	0.000	0.000
105	A	108	TYR	0	-0.060	-0.062	34.164	-0.276	-0.276	0.000	0.000	0.000	0.000
106	A	109	PHE	0	0.011	0.018	29.024	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	110	LEU	0	0.009	0.019	25.593	0.308	0.308	0.000	0.000	0.000	0.000
108	A	111	SER	0	0.006	-0.008	28.676	0.061	0.061	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.973	-0.968	31.120	9.556	9.556	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.889	0.960	33.446	-8.196	-8.196	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.864	0.907	36.169	-7.882	-7.882	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.859	-0.926	36.376	8.417	8.417	0.000	0.000	0.000	0.000
113	A	116	GLY	0	0.009	0.007	35.578	-0.178	-0.178	0.000	0.000	0.000	0.000
114	A	117	PRO	0	0.008	0.008	34.233	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.028	-0.017	29.136	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	119	GLY	0	0.020	0.017	33.083	0.175	0.175	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.925	0.972	34.737	-8.531	-8.531	0.000	0.000	0.000	0.000
118	A	121	VAL	0	-0.044	-0.027	29.208	0.170	0.170	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.032	0.009	27.738	-0.246	-0.246	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.051	-0.027	24.697	0.344	0.344	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.796	-0.902	19.958	13.988	13.988	0.000	0.000	0.000	0.000
122	A	125	GLY	0	0.031	0.018	20.838	0.492	0.492	0.000	0.000	0.000	0.000
123	A	126	ILE	0	-0.058	-0.008	21.924	-0.411	-0.411	0.000	0.000	0.000	0.000
124	A	127	HIS	0	0.022	0.019	18.555	0.426	0.426	0.000	0.000	0.000	0.000
125	A	128	PHE	0	0.012	-0.008	22.057	-0.563	-0.563	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.813	-0.904	22.979	12.781	12.781	0.000	0.000	0.000	0.000
127	A	130	ILE	0	-0.021	-0.023	24.101	-0.411	-0.411	0.000	0.000	0.000	0.000
128	A	131	GLN	0	-0.068	-0.035	24.377	-0.324	-0.324	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.915	0.943	27.752	-8.920	-8.920	0.000	0.000	0.000	0.000
130	A	133	PRO	0	-0.002	0.029	30.235	-0.172	-0.172	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.083	-0.048	33.013	-0.139	-0.139	0.000	0.000	0.000	0.000
132	A	135	ASP	-1	-0.893	-0.948	35.389	7.979	7.979	0.000	0.000	0.000	0.000
133	A	136	GLU	-1	-0.867	-0.946	31.593	8.709	8.709	0.000	0.000	0.000	0.000
134	A	137	LEU	0	-0.018	0.007	32.253	0.212	0.212	0.000	0.000	0.000	0.000
135	A	138	ASN	0	-0.041	-0.033	33.731	-0.076	-0.076	0.000	0.000	0.000	0.000
136	A	139	TRP	0	0.000	-0.005	28.359	0.216	0.216	0.000	0.000	0.000	0.000
137	A	140	ASP	-1	-0.856	-0.942	28.241	9.733	9.733	0.000	0.000	0.000	0.000
138	A	141	ASN	0	0.013	0.008	29.313	0.061	0.061	0.000	0.000	0.000	0.000
139	A	142	LEU	0	0.017	0.014	29.146	0.016	0.016	0.000	0.000	0.000	0.000
140	A	143	LEU	0	-0.040	-0.013	23.430	0.100	0.100	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.831	-0.910	27.240	10.882	10.882	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.918	-0.965	29.082	8.726	8.726	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.046	-0.032	26.615	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	147	TYR	0	-0.012	-0.007	22.797	0.385	0.385	0.000	0.000	0.000	0.000
145	A	148	GLN	0	0.051	0.021	26.806	0.205	0.205	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.042	-0.017	29.986	-0.117	-0.117	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.883	0.947	20.416	-13.731	-13.731	0.000	0.000	0.000	0.000
148	A	151	ASP	-1	-0.876	-0.932	27.139	11.085	11.085	0.000	0.000	0.000	0.000
149	A	152	VAL	0	-0.123	-0.053	28.918	-0.188	-0.188	0.000	0.000	0.000	0.000
150	A	153	TYR	0	-0.074	-0.048	30.482	-0.335	-0.335	0.000	0.000	0.000	0.000
151	A	154	GLN	0	-0.069	-0.019	27.762	0.392	0.392	0.000	0.000	0.000	0.000
152	A	155	SER	0	-0.023	-0.003	26.452	0.110	0.110	0.000	0.000	0.000	0.000
153	A	156	THR	0	-0.016	-0.022	21.448	0.127	0.127	0.000	0.000	0.000	0.000
154	A	157	PHE	0	-0.028	0.009	20.963	0.620	0.620	0.000	0.000	0.000	0.000
155	A	158	LEU	0	-0.021	-0.022	15.808	0.118	0.118	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.004	0.000	19.471	-0.628	-0.628	0.000	0.000	0.000	0.000
157	A	160	SER	0	-0.018	-0.031	17.335	0.672	0.672	0.000	0.000	0.000	0.000
158	A	161	ALA	0	0.032	0.029	18.266	-0.784	-0.784	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.032	0.016	18.271	0.932	0.932	0.000	0.000	0.000	0.000
160	A	163	PRO	0	-0.005	0.024	18.616	-0.652	-0.652	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.036	0.013	20.504	0.454	0.454	0.000	0.000	0.000	0.000
162	A	165	CYS	0	-0.036	-0.034	19.460	0.264	0.264	0.000	0.000	0.000	0.000
163	A	166	LEU	0	-0.010	0.005	20.719	0.318	0.318	0.000	0.000	0.000	0.000
164	A	167	SER	0	-0.028	0.017	21.224	-0.324	-0.324	0.000	0.000	0.000	0.000
165	A	168	PRO	0	-0.005	-0.012	23.285	-0.108	-0.108	0.000	0.000	0.000	0.000
166	A	169	ASP	-1	-0.782	-0.909	23.437	11.378	11.378	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.927	-0.970	25.392	9.147	9.147	0.000	0.000	0.000	0.000
168	A	171	TYR	0	-0.023	-0.016	27.705	-0.257	-0.257	0.000	0.000	0.000	0.000
169	A	172	LEU	0	-0.029	-0.033	22.811	-0.044	-0.044	0.000	0.000	0.000	0.000
170	A	173	ASP	-1	-0.930	-0.951	24.759	11.663	11.663	0.000	0.000	0.000	0.000
171	A	174	ASN	0	0.057	0.017	25.513	0.428	0.428	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.027	0.015	25.276	0.067	0.067	0.000	0.000	0.000	0.000
173	A	176	ILE	0	-0.017	-0.003	19.987	0.382	0.382	0.000	0.000	0.000	0.000
174	A	177	GLN	0	-0.054	-0.021	22.010	0.402	0.402	0.000	0.000	0.000	0.000
175	A	178	THR	0	-0.029	-0.012	24.332	0.071	0.071	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.846	0.913	20.683	-12.601	-12.601	0.000	0.000	0.000	0.000
177	A	180	HIS	1	0.813	0.886	20.521	-11.299	-11.299	0.000	0.000	0.000	0.000
178	A	181	PHE	0	0.023	0.043	18.559	-0.132	-0.132	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.852	-0.928	15.872	15.705	15.705	0.000	0.000	0.000	0.000
180	A	183	TYR	0	-0.052	-0.033	11.426	0.912	0.912	0.000	0.000	0.000	0.000
181	A	184	ILE	0	-0.003	-0.001	13.854	-1.248	-1.248	0.000	0.000	0.000	0.000
182	A	185	PHE	0	-0.011	-0.024	13.476	1.272	1.272	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.005	0.017	14.858	-0.954	-0.954	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.946	0.983	16.479	-11.879	-11.879	0.000	0.000	0.000	0.000
185	A	188	PHE	0	-0.040	-0.027	14.108	-0.545	-0.545	0.000	0.000	0.000	0.000
186	A	189	TYR	0	-0.102	-0.090	18.911	-0.176	-0.176	0.000	0.000	0.000	0.000
187	A	190	ASN	0	-0.012	0.007	22.173	-0.314	-0.314	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.706	-0.850	24.031	10.845	10.845	0.000	0.000	0.000	0.000
189	A	192	ARG	1	0.914	0.945	24.176	-9.412	-9.412	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.123	-0.069	25.186	0.172	0.172	0.000	0.000	0.000	0.000
191	A	195	GLN	0	0.052	0.044	19.556	0.849	0.849	0.000	0.000	0.000	0.000
192	A	196	TYR	0	-0.004	-0.008	17.688	-0.318	-0.318	0.000	0.000	0.000	0.000
193	A	197	SER	0	-0.028	-0.016	19.855	-0.759	-0.759	0.000	0.000	0.000	0.000
194	A	198	THR	0	0.044	-0.004	21.766	0.531	0.531	0.000	0.000	0.000	0.000
195	A	199	GLY	0	-0.015	0.009	21.718	-0.393	-0.393	0.000	0.000	0.000	0.000
196	A	200	ASN	0	-0.012	-0.009	21.373	0.200	0.200	0.000	0.000	0.000	0.000
197	A	201	ILE	0	0.040	0.017	14.592	-0.175	-0.175	0.000	0.000	0.000	0.000
198	A	202	GLN	0	-0.015	-0.012	17.304	0.463	0.463	0.000	0.000	0.000	0.000
199	A	203	ARG	1	0.916	0.961	19.173	-11.090	-11.090	0.000	0.000	0.000	0.000
200	A	204	ILE	0	0.068	0.052	14.956	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	205	ARG	1	0.908	0.963	13.434	-17.483	-17.483	0.000	0.000	0.000	0.000
202	A	206	ASN	0	-0.027	-0.016	15.270	0.567	0.567	0.000	0.000	0.000	0.000
203	A	207	ALA	0	0.050	0.030	17.931	-0.050	-0.050	0.000	0.000	0.000	0.000
204	A	208	TRP	0	0.028	0.006	8.522	-0.407	-0.407	0.000	0.000	0.000	0.000
205	A	209	LEU	0	-0.030	-0.017	14.364	0.365	0.365	0.000	0.000	0.000	0.000
206	A	210	SER	0	-0.020	-0.020	15.311	-0.311	-0.311	0.000	0.000	0.000	0.000
207	A	211	TRP	0	0.021	0.003	15.476	-0.088	-0.088	0.000	0.000	0.000	0.000
208	A	212	THR	0	-0.053	-0.021	11.564	-0.049	-0.049	0.000	0.000	0.000	0.000
209	A	213	LYS	1	0.865	0.927	14.470	-16.473	-16.473	0.000	0.000	0.000	0.000
210	A	214	SER	0	-0.007	0.002	17.815	-0.469	-0.469	0.000	0.000	0.000	0.000
211	A	215	VAL	0	0.044	0.044	15.716	-0.509	-0.509	0.000	0.000	0.000	0.000
212	A	216	TYR	0	-0.087	-0.018	16.499	0.997	0.997	0.000	0.000	0.000	0.000
213	A	217	PRO	0	0.100	0.035	15.622	-0.533	-0.533	0.000	0.000	0.000	0.000
214	A	218	ARG	1	0.908	0.931	13.569	-15.948	-15.948	0.000	0.000	0.000	0.000
215	A	219	ASP	-1	-0.831	-0.903	11.296	20.931	20.931	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.914	0.959	2.786	-62.363	-61.194	0.307	-0.640	-0.836	0.007
217	A	221	ASN	0	0.047	0.026	8.356	0.534	0.534	0.000	0.000	0.000	0.000
218	A	222	LEU	0	0.007	0.011	9.545	-1.758	-1.758	0.000	0.000	0.000	0.000
219	A	223	PHE	0	0.034	0.022	8.956	2.672	2.672	0.000	0.000	0.000	0.000
220	A	224	LEU	0	-0.049	-0.028	9.937	-1.401	-1.401	0.000	0.000	0.000	0.000
221	A	225	GLU	-1	-0.771	-0.851	12.840	15.054	15.054	0.000	0.000	0.000	0.000
222	A	226	LEU	0	-0.030	-0.036	13.962	-0.446	-0.446	0.000	0.000	0.000	0.000
223	A	227	PRO	0	0.008	0.028	17.600	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	228	ALA	0	0.035	0.011	19.909	0.469	0.469	0.000	0.000	0.000	0.000
225	A	229	SER	0	0.014	-0.010	20.851	-0.114	-0.114	0.000	0.000	0.000	0.000
226	A	230	GLN	0	0.014	-0.010	24.029	0.015	0.015	0.000	0.000	0.000	0.000
227	A	231	ALA	0	0.004	0.007	26.142	-0.206	-0.206	0.000	0.000	0.000	0.000
228	A	232	THR	0	-0.019	0.005	24.319	-0.128	-0.128	0.000	0.000	0.000	0.000
229	A	233	ALA	0	0.002	0.002	24.054	0.148	0.148	0.000	0.000	0.000	0.000
230	A	234	PRO	0	0.007	0.010	26.175	-0.025	-0.025	0.000	0.000	0.000	0.000
231	A	235	GLY	0	0.000	0.010	28.291	-0.258	-0.258	0.000	0.000	0.000	0.000
232	A	236	GLY	0	-0.044	-0.024	25.964	0.055	0.055	0.000	0.000	0.000	0.000
233	A	237	GLY	0	0.068	0.012	21.732	0.092	0.092	0.000	0.000	0.000	0.000
234	A	238	TYR	0	-0.005	0.006	20.148	0.556	0.556	0.000	0.000	0.000	0.000
235	A	239	ILE	0	-0.003	0.007	15.415	-0.262	-0.262	0.000	0.000	0.000	0.000
236	A	240	PRO	0	0.018	0.022	18.178	0.473	0.473	0.000	0.000	0.000	0.000
237	A	241	PRO	0	0.083	0.034	16.108	0.686	0.686	0.000	0.000	0.000	0.000
238	A	242	SER	0	0.017	0.004	14.865	1.147	1.147	0.000	0.000	0.000	0.000
239	A	243	ALA	0	0.016	0.021	15.065	0.757	0.757	0.000	0.000	0.000	0.000
240	A	244	LEU	0	0.021	0.009	11.495	0.679	0.679	0.000	0.000	0.000	0.000
241	A	245	ILE	0	0.025	0.003	9.508	1.193	1.193	0.000	0.000	0.000	0.000
242	A	246	GLY	0	0.008	0.006	10.204	1.530	1.530	0.000	0.000	0.000	0.000
243	A	247	GLN	0	-0.064	-0.054	12.658	-0.417	-0.417	0.000	0.000	0.000	0.000
244	A	248	VAL	0	-0.008	0.001	11.669	-0.696	-0.696	0.000	0.000	0.000	0.000
245	A	249	LEU	0	0.041	0.022	6.970	0.041	0.041	0.000	0.000	0.000	0.000
246	A	250	PRO	0	0.002	0.007	7.429	1.670	1.670	0.000	0.000	0.000	0.000
247	A	251	TYR	0	-0.076	-0.030	8.437	-0.392	-0.392	0.000	0.000	0.000	0.000
248	A	252	LEU	0	0.021	0.021	8.088	-2.359	-2.359	0.000	0.000	0.000	0.000
249	A	253	PRO	0	-0.042	-0.035	8.217	2.022	2.022	0.000	0.000	0.000	0.000
250	A	254	ASP	-1	-0.877	-0.934	8.468	22.974	22.974	0.000	0.000	0.000	0.000
251	A	255	LEU	0	-0.032	-0.001	3.046	1.289	1.755	0.078	-0.136	-0.408	0.000
252	A	256	GLN	0	0.020	-0.020	2.554	8.121	10.523	1.383	-1.278	-2.507	-0.011
253	A	257	THR	0	-0.017	-0.004	4.174	2.749	2.885	-0.001	-0.010	-0.125	0.000
254	A	258	ARG	1	0.802	0.888	7.174	-23.024	-23.024	0.000	0.000	0.000	0.000
255	A	259	TYR	0	-0.052	-0.035	3.301	-5.099	-4.744	0.007	-0.076	-0.286	0.000
256	A	260	ALA	0	0.005	0.015	4.300	5.140	5.184	-0.001	-0.015	-0.029	0.000
257	A	261	GLY	0	0.044	0.017	6.316	1.835	1.835	0.000	0.000	0.000	0.000
258	A	262	ILE	0	-0.057	-0.019	7.644	-1.663	-1.663	0.000	0.000	0.000	0.000
259	A	263	ALA	0	0.022	0.016	11.151	-0.053	-0.053	0.000	0.000	0.000	0.000
260	A	264	LEU	0	-0.024	-0.018	14.660	-0.286	-0.286	0.000	0.000	0.000	0.000
261	A	265	TRP	0	0.075	0.040	17.536	-0.461	-0.461	0.000	0.000	0.000	0.000
262	A	266	ASN	0	-0.014	-0.028	21.086	0.083	0.083	0.000	0.000	0.000	0.000
263	A	267	ARG	1	1.002	1.000	22.096	-13.116	-13.116	0.000	0.000	0.000	0.000
264	A	268	GLN	0	-0.011	0.004	23.261	0.140	0.140	0.000	0.000	0.000	0.000
265	A	269	ALA	0	0.006	0.007	23.826	-0.050	-0.050	0.000	0.000	0.000	0.000
266	A	270	ASP	-1	-0.736	-0.830	19.233	16.226	16.226	0.000	0.000	0.000	0.000
267	A	271	LYS	1	0.864	0.937	22.153	-11.197	-11.197	0.000	0.000	0.000	0.000
268	A	272	GLU	-1	-0.966	-0.979	24.920	10.491	10.491	0.000	0.000	0.000	0.000
269	A	273	THR	0	-0.046	-0.028	22.818	0.007	0.007	0.000	0.000	0.000	0.000
270	A	274	GLY	0	-0.011	0.009	21.894	0.142	0.142	0.000	0.000	0.000	0.000
271	A	275	TYR	0	-0.053	-0.043	15.282	1.104	1.104	0.000	0.000	0.000	0.000
272	A	276	SER	0	0.016	-0.043	15.676	0.977	0.977	0.000	0.000	0.000	0.000
273	A	277	THR	0	-0.002	0.004	15.322	1.218	1.218	0.000	0.000	0.000	0.000
274	A	278	ASN	0	-0.045	-0.032	16.469	0.655	0.655	0.000	0.000	0.000	0.000
275	A	279	ILE	0	-0.014	0.010	11.437	0.688	0.688	0.000	0.000	0.000	0.000
276	A	280	ILE	0	0.013	0.002	11.596	1.958	1.958	0.000	0.000	0.000	0.000
277	A	281	ARG	1	0.901	0.963	12.078	-15.582	-15.582	0.000	0.000	0.000	0.000
278	A	282	TYR	0	-0.093	-0.057	12.363	-0.698	-0.698	0.000	0.000	0.000	0.000
279	A	283	LEU	0	-0.011	0.026	6.910	3.260	3.260	0.000	0.000	0.000	0.000

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