FMO DATABASE

FMODB ID: YVN12

Calculation Name: 2P2O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P2O

Chain ID: A

ChEMBL ID:

UniProt ID: Q75TD0

Base Structure: X-ray

Registration Date: 2023-09-22

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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1937678.638643
FMO2-HF: Nuclear repulsion	1866347.552295
FMO2-HF: Total energy	-71331.086349
FMO2-MP2: Total energy	-71540.917567

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:2:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

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.
-184.784	-177.651	28.384	-16.17	-19.346	-0.172

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.853 / q_NPA : 0.926

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	4	GLU	-1	-0.752	-0.879	3.200	-46.136	-43.344	0.079	-1.508	-1.362	0.001
4	A	5	LYS	1	0.860	0.919	5.887	25.876	25.876	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.789	-0.870	2.017	-69.875	-66.209	7.725	-5.256	-6.135	-0.045
6	A	7	LYS	1	0.773	0.883	1.899	3.265	4.999	8.611	-4.651	-5.694	-0.064
7	A	8	MET	0	-0.007	0.021	3.639	1.570	1.742	0.008	0.042	-0.222	0.000
8	A	9	LEU	0	-0.026	-0.010	5.504	2.500	2.500	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.045	-0.014	2.438	-0.284	0.244	0.702	-0.453	-0.777	-0.004
10	A	11	GLY	0	0.024	0.012	4.333	1.895	1.959	-0.001	-0.012	-0.051	0.000
11	A	12	HIS	0	-0.070	-0.026	1.923	-29.594	-31.417	11.260	-4.332	-5.105	-0.060
12	A	13	LEU	0	0.010	-0.005	6.046	2.543	2.543	0.000	0.000	0.000	0.000
13	A	14	TYR	0	-0.042	-0.050	7.154	-4.846	-4.846	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.062	0.021	8.595	4.121	4.121	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.042	0.022	10.960	-0.758	-0.758	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.021	-0.009	13.220	0.863	0.863	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.830	-0.915	9.803	-26.197	-26.197	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.020	0.001	12.143	0.858	0.858	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.871	-0.912	9.824	-25.854	-25.854	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.009	-0.016	9.001	1.167	1.167	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.001	0.004	12.760	1.228	1.228	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.844	0.921	15.869	15.987	15.987	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.795	-0.864	12.851	-22.403	-22.403	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.871	0.938	14.273	20.659	20.659	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.878	-0.933	18.211	-13.586	-13.586	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.867	0.921	16.187	18.521	18.521	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.040	0.023	18.929	0.705	0.705	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.791	0.865	19.074	16.443	16.443	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.845	0.936	23.853	12.618	12.618	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.013	0.015	22.673	0.589	0.589	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.019	0.014	23.506	0.484	0.484	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.821	0.898	26.380	10.594	10.594	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.002	-0.009	28.749	0.372	0.372	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.033	-0.029	28.549	0.297	0.297	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.047	-0.028	28.674	0.490	0.490	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.858	-0.900	32.263	-9.327	-9.327	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.088	-0.042	33.195	0.307	0.307	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.025	0.008	35.901	0.013	0.013	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.858	-0.917	38.227	-7.840	-7.840	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.009	-0.027	39.953	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.807	-0.877	37.350	-8.503	-8.503	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.002	-0.012	36.214	-0.249	-0.249	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.880	-0.925	34.736	-8.801	-8.801	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.787	0.890	33.664	8.517	8.517	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.826	0.890	31.779	8.750	8.750	0.000	0.000	0.000	0.000
46	A	47	THR	0	0.005	-0.016	30.162	-0.427	-0.427	0.000	0.000	0.000	0.000
47	A	48	GLY	0	-0.019	-0.008	29.179	-0.377	-0.377	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.005	-0.010	27.886	-0.417	-0.417	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.012	-0.011	25.551	-0.552	-0.552	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.804	0.907	24.281	10.289	10.289	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.903	-0.939	24.038	-12.555	-12.555	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.062	-0.030	20.826	-0.654	-0.654	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.020	-0.024	19.880	-0.699	-0.699	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.016	0.018	17.140	0.092	0.092	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.092	-0.066	18.085	0.246	0.246	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.015	-0.031	20.888	-0.078	-0.078	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.014	0.032	24.346	0.043	0.043	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.884	-0.964	27.504	-10.329	-10.329	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.866	0.945	30.532	8.929	8.929	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.022	0.010	26.331	-0.223	-0.223	0.000	0.000	0.000	0.000
61	A	62	PHE	0	-0.025	-0.011	30.373	0.179	0.179	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.023	0.008	26.477	-0.198	-0.198	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.821	-0.875	31.052	-8.586	-8.586	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.035	0.005	32.050	-0.264	-0.264	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.053	-0.048	30.510	0.098	0.098	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.050	0.027	22.967	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.834	0.900	24.517	11.205	11.205	0.000	0.000	0.000	0.000
68	A	69	CYS	0	0.008	0.025	19.854	0.115	0.115	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.868	-0.920	16.362	-17.193	-17.193	0.000	0.000	0.000	0.000
70	A	71	TYR	0	0.013	-0.014	13.228	-0.076	-0.076	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.003	0.007	16.463	0.320	0.320	0.000	0.000	0.000	0.000
72	A	73	TYR	0	0.007	-0.028	11.167	-0.465	-0.465	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.037	-0.026	10.780	-1.272	-1.272	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.043	-0.013	14.441	0.085	0.085	0.000	0.000	0.000	0.000
75	A	76	HIS	0	-0.014	0.007	14.375	1.245	1.245	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.029	-0.013	19.592	0.122	0.122	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.074	0.037	23.248	0.050	0.050	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.838	-0.928	25.977	-10.364	-10.364	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.108	-0.067	29.601	0.153	0.153	0.000	0.000	0.000	0.000
80	A	81	PHE	0	0.039	0.042	25.839	0.140	0.140	0.000	0.000	0.000	0.000
81	A	82	PHE	0	0.017	0.000	29.344	0.192	0.192	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.030	0.001	25.828	-0.310	-0.310	0.000	0.000	0.000	0.000
83	A	84	ASN	0	0.026	0.007	30.140	0.173	0.173	0.000	0.000	0.000	0.000
84	A	85	PHE	0	0.027	0.006	31.740	-0.252	-0.252	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.844	-0.908	31.418	-9.474	-9.474	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.007	0.015	28.317	-0.119	-0.119	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.057	-0.045	23.161	-0.165	-0.165	0.000	0.000	0.000	0.000
88	A	89	ILE	0	0.022	-0.002	19.312	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.017	0.013	18.256	-0.306	-0.306	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.684	-0.838	15.550	-19.168	-19.168	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.033	0.016	10.997	-0.962	-0.962	0.000	0.000	0.000	0.000
92	A	93	CYS	0	-0.047	-0.015	8.831	-2.718	-2.718	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.788	-0.872	11.008	-21.441	-21.441	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.013	-0.007	13.248	0.427	0.427	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.804	0.890	13.948	20.526	20.526	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.007	-0.014	18.747	0.323	0.323	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.025	0.020	22.576	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.837	-0.929	25.277	-11.202	-11.202	0.000	0.000	0.000	0.000
99	A	100	HIS	0	-0.046	-0.035	28.599	0.227	0.227	0.000	0.000	0.000	0.000
100	A	101	CYS	0	-0.067	-0.002	27.681	0.133	0.133	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.010	0.010	29.640	0.073	0.073	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.027	-0.002	26.056	-0.048	-0.048	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.007	-0.002	30.490	0.218	0.218	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.017	0.012	31.512	-0.263	-0.263	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.035	-0.001	31.359	0.084	0.084	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.089	-0.026	26.694	-0.078	-0.078	0.000	0.000	0.000	0.000
107	A	108	HIS	0	0.012	0.018	24.682	-0.574	-0.574	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.008	0.002	19.740	0.133	0.133	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.045	-0.039	19.005	-0.118	-0.118	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.001	-0.009	13.591	-0.514	-0.514	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.040	0.026	13.902	-1.497	-1.497	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.040	-0.023	13.884	1.890	1.890	0.000	0.000	0.000	0.000
113	A	114	HIS	0	-0.024	-0.021	14.766	-0.726	-0.726	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.033	0.025	15.264	0.183	0.183	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.015	0.007	17.350	0.888	0.888	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.781	-0.883	20.429	-12.926	-12.926	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.041	-0.029	21.355	-0.494	-0.494	0.000	0.000	0.000	0.000
118	A	119	HIS	0	0.003	0.005	20.822	0.117	0.117	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.899	-0.964	17.482	-17.951	-17.951	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.801	0.915	17.407	13.753	13.753	0.000	0.000	0.000	0.000
121	A	122	ASN	0	-0.020	-0.019	18.887	-0.409	-0.409	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.047	-0.026	15.627	-0.200	-0.200	0.000	0.000	0.000	0.000
123	A	124	GLY	0	-0.021	-0.005	16.146	-0.329	-0.329	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.064	-0.029	10.463	-1.039	-1.039	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.824	-0.871	12.564	-19.030	-19.030	0.000	0.000	0.000	0.000
126	A	127	TYR	0	-0.027	-0.031	9.754	-2.135	-2.135	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.022	-0.001	9.978	2.021	2.021	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.910	0.955	10.456	18.033	18.033	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.041	0.023	10.749	1.212	1.212	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.022	-0.002	13.443	0.908	0.908	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.021	-0.006	16.661	-0.205	-0.205	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.006	-0.013	19.218	0.663	0.663	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.044	0.024	22.946	-0.114	-0.114	0.000	0.000	0.000	0.000
134	A	135	HIS	0	0.046	0.025	25.514	0.263	0.263	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.071	-0.055	28.411	0.305	0.305	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.023	0.016	27.213	0.270	0.270	0.000	0.000	0.000	0.000
137	A	138	TRP	0	-0.021	-0.002	30.113	0.139	0.139	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.014	-0.001	26.292	-0.067	-0.067	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.028	0.016	30.746	0.150	0.150	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.044	0.002	32.145	-0.251	-0.251	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.917	0.940	31.816	9.702	9.702	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.034	0.012	29.552	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.013	0.001	24.828	-0.156	-0.156	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.023	-0.009	21.707	0.219	0.219	0.000	0.000	0.000	0.000
145	A	146	ASN	0	-0.013	-0.025	20.927	-0.524	-0.524	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.030	0.011	15.432	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	148	GLY	0	-0.038	-0.026	15.553	0.129	0.129	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.059	0.004	16.480	0.357	0.357	0.000	0.000	0.000	0.000
149	A	150	THR	0	0.008	-0.004	19.514	-0.588	-0.588	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.042	-0.033	21.165	0.748	0.748	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.022	0.013	24.609	-0.193	-0.193	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.769	-0.900	26.568	-11.249	-11.249	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.054	-0.026	29.007	0.562	0.562	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.009	0.022	29.100	0.328	0.328	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.016	-0.015	31.222	0.037	0.037	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.001	0.003	27.875	0.078	0.078	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.010	0.001	31.397	0.152	0.152	0.000	0.000	0.000	0.000
158	A	159	SER	0	0.034	0.005	33.059	-0.192	-0.192	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.063	-0.022	33.215	0.212	0.212	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.081	-0.023	31.254	-0.049	-0.049	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.022	0.010	27.131	-0.275	-0.275	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.024	0.002	24.681	0.146	0.146	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.008	-0.001	23.671	-0.478	-0.478	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.933	0.971	22.937	10.578	10.578	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.764	-0.870	21.276	-14.683	-14.683	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.063	-0.028	24.011	0.661	0.661	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.003	-0.007	26.762	-0.169	-0.169	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.086	0.042	28.731	0.113	0.113	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.043	-0.030	30.075	0.102	0.102	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.009	0.009	31.276	0.363	0.363	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.001	0.002	32.766	-0.095	-0.095	0.000	0.000	0.000	0.000
172	A	173	VAL	0	0.022	0.000	29.757	0.145	0.145	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.041	0.010	33.228	0.050	0.050	0.000	0.000	0.000	0.000
174	A	175	GLY	0	-0.010	0.001	34.168	0.027	0.027	0.000	0.000	0.000	0.000
175	A	176	ASN	0	0.028	0.011	30.587	-0.558	-0.558	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.048	0.013	28.895	0.215	0.215	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.048	0.008	29.082	0.365	0.365	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.921	0.951	30.408	8.271	8.271	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.041	0.012	32.369	0.065	0.065	0.000	0.000	0.000	0.000
180	A	181	ILE	0	-0.072	-0.035	34.389	0.206	0.206	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.942	0.978	37.117	8.099	8.099	0.000	0.000	0.000	0.000
182	A	183	TRP	0	0.056	0.032	32.722	-0.306	-0.306	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.011	0.007	35.669	0.305	0.305	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.891	0.938	35.550	8.797	8.797	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)