FMO DATABASE

FMODB ID: 5JN5Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1935416.113561
FMO2-HF: Nuclear repulsion	1864085.340431
FMO2-HF: Total energy	-71330.773131
FMO2-MP2: Total energy	-71540.565024

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.
-157.226	-144.696	16.263	-12.544	-16.251	-0.118

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 : 0.882 / q_NPA : 0.951

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	-0.740	-0.874	2.986	-46.071	-42.883	0.203	-1.731	-1.661	-0.001
4	A	5	LYS	1	0.866	0.925	5.676	23.962	23.962	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.804	-0.877	2.027	-65.384	-61.501	4.804	-3.989	-4.698	-0.036
6	A	7	LYS	1	0.761	0.867	2.575	23.591	28.176	1.742	-2.477	-3.850	-0.021
7	A	8	MET	0	-0.012	0.016	3.217	2.538	2.441	0.041	0.323	-0.267	-0.001
8	A	9	LEU	0	-0.004	-0.001	5.704	2.087	2.087	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.072	-0.028	2.056	-1.528	-1.653	3.025	-1.453	-1.447	-0.012
10	A	11	GLY	0	0.015	0.021	3.918	3.524	3.769	-0.001	-0.132	-0.112	-0.001
11	A	12	HIS	0	-0.113	-0.053	2.106	-26.569	-25.718	6.449	-3.085	-4.216	-0.046
12	A	13	LEU	0	0.020	0.003	5.866	2.380	2.380	0.000	0.000	0.000	0.000
13	A	14	TYR	0	-0.027	-0.027	6.903	-4.830	-4.830	0.000	0.000	0.000	0.000
14	A	15	ASN	0	0.057	0.018	8.446	4.126	4.126	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.049	0.031	10.884	-0.611	-0.611	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.014	-0.007	13.029	1.003	1.003	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.848	-0.927	9.502	-26.053	-26.053	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.022	-0.010	11.900	0.734	0.734	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.899	-0.926	9.356	-25.904	-25.904	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.002	-0.006	8.900	0.937	0.937	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.014	0.002	12.647	1.222	1.222	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.979	0.995	15.829	16.290	16.290	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.871	-0.917	12.767	-22.028	-22.028	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.881	0.934	14.132	20.316	20.316	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.936	-0.968	18.145	-13.535	-13.535	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.888	0.945	16.277	17.926	17.926	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.042	0.030	19.483	0.669	0.669	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.814	0.882	19.361	16.054	16.054	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.916	0.973	24.127	12.271	12.271	0.000	0.000	0.000	0.000
30	A	31	LEU	0	0.012	0.001	23.197	0.576	0.576	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.002	0.015	24.234	0.472	0.472	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.819	0.897	27.102	10.541	10.541	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.015	-0.012	28.998	0.386	0.386	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.037	-0.039	29.206	0.318	0.318	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.026	-0.026	29.096	0.385	0.385	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.873	-0.917	32.709	-9.212	-9.212	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.086	-0.026	33.934	0.309	0.309	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.028	0.004	36.609	0.041	0.041	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.881	-0.936	38.845	-7.731	-7.731	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.004	-0.025	40.421	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.825	-0.886	37.939	-8.411	-8.411	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.008	-0.007	36.831	-0.242	-0.242	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.887	-0.944	35.448	-8.657	-8.657	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.786	0.889	34.455	8.465	8.465	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.860	0.925	32.473	8.658	8.658	0.000	0.000	0.000	0.000
46	A	47	THR	0	0.007	0.001	30.783	-0.423	-0.423	0.000	0.000	0.000	0.000
47	A	48	GLY	0	-0.011	-0.007	29.616	-0.382	-0.382	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.001	0.002	28.545	-0.355	-0.355	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.000	-0.004	26.154	-0.539	-0.539	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.832	0.924	24.831	10.279	10.279	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.986	-0.972	24.178	-12.604	-12.604	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.061	-0.037	21.605	-0.635	-0.635	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.022	-0.032	20.448	-0.685	-0.685	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.017	0.026	17.739	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.098	-0.062	18.620	0.369	0.369	0.000	0.000	0.000	0.000
56	A	57	THR	0	0.012	-0.014	21.393	-0.047	-0.047	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.036	0.037	24.807	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.936	-0.995	27.944	-10.075	-10.075	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.885	0.955	31.269	8.733	8.733	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.016	0.009	26.833	-0.217	-0.217	0.000	0.000	0.000	0.000
61	A	62	PHE	0	-0.025	-0.012	30.864	0.190	0.190	0.000	0.000	0.000	0.000
62	A	63	ILE	0	0.022	0.016	26.842	-0.150	-0.150	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.827	-0.895	31.304	-8.548	-8.548	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.052	0.007	32.295	-0.273	-0.273	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.055	-0.045	31.010	0.159	0.159	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.058	0.022	23.221	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.858	0.923	25.042	10.968	10.968	0.000	0.000	0.000	0.000
68	A	69	CYS	0	-0.002	0.013	20.336	0.109	0.109	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.842	-0.909	16.656	-16.972	-16.972	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.009	-0.030	12.731	0.078	0.078	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.009	-0.002	17.081	0.431	0.431	0.000	0.000	0.000	0.000
72	A	73	TYR	0	0.020	-0.027	11.749	-0.292	-0.292	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.080	-0.038	11.324	-1.022	-1.022	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.025	0.003	14.925	-0.043	-0.043	0.000	0.000	0.000	0.000
75	A	76	HIS	0	-0.012	0.003	14.589	1.293	1.293	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.025	-0.012	19.862	0.105	0.105	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.065	0.038	23.449	0.035	0.035	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.875	-0.945	26.032	-10.338	-10.338	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.101	-0.055	29.647	0.171	0.171	0.000	0.000	0.000	0.000
80	A	81	PHE	0	0.051	0.039	25.888	0.099	0.099	0.000	0.000	0.000	0.000
81	A	82	PHE	0	0.023	0.006	29.542	0.246	0.246	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.035	-0.005	26.086	-0.342	-0.342	0.000	0.000	0.000	0.000
83	A	84	ASN	0	0.028	0.010	30.488	0.213	0.213	0.000	0.000	0.000	0.000
84	A	85	PHE	0	0.021	0.007	31.870	-0.252	-0.252	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.839	-0.908	31.413	-9.497	-9.497	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.007	0.005	28.159	-0.102	-0.102	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.052	-0.043	23.176	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	89	ILE	0	0.021	0.008	19.380	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.009	0.017	18.226	-0.138	-0.138	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.670	-0.830	15.778	-18.620	-18.620	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.043	0.018	10.823	-0.739	-0.739	0.000	0.000	0.000	0.000
92	A	93	CYS	0	-0.035	-0.008	8.838	-2.305	-2.305	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.795	-0.871	11.172	-21.141	-21.141	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.004	-0.005	13.451	0.402	0.402	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.788	0.872	14.229	20.080	20.080	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.004	-0.011	18.777	0.279	0.279	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.005	0.015	22.564	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.831	-0.936	25.123	-11.142	-11.142	0.000	0.000	0.000	0.000
99	A	100	HIS	0	-0.064	-0.044	28.564	0.211	0.211	0.000	0.000	0.000	0.000
100	A	101	CYS	0	-0.043	0.007	27.708	0.079	0.079	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.032	0.021	29.769	0.192	0.192	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.013	-0.004	26.239	-0.063	-0.063	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.002	-0.002	30.601	0.229	0.229	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.004	-0.001	31.676	-0.246	-0.246	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.035	-0.003	31.347	0.057	0.057	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.081	-0.025	26.603	-0.084	-0.084	0.000	0.000	0.000	0.000
107	A	108	HIS	0	0.009	0.019	24.746	-0.545	-0.545	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.010	0.001	19.891	0.129	0.129	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.035	-0.040	19.277	-0.212	-0.212	0.000	0.000	0.000	0.000
110	A	111	THR	0	0.001	-0.013	13.828	-0.594	-0.594	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.017	0.016	14.294	-1.345	-1.345	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.057	-0.036	14.382	1.585	1.585	0.000	0.000	0.000	0.000
113	A	114	HIS	0	0.016	0.000	15.165	-0.762	-0.762	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.026	0.024	14.911	0.369	0.369	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.003	-0.016	17.239	0.876	0.876	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.782	-0.880	20.090	-13.148	-13.148	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.027	-0.020	21.009	-0.478	-0.478	0.000	0.000	0.000	0.000
118	A	119	HIS	0	0.007	0.010	20.605	0.121	0.121	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.902	-0.966	17.141	-18.073	-18.073	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.811	0.924	17.398	13.538	13.538	0.000	0.000	0.000	0.000
121	A	122	ASN	0	-0.039	-0.034	18.961	-0.370	-0.370	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.061	-0.028	15.634	-0.237	-0.237	0.000	0.000	0.000	0.000
123	A	124	GLY	0	-0.009	0.000	16.193	-0.267	-0.267	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.070	-0.032	10.357	-1.038	-1.038	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.825	-0.889	12.081	-18.812	-18.812	0.000	0.000	0.000	0.000
126	A	127	TYR	0	-0.015	-0.039	9.875	-2.584	-2.584	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.041	0.012	9.929	2.417	2.417	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.914	0.954	10.390	17.970	17.970	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.051	0.024	10.856	1.368	1.368	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.017	0.012	13.611	0.834	0.834	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.024	-0.007	16.688	-0.228	-0.228	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.003	-0.013	19.207	0.613	0.613	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.028	0.022	22.926	-0.150	-0.150	0.000	0.000	0.000	0.000
134	A	135	HIS	0	0.058	0.031	25.266	0.232	0.232	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.065	-0.046	28.270	0.295	0.295	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.006	0.016	27.147	0.231	0.231	0.000	0.000	0.000	0.000
137	A	138	TRP	0	-0.023	-0.007	30.189	0.221	0.221	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.018	0.002	26.014	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.018	0.005	30.461	0.154	0.154	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.041	-0.004	32.035	-0.248	-0.248	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.927	0.951	31.759	9.563	9.563	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.040	0.008	29.119	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.020	0.006	24.834	-0.139	-0.139	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.011	0.002	21.716	0.230	0.230	0.000	0.000	0.000	0.000
145	A	146	ASN	0	-0.023	-0.031	21.085	-0.559	-0.559	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.045	0.011	15.612	-0.051	-0.051	0.000	0.000	0.000	0.000
147	A	148	GLY	0	-0.057	-0.030	15.640	0.334	0.334	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.061	0.005	16.515	0.467	0.467	0.000	0.000	0.000	0.000
149	A	150	THR	0	0.023	0.007	19.199	-0.554	-0.554	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.047	-0.031	21.060	0.704	0.704	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.029	0.005	24.566	-0.164	-0.164	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.799	-0.910	26.534	-11.277	-11.277	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.056	-0.037	28.802	0.533	0.533	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.016	0.018	29.043	0.328	0.328	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.020	-0.013	31.143	0.052	0.052	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.028	-0.003	28.056	0.032	0.032	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.044	0.019	31.571	0.149	0.149	0.000	0.000	0.000	0.000
158	A	159	SER	0	0.041	0.005	33.318	-0.174	-0.174	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.073	-0.033	33.346	0.171	0.171	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.083	-0.024	30.939	-0.053	-0.053	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.026	0.018	27.293	-0.269	-0.269	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.007	-0.013	24.967	0.166	0.166	0.000	0.000	0.000	0.000
163	A	164	THR	0	0.005	0.005	23.806	-0.451	-0.451	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.951	0.980	22.990	10.498	10.498	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.784	-0.880	21.212	-14.534	-14.534	0.000	0.000	0.000	0.000
166	A	167	VAL	0	-0.075	-0.039	23.920	0.655	0.655	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.011	-0.004	26.582	-0.196	-0.196	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.082	0.038	28.659	0.116	0.116	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.067	-0.046	29.835	0.071	0.071	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.015	0.027	31.387	0.373	0.373	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.006	0.003	32.693	-0.105	-0.105	0.000	0.000	0.000	0.000
172	A	173	VAL	0	0.007	0.001	29.562	0.119	0.119	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.045	0.011	33.024	0.041	0.041	0.000	0.000	0.000	0.000
174	A	175	GLY	0	-0.012	0.000	34.410	0.047	0.047	0.000	0.000	0.000	0.000
175	A	176	ASN	0	0.017	0.011	30.857	-0.546	-0.546	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.040	0.013	28.849	0.194	0.194	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.048	-0.004	29.450	0.332	0.332	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.906	0.946	30.700	8.245	8.245	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.071	0.025	32.039	0.059	0.059	0.000	0.000	0.000	0.000
180	A	181	ILE	0	-0.080	-0.044	34.226	0.228	0.228	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.945	0.976	36.878	8.046	8.046	0.000	0.000	0.000	0.000
182	A	183	TRP	0	0.041	0.022	32.584	-0.291	-0.291	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.032	-0.006	35.487	0.309	0.309	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.942	0.979	35.452	8.678	8.678	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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