FMO DATABASE

FMODB ID: N9M6Q

Calculation Name: 3E9N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E9N

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NMW9

Base Structure: X-ray

Registration Date: 2023-09-20

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1969088.870207
FMO2-HF: Nuclear repulsion	1898494.793272
FMO2-HF: Total energy	-70594.076935
FMO2-MP2: Total energy	-70804.181331

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:4:LYS)

Summations of interaction energy for fragment #1(A:4: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.
-279.911	-263.225	6.391	-9.317	-13.761	-0.085

Interaction energy analysis for fragmet #1(A:4:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.913 / q_NPA : 0.962

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	6	ALA	0	0.000	0.010	3.751	-4.167	-1.979	-0.039	-1.061	-1.087	-0.001
4	A	7	VAL	0	-0.002	0.005	6.150	4.210	4.210	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.012	0.002	9.856	-0.594	-0.594	0.000	0.000	0.000	0.000
6	A	9	THR	0	0.036	0.023	12.516	1.424	1.424	0.000	0.000	0.000	0.000
7	A	10	GLY	0	0.024	0.006	16.205	-0.204	-0.204	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.003	-0.003	15.494	0.098	0.098	0.000	0.000	0.000	0.000
9	A	12	THR	0	0.042	0.025	17.082	0.117	0.117	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.049	-0.012	20.384	0.826	0.826	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.019	-0.003	20.386	-0.472	-0.472	0.000	0.000	0.000	0.000
12	A	15	MET	0	0.016	-0.005	17.306	-0.574	-0.574	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.067	0.044	15.643	-1.116	-1.116	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.031	0.034	15.233	-1.346	-1.346	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.902	-0.970	15.614	-18.324	-18.324	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.039	-0.024	10.660	-1.324	-1.324	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.003	0.004	11.020	-2.717	-2.717	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.931	0.965	10.823	15.881	15.881	0.000	0.000	0.000	0.000
19	A	22	ASP	-1	-0.865	-0.907	8.791	-33.090	-33.090	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.025	-0.009	5.699	-1.985	-1.985	0.000	0.000	0.000	0.000
21	A	24	SER	0	-0.006	0.013	6.031	-4.093	-4.093	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.807	0.904	7.835	31.748	31.748	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.826	-0.903	3.691	-62.757	-62.007	0.013	-0.264	-0.499	-0.001
24	A	27	HIS	0	-0.031	-0.015	2.480	-36.556	-30.215	3.649	-3.732	-6.258	-0.038
25	A	28	ILE	0	0.012	0.022	3.340	6.611	7.341	0.021	-0.106	-0.646	0.000
26	A	29	VAL	0	-0.035	-0.028	5.364	-2.912	-2.952	-0.001	-0.006	0.047	0.000
27	A	30	TYR	0	-0.008	-0.002	7.755	3.395	3.395	0.000	0.000	0.000	0.000
28	A	31	ALA	0	0.018	0.006	11.138	-0.571	-0.571	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.011	0.004	13.860	1.303	1.303	0.000	0.000	0.000	0.000
30	A	33	GLY	0	-0.054	-0.037	16.893	-0.263	-0.263	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.921	0.979	20.041	12.232	12.232	0.000	0.000	0.000	0.000
32	A	35	ASN	0	-0.029	-0.025	23.272	0.450	0.450	0.000	0.000	0.000	0.000
33	A	36	PRO	0	0.104	0.032	23.087	-0.468	-0.468	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.885	-0.928	23.713	-11.316	-11.316	0.000	0.000	0.000	0.000
35	A	38	HIS	0	-0.033	-0.024	21.138	-0.510	-0.510	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.018	0.007	18.309	-0.763	-0.763	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.000	0.014	18.784	-0.573	-0.573	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.002	-0.009	19.858	-0.302	-0.302	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.076	-0.053	15.295	-0.577	-0.577	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.002	-0.007	15.302	-0.960	-0.960	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.972	-0.958	16.214	-13.242	-13.242	0.000	0.000	0.000	0.000
42	A	45	ILE	0	-0.129	-0.062	11.678	-0.158	-0.158	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.904	-0.950	10.473	-18.753	-18.753	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.008	-0.002	8.238	-1.824	-1.824	0.000	0.000	0.000	0.000
45	A	48	VAL	0	-0.036	-0.022	8.481	-2.538	-2.538	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.850	-0.937	10.922	-15.814	-15.814	0.000	0.000	0.000	0.000
47	A	50	PRO	0	-0.014	-0.005	12.586	-0.493	-0.493	0.000	0.000	0.000	0.000
48	A	51	ILE	0	-0.048	-0.026	14.136	0.680	0.680	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.898	-0.967	17.775	-12.867	-12.867	0.000	0.000	0.000	0.000
50	A	53	SER	0	-0.062	-0.072	20.159	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.921	-0.964	22.226	-11.305	-11.305	0.000	0.000	0.000	0.000
52	A	55	ILE	0	0.047	0.000	18.629	0.077	0.077	0.000	0.000	0.000	0.000
53	A	56	VAL	0	0.023	0.014	22.517	-0.187	-0.187	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.894	0.964	25.212	11.361	11.361	0.000	0.000	0.000	0.000
55	A	58	GLU	-1	-0.810	-0.884	21.943	-13.208	-13.208	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.064	-0.040	19.679	-0.064	-0.064	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.028	-0.025	22.401	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.985	-0.987	25.826	-9.873	-9.873	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.884	-0.940	25.258	-11.063	-11.063	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.039	-0.005	24.336	-0.048	-0.048	0.000	0.000	0.000	0.000
61	A	64	GLY	0	-0.013	-0.007	20.357	-0.410	-0.410	0.000	0.000	0.000	0.000
62	A	65	VAL	0	0.039	0.015	17.360	0.427	0.427	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.816	-0.911	17.568	-13.476	-13.476	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.863	0.922	15.753	14.858	14.858	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.029	-0.009	12.154	-0.924	-0.924	0.000	0.000	0.000	0.000
66	A	69	LYS	1	0.855	0.922	13.491	12.597	12.597	0.000	0.000	0.000	0.000
67	A	70	ASN	0	-0.085	-0.031	12.315	-0.290	-0.290	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.000	0.027	8.420	-0.468	-0.468	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.825	-0.889	9.313	-22.043	-22.043	0.000	0.000	0.000	0.000
70	A	73	HIS	1	0.805	0.855	5.900	26.912	26.912	0.000	0.000	0.000	0.000
71	A	74	VAL	0	0.011	0.005	6.290	-0.437	-0.437	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.815	-0.904	2.586	-67.467	-61.384	2.750	-4.058	-4.775	-0.045
73	A	76	THR	0	-0.028	-0.004	3.637	-0.261	0.045	0.000	-0.056	-0.250	0.000
74	A	77	LEU	0	0.014	0.022	5.868	3.273	3.273	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.013	-0.013	9.352	0.663	0.663	0.000	0.000	0.000	0.000
76	A	79	HIS	0	0.001	-0.009	11.806	1.382	1.382	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.019	-0.006	15.528	0.533	0.533	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.049	-0.002	17.469	1.163	1.163	0.000	0.000	0.000	0.000
79	A	92	GLY	0	0.071	0.031	40.645	0.115	0.115	0.000	0.000	0.000	0.000
80	A	93	SER	0	0.043	-0.009	39.079	-0.224	-0.224	0.000	0.000	0.000	0.000
81	A	94	VAL	0	-0.028	0.010	37.858	-0.201	-0.201	0.000	0.000	0.000	0.000
82	A	95	ALA	0	0.035	0.012	36.836	-0.211	-0.211	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-0.887	-0.951	34.756	-9.085	-9.085	0.000	0.000	0.000	0.000
84	A	97	TRP	0	-0.017	-0.028	32.988	-0.372	-0.372	0.000	0.000	0.000	0.000
85	A	98	HIS	0	0.017	0.009	32.196	-0.444	-0.444	0.000	0.000	0.000	0.000
86	A	99	ALA	0	0.051	0.038	30.788	-0.338	-0.338	0.000	0.000	0.000	0.000
87	A	100	HIS	0	0.016	-0.010	28.694	-0.651	-0.651	0.000	0.000	0.000	0.000
88	A	101	LEU	0	-0.039	-0.009	27.328	-0.473	-0.473	0.000	0.000	0.000	0.000
89	A	102	ASP	-1	-0.841	-0.921	26.787	-11.205	-11.205	0.000	0.000	0.000	0.000
90	A	103	LEU	0	-0.048	-0.026	23.176	-0.556	-0.556	0.000	0.000	0.000	0.000
91	A	104	ASN	0	-0.030	-0.025	22.943	-0.896	-0.896	0.000	0.000	0.000	0.000
92	A	105	VAL	0	-0.048	-0.030	22.556	-0.444	-0.444	0.000	0.000	0.000	0.000
93	A	106	ILE	0	-0.008	-0.008	22.784	-0.480	-0.480	0.000	0.000	0.000	0.000
94	A	107	VAL	0	0.057	0.048	20.145	-0.389	-0.389	0.000	0.000	0.000	0.000
95	A	108	PRO	0	0.001	0.007	18.099	-0.653	-0.653	0.000	0.000	0.000	0.000
96	A	109	ALA	0	0.010	0.022	18.195	-0.854	-0.854	0.000	0.000	0.000	0.000
97	A	110	GLU	-1	-0.765	-0.833	20.009	-13.749	-13.749	0.000	0.000	0.000	0.000
98	A	111	LEU	0	0.013	0.001	15.015	-0.179	-0.179	0.000	0.000	0.000	0.000
99	A	112	SER	0	-0.022	-0.041	15.243	-1.437	-1.437	0.000	0.000	0.000	0.000
100	A	113	ARG	1	0.800	0.869	16.204	13.238	13.238	0.000	0.000	0.000	0.000
101	A	114	GLN	0	-0.101	-0.072	17.908	-0.653	-0.653	0.000	0.000	0.000	0.000
102	A	115	LEU	0	0.014	0.008	11.673	-0.051	-0.051	0.000	0.000	0.000	0.000
103	A	116	LEU	0	0.011	0.015	13.111	-1.457	-1.457	0.000	0.000	0.000	0.000
104	A	117	PRO	0	-0.051	-0.037	14.258	-0.920	-0.920	0.000	0.000	0.000	0.000
105	A	118	ALA	0	0.083	0.046	9.767	-0.388	-0.388	0.000	0.000	0.000	0.000
106	A	119	LEU	0	-0.031	0.003	9.252	-2.505	-2.505	0.000	0.000	0.000	0.000
107	A	120	ARG	1	0.830	0.900	9.925	15.719	15.719	0.000	0.000	0.000	0.000
108	A	121	ALA	0	-0.058	-0.010	10.340	-0.550	-0.550	0.000	0.000	0.000	0.000
109	A	122	ALA	0	-0.042	-0.026	5.639	0.519	0.519	0.000	0.000	0.000	0.000
110	A	123	SER	0	-0.048	-0.007	6.383	-3.160	-3.160	0.000	0.000	0.000	0.000
111	A	124	GLY	0	0.032	0.026	5.806	-3.486	-3.486	0.000	0.000	0.000	0.000
112	A	125	CYS	0	-0.097	-0.042	5.537	5.012	5.012	0.000	0.000	0.000	0.000
113	A	126	VAL	0	0.024	0.009	7.602	-0.725	-0.725	0.000	0.000	0.000	0.000
114	A	127	ILE	0	-0.023	-0.023	8.442	1.445	1.445	0.000	0.000	0.000	0.000
115	A	128	TYR	0	-0.013	-0.019	12.183	0.599	0.599	0.000	0.000	0.000	0.000
116	A	129	ILE	0	-0.013	0.002	14.671	-0.042	-0.042	0.000	0.000	0.000	0.000
117	A	130	ASN	0	-0.011	-0.017	17.701	1.251	1.251	0.000	0.000	0.000	0.000
118	A	141	ASN	0	0.031	0.002	34.848	0.004	0.004	0.000	0.000	0.000	0.000
119	A	142	THR	0	0.023	0.009	34.850	-0.218	-0.218	0.000	0.000	0.000	0.000
120	A	143	ILE	0	0.032	0.021	31.997	-0.180	-0.180	0.000	0.000	0.000	0.000
121	A	144	TYR	0	-0.019	-0.014	30.226	-0.296	-0.296	0.000	0.000	0.000	0.000
122	A	145	ALA	0	-0.036	-0.008	29.590	-0.369	-0.369	0.000	0.000	0.000	0.000
123	A	146	ALA	0	0.049	0.026	30.227	-0.259	-0.259	0.000	0.000	0.000	0.000
124	A	147	SER	0	0.046	0.028	27.141	-0.345	-0.345	0.000	0.000	0.000	0.000
125	A	148	LYS	1	1.016	1.009	25.315	10.862	10.862	0.000	0.000	0.000	0.000
126	A	149	HIS	0	-0.083	-0.042	25.297	-0.432	-0.432	0.000	0.000	0.000	0.000
127	A	150	ALA	0	-0.015	-0.011	26.585	-0.204	-0.204	0.000	0.000	0.000	0.000
128	A	151	LEU	0	0.001	0.014	19.722	-0.253	-0.253	0.000	0.000	0.000	0.000
129	A	152	ARG	1	0.900	0.953	21.656	13.673	13.673	0.000	0.000	0.000	0.000
130	A	153	GLY	0	0.013	0.004	22.507	-0.286	-0.286	0.000	0.000	0.000	0.000
131	A	154	LEU	0	-0.014	0.003	20.176	0.010	0.010	0.000	0.000	0.000	0.000
132	A	155	ALA	0	0.020	0.004	18.017	-0.408	-0.408	0.000	0.000	0.000	0.000
133	A	156	ASP	-1	-0.823	-0.910	18.596	-15.414	-15.414	0.000	0.000	0.000	0.000
134	A	157	ALA	0	-0.071	-0.091	20.928	0.092	0.092	0.000	0.000	0.000	0.000
135	A	158	PHE	0	0.105	0.071	14.189	0.080	0.080	0.000	0.000	0.000	0.000
136	A	159	ARG	1	0.834	0.893	15.768	17.982	17.982	0.000	0.000	0.000	0.000
137	A	160	LYS	1	0.824	0.950	17.429	12.940	12.940	0.000	0.000	0.000	0.000
138	A	161	GLU	-1	-0.961	-0.980	20.199	-13.879	-13.879	0.000	0.000	0.000	0.000
139	A	162	GLU	-1	-0.743	-0.847	15.202	-17.790	-17.790	0.000	0.000	0.000	0.000
140	A	163	ALA	0	-0.021	0.003	15.300	-0.947	-0.947	0.000	0.000	0.000	0.000
141	A	164	ASN	0	-0.051	-0.045	15.480	-0.816	-0.816	0.000	0.000	0.000	0.000
142	A	165	ASN	0	-0.090	-0.058	15.395	0.616	0.616	0.000	0.000	0.000	0.000
143	A	166	GLY	0	0.029	0.032	12.125	-0.800	-0.800	0.000	0.000	0.000	0.000
144	A	167	ILE	0	-0.023	0.005	10.337	-2.660	-2.660	0.000	0.000	0.000	0.000
145	A	168	ARG	1	0.831	0.917	5.824	41.645	41.645	0.000	0.000	0.000	0.000
146	A	169	VAL	0	-0.007	0.006	10.724	-0.828	-0.828	0.000	0.000	0.000	0.000
147	A	170	SER	0	-0.058	-0.039	12.055	1.395	1.395	0.000	0.000	0.000	0.000
148	A	171	THR	0	-0.031	-0.029	13.907	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	172	VAL	0	0.041	0.029	13.722	0.373	0.373	0.000	0.000	0.000	0.000
150	A	173	SER	0	-0.008	-0.028	16.750	0.380	0.380	0.000	0.000	0.000	0.000
151	A	174	PRO	0	0.002	0.016	19.813	0.424	0.424	0.000	0.000	0.000	0.000
152	A	175	GLY	0	0.008	0.006	22.321	0.353	0.353	0.000	0.000	0.000	0.000
153	A	176	PRO	0	-0.046	-0.037	26.104	0.017	0.017	0.000	0.000	0.000	0.000
154	A	177	THR	0	-0.028	-0.030	29.147	0.096	0.096	0.000	0.000	0.000	0.000
155	A	194	ARG	1	0.923	0.959	32.222	9.286	9.286	0.000	0.000	0.000	0.000
156	A	195	PRO	0	0.037	0.015	30.875	-0.200	-0.200	0.000	0.000	0.000	0.000
157	A	196	GLU	-1	-0.837	-0.947	24.646	-12.737	-12.737	0.000	0.000	0.000	0.000
158	A	197	ILE	0	0.023	0.020	25.847	-0.349	-0.349	0.000	0.000	0.000	0.000
159	A	198	TYR	0	-0.050	-0.024	26.895	0.036	0.036	0.000	0.000	0.000	0.000
160	A	199	ILE	0	-0.067	-0.017	21.451	0.062	0.062	0.000	0.000	0.000	0.000
161	A	200	GLU	-1	-0.883	-0.941	21.756	-13.276	-13.276	0.000	0.000	0.000	0.000
162	A	201	PRO	0	0.018	0.004	19.562	-0.707	-0.707	0.000	0.000	0.000	0.000
163	A	202	LYS	1	0.933	0.969	13.450	20.665	20.665	0.000	0.000	0.000	0.000
164	A	203	GLU	-1	-0.952	-0.983	16.064	-16.935	-16.935	0.000	0.000	0.000	0.000
165	A	204	ILE	0	0.005	0.000	15.290	-0.689	-0.689	0.000	0.000	0.000	0.000
166	A	205	ALA	0	0.022	0.019	12.641	-1.393	-1.393	0.000	0.000	0.000	0.000
167	A	206	ASN	0	0.018	0.009	11.455	-3.100	-3.100	0.000	0.000	0.000	0.000
168	A	207	ALA	0	-0.025	0.004	12.033	-1.207	-1.207	0.000	0.000	0.000	0.000
169	A	208	ILE	0	0.021	-0.003	8.410	-0.805	-0.805	0.000	0.000	0.000	0.000
170	A	209	ARG	1	0.712	0.844	4.702	44.919	44.975	-0.001	0.000	-0.055	0.000
171	A	210	PHE	0	-0.016	-0.023	7.798	-2.036	-2.036	0.000	0.000	0.000	0.000
172	A	211	VAL	0	-0.043	-0.018	8.727	-0.149	-0.149	0.000	0.000	0.000	0.000
173	A	212	ILE	0	-0.046	-0.034	3.688	0.502	0.711	0.000	-0.032	-0.178	0.000
174	A	213	ASP	-1	-0.868	-0.936	5.017	-52.906	-52.843	-0.001	-0.002	-0.060	0.000
175	A	214	ALA	0	-0.073	-0.014	6.461	3.414	3.414	0.000	0.000	0.000	0.000
176	A	215	GLY	0	0.032	0.009	8.082	-2.504	-2.504	0.000	0.000	0.000	0.000
177	A	216	GLU	-1	-0.872	-0.956	7.330	-34.452	-34.452	0.000	0.000	0.000	0.000
178	A	217	THR	0	-0.092	-0.023	10.411	0.854	0.854	0.000	0.000	0.000	0.000
179	A	218	THR	0	-0.063	-0.038	12.242	1.732	1.732	0.000	0.000	0.000	0.000
180	A	219	GLN	0	0.122	0.047	11.675	-2.334	-2.334	0.000	0.000	0.000	0.000
181	A	220	ILE	0	0.020	0.027	12.106	2.099	2.099	0.000	0.000	0.000	0.000
182	A	221	THR	0	-0.007	-0.007	13.367	-0.838	-0.838	0.000	0.000	0.000	0.000
183	A	222	ASN	0	-0.011	0.006	15.890	0.039	0.039	0.000	0.000	0.000	0.000
184	A	223	VAL	0	0.026	0.030	14.707	0.098	0.098	0.000	0.000	0.000	0.000
185	A	224	ASP	-1	-0.894	-0.929	17.918	-14.040	-14.040	0.000	0.000	0.000	0.000
186	A	225	VAL	0	0.014	0.005	18.427	0.154	0.154	0.000	0.000	0.000	0.000
187	A	226	ARG	1	0.879	0.931	21.688	13.084	13.084	0.000	0.000	0.000	0.000
188	A	227	PRO	0	0.023	0.028	24.939	-0.206	-0.206	0.000	0.000	0.000	0.000
189	A	228	ARG	1	0.987	1.013	26.145	11.880	11.880	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LYS)