FMO DATABASE

FMODB ID: JLZK9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1970425.988897
FMO2-HF: Nuclear repulsion	1899830.834249
FMO2-HF: Total energy	-70595.154648
FMO2-MP2: Total energy	-70805.179478

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.
-319.473	-307.212	29.111	-18.98	-22.392	-0.195

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 : 0.846 / 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	6	ALA	0	0.003	0.006	3.751	-3.194	0.006	-0.040	-1.658	-1.502	0.005
4	A	7	VAL	0	-0.005	0.003	6.088	3.697	3.697	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.009	0.001	9.805	-0.325	-0.325	0.000	0.000	0.000	0.000
6	A	9	THR	0	0.040	0.024	12.444	1.335	1.335	0.000	0.000	0.000	0.000
7	A	10	GLY	0	0.031	0.011	16.140	-0.230	-0.230	0.000	0.000	0.000	0.000
8	A	11	ALA	0	-0.003	-0.005	15.563	0.041	0.041	0.000	0.000	0.000	0.000
9	A	12	THR	0	0.045	0.027	17.053	0.001	0.001	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.052	-0.018	20.043	0.852	0.852	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.024	0.000	19.770	-0.530	-0.530	0.000	0.000	0.000	0.000
12	A	15	MET	0	0.012	-0.007	17.074	-0.647	-0.647	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.067	0.043	15.102	-1.205	-1.205	0.000	0.000	0.000	0.000
14	A	17	ILE	0	0.035	0.034	14.666	-1.535	-1.535	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.844	-0.919	15.123	-19.566	-19.566	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.041	-0.027	10.375	-1.602	-1.602	0.000	0.000	0.000	0.000
17	A	20	VAL	0	-0.001	-0.002	10.323	-3.184	-3.184	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.880	0.928	10.821	16.904	16.904	0.000	0.000	0.000	0.000
19	A	22	ASP	-1	-0.886	-0.927	8.135	-34.970	-34.970	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.034	-0.005	5.081	-2.919	-2.919	0.000	0.000	0.000	0.000
21	A	24	SER	0	0.004	0.013	5.912	-5.734	-5.734	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.844	0.939	6.696	36.938	36.938	0.000	0.000	0.000	0.000
23	A	26	ASP	-1	-0.794	-0.881	1.731	-110.084	-112.615	12.912	-5.853	-4.527	-0.072
24	A	27	HIS	0	-0.010	-0.008	2.054	-46.680	-42.383	14.398	-7.734	-10.961	-0.092
25	A	28	ILE	0	0.021	0.027	3.543	7.283	7.897	0.019	-0.030	-0.603	0.000
26	A	29	VAL	0	-0.035	-0.024	5.606	-2.384	-2.384	0.000	0.000	0.000	0.000
27	A	30	TYR	0	0.001	0.004	7.574	2.623	2.623	0.000	0.000	0.000	0.000
28	A	31	ALA	0	0.020	0.008	11.138	-0.330	-0.330	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.018	0.007	13.898	1.354	1.354	0.000	0.000	0.000	0.000
30	A	33	GLY	0	-0.055	-0.038	16.826	-0.250	-0.250	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.877	0.925	20.012	12.297	12.297	0.000	0.000	0.000	0.000
32	A	35	ASN	0	-0.030	-0.017	23.335	0.464	0.464	0.000	0.000	0.000	0.000
33	A	36	PRO	0	0.109	0.034	23.155	-0.515	-0.515	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.893	-0.937	23.920	-11.802	-11.802	0.000	0.000	0.000	0.000
35	A	38	HIS	0	-0.046	-0.025	21.224	-0.488	-0.488	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.009	0.012	18.280	-0.851	-0.851	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.008	0.009	18.985	-0.658	-0.658	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.012	-0.007	20.047	-0.368	-0.368	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.067	-0.048	15.309	-0.687	-0.687	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.022	-0.013	15.504	-1.135	-1.135	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.958	-0.958	16.412	-14.073	-14.073	0.000	0.000	0.000	0.000
42	A	45	ILE	0	-0.135	-0.065	11.932	-0.266	-0.266	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.892	-0.949	10.675	-20.375	-20.375	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.004	0.001	8.428	-2.186	-2.186	0.000	0.000	0.000	0.000
45	A	48	VAL	0	-0.040	-0.025	8.703	-2.768	-2.768	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.800	-0.888	10.921	-16.304	-16.304	0.000	0.000	0.000	0.000
47	A	50	PRO	0	-0.004	0.011	12.698	-0.413	-0.413	0.000	0.000	0.000	0.000
48	A	51	ILE	0	-0.049	-0.038	14.136	0.792	0.792	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.882	-0.956	17.820	-13.229	-13.229	0.000	0.000	0.000	0.000
50	A	53	SER	0	-0.075	-0.069	20.211	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.868	-0.911	22.193	-11.407	-11.407	0.000	0.000	0.000	0.000
52	A	55	ILE	0	0.051	0.005	18.383	0.099	0.099	0.000	0.000	0.000	0.000
53	A	56	VAL	0	0.013	0.005	22.476	-0.116	-0.116	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.870	0.954	25.180	11.493	11.493	0.000	0.000	0.000	0.000
55	A	58	GLU	-1	-0.800	-0.879	22.001	-13.287	-13.287	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.087	-0.053	19.685	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.032	-0.025	22.391	0.047	0.047	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.964	-0.976	25.819	-9.781	-9.781	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.851	-0.929	25.407	-11.098	-11.098	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.029	0.000	24.354	-0.057	-0.057	0.000	0.000	0.000	0.000
61	A	64	GLY	0	-0.004	-0.006	20.368	-0.368	-0.368	0.000	0.000	0.000	0.000
62	A	65	VAL	0	0.037	0.008	17.470	0.409	0.409	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.808	-0.897	17.585	-13.583	-13.583	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.764	0.854	15.671	16.461	16.461	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.019	-0.010	12.194	-1.002	-1.002	0.000	0.000	0.000	0.000
66	A	69	LYS	1	0.815	0.906	13.509	12.757	12.757	0.000	0.000	0.000	0.000
67	A	70	ASN	0	-0.089	-0.030	12.369	-0.439	-0.439	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.003	0.021	8.499	-0.466	-0.466	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.818	-0.902	9.474	-21.640	-21.640	0.000	0.000	0.000	0.000
70	A	73	HIS	1	0.794	0.877	5.781	25.686	25.686	0.000	0.000	0.000	0.000
71	A	74	VAL	0	0.010	0.000	6.305	-1.056	-1.056	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.808	-0.904	2.655	-59.625	-53.782	1.818	-3.497	-4.164	-0.036
73	A	76	THR	0	-0.013	0.008	3.661	3.271	3.489	-0.001	-0.027	-0.190	0.000
74	A	77	LEU	0	0.008	0.020	6.489	1.909	1.909	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.014	-0.013	9.224	0.806	0.806	0.000	0.000	0.000	0.000
76	A	79	HIS	0	0.004	-0.005	11.896	1.199	1.199	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.010	-0.011	15.647	0.549	0.549	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.042	0.000	17.222	1.083	1.083	0.000	0.000	0.000	0.000
79	A	92	GLY	0	0.073	0.034	40.802	0.111	0.111	0.000	0.000	0.000	0.000
80	A	93	SER	0	0.016	-0.018	39.206	-0.128	-0.128	0.000	0.000	0.000	0.000
81	A	94	VAL	0	-0.013	0.010	38.108	-0.196	-0.196	0.000	0.000	0.000	0.000
82	A	95	ALA	0	0.037	0.014	36.985	-0.202	-0.202	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-0.857	-0.911	34.587	-9.264	-9.264	0.000	0.000	0.000	0.000
84	A	97	TRP	0	0.005	-0.028	33.470	-0.363	-0.363	0.000	0.000	0.000	0.000
85	A	98	HIS	0	0.022	0.013	32.595	-0.420	-0.420	0.000	0.000	0.000	0.000
86	A	99	ALA	0	0.052	0.037	30.834	-0.328	-0.328	0.000	0.000	0.000	0.000
87	A	100	HIS	0	-0.003	-0.017	28.848	-0.658	-0.658	0.000	0.000	0.000	0.000
88	A	101	LEU	0	-0.038	-0.012	27.633	-0.465	-0.465	0.000	0.000	0.000	0.000
89	A	102	ASP	-1	-0.832	-0.920	27.248	-11.058	-11.058	0.000	0.000	0.000	0.000
90	A	103	LEU	0	-0.046	-0.022	23.354	-0.529	-0.529	0.000	0.000	0.000	0.000
91	A	104	ASN	0	-0.030	-0.026	23.215	-0.949	-0.949	0.000	0.000	0.000	0.000
92	A	105	VAL	0	-0.038	-0.026	23.036	-0.387	-0.387	0.000	0.000	0.000	0.000
93	A	106	ILE	0	-0.007	-0.004	23.415	-0.422	-0.422	0.000	0.000	0.000	0.000
94	A	107	VAL	0	0.057	0.046	20.057	-0.349	-0.349	0.000	0.000	0.000	0.000
95	A	108	PRO	0	0.001	0.007	18.576	-0.587	-0.587	0.000	0.000	0.000	0.000
96	A	109	ALA	0	0.013	0.019	18.594	-0.736	-0.736	0.000	0.000	0.000	0.000
97	A	110	GLU	-1	-0.755	-0.828	20.305	-13.420	-13.420	0.000	0.000	0.000	0.000
98	A	111	LEU	0	0.015	0.000	15.352	-0.198	-0.198	0.000	0.000	0.000	0.000
99	A	112	SER	0	-0.009	-0.030	15.292	-1.353	-1.353	0.000	0.000	0.000	0.000
100	A	113	ARG	1	0.789	0.859	16.239	12.924	12.924	0.000	0.000	0.000	0.000
101	A	114	GLN	0	-0.110	-0.071	17.918	-0.589	-0.589	0.000	0.000	0.000	0.000
102	A	115	LEU	0	0.012	0.007	11.946	-0.084	-0.084	0.000	0.000	0.000	0.000
103	A	116	LEU	0	0.009	0.012	13.164	-1.230	-1.230	0.000	0.000	0.000	0.000
104	A	117	PRO	0	-0.043	-0.028	14.331	-0.658	-0.658	0.000	0.000	0.000	0.000
105	A	118	ALA	0	0.074	0.040	9.831	-0.279	-0.279	0.000	0.000	0.000	0.000
106	A	119	LEU	0	-0.025	0.005	9.234	-2.074	-2.074	0.000	0.000	0.000	0.000
107	A	120	ARG	1	0.813	0.863	10.490	15.013	15.013	0.000	0.000	0.000	0.000
108	A	121	ALA	0	-0.061	-0.015	10.438	-0.358	-0.358	0.000	0.000	0.000	0.000
109	A	122	ALA	0	-0.031	-0.027	6.027	0.173	0.173	0.000	0.000	0.000	0.000
110	A	123	SER	0	-0.054	-0.010	7.143	-2.084	-2.084	0.000	0.000	0.000	0.000
111	A	124	GLY	0	0.039	0.033	6.725	-2.344	-2.344	0.000	0.000	0.000	0.000
112	A	125	CYS	0	-0.089	-0.039	7.071	3.742	3.742	0.000	0.000	0.000	0.000
113	A	126	VAL	0	0.029	0.010	9.020	-0.977	-0.977	0.000	0.000	0.000	0.000
114	A	127	ILE	0	-0.026	-0.022	9.031	1.404	1.404	0.000	0.000	0.000	0.000
115	A	128	TYR	0	-0.010	-0.015	12.725	0.348	0.348	0.000	0.000	0.000	0.000
116	A	129	ILE	0	-0.009	0.006	14.783	-0.051	-0.051	0.000	0.000	0.000	0.000
117	A	130	ASN	0	-0.021	-0.022	17.865	1.137	1.137	0.000	0.000	0.000	0.000
118	A	141	ASN	0	0.059	0.031	34.791	0.142	0.142	0.000	0.000	0.000	0.000
119	A	142	THR	0	-0.026	-0.029	35.061	-0.246	-0.246	0.000	0.000	0.000	0.000
120	A	143	ILE	0	0.030	0.023	32.275	-0.162	-0.162	0.000	0.000	0.000	0.000
121	A	144	TYR	0	-0.046	-0.041	30.367	-0.322	-0.322	0.000	0.000	0.000	0.000
122	A	145	ALA	0	0.007	0.015	29.822	-0.354	-0.354	0.000	0.000	0.000	0.000
123	A	146	ALA	0	0.039	0.028	30.649	-0.246	-0.246	0.000	0.000	0.000	0.000
124	A	147	SER	0	0.047	0.020	27.520	-0.310	-0.310	0.000	0.000	0.000	0.000
125	A	148	LYS	1	0.984	0.997	25.692	11.341	11.341	0.000	0.000	0.000	0.000
126	A	149	HIS	0	-0.079	-0.045	25.808	-0.375	-0.375	0.000	0.000	0.000	0.000
127	A	150	ALA	0	-0.017	-0.011	27.346	-0.172	-0.172	0.000	0.000	0.000	0.000
128	A	151	LEU	0	-0.004	0.014	20.144	-0.204	-0.204	0.000	0.000	0.000	0.000
129	A	152	ARG	1	0.857	0.919	22.286	13.322	13.322	0.000	0.000	0.000	0.000
130	A	153	GLY	0	-0.002	-0.006	23.460	-0.239	-0.239	0.000	0.000	0.000	0.000
131	A	154	LEU	0	-0.001	0.004	21.298	0.025	0.025	0.000	0.000	0.000	0.000
132	A	155	ALA	0	0.013	0.006	18.980	-0.348	-0.348	0.000	0.000	0.000	0.000
133	A	156	ASP	-1	-0.784	-0.878	19.864	-14.838	-14.838	0.000	0.000	0.000	0.000
134	A	157	ALA	0	-0.050	-0.037	22.169	0.072	0.072	0.000	0.000	0.000	0.000
135	A	158	PHE	0	0.112	0.064	15.423	0.051	0.051	0.000	0.000	0.000	0.000
136	A	159	ARG	1	0.812	0.879	16.979	16.820	16.820	0.000	0.000	0.000	0.000
137	A	160	LYS	1	0.838	0.926	18.823	12.286	12.286	0.000	0.000	0.000	0.000
138	A	161	GLU	-1	-0.958	-0.978	21.274	-13.027	-13.027	0.000	0.000	0.000	0.000
139	A	162	GLU	-1	-0.731	-0.821	16.187	-16.615	-16.615	0.000	0.000	0.000	0.000
140	A	163	ALA	0	-0.011	0.008	16.431	-0.777	-0.777	0.000	0.000	0.000	0.000
141	A	164	ASN	0	-0.053	-0.043	16.461	-0.603	-0.603	0.000	0.000	0.000	0.000
142	A	165	ASN	0	-0.087	-0.056	16.117	0.610	0.610	0.000	0.000	0.000	0.000
143	A	166	GLY	0	0.028	0.032	12.780	-0.661	-0.661	0.000	0.000	0.000	0.000
144	A	167	ILE	0	-0.029	0.003	11.261	-2.039	-2.039	0.000	0.000	0.000	0.000
145	A	168	ARG	1	0.822	0.902	6.864	35.688	35.688	0.000	0.000	0.000	0.000
146	A	169	VAL	0	-0.004	0.005	12.181	-0.792	-0.792	0.000	0.000	0.000	0.000
147	A	170	SER	0	-0.050	-0.037	12.851	1.163	1.163	0.000	0.000	0.000	0.000
148	A	171	THR	0	-0.037	-0.011	14.714	0.159	0.159	0.000	0.000	0.000	0.000
149	A	172	VAL	0	0.029	0.020	14.155	0.364	0.364	0.000	0.000	0.000	0.000
150	A	173	SER	0	-0.017	-0.025	17.207	0.419	0.419	0.000	0.000	0.000	0.000
151	A	174	PRO	0	0.025	0.024	19.873	0.415	0.415	0.000	0.000	0.000	0.000
152	A	175	GLY	0	0.019	0.007	22.583	0.364	0.364	0.000	0.000	0.000	0.000
153	A	176	PRO	0	-0.035	-0.029	26.375	-0.027	-0.027	0.000	0.000	0.000	0.000
154	A	177	THR	0	-0.025	-0.022	29.365	0.314	0.314	0.000	0.000	0.000	0.000
155	A	194	ARG	1	0.913	0.948	32.301	9.234	9.234	0.000	0.000	0.000	0.000
156	A	195	PRO	0	0.034	0.021	31.049	-0.175	-0.175	0.000	0.000	0.000	0.000
157	A	196	GLU	-1	-0.838	-0.950	24.918	-12.531	-12.531	0.000	0.000	0.000	0.000
158	A	197	ILE	0	0.022	0.018	25.833	-0.374	-0.374	0.000	0.000	0.000	0.000
159	A	198	TYR	0	-0.042	-0.023	26.717	0.022	0.022	0.000	0.000	0.000	0.000
160	A	199	ILE	0	-0.071	-0.025	21.418	0.046	0.046	0.000	0.000	0.000	0.000
161	A	200	GLU	-1	-0.869	-0.935	21.040	-14.180	-14.180	0.000	0.000	0.000	0.000
162	A	201	PRO	0	0.007	0.008	19.018	-0.660	-0.660	0.000	0.000	0.000	0.000
163	A	202	LYS	1	0.900	0.939	12.112	22.606	22.606	0.000	0.000	0.000	0.000
164	A	203	GLU	-1	-0.888	-0.944	15.524	-18.346	-18.346	0.000	0.000	0.000	0.000
165	A	204	ILE	0	-0.010	-0.010	15.216	-0.626	-0.626	0.000	0.000	0.000	0.000
166	A	205	ALA	0	0.018	0.019	12.236	-1.392	-1.392	0.000	0.000	0.000	0.000
167	A	206	ASN	0	-0.017	-0.011	11.232	-3.651	-3.651	0.000	0.000	0.000	0.000
168	A	207	ALA	0	-0.033	-0.003	11.964	-1.205	-1.205	0.000	0.000	0.000	0.000
169	A	208	ILE	0	0.021	-0.003	8.498	-0.586	-0.586	0.000	0.000	0.000	0.000
170	A	209	ARG	1	0.710	0.837	3.079	56.007	56.336	0.002	-0.133	-0.199	0.000
171	A	210	PHE	0	-0.026	-0.027	7.974	-1.765	-1.765	0.000	0.000	0.000	0.000
172	A	211	VAL	0	-0.043	-0.019	9.786	0.178	0.178	0.000	0.000	0.000	0.000
173	A	212	ILE	0	-0.036	-0.026	3.460	1.323	1.548	0.004	-0.046	-0.183	0.000
174	A	213	ASP	-1	-0.846	-0.923	4.954	-56.657	-56.591	-0.001	-0.002	-0.063	0.000
175	A	214	ALA	0	-0.058	-0.005	6.525	3.440	3.440	0.000	0.000	0.000	0.000
176	A	215	GLY	0	0.044	0.015	8.669	-1.755	-1.755	0.000	0.000	0.000	0.000
177	A	216	GLU	-1	-0.861	-0.946	8.643	-30.242	-30.242	0.000	0.000	0.000	0.000
178	A	217	THR	0	-0.092	-0.034	11.477	0.701	0.701	0.000	0.000	0.000	0.000
179	A	218	THR	0	-0.056	-0.025	13.087	1.815	1.815	0.000	0.000	0.000	0.000
180	A	219	GLN	0	0.094	0.036	12.635	-1.723	-1.723	0.000	0.000	0.000	0.000
181	A	220	ILE	0	0.020	0.032	12.744	1.801	1.801	0.000	0.000	0.000	0.000
182	A	221	THR	0	0.005	0.006	14.189	-0.819	-0.819	0.000	0.000	0.000	0.000
183	A	222	ASN	0	-0.024	-0.021	16.741	0.017	0.017	0.000	0.000	0.000	0.000
184	A	223	VAL	0	0.029	0.029	15.385	0.089	0.089	0.000	0.000	0.000	0.000
185	A	224	ASP	-1	-0.832	-0.891	18.609	-13.474	-13.474	0.000	0.000	0.000	0.000
186	A	225	VAL	0	-0.007	-0.006	18.744	0.106	0.106	0.000	0.000	0.000	0.000
187	A	226	ARG	1	0.818	0.891	22.089	13.260	13.260	0.000	0.000	0.000	0.000
188	A	227	PRO	0	0.021	0.029	25.085	-0.243	-0.243	0.000	0.000	0.000	0.000
189	A	228	ARG	1	0.983	1.010	25.879	12.095	12.095	0.000	0.000	0.000	0.000

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