FMO DATABASE

FMODB ID: G5871

Calculation Name: 3ER6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ER6

Chain ID: A

ChEMBL ID:

UniProt ID: Q87I90

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2112109.400682
FMO2-HF: Nuclear repulsion	2038117.046643
FMO2-HF: Total energy	-73992.354039
FMO2-MP2: Total energy	-74210.468447

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:7:LYS)

Summations of interaction energy for fragment #1(A:7: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.
-83.053	-80.008	0.109	-1.29	-1.863	0.001

Interaction energy analysis for fragmet #1(A:7:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.937 / q_NPA : 0.957

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	9	LEU	0	-0.024	0.010	3.818	5.244	7.242	-0.017	-0.969	-1.012	0.002
4	A	10	ARG	1	0.887	0.943	6.510	27.490	27.490	0.000	0.000	0.000	0.000
5	A	11	VAL	0	0.014	0.008	10.192	1.622	1.622	0.000	0.000	0.000	0.000
6	A	12	VAL	0	0.006	0.006	13.231	-0.277	-0.277	0.000	0.000	0.000	0.000
7	A	13	ALA	0	-0.004	-0.006	16.650	0.665	0.665	0.000	0.000	0.000	0.000
8	A	14	LEU	0	0.028	0.017	19.610	0.205	0.205	0.000	0.000	0.000	0.000
9	A	15	ALA	0	0.015	-0.001	22.983	0.413	0.413	0.000	0.000	0.000	0.000
10	A	16	PRO	0	0.006	-0.007	25.879	0.143	0.143	0.000	0.000	0.000	0.000
11	A	17	THR	0	0.047	0.022	28.994	0.352	0.352	0.000	0.000	0.000	0.000
12	A	18	GLY	0	0.029	0.024	30.820	-0.166	-0.166	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.823	0.896	32.175	8.887	8.887	0.000	0.000	0.000	0.000
14	A	20	TYR	0	0.008	-0.003	31.557	0.317	0.317	0.000	0.000	0.000	0.000
15	A	21	PHE	0	0.078	0.040	26.754	-0.076	-0.076	0.000	0.000	0.000	0.000
16	A	22	ALA	0	0.026	0.016	26.482	-0.401	-0.401	0.000	0.000	0.000	0.000
17	A	23	SER	0	0.048	0.027	25.834	-0.336	-0.336	0.000	0.000	0.000	0.000
18	A	24	ILE	0	0.017	0.025	21.676	-0.354	-0.354	0.000	0.000	0.000	0.000
19	A	25	ILE	0	-0.009	-0.001	21.496	-0.608	-0.608	0.000	0.000	0.000	0.000
20	A	26	SER	0	0.073	0.030	21.762	-0.268	-0.268	0.000	0.000	0.000	0.000
21	A	27	SER	0	-0.071	-0.047	19.431	-0.204	-0.204	0.000	0.000	0.000	0.000
22	A	28	LEU	0	0.002	-0.005	16.274	-0.532	-0.532	0.000	0.000	0.000	0.000
23	A	29	GLU	-1	-0.882	-0.932	17.144	-13.542	-13.542	0.000	0.000	0.000	0.000
24	A	30	ILE	0	-0.058	-0.014	17.748	-0.246	-0.246	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.010	-0.021	13.491	-0.467	-0.467	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.875	-0.926	13.338	-21.361	-21.361	0.000	0.000	0.000	0.000
27	A	33	THR	0	-0.007	-0.009	14.168	-0.557	-0.557	0.000	0.000	0.000	0.000
28	A	34	ALA	0	-0.005	0.000	13.878	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	35	ALA	0	-0.004	-0.008	9.890	-0.472	-0.472	0.000	0.000	0.000	0.000
30	A	36	GLU	-1	-0.939	-0.959	11.065	-18.016	-18.016	0.000	0.000	0.000	0.000
31	A	37	PHE	0	-0.060	-0.044	13.691	0.349	0.349	0.000	0.000	0.000	0.000
32	A	38	ALA	0	-0.072	-0.032	9.672	0.472	0.472	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.961	-0.971	10.230	-20.015	-20.015	0.000	0.000	0.000	0.000
34	A	40	PHE	0	-0.070	-0.029	2.887	-4.924	-3.988	0.127	-0.288	-0.775	-0.001
35	A	41	GLN	0	0.046	0.013	6.342	0.885	0.885	0.000	0.000	0.000	0.000
36	A	42	GLY	0	-0.038	-0.016	4.493	-2.344	-2.233	-0.001	-0.033	-0.076	0.000
37	A	43	PHE	0	0.022	0.007	5.534	-1.615	-1.615	0.000	0.000	0.000	0.000
38	A	44	MET	0	-0.041	-0.014	6.779	1.193	1.193	0.000	0.000	0.000	0.000
39	A	45	THR	0	-0.010	-0.025	10.306	1.003	1.003	0.000	0.000	0.000	0.000
40	A	46	HIS	0	0.009	0.001	11.442	1.351	1.351	0.000	0.000	0.000	0.000
41	A	47	VAL	0	0.004	0.014	16.434	0.508	0.508	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.031	-0.008	19.223	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	49	THR	0	0.012	-0.023	21.972	0.292	0.292	0.000	0.000	0.000	0.000
44	A	50	PRO	0	0.063	0.038	25.712	-0.185	-0.185	0.000	0.000	0.000	0.000
45	A	51	ASN	0	0.017	0.017	27.782	-0.239	-0.239	0.000	0.000	0.000	0.000
46	A	52	ASN	0	-0.007	-0.023	24.031	-0.231	-0.231	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.883	0.957	26.313	10.304	10.304	0.000	0.000	0.000	0.000
48	A	54	PRO	0	0.026	0.018	28.234	-0.215	-0.215	0.000	0.000	0.000	0.000
49	A	55	LEU	0	-0.005	0.022	27.185	0.366	0.366	0.000	0.000	0.000	0.000
50	A	56	ILE	0	0.017	0.005	30.417	0.032	0.032	0.000	0.000	0.000	0.000
51	A	57	GLY	0	0.030	0.032	32.814	0.069	0.069	0.000	0.000	0.000	0.000
52	A	58	ARG	1	0.828	0.892	33.573	8.903	8.903	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.042	0.012	35.607	-0.160	-0.160	0.000	0.000	0.000	0.000
54	A	60	GLY	0	-0.009	0.009	37.670	0.002	0.002	0.000	0.000	0.000	0.000
55	A	61	ILE	0	0.023	0.027	31.132	-0.070	-0.070	0.000	0.000	0.000	0.000
56	A	62	SER	0	-0.012	-0.015	31.877	0.015	0.015	0.000	0.000	0.000	0.000
57	A	63	VAL	0	0.009	-0.001	25.813	-0.139	-0.139	0.000	0.000	0.000	0.000
58	A	64	GLN	0	-0.011	-0.022	24.938	0.513	0.513	0.000	0.000	0.000	0.000
59	A	65	PRO	0	0.019	0.028	22.125	-0.387	-0.387	0.000	0.000	0.000	0.000
60	A	66	THR	0	0.042	0.009	18.085	0.485	0.485	0.000	0.000	0.000	0.000
61	A	67	ALA	0	-0.007	0.004	17.146	-0.800	-0.800	0.000	0.000	0.000	0.000
62	A	68	GLN	0	-0.020	-0.011	19.194	1.245	1.245	0.000	0.000	0.000	0.000
63	A	69	TRP	0	0.029	-0.001	19.354	-1.088	-1.088	0.000	0.000	0.000	0.000
64	A	70	GLN	0	0.070	0.042	19.661	-0.944	-0.944	0.000	0.000	0.000	0.000
65	A	71	SER	0	-0.065	-0.022	16.476	0.035	0.035	0.000	0.000	0.000	0.000
66	A	72	PHE	0	-0.056	-0.027	13.295	-1.675	-1.675	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.843	-0.907	15.055	-16.877	-16.877	0.000	0.000	0.000	0.000
68	A	74	PHE	0	-0.046	-0.034	8.777	0.238	0.238	0.000	0.000	0.000	0.000
69	A	75	THR	0	0.021	-0.012	12.044	-1.622	-1.622	0.000	0.000	0.000	0.000
70	A	76	ASN	0	0.017	0.044	7.347	-0.473	-0.473	0.000	0.000	0.000	0.000
71	A	77	ILE	0	0.025	0.021	11.168	1.384	1.384	0.000	0.000	0.000	0.000
72	A	78	LEU	0	0.008	0.022	13.870	-0.699	-0.699	0.000	0.000	0.000	0.000
73	A	79	ILE	0	-0.015	-0.012	17.000	0.611	0.611	0.000	0.000	0.000	0.000
74	A	80	ILE	0	0.006	0.011	19.715	0.017	0.017	0.000	0.000	0.000	0.000
75	A	81	GLY	0	0.023	-0.019	23.355	0.298	0.298	0.000	0.000	0.000	0.000
76	A	82	SER	0	-0.050	-0.051	25.536	0.297	0.297	0.000	0.000	0.000	0.000
77	A	83	ILE	0	0.017	0.000	29.300	-0.213	-0.213	0.000	0.000	0.000	0.000
78	A	84	GLY	0	-0.058	-0.018	31.848	0.262	0.262	0.000	0.000	0.000	0.000
79	A	85	ASP	-1	-0.834	-0.925	34.678	-7.741	-7.741	0.000	0.000	0.000	0.000
80	A	86	PRO	0	0.007	0.007	34.954	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.010	0.013	36.800	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	88	GLU	-1	-0.880	-0.915	38.986	-7.973	-7.973	0.000	0.000	0.000	0.000
83	A	89	SER	0	-0.004	-0.034	34.956	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	90	LEU	0	0.002	0.001	33.175	-0.218	-0.218	0.000	0.000	0.000	0.000
85	A	91	ASP	-1	-0.859	-0.935	35.103	-8.324	-8.324	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.732	0.853	37.001	8.216	8.216	0.000	0.000	0.000	0.000
87	A	93	ILE	0	-0.085	-0.024	30.452	-0.201	-0.201	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.845	-0.928	29.725	-10.403	-10.403	0.000	0.000	0.000	0.000
89	A	95	PRO	0	0.033	0.008	30.813	-0.269	-0.269	0.000	0.000	0.000	0.000
90	A	96	ALA	0	0.056	0.027	28.129	-0.216	-0.216	0.000	0.000	0.000	0.000
91	A	97	LEU	0	-0.033	-0.009	24.924	-0.512	-0.512	0.000	0.000	0.000	0.000
92	A	98	PHE	0	0.004	-0.016	26.298	-0.369	-0.369	0.000	0.000	0.000	0.000
93	A	99	ASP	-1	-0.916	-0.950	27.171	-10.763	-10.763	0.000	0.000	0.000	0.000
94	A	100	TRP	0	-0.020	-0.014	18.870	-0.193	-0.193	0.000	0.000	0.000	0.000
95	A	101	ILE	0	-0.018	-0.015	22.267	-0.577	-0.577	0.000	0.000	0.000	0.000
96	A	102	ARG	1	0.980	0.996	22.801	10.215	10.215	0.000	0.000	0.000	0.000
97	A	103	GLU	-1	-0.884	-0.945	21.583	-13.913	-13.913	0.000	0.000	0.000	0.000
98	A	104	LEU	0	-0.019	-0.013	16.741	-0.514	-0.514	0.000	0.000	0.000	0.000
99	A	105	HIS	0	0.012	0.003	18.651	-0.835	-0.835	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.054	-0.024	20.337	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	107	LYS	1	0.811	0.911	16.801	15.689	15.689	0.000	0.000	0.000	0.000
102	A	108	GLY	0	-0.007	0.005	16.334	-0.796	-0.796	0.000	0.000	0.000	0.000
103	A	109	SER	0	-0.074	-0.043	14.526	-0.460	-0.460	0.000	0.000	0.000	0.000
104	A	110	LYS	1	0.759	0.874	12.780	17.101	17.101	0.000	0.000	0.000	0.000
105	A	111	ILE	0	0.007	0.004	16.041	-0.417	-0.417	0.000	0.000	0.000	0.000
106	A	112	VAL	0	0.011	0.005	17.287	0.547	0.547	0.000	0.000	0.000	0.000
107	A	113	ALA	0	-0.009	0.009	20.255	-0.102	-0.102	0.000	0.000	0.000	0.000
108	A	114	ILE	0	0.004	-0.011	22.790	0.260	0.260	0.000	0.000	0.000	0.000
109	A	115	ASP	-1	-0.805	-0.885	25.658	-9.363	-9.363	0.000	0.000	0.000	0.000
110	A	116	THR	0	0.014	-0.008	29.398	-0.173	-0.173	0.000	0.000	0.000	0.000
111	A	117	GLY	0	0.045	0.045	27.044	0.099	0.099	0.000	0.000	0.000	0.000
112	A	118	ILE	0	-0.060	-0.047	27.343	-0.151	-0.151	0.000	0.000	0.000	0.000
113	A	119	PHE	0	0.029	0.013	28.832	0.043	0.043	0.000	0.000	0.000	0.000
114	A	120	VAL	0	-0.005	0.007	27.566	0.122	0.122	0.000	0.000	0.000	0.000
115	A	121	VAL	0	-0.008	-0.012	24.397	-0.043	-0.043	0.000	0.000	0.000	0.000
116	A	122	ALA	0	-0.027	0.001	27.608	0.042	0.042	0.000	0.000	0.000	0.000
117	A	123	LYS	1	0.906	0.950	31.093	8.783	8.783	0.000	0.000	0.000	0.000
118	A	124	ALA	0	-0.064	-0.030	27.953	0.091	0.091	0.000	0.000	0.000	0.000
119	A	125	GLY	0	0.004	0.008	29.358	-0.113	-0.113	0.000	0.000	0.000	0.000
120	A	126	LEU	0	-0.081	-0.044	23.475	-0.117	-0.117	0.000	0.000	0.000	0.000
121	A	127	LEU	0	-0.042	-0.011	25.877	-0.250	-0.250	0.000	0.000	0.000	0.000
122	A	128	GLN	0	0.043	0.030	26.662	0.270	0.270	0.000	0.000	0.000	0.000
123	A	129	GLN	0	-0.106	-0.076	27.500	0.594	0.594	0.000	0.000	0.000	0.000
124	A	130	ASN	0	-0.040	-0.019	30.920	0.066	0.066	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.922	0.962	31.036	8.488	8.488	0.000	0.000	0.000	0.000
126	A	132	ALA	0	0.043	0.012	30.171	-0.350	-0.350	0.000	0.000	0.000	0.000
127	A	133	VAL	0	-0.050	-0.010	28.914	0.203	0.203	0.000	0.000	0.000	0.000
128	A	134	MET	0	0.026	0.029	31.531	-0.161	-0.161	0.000	0.000	0.000	0.000
129	A	135	HIS	0	-0.032	-0.021	32.450	0.413	0.413	0.000	0.000	0.000	0.000
130	A	136	SER	0	0.025	-0.025	35.058	0.071	0.071	0.000	0.000	0.000	0.000
131	A	137	TYR	0	-0.066	-0.008	37.823	0.187	0.187	0.000	0.000	0.000	0.000
132	A	138	PHE	0	0.053	0.004	35.550	0.076	0.076	0.000	0.000	0.000	0.000
133	A	139	ALA	0	0.002	0.009	37.626	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	140	HIS	0	-0.033	-0.027	38.560	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	141	LEU	0	0.028	0.019	38.753	0.025	0.025	0.000	0.000	0.000	0.000
136	A	142	PHE	0	0.015	-0.012	32.546	-0.042	-0.042	0.000	0.000	0.000	0.000
137	A	143	GLY	0	-0.008	0.001	37.806	-0.041	-0.041	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.875	-0.929	40.521	-6.608	-6.608	0.000	0.000	0.000	0.000
139	A	145	LEU	0	-0.084	-0.052	37.915	0.026	0.026	0.000	0.000	0.000	0.000
140	A	146	PHE	0	0.005	-0.001	34.575	-0.153	-0.153	0.000	0.000	0.000	0.000
141	A	147	PRO	0	-0.002	0.028	38.184	-0.041	-0.041	0.000	0.000	0.000	0.000
142	A	148	GLU	-1	-0.932	-0.977	37.000	-7.846	-7.846	0.000	0.000	0.000	0.000
143	A	149	ILE	0	-0.049	-0.012	32.571	-0.185	-0.185	0.000	0.000	0.000	0.000
144	A	150	MET	0	-0.007	0.009	35.849	0.122	0.122	0.000	0.000	0.000	0.000
145	A	151	LEU	0	0.016	0.003	34.352	-0.254	-0.254	0.000	0.000	0.000	0.000
146	A	152	MET	0	-0.030	-0.013	32.284	0.293	0.293	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.004	-0.016	34.333	-0.117	-0.117	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.965	-0.971	35.976	-7.333	-7.333	0.000	0.000	0.000	0.000
149	A	155	GLN	0	-0.052	-0.021	29.169	0.049	0.049	0.000	0.000	0.000	0.000
150	A	156	LYS	1	0.959	0.968	29.752	8.622	8.622	0.000	0.000	0.000	0.000
151	A	157	ALA	0	-0.012	-0.017	25.108	-0.235	-0.235	0.000	0.000	0.000	0.000
152	A	158	LEU	0	0.013	0.013	25.804	0.318	0.318	0.000	0.000	0.000	0.000
153	A	159	ILE	0	0.004	0.003	20.328	-0.283	-0.283	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.788	-0.878	23.362	-9.980	-9.980	0.000	0.000	0.000	0.000
155	A	161	GLY	0	0.018	0.011	21.856	-0.209	-0.209	0.000	0.000	0.000	0.000
156	A	162	ASN	0	0.025	0.000	15.331	-0.187	-0.187	0.000	0.000	0.000	0.000
157	A	163	VAL	0	0.009	0.019	18.958	-0.579	-0.579	0.000	0.000	0.000	0.000
158	A	164	TYR	0	-0.047	-0.053	16.396	0.414	0.414	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.022	0.024	21.705	-0.081	-0.081	0.000	0.000	0.000	0.000
160	A	166	SER	0	0.017	-0.025	23.978	0.204	0.204	0.000	0.000	0.000	0.000
161	A	167	SER	0	0.023	0.000	25.933	0.058	0.058	0.000	0.000	0.000	0.000
162	A	168	GLY	0	-0.008	0.030	28.930	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	169	PRO	0	0.009	-0.015	29.539	0.290	0.290	0.000	0.000	0.000	0.000
164	A	170	TYR	0	-0.014	-0.031	28.486	-0.354	-0.354	0.000	0.000	0.000	0.000
165	A	171	SER	0	-0.004	0.013	27.193	-0.149	-0.149	0.000	0.000	0.000	0.000
166	A	172	HIS	0	0.050	0.026	23.054	0.102	0.102	0.000	0.000	0.000	0.000
167	A	173	SER	0	0.051	0.024	22.228	-0.464	-0.464	0.000	0.000	0.000	0.000
168	A	174	SER	0	-0.006	0.006	21.493	-0.409	-0.409	0.000	0.000	0.000	0.000
169	A	175	VAL	0	0.063	0.026	19.715	-0.285	-0.285	0.000	0.000	0.000	0.000
170	A	176	MET	0	-0.010	0.005	17.784	-0.814	-0.814	0.000	0.000	0.000	0.000
171	A	177	LEU	0	-0.024	-0.012	16.521	-0.745	-0.745	0.000	0.000	0.000	0.000
172	A	178	GLU	-1	-0.803	-0.856	16.787	-12.946	-12.946	0.000	0.000	0.000	0.000
173	A	179	ILE	0	0.009	0.009	12.954	-0.598	-0.598	0.000	0.000	0.000	0.000
174	A	180	VAL	0	-0.010	-0.014	12.527	-1.032	-1.032	0.000	0.000	0.000	0.000
175	A	181	GLU	-1	-0.816	-0.877	12.286	-13.997	-13.997	0.000	0.000	0.000	0.000
176	A	182	GLU	-1	-0.824	-0.883	12.148	-16.232	-16.232	0.000	0.000	0.000	0.000
177	A	183	TYR	0	-0.041	-0.022	6.906	-1.019	-1.019	0.000	0.000	0.000	0.000
178	A	184	PHE	0	-0.022	-0.005	6.501	-1.460	-1.460	0.000	0.000	0.000	0.000
179	A	185	GLY	0	0.031	0.034	9.864	0.353	0.353	0.000	0.000	0.000	0.000
180	A	186	LYS	1	0.874	0.893	12.963	13.053	13.053	0.000	0.000	0.000	0.000
181	A	187	HIS	0	0.035	0.020	16.111	0.448	0.448	0.000	0.000	0.000	0.000
182	A	188	THR	0	0.073	0.042	12.099	0.672	0.672	0.000	0.000	0.000	0.000
183	A	189	ARG	1	0.776	0.862	15.098	13.068	13.068	0.000	0.000	0.000	0.000
184	A	190	ASN	0	-0.050	-0.038	16.969	0.560	0.560	0.000	0.000	0.000	0.000
185	A	191	LEU	0	0.020	0.012	16.909	0.556	0.556	0.000	0.000	0.000	0.000
186	A	192	GLY	0	0.057	0.025	18.146	0.295	0.295	0.000	0.000	0.000	0.000
187	A	193	ASN	0	-0.005	-0.008	19.160	0.443	0.443	0.000	0.000	0.000	0.000
188	A	194	GLN	0	-0.031	-0.010	22.278	0.471	0.471	0.000	0.000	0.000	0.000
189	A	195	PHE	0	-0.021	-0.013	20.830	0.369	0.369	0.000	0.000	0.000	0.000
190	A	196	LEU	0	-0.036	-0.023	21.425	0.285	0.285	0.000	0.000	0.000	0.000
191	A	197	SER	0	-0.068	-0.020	24.715	0.468	0.468	0.000	0.000	0.000	0.000
192	A	198	THR	0	-0.078	-0.045	25.091	0.495	0.495	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LYS)