FMO DATABASE

FMODB ID: 1N5VZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2111547.982148
FMO2-HF: Nuclear repulsion	2037556.668903
FMO2-HF: Total energy	-73991.313245
FMO2-MP2: Total energy	-74209.495023

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.
-85.673	-82.725	0.073	-1.237	-1.784	0

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 : 0.939 / q_NPA : 0.966

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	-0.015	0.015	3.818	6.192	8.147	-0.019	-0.939	-0.997	0.001
4	A	10	ARG	1	0.879	0.945	6.511	27.336	27.336	0.000	0.000	0.000	0.000
5	A	11	VAL	0	0.016	0.008	10.193	1.703	1.703	0.000	0.000	0.000	0.000
6	A	12	VAL	0	0.007	0.003	13.232	-0.342	-0.342	0.000	0.000	0.000	0.000
7	A	13	ALA	0	-0.002	-0.003	16.631	0.678	0.678	0.000	0.000	0.000	0.000
8	A	14	LEU	0	0.032	0.014	19.611	0.199	0.199	0.000	0.000	0.000	0.000
9	A	15	ALA	0	0.003	0.000	22.984	0.411	0.411	0.000	0.000	0.000	0.000
10	A	16	PRO	0	0.012	-0.014	25.880	0.173	0.173	0.000	0.000	0.000	0.000
11	A	17	THR	0	0.052	0.032	28.995	0.353	0.353	0.000	0.000	0.000	0.000
12	A	18	GLY	0	0.028	0.019	30.821	-0.176	-0.176	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.844	0.919	32.005	8.917	8.917	0.000	0.000	0.000	0.000
14	A	20	TYR	0	0.005	-0.004	31.491	0.325	0.325	0.000	0.000	0.000	0.000
15	A	21	PHE	0	0.082	0.042	26.609	-0.069	-0.069	0.000	0.000	0.000	0.000
16	A	22	ALA	0	0.031	0.017	26.483	-0.414	-0.414	0.000	0.000	0.000	0.000
17	A	23	SER	0	0.039	0.022	25.833	-0.370	-0.370	0.000	0.000	0.000	0.000
18	A	24	ILE	0	0.019	0.024	21.710	-0.360	-0.360	0.000	0.000	0.000	0.000
19	A	25	ILE	0	-0.022	-0.008	21.497	-0.626	-0.626	0.000	0.000	0.000	0.000
20	A	26	SER	0	0.073	0.027	21.762	-0.291	-0.291	0.000	0.000	0.000	0.000
21	A	27	SER	0	-0.059	-0.041	19.408	-0.199	-0.199	0.000	0.000	0.000	0.000
22	A	28	LEU	0	0.004	-0.003	16.308	-0.572	-0.572	0.000	0.000	0.000	0.000
23	A	29	GLU	-1	-0.890	-0.932	17.144	-13.867	-13.867	0.000	0.000	0.000	0.000
24	A	30	ILE	0	-0.053	-0.014	17.670	-0.262	-0.262	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.014	-0.025	13.548	-0.487	-0.487	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.883	-0.937	13.339	-21.844	-21.844	0.000	0.000	0.000	0.000
27	A	33	THR	0	-0.012	-0.009	14.168	-0.648	-0.648	0.000	0.000	0.000	0.000
28	A	34	ALA	0	-0.003	0.001	13.802	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	35	ALA	0	-0.006	-0.005	9.913	-0.489	-0.489	0.000	0.000	0.000	0.000
30	A	36	GLU	-1	-0.930	-0.958	11.065	-18.344	-18.344	0.000	0.000	0.000	0.000
31	A	37	PHE	0	-0.053	-0.035	13.691	0.349	0.349	0.000	0.000	0.000	0.000
32	A	38	ALA	0	-0.086	-0.040	9.667	0.514	0.514	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.962	-0.973	10.229	-20.593	-20.593	0.000	0.000	0.000	0.000
34	A	40	PHE	0	-0.070	-0.023	2.777	-4.993	-4.142	0.094	-0.249	-0.696	-0.001
35	A	41	GLN	0	0.058	0.014	6.417	0.301	0.301	0.000	0.000	0.000	0.000
36	A	42	GLY	0	-0.050	-0.016	4.411	-2.859	-2.734	-0.001	-0.040	-0.084	0.000
37	A	43	PHE	0	0.016	0.001	5.270	-0.884	-0.867	-0.001	-0.009	-0.007	0.000
38	A	44	MET	0	-0.035	-0.018	7.350	-0.884	-0.884	0.000	0.000	0.000	0.000
39	A	45	THR	0	-0.021	-0.018	10.019	1.051	1.051	0.000	0.000	0.000	0.000
40	A	46	HIS	0	0.012	0.004	11.128	1.218	1.218	0.000	0.000	0.000	0.000
41	A	47	VAL	0	-0.001	0.013	16.266	0.537	0.537	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.028	-0.002	18.956	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	49	THR	0	0.003	-0.028	21.670	0.311	0.311	0.000	0.000	0.000	0.000
44	A	50	PRO	0	0.059	0.035	25.313	-0.200	-0.200	0.000	0.000	0.000	0.000
45	A	51	ASN	0	0.026	0.020	27.398	-0.253	-0.253	0.000	0.000	0.000	0.000
46	A	52	ASN	0	0.001	-0.019	23.553	-0.298	-0.298	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.881	0.955	25.890	10.221	10.221	0.000	0.000	0.000	0.000
48	A	54	PRO	0	0.028	0.017	27.891	-0.229	-0.229	0.000	0.000	0.000	0.000
49	A	55	LEU	0	-0.010	0.021	27.455	0.379	0.379	0.000	0.000	0.000	0.000
50	A	56	ILE	0	0.009	0.001	30.199	0.026	0.026	0.000	0.000	0.000	0.000
51	A	57	GLY	0	0.030	0.016	32.565	0.061	0.061	0.000	0.000	0.000	0.000
52	A	58	ARG	1	0.826	0.895	33.339	8.972	8.972	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.039	0.011	35.302	-0.165	-0.165	0.000	0.000	0.000	0.000
54	A	60	GLY	0	-0.007	0.011	37.346	0.000	0.000	0.000	0.000	0.000	0.000
55	A	61	ILE	0	0.025	0.030	30.644	-0.070	-0.070	0.000	0.000	0.000	0.000
56	A	62	SER	0	0.001	-0.010	31.726	0.053	0.053	0.000	0.000	0.000	0.000
57	A	63	VAL	0	-0.003	-0.008	25.608	-0.149	-0.149	0.000	0.000	0.000	0.000
58	A	64	GLN	0	-0.002	-0.013	24.678	0.544	0.544	0.000	0.000	0.000	0.000
59	A	65	PRO	0	0.017	0.029	21.817	-0.410	-0.410	0.000	0.000	0.000	0.000
60	A	66	THR	0	0.014	-0.009	18.205	0.374	0.374	0.000	0.000	0.000	0.000
61	A	67	ALA	0	0.017	0.014	16.722	-0.786	-0.786	0.000	0.000	0.000	0.000
62	A	68	GLN	0	-0.025	-0.014	18.731	1.336	1.336	0.000	0.000	0.000	0.000
63	A	69	TRP	0	0.032	0.003	19.046	-1.082	-1.082	0.000	0.000	0.000	0.000
64	A	70	GLN	0	0.065	0.039	19.448	-0.946	-0.946	0.000	0.000	0.000	0.000
65	A	71	SER	0	-0.058	-0.019	16.266	0.055	0.055	0.000	0.000	0.000	0.000
66	A	72	PHE	0	-0.056	-0.025	12.890	-1.665	-1.665	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.820	-0.894	15.200	-16.720	-16.720	0.000	0.000	0.000	0.000
68	A	74	PHE	0	-0.051	-0.037	8.623	0.479	0.479	0.000	0.000	0.000	0.000
69	A	75	THR	0	0.027	-0.016	11.917	-1.713	-1.713	0.000	0.000	0.000	0.000
70	A	76	ASN	0	0.015	0.043	7.680	-1.034	-1.034	0.000	0.000	0.000	0.000
71	A	77	ILE	0	0.039	0.029	11.169	1.381	1.381	0.000	0.000	0.000	0.000
72	A	78	LEU	0	0.000	0.020	13.871	-0.741	-0.741	0.000	0.000	0.000	0.000
73	A	79	ILE	0	-0.021	-0.010	16.993	0.607	0.607	0.000	0.000	0.000	0.000
74	A	80	ILE	0	0.008	0.011	19.716	0.001	0.001	0.000	0.000	0.000	0.000
75	A	81	GLY	0	0.016	-0.021	23.356	0.294	0.294	0.000	0.000	0.000	0.000
76	A	82	SER	0	-0.047	-0.027	25.537	0.303	0.303	0.000	0.000	0.000	0.000
77	A	83	ILE	0	0.025	0.001	29.301	-0.221	-0.221	0.000	0.000	0.000	0.000
78	A	84	GLY	0	-0.068	-0.032	31.850	0.264	0.264	0.000	0.000	0.000	0.000
79	A	85	ASP	-1	-0.832	-0.923	34.679	-7.780	-7.780	0.000	0.000	0.000	0.000
80	A	86	PRO	0	-0.005	-0.003	34.853	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.013	0.014	36.802	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	88	GLU	-1	-1.006	-0.986	38.785	-7.967	-7.967	0.000	0.000	0.000	0.000
83	A	89	SER	0	0.025	-0.018	34.951	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	90	LEU	0	-0.018	-0.010	33.114	-0.229	-0.229	0.000	0.000	0.000	0.000
85	A	91	ASP	-1	-0.902	-0.957	35.105	-8.241	-8.241	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.841	0.923	36.705	8.265	8.265	0.000	0.000	0.000	0.000
87	A	93	ILE	0	-0.081	-0.023	30.422	-0.207	-0.207	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.883	-0.949	29.896	-10.290	-10.290	0.000	0.000	0.000	0.000
89	A	95	PRO	0	0.050	0.011	30.610	-0.284	-0.284	0.000	0.000	0.000	0.000
90	A	96	ALA	0	0.057	0.037	27.971	-0.210	-0.210	0.000	0.000	0.000	0.000
91	A	97	LEU	0	-0.037	-0.007	24.657	-0.506	-0.506	0.000	0.000	0.000	0.000
92	A	98	PHE	0	0.001	-0.018	26.173	-0.358	-0.358	0.000	0.000	0.000	0.000
93	A	99	ASP	-1	-0.924	-0.950	27.064	-10.712	-10.712	0.000	0.000	0.000	0.000
94	A	100	TRP	0	0.002	-0.006	18.698	-0.193	-0.193	0.000	0.000	0.000	0.000
95	A	101	ILE	0	-0.021	-0.017	22.157	-0.579	-0.579	0.000	0.000	0.000	0.000
96	A	102	ARG	1	0.983	0.998	22.769	10.249	10.249	0.000	0.000	0.000	0.000
97	A	103	GLU	-1	-0.961	-0.987	21.899	-13.196	-13.196	0.000	0.000	0.000	0.000
98	A	104	LEU	0	-0.014	-0.014	16.639	-0.529	-0.529	0.000	0.000	0.000	0.000
99	A	105	HIS	0	0.019	0.008	18.580	-0.868	-0.868	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.061	-0.026	20.338	0.008	0.008	0.000	0.000	0.000	0.000
101	A	107	LYS	1	0.840	0.920	16.745	16.212	16.212	0.000	0.000	0.000	0.000
102	A	108	GLY	0	-0.020	-0.001	16.334	-0.770	-0.770	0.000	0.000	0.000	0.000
103	A	109	SER	0	-0.077	-0.032	14.530	-0.508	-0.508	0.000	0.000	0.000	0.000
104	A	110	LYS	1	0.835	0.927	12.274	17.548	17.548	0.000	0.000	0.000	0.000
105	A	111	ILE	0	0.005	0.004	16.042	-0.442	-0.442	0.000	0.000	0.000	0.000
106	A	112	VAL	0	0.016	0.007	17.279	0.531	0.531	0.000	0.000	0.000	0.000
107	A	113	ALA	0	-0.011	0.009	20.256	-0.115	-0.115	0.000	0.000	0.000	0.000
108	A	114	ILE	0	-0.003	-0.012	22.770	0.253	0.253	0.000	0.000	0.000	0.000
109	A	115	ASP	-1	-0.814	-0.912	25.659	-9.421	-9.421	0.000	0.000	0.000	0.000
110	A	116	THR	0	0.008	-0.008	29.399	-0.186	-0.186	0.000	0.000	0.000	0.000
111	A	117	GLY	0	0.042	0.045	27.046	0.101	0.101	0.000	0.000	0.000	0.000
112	A	118	ILE	0	-0.055	-0.047	27.469	-0.150	-0.150	0.000	0.000	0.000	0.000
113	A	119	PHE	0	0.031	0.010	28.833	0.053	0.053	0.000	0.000	0.000	0.000
114	A	120	VAL	0	-0.005	0.009	27.486	0.126	0.126	0.000	0.000	0.000	0.000
115	A	121	VAL	0	-0.005	-0.011	24.508	-0.037	-0.037	0.000	0.000	0.000	0.000
116	A	122	ALA	0	-0.026	0.001	27.610	0.052	0.052	0.000	0.000	0.000	0.000
117	A	123	LYS	1	0.964	0.988	31.094	8.937	8.937	0.000	0.000	0.000	0.000
118	A	124	ALA	0	-0.070	-0.039	27.913	0.104	0.104	0.000	0.000	0.000	0.000
119	A	125	GLY	0	0.005	0.011	29.359	-0.104	-0.104	0.000	0.000	0.000	0.000
120	A	126	LEU	0	-0.075	-0.044	23.404	-0.122	-0.122	0.000	0.000	0.000	0.000
121	A	127	LEU	0	-0.040	-0.010	25.878	-0.257	-0.257	0.000	0.000	0.000	0.000
122	A	128	GLN	0	0.024	0.018	26.750	0.456	0.456	0.000	0.000	0.000	0.000
123	A	129	GLN	0	-0.048	-0.032	28.506	0.514	0.514	0.000	0.000	0.000	0.000
124	A	130	ASN	0	-0.011	0.008	30.921	0.012	0.012	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.943	0.971	31.035	8.580	8.580	0.000	0.000	0.000	0.000
126	A	132	ALA	0	0.034	0.009	30.170	-0.352	-0.352	0.000	0.000	0.000	0.000
127	A	133	VAL	0	-0.043	-0.011	28.804	0.208	0.208	0.000	0.000	0.000	0.000
128	A	134	MET	0	0.027	0.026	31.533	-0.174	-0.174	0.000	0.000	0.000	0.000
129	A	135	HIS	0	-0.033	-0.021	32.313	0.405	0.405	0.000	0.000	0.000	0.000
130	A	136	SER	0	0.034	-0.025	35.059	0.052	0.052	0.000	0.000	0.000	0.000
131	A	137	TYR	0	-0.076	-0.008	37.789	0.199	0.199	0.000	0.000	0.000	0.000
132	A	138	PHE	0	0.060	0.006	35.794	0.067	0.067	0.000	0.000	0.000	0.000
133	A	139	ALA	0	0.007	0.012	37.631	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	140	HIS	0	0.028	0.012	38.561	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	141	LEU	0	0.030	0.023	38.702	0.026	0.026	0.000	0.000	0.000	0.000
136	A	142	PHE	0	0.019	-0.011	32.640	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	143	GLY	0	-0.017	-0.004	37.807	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.929	-0.971	40.522	-6.650	-6.650	0.000	0.000	0.000	0.000
139	A	145	LEU	0	-0.086	-0.051	37.999	0.024	0.024	0.000	0.000	0.000	0.000
140	A	146	PHE	0	0.003	0.000	34.804	-0.150	-0.150	0.000	0.000	0.000	0.000
141	A	147	PRO	0	-0.006	0.026	38.186	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	148	GLU	-1	-0.940	-0.982	36.860	-7.860	-7.860	0.000	0.000	0.000	0.000
143	A	149	ILE	0	-0.065	-0.025	32.716	-0.186	-0.186	0.000	0.000	0.000	0.000
144	A	150	MET	0	-0.025	-0.006	35.841	0.132	0.132	0.000	0.000	0.000	0.000
145	A	151	LEU	0	0.017	0.003	34.462	-0.260	-0.260	0.000	0.000	0.000	0.000
146	A	152	MET	0	-0.040	-0.016	32.306	0.288	0.288	0.000	0.000	0.000	0.000
147	A	153	THR	0	0.005	-0.015	34.334	-0.118	-0.118	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.961	-0.968	35.977	-7.389	-7.389	0.000	0.000	0.000	0.000
149	A	155	GLN	0	-0.051	-0.021	29.317	0.064	0.064	0.000	0.000	0.000	0.000
150	A	156	LYS	1	0.948	0.966	29.641	8.739	8.739	0.000	0.000	0.000	0.000
151	A	157	ALA	0	-0.008	-0.016	25.096	-0.242	-0.242	0.000	0.000	0.000	0.000
152	A	158	LEU	0	0.014	0.020	25.806	0.331	0.331	0.000	0.000	0.000	0.000
153	A	159	ILE	0	0.008	0.001	20.294	-0.285	-0.285	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.826	-0.904	23.368	-10.017	-10.017	0.000	0.000	0.000	0.000
155	A	161	GLY	0	0.021	0.009	21.857	-0.212	-0.212	0.000	0.000	0.000	0.000
156	A	162	ASN	0	0.010	-0.009	16.504	-0.591	-0.591	0.000	0.000	0.000	0.000
157	A	163	VAL	0	0.019	0.023	18.959	-0.595	-0.595	0.000	0.000	0.000	0.000
158	A	164	TYR	0	-0.052	-0.064	16.443	0.279	0.279	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.017	0.018	21.706	-0.091	-0.091	0.000	0.000	0.000	0.000
160	A	166	SER	0	0.012	-0.052	24.091	0.230	0.230	0.000	0.000	0.000	0.000
161	A	167	SER	0	0.037	0.007	25.934	0.057	0.057	0.000	0.000	0.000	0.000
162	A	168	GLY	0	-0.017	0.024	28.923	0.000	0.000	0.000	0.000	0.000	0.000
163	A	169	PRO	0	0.023	-0.008	29.540	0.292	0.292	0.000	0.000	0.000	0.000
164	A	170	TYR	0	-0.001	-0.016	28.485	-0.365	-0.365	0.000	0.000	0.000	0.000
165	A	171	SER	0	-0.018	0.000	27.184	-0.222	-0.222	0.000	0.000	0.000	0.000
166	A	172	HIS	0	0.043	0.046	23.079	0.111	0.111	0.000	0.000	0.000	0.000
167	A	173	SER	0	0.057	0.032	22.229	-0.503	-0.503	0.000	0.000	0.000	0.000
168	A	174	SER	0	-0.029	-0.012	21.494	-0.427	-0.427	0.000	0.000	0.000	0.000
169	A	175	VAL	0	0.079	0.038	19.684	-0.263	-0.263	0.000	0.000	0.000	0.000
170	A	176	MET	0	-0.008	0.005	17.782	-0.837	-0.837	0.000	0.000	0.000	0.000
171	A	177	LEU	0	-0.022	-0.014	16.522	-0.760	-0.760	0.000	0.000	0.000	0.000
172	A	178	GLU	-1	-0.901	-0.937	16.788	-13.297	-13.297	0.000	0.000	0.000	0.000
173	A	179	ILE	0	0.015	0.011	12.827	-0.645	-0.645	0.000	0.000	0.000	0.000
174	A	180	VAL	0	-0.018	-0.020	12.528	-1.088	-1.088	0.000	0.000	0.000	0.000
175	A	181	GLU	-1	-0.899	-0.954	12.287	-14.189	-14.189	0.000	0.000	0.000	0.000
176	A	182	GLU	-1	-0.860	-0.904	12.264	-16.177	-16.177	0.000	0.000	0.000	0.000
177	A	183	TYR	0	-0.048	-0.027	6.994	-0.907	-0.907	0.000	0.000	0.000	0.000
178	A	184	PHE	0	-0.018	-0.004	6.689	-1.390	-1.390	0.000	0.000	0.000	0.000
179	A	185	GLY	0	0.021	0.027	9.864	0.386	0.386	0.000	0.000	0.000	0.000
180	A	186	LYS	1	0.981	0.959	12.963	13.301	13.301	0.000	0.000	0.000	0.000
181	A	187	HIS	0	0.022	0.020	16.050	0.411	0.411	0.000	0.000	0.000	0.000
182	A	188	THR	0	0.074	0.041	12.074	0.729	0.729	0.000	0.000	0.000	0.000
183	A	189	ARG	1	0.889	0.968	15.098	13.053	13.053	0.000	0.000	0.000	0.000
184	A	190	ASN	0	-0.049	-0.037	16.969	0.559	0.559	0.000	0.000	0.000	0.000
185	A	191	LEU	0	0.019	0.009	17.055	0.586	0.586	0.000	0.000	0.000	0.000
186	A	192	GLY	0	0.053	0.025	18.149	0.298	0.298	0.000	0.000	0.000	0.000
187	A	193	ASN	0	-0.018	-0.016	19.161	0.521	0.521	0.000	0.000	0.000	0.000
188	A	194	GLN	0	-0.018	-0.005	22.278	0.401	0.401	0.000	0.000	0.000	0.000
189	A	195	PHE	0	-0.020	-0.011	21.080	0.373	0.373	0.000	0.000	0.000	0.000
190	A	196	LEU	0	-0.043	-0.026	21.404	0.285	0.285	0.000	0.000	0.000	0.000
191	A	197	SER	0	-0.065	-0.019	24.715	0.488	0.488	0.000	0.000	0.000	0.000
192	A	198	THR	0	-0.090	-0.047	24.971	0.537	0.537	0.000	0.000	0.000	0.000

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