FMO DATABASE

FMODB ID: QV8MY

Calculation Name: 3LJC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LJC

Chain ID: A

ChEMBL ID:

UniProt ID: P0A9M0

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	OptAll
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	239
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2728657.453219
FMO2-HF: Nuclear repulsion	2631808.676713
FMO2-HF: Total energy	-96848.776505
FMO2-MP2: Total energy	-97125.6062

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:GLU)

Summations of interaction energy for fragment #1(A:7:GLU)

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.
115.462	123.4	5.46	-4.822	-8.577	0.031

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.912 / q_NPA : -0.964

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	ILE	0	0.065	0.033	2.532	-0.304	2.052	0.549	-1.155	-1.750	0.002
4	A	10	GLU	-1	-0.837	-0.906	5.753	26.032	26.032	0.000	0.000	0.000	0.000
5	A	11	ILE	0	-0.001	0.001	9.540	-0.487	-0.487	0.000	0.000	0.000	0.000
6	A	12	PRO	0	0.008	0.003	11.870	-0.526	-0.526	0.000	0.000	0.000	0.000
7	A	13	VAL	0	-0.017	-0.014	14.591	0.662	0.662	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.019	-0.006	16.446	-1.106	-1.106	0.000	0.000	0.000	0.000
9	A	15	PRO	0	0.022	0.020	19.220	0.184	0.184	0.000	0.000	0.000	0.000
10	A	16	LEU	0	-0.008	-0.008	19.689	-0.699	-0.699	0.000	0.000	0.000	0.000
11	A	17	ARG	1	0.845	0.905	22.839	-11.927	-11.927	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.761	-0.875	26.150	10.463	10.463	0.000	0.000	0.000	0.000
13	A	19	VAL	0	-0.033	-0.008	23.157	-0.181	-0.181	0.000	0.000	0.000	0.000
14	A	20	VAL	0	0.044	0.019	18.339	0.297	0.297	0.000	0.000	0.000	0.000
15	A	21	VAL	0	-0.018	-0.006	17.782	-0.473	-0.473	0.000	0.000	0.000	0.000
16	A	22	TYR	0	0.031	0.007	16.445	0.817	0.817	0.000	0.000	0.000	0.000
17	A	23	PRO	0	-0.006	-0.015	12.748	-0.179	-0.179	0.000	0.000	0.000	0.000
18	A	24	HIS	0	0.005	0.007	13.244	-2.250	-2.250	0.000	0.000	0.000	0.000
19	A	25	MET	0	-0.038	0.017	17.453	-1.030	-1.030	0.000	0.000	0.000	0.000
20	A	26	VAL	0	0.002	-0.005	19.863	0.320	0.320	0.000	0.000	0.000	0.000
21	A	27	ILE	0	-0.001	-0.006	21.407	-0.733	-0.733	0.000	0.000	0.000	0.000
22	A	28	PRO	0	-0.060	-0.024	23.618	0.298	0.298	0.000	0.000	0.000	0.000
23	A	29	LEU	0	0.030	0.024	20.996	-0.379	-0.379	0.000	0.000	0.000	0.000
24	A	30	PHE	0	0.001	-0.016	25.556	-0.238	-0.238	0.000	0.000	0.000	0.000
25	A	31	VAL	0	-0.027	-0.011	24.720	0.026	0.026	0.000	0.000	0.000	0.000
26	A	32	GLY	0	0.091	0.039	28.217	-0.115	-0.115	0.000	0.000	0.000	0.000
27	A	33	ARG	1	0.840	0.913	25.550	-11.457	-11.457	0.000	0.000	0.000	0.000
28	A	34	GLU	-1	-0.806	-0.893	28.687	9.804	9.804	0.000	0.000	0.000	0.000
29	A	35	LYS	1	0.855	0.909	26.410	-10.395	-10.395	0.000	0.000	0.000	0.000
30	A	36	SER	0	-0.004	0.004	24.204	0.290	0.290	0.000	0.000	0.000	0.000
31	A	37	ILE	0	-0.011	-0.001	23.967	0.530	0.530	0.000	0.000	0.000	0.000
32	A	38	ARG	1	0.798	0.870	25.121	-10.102	-10.102	0.000	0.000	0.000	0.000
33	A	39	CYS	0	-0.021	0.003	19.881	0.534	0.534	0.000	0.000	0.000	0.000
34	A	40	LEU	0	0.033	0.000	20.445	0.613	0.613	0.000	0.000	0.000	0.000
35	A	41	GLU	-1	-0.846	-0.911	21.192	11.766	11.766	0.000	0.000	0.000	0.000
36	A	42	ALA	0	-0.009	0.000	21.004	0.265	0.265	0.000	0.000	0.000	0.000
37	A	43	ALA	0	0.013	-0.005	16.831	0.584	0.584	0.000	0.000	0.000	0.000
38	A	44	MET	0	-0.031	0.009	17.118	0.924	0.924	0.000	0.000	0.000	0.000
39	A	45	ASP	-1	-0.850	-0.919	18.523	14.864	14.864	0.000	0.000	0.000	0.000
40	A	46	HIS	0	-0.071	-0.011	12.454	-0.074	-0.074	0.000	0.000	0.000	0.000
41	A	47	ASP	-1	-0.886	-0.939	10.903	27.986	27.986	0.000	0.000	0.000	0.000
42	A	48	LYS	1	0.832	0.889	13.372	-15.060	-15.060	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.855	0.923	8.302	-31.692	-31.692	0.000	0.000	0.000	0.000
44	A	50	ILE	0	-0.003	-0.006	13.774	-0.820	-0.820	0.000	0.000	0.000	0.000
45	A	51	MET	0	0.001	0.026	10.694	1.603	1.603	0.000	0.000	0.000	0.000
46	A	52	LEU	0	-0.017	-0.015	13.553	-1.716	-1.716	0.000	0.000	0.000	0.000
47	A	53	VAL	0	0.036	0.017	14.757	0.570	0.570	0.000	0.000	0.000	0.000
48	A	54	ALA	0	0.023	0.029	17.320	-0.709	-0.709	0.000	0.000	0.000	0.000
49	A	55	GLN	0	-0.021	-0.026	20.683	0.125	0.125	0.000	0.000	0.000	0.000
50	A	56	LYS	1	0.869	0.924	23.327	-11.442	-11.442	0.000	0.000	0.000	0.000
51	A	57	GLU	-1	-0.888	-0.938	25.725	10.567	10.567	0.000	0.000	0.000	0.000
52	A	58	ALA	0	-0.041	-0.027	29.369	0.013	0.013	0.000	0.000	0.000	0.000
53	A	59	SER	0	0.019	0.013	28.846	-0.054	-0.054	0.000	0.000	0.000	0.000
54	A	60	THR	0	0.001	0.018	28.592	-0.220	-0.220	0.000	0.000	0.000	0.000
55	A	61	ASP	-1	-0.904	-0.950	28.981	9.674	9.674	0.000	0.000	0.000	0.000
56	A	62	GLU	-1	-0.824	-0.886	29.035	10.688	10.688	0.000	0.000	0.000	0.000
57	A	63	PRO	0	-0.043	-0.018	24.823	-0.112	-0.112	0.000	0.000	0.000	0.000
58	A	64	GLY	0	0.007	0.008	26.037	0.033	0.033	0.000	0.000	0.000	0.000
59	A	65	VAL	0	-0.017	-0.028	21.557	0.391	0.391	0.000	0.000	0.000	0.000
60	A	66	ASN	0	-0.044	-0.016	21.418	0.710	0.710	0.000	0.000	0.000	0.000
61	A	67	ASP	-1	-0.842	-0.928	23.212	11.085	11.085	0.000	0.000	0.000	0.000
62	A	68	LEU	0	-0.023	-0.019	19.074	-0.125	-0.125	0.000	0.000	0.000	0.000
63	A	69	PHE	0	0.001	-0.002	17.903	-0.298	-0.298	0.000	0.000	0.000	0.000
64	A	70	THR	0	-0.033	-0.035	14.607	0.256	0.256	0.000	0.000	0.000	0.000
65	A	71	VAL	0	-0.032	-0.005	11.228	1.356	1.356	0.000	0.000	0.000	0.000
66	A	72	GLY	0	0.031	0.017	12.523	-1.546	-1.546	0.000	0.000	0.000	0.000
67	A	73	THR	0	-0.032	-0.035	11.752	1.978	1.978	0.000	0.000	0.000	0.000
68	A	74	VAL	0	0.044	0.030	7.575	-1.491	-1.491	0.000	0.000	0.000	0.000
69	A	75	ALA	0	0.001	-0.005	10.900	0.125	0.125	0.000	0.000	0.000	0.000
70	A	76	SER	0	-0.002	0.006	13.787	0.311	0.311	0.000	0.000	0.000	0.000
71	A	77	ILE	0	0.000	-0.011	15.422	-1.135	-1.135	0.000	0.000	0.000	0.000
72	A	78	LEU	0	0.019	0.010	18.689	-0.211	-0.211	0.000	0.000	0.000	0.000
73	A	79	GLN	0	-0.028	-0.017	21.253	-0.941	-0.941	0.000	0.000	0.000	0.000
74	A	80	MET	0	0.009	0.004	23.565	0.354	0.354	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.025	-0.008	26.145	-0.251	-0.251	0.000	0.000	0.000	0.000
76	A	82	LYS	1	0.866	0.916	29.686	-10.547	-10.547	0.000	0.000	0.000	0.000
77	A	83	LEU	0	-0.005	0.007	32.393	-0.163	-0.163	0.000	0.000	0.000	0.000
78	A	84	PRO	0	-0.016	-0.018	35.356	-0.057	-0.057	0.000	0.000	0.000	0.000
79	A	85	ASP	-1	-0.879	-0.939	36.123	8.700	8.700	0.000	0.000	0.000	0.000
80	A	86	GLY	0	-0.003	0.000	36.052	-0.082	-0.082	0.000	0.000	0.000	0.000
81	A	87	THR	0	-0.063	-0.020	31.910	0.430	0.430	0.000	0.000	0.000	0.000
82	A	88	VAL	0	-0.004	-0.022	27.370	-0.092	-0.092	0.000	0.000	0.000	0.000
83	A	89	LYS	1	0.913	0.968	28.162	-10.714	-10.714	0.000	0.000	0.000	0.000
84	A	90	VAL	0	-0.008	-0.020	22.318	0.021	0.021	0.000	0.000	0.000	0.000
85	A	91	LEU	0	-0.059	-0.015	23.409	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	92	VAL	0	0.013	-0.002	18.675	0.375	0.375	0.000	0.000	0.000	0.000
87	A	93	GLU	-1	-0.861	-0.931	17.048	17.353	17.353	0.000	0.000	0.000	0.000
88	A	94	GLY	0	0.016	0.012	14.886	1.073	1.073	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.043	-0.016	10.724	-0.448	-0.448	0.000	0.000	0.000	0.000
90	A	96	GLN	0	0.037	0.006	5.496	0.701	0.701	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.713	0.843	9.796	-20.691	-20.691	0.000	0.000	0.000	0.000
92	A	98	ALA	0	0.016	-0.002	6.881	2.978	2.978	0.000	0.000	0.000	0.000
93	A	99	ARG	1	0.882	0.921	8.161	-24.384	-24.384	0.000	0.000	0.000	0.000
94	A	100	ILE	0	-0.013	-0.008	9.316	1.413	1.413	0.000	0.000	0.000	0.000
95	A	101	SER	0	-0.057	-0.036	9.076	-0.404	-0.404	0.000	0.000	0.000	0.000
96	A	102	ALA	0	-0.021	-0.017	11.594	-1.335	-1.335	0.000	0.000	0.000	0.000
97	A	103	LEU	0	-0.011	0.001	13.932	1.105	1.105	0.000	0.000	0.000	0.000
98	A	104	SER	0	-0.054	-0.025	16.607	-0.795	-0.795	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.841	-0.922	19.481	12.343	12.343	0.000	0.000	0.000	0.000
100	A	106	ASN	0	-0.095	-0.047	19.379	0.478	0.478	0.000	0.000	0.000	0.000
101	A	107	GLY	0	0.004	0.013	22.622	-0.040	-0.040	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.870	-0.933	24.817	10.670	10.670	0.000	0.000	0.000	0.000
103	A	109	HIS	0	0.022	0.013	20.410	0.263	0.263	0.000	0.000	0.000	0.000
104	A	110	PHE	0	0.036	0.012	18.653	-0.097	-0.097	0.000	0.000	0.000	0.000
105	A	111	SER	0	0.010	0.011	15.657	1.105	1.105	0.000	0.000	0.000	0.000
106	A	112	ALA	0	-0.015	-0.008	13.038	-0.796	-0.796	0.000	0.000	0.000	0.000
107	A	113	LYS	1	0.861	0.907	9.569	-21.473	-21.473	0.000	0.000	0.000	0.000
108	A	114	ALA	0	0.063	0.023	6.340	-1.610	-1.610	0.000	0.000	0.000	0.000
109	A	115	GLU	-1	-0.937	-0.931	4.017	26.187	26.420	-0.001	-0.047	-0.186	0.000
110	A	116	TYR	0	0.014	-0.007	2.578	-16.071	-10.818	4.913	-3.610	-6.556	0.029
111	A	117	LEU	0	-0.039	0.006	4.492	-1.657	-1.561	-0.001	-0.010	-0.085	0.000
112	A	118	GLU	-1	-0.870	-0.954	6.736	33.182	33.182	0.000	0.000	0.000	0.000
113	A	119	SER	0	-0.056	-0.039	8.233	-0.562	-0.562	0.000	0.000	0.000	0.000
114	A	120	PRO	0	0.015	0.031	11.157	-1.497	-1.497	0.000	0.000	0.000	0.000
115	A	121	THR	0	0.004	-0.009	14.613	-0.172	-0.172	0.000	0.000	0.000	0.000
116	A	122	ILE	0	-0.064	-0.046	17.960	0.173	0.173	0.000	0.000	0.000	0.000
117	A	123	ASP	-1	-0.857	-0.931	20.778	11.367	11.367	0.000	0.000	0.000	0.000
118	A	124	GLU	-1	-0.875	-0.939	19.953	15.128	15.128	0.000	0.000	0.000	0.000
119	A	125	ARG	1	0.895	0.958	23.378	-10.654	-10.654	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.896	-0.953	25.542	11.369	11.369	0.000	0.000	0.000	0.000
121	A	127	GLN	0	0.002	-0.007	19.416	0.145	0.145	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.833	-0.906	24.564	11.005	11.005	0.000	0.000	0.000	0.000
123	A	129	VAL	0	-0.046	-0.022	26.640	-0.300	-0.300	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.019	0.041	24.211	-0.306	-0.306	0.000	0.000	0.000	0.000
125	A	131	VAL	0	0.047	0.019	23.261	-0.180	-0.180	0.000	0.000	0.000	0.000
126	A	132	ARG	1	0.789	0.864	26.355	-11.151	-11.151	0.000	0.000	0.000	0.000
127	A	133	THR	0	-0.035	-0.022	29.829	-0.472	-0.472	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.027	0.017	27.002	-0.268	-0.268	0.000	0.000	0.000	0.000
129	A	135	ILE	0	-0.008	-0.007	27.069	-0.187	-0.187	0.000	0.000	0.000	0.000
130	A	136	SER	0	-0.014	0.010	29.654	-0.356	-0.356	0.000	0.000	0.000	0.000
131	A	137	GLN	0	0.010	-0.026	31.640	0.012	0.012	0.000	0.000	0.000	0.000
132	A	138	PHE	0	0.030	0.005	29.159	-0.218	-0.218	0.000	0.000	0.000	0.000
133	A	139	GLU	-1	-0.837	-0.908	31.812	8.520	8.520	0.000	0.000	0.000	0.000
134	A	140	GLY	0	-0.004	-0.012	34.468	-0.308	-0.308	0.000	0.000	0.000	0.000
135	A	141	TYR	0	-0.047	-0.046	31.954	-0.218	-0.218	0.000	0.000	0.000	0.000
136	A	142	ILE	0	-0.002	0.007	32.474	-0.270	-0.270	0.000	0.000	0.000	0.000
137	A	143	LYS	1	0.798	0.892	35.443	-8.687	-8.687	0.000	0.000	0.000	0.000
138	A	144	LEU	0	-0.056	-0.014	38.380	-0.366	-0.366	0.000	0.000	0.000	0.000
139	A	145	ASN	0	0.041	0.017	33.809	-0.247	-0.247	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.774	0.862	37.406	-7.965	-7.965	0.000	0.000	0.000	0.000
141	A	147	LYS	1	0.904	0.963	34.920	-8.310	-8.310	0.000	0.000	0.000	0.000
142	A	148	ILE	0	0.019	0.026	31.072	0.072	0.072	0.000	0.000	0.000	0.000
143	A	149	PRO	0	0.008	0.003	31.956	-0.264	-0.264	0.000	0.000	0.000	0.000
144	A	150	PRO	0	-0.001	-0.016	33.248	0.213	0.213	0.000	0.000	0.000	0.000
145	A	151	GLU	-1	-0.904	-0.947	33.695	8.998	8.998	0.000	0.000	0.000	0.000
146	A	152	VAL	0	0.010	0.003	28.437	0.196	0.196	0.000	0.000	0.000	0.000
147	A	153	LEU	0	0.022	0.030	28.506	0.386	0.386	0.000	0.000	0.000	0.000
148	A	154	THR	0	0.003	-0.014	29.276	0.159	0.159	0.000	0.000	0.000	0.000
149	A	155	SER	0	-0.101	-0.055	28.237	0.190	0.190	0.000	0.000	0.000	0.000
150	A	156	LEU	0	0.019	0.000	23.102	0.451	0.451	0.000	0.000	0.000	0.000
151	A	157	ASN	0	-0.054	-0.022	25.302	0.104	0.104	0.000	0.000	0.000	0.000
152	A	158	SER	0	-0.020	-0.003	26.579	-0.035	-0.035	0.000	0.000	0.000	0.000
153	A	159	ILE	0	-0.072	-0.031	20.076	0.263	0.263	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.924	-0.960	19.522	15.214	15.214	0.000	0.000	0.000	0.000
155	A	161	ASP	-1	-0.819	-0.905	15.193	19.886	19.886	0.000	0.000	0.000	0.000
156	A	162	PRO	0	0.069	0.031	17.555	-0.438	-0.438	0.000	0.000	0.000	0.000
157	A	163	ALA	0	0.010	0.005	15.245	-0.485	-0.485	0.000	0.000	0.000	0.000
158	A	164	ARG	1	0.926	0.964	16.353	-17.133	-17.133	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.009	0.019	17.838	-0.771	-0.771	0.000	0.000	0.000	0.000
160	A	166	ALA	0	0.033	0.003	19.874	-0.651	-0.651	0.000	0.000	0.000	0.000
161	A	167	ASP	-1	-0.748	-0.858	16.187	18.185	18.185	0.000	0.000	0.000	0.000
162	A	168	THR	0	-0.058	-0.040	19.860	-0.503	-0.503	0.000	0.000	0.000	0.000
163	A	169	ILE	0	-0.001	0.003	22.600	-0.633	-0.633	0.000	0.000	0.000	0.000
164	A	170	ALA	0	0.029	0.012	21.457	-0.501	-0.501	0.000	0.000	0.000	0.000
165	A	171	ALA	0	-0.030	-0.011	22.080	-0.365	-0.365	0.000	0.000	0.000	0.000
166	A	172	HIS	0	-0.083	-0.055	23.794	-0.752	-0.752	0.000	0.000	0.000	0.000
167	A	173	MET	0	-0.005	0.024	27.264	-0.423	-0.423	0.000	0.000	0.000	0.000
168	A	174	PRO	0	-0.058	-0.026	27.979	0.377	0.377	0.000	0.000	0.000	0.000
169	A	175	LEU	0	-0.004	0.003	24.569	-0.242	-0.242	0.000	0.000	0.000	0.000
170	A	176	LYS	1	0.856	0.907	27.741	-10.219	-10.219	0.000	0.000	0.000	0.000
171	A	177	LEU	0	0.011	0.003	23.280	0.286	0.286	0.000	0.000	0.000	0.000
172	A	178	ALA	0	0.021	0.009	23.853	0.473	0.473	0.000	0.000	0.000	0.000
173	A	179	ASP	-1	-0.821	-0.888	23.517	11.306	11.306	0.000	0.000	0.000	0.000
174	A	180	LYS	1	0.775	0.893	22.332	-11.726	-11.726	0.000	0.000	0.000	0.000
175	A	181	GLN	0	0.033	0.000	17.187	0.925	0.925	0.000	0.000	0.000	0.000
176	A	182	SER	0	0.004	0.014	18.723	0.802	0.802	0.000	0.000	0.000	0.000
177	A	183	VAL	0	0.061	0.021	19.078	0.563	0.563	0.000	0.000	0.000	0.000
178	A	184	LEU	0	-0.069	-0.018	14.254	0.896	0.896	0.000	0.000	0.000	0.000
179	A	185	GLU	-1	-0.827	-0.916	14.584	17.445	17.445	0.000	0.000	0.000	0.000
180	A	186	MET	0	-0.064	-0.011	14.785	0.426	0.426	0.000	0.000	0.000	0.000
181	A	187	SER	0	-0.020	-0.006	11.566	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	188	ASP	-1	-0.736	-0.845	13.562	16.462	16.462	0.000	0.000	0.000	0.000
183	A	189	VAL	0	-0.024	-0.020	16.032	-0.064	-0.064	0.000	0.000	0.000	0.000
184	A	190	ASN	0	0.019	0.011	18.418	-0.147	-0.147	0.000	0.000	0.000	0.000
185	A	191	GLU	-1	-0.860	-0.938	19.403	13.588	13.588	0.000	0.000	0.000	0.000
186	A	192	ARG	1	0.856	0.916	14.591	-19.081	-19.081	0.000	0.000	0.000	0.000
187	A	193	LEU	0	-0.029	-0.010	21.178	-0.482	-0.482	0.000	0.000	0.000	0.000
188	A	194	GLU	-1	-0.900	-0.959	23.789	10.831	10.831	0.000	0.000	0.000	0.000
189	A	195	TYR	0	-0.056	-0.046	23.846	-0.445	-0.445	0.000	0.000	0.000	0.000
190	A	196	LEU	0	-0.007	-0.004	22.465	-0.481	-0.481	0.000	0.000	0.000	0.000
191	A	197	MET	0	-0.014	0.001	26.488	-0.318	-0.318	0.000	0.000	0.000	0.000
192	A	198	ALA	0	0.005	0.015	29.041	-0.482	-0.482	0.000	0.000	0.000	0.000
193	A	199	MET	0	-0.029	-0.013	27.775	-0.465	-0.465	0.000	0.000	0.000	0.000
194	A	200	MET	0	-0.039	-0.017	28.612	-0.368	-0.368	0.000	0.000	0.000	0.000
195	A	201	GLU	-1	-0.853	-0.921	32.237	8.322	8.322	0.000	0.000	0.000	0.000
196	A	202	SER	0	-0.025	-0.010	33.936	-0.346	-0.346	0.000	0.000	0.000	0.000
197	A	203	GLU	-1	-0.840	-0.905	33.301	9.109	9.109	0.000	0.000	0.000	0.000
198	A	204	ILE	0	-0.023	-0.007	35.378	-0.311	-0.311	0.000	0.000	0.000	0.000
199	A	205	ASP	-1	-0.768	-0.878	38.114	7.086	7.086	0.000	0.000	0.000	0.000
200	A	206	LEU	0	0.051	0.036	38.189	-0.308	-0.308	0.000	0.000	0.000	0.000
201	A	207	LEU	0	0.026	0.005	37.257	-0.292	-0.292	0.000	0.000	0.000	0.000
202	A	208	GLN	0	-0.058	-0.028	41.423	-0.257	-0.257	0.000	0.000	0.000	0.000
203	A	209	VAL	0	-0.056	-0.015	43.912	-0.270	-0.270	0.000	0.000	0.000	0.000
204	A	210	GLU	-1	-0.775	-0.862	42.838	7.166	7.166	0.000	0.000	0.000	0.000
205	A	211	LYS	1	0.848	0.930	43.281	-7.501	-7.501	0.000	0.000	0.000	0.000
206	A	212	ARG	1	0.881	0.909	44.978	-7.079	-7.079	0.000	0.000	0.000	0.000
207	A	213	ILE	0	-0.019	0.010	47.944	-0.209	-0.209	0.000	0.000	0.000	0.000
208	A	214	ARG	1	0.843	0.888	44.307	-7.193	-7.193	0.000	0.000	0.000	0.000
209	A	215	ASN	0	0.028	0.002	50.780	-0.085	-0.085	0.000	0.000	0.000	0.000
210	A	216	ARG	1	0.942	0.962	51.823	-6.121	-6.121	0.000	0.000	0.000	0.000
211	A	217	VAL	0	0.009	0.011	53.128	-0.123	-0.123	0.000	0.000	0.000	0.000
212	A	218	LYS	1	0.936	0.975	50.665	-6.348	-6.348	0.000	0.000	0.000	0.000
213	A	219	LYS	1	0.815	0.890	56.469	-5.641	-5.641	0.000	0.000	0.000	0.000
214	A	220	GLN	0	0.061	0.031	58.926	-0.162	-0.162	0.000	0.000	0.000	0.000
215	A	221	MET	0	-0.007	0.012	56.705	-0.056	-0.056	0.000	0.000	0.000	0.000
216	A	222	GLU	-1	-0.794	-0.889	58.577	5.391	5.391	0.000	0.000	0.000	0.000
217	A	223	LYS	1	0.754	0.867	62.238	-4.903	-4.903	0.000	0.000	0.000	0.000
218	A	224	SER	0	0.046	0.011	63.565	-0.096	-0.096	0.000	0.000	0.000	0.000
219	A	225	GLN	0	-0.021	-0.015	61.344	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	226	ARG	1	0.941	0.980	63.735	-5.029	-5.029	0.000	0.000	0.000	0.000
221	A	227	GLU	-1	-0.778	-0.877	68.148	4.644	4.644	0.000	0.000	0.000	0.000
222	A	228	TYR	0	-0.063	-0.040	68.648	-0.049	-0.049	0.000	0.000	0.000	0.000
223	A	229	TYR	0	-0.005	-0.007	69.941	-0.048	-0.048	0.000	0.000	0.000	0.000
224	A	230	LEU	0	0.013	-0.003	71.627	-0.066	-0.066	0.000	0.000	0.000	0.000
225	A	231	ASN	0	-0.041	-0.034	73.446	-0.124	-0.124	0.000	0.000	0.000	0.000
226	A	232	GLU	-1	-0.816	-0.871	73.138	4.294	4.294	0.000	0.000	0.000	0.000
227	A	233	GLN	0	0.000	0.004	75.860	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	234	MET	0	-0.007	-0.002	77.706	-0.061	-0.061	0.000	0.000	0.000	0.000
229	A	235	LYS	1	0.877	0.934	75.602	-4.314	-4.314	0.000	0.000	0.000	0.000
230	A	236	ALA	0	-0.019	-0.004	79.876	-0.056	-0.056	0.000	0.000	0.000	0.000
231	A	237	ILE	0	0.050	0.026	81.095	-0.044	-0.044	0.000	0.000	0.000	0.000
232	A	238	GLN	0	-0.030	-0.029	82.716	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	239	LYS	1	0.792	0.875	84.390	-3.824	-3.824	0.000	0.000	0.000	0.000
234	A	240	GLU	-1	-0.943	-0.972	85.482	3.773	3.773	0.000	0.000	0.000	0.000
235	A	241	LEU	0	-0.015	-0.023	87.519	-0.041	-0.041	0.000	0.000	0.000	0.000
236	A	242	GLY	0	-0.014	0.004	89.524	-0.045	-0.045	0.000	0.000	0.000	0.000
237	A	243	GLU	-1	-0.924	-0.932	88.725	3.661	3.661	0.000	0.000	0.000	0.000
238	A	244	MET	0	-0.042	-0.010	90.229	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	245	ASP	-1	-1.001	-0.990	94.768	3.298	3.298	0.000	0.000	0.000	0.000

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