FMO DATABASE

FMODB ID: 6NG8Z

Calculation Name: 4E40-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E40

Chain ID: A

ChEMBL ID:

UniProt ID: G0UVW6

Base Structure: X-ray

Registration Date: 2023-06-22

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	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2376492.916907
FMO2-HF: Nuclear repulsion	2285721.620536
FMO2-HF: Total energy	-90771.296371
FMO2-MP2: Total energy	-91040.210358

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:3:GLY)

Summations of interaction energy for fragment #1(A:3:GLY)

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.
-3.606	-1.311	0.113	-1.063	-1.344	0.004

Interaction energy analysis for fragmet #1(A:3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.007

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	5	ILE	0	-0.009	0.010	3.833	0.408	1.438	-0.008	-0.494	-0.528	0.000
4	A	6	LYS	1	0.831	0.892	3.345	0.184	0.342	0.004	-0.042	-0.120	0.000
5	A	7	VAL	0	-0.010	0.010	8.388	0.049	0.049	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.934	-0.965	11.838	-0.364	-0.364	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.066	-0.028	14.214	0.035	0.035	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.939	-0.964	16.949	-0.081	-0.081	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.885	-0.955	20.021	-0.070	-0.070	0.000	0.000	0.000	0.000
10	A	12	SER	0	0.039	-0.002	22.008	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.881	-0.928	23.670	-0.058	-0.058	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.839	-0.934	18.478	-0.107	-0.107	0.000	0.000	0.000	0.000
13	A	15	VAL	0	-0.006	0.002	19.021	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.005	0.006	20.128	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.027	-0.016	20.583	0.006	0.006	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.021	0.003	15.945	0.009	0.009	0.000	0.000	0.000	0.000
17	A	19	CYS	0	-0.128	-0.038	17.503	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.804	-0.895	19.755	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.029	-0.020	15.003	0.014	0.014	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.870	0.913	15.100	0.261	0.261	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.025	0.020	16.710	0.009	0.009	0.000	0.000	0.000	0.000
22	A	24	GLN	0	-0.005	-0.016	19.463	0.029	0.029	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.041	-0.022	13.113	0.019	0.019	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.000	0.000	16.769	0.016	0.016	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.001	0.004	17.823	0.004	0.004	0.000	0.000	0.000	0.000
26	A	28	VAL	0	-0.006	0.001	17.648	0.012	0.012	0.000	0.000	0.000	0.000
27	A	29	SER	0	0.020	0.015	18.812	0.010	0.010	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.036	-0.010	20.446	0.006	0.006	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.043	0.036	23.121	0.004	0.004	0.000	0.000	0.000	0.000
30	A	32	SER	0	-0.038	-0.019	22.019	0.007	0.007	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.031	0.012	24.054	0.003	0.003	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.035	-0.034	26.235	0.000	0.000	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.009	-0.007	25.530	0.001	0.001	0.000	0.000	0.000	0.000
34	A	36	LEU	0	0.016	0.015	26.430	0.000	0.000	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.920	0.969	29.173	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	38	PRO	0	0.064	0.024	31.897	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.065	0.042	32.111	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.021	-0.008	30.574	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.040	-0.024	33.768	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.970	0.983	37.129	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	43	ASN	0	0.077	0.044	34.612	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.022	0.008	37.643	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	THR	0	-0.065	-0.041	39.215	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.017	-0.019	40.105	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.833	-0.896	42.674	0.020	0.020	0.000	0.000	0.000	0.000
46	A	48	PHE	0	-0.010	-0.011	44.352	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.015	0.012	45.582	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.929	0.968	43.436	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.883	0.940	47.135	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.855	0.945	50.214	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.028	-0.033	50.301	0.000	0.000	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.925	-0.978	49.360	0.023	0.023	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.863	-0.911	53.494	0.013	0.013	0.000	0.000	0.000	0.000
54	A	56	ILE	0	0.019	0.008	54.678	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.006	-0.002	55.291	0.000	0.000	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.017	-0.005	57.719	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.809	0.889	59.411	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.052	0.020	61.050	0.000	0.000	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.029	-0.014	61.760	0.000	0.000	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.005	-0.010	63.365	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.016	-0.009	65.607	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.012	0.000	65.995	0.000	0.000	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.850	-0.921	66.912	0.015	0.015	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.844	0.920	67.668	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.019	0.010	71.164	0.000	0.000	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.033	-0.026	70.546	0.000	0.000	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.002	0.004	73.448	0.000	0.000	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.005	0.012	75.552	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.010	-0.030	75.960	0.000	0.000	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.920	-0.947	77.588	0.011	0.011	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.913	0.962	79.333	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.008	0.006	81.191	0.000	0.000	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.052	-0.029	81.748	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	GLY	0	-0.011	0.001	83.507	0.000	0.000	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.029	-0.008	86.188	0.000	0.000	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.757	-0.847	86.862	0.009	0.009	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.915	0.937	83.439	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.068	-0.054	86.616	0.000	0.000	0.000	0.000	0.000	0.000
79	A	81	ASN	0	0.032	0.029	87.625	0.000	0.000	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.839	-0.920	86.550	0.009	0.009	0.000	0.000	0.000	0.000
81	A	83	THR	0	0.018	0.010	84.500	0.000	0.000	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.060	0.024	83.295	0.000	0.000	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.033	-0.015	81.945	0.001	0.001	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.877	0.945	80.469	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	87	VAL	0	0.013	0.019	78.433	0.000	0.000	0.000	0.000	0.000	0.000
86	A	88	ARG	1	0.771	0.861	77.233	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.924	0.961	76.256	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.031	0.029	74.527	0.001	0.001	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.058	0.015	72.772	0.000	0.000	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.029	0.001	71.455	0.001	0.001	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.022	-0.018	69.792	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.020	0.016	68.275	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	HIS	0	-0.013	-0.014	66.711	0.001	0.001	0.000	0.000	0.000	0.000
94	A	96	HIS	0	-0.053	-0.029	65.614	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.053	-0.025	64.347	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.050	0.027	60.944	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.936	-0.970	60.807	0.020	0.020	0.000	0.000	0.000	0.000
98	A	100	HIS	1	0.819	0.883	59.268	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.032	0.030	57.828	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.935	0.967	56.363	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.848	-0.893	54.747	0.024	0.024	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.805	-0.903	53.236	0.025	0.025	0.000	0.000	0.000	0.000
103	A	105	VAL	0	0.031	0.016	51.910	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.877	-0.937	50.343	0.033	0.033	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.033	-0.007	48.248	0.002	0.002	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.026	0.011	47.123	0.002	0.002	0.000	0.000	0.000	0.000
107	A	109	ALA	0	-0.011	0.002	46.035	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.816	0.898	44.336	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.829	0.908	42.566	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.003	-0.005	41.342	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.020	-0.011	40.117	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.771	-0.874	38.258	0.047	0.047	0.000	0.000	0.000	0.000
113	A	115	ILE	0	0.007	0.005	36.713	0.003	0.003	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.021	0.010	35.566	0.002	0.002	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.966	-0.978	33.647	0.071	0.071	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.007	-0.008	32.084	0.006	0.006	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.011	-0.025	31.062	0.003	0.003	0.000	0.000	0.000	0.000
118	A	120	ALA	0	-0.026	0.004	29.849	0.002	0.002	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.039	0.022	27.519	0.007	0.007	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.036	0.022	26.255	0.009	0.009	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.057	-0.063	25.759	0.000	0.000	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.834	-0.890	22.990	0.101	0.101	0.000	0.000	0.000	0.000
123	A	125	HIS	0	-0.014	-0.002	21.650	0.029	0.029	0.000	0.000	0.000	0.000
124	A	126	ALA	0	0.017	0.006	21.261	0.010	0.010	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.786	0.878	19.960	-0.087	-0.087	0.000	0.000	0.000	0.000
126	A	128	GLY	0	0.022	0.016	17.213	0.007	0.007	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.031	0.019	16.298	0.031	0.031	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.832	0.883	16.755	0.009	0.009	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.004	0.010	13.870	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	132	ASN	0	-0.016	-0.026	11.950	0.103	0.103	0.000	0.000	0.000	0.000
131	A	133	GLY	0	0.034	0.027	12.185	0.009	0.009	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.794	-0.882	13.555	-0.057	-0.057	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.043	-0.021	8.293	-0.079	-0.079	0.000	0.000	0.000	0.000
134	A	136	SER	0	-0.020	-0.041	8.600	-0.129	-0.129	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.041	0.022	10.027	-0.129	-0.129	0.000	0.000	0.000	0.000
136	A	138	VAL	0	0.013	0.033	8.020	-0.083	-0.083	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.839	0.906	3.219	-5.641	-4.673	0.117	-0.482	-0.603	0.004
138	A	140	VAL	0	0.009	0.009	8.115	-0.110	-0.110	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.002	-0.013	11.586	0.036	0.036	0.000	0.000	0.000	0.000
140	A	142	ASN	0	-0.072	-0.048	7.073	0.296	0.296	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.043	-0.009	10.342	0.021	0.021	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.006	-0.008	11.555	0.067	0.067	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.009	-0.003	13.288	0.045	0.045	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.830	0.887	7.616	1.248	1.248	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.007	0.024	13.993	0.047	0.047	0.000	0.000	0.000	0.000
146	A	148	LYS	1	0.894	0.929	16.893	0.274	0.274	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.956	-0.970	16.835	-0.248	-0.248	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.050	-0.017	18.777	0.021	0.021	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.895	-0.953	19.566	-0.141	-0.141	0.000	0.000	0.000	0.000
150	A	152	ASN	0	-0.051	-0.008	21.812	0.025	0.025	0.000	0.000	0.000	0.000
151	A	153	GLN	0	0.036	-0.007	23.422	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	154	TYR	0	-0.012	-0.004	25.981	0.000	0.000	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.018	0.010	19.227	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.841	0.913	21.438	0.178	0.178	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.908	-0.953	22.455	-0.120	-0.120	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.019	0.007	23.105	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	ALA	0	-0.019	-0.013	19.227	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.941	-0.964	21.139	-0.180	-0.180	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.934	-0.951	23.579	-0.097	-0.097	0.000	0.000	0.000	0.000
160	A	163	SER	0	-0.002	-0.006	22.179	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.906	-0.961	17.244	-0.275	-0.275	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.060	-0.022	20.611	0.020	0.020	0.000	0.000	0.000	0.000
163	A	166	THR	0	0.011	0.001	20.753	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	167	ASN	0	-0.010	-0.002	22.250	0.011	0.011	0.000	0.000	0.000	0.000
165	A	168	TYR	0	-0.026	-0.043	23.905	0.007	0.007	0.000	0.000	0.000	0.000
166	A	169	ASP	-1	-0.917	-0.943	26.515	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	170	VAL	0	-0.077	-0.011	21.283	0.007	0.007	0.000	0.000	0.000	0.000
168	A	171	THR	0	0.002	-0.013	24.727	0.008	0.008	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.064	0.031	22.949	0.000	0.000	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.962	0.978	23.735	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	174	SER	0	-0.022	-0.028	24.326	0.002	0.002	0.000	0.000	0.000	0.000
172	A	175	LEU	0	0.028	0.018	17.602	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	176	ALA	0	0.023	0.006	20.742	0.001	0.001	0.000	0.000	0.000	0.000
174	A	177	ALA	0	-0.016	-0.010	22.202	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	178	ALA	0	0.005	0.005	20.773	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.019	-0.020	15.671	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.863	-0.916	18.897	0.079	0.079	0.000	0.000	0.000	0.000
178	A	181	LYS	1	0.834	0.913	21.479	0.038	0.038	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.015	0.026	16.279	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	183	PRO	0	0.029	0.013	16.730	0.013	0.013	0.000	0.000	0.000	0.000
181	A	184	GLY	0	0.022	0.005	15.406	0.031	0.031	0.000	0.000	0.000	0.000
182	A	185	VAL	0	0.047	0.006	11.641	0.019	0.019	0.000	0.000	0.000	0.000
183	A	186	LYS	1	0.815	0.911	12.116	-0.054	-0.054	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.825	-0.915	13.660	0.311	0.311	0.000	0.000	0.000	0.000
185	A	188	ASP	-1	-0.738	-0.847	7.241	0.030	0.030	0.000	0.000	0.000	0.000
186	A	189	ASN	0	0.015	-0.021	7.438	0.088	0.088	0.000	0.000	0.000	0.000
187	A	190	ALA	0	-0.132	-0.039	4.189	0.452	0.591	0.000	-0.045	-0.093	0.000
188	A	191	VAL	0	0.053	0.011	5.449	0.582	0.582	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.829	0.935	8.772	-0.401	-0.401	0.000	0.000	0.000	0.000
190	A	193	THR	0	-0.017	-0.030	10.691	-0.066	-0.066	0.000	0.000	0.000	0.000
191	A	194	THR	0	0.009	0.021	9.313	0.011	0.011	0.000	0.000	0.000	0.000
192	A	195	PHE	0	0.063	0.027	11.655	-0.097	-0.097	0.000	0.000	0.000	0.000
193	A	196	GLN	0	-0.020	-0.010	14.248	-0.068	-0.068	0.000	0.000	0.000	0.000
194	A	197	SER	0	-0.020	-0.015	14.325	-0.044	-0.044	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.003	0.023	13.818	-0.043	-0.043	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.002	0.010	17.488	-0.030	-0.030	0.000	0.000	0.000	0.000
197	A	200	THR	0	0.007	-0.005	19.355	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	201	SER	0	-0.043	-0.024	18.839	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	202	LEU	0	-0.019	-0.023	20.920	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	203	ASP	-1	-0.836	-0.915	23.257	0.078	0.078	0.000	0.000	0.000	0.000
201	A	204	ASN	0	-0.054	-0.025	24.597	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	205	LEU	0	-0.006	0.012	24.380	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	206	ASP	-1	-0.827	-0.893	26.815	0.047	0.047	0.000	0.000	0.000	0.000
204	A	207	LYS	1	0.810	0.883	28.493	-0.091	-0.091	0.000	0.000	0.000	0.000
205	A	208	ASP	-1	-0.820	-0.905	28.478	0.083	0.083	0.000	0.000	0.000	0.000
206	A	209	VAL	0	-0.031	-0.019	30.295	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	210	LYS	1	0.849	0.908	32.264	-0.053	-0.053	0.000	0.000	0.000	0.000
208	A	211	SER	0	-0.036	-0.024	34.348	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	212	VAL	0	-0.027	-0.012	34.286	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.925	-0.971	36.804	0.029	0.029	0.000	0.000	0.000	0.000
211	A	214	GLN	0	0.031	0.025	39.066	0.000	0.000	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.795	0.867	38.744	-0.046	-0.046	0.000	0.000	0.000	0.000
213	A	216	ALA	0	-0.014	-0.014	40.913	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	217	GLU	-1	-0.924	-0.950	42.674	0.025	0.025	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.813	-0.887	43.771	0.037	0.037	0.000	0.000	0.000	0.000
216	A	219	LEU	0	-0.059	-0.030	43.698	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-0.865	-0.941	46.775	0.018	0.018	0.000	0.000	0.000	0.000
218	A	221	THR	0	-0.003	-0.005	48.898	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	222	ALA	0	-0.020	-0.011	50.048	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	223	LEU	0	-0.010	-0.003	49.134	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.901	-0.930	52.616	0.017	0.017	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.740	0.848	54.040	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	226	ALA	0	-0.014	-0.014	54.957	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	227	GLU	-1	-0.827	-0.920	55.006	0.015	0.015	0.000	0.000	0.000	0.000
225	A	228	ARG	1	0.925	0.962	58.580	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	229	GLN	0	-0.024	-0.005	60.032	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	230	LEU	0	0.024	0.015	60.038	0.000	0.000	0.000	0.000	0.000	0.000
228	A	231	GLU	-1	-0.895	-0.931	62.282	0.011	0.011	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.839	0.910	64.735	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	233	ALA	0	-0.004	-0.009	64.938	0.000	0.000	0.000	0.000	0.000	0.000
231	A	234	GLU	-1	-0.903	-0.964	64.455	0.012	0.012	0.000	0.000	0.000	0.000
232	A	235	LYS	1	0.812	0.893	67.843	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	236	ALA	0	0.000	0.003	70.129	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	ALA	0	0.013	-0.003	70.025	0.000	0.000	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.789	-0.874	70.536	0.010	0.010	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.956	-0.961	73.793	0.010	0.010	0.000	0.000	0.000	0.000
237	A	240	ALA	0	-0.003	-0.010	74.919	0.000	0.000	0.000	0.000	0.000	0.000
238	A	241	GLU	-1	-0.828	-0.912	73.186	0.010	0.010	0.000	0.000	0.000	0.000
239	A	242	THR	0	-0.033	-0.024	77.396	0.000	0.000	0.000	0.000	0.000	0.000
240	A	243	GLU	-1	-0.863	-0.929	79.691	0.008	0.008	0.000	0.000	0.000	0.000
241	A	244	SER	0	-0.031	-0.015	80.097	0.000	0.000	0.000	0.000	0.000	0.000
242	A	245	SER	0	-0.069	-0.040	80.894	0.000	0.000	0.000	0.000	0.000	0.000
243	A	246	LYS	1	0.785	0.880	83.435	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	247	VAL	0	-0.062	-0.009	85.512	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLY)